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 3m52_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMDFPQHSQ HVLEQLNQQR QLGLLCDCTF VVDGVHFKAH KAVLAACSEY DATA SEQUENCE FKMLFVDQKD VVHLDISNAA GLGQVLEFMY TAKLSLSPEN VDDVLAVATF DATA SEQUENCE LQMQDIITAC HALKSLA 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 -1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 0 S N -0.525 115.173 115.700 -0.003 0.000 2.565 0 S HA 0.748 5.218 4.470 0.000 0.000 0.269 0 S C -0.958 173.649 174.600 0.012 0.000 1.153 0 S CA -0.496 57.707 58.200 0.005 0.000 0.835 0 S CB 1.320 64.525 63.200 0.009 0.000 1.122 0 S HN 0.327 nan 8.310 nan 0.000 0.462 1 M N 1.424 121.036 119.600 0.020 0.000 2.872 1 M HA 0.417 4.897 4.480 0.000 0.000 0.290 1 M C -0.947 175.396 176.300 0.072 0.000 1.180 1 M CA -0.702 54.614 55.300 0.026 0.000 0.839 1 M CB 0.998 33.594 32.600 -0.006 0.000 1.667 1 M HN 0.785 nan 8.290 nan 0.000 0.512 2 D N 0.712 121.156 120.400 0.073 0.000 2.348 2 D HA 0.020 4.660 4.640 0.000 0.000 0.259 2 D C 0.341 176.736 176.300 0.159 0.000 1.296 2 D CA 0.316 54.377 54.000 0.103 0.000 0.931 2 D CB 0.054 40.894 40.800 0.066 0.000 1.067 2 D HN 0.375 nan 8.370 nan 0.000 0.503 3 F N 5.537 125.521 119.950 0.057 0.000 2.163 3 F HA 0.095 4.622 4.527 0.000 0.000 0.297 3 F C -1.075 174.779 175.800 0.089 0.000 1.094 3 F CA 0.388 58.441 58.000 0.088 0.000 1.290 3 F CB -0.667 38.367 39.000 0.057 0.000 1.017 3 F HN 0.394 nan 8.300 nan 0.000 0.483 4 P HA -0.133 nan 4.420 nan 0.000 0.217 4 P C 1.662 178.907 177.300 -0.092 0.000 1.150 4 P CA 2.498 65.564 63.100 -0.056 0.000 0.832 4 P CB -0.454 31.274 31.700 0.047 0.000 0.787 5 Q N -0.330 119.456 119.800 -0.023 0.000 2.079 5 Q HA -0.244 4.096 4.340 0.000 0.000 0.200 5 Q C 2.158 178.157 176.000 -0.002 0.000 0.974 5 Q CA 2.168 57.967 55.803 -0.007 0.000 0.840 5 Q CB -2.098 nan 28.738 nan 0.000 0.898 5 Q HN 0.411 nan 8.270 nan 0.000 0.430 6 H N 0.874 119.887 119.070 -0.095 0.000 2.326 6 H HA -0.083 4.473 4.556 0.000 0.000 0.301 6 H C 2.414 177.646 175.328 -0.160 0.000 1.081 6 H CA 2.808 58.817 56.048 -0.064 0.000 1.334 6 H CB -0.082 29.648 29.762 -0.054 0.000 1.385 6 H HN 0.581 nan 8.280 nan 0.000 0.504 7 S N -0.144 115.256 115.700 -0.501 0.000 2.382 7 S HA -0.227 4.243 4.470 0.000 0.000 0.228 7 S C 2.070 176.446 174.600 -0.374 0.000 1.027 7 S CA 1.282 59.143 58.200 -0.565 0.000 0.991 7 S CB -0.337 62.452 63.200 -0.685 0.000 0.823 7 S HN 0.617 nan 8.310 nan 0.000 0.469 8 Q N 0.622 120.269 119.800 -0.255 0.000 2.030 8 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 8 Q C 2.354 178.274 176.000 -0.133 0.000 0.986 8 Q CA 1.838 57.544 55.803 -0.161 0.000 0.843 8 Q CB -0.542 28.139 28.738 -0.094 0.000 0.904 8 Q HN 0.896 nan 8.270 nan 0.000 0.420 9 H N 0.204 119.159 119.070 -0.191 0.000 2.319 9 H HA -0.116 4.440 4.556 0.000 0.000 0.299 9 H C 1.958 177.174 175.328 -0.187 0.000 1.092 9 H CA 1.613 57.567 56.048 -0.157 0.000 1.302 9 H CB 0.025 29.716 29.762 -0.118 0.000 1.373 9 H HN 0.071 nan 8.280 nan 0.000 0.497 10 V N 1.529 121.011 119.914 -0.719 0.000 2.287 10 V HA -0.269 3.852 4.120 0.000 0.000 0.248 10 V C 2.983 178.852 176.094 -0.376 0.000 1.053 10 V CA 1.682 63.590 62.300 -0.653 0.000 1.027 10 V CB -0.868 30.598 31.823 -0.595 0.000 0.646 10 V HN 0.317 nan 8.190 nan 0.000 0.447 11 L N 0.335 121.382 121.223 -0.294 0.000 2.017 11 L HA -0.171 4.170 4.340 0.000 0.000 0.208 11 L C 2.395 179.193 176.870 -0.120 0.000 1.073 11 L CA 1.970 56.690 54.840 -0.200 0.000 0.745 11 L CB -0.848 41.093 42.059 -0.196 0.000 0.894 11 L HN 0.378 nan 8.230 nan 0.000 0.432 12 E N -1.118 119.011 120.200 -0.117 0.000 2.160 12 E HA -0.242 4.108 4.350 0.000 0.000 0.195 12 E C 2.103 178.676 176.600 -0.044 0.000 0.991 12 E CA 1.006 57.372 56.400 -0.058 0.000 0.810 12 E CB -0.044 29.635 29.700 -0.036 0.000 0.742 12 E HN 0.547 nan 8.360 nan 0.000 0.466 13 Q N 0.066 119.805 119.800 -0.102 0.000 2.137 13 Q HA -0.036 4.304 4.340 0.000 0.000 0.198 13 Q C 2.292 178.264 176.000 -0.047 0.000 0.960 13 Q CA 0.755 56.507 55.803 -0.086 0.000 0.847 13 Q CB 0.023 28.654 28.738 -0.178 0.000 0.915 13 Q HN 0.369 nan 8.270 nan 0.000 0.448 14 L N 0.709 121.900 121.223 -0.052 0.000 2.141 14 L HA -0.150 4.190 4.340 0.000 0.000 0.209 14 L C 2.102 179.126 176.870 0.257 0.000 1.094 14 L CA 0.776 55.634 54.840 0.031 0.000 0.763 14 L CB -0.343 41.678 42.059 -0.064 0.000 0.908 14 L HN 0.192 nan 8.230 nan 0.000 0.437 15 N N 0.144 118.968 118.700 0.208 0.000 2.142 15 N HA -0.194 4.547 4.740 0.000 0.000 0.186 15 N C 1.899 177.404 175.510 -0.009 0.000 1.023 15 N CA 1.286 54.395 53.050 0.097 0.000 0.852 15 N CB 0.062 38.598 38.487 0.082 0.000 0.998 15 N HN 0.191 nan 8.380 nan 0.000 0.424 16 Q N 0.145 119.952 119.800 0.012 0.000 2.096 16 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 16 Q C 2.101 178.108 176.000 0.010 0.000 0.982 16 Q CA 1.586 57.389 55.803 0.001 0.000 0.850 16 Q CB -0.080 28.662 28.738 0.006 0.000 0.901 16 Q HN 0.516 nan 8.270 nan 0.000 0.422 17 Q N -0.283 119.548 119.800 0.051 0.000 2.061 17 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 17 Q C 2.131 178.159 176.000 0.046 0.000 0.984 17 Q CA 1.558 57.416 55.803 0.092 0.000 0.846 17 Q CB -0.229 28.628 28.738 0.199 0.000 0.902 17 Q HN 0.273 nan 8.270 nan 0.000 0.421 18 R N 1.011 121.512 120.500 0.003 0.000 2.080 18 R HA -0.191 4.149 4.340 0.000 0.000 0.236 18 R C 1.956 178.168 176.300 -0.145 0.000 1.137 18 R CA 1.739 57.719 56.100 -0.200 0.000 0.943 18 R CB -0.067 29.923 30.300 -0.517 0.000 0.846 18 R HN 0.279 nan 8.270 nan 0.000 0.431 19 Q N -0.375 119.360 119.800 -0.109 0.000 2.508 19 Q HA -0.102 4.239 4.340 0.000 0.000 0.214 19 Q C 0.842 176.819 176.000 -0.039 0.000 0.979 19 Q CA 0.546 56.309 55.803 -0.066 0.000 0.911 19 Q CB 0.260 28.968 28.738 -0.050 0.000 0.969 19 Q HN 0.255 nan 8.270 nan 0.000 0.504 20 L N -1.725 119.476 121.223 -0.037 0.000 2.858 20 L HA 0.270 4.610 4.340 0.000 0.000 0.251 20 L C 1.008 177.862 176.870 -0.027 0.000 1.149 20 L CA 0.706 55.533 54.840 -0.022 0.000 0.955 20 L CB 0.733 42.786 42.059 -0.009 0.000 1.289 20 L HN 0.201 nan 8.230 nan 0.000 0.542 21 G N 0.214 108.985 108.800 -0.048 0.000 2.175 21 G HA2 -0.327 3.633 3.960 0.000 0.000 0.265 21 G HA3 -0.327 3.633 3.960 0.000 0.000 0.265 21 G C 0.529 175.398 174.900 -0.050 0.000 0.979 21 G CA 0.565 45.630 45.100 -0.059 0.000 0.663 21 G HN 0.273 nan 8.290 nan 0.000 0.533 22 L N 0.737 121.947 121.223 -0.022 0.000 2.433 22 L HA 0.437 4.777 4.340 0.000 0.000 0.275 22 L C 1.579 178.481 176.870 0.054 0.000 1.128 22 L CA -0.075 54.774 54.840 0.015 0.000 0.875 22 L CB 0.291 42.370 42.059 0.033 0.000 1.171 22 L HN 0.388 nan 8.230 nan 0.000 0.463 23 L N 3.102 124.349 121.223 0.039 0.000 4.179 23 L HA -0.293 4.047 4.340 0.000 0.000 0.418 23 L C 0.133 177.027 176.870 0.039 0.000 1.168 23 L CA -0.062 54.820 54.840 0.071 0.000 0.972 23 L CB -1.877 40.257 42.059 0.126 0.000 2.005 23 L HN 0.639 nan 8.230 nan 0.000 0.935 24 C N 1.338 120.561 119.300 -0.128 0.000 2.593 24 C HA 0.318 4.778 4.460 0.000 0.000 0.409 24 C C 1.384 176.297 174.990 -0.128 0.000 1.304 24 C CA 0.270 59.120 59.018 -0.281 0.000 2.007 24 C CB 0.643 28.198 27.740 -0.308 0.000 2.614 24 C HN 0.549 nan 8.230 nan 0.000 0.585 25 D N -0.124 120.204 120.400 -0.120 0.000 2.540 25 D HA 0.177 4.818 4.640 0.000 0.000 0.229 25 D C 0.055 176.289 176.300 -0.110 0.000 1.250 25 D CA -0.034 53.911 54.000 -0.092 0.000 0.817 25 D CB -0.391 40.361 40.800 -0.080 0.000 1.060 25 D HN 0.685 nan 8.370 nan 0.000 0.508 26 C N -1.606 117.634 119.300 -0.099 0.000 3.332 26 C HA 0.876 5.336 4.460 0.000 0.000 0.329 26 C C -0.806 174.178 174.990 -0.009 0.000 1.434 26 C CA -0.579 58.405 59.018 -0.057 0.000 1.314 26 C CB 1.468 29.162 27.740 -0.076 0.000 1.664 26 C HN 0.043 nan 8.230 nan 0.000 0.457 27 T N 1.809 116.371 114.554 0.012 0.000 2.815 27 T HA 0.496 4.846 4.350 0.000 0.000 0.289 27 T C -1.146 173.596 174.700 0.070 0.000 1.000 27 T CA 0.170 62.270 62.100 0.001 0.000 0.958 27 T CB 0.695 69.464 68.868 -0.165 0.000 0.944 27 T HN 0.588 nan 8.240 nan 0.000 0.442 28 F N 4.770 124.731 119.950 0.019 0.000 2.371 28 F HA 0.522 5.049 4.527 0.000 0.000 0.363 28 F C -0.131 175.764 175.800 0.159 0.000 1.122 28 F CA -0.677 57.361 58.000 0.064 0.000 1.129 28 F CB 0.551 39.585 39.000 0.056 0.000 1.173 28 F HN 0.244 nan 8.300 nan 0.000 0.489 29 V N 6.941 126.775 119.914 -0.133 0.000 2.498 29 V HA 0.352 4.472 4.120 0.000 0.000 0.279 29 V C -0.383 175.746 176.094 0.058 0.000 1.048 29 V CA -0.553 61.767 62.300 0.033 0.000 0.967 29 V CB 1.166 32.981 31.823 -0.014 0.000 0.988 29 V HN 0.506 nan 8.190 nan 0.000 0.473 30 V N 3.817 123.910 119.914 0.298 0.000 2.488 30 V HA 0.392 4.512 4.120 0.000 0.000 0.293 30 V C 0.128 176.366 176.094 0.241 0.000 1.027 30 V CA -0.495 61.976 62.300 0.285 0.000 0.862 30 V CB 1.203 33.264 31.823 0.396 0.000 1.008 30 V HN 0.960 nan 8.190 nan 0.000 0.428 31 D N 4.074 124.557 120.400 0.139 0.000 2.708 31 D HA -0.189 4.451 4.640 0.000 0.000 0.236 31 D C 1.344 177.699 176.300 0.092 0.000 1.146 31 D CA 2.288 56.348 54.000 0.100 0.000 0.662 31 D CB -0.991 39.870 40.800 0.102 0.000 1.059 31 D HN 1.462 nan 8.370 nan 0.000 0.428 32 G N -2.408 106.450 108.800 0.096 0.000 2.241 32 G HA2 -0.316 3.644 3.960 0.000 0.000 0.244 32 G HA3 -0.316 3.644 3.960 0.000 0.000 0.244 32 G C 0.419 175.375 174.900 0.094 0.000 0.998 32 G CA 0.244 45.392 45.100 0.081 0.000 0.621 32 G HN 0.783 nan 8.290 nan 0.000 0.519 33 V N 2.459 122.439 119.914 0.110 0.000 2.498 33 V HA 0.394 4.514 4.120 0.000 0.000 0.279 33 V C 0.697 176.817 176.094 0.044 0.000 1.048 33 V CA -0.681 61.609 62.300 -0.015 0.000 0.967 33 V CB 1.085 32.860 31.823 -0.081 0.000 0.988 33 V HN 0.394 nan 8.190 nan 0.000 0.473 34 H N 4.239 123.144 119.070 -0.275 0.000 2.582 34 H HA 0.446 5.003 4.556 0.000 0.000 0.345 34 H C -1.247 173.817 175.328 -0.441 0.000 1.104 34 H CA -0.231 55.701 56.048 -0.193 0.000 1.390 34 H CB 0.893 30.584 29.762 -0.119 0.000 1.461 34 H HN 0.486 nan 8.280 nan 0.000 0.551 35 F N 1.906 121.959 119.950 0.172 0.000 2.585 35 F HA 0.203 4.730 4.527 0.000 0.000 0.319 35 F C -0.131 175.699 175.800 0.050 0.000 1.165 35 F CA -1.101 56.960 58.000 0.101 0.000 0.949 35 F CB 1.428 40.506 39.000 0.131 0.000 1.218 35 F HN 0.285 nan 8.300 nan 0.000 0.453 36 K N 2.384 122.863 120.400 0.132 0.000 2.326 36 K HA 0.781 5.101 4.320 0.000 0.000 0.275 36 K C -0.296 176.262 176.600 -0.070 0.000 1.018 36 K CA -0.214 56.078 56.287 0.007 0.000 0.962 36 K CB 1.441 33.906 32.500 -0.058 0.000 0.953 36 K HN 0.743 nan 8.250 nan 0.000 0.475 37 A N 2.146 124.905 122.820 -0.101 0.000 2.609 37 A HA 0.440 4.760 4.320 0.000 0.000 0.291 37 A C -1.658 175.834 177.584 -0.153 0.000 1.096 37 A CA -0.905 51.069 52.037 -0.106 0.000 0.684 37 A CB 0.669 19.701 19.000 0.052 0.000 1.282 37 A HN 0.786 nan 8.150 nan 0.000 0.412 38 H N 1.480 120.642 119.070 0.153 0.000 2.705 38 H HA 0.307 4.863 4.556 0.000 0.000 0.291 38 H C 1.061 176.371 175.328 -0.030 0.000 1.085 38 H CA -0.180 55.897 56.048 0.047 0.000 1.357 38 H CB 1.154 30.962 29.762 0.077 0.000 1.419 38 H HN 0.728 nan 8.280 nan 0.000 0.462 39 K N 2.531 122.873 120.400 -0.097 0.000 2.071 39 K HA -0.331 3.989 4.320 0.000 0.000 0.217 39 K C 2.175 178.730 176.600 -0.074 0.000 1.054 39 K CA 1.876 57.936 56.287 -0.378 0.000 0.937 39 K CB -0.195 31.891 32.500 -0.689 0.000 0.719 39 K HN 0.715 nan 8.250 nan 0.000 0.454 40 A N 0.668 123.477 122.820 -0.018 0.000 1.948 40 A HA -0.156 4.164 4.320 0.000 0.000 0.220 40 A C 2.336 179.948 177.584 0.046 0.000 1.177 40 A CA 1.789 53.844 52.037 0.029 0.000 0.636 40 A CB -0.557 18.443 19.000 -0.000 0.000 0.815 40 A HN 0.142 nan 8.150 nan 0.000 0.449 41 V N -0.098 119.834 119.914 0.030 0.000 2.379 41 V HA -0.191 3.930 4.120 0.000 0.000 0.245 41 V C 2.517 178.607 176.094 -0.006 0.000 1.044 41 V CA 1.696 63.958 62.300 -0.064 0.000 1.036 41 V CB -0.646 31.045 31.823 -0.220 0.000 0.664 41 V HN 0.570 nan 8.190 nan 0.000 0.453 42 L N 0.256 121.538 121.223 0.098 0.000 2.046 42 L HA -0.130 4.210 4.340 0.000 0.000 0.208 42 L C 2.749 179.842 176.870 0.372 0.000 1.077 42 L CA 1.589 56.545 54.840 0.192 0.000 0.747 42 L CB -0.874 41.264 42.059 0.132 0.000 0.896 42 L HN 0.350 nan 8.230 nan 0.000 0.432 43 A N 0.162 123.202 122.820 0.367 0.000 1.933 43 A HA -0.141 4.179 4.320 0.000 0.000 0.218 43 A C 2.514 180.208 177.584 0.183 0.000 1.175 43 A CA 1.676 53.895 52.037 0.304 0.000 0.628 43 A CB -0.615 18.568 19.000 0.304 0.000 0.814 43 A HN 0.403 nan 8.150 nan 0.000 0.444 44 A N -1.504 121.392 122.820 0.127 0.000 2.015 44 A HA -0.094 4.226 4.320 0.000 0.000 0.219 44 A C 2.165 179.799 177.584 0.084 0.000 1.163 44 A CA 1.609 53.690 52.037 0.074 0.000 0.646 44 A CB -0.896 18.114 19.000 0.018 0.000 0.806 44 A HN 0.588 nan 8.150 nan 0.000 0.448 45 C N -1.529 117.843 119.300 0.120 0.000 2.504 45 C HA 0.371 4.831 4.460 0.000 0.000 0.279 45 C C 1.340 176.431 174.990 0.169 0.000 1.358 45 C CA 0.705 59.809 59.018 0.143 0.000 1.747 45 C CB -0.474 27.362 27.740 0.160 0.000 2.037 45 C HN 0.487 nan 8.230 nan 0.000 0.503 46 S N -0.505 115.323 115.700 0.213 0.000 2.575 46 S HA 0.316 4.786 4.470 0.000 0.000 0.278 46 S C 0.081 174.725 174.600 0.073 0.000 1.139 46 S CA -0.277 58.001 58.200 0.131 0.000 0.954 46 S CB 1.209 64.482 63.200 0.123 0.000 1.054 46 S HN 0.244 nan 8.310 nan 0.000 0.483 47 E N 3.035 123.231 120.200 -0.005 0.000 2.153 47 E HA -0.122 4.228 4.350 0.000 0.000 0.194 47 E C 1.287 177.841 176.600 -0.077 0.000 0.988 47 E CA 1.748 58.130 56.400 -0.031 0.000 0.811 47 E CB -0.306 29.361 29.700 -0.054 0.000 0.746 47 E HN 0.791 nan 8.360 nan 0.000 0.466 48 Y N -0.239 119.874 120.300 -0.311 0.000 2.114 48 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 48 Y C 1.666 177.375 175.900 -0.318 0.000 1.143 48 Y CA 1.936 59.785 58.100 -0.418 0.000 1.135 48 Y CB -0.546 37.516 38.460 -0.663 0.000 0.980 48 Y HN 0.059 nan 8.280 nan 0.000 0.499 49 F N 0.620 120.486 119.950 -0.139 0.000 2.186 49 F HA -0.093 4.434 4.527 0.000 0.000 0.299 49 F C 2.483 178.043 175.800 -0.400 0.000 1.090 49 F CA 1.544 59.335 58.000 -0.349 0.000 1.307 49 F CB -1.000 37.987 39.000 -0.020 0.000 1.019 49 F HN 0.002 nan 8.300 nan 0.000 0.489 50 K N -0.038 120.386 120.400 0.040 0.000 2.009 50 K HA -0.251 4.069 4.320 0.000 0.000 0.210 50 K C 2.125 178.700 176.600 -0.042 0.000 1.049 50 K CA 1.774 58.100 56.287 0.066 0.000 0.929 50 K CB -0.295 32.245 32.500 0.066 0.000 0.714 50 K HN 0.101 nan 8.250 nan 0.000 0.440 51 M N 0.523 120.042 119.600 -0.136 0.000 2.279 51 M HA -0.099 4.381 4.480 0.000 0.000 0.264 51 M C 1.706 177.878 176.300 -0.213 0.000 1.062 51 M CA 0.931 56.139 55.300 -0.153 0.000 1.099 51 M CB -0.065 32.429 32.600 -0.176 0.000 1.394 51 M HN 0.177 nan 8.290 nan 0.000 0.426 52 L N -1.388 119.602 121.223 -0.388 0.000 2.156 52 L HA -0.044 4.296 4.340 0.000 0.000 0.208 52 L C 1.509 178.211 176.870 -0.280 0.000 1.095 52 L CA 1.732 56.305 54.840 -0.444 0.000 0.770 52 L CB -0.542 41.112 42.059 -0.674 0.000 0.914 52 L HN 0.218 nan 8.230 nan 0.000 0.439 53 F N -2.224 117.729 119.950 0.005 0.000 2.335 53 F HA 0.023 4.550 4.527 0.000 0.000 0.296 53 F C 2.268 178.075 175.800 0.011 0.000 1.091 53 F CA 0.564 58.575 58.000 0.018 0.000 1.399 53 F CB -1.247 37.775 39.000 0.036 0.000 1.067 53 F HN -0.201 nan 8.300 nan 0.000 0.520 54 V N -0.287 119.718 119.914 0.152 0.000 2.244 54 V HA -0.202 3.918 4.120 0.000 0.000 0.244 54 V C 0.194 176.321 176.094 0.054 0.000 1.042 54 V CA 2.045 64.398 62.300 0.089 0.000 1.006 54 V CB -0.348 31.507 31.823 0.054 0.000 0.641 54 V HN 0.265 nan 8.190 nan 0.000 0.446 55 D N -1.959 118.454 120.400 0.021 0.000 2.445 55 D HA 0.166 4.806 4.640 0.000 0.000 0.236 55 D C 0.995 177.288 176.300 -0.012 0.000 1.315 55 D CA -0.200 53.808 54.000 0.014 0.000 0.924 55 D CB 0.671 41.479 40.800 0.013 0.000 1.447 55 D HN 0.403 nan 8.370 nan 0.000 0.532 56 Q N 2.454 122.250 119.800 -0.007 0.000 2.124 56 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 56 Q C 1.671 177.684 176.000 0.022 0.000 0.977 56 Q CA 0.880 56.667 55.803 -0.028 0.000 0.850 56 Q CB -0.105 28.631 28.738 -0.003 0.000 0.901 56 Q HN 0.377 nan 8.270 nan 0.000 0.429 57 K N 0.899 121.340 120.400 0.069 0.000 2.173 57 K HA -0.244 4.077 4.320 0.000 0.000 0.207 57 K C 0.693 177.335 176.600 0.069 0.000 1.046 57 K CA 1.892 58.256 56.287 0.129 0.000 0.929 57 K CB -0.057 32.495 32.500 0.087 0.000 0.720 57 K HN 0.200 nan 8.250 nan 0.000 0.453 58 D N 0.185 120.585 120.400 -0.001 0.000 2.323 58 D HA 0.003 4.643 4.640 0.000 0.000 0.209 58 D C 0.358 176.606 176.300 -0.088 0.000 0.973 58 D CA 0.252 54.233 54.000 -0.032 0.000 0.874 58 D CB 0.422 41.208 40.800 -0.024 0.000 0.930 58 D HN 0.005 nan 8.370 nan 0.000 0.521 59 V N -0.255 119.572 119.914 -0.145 0.000 3.177 59 V HA 0.299 4.419 4.120 0.000 0.000 0.319 59 V C -0.140 175.775 176.094 -0.298 0.000 1.125 59 V CA -1.017 61.184 62.300 -0.164 0.000 1.029 59 V CB 2.363 34.100 31.823 -0.143 0.000 1.119 59 V HN -0.210 nan 8.190 nan 0.000 0.452 60 V N 4.062 123.895 119.914 -0.136 0.000 2.617 60 V HA 0.114 4.234 4.120 0.000 0.000 0.304 60 V C 0.160 176.201 176.094 -0.088 0.000 1.040 60 V CA 0.042 62.276 62.300 -0.110 0.000 1.149 60 V CB 0.226 32.098 31.823 0.082 0.000 0.914 60 V HN 0.892 nan 8.190 nan 0.000 0.487 61 H N 7.550 126.688 119.070 0.115 0.000 2.982 61 H HA 0.277 4.833 4.556 0.000 0.000 0.261 61 H C -0.057 175.328 175.328 0.096 0.000 1.603 61 H CA -0.096 56.011 56.048 0.098 0.000 1.398 61 H CB 0.200 29.995 29.762 0.055 0.000 1.693 61 H HN 0.437 nan 8.280 nan 0.000 0.535 62 L N 3.043 124.394 121.223 0.213 0.000 2.342 62 L HA 0.179 4.520 4.340 0.000 0.000 0.276 62 L C -0.271 176.648 176.870 0.082 0.000 0.997 62 L CA -0.827 54.068 54.840 0.091 0.000 0.838 62 L CB 1.676 43.717 42.059 -0.030 0.000 1.224 62 L HN 0.299 nan 8.230 nan 0.000 0.416 63 D N 5.160 125.581 120.400 0.034 0.000 2.374 63 D HA 0.109 4.749 4.640 0.000 0.000 0.240 63 D C 1.124 177.397 176.300 -0.045 0.000 1.229 63 D CA -0.178 53.836 54.000 0.023 0.000 0.895 63 D CB 0.654 41.467 40.800 0.020 0.000 1.046 63 D HN 0.556 nan 8.370 nan 0.000 0.498 64 I N 0.825 121.364 120.570 -0.051 0.000 3.793 64 I HA 0.049 4.219 4.170 0.000 0.000 0.315 64 I C 1.861 177.949 176.117 -0.048 0.000 1.275 64 I CA -0.275 60.956 61.300 -0.114 0.000 1.214 64 I CB 0.022 37.916 38.000 -0.178 0.000 1.018 64 I HN 0.182 nan 8.210 nan 0.000 0.439 65 S N 2.937 118.620 115.700 -0.029 0.000 2.409 65 S HA -0.271 4.199 4.470 0.000 0.000 0.237 65 S C 1.575 176.182 174.600 0.012 0.000 1.060 65 S CA 2.397 60.587 58.200 -0.016 0.000 1.052 65 S CB -0.584 62.615 63.200 -0.002 0.000 0.871 65 S HN 0.675 nan 8.310 nan 0.000 0.465 66 N N 1.482 120.180 118.700 -0.003 0.000 2.268 66 N HA 0.357 5.097 4.740 0.000 0.000 0.204 66 N C 0.014 175.518 175.510 -0.010 0.000 1.124 66 N CA 0.617 53.669 53.050 0.003 0.000 0.838 66 N CB 0.196 38.680 38.487 -0.005 0.000 0.994 66 N HN 0.543 nan 8.380 nan 0.000 0.489 67 A N 0.764 123.571 122.820 -0.022 0.000 2.520 67 A HA 0.464 4.784 4.320 0.000 0.000 0.245 67 A C 0.605 178.187 177.584 -0.004 0.000 1.072 67 A CA -0.348 51.668 52.037 -0.036 0.000 0.761 67 A CB 0.076 19.043 19.000 -0.055 0.000 1.004 67 A HN 0.276 nan 8.150 nan 0.000 0.499 68 A N 2.034 124.846 122.820 -0.015 0.000 2.492 68 A HA 0.514 4.834 4.320 0.000 0.000 0.254 68 A C 1.572 179.157 177.584 0.002 0.000 1.091 68 A CA 0.659 52.694 52.037 -0.003 0.000 0.768 68 A CB -0.634 18.359 19.000 -0.012 0.000 1.028 68 A HN 2.725 nan 8.150 nan 0.000 0.498 69 G N 1.233 110.043 108.800 0.017 0.000 2.213 69 G HA2 -0.222 3.738 3.960 0.000 0.000 0.236 69 G HA3 -0.222 3.738 3.960 0.000 0.000 0.236 69 G C 0.830 175.760 174.900 0.050 0.000 0.991 69 G CA 0.571 45.684 45.100 0.020 0.000 0.629 69 G HN 1.281 nan 8.290 nan 0.000 0.517 70 L N 1.824 123.093 121.223 0.076 0.000 2.046 70 L HA 0.283 4.623 4.340 0.000 0.000 0.208 70 L C 2.774 179.741 176.870 0.161 0.000 1.077 70 L CA 3.224 58.154 54.840 0.150 0.000 0.747 70 L CB -0.869 41.291 42.059 0.168 0.000 0.896 70 L HN 0.397 nan 8.230 nan 0.000 0.432 71 G N -1.535 107.325 108.800 0.101 0.000 2.475 71 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 71 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 71 G C 1.449 176.353 174.900 0.006 0.000 1.125 71 G CA 0.894 46.014 45.100 0.032 0.000 0.755 71 G HN 0.451 nan 8.290 nan 0.000 0.565 72 Q N -0.387 119.435 119.800 0.037 0.000 2.230 72 Q HA 0.093 4.433 4.340 0.000 0.000 0.202 72 Q C 2.764 178.811 176.000 0.078 0.000 0.963 72 Q CA 0.597 56.427 55.803 0.045 0.000 0.866 72 Q CB -0.140 28.619 28.738 0.035 0.000 0.931 72 Q HN 0.379 nan 8.270 nan 0.000 0.452 73 V N 0.134 120.101 119.914 0.088 0.000 2.379 73 V HA -0.171 3.949 4.120 0.000 0.000 0.245 73 V C 1.927 178.090 176.094 0.116 0.000 1.044 73 V CA 1.193 63.566 62.300 0.123 0.000 1.036 73 V CB -0.413 31.511 31.823 0.168 0.000 0.664 73 V HN 0.326 nan 8.190 nan 0.000 0.453 74 L N 0.054 121.277 121.223 -0.000 0.000 2.017 74 L HA -0.113 4.227 4.340 0.000 0.000 0.208 74 L C 2.430 179.276 176.870 -0.041 0.000 1.073 74 L CA 1.966 56.685 54.840 -0.202 0.000 0.745 74 L CB -0.804 40.970 42.059 -0.476 0.000 0.894 74 L HN 0.229 nan 8.230 nan 0.000 0.432 75 E N -0.634 119.553 120.200 -0.022 0.000 2.085 75 E HA -0.280 4.070 4.350 0.000 0.000 0.194 75 E C 2.139 178.795 176.600 0.094 0.000 0.994 75 E CA 1.673 58.084 56.400 0.019 0.000 0.801 75 E CB -0.521 29.182 29.700 0.005 0.000 0.743 75 E HN 0.584 nan 8.360 nan 0.000 0.453 76 F N 1.140 121.089 119.950 -0.002 0.000 2.095 76 F HA -0.232 4.296 4.527 0.000 0.000 0.298 76 F C 2.458 178.257 175.800 -0.001 0.000 1.104 76 F CA 1.589 59.592 58.000 0.004 0.000 1.232 76 F CB -0.262 38.742 39.000 0.007 0.000 0.987 76 F HN -0.042 nan 8.300 nan 0.000 0.475 77 M N -1.270 118.438 119.600 0.179 0.000 2.108 77 M HA -0.319 4.161 4.480 0.000 0.000 0.257 77 M C 1.756 177.923 176.300 -0.222 0.000 1.071 77 M CA 2.086 57.385 55.300 -0.003 0.000 1.093 77 M CB -0.737 31.836 32.600 -0.045 0.000 1.345 77 M HN 0.247 nan 8.290 nan 0.000 0.403 78 Y N -1.317 118.910 120.300 -0.121 0.000 2.478 78 Y HA 0.008 4.558 4.550 0.000 0.000 0.261 78 Y C 2.560 178.365 175.900 -0.158 0.000 1.127 78 Y CA 1.149 59.175 58.100 -0.123 0.000 1.288 78 Y CB 0.173 38.581 38.460 -0.088 0.000 1.084 78 Y HN 0.352 nan 8.280 nan 0.000 0.530 79 T N -4.975 109.532 114.554 -0.078 0.000 2.955 79 T HA 0.458 4.808 4.350 0.000 0.000 0.251 79 T C 1.476 176.014 174.700 -0.271 0.000 1.002 79 T CA 0.360 62.385 62.100 -0.126 0.000 0.970 79 T CB 0.149 68.976 68.868 -0.069 0.000 1.091 79 T HN 0.172 nan 8.240 nan 0.000 0.495 80 A N 1.115 123.598 122.820 -0.561 0.000 2.847 80 A HA -0.137 4.183 4.320 0.000 0.000 0.263 80 A C 0.194 177.447 177.584 -0.551 0.000 1.391 80 A CA 0.986 52.469 52.037 -0.924 0.000 0.866 80 A CB -2.241 16.453 19.000 -0.509 0.000 1.057 80 A HN 0.541 nan 8.150 nan 0.000 0.673 81 K N -0.684 119.547 120.400 -0.281 0.000 2.274 81 K HA 0.667 4.987 4.320 0.000 0.000 0.262 81 K C -0.918 175.810 176.600 0.214 0.000 0.961 81 K CA -0.711 55.578 56.287 0.003 0.000 0.833 81 K CB 1.802 34.297 32.500 -0.008 0.000 1.102 81 K HN 0.323 nan 8.250 nan 0.000 0.436 82 L N 1.486 122.883 121.223 0.290 0.000 2.322 82 L HA 0.295 4.635 4.340 0.000 0.000 0.281 82 L C -0.366 176.575 176.870 0.118 0.000 1.014 82 L CA -0.005 54.993 54.840 0.263 0.000 0.815 82 L CB 1.895 44.084 42.059 0.217 0.000 1.247 82 L HN 0.481 nan 8.230 nan 0.000 0.421 83 S N 5.841 121.591 115.700 0.083 0.000 2.921 83 S HA 0.519 4.989 4.470 0.000 0.000 0.244 83 S C -0.238 174.380 174.600 0.029 0.000 1.291 83 S CA -0.448 57.782 58.200 0.048 0.000 1.010 83 S CB -0.398 62.827 63.200 0.041 0.000 1.255 83 S HN 0.410 nan 8.310 nan 0.000 0.492 84 L N 2.572 123.808 121.223 0.023 0.000 2.360 84 L HA 0.680 5.020 4.340 0.000 0.000 0.271 84 L C 0.461 177.335 176.870 0.008 0.000 1.057 84 L CA -0.390 54.454 54.840 0.007 0.000 0.803 84 L CB 1.429 43.487 42.059 -0.001 0.000 1.207 84 L HN 0.538 nan 8.230 nan 0.000 0.445 85 S N -0.003 115.698 115.700 0.002 0.000 2.579 85 S HA 0.494 4.965 4.470 0.000 0.000 0.272 85 S C -2.461 172.138 174.600 -0.002 0.000 1.141 85 S CA -1.257 56.945 58.200 0.003 0.000 0.843 85 S CB 1.910 65.114 63.200 0.005 0.000 1.122 85 S HN 0.279 nan 8.310 nan 0.000 0.468 86 P HA -0.180 nan 4.420 nan 0.000 0.217 86 P C 1.265 178.561 177.300 -0.006 0.000 1.148 86 P CA 1.715 64.813 63.100 -0.004 0.000 0.828 86 P CB -0.069 31.631 31.700 -0.001 0.000 0.783 87 E N -0.183 120.015 120.200 -0.004 0.000 2.152 87 E HA -0.158 4.192 4.350 0.000 0.000 0.192 87 E C 1.437 178.032 176.600 -0.008 0.000 0.983 87 E CA 1.135 57.532 56.400 -0.005 0.000 0.818 87 E CB -0.862 28.838 29.700 -0.001 0.000 0.758 87 E HN 0.292 nan 8.360 nan 0.000 0.467 88 N N 1.131 119.826 118.700 -0.009 0.000 2.236 88 N HA -0.034 4.707 4.740 0.000 0.000 0.196 88 N C 1.518 177.013 175.510 -0.025 0.000 1.114 88 N CA 0.402 53.444 53.050 -0.012 0.000 0.859 88 N CB 0.164 38.648 38.487 -0.005 0.000 0.982 88 N HN 0.119 nan 8.380 nan 0.000 0.493 89 V N 1.015 120.911 119.914 -0.029 0.000 2.287 89 V HA -0.227 3.893 4.120 0.000 0.000 0.248 89 V C 1.753 177.807 176.094 -0.067 0.000 1.053 89 V CA 2.166 64.437 62.300 -0.048 0.000 1.027 89 V CB -0.569 31.227 31.823 -0.046 0.000 0.646 89 V HN 0.218 nan 8.190 nan 0.000 0.447 90 D N 0.060 120.427 120.400 -0.055 0.000 2.117 90 D HA -0.137 4.504 4.640 0.000 0.000 0.198 90 D C 1.973 178.238 176.300 -0.058 0.000 0.982 90 D CA 1.411 55.374 54.000 -0.062 0.000 0.828 90 D CB -0.383 40.391 40.800 -0.043 0.000 0.967 90 D HN 0.436 nan 8.370 nan 0.000 0.464 91 D N 0.351 120.724 120.400 -0.044 0.000 2.097 91 D HA -0.099 4.541 4.640 0.000 0.000 0.195 91 D C 2.344 178.619 176.300 -0.041 0.000 0.989 91 D CA 0.491 54.468 54.000 -0.038 0.000 0.827 91 D CB -0.342 40.443 40.800 -0.025 0.000 0.966 91 D HN 0.065 nan 8.370 nan 0.000 0.456 92 V N 1.534 121.421 119.914 -0.044 0.000 2.343 92 V HA -0.202 3.918 4.120 0.000 0.000 0.247 92 V C 2.612 178.660 176.094 -0.077 0.000 1.051 92 V CA 1.058 63.327 62.300 -0.052 0.000 1.036 92 V CB -0.435 31.352 31.823 -0.059 0.000 0.654 92 V HN 0.216 nan 8.190 nan 0.000 0.451 93 L N -0.093 121.069 121.223 -0.102 0.000 2.017 93 L HA -0.194 4.146 4.340 0.000 0.000 0.208 93 L C 2.632 179.449 176.870 -0.087 0.000 1.073 93 L CA 1.943 56.702 54.840 -0.136 0.000 0.745 93 L CB -0.590 41.346 42.059 -0.205 0.000 0.894 93 L HN 0.376 nan 8.230 nan 0.000 0.432 94 A N -0.969 121.812 122.820 -0.065 0.000 1.883 94 A HA -0.237 4.083 4.320 0.000 0.000 0.217 94 A C 2.269 179.847 177.584 -0.009 0.000 1.186 94 A CA 2.121 54.136 52.037 -0.036 0.000 0.624 94 A CB -1.036 17.939 19.000 -0.042 0.000 0.822 94 A HN 0.353 nan 8.150 nan 0.000 0.444 95 V N -0.696 119.209 119.914 -0.015 0.000 2.719 95 V HA 0.014 4.134 4.120 0.000 0.000 0.252 95 V C 2.673 178.801 176.094 0.057 0.000 1.065 95 V CA 1.841 64.150 62.300 0.015 0.000 1.086 95 V CB -0.385 31.438 31.823 -0.001 0.000 0.700 95 V HN 0.589 nan 8.190 nan 0.000 0.467 96 A N -0.880 121.942 122.820 0.005 0.000 1.968 96 A HA -0.120 4.200 4.320 0.000 0.000 0.217 96 A C 2.287 179.859 177.584 -0.020 0.000 1.169 96 A CA 2.057 54.083 52.037 -0.017 0.000 0.638 96 A CB -0.819 18.133 19.000 -0.080 0.000 0.812 96 A HN 0.515 nan 8.150 nan 0.000 0.446 97 T N -0.625 113.923 114.554 -0.010 0.000 2.746 97 T HA -0.141 4.209 4.350 0.000 0.000 0.267 97 T C 1.607 176.301 174.700 -0.010 0.000 1.039 97 T CA 1.602 63.700 62.100 -0.005 0.000 1.142 97 T CB -0.402 68.472 68.868 0.011 0.000 0.866 97 T HN 0.501 nan 8.240 nan 0.000 0.444 98 F N 1.504 121.377 119.950 -0.129 0.000 2.134 98 F HA 0.046 4.573 4.527 0.000 0.000 0.299 98 F C 1.792 177.446 175.800 -0.243 0.000 1.097 98 F CA 1.106 58.989 58.000 -0.195 0.000 1.264 98 F CB -0.317 38.536 39.000 -0.244 0.000 1.001 98 F HN 0.043 nan 8.300 nan 0.000 0.479 99 L N -0.086 121.050 121.223 -0.144 0.000 2.478 99 L HA -0.055 4.285 4.340 0.000 0.000 0.223 99 L C 0.679 177.434 176.870 -0.191 0.000 1.140 99 L CA 0.653 55.352 54.840 -0.236 0.000 0.842 99 L CB -0.612 41.407 42.059 -0.066 0.000 0.953 99 L HN 0.259 nan 8.230 nan 0.000 0.452 100 Q N -0.058 119.654 119.800 -0.148 0.000 2.478 100 Q HA -0.191 4.149 4.340 0.000 0.000 0.286 100 Q C -0.292 175.684 176.000 -0.040 0.000 1.299 100 Q CA 0.518 56.264 55.803 -0.096 0.000 0.826 100 Q CB -1.318 27.350 28.738 -0.117 0.000 1.199 100 Q HN 0.462 nan 8.270 nan 0.000 0.451 101 M N 0.564 120.148 119.600 -0.026 0.000 2.080 101 M HA 0.126 4.606 4.480 0.000 0.000 0.350 101 M C 1.040 177.329 176.300 -0.018 0.000 1.143 101 M CA -0.190 55.109 55.300 -0.000 0.000 1.064 101 M CB 1.184 33.788 32.600 0.008 0.000 1.429 101 M HN 0.096 nan 8.290 nan 0.000 0.418 102 Q N 1.847 121.653 119.800 0.010 0.000 2.119 102 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 102 Q C 1.087 177.096 176.000 0.015 0.000 0.972 102 Q CA 1.938 57.750 55.803 0.014 0.000 0.847 102 Q CB 0.236 28.989 28.738 0.026 0.000 0.903 102 Q HN 0.611 nan 8.270 nan 0.000 0.433 103 D N -0.226 120.198 120.400 0.040 0.000 2.123 103 D HA -0.175 4.466 4.640 0.000 0.000 0.196 103 D C 1.804 178.058 176.300 -0.077 0.000 0.992 103 D CA 1.414 55.456 54.000 0.070 0.000 0.833 103 D CB -0.074 40.883 40.800 0.262 0.000 0.954 103 D HN 0.382 nan 8.370 nan 0.000 0.455 104 I N 0.651 121.053 120.570 -0.280 0.000 2.286 104 I HA -0.169 4.001 4.170 0.000 0.000 0.245 104 I C 2.516 178.518 176.117 -0.192 0.000 1.104 104 I CA 0.372 61.425 61.300 -0.411 0.000 1.397 104 I CB -0.075 37.599 38.000 -0.543 0.000 1.072 104 I HN -0.079 nan 8.210 nan 0.000 0.417 105 I N 0.982 121.488 120.570 -0.107 0.000 2.087 105 I HA -0.380 3.791 4.170 0.000 0.000 0.240 105 I C 2.732 178.882 176.117 0.056 0.000 1.054 105 I CA 2.441 63.725 61.300 -0.027 0.000 1.311 105 I CB -0.706 37.321 38.000 0.045 0.000 1.024 105 I HN 0.416 nan 8.210 nan 0.000 0.402 106 T N -1.270 113.327 114.554 0.071 0.000 2.995 106 T HA 0.074 4.425 4.350 0.000 0.000 0.269 106 T C 1.864 176.605 174.700 0.069 0.000 1.091 106 T CA 0.714 62.878 62.100 0.106 0.000 1.128 106 T CB -0.261 68.647 68.868 0.068 0.000 0.891 106 T HN 0.360 nan 8.240 nan 0.000 0.492 107 A N 0.926 123.754 122.820 0.013 0.000 1.873 107 A HA 0.006 4.326 4.320 0.000 0.000 0.215 107 A C 2.721 180.296 177.584 -0.015 0.000 1.186 107 A CA 1.341 53.380 52.037 0.004 0.000 0.616 107 A CB -1.380 17.606 19.000 -0.024 0.000 0.823 107 A HN 0.674 nan 8.150 nan 0.000 0.442 108 C N -1.359 117.898 119.300 -0.072 0.000 2.429 108 C HA -0.074 4.386 4.460 0.000 0.000 0.277 108 C C 2.618 177.551 174.990 -0.094 0.000 1.262 108 C CA 0.945 59.896 59.018 -0.112 0.000 1.733 108 C CB -1.571 26.052 27.740 -0.195 0.000 2.010 108 C HN 0.640 nan 8.230 nan 0.000 0.483 109 H N 0.798 119.855 119.070 -0.023 0.000 2.352 109 H HA -0.096 4.460 4.556 0.000 0.000 0.299 109 H C 2.436 177.759 175.328 -0.008 0.000 1.097 109 H CA 1.954 57.994 56.048 -0.015 0.000 1.311 109 H CB -0.655 29.099 29.762 -0.014 0.000 1.377 109 H HN 0.505 nan 8.280 nan 0.000 0.504 110 A N 1.257 124.145 122.820 0.114 0.000 1.877 110 A HA -0.124 4.196 4.320 0.000 0.000 0.216 110 A C 2.565 180.176 177.584 0.044 0.000 1.186 110 A CA 1.094 53.171 52.037 0.066 0.000 0.620 110 A CB -0.600 18.431 19.000 0.052 0.000 0.822 110 A HN 0.221 nan 8.150 nan 0.000 0.443 111 L N -0.571 120.669 121.223 0.029 0.000 2.109 111 L HA -0.098 4.242 4.340 0.000 0.000 0.207 111 L C 2.349 179.227 176.870 0.014 0.000 1.086 111 L CA 1.878 56.728 54.840 0.016 0.000 0.760 111 L CB -1.098 40.963 42.059 0.003 0.000 0.910 111 L HN 0.456 nan 8.230 nan 0.000 0.437 112 K N -0.623 119.785 120.400 0.014 0.000 2.057 112 K HA -0.120 4.200 4.320 0.000 0.000 0.207 112 K C 2.213 178.833 176.600 0.032 0.000 1.049 112 K CA 1.508 57.805 56.287 0.017 0.000 0.931 112 K CB -0.031 32.477 32.500 0.014 0.000 0.714 112 K HN 0.131 nan 8.250 nan 0.000 0.440 113 S N 1.339 117.068 115.700 0.048 0.000 2.383 113 S HA -0.109 4.361 4.470 0.000 0.000 0.229 113 S C 1.792 176.407 174.600 0.026 0.000 1.030 113 S CA 1.009 59.233 58.200 0.039 0.000 1.002 113 S CB -0.152 63.073 63.200 0.042 0.000 0.829 113 S HN 0.226 nan 8.310 nan 0.000 0.467 114 L N 0.332 121.569 121.223 0.023 0.000 2.217 114 L HA 0.062 4.402 4.340 0.000 0.000 0.211 114 L C 1.282 178.160 176.870 0.014 0.000 1.107 114 L CA 0.252 55.103 54.840 0.017 0.000 0.783 114 L CB -0.418 41.651 42.059 0.017 0.000 0.919 114 L HN 0.263 nan 8.230 nan 0.000 0.442 115 A N 0.000 122.828 122.820 0.013 0.000 2.254 115 A HA 0.000 4.320 4.320 0.000 0.000 0.244 115 A CA 0.000 52.043 52.037 0.010 0.000 0.836 115 A CB 0.000 19.004 19.000 0.007 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486