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 2gc7_1_N DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.722 174.700 0.037 0.000 1.109 7 T CA 0.000 62.119 62.100 0.031 0.000 1.349 7 T CB 0.000 68.890 68.868 0.037 0.000 0.612 8 D N 4.023 124.445 120.400 0.036 0.000 2.358 8 D HA 0.159 4.799 4.640 0.000 0.000 0.258 8 D C -0.697 175.635 176.300 0.054 0.000 1.223 8 D CA -1.612 52.411 54.000 0.039 0.000 0.886 8 D CB 1.435 42.255 40.800 0.033 0.000 1.120 8 D HN 0.312 nan 8.370 nan 0.000 0.482 9 P HA -0.065 nan 4.420 nan 0.000 0.223 9 P C 0.938 178.277 177.300 0.066 0.000 1.151 9 P CA 0.553 63.693 63.100 0.066 0.000 0.787 9 P CB 0.447 32.176 31.700 0.048 0.000 0.788 10 R N -0.297 120.234 120.500 0.051 0.000 2.275 10 R HA 0.264 4.604 4.340 0.000 0.000 0.199 10 R C 1.218 177.551 176.300 0.055 0.000 0.989 10 R CA -0.011 56.117 56.100 0.045 0.000 1.016 10 R CB -0.148 30.171 30.300 0.031 0.000 0.918 10 R HN 0.149 nan 8.270 nan 0.000 0.473 11 A N 1.779 124.636 122.820 0.063 0.000 2.366 11 A HA 0.081 4.401 4.320 0.000 0.000 0.249 11 A C -0.107 177.535 177.584 0.096 0.000 1.084 11 A CA -0.337 51.738 52.037 0.064 0.000 0.794 11 A CB 0.250 19.282 19.000 0.053 0.000 1.034 11 A HN 0.145 nan 8.150 nan 0.000 0.491 12 K N 0.690 121.141 120.400 0.085 0.000 2.511 12 K HA -0.057 4.264 4.320 0.000 0.000 0.280 12 K C -0.578 176.129 176.600 0.178 0.000 1.008 12 K CA 0.074 56.431 56.287 0.118 0.000 1.050 12 K CB 0.229 32.774 32.500 0.075 0.000 0.889 12 K HN 0.631 nan 8.250 nan 0.000 0.484 13 W N 4.995 126.313 121.300 0.029 0.000 2.251 13 W HA 0.159 4.819 4.660 0.000 0.000 0.327 13 W C -1.016 175.538 176.519 0.058 0.000 1.361 13 W CA -0.172 57.202 57.345 0.048 0.000 1.234 13 W CB 0.562 30.056 29.460 0.056 0.000 1.212 13 W HN 0.166 nan 8.180 nan 0.000 0.557 14 V N 9.765 129.437 119.914 -0.403 0.000 2.349 14 V HA 0.283 4.403 4.120 0.000 0.000 0.284 14 V C -1.584 174.081 176.094 -0.715 0.000 1.014 14 V CA -1.887 60.184 62.300 -0.381 0.000 0.826 14 V CB 1.052 32.759 31.823 -0.193 0.000 1.009 14 V HN 0.459 nan 8.190 nan 0.000 0.431 15 P HA 0.402 nan 4.420 nan 0.000 0.274 15 P C -1.263 175.897 177.300 -0.234 0.000 1.231 15 P CA -0.364 62.369 63.100 -0.612 0.000 0.790 15 P CB 1.373 32.924 31.700 -0.249 0.000 0.951 16 Q N 0.027 119.755 119.800 -0.120 0.000 2.484 16 Q HA 0.581 4.921 4.340 0.000 0.000 0.285 16 Q C -1.196 174.889 176.000 0.142 0.000 1.097 16 Q CA -0.601 55.203 55.803 0.002 0.000 0.802 16 Q CB 1.038 29.787 28.738 0.019 0.000 1.444 16 Q HN 0.189 nan 8.270 nan 0.000 0.429 17 D N -0.286 120.212 120.400 0.163 0.000 2.957 17 D HA 0.248 4.888 4.640 0.000 0.000 0.352 17 D C -0.734 175.734 176.300 0.280 0.000 1.352 17 D CA -0.089 54.101 54.000 0.317 0.000 0.831 17 D CB -0.134 40.742 40.800 0.126 0.000 1.147 17 D HN 0.683 nan 8.370 nan 0.000 0.467 18 N N -1.047 117.799 118.700 0.244 0.000 2.113 18 N HA 0.151 4.891 4.740 0.000 0.000 0.223 18 N C -0.770 174.786 175.510 0.077 0.000 1.310 18 N CA -0.392 52.737 53.050 0.132 0.000 0.896 18 N CB 0.764 39.297 38.487 0.078 0.000 1.097 18 N HN -0.050 nan 8.380 nan 0.000 0.507 19 D N 0.699 121.149 120.400 0.083 0.000 2.470 19 D HA 0.139 4.779 4.640 0.000 0.000 0.233 19 D C 0.521 176.728 176.300 -0.156 0.000 1.372 19 D CA -0.596 53.389 54.000 -0.024 0.000 0.994 19 D CB 1.209 42.026 40.800 0.028 0.000 1.377 19 D HN 0.195 nan 8.370 nan 0.000 0.586 20 I N 0.394 120.710 120.570 -0.423 0.000 3.111 20 I HA 0.017 4.187 4.170 0.000 0.000 0.272 20 I C 1.031 177.101 176.117 -0.078 0.000 1.268 20 I CA 0.579 61.485 61.300 -0.656 0.000 1.467 20 I CB 0.096 37.668 38.000 -0.713 0.000 1.087 20 I HN 0.200 nan 8.210 nan 0.000 0.467 21 Q N 1.676 121.458 119.800 -0.029 0.000 2.360 21 Q HA 0.370 4.710 4.340 0.000 0.000 0.202 21 Q C 0.634 176.685 176.000 0.084 0.000 0.915 21 Q CA 0.038 55.861 55.803 0.033 0.000 0.943 21 Q CB 0.518 29.257 28.738 0.001 0.000 1.064 21 Q HN 0.683 nan 8.270 nan 0.000 0.511 22 A N -0.407 122.495 122.820 0.137 0.000 2.312 22 A HA 0.196 4.516 4.320 0.000 0.000 0.328 22 A C 0.742 178.503 177.584 0.294 0.000 1.158 22 A CA -0.643 51.495 52.037 0.168 0.000 0.821 22 A CB 0.849 19.934 19.000 0.141 0.000 1.170 22 A HN 0.373 nan 8.150 nan 0.000 0.490 23 c N 0.696 119.450 118.600 0.257 0.000 2.449 23 c HA -0.039 4.531 4.570 0.000 0.000 0.283 23 c C 1.401 175.817 174.090 0.543 0.000 1.453 23 c CA 1.096 57.631 56.329 0.344 0.000 1.779 23 c CB -1.353 41.301 42.510 0.240 0.000 1.779 23 c HN 0.897 nan 8.230 nan 0.000 0.546 24 D N -1.385 119.252 120.400 0.396 0.000 2.342 24 D HA -0.015 4.625 4.640 0.000 0.000 0.221 24 D C 0.272 176.672 176.300 0.166 0.000 1.101 24 D CA -0.443 53.694 54.000 0.228 0.000 0.837 24 D CB -0.720 40.005 40.800 -0.126 0.000 0.938 24 D HN 0.484 nan 8.370 nan 0.000 0.508 25 Y N 2.610 123.042 120.300 0.221 0.000 2.526 25 Y HA 0.034 4.584 4.550 0.000 0.000 0.330 25 Y C 1.763 177.738 175.900 0.124 0.000 1.156 25 Y CA -1.105 57.028 58.100 0.055 0.000 1.419 25 Y CB 0.540 38.914 38.460 -0.144 0.000 1.250 25 Y HN 0.160 nan 8.280 nan 0.000 0.540 26 W N 6.173 127.137 121.300 -0.561 0.000 2.308 26 W HA -0.240 4.420 4.660 0.000 0.000 0.301 26 W C 0.715 177.154 176.519 -0.133 0.000 1.220 26 W CA 1.757 58.946 57.345 -0.259 0.000 1.240 26 W CB -0.494 28.764 29.460 -0.337 0.000 1.142 26 W HN 0.620 nan 8.180 nan 0.000 0.521 27 R N -0.081 119.537 120.500 -1.471 0.000 2.280 27 R HA -0.073 4.267 4.340 0.000 0.000 0.207 27 R C 1.059 177.285 176.300 -0.123 0.000 1.043 27 R CA 0.812 56.306 56.100 -1.011 0.000 1.006 27 R CB -0.465 29.166 30.300 -1.115 0.000 0.885 27 R HN 0.275 nan 8.270 nan 0.000 0.467 28 H N -0.350 118.805 119.070 0.142 0.000 2.567 28 H HA 0.038 4.594 4.556 0.000 0.000 0.294 28 H C 1.842 177.165 175.328 -0.009 0.000 1.050 28 H CA -0.584 55.599 56.048 0.226 0.000 1.168 28 H CB -0.519 29.401 29.762 0.264 0.000 1.422 28 H HN 0.318 nan 8.280 nan 0.000 0.562 29 c N -1.023 117.596 118.600 0.031 0.000 2.409 29 c HA 0.031 4.601 4.570 0.000 0.000 0.288 29 c C 1.695 175.529 174.090 -0.427 0.000 1.395 29 c CA 0.730 56.734 56.329 -0.540 0.000 1.792 29 c CB -0.630 41.783 42.510 -0.161 0.000 1.847 29 c HN 0.411 nan 8.230 nan 0.000 0.534 30 S N -0.717 114.810 115.700 -0.290 0.000 3.025 30 S HA 0.418 4.888 4.470 0.000 0.000 0.251 30 S C -0.195 173.834 174.600 -0.951 0.000 0.954 30 S CA -0.530 57.373 58.200 -0.496 0.000 1.092 30 S CB -0.466 62.581 63.200 -0.256 0.000 1.079 30 S HN 0.613 nan 8.310 nan 0.000 0.543 31 I N 1.908 122.062 120.570 -0.695 0.000 2.581 31 I HA 0.408 4.578 4.170 0.000 0.000 0.288 31 I C -0.838 175.089 176.117 -0.317 0.000 1.047 31 I CA 0.007 60.980 61.300 -0.544 0.000 1.374 31 I CB 0.864 38.756 38.000 -0.180 0.000 1.423 31 I HN 0.188 nan 8.210 nan 0.000 0.549 32 D N 5.051 125.314 120.400 -0.229 0.000 2.476 32 D HA 0.613 5.253 4.640 0.000 0.000 0.251 32 D C -0.196 175.985 176.300 -0.197 0.000 1.291 32 D CA 0.545 54.429 54.000 -0.193 0.000 0.939 32 D CB 1.236 41.920 40.800 -0.194 0.000 1.221 32 D HN 0.852 nan 8.370 nan 0.000 0.567 33 G N 3.752 112.457 108.800 -0.158 0.000 2.055 33 G HA2 -0.053 3.907 3.960 0.000 0.000 0.160 33 G HA3 -0.053 3.907 3.960 0.000 0.000 0.160 33 G C -1.096 173.831 174.900 0.045 0.000 1.087 33 G CA -0.667 44.362 45.100 -0.119 0.000 1.269 33 G HN 0.541 nan 8.290 nan 0.000 0.461 34 N N 0.021 118.826 118.700 0.174 0.000 2.242 34 N HA 0.520 5.260 4.740 0.000 0.000 0.292 34 N C -0.918 174.570 175.510 -0.037 0.000 1.125 34 N CA -0.632 52.436 53.050 0.030 0.000 0.783 34 N CB 2.539 41.022 38.487 -0.006 0.000 1.558 34 N HN 0.420 nan 8.380 nan 0.000 0.472 35 I N 1.482 121.995 120.570 -0.095 0.000 2.436 35 I HA 0.023 4.193 4.170 0.000 0.000 0.289 35 I C 1.540 177.606 176.117 -0.086 0.000 1.083 35 I CA -0.378 60.847 61.300 -0.123 0.000 1.372 35 I CB 0.347 38.260 38.000 -0.146 0.000 1.408 35 I HN 0.611 nan 8.210 nan 0.000 0.516 36 c N 3.797 122.356 118.600 -0.068 0.000 2.410 36 c HA -0.184 4.386 4.570 0.000 0.000 0.281 36 c C 2.288 176.355 174.090 -0.038 0.000 1.318 36 c CA 1.085 57.377 56.329 -0.061 0.000 1.776 36 c CB -1.055 41.434 42.510 -0.035 0.000 1.942 36 c HN 0.884 nan 8.230 nan 0.000 0.508 37 D N -0.526 119.856 120.400 -0.029 0.000 2.309 37 D HA -0.106 4.535 4.640 0.000 0.000 0.212 37 D C 1.588 177.874 176.300 -0.024 0.000 0.968 37 D CA 0.943 54.928 54.000 -0.025 0.000 0.882 37 D CB -0.126 40.657 40.800 -0.028 0.000 0.918 37 D HN 0.501 nan 8.370 nan 0.000 0.503 38 c N -0.190 118.393 118.600 -0.029 0.000 2.626 38 c HA 0.232 4.802 4.570 0.000 0.000 0.266 38 c C 1.519 175.603 174.090 -0.011 0.000 1.317 38 c CA 0.450 56.766 56.329 -0.022 0.000 1.716 38 c CB -1.262 41.233 42.510 -0.027 0.000 1.819 38 c HN 0.405 nan 8.230 nan 0.000 0.578 39 S N -1.166 114.532 115.700 -0.003 0.000 2.941 39 S HA 0.489 4.959 4.470 0.000 0.000 0.251 39 S C 0.885 175.515 174.600 0.049 0.000 1.029 39 S CA 0.600 58.828 58.200 0.046 0.000 1.062 39 S CB 0.075 63.332 63.200 0.094 0.000 0.977 39 S HN 0.841 nan 8.310 nan 0.000 0.552 40 G N -0.088 108.719 108.800 0.012 0.000 2.179 40 G HA2 -0.064 3.896 3.960 0.000 0.000 0.220 40 G HA3 -0.064 3.896 3.960 0.000 0.000 0.220 40 G C 0.574 175.462 174.900 -0.021 0.000 0.990 40 G CA -0.110 44.987 45.100 -0.005 0.000 0.646 40 G HN 1.086 nan 8.290 nan 0.000 0.517 41 G N -0.192 108.597 108.800 -0.019 0.000 2.695 41 G HA2 0.858 4.818 3.960 0.000 0.000 0.213 41 G HA3 0.858 4.818 3.960 0.000 0.000 0.213 41 G C 0.424 175.310 174.900 -0.024 0.000 1.406 41 G CA 0.955 46.038 45.100 -0.027 0.000 1.049 41 G HN 1.733 nan 8.290 nan 0.000 0.573 42 S N -2.207 113.479 115.700 -0.023 0.000 2.840 42 S HA 0.388 4.858 4.470 0.000 0.000 0.307 42 S C 0.922 175.512 174.600 -0.017 0.000 1.180 42 S CA -0.089 58.097 58.200 -0.024 0.000 0.846 42 S CB 1.018 64.204 63.200 -0.024 0.000 1.233 42 S HN 0.767 nan 8.310 nan 0.000 0.548 43 L N 1.349 122.558 121.223 -0.023 0.000 2.079 43 L HA 0.056 4.396 4.340 0.000 0.000 0.210 43 L C 2.040 178.914 176.870 0.007 0.000 1.081 43 L CA 2.915 57.752 54.840 -0.005 0.000 0.752 43 L CB -0.894 41.142 42.059 -0.039 0.000 0.896 43 L HN 1.079 nan 8.230 nan 0.000 0.433 44 T N -4.566 109.981 114.554 -0.011 0.000 3.091 44 T HA 0.326 4.676 4.350 0.000 0.000 0.277 44 T C 0.310 175.001 174.700 -0.016 0.000 0.996 44 T CA -0.444 61.647 62.100 -0.016 0.000 0.897 44 T CB -0.614 68.239 68.868 -0.025 0.000 1.109 44 T HN 0.324 nan 8.240 nan 0.000 0.534 45 N N -0.252 118.438 118.700 -0.017 0.000 2.240 45 N HA 0.603 5.343 4.740 0.000 0.000 0.302 45 N C -1.131 174.363 175.510 -0.027 0.000 1.106 45 N CA -0.820 52.217 53.050 -0.022 0.000 0.778 45 N CB 1.655 40.128 38.487 -0.024 0.000 1.431 45 N HN 0.131 nan 8.380 nan 0.000 0.479 46 c N 1.636 120.214 118.600 -0.036 0.000 2.534 46 c HA 0.423 4.993 4.570 0.000 0.000 0.385 46 c C -1.840 172.205 174.090 -0.075 0.000 1.264 46 c CA -0.854 55.443 56.329 -0.054 0.000 2.342 46 c CB 0.078 42.547 42.510 -0.068 0.000 2.564 46 c HN 0.582 nan 8.230 nan 0.000 0.603 47 P HA 0.249 nan 4.420 nan 0.000 0.272 47 P C -2.580 174.606 177.300 -0.189 0.000 1.230 47 P CA -0.843 62.182 63.100 -0.126 0.000 0.788 47 P CB -0.238 31.386 31.700 -0.127 0.000 0.949 48 P HA 0.074 nan 4.420 nan 0.000 0.266 48 P C 0.989 178.168 177.300 -0.201 0.000 1.195 48 P CA 1.178 64.202 63.100 -0.127 0.000 0.768 48 P CB 0.068 31.728 31.700 -0.067 0.000 0.838 49 G N 1.179 109.899 108.800 -0.133 0.000 2.253 49 G HA2 -0.240 3.720 3.960 0.000 0.000 0.251 49 G HA3 -0.240 3.720 3.960 0.000 0.000 0.251 49 G C 0.460 175.258 174.900 -0.169 0.000 0.998 49 G CA 0.503 45.557 45.100 -0.076 0.000 0.621 49 G HN 0.833 nan 8.290 nan 0.000 0.524 50 T N -1.057 113.258 114.554 -0.398 0.000 2.847 50 T HA 0.692 5.042 4.350 0.000 0.000 0.279 50 T C -0.215 174.401 174.700 -0.140 0.000 0.984 50 T CA -0.387 61.498 62.100 -0.358 0.000 0.988 50 T CB 2.043 70.619 68.868 -0.486 0.000 1.040 50 T HN 0.177 nan 8.240 nan 0.000 0.528 51 K N 1.308 121.660 120.400 -0.081 0.000 2.244 51 K HA 0.478 4.798 4.320 0.000 0.000 0.260 51 K C -0.869 175.715 176.600 -0.027 0.000 0.951 51 K CA -0.972 55.295 56.287 -0.034 0.000 0.826 51 K CB 1.819 34.317 32.500 -0.003 0.000 1.108 51 K HN 0.604 nan 8.250 nan 0.000 0.433 52 L N 2.503 123.717 121.223 -0.016 0.000 2.313 52 L HA 0.340 4.680 4.340 0.000 0.000 0.282 52 L C -0.123 176.763 176.870 0.026 0.000 1.092 52 L CA -0.010 54.830 54.840 -0.001 0.000 0.831 52 L CB 0.597 42.653 42.059 -0.005 0.000 1.159 52 L HN 0.776 nan 8.230 nan 0.000 0.442 53 A N 3.227 126.075 122.820 0.046 0.000 2.332 53 A HA 0.481 4.801 4.320 0.000 0.000 0.258 53 A C 1.087 178.719 177.584 0.080 0.000 1.087 53 A CA 0.301 52.388 52.037 0.083 0.000 0.802 53 A CB 0.183 19.258 19.000 0.125 0.000 1.042 53 A HN 0.944 nan 8.150 nan 0.000 0.489 54 T N -1.462 113.152 114.554 0.100 0.000 3.034 54 T HA 0.475 4.825 4.350 0.000 0.000 0.248 54 T C 0.787 175.525 174.700 0.063 0.000 1.040 54 T CA 0.706 62.847 62.100 0.068 0.000 1.107 54 T CB -0.260 68.645 68.868 0.061 0.000 0.932 54 T HN 1.231 nan 8.240 nan 0.000 0.474 55 A N 1.536 124.436 122.820 0.133 0.000 2.293 55 A HA 0.823 5.143 4.320 0.000 0.000 0.302 55 A C 0.319 177.929 177.584 0.043 0.000 1.119 55 A CA -0.178 51.915 52.037 0.093 0.000 0.823 55 A CB 0.888 20.028 19.000 0.234 0.000 1.097 55 A HN 0.996 nan 8.150 nan 0.000 0.491 59 A N 0.406 123.439 122.820 0.356 0.000 2.594 59 A HA 0.884 5.204 4.320 0.000 0.000 0.296 59 A C -0.629 177.100 177.584 0.241 0.000 1.061 59 A CA 0.143 52.381 52.037 0.336 0.000 0.689 59 A CB 1.599 20.820 19.000 0.369 0.000 1.280 59 A HN 2.241 nan 8.150 nan 0.000 0.406 60 S N 0.576 116.382 115.700 0.177 0.000 2.411 60 S HA 0.503 4.973 4.470 0.000 0.000 0.294 60 S C -0.338 174.397 174.600 0.225 0.000 1.115 60 S CA -0.326 57.979 58.200 0.175 0.000 1.071 60 S CB -0.783 62.481 63.200 0.107 0.000 0.967 60 S HN 0.855 nan 8.310 nan 0.000 0.488 61 c N 5.578 124.373 118.600 0.324 0.000 2.355 61 c HA 0.431 5.001 4.570 0.000 0.000 0.332 61 c C -0.257 174.158 174.090 0.541 0.000 1.255 61 c CA -0.983 55.614 56.329 0.446 0.000 1.792 61 c CB -0.250 42.544 42.510 0.473 0.000 2.300 61 c HN 0.890 nan 8.230 nan 0.000 0.515 62 Y N 3.591 124.096 120.300 0.341 0.000 2.359 62 Y HA 0.273 4.823 4.550 0.000 0.000 0.334 62 Y C 0.369 176.290 175.900 0.035 0.000 1.058 62 Y CA 0.188 58.386 58.100 0.164 0.000 1.244 62 Y CB 0.229 38.756 38.460 0.111 0.000 1.187 62 Y HN 0.732 nan 8.280 nan 0.000 0.510 63 N N 8.851 127.010 118.700 -0.902 0.000 2.462 63 N HA 0.239 4.979 4.740 0.000 0.000 0.242 63 N C -2.075 172.661 175.510 -1.290 0.000 1.010 63 N CA -2.548 49.622 53.050 -1.466 0.000 0.939 63 N CB 1.387 38.899 38.487 -1.626 0.000 1.127 63 N HN 0.432 nan 8.380 nan 0.000 0.509 64 P HA -0.071 nan 4.420 nan 0.000 0.225 64 P C 0.859 177.926 177.300 -0.388 0.000 1.148 64 P CA 0.998 63.775 63.100 -0.538 0.000 0.779 64 P CB 0.452 32.027 31.700 -0.208 0.000 0.780 65 T N 0.955 115.241 114.554 -0.447 0.000 2.732 65 T HA -0.096 4.254 4.350 0.000 0.000 0.261 65 T C 1.160 175.720 174.700 -0.233 0.000 1.040 65 T CA 2.026 63.958 62.100 -0.280 0.000 1.145 65 T CB -0.575 68.140 68.868 -0.254 0.000 0.866 65 T HN 0.344 nan 8.240 nan 0.000 0.427 66 D N -0.493 119.735 120.400 -0.288 0.000 2.398 66 D HA 0.264 4.904 4.640 0.000 0.000 0.210 66 D C 1.342 177.531 176.300 -0.184 0.000 1.094 66 D CA 0.515 54.409 54.000 -0.177 0.000 0.839 66 D CB -0.561 40.177 40.800 -0.104 0.000 0.963 66 D HN 0.393 nan 8.370 nan 0.000 0.506 67 G N 0.164 108.776 108.800 -0.313 0.000 2.168 67 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 67 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 67 G C 0.051 174.867 174.900 -0.140 0.000 0.997 67 G CA 0.287 45.257 45.100 -0.217 0.000 0.708 67 G HN 0.392 nan 8.290 nan 0.000 0.520 68 Q N -0.200 119.445 119.800 -0.259 0.000 2.215 68 Q HA 0.663 5.003 4.340 0.000 0.000 0.256 68 Q C -0.259 175.583 176.000 -0.265 0.000 0.972 68 Q CA -0.367 55.288 55.803 -0.247 0.000 0.889 68 Q CB 1.829 30.342 28.738 -0.375 0.000 1.281 68 Q HN 0.197 nan 8.270 nan 0.000 0.456 69 S N 1.165 116.727 115.700 -0.230 0.000 2.437 69 S HA 0.582 5.052 4.470 0.000 0.000 0.305 69 S C -1.091 173.395 174.600 -0.190 0.000 1.109 69 S CA -0.460 57.718 58.200 -0.037 0.000 1.099 69 S CB 0.312 63.560 63.200 0.080 0.000 1.004 69 S HN 0.297 nan 8.310 nan 0.000 0.475 70 Y N 1.278 121.683 120.300 0.175 0.000 2.509 70 Y HA 0.562 5.112 4.550 0.000 0.000 0.341 70 Y C -0.188 175.809 175.900 0.161 0.000 1.038 70 Y CA -1.173 57.035 58.100 0.181 0.000 1.089 70 Y CB 0.868 39.496 38.460 0.279 0.000 1.241 70 Y HN 0.438 nan 8.280 nan 0.000 0.468 71 L N 4.204 125.576 121.223 0.247 0.000 2.281 71 L HA 0.398 4.738 4.340 0.000 0.000 0.285 71 L C -1.036 175.877 176.870 0.072 0.000 1.074 71 L CA -0.179 54.750 54.840 0.148 0.000 0.817 71 L CB -0.097 42.024 42.059 0.103 0.000 1.168 71 L HN 0.376 nan 8.230 nan 0.000 0.434 72 I N 4.970 125.528 120.570 -0.021 0.000 2.359 72 I HA 0.415 4.585 4.170 0.000 0.000 0.294 72 I C 0.317 176.199 176.117 -0.391 0.000 0.987 72 I CA -0.638 60.497 61.300 -0.274 0.000 1.225 72 I CB 1.279 38.980 38.000 -0.499 0.000 1.366 72 I HN 0.677 nan 8.210 nan 0.000 0.466 73 A N 6.906 129.514 122.820 -0.354 0.000 2.280 73 A HA 0.449 4.769 4.320 0.000 0.000 0.320 73 A C -0.905 176.500 177.584 -0.298 0.000 1.366 73 A CA -0.397 51.483 52.037 -0.261 0.000 0.938 73 A CB -0.316 18.594 19.000 -0.151 0.000 1.157 73 A HN 0.530 nan 8.150 nan 0.000 0.536 74 Y N 2.662 122.947 120.300 -0.025 0.000 2.570 74 Y HA 0.168 4.718 4.550 0.000 0.000 0.336 74 Y C 0.991 176.927 175.900 0.059 0.000 1.284 74 Y CA 0.223 58.343 58.100 0.033 0.000 1.761 74 Y CB -0.246 38.257 38.460 0.072 0.000 1.724 74 Y HN 0.575 nan 8.280 nan 0.000 0.455 75 R N 1.418 121.992 120.500 0.123 0.000 2.390 75 R HA 0.176 4.516 4.340 0.000 0.000 0.291 75 R C -0.566 175.834 176.300 0.166 0.000 1.070 75 R CA -0.580 55.597 56.100 0.130 0.000 1.014 75 R CB 0.637 30.971 30.300 0.056 0.000 1.007 75 R HN 0.372 nan 8.270 nan 0.000 0.466 76 D N 1.263 121.783 120.400 0.199 0.000 2.253 76 D HA 0.178 4.818 4.640 0.000 0.000 0.249 76 D C -0.359 175.961 176.300 0.033 0.000 1.049 76 D CA -0.334 53.753 54.000 0.145 0.000 0.929 76 D CB 1.315 42.255 40.800 0.234 0.000 1.176 76 D HN 0.426 nan 8.370 nan 0.000 0.437 77 c N 1.685 120.248 118.600 -0.062 0.000 2.295 77 c HA 0.561 5.131 4.570 0.000 0.000 0.331 77 c C 0.481 174.513 174.090 -0.097 0.000 1.280 77 c CA -0.683 55.604 56.329 -0.070 0.000 1.746 77 c CB -0.446 42.023 42.510 -0.068 0.000 2.328 77 c HN 0.560 nan 8.230 nan 0.000 0.521 78 c N 0.884 119.450 118.600 -0.057 0.000 2.871 78 c HA 0.930 5.500 4.570 0.000 0.000 0.351 78 c C 1.179 175.280 174.090 0.018 0.000 1.338 78 c CA 0.413 56.729 56.329 -0.022 0.000 1.686 78 c CB 0.703 43.209 42.510 -0.006 0.000 2.135 78 c HN 1.234 nan 8.230 nan 0.000 0.476 79 G N -0.381 108.458 108.800 0.064 0.000 2.132 79 G HA2 -0.176 3.784 3.960 0.000 0.000 0.234 79 G HA3 -0.176 3.784 3.960 0.000 0.000 0.234 79 G C -0.699 174.341 174.900 0.232 0.000 0.989 79 G CA 0.403 45.569 45.100 0.109 0.000 0.676 79 G HN 0.669 nan 8.290 nan 0.000 0.522 80 Y N -0.654 119.601 120.300 -0.075 0.000 2.588 80 Y HA 0.643 5.193 4.550 0.000 0.000 0.343 80 Y C 0.170 176.083 175.900 0.022 0.000 1.065 80 Y CA -1.601 56.444 58.100 -0.090 0.000 1.038 80 Y CB 1.436 39.703 38.460 -0.322 0.000 1.297 80 Y HN 0.119 nan 8.280 nan 0.000 0.467 81 N N 0.360 119.146 118.700 0.142 0.000 2.444 81 N HA 0.097 4.837 4.740 0.000 0.000 0.255 81 N C -0.736 174.932 175.510 0.264 0.000 1.255 81 N CA -0.040 53.095 53.050 0.141 0.000 0.933 81 N CB 1.036 39.560 38.487 0.062 0.000 1.143 81 N HN 0.543 nan 8.380 nan 0.000 0.453 82 V N 2.334 122.362 119.914 0.190 0.000 2.720 82 V HA -0.083 4.037 4.120 0.000 0.000 0.307 82 V C 1.734 177.884 176.094 0.093 0.000 1.071 82 V CA 1.099 63.491 62.300 0.153 0.000 1.199 82 V CB 0.252 32.181 31.823 0.177 0.000 0.900 82 V HN 0.922 nan 8.190 nan 0.000 0.494 83 S N 4.563 120.189 115.700 -0.123 0.000 2.368 83 S HA -0.004 4.466 4.470 0.000 0.000 0.225 83 S C 1.702 176.298 174.600 -0.006 0.000 1.030 83 S CA 1.417 59.554 58.200 -0.105 0.000 0.999 83 S CB -0.677 62.291 63.200 -0.386 0.000 0.844 83 S HN 2.610 nan 8.310 nan 0.000 0.459 84 G N 1.049 109.842 108.800 -0.012 0.000 2.179 84 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 84 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 84 G C 0.106 175.005 174.900 -0.002 0.000 0.977 84 G CA 0.253 45.358 45.100 0.008 0.000 0.641 84 G HN 0.698 nan 8.290 nan 0.000 0.533 85 R N -1.182 119.305 120.500 -0.021 0.000 2.589 85 R HA 0.562 4.902 4.340 0.000 0.000 0.293 85 R C 0.743 177.027 176.300 -0.026 0.000 0.963 85 R CA -0.222 55.868 56.100 -0.017 0.000 0.905 85 R CB 1.289 31.581 30.300 -0.014 0.000 1.144 85 R HN 0.640 nan 8.270 nan 0.000 0.459 86 c N 2.132 120.724 118.600 -0.013 0.000 3.896 86 c HA -0.071 4.499 4.570 0.000 0.000 0.300 86 c C -1.834 172.245 174.090 -0.019 0.000 1.322 86 c CA -0.726 55.596 56.329 -0.013 0.000 2.130 86 c CB -2.297 40.200 42.510 -0.022 0.000 1.363 86 c HN 0.652 nan 8.230 nan 0.000 0.642 87 P HA 0.522 nan 4.420 nan 0.000 0.279 87 P C -0.186 177.107 177.300 -0.012 0.000 1.239 87 P CA 0.190 63.283 63.100 -0.012 0.000 0.789 87 P CB 1.060 32.756 31.700 -0.007 0.000 0.933 88 c N 2.974 121.556 118.600 -0.030 0.000 3.086 88 c HA 0.629 5.199 4.570 0.000 0.000 0.311 88 c C -0.806 173.246 174.090 -0.062 0.000 1.260 88 c CA -0.394 55.921 56.329 -0.024 0.000 1.426 88 c CB 1.629 44.126 42.510 -0.021 0.000 1.826 88 c HN 0.584 nan 8.230 nan 0.000 0.474 89 L N 3.952 125.139 121.223 -0.060 0.000 2.568 89 L HA 0.570 4.910 4.340 0.000 0.000 0.262 89 L C -1.391 175.399 176.870 -0.134 0.000 0.980 89 L CA 0.088 54.864 54.840 -0.106 0.000 0.882 89 L CB 0.627 42.632 42.059 -0.089 0.000 1.198 89 L HN 0.730 nan 8.230 nan 0.000 0.425 90 N N 2.098 120.665 118.700 -0.221 0.000 2.292 90 N HA 0.714 5.454 4.740 0.000 0.000 0.303 90 N C -0.430 174.888 175.510 -0.321 0.000 1.140 90 N CA -0.090 52.746 53.050 -0.355 0.000 0.788 90 N CB 2.276 40.393 38.487 -0.616 0.000 1.361 90 N HN 0.553 nan 8.380 nan 0.000 0.489 91 T N -2.501 111.872 114.554 -0.302 0.000 3.748 91 T HA 0.193 4.543 4.350 0.000 0.000 0.281 91 T C -0.452 174.142 174.700 -0.178 0.000 0.977 91 T CA -0.630 61.347 62.100 -0.205 0.000 1.056 91 T CB -0.027 68.762 68.868 -0.133 0.000 1.138 91 T HN 0.140 nan 8.240 nan 0.000 0.498 92 E N 1.703 121.765 120.200 -0.230 0.000 2.292 92 E HA 0.381 4.731 4.350 0.000 0.000 0.265 92 E C 1.432 177.977 176.600 -0.092 0.000 1.093 92 E CA 0.860 57.177 56.400 -0.138 0.000 0.922 92 E CB 0.503 30.127 29.700 -0.127 0.000 1.001 92 E HN 0.832 nan 8.360 nan 0.000 0.444 93 G N 3.333 112.077 108.800 -0.094 0.000 2.162 93 G HA2 -0.309 3.652 3.960 0.000 0.000 0.260 93 G HA3 -0.309 3.652 3.960 0.000 0.000 0.260 93 G C 0.329 175.141 174.900 -0.146 0.000 0.976 93 G CA 0.344 45.358 45.100 -0.143 0.000 0.655 93 G HN 0.509 nan 8.290 nan 0.000 0.533 94 E N 0.229 120.379 120.200 -0.083 0.000 2.324 94 E HA 0.394 4.744 4.350 0.000 0.000 0.271 94 E C 0.000 176.580 176.600 -0.033 0.000 1.028 94 E CA -0.235 56.148 56.400 -0.029 0.000 0.890 94 E CB 0.394 30.068 29.700 -0.044 0.000 1.004 94 E HN 0.168 nan 8.360 nan 0.000 0.431 95 L N 6.024 127.253 121.223 0.010 0.000 2.332 95 L HA 0.468 4.808 4.340 0.000 0.000 0.269 95 L C -2.052 174.767 176.870 -0.085 0.000 1.016 95 L CA -2.283 52.530 54.840 -0.045 0.000 0.809 95 L CB 0.732 42.780 42.059 -0.019 0.000 1.280 95 L HN 0.472 nan 8.230 nan 0.000 0.447 96 P HA -0.008 nan 4.420 nan 0.000 0.271 96 P C 0.940 178.112 177.300 -0.214 0.000 1.238 96 P CA -0.167 62.808 63.100 -0.207 0.000 0.794 96 P CB 0.523 32.066 31.700 -0.261 0.000 0.959 97 V N 1.411 121.292 119.914 -0.055 0.000 2.688 97 V HA -0.237 3.883 4.120 0.000 0.000 0.256 97 V C 1.474 177.601 176.094 0.054 0.000 1.084 97 V CA 1.781 64.092 62.300 0.019 0.000 1.103 97 V CB -1.514 30.342 31.823 0.055 0.000 0.688 97 V HN 0.572 nan 8.190 nan 0.000 0.480 98 Y N -0.542 119.794 120.300 0.061 0.000 2.578 98 Y HA 0.347 4.897 4.550 0.000 0.000 0.297 98 Y C 1.263 177.207 175.900 0.074 0.000 1.176 98 Y CA -0.219 57.916 58.100 0.057 0.000 1.315 98 Y CB -0.173 38.313 38.460 0.043 0.000 1.031 98 Y HN 0.045 nan 8.280 nan 0.000 0.524 99 R N 1.822 122.231 120.500 -0.151 0.000 2.738 99 R HA 0.220 4.560 4.340 0.000 0.000 0.280 99 R C -2.228 174.089 176.300 0.028 0.000 1.456 99 R CA -1.983 54.089 56.100 -0.047 0.000 1.612 99 R CB 0.214 30.459 30.300 -0.092 0.000 1.286 99 R HN 0.204 nan 8.270 nan 0.000 0.660 100 P HA -0.242 nan 4.420 nan 0.000 0.217 100 P C 0.990 178.392 177.300 0.170 0.000 1.148 100 P CA 1.349 64.573 63.100 0.208 0.000 0.834 100 P CB 0.337 32.191 31.700 0.257 0.000 0.783 101 E N -0.126 120.020 120.200 -0.091 0.000 2.219 101 E HA -0.182 4.168 4.350 0.000 0.000 0.198 101 E C 0.820 177.120 176.600 -0.501 0.000 0.998 101 E CA 1.204 57.360 56.400 -0.407 0.000 0.818 101 E CB -0.932 28.382 29.700 -0.644 0.000 0.741 101 E HN 0.315 nan 8.360 nan 0.000 0.477 102 F N 0.653 120.628 119.950 0.042 0.000 2.724 102 F HA 0.447 4.974 4.527 0.000 0.000 0.310 102 F C 0.637 176.479 175.800 0.071 0.000 1.107 102 F CA -0.525 57.499 58.000 0.040 0.000 1.218 102 F CB 0.670 39.673 39.000 0.004 0.000 1.042 102 F HN -0.019 nan 8.300 nan 0.000 0.540 103 A N 1.167 124.154 122.820 0.278 0.000 2.301 103 A HA 0.384 4.704 4.320 0.000 0.000 0.298 103 A C 0.818 178.583 177.584 0.301 0.000 1.185 103 A CA -0.438 51.733 52.037 0.225 0.000 0.830 103 A CB -0.036 19.065 19.000 0.169 0.000 1.112 103 A HN 0.561 nan 8.150 nan 0.000 0.508 104 N N 0.979 119.765 118.700 0.144 0.000 2.204 104 N HA 0.011 4.751 4.740 0.000 0.000 0.219 104 N C -0.797 174.697 175.510 -0.027 0.000 1.151 104 N CA -0.313 52.803 53.050 0.110 0.000 0.867 104 N CB 0.495 38.982 38.487 -0.000 0.000 1.043 104 N HN 0.528 nan 8.380 nan 0.000 0.516 105 D N 0.917 121.279 120.400 -0.065 0.000 2.333 105 D HA 0.157 4.797 4.640 0.000 0.000 0.208 105 D C 0.701 176.875 176.300 -0.210 0.000 0.984 105 D CA 0.116 54.038 54.000 -0.131 0.000 0.873 105 D CB 0.817 41.557 40.800 -0.099 0.000 0.935 105 D HN 0.387 nan 8.370 nan 0.000 0.521 106 I N 1.993 122.390 120.570 -0.288 0.000 2.634 106 I HA -0.055 4.115 4.170 0.000 0.000 0.284 106 I C 0.536 176.264 176.117 -0.649 0.000 1.124 106 I CA -0.290 60.681 61.300 -0.547 0.000 1.417 106 I CB 1.044 38.483 38.000 -0.933 0.000 1.396 106 I HN -0.240 nan 8.210 nan 0.000 0.571 107 I N 6.102 126.361 120.570 -0.519 0.000 2.329 107 I HA -0.027 4.143 4.170 0.000 0.000 0.295 107 I C -0.251 175.600 176.117 -0.443 0.000 1.109 107 I CA -0.129 60.963 61.300 -0.347 0.000 1.297 107 I CB -0.422 37.439 38.000 -0.231 0.000 1.433 107 I HN 0.590 nan 8.210 nan 0.000 0.509 108 W N 5.824 127.116 121.300 -0.014 0.000 1.438 108 W HA 0.182 4.842 4.660 0.000 0.000 0.455 108 W C 0.817 177.312 176.519 -0.041 0.000 0.656 108 W CA -0.551 56.800 57.345 0.011 0.000 2.049 108 W CB 0.441 29.967 29.460 0.111 0.000 1.683 108 W HN 0.557 nan 8.180 nan 0.000 0.228 109 c N 0.682 119.232 118.600 -0.083 0.000 3.183 109 c HA 0.199 4.769 4.570 0.000 0.000 0.285 109 c C 0.813 174.870 174.090 -0.055 0.000 1.313 109 c CA -0.680 55.607 56.329 -0.070 0.000 1.711 109 c CB -1.403 41.030 42.510 -0.129 0.000 2.135 109 c HN 0.216 nan 8.230 nan 0.000 0.651 110 F N 1.376 121.437 119.950 0.185 0.000 2.607 110 F HA 0.387 4.914 4.527 0.000 0.000 0.374 110 F C 1.601 177.469 175.800 0.113 0.000 1.104 110 F CA 1.881 59.968 58.000 0.145 0.000 1.296 110 F CB -0.183 38.931 39.000 0.191 0.000 1.085 110 F HN 0.412 nan 8.300 nan 0.000 0.584 111 G N 0.970 109.927 108.800 0.261 0.000 2.217 111 G HA2 -0.126 3.834 3.960 0.000 0.000 0.246 111 G HA3 -0.126 3.834 3.960 0.000 0.000 0.246 111 G C 0.303 175.264 174.900 0.101 0.000 0.990 111 G CA -0.248 44.945 45.100 0.157 0.000 0.627 111 G HN 1.092 nan 8.290 nan 0.000 0.522 112 A N 0.422 123.296 122.820 0.090 0.000 2.445 112 A HA 0.555 4.875 4.320 0.000 0.000 0.242 112 A C 0.642 178.253 177.584 0.045 0.000 1.075 112 A CA 0.825 52.894 52.037 0.053 0.000 0.777 112 A CB 0.280 19.301 19.000 0.035 0.000 1.013 112 A HN 0.780 nan 8.150 nan 0.000 0.493 113 E N 0.728 120.947 120.200 0.031 0.000 2.418 113 E HA 0.063 4.413 4.350 0.000 0.000 0.261 113 E C -0.503 176.113 176.600 0.026 0.000 1.070 113 E CA 0.382 56.798 56.400 0.027 0.000 0.931 113 E CB 0.163 29.873 29.700 0.017 0.000 0.954 113 E HN 0.661 nan 8.360 nan 0.000 0.439 114 D N 2.506 122.922 120.400 0.026 0.000 3.012 114 D HA -0.209 4.431 4.640 0.000 0.000 0.222 114 D C -0.582 175.734 176.300 0.027 0.000 1.167 114 D CA 1.341 55.355 54.000 0.024 0.000 0.854 114 D CB -1.136 39.676 40.800 0.020 0.000 1.107 114 D HN 0.708 nan 8.370 nan 0.000 0.421 115 D N -2.439 117.983 120.400 0.036 0.000 2.811 115 D HA -0.207 4.433 4.640 0.000 0.000 0.231 115 D C 0.440 176.755 176.300 0.025 0.000 1.157 115 D CA 1.304 55.328 54.000 0.041 0.000 0.716 115 D CB -1.458 39.367 40.800 0.042 0.000 1.077 115 D HN 0.693 nan 8.370 nan 0.000 0.428 116 A N 0.127 122.959 122.820 0.020 0.000 2.524 116 A HA 0.264 4.584 4.320 0.000 0.000 0.250 116 A C 1.337 178.914 177.584 -0.011 0.000 1.078 116 A CA 0.446 52.490 52.037 0.012 0.000 0.761 116 A CB 0.343 19.354 19.000 0.019 0.000 1.012 116 A HN 0.187 nan 8.150 nan 0.000 0.500 117 M N 1.896 121.484 119.600 -0.021 0.000 2.289 117 M HA 0.073 4.553 4.480 0.000 0.000 0.335 117 M C 0.686 176.967 176.300 -0.030 0.000 0.961 117 M CA 0.354 55.615 55.300 -0.064 0.000 1.018 117 M CB -0.504 32.044 32.600 -0.086 0.000 1.678 117 M HN 0.812 nan 8.290 nan 0.000 0.589 118 T N -1.069 113.492 114.554 0.012 0.000 2.910 118 T HA 0.337 4.687 4.350 0.000 0.000 0.293 118 T C -0.591 174.164 174.700 0.092 0.000 1.015 118 T CA -0.360 61.771 62.100 0.053 0.000 1.094 118 T CB 1.427 70.329 68.868 0.056 0.000 0.968 118 T HN 0.182 nan 8.240 nan 0.000 0.521 119 Y N 1.807 122.119 120.300 0.020 0.000 2.327 119 Y HA 0.343 4.893 4.550 0.000 0.000 0.336 119 Y C 0.937 176.901 175.900 0.108 0.000 1.035 119 Y CA -0.353 57.770 58.100 0.037 0.000 1.165 119 Y CB 0.941 39.395 38.460 -0.011 0.000 1.181 119 Y HN 0.996 nan 8.280 nan 0.000 0.494 120 H N 4.046 122.660 119.070 -0.760 0.000 2.373 120 H HA 0.284 4.840 4.556 0.000 0.000 0.290 120 H C -0.164 174.751 175.328 -0.689 0.000 0.989 120 H CA 0.911 56.672 56.048 -0.480 0.000 1.250 120 H CB 0.447 30.058 29.762 -0.252 0.000 1.477 120 H HN 0.714 nan 8.280 nan 0.000 0.551 121 c N -1.623 116.401 118.600 -0.959 0.000 3.284 121 c HA 0.748 5.318 4.570 0.000 0.000 0.348 121 c C -0.931 172.991 174.090 -0.281 0.000 1.448 121 c CA -0.561 55.423 56.329 -0.575 0.000 1.223 121 c CB 1.407 43.688 42.510 -0.382 0.000 1.588 121 c HN 0.408 nan 8.230 nan 0.000 0.451 122 T N 1.624 116.179 114.554 0.002 0.000 2.876 122 T HA 0.683 5.033 4.350 0.000 0.000 0.289 122 T C -0.209 174.549 174.700 0.096 0.000 1.014 122 T CA -0.277 61.898 62.100 0.125 0.000 0.986 122 T CB 1.204 70.228 68.868 0.260 0.000 1.021 122 T HN 0.954 nan 8.240 nan 0.000 0.458 123 I N -0.738 119.895 120.570 0.106 0.000 2.793 123 I HA 0.757 4.927 4.170 0.000 0.000 0.313 123 I C -0.068 176.108 176.117 0.098 0.000 0.998 123 I CA -0.717 60.630 61.300 0.078 0.000 1.140 123 I CB 1.787 39.804 38.000 0.028 0.000 1.327 123 I HN 0.413 nan 8.210 nan 0.000 0.491 124 S N 3.614 119.353 115.700 0.065 0.000 2.143 124 S HA 0.363 4.833 4.470 0.000 0.000 0.188 124 S C -2.401 172.110 174.600 -0.148 0.000 1.431 124 S CA -0.916 57.259 58.200 -0.043 0.000 1.253 124 S CB -0.168 63.121 63.200 0.148 0.000 1.137 124 S HN 0.576 nan 8.310 nan 0.000 0.457 125 P HA 0.369 nan 4.420 nan 0.000 0.282 125 P C -0.495 176.716 177.300 -0.148 0.000 1.249 125 P CA -0.480 62.546 63.100 -0.123 0.000 0.806 125 P CB 1.024 32.676 31.700 -0.080 0.000 0.984 126 I N 2.566 123.076 120.570 -0.099 0.000 2.395 126 I HA 0.046 4.216 4.170 0.000 0.000 0.289 126 I C 1.578 177.692 176.117 -0.004 0.000 1.023 126 I CA -0.328 60.948 61.300 -0.040 0.000 1.350 126 I CB 1.474 39.466 38.000 -0.012 0.000 1.409 126 I HN 0.194 nan 8.210 nan 0.000 0.507 127 V N 2.263 122.186 119.914 0.015 0.000 3.528 127 V HA 0.685 4.805 4.120 0.000 0.000 0.294 127 V C 0.513 176.637 176.094 0.050 0.000 1.404 127 V CA 0.322 62.630 62.300 0.014 0.000 1.065 127 V CB -0.231 31.581 31.823 -0.018 0.000 0.904 127 V HN 0.940 nan 8.190 nan 0.000 0.435 128 G N -0.321 108.543 108.800 0.107 0.000 2.336 128 G HA2 0.251 4.211 3.960 0.000 0.000 0.300 128 G HA3 0.251 4.211 3.960 0.000 0.000 0.300 128 G C -1.553 173.441 174.900 0.156 0.000 1.375 128 G CA -0.975 44.195 45.100 0.117 0.000 0.885 128 G HN 0.147 nan 8.290 nan 0.000 0.599 129 K N -0.097 120.344 120.400 0.069 0.000 2.185 129 K HA 0.680 5.000 4.320 0.000 0.000 0.271 129 K C 0.624 177.203 176.600 -0.035 0.000 1.013 129 K CA 0.297 56.544 56.287 -0.068 0.000 0.943 129 K CB 1.531 33.952 32.500 -0.131 0.000 0.998 129 K HN 0.791 nan 8.250 nan 0.000 0.468 130 A N 1.776 124.559 122.820 -0.062 0.000 3.791 130 A HA 0.580 4.900 4.320 0.000 0.000 0.159 130 A C -0.348 177.222 177.584 -0.023 0.000 1.359 130 A CA -0.335 51.701 52.037 -0.000 0.000 0.899 130 A CB 0.551 19.584 19.000 0.054 0.000 1.642 130 A HN 0.637 nan 8.150 nan 0.000 0.612 131 S N 0.000 115.701 115.700 0.002 0.000 2.498 131 S HA 0.000 4.470 4.470 0.000 0.000 0.327 131 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 131 S CB 0.000 63.202 63.200 0.003 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517