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 2ap2_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVRPGASVKL ScTASGFNIK DDFMHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANDNTKY APKFQDKATI IADTSSNTAY LQLSSLTSED TAVYYcARRE DATA SEQUENCE VYSYYSPLDV WGAGTTVTVP SG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.657 176.600 0.095 0.000 1.382 1 E CA 0.000 56.435 56.400 0.058 0.000 0.976 1 E CB 0.000 29.726 29.700 0.043 0.000 0.812 2 V N 3.062 123.051 119.914 0.126 0.000 2.555 2 V HA 0.227 4.333 4.120 -0.024 0.000 0.299 2 V C 0.006 176.214 176.094 0.190 0.000 1.012 2 V CA 0.932 63.362 62.300 0.217 0.000 1.180 2 V CB -0.280 31.604 31.823 0.102 0.000 0.887 2 V HN 0.694 nan 8.190 nan 0.000 0.476 3 Q N 4.219 124.182 119.800 0.271 0.000 2.804 3 Q HA 0.711 5.037 4.340 -0.024 0.000 0.302 3 Q C -2.010 174.100 176.000 0.183 0.000 0.885 3 Q CA -1.219 54.694 55.803 0.184 0.000 0.759 3 Q CB 2.075 30.874 28.738 0.102 0.000 1.465 3 Q HN 0.638 nan 8.270 nan 0.000 0.432 4 L N 1.729 123.021 121.223 0.116 0.000 2.372 4 L HA 0.408 4.734 4.340 -0.024 0.000 0.274 4 L C -0.827 176.061 176.870 0.029 0.000 0.988 4 L CA -0.755 54.115 54.840 0.050 0.000 0.833 4 L CB 2.150 44.236 42.059 0.044 0.000 1.236 4 L HN 0.533 nan 8.230 nan 0.000 0.410 5 Q N 4.197 123.994 119.800 -0.004 0.000 2.296 5 Q HA 0.342 4.668 4.340 -0.024 0.000 0.257 5 Q C -0.911 175.099 176.000 0.016 0.000 0.942 5 Q CA -0.198 55.612 55.803 0.011 0.000 0.939 5 Q CB 2.195 30.931 28.738 -0.003 0.000 1.198 5 Q HN 0.551 nan 8.270 nan 0.000 0.429 6 Q N 0.928 120.758 119.800 0.051 0.000 2.274 6 Q HA 0.361 4.687 4.340 -0.024 0.000 0.260 6 Q C -0.104 175.946 176.000 0.083 0.000 0.974 6 Q CA -0.581 55.272 55.803 0.083 0.000 0.876 6 Q CB 1.750 30.558 28.738 0.117 0.000 1.297 6 Q HN 0.668 nan 8.270 nan 0.000 0.446 7 S N 0.484 116.244 115.700 0.099 0.000 2.572 7 S HA 0.202 4.658 4.470 -0.024 0.000 0.267 7 S C 0.705 175.345 174.600 0.068 0.000 1.361 7 S CA -0.444 57.804 58.200 0.081 0.000 1.009 7 S CB 0.240 63.494 63.200 0.091 0.000 0.888 7 S HN 0.731 nan 8.310 nan 0.000 0.553 8 G N -0.026 108.805 108.800 0.051 0.000 2.716 8 G HA2 0.456 4.402 3.960 -0.024 0.000 0.251 8 G HA3 0.456 4.402 3.960 -0.024 0.000 0.251 8 G C 0.278 175.201 174.900 0.038 0.000 1.224 8 G CA -0.397 44.728 45.100 0.042 0.000 0.891 8 G HN 1.240 nan 8.290 nan 0.000 0.561 9 A N -0.078 122.762 122.820 0.034 0.000 2.483 9 A HA 0.489 4.795 4.320 -0.024 0.000 0.238 9 A C 0.364 177.960 177.584 0.021 0.000 1.070 9 A CA 0.090 52.146 52.037 0.031 0.000 0.770 9 A CB 0.262 19.280 19.000 0.029 0.000 1.008 9 A HN 0.577 nan 8.150 nan 0.000 0.497 10 E N 0.833 121.044 120.200 0.019 0.000 2.238 10 E HA 0.436 4.772 4.350 -0.024 0.000 0.267 10 E C -1.466 175.139 176.600 0.009 0.000 0.887 10 E CA -0.752 55.651 56.400 0.004 0.000 0.769 10 E CB 2.236 31.925 29.700 -0.018 0.000 1.187 10 E HN 0.439 nan 8.360 nan 0.000 0.416 11 L N 3.431 124.655 121.223 0.003 0.000 2.372 11 L HA 0.461 4.787 4.340 -0.024 0.000 0.274 11 L C -1.019 175.850 176.870 -0.003 0.000 0.988 11 L CA -0.824 54.019 54.840 0.005 0.000 0.833 11 L CB 0.989 43.052 42.059 0.006 0.000 1.236 11 L HN 0.407 nan 8.230 nan 0.000 0.410 12 V N 3.076 122.988 119.914 -0.002 0.000 3.007 12 V HA 0.693 4.799 4.120 -0.024 0.000 0.311 12 V C -0.222 175.870 176.094 -0.005 0.000 1.120 12 V CA -1.141 61.153 62.300 -0.010 0.000 0.980 12 V CB 2.152 33.962 31.823 -0.023 0.000 1.033 12 V HN 0.688 nan 8.190 nan 0.000 0.429 13 R N 1.701 122.196 120.500 -0.008 0.000 2.490 13 R HA 0.494 4.820 4.340 -0.024 0.000 0.278 13 R C -2.656 173.640 176.300 -0.006 0.000 1.069 13 R CA -2.197 53.899 56.100 -0.006 0.000 1.080 13 R CB 0.540 30.836 30.300 -0.008 0.000 1.030 13 R HN 0.546 nan 8.270 nan 0.000 0.491 14 P HA 0.016 nan 4.420 nan 0.000 0.265 14 P C 0.692 177.987 177.300 -0.007 0.000 1.193 14 P CA 0.961 64.060 63.100 -0.001 0.000 0.765 14 P CB 0.512 32.213 31.700 0.002 0.000 0.823 15 G N 1.382 110.176 108.800 -0.010 0.000 2.258 15 G HA2 -0.171 3.775 3.960 -0.024 0.000 0.233 15 G HA3 -0.171 3.775 3.960 -0.024 0.000 0.233 15 G C 0.510 175.396 174.900 -0.023 0.000 1.006 15 G CA 0.075 45.166 45.100 -0.016 0.000 0.620 15 G HN 0.838 nan 8.290 nan 0.000 0.511 16 A N -0.154 122.651 122.820 -0.025 0.000 2.249 16 A HA 0.858 5.164 4.320 -0.024 0.000 0.281 16 A C 0.594 178.150 177.584 -0.047 0.000 1.127 16 A CA 0.952 52.968 52.037 -0.034 0.000 0.833 16 A CB 0.735 19.716 19.000 -0.032 0.000 1.140 16 A HN 1.171 nan 8.150 nan 0.000 0.502 17 S N -1.975 113.690 115.700 -0.058 0.000 2.568 17 S HA 0.667 5.122 4.470 -0.024 0.000 0.293 17 S C -1.072 173.473 174.600 -0.091 0.000 1.089 17 S CA -0.462 57.690 58.200 -0.080 0.000 0.945 17 S CB 1.668 64.819 63.200 -0.081 0.000 1.077 17 S HN 1.439 nan 8.310 nan 0.000 0.485 18 V N 1.845 121.685 119.914 -0.124 0.000 3.012 18 V HA 0.649 4.755 4.120 -0.024 0.000 0.307 18 V C -1.616 174.375 176.094 -0.171 0.000 1.166 18 V CA -0.706 61.516 62.300 -0.130 0.000 0.974 18 V CB 2.053 33.799 31.823 -0.128 0.000 1.040 18 V HN 0.841 nan 8.190 nan 0.000 0.428 19 K N 4.810 125.126 120.400 -0.139 0.000 2.274 19 K HA 0.665 4.971 4.320 -0.024 0.000 0.262 19 K C -1.796 174.748 176.600 -0.093 0.000 0.961 19 K CA -0.647 55.557 56.287 -0.138 0.000 0.833 19 K CB 1.544 33.977 32.500 -0.112 0.000 1.102 19 K HN 0.574 nan 8.250 nan 0.000 0.436 20 L N 2.340 123.473 121.223 -0.150 0.000 2.331 20 L HA 0.420 4.746 4.340 -0.024 0.000 0.275 20 L C -0.106 176.845 176.870 0.135 0.000 1.022 20 L CA -0.194 54.606 54.840 -0.066 0.000 0.812 20 L CB 1.759 43.673 42.059 -0.242 0.000 1.257 20 L HN 0.741 nan 8.230 nan 0.000 0.435 21 S N 0.137 115.977 115.700 0.232 0.000 2.566 21 S HA 0.750 5.206 4.470 -0.024 0.000 0.298 21 S C -0.831 173.876 174.600 0.178 0.000 1.083 21 S CA -0.812 57.496 58.200 0.181 0.000 0.978 21 S CB 1.785 65.066 63.200 0.135 0.000 1.073 21 S HN 0.704 nan 8.310 nan 0.000 0.491 22 c N 2.690 121.295 118.600 0.008 0.000 2.522 22 c HA 0.723 5.279 4.570 -0.024 0.000 0.344 22 c C -0.612 173.380 174.090 -0.163 0.000 1.104 22 c CA -0.016 56.270 56.329 -0.072 0.000 1.317 22 c CB -0.052 42.330 42.510 -0.214 0.000 1.896 22 c HN 0.976 nan 8.230 nan 0.000 0.443 23 T N 5.077 119.552 114.554 -0.133 0.000 2.770 23 T HA 0.636 4.972 4.350 -0.024 0.000 0.283 23 T C 0.203 174.787 174.700 -0.193 0.000 0.988 23 T CA -0.122 61.880 62.100 -0.163 0.000 0.957 23 T CB 1.438 70.236 68.868 -0.116 0.000 0.930 23 T HN 1.055 nan 8.240 nan 0.000 0.443 24 A N 2.505 125.131 122.820 -0.323 0.000 2.409 24 A HA 0.509 4.815 4.320 -0.024 0.000 0.267 24 A C 0.803 178.117 177.584 -0.451 0.000 1.127 24 A CA -0.392 51.292 52.037 -0.588 0.000 0.795 24 A CB 0.230 18.469 19.000 -1.269 0.000 1.061 24 A HN 0.709 nan 8.150 nan 0.000 0.502 25 S N 2.276 117.811 115.700 -0.276 0.000 2.257 25 S HA 0.530 4.986 4.470 -0.024 0.000 0.191 25 S C 0.688 175.274 174.600 -0.023 0.000 1.386 25 S CA 0.309 58.435 58.200 -0.124 0.000 1.233 25 S CB -0.651 62.523 63.200 -0.043 0.000 1.138 25 S HN 1.876 nan 8.310 nan 0.000 0.483 26 G N 1.821 110.598 108.800 -0.038 0.000 4.362 26 G HA2 0.187 4.133 3.960 -0.024 0.000 0.220 26 G HA3 0.187 4.133 3.960 -0.024 0.000 0.220 26 G C -0.392 174.692 174.900 0.306 0.000 0.795 26 G CA 0.054 45.252 45.100 0.164 0.000 0.920 26 G HN 0.821 nan 8.290 nan 0.000 0.715 27 F N -0.770 119.172 119.950 -0.012 0.000 2.817 27 F HA 0.672 5.182 4.527 -0.027 0.000 0.317 27 F C -1.306 174.490 175.800 -0.007 0.000 1.168 27 F CA -2.096 55.899 58.000 -0.009 0.000 0.911 27 F CB 0.744 39.737 39.000 -0.011 0.000 1.337 27 F HN -0.080 nan 8.300 nan 0.000 0.464 28 N N 2.343 121.117 118.700 0.123 0.000 2.426 28 N HA 0.237 4.963 4.740 -0.024 0.000 0.257 28 N C 1.002 176.564 175.510 0.088 0.000 1.002 28 N CA -0.363 52.701 53.050 0.024 0.000 0.942 28 N CB 1.417 39.941 38.487 0.062 0.000 1.112 28 N HN 0.960 nan 8.380 nan 0.000 0.499 29 I N 1.373 121.923 120.570 -0.033 0.000 2.700 29 I HA -0.123 4.033 4.170 -0.024 0.000 0.261 29 I C 1.650 177.801 176.117 0.056 0.000 1.219 29 I CA 1.078 62.396 61.300 0.030 0.000 1.463 29 I CB 0.001 37.973 38.000 -0.048 0.000 1.092 29 I HN 0.405 nan 8.210 nan 0.000 0.452 30 K N 0.996 121.424 120.400 0.047 0.000 2.486 30 K HA -0.080 4.226 4.320 -0.024 0.000 0.194 30 K C 0.491 177.105 176.600 0.023 0.000 1.033 30 K CA 0.830 57.140 56.287 0.039 0.000 1.004 30 K CB 0.104 32.631 32.500 0.045 0.000 0.798 30 K HN 0.411 nan 8.250 nan 0.000 0.495 31 D N 0.404 120.844 120.400 0.067 0.000 2.395 31 D HA 0.093 4.719 4.640 -0.024 0.000 0.213 31 D C -0.753 175.492 176.300 -0.092 0.000 1.110 31 D CA 0.243 54.268 54.000 0.042 0.000 0.835 31 D CB 0.563 41.537 40.800 0.290 0.000 0.965 31 D HN 0.177 nan 8.370 nan 0.000 0.505 32 D N -1.056 119.314 120.400 -0.049 0.000 2.579 32 D HA 0.310 4.936 4.640 -0.024 0.000 0.257 32 D C -0.923 175.386 176.300 0.015 0.000 1.176 32 D CA -0.577 53.379 54.000 -0.073 0.000 0.914 32 D CB 1.396 42.236 40.800 0.066 0.000 1.431 32 D HN -0.283 nan 8.370 nan 0.000 0.454 33 F N 1.193 121.146 119.950 0.005 0.000 2.405 33 F HA 0.405 4.921 4.527 -0.018 0.000 0.355 33 F C -0.115 175.720 175.800 0.060 0.000 1.121 33 F CA -0.821 57.188 58.000 0.015 0.000 1.112 33 F CB 0.919 39.974 39.000 0.092 0.000 1.126 33 F HN 0.013 nan 8.300 nan 0.000 0.481 34 M N 4.605 124.297 119.600 0.153 0.000 2.080 34 M HA 0.244 4.710 4.480 -0.024 0.000 0.350 34 M C -0.476 175.759 176.300 -0.109 0.000 1.173 34 M CA -0.430 54.881 55.300 0.018 0.000 1.052 34 M CB 0.391 32.962 32.600 -0.048 0.000 1.577 34 M HN 0.479 nan 8.290 nan 0.000 0.455 35 H N 1.157 120.097 119.070 -0.216 0.000 2.525 35 H HA 0.538 5.080 4.556 -0.024 0.000 0.340 35 H C -1.296 173.780 175.328 -0.420 0.000 1.168 35 H CA 0.067 56.015 56.048 -0.167 0.000 1.247 35 H CB 1.131 30.893 29.762 -0.000 0.000 1.568 35 H HN 0.621 nan 8.280 nan 0.000 0.536 36 W N 1.376 122.643 121.300 -0.055 0.000 2.619 36 W HA 0.552 5.199 4.660 -0.022 0.000 0.327 36 W C -1.247 175.245 176.519 -0.044 0.000 1.027 36 W CA -0.548 56.760 57.345 -0.061 0.000 1.233 36 W CB 1.487 30.873 29.460 -0.124 0.000 1.370 36 W HN 0.229 nan 8.180 nan 0.000 0.453 37 V N 3.617 123.733 119.914 0.337 0.000 2.628 37 V HA 0.489 4.595 4.120 -0.024 0.000 0.306 37 V C -0.193 176.090 176.094 0.317 0.000 1.045 37 V CA -1.375 61.136 62.300 0.353 0.000 0.905 37 V CB 1.737 33.876 31.823 0.527 0.000 0.997 37 V HN 0.409 nan 8.190 nan 0.000 0.436 38 K N 3.105 123.586 120.400 0.136 0.000 2.208 38 K HA 0.717 5.023 4.320 -0.024 0.000 0.247 38 K C -0.942 175.659 176.600 0.001 0.000 0.953 38 K CA -0.639 55.568 56.287 -0.133 0.000 0.837 38 K CB 1.731 34.074 32.500 -0.262 0.000 1.131 38 K HN 0.765 nan 8.250 nan 0.000 0.431 39 Q N 3.662 123.386 119.800 -0.128 0.000 2.444 39 Q HA 0.205 4.530 4.340 -0.024 0.000 0.239 39 Q C -1.377 174.588 176.000 -0.057 0.000 0.853 39 Q CA -0.637 55.176 55.803 0.017 0.000 0.856 39 Q CB 1.059 29.923 28.738 0.210 0.000 1.413 39 Q HN 0.654 nan 8.270 nan 0.000 0.437 40 R N 3.074 123.558 120.500 -0.025 0.000 2.580 40 R HA 0.276 4.602 4.340 -0.024 0.000 0.267 40 R C -1.787 174.520 176.300 0.011 0.000 1.125 40 R CA -1.667 54.423 56.100 -0.017 0.000 1.188 40 R CB 0.009 30.316 30.300 0.012 0.000 1.155 40 R HN 0.390 nan 8.270 nan 0.000 0.586 41 P HA -0.219 nan 4.420 nan 0.000 0.218 41 P C 0.308 177.623 177.300 0.025 0.000 1.146 41 P CA 1.377 64.490 63.100 0.021 0.000 0.820 41 P CB 0.212 31.924 31.700 0.019 0.000 0.778 42 E N -0.582 119.634 120.200 0.027 0.000 2.019 42 E HA -0.225 4.110 4.350 -0.024 0.000 0.208 42 E C 1.751 178.368 176.600 0.029 0.000 1.030 42 E CA 2.041 58.458 56.400 0.028 0.000 0.856 42 E CB -0.266 29.454 29.700 0.033 0.000 0.781 42 E HN 0.300 nan 8.360 nan 0.000 0.471 43 Q N -2.790 117.032 119.800 0.037 0.000 7.868 43 Q HA -0.056 4.270 4.340 -0.024 0.000 0.365 43 Q C 0.434 176.461 176.000 0.046 0.000 0.943 43 Q CA 0.905 56.730 55.803 0.037 0.000 0.542 43 Q CB -1.369 27.382 28.738 0.022 0.000 0.210 43 Q HN 0.233 nan 8.270 nan 0.000 0.891 44 G N 3.579 112.410 108.800 0.052 0.000 2.272 44 G HA2 0.400 4.346 3.960 -0.024 0.000 0.247 44 G HA3 0.400 4.346 3.960 -0.024 0.000 0.247 44 G C -0.064 174.895 174.900 0.098 0.000 1.272 44 G CA -0.110 45.031 45.100 0.068 0.000 0.921 44 G HN 0.167 nan 8.290 nan 0.000 0.495 45 L N 2.273 123.562 121.223 0.110 0.000 2.326 45 L HA 0.335 4.661 4.340 -0.024 0.000 0.278 45 L C 0.440 177.440 176.870 0.217 0.000 1.092 45 L CA -0.095 54.844 54.840 0.165 0.000 0.810 45 L CB 1.061 43.209 42.059 0.149 0.000 1.153 45 L HN 0.536 nan 8.230 nan 0.000 0.439 46 E N 2.519 122.876 120.200 0.261 0.000 2.216 46 E HA 0.114 4.450 4.350 -0.024 0.000 0.260 46 E C -1.504 175.321 176.600 0.375 0.000 0.880 46 E CA -0.705 55.895 56.400 0.334 0.000 0.765 46 E CB 1.811 31.736 29.700 0.375 0.000 1.174 46 E HN 0.389 nan 8.360 nan 0.000 0.417 47 W N 5.169 126.613 121.300 0.241 0.000 2.303 47 W HA 0.181 4.826 4.660 -0.025 0.000 0.318 47 W C 0.079 176.730 176.519 0.220 0.000 1.362 47 W CA 0.001 57.475 57.345 0.215 0.000 1.234 47 W CB 0.340 29.922 29.460 0.202 0.000 1.248 47 W HN 0.652 nan 8.180 nan 0.000 0.546 48 I N 4.668 124.978 120.570 -0.433 0.000 2.628 48 I HA 0.316 4.472 4.170 -0.024 0.000 0.255 48 I C 1.465 177.143 176.117 -0.733 0.000 1.119 48 I CA 0.926 61.918 61.300 -0.513 0.000 1.448 48 I CB -0.437 37.279 38.000 -0.474 0.000 1.133 48 I HN 0.574 nan 8.210 nan 0.000 0.438 49 G N 0.902 108.862 108.800 -1.400 0.000 2.333 49 G HA2 0.470 4.416 3.960 -0.024 0.000 0.288 49 G HA3 0.470 4.416 3.960 -0.024 0.000 0.288 49 G C -1.672 172.671 174.900 -0.928 0.000 1.286 49 G CA -0.763 43.457 45.100 -1.466 0.000 0.865 49 G HN 0.279 nan 8.290 nan 0.000 0.506 50 R N -1.426 118.680 120.500 -0.656 0.000 2.664 50 R HA 0.819 5.144 4.340 -0.024 0.000 0.266 50 R C -1.718 174.291 176.300 -0.485 0.000 1.046 50 R CA -0.831 54.922 56.100 -0.577 0.000 0.885 50 R CB 1.167 30.878 30.300 -0.983 0.000 1.254 50 R HN 1.227 nan 8.270 nan 0.000 0.465 51 I N 0.756 121.128 120.570 -0.330 0.000 2.730 51 I HA 0.454 4.610 4.170 -0.024 0.000 0.298 51 I C -1.209 174.876 176.117 -0.052 0.000 1.089 51 I CA -0.885 60.289 61.300 -0.210 0.000 1.041 51 I CB 2.430 40.375 38.000 -0.091 0.000 1.235 51 I HN 0.839 nan 8.210 nan 0.000 0.423 52 D N 7.864 128.276 120.400 0.019 0.000 2.485 52 D HA 0.339 4.965 4.640 -0.024 0.000 0.221 52 D C -1.941 174.442 176.300 0.137 0.000 1.112 52 D CA -2.302 51.859 54.000 0.269 0.000 0.911 52 D CB 1.590 42.608 40.800 0.364 0.000 1.019 52 D HN 0.224 nan 8.370 nan 0.000 0.516 53 P HA -0.193 nan 4.420 nan 0.000 0.218 53 P C 0.884 178.216 177.300 0.054 0.000 1.147 53 P CA 1.331 64.472 63.100 0.068 0.000 0.827 53 P CB 0.375 32.108 31.700 0.056 0.000 0.778 54 A N 0.267 123.118 122.820 0.053 0.000 1.874 54 A HA -0.139 4.167 4.320 -0.024 0.000 0.214 54 A C 1.660 179.269 177.584 0.041 0.000 1.189 54 A CA 1.838 53.897 52.037 0.036 0.000 0.615 54 A CB -1.094 17.913 19.000 0.011 0.000 0.830 54 A HN 0.333 nan 8.150 nan 0.000 0.443 55 N N -2.024 116.708 118.700 0.054 0.000 2.204 55 N HA 0.192 4.918 4.740 -0.024 0.000 0.219 55 N C -0.534 175.001 175.510 0.042 0.000 1.151 55 N CA 0.580 53.658 53.050 0.046 0.000 0.867 55 N CB -0.026 38.491 38.487 0.050 0.000 1.043 55 N HN 0.271 nan 8.380 nan 0.000 0.516 56 D N -1.073 119.354 120.400 0.045 0.000 2.955 56 D HA -0.249 4.377 4.640 -0.024 0.000 0.226 56 D C -0.848 175.459 176.300 0.013 0.000 1.178 56 D CA 0.811 54.831 54.000 0.033 0.000 0.808 56 D CB -1.327 39.493 40.800 0.035 0.000 1.099 56 D HN 0.506 nan 8.370 nan 0.000 0.421 57 N N 0.044 118.750 118.700 0.010 0.000 2.475 57 N HA 0.285 5.011 4.740 -0.024 0.000 0.267 57 N C -0.447 174.996 175.510 -0.112 0.000 1.169 57 N CA 0.512 53.546 53.050 -0.027 0.000 0.947 57 N CB 0.641 39.124 38.487 -0.007 0.000 1.061 57 N HN 0.179 nan 8.380 nan 0.000 0.466 58 T N -0.212 114.260 114.554 -0.137 0.000 2.908 58 T HA 0.628 4.964 4.350 -0.024 0.000 0.290 58 T C -0.585 173.926 174.700 -0.315 0.000 1.034 58 T CA -0.916 61.005 62.100 -0.298 0.000 1.010 58 T CB 1.833 70.492 68.868 -0.349 0.000 1.068 58 T HN 0.306 nan 8.240 nan 0.000 0.481 59 K N 1.186 121.307 120.400 -0.464 0.000 2.507 59 K HA 0.588 4.894 4.320 -0.024 0.000 0.251 59 K C -2.199 174.143 176.600 -0.429 0.000 0.943 59 K CA -0.689 55.453 56.287 -0.242 0.000 0.794 59 K CB 1.191 33.667 32.500 -0.040 0.000 1.188 59 K HN 0.721 nan 8.250 nan 0.000 0.428 60 Y N 1.294 121.562 120.300 -0.054 0.000 2.468 60 Y HA 0.644 5.180 4.550 -0.022 0.000 0.342 60 Y C 0.343 176.244 175.900 0.002 0.000 1.021 60 Y CA -1.151 56.872 58.100 -0.128 0.000 1.079 60 Y CB 2.154 40.576 38.460 -0.063 0.000 1.226 60 Y HN 0.670 nan 8.280 nan 0.000 0.460 61 A N 3.810 126.717 122.820 0.145 0.000 2.462 61 A HA 0.272 4.578 4.320 -0.024 0.000 0.243 61 A C -1.779 175.947 177.584 0.236 0.000 1.076 61 A CA -1.115 51.106 52.037 0.307 0.000 0.773 61 A CB 0.021 19.269 19.000 0.413 0.000 1.010 61 A HN 0.672 nan 8.150 nan 0.000 0.493 62 P HA -0.251 nan 4.420 nan 0.000 0.216 62 P C 1.245 178.547 177.300 0.003 0.000 1.157 62 P CA 2.254 65.404 63.100 0.084 0.000 0.880 62 P CB 0.059 31.801 31.700 0.070 0.000 0.791 63 K N -1.776 118.577 120.400 -0.078 0.000 2.439 63 K HA -0.028 4.278 4.320 -0.024 0.000 0.197 63 K C 0.687 177.033 176.600 -0.424 0.000 1.041 63 K CA 1.244 57.360 56.287 -0.284 0.000 0.970 63 K CB -0.567 31.672 32.500 -0.434 0.000 0.773 63 K HN 0.121 nan 8.250 nan 0.000 0.479 64 F N 1.310 121.269 119.950 0.016 0.000 2.661 64 F HA 0.256 4.769 4.527 -0.023 0.000 0.306 64 F C 2.026 177.768 175.800 -0.097 0.000 1.094 64 F CA -0.623 57.367 58.000 -0.017 0.000 1.254 64 F CB 0.311 39.319 39.000 0.013 0.000 1.040 64 F HN 0.029 nan 8.300 nan 0.000 0.562 65 Q N 0.513 120.324 119.800 0.019 0.000 2.234 65 Q HA -0.183 4.143 4.340 -0.024 0.000 0.206 65 Q C 0.954 176.811 176.000 -0.239 0.000 0.980 65 Q CA 1.934 57.651 55.803 -0.144 0.000 0.869 65 Q CB 0.162 28.862 28.738 -0.063 0.000 0.912 65 Q HN 0.362 nan 8.270 nan 0.000 0.436 66 D N -0.815 119.507 120.400 -0.130 0.000 2.615 66 D HA -0.050 4.575 4.640 -0.024 0.000 0.259 66 D C 1.379 177.620 176.300 -0.098 0.000 0.999 66 D CA 0.483 54.409 54.000 -0.123 0.000 0.938 66 D CB -0.095 40.656 40.800 -0.081 0.000 1.121 66 D HN 0.093 nan 8.370 nan 0.000 0.487 67 K N 0.897 121.282 120.400 -0.025 0.000 2.362 67 K HA 0.038 4.344 4.320 -0.024 0.000 0.200 67 K C 0.160 176.746 176.600 -0.023 0.000 1.046 67 K CA 0.401 56.697 56.287 0.014 0.000 0.952 67 K CB 0.253 32.828 32.500 0.125 0.000 0.753 67 K HN 0.039 nan 8.250 nan 0.000 0.466 68 A N -0.298 122.486 122.820 -0.061 0.000 2.413 68 A HA 0.596 4.902 4.320 -0.024 0.000 0.307 68 A C -1.093 176.375 177.584 -0.194 0.000 1.087 68 A CA -0.680 51.286 52.037 -0.117 0.000 0.750 68 A CB 2.039 21.000 19.000 -0.065 0.000 1.296 68 A HN 0.096 nan 8.150 nan 0.000 0.423 69 T N 1.972 116.462 114.554 -0.108 0.000 3.011 69 T HA 0.462 4.798 4.350 -0.024 0.000 0.303 69 T C -0.840 173.889 174.700 0.048 0.000 0.997 69 T CA -0.005 62.088 62.100 -0.012 0.000 1.007 69 T CB 0.485 69.309 68.868 -0.074 0.000 1.017 69 T HN 0.466 nan 8.240 nan 0.000 0.443 70 I N 4.909 125.606 120.570 0.212 0.000 2.339 70 I HA 0.532 4.688 4.170 -0.024 0.000 0.290 70 I C -0.302 175.881 176.117 0.109 0.000 0.994 70 I CA -0.787 60.562 61.300 0.082 0.000 1.191 70 I CB 1.103 39.126 38.000 0.038 0.000 1.343 70 I HN 0.480 nan 8.210 nan 0.000 0.458 71 I N 4.946 125.603 120.570 0.146 0.000 2.740 71 I HA 0.824 4.980 4.170 -0.024 0.000 0.303 71 I C -0.234 176.014 176.117 0.220 0.000 1.044 71 I CA -0.828 60.571 61.300 0.165 0.000 1.064 71 I CB 2.087 40.180 38.000 0.155 0.000 1.249 71 I HN 0.537 nan 8.210 nan 0.000 0.433 72 A N 2.288 125.208 122.820 0.166 0.000 2.414 72 A HA 0.655 4.961 4.320 -0.024 0.000 0.306 72 A C -1.493 176.172 177.584 0.135 0.000 1.054 72 A CA -0.361 51.755 52.037 0.133 0.000 0.724 72 A CB 1.523 20.570 19.000 0.079 0.000 1.267 72 A HN 0.721 nan 8.150 nan 0.000 0.418 73 D N 2.130 122.602 120.400 0.119 0.000 2.378 73 D HA 0.237 4.863 4.640 -0.024 0.000 0.265 73 D C 1.313 177.641 176.300 0.046 0.000 1.229 73 D CA 0.375 54.443 54.000 0.112 0.000 0.914 73 D CB 0.798 41.722 40.800 0.206 0.000 1.140 73 D HN 0.496 nan 8.370 nan 0.000 0.516 74 T N -0.372 114.201 114.554 0.033 0.000 2.849 74 T HA -0.201 4.134 4.350 -0.024 0.000 0.270 74 T C 1.848 176.551 174.700 0.004 0.000 1.066 74 T CA 1.526 63.632 62.100 0.010 0.000 1.130 74 T CB -0.061 68.818 68.868 0.018 0.000 0.864 74 T HN 0.194 nan 8.240 nan 0.000 0.481 75 S N 2.321 118.032 115.700 0.019 0.000 2.359 75 S HA -0.177 4.278 4.470 -0.024 0.000 0.223 75 S C 2.228 176.831 174.600 0.005 0.000 1.039 75 S CA 2.040 60.249 58.200 0.016 0.000 1.042 75 S CB -0.808 62.408 63.200 0.027 0.000 0.915 75 S HN 0.841 nan 8.310 nan 0.000 0.439 76 S N 0.257 115.964 115.700 0.013 0.000 2.575 76 S HA 0.221 4.677 4.470 -0.024 0.000 0.215 76 S C 0.637 175.209 174.600 -0.047 0.000 0.966 76 S CA 0.588 58.786 58.200 -0.003 0.000 0.911 76 S CB -0.525 62.694 63.200 0.032 0.000 0.780 76 S HN 0.629 nan 8.310 nan 0.000 0.514 77 N N 0.993 119.658 118.700 -0.057 0.000 2.738 77 N HA -0.133 4.593 4.740 -0.024 0.000 0.249 77 N C -1.178 174.240 175.510 -0.153 0.000 1.047 77 N CA 1.143 54.127 53.050 -0.110 0.000 0.707 77 N CB -1.640 36.760 38.487 -0.145 0.000 0.937 77 N HN 0.569 nan 8.380 nan 0.000 0.545 78 T N -0.374 114.091 114.554 -0.148 0.000 2.900 78 T HA 0.824 5.160 4.350 -0.024 0.000 0.295 78 T C -0.387 174.116 174.700 -0.328 0.000 1.044 78 T CA -0.031 61.907 62.100 -0.270 0.000 0.995 78 T CB 1.917 70.570 68.868 -0.359 0.000 1.072 78 T HN 0.371 nan 8.240 nan 0.000 0.473 79 A N 2.194 124.817 122.820 -0.327 0.000 2.342 79 A HA 0.839 5.145 4.320 -0.024 0.000 0.323 79 A C -1.617 175.903 177.584 -0.107 0.000 1.125 79 A CA -0.634 51.329 52.037 -0.124 0.000 0.785 79 A CB 0.657 19.669 19.000 0.021 0.000 1.221 79 A HN 0.771 nan 8.150 nan 0.000 0.463 80 Y N 0.608 121.067 120.300 0.266 0.000 2.549 80 Y HA 0.697 5.234 4.550 -0.023 0.000 0.339 80 Y C -0.112 175.713 175.900 -0.125 0.000 1.053 80 Y CA -1.006 57.169 58.100 0.125 0.000 1.105 80 Y CB 2.035 40.501 38.460 0.010 0.000 1.258 80 Y HN 0.606 nan 8.280 nan 0.000 0.478 81 L N 2.783 123.780 121.223 -0.377 0.000 2.439 81 L HA 0.471 4.797 4.340 -0.024 0.000 0.270 81 L C -1.581 174.977 176.870 -0.519 0.000 0.972 81 L CA -0.502 53.836 54.840 -0.837 0.000 0.836 81 L CB 2.037 42.836 42.059 -2.100 0.000 1.255 81 L HN 0.767 nan 8.230 nan 0.000 0.404 82 Q N 4.672 124.261 119.800 -0.352 0.000 2.333 82 Q HA 0.501 4.827 4.340 -0.024 0.000 0.267 82 Q C -1.785 174.061 176.000 -0.256 0.000 1.012 82 Q CA -0.856 54.785 55.803 -0.269 0.000 0.824 82 Q CB 2.120 30.751 28.738 -0.178 0.000 1.290 82 Q HN 0.513 nan 8.270 nan 0.000 0.449 83 L N 2.924 123.994 121.223 -0.255 0.000 2.322 83 L HA 0.537 4.863 4.340 -0.024 0.000 0.281 83 L C -0.029 176.762 176.870 -0.132 0.000 1.014 83 L CA -0.280 54.443 54.840 -0.195 0.000 0.815 83 L CB 1.203 43.118 42.059 -0.239 0.000 1.247 83 L HN 0.754 nan 8.230 nan 0.000 0.421 84 S N -0.161 115.484 115.700 -0.092 0.000 2.638 84 S HA 0.626 5.082 4.470 -0.024 0.000 0.302 84 S C 0.100 174.672 174.600 -0.046 0.000 1.096 84 S CA -0.661 57.496 58.200 -0.072 0.000 0.953 84 S CB 1.700 64.857 63.200 -0.073 0.000 1.107 84 S HN 0.523 nan 8.310 nan 0.000 0.503 85 S N 0.405 116.081 115.700 -0.039 0.000 3.608 85 S HA -0.115 4.340 4.470 -0.024 0.000 0.382 85 S C -0.117 174.475 174.600 -0.013 0.000 0.945 85 S CA -0.012 58.173 58.200 -0.025 0.000 1.256 85 S CB -1.724 61.461 63.200 -0.024 0.000 0.913 85 S HN 0.641 nan 8.310 nan 0.000 0.518 86 L N 2.070 123.283 121.223 -0.016 0.000 2.456 86 L HA 0.477 4.803 4.340 -0.024 0.000 0.272 86 L C 1.304 178.181 176.870 0.011 0.000 1.189 86 L CA 1.016 55.856 54.840 0.000 0.000 0.846 86 L CB 0.371 42.423 42.059 -0.012 0.000 1.111 86 L HN 0.666 nan 8.230 nan 0.000 0.475 87 T N -2.197 112.374 114.554 0.029 0.000 2.831 87 T HA 0.391 4.727 4.350 -0.024 0.000 0.287 87 T C 0.981 175.705 174.700 0.040 0.000 1.070 87 T CA 0.027 62.144 62.100 0.028 0.000 1.010 87 T CB 1.070 69.954 68.868 0.026 0.000 1.264 87 T HN 0.470 nan 8.240 nan 0.000 0.532 88 S N -0.715 115.006 115.700 0.034 0.000 2.474 88 S HA -0.067 4.389 4.470 -0.024 0.000 0.235 88 S C 1.575 176.206 174.600 0.052 0.000 0.997 88 S CA 1.060 59.283 58.200 0.039 0.000 0.949 88 S CB -0.705 62.512 63.200 0.028 0.000 0.766 88 S HN 0.798 nan 8.310 nan 0.000 0.517 89 E N 1.445 121.677 120.200 0.055 0.000 2.409 89 E HA -0.074 4.262 4.350 -0.024 0.000 0.198 89 E C 0.616 177.282 176.600 0.109 0.000 1.024 89 E CA 0.897 57.337 56.400 0.068 0.000 0.861 89 E CB -0.088 29.646 29.700 0.057 0.000 0.788 89 E HN 0.498 nan 8.360 nan 0.000 0.521 90 D N -0.697 119.776 120.400 0.122 0.000 2.349 90 D HA 0.009 4.635 4.640 -0.024 0.000 0.214 90 D C -0.225 176.199 176.300 0.206 0.000 1.063 90 D CA 0.257 54.375 54.000 0.197 0.000 0.847 90 D CB 0.343 41.244 40.800 0.168 0.000 0.933 90 D HN -0.018 nan 8.370 nan 0.000 0.513 91 T N 1.643 116.270 114.554 0.122 0.000 2.784 91 T HA 0.476 4.812 4.350 -0.024 0.000 0.291 91 T C 0.257 174.995 174.700 0.062 0.000 0.942 91 T CA 0.069 62.229 62.100 0.099 0.000 1.161 91 T CB 0.741 69.645 68.868 0.060 0.000 0.885 91 T HN 0.168 nan 8.240 nan 0.000 0.534 92 A N 3.307 126.158 122.820 0.052 0.000 2.428 92 A HA 0.619 4.925 4.320 -0.024 0.000 0.304 92 A C -1.487 176.010 177.584 -0.145 0.000 1.085 92 A CA -0.747 51.228 52.037 -0.102 0.000 0.605 92 A CB 0.708 19.547 19.000 -0.268 0.000 1.393 92 A HN 0.521 nan 8.150 nan 0.000 0.541 93 V N 1.007 120.759 119.914 -0.271 0.000 2.370 93 V HA 0.507 4.613 4.120 -0.024 0.000 0.283 93 V C -1.418 174.371 176.094 -0.508 0.000 1.023 93 V CA -0.147 61.971 62.300 -0.302 0.000 0.857 93 V CB 0.734 32.360 31.823 -0.328 0.000 0.985 93 V HN 0.627 nan 8.190 nan 0.000 0.443 94 Y N 4.702 124.871 120.300 -0.219 0.000 2.331 94 Y HA 0.612 5.147 4.550 -0.024 0.000 0.338 94 Y C -0.295 175.585 175.900 -0.034 0.000 0.976 94 Y CA -0.614 57.462 58.100 -0.041 0.000 1.137 94 Y CB 1.078 39.584 38.460 0.076 0.000 1.172 94 Y HN 0.528 nan 8.280 nan 0.000 0.478 95 Y N 1.816 122.342 120.300 0.377 0.000 2.446 95 Y HA 0.591 5.127 4.550 -0.024 0.000 0.338 95 Y C 0.263 176.188 175.900 0.042 0.000 1.055 95 Y CA -1.417 56.842 58.100 0.265 0.000 1.101 95 Y CB 1.324 40.013 38.460 0.382 0.000 1.221 95 Y HN 0.705 nan 8.280 nan 0.000 0.460 96 c N 0.496 119.022 118.600 -0.122 0.000 2.529 96 c HA 1.046 5.601 4.570 -0.024 0.000 0.329 96 c C -0.158 173.650 174.090 -0.470 0.000 1.194 96 c CA -0.758 55.151 56.329 -0.701 0.000 1.779 96 c CB 0.586 42.345 42.510 -1.251 0.000 2.322 96 c HN 1.077 nan 8.230 nan 0.000 0.500 97 A N 1.928 124.408 122.820 -0.566 0.000 2.602 97 A HA 1.017 5.323 4.320 -0.024 0.000 0.290 97 A C -0.895 176.475 177.584 -0.357 0.000 1.114 97 A CA -0.901 50.755 52.037 -0.634 0.000 0.683 97 A CB 1.437 19.604 19.000 -1.388 0.000 1.281 97 A HN 1.205 nan 8.150 nan 0.000 0.416 98 R N 0.102 120.416 120.500 -0.310 0.000 2.854 98 R HA 0.873 5.199 4.340 -0.024 0.000 0.271 98 R C -0.591 175.589 176.300 -0.200 0.000 0.996 98 R CA -0.733 55.287 56.100 -0.135 0.000 0.961 98 R CB 1.354 31.614 30.300 -0.067 0.000 1.182 98 R HN 0.697 nan 8.270 nan 0.000 0.479 99 R N 1.401 121.848 120.500 -0.088 0.000 2.518 99 R HA 0.218 4.544 4.340 -0.024 0.000 0.296 99 R C -1.038 175.160 176.300 -0.171 0.000 1.080 99 R CA -0.442 55.569 56.100 -0.147 0.000 0.922 99 R CB 1.429 31.695 30.300 -0.056 0.000 1.184 99 R HN 0.904 nan 8.270 nan 0.000 0.445 100 E N 2.200 122.265 120.200 -0.225 0.000 2.415 100 E HA -0.017 4.319 4.350 -0.024 0.000 0.262 100 E C 0.720 177.140 176.600 -0.300 0.000 1.038 100 E CA 0.132 56.401 56.400 -0.218 0.000 0.921 100 E CB 1.449 31.052 29.700 -0.162 0.000 0.950 100 E HN 0.512 nan 8.360 nan 0.000 0.438 101 V N 0.221 119.902 119.914 -0.389 0.000 3.346 101 V HA 0.120 4.226 4.120 -0.024 0.000 0.309 101 V C 0.373 176.223 176.094 -0.406 0.000 1.457 101 V CA 0.053 62.049 62.300 -0.507 0.000 1.069 101 V CB -0.472 30.855 31.823 -0.827 0.000 0.944 101 V HN 0.631 nan 8.190 nan 0.000 0.449 102 Y N 1.160 121.370 120.300 -0.150 0.000 2.436 102 Y HA 0.411 4.961 4.550 -0.000 0.000 0.288 102 Y C 2.045 177.915 175.900 -0.050 0.000 1.112 102 Y CA 0.834 58.882 58.100 -0.086 0.000 1.220 102 Y CB 0.079 38.498 38.460 -0.068 0.000 1.073 102 Y HN 0.406 nan 8.280 nan 0.000 0.552 103 S N -0.923 114.825 115.700 0.080 0.000 2.608 103 S HA -0.063 4.393 4.470 -0.024 0.000 0.261 103 S C 1.133 175.786 174.600 0.088 0.000 1.314 103 S CA -0.464 57.780 58.200 0.073 0.000 0.992 103 S CB 0.375 63.585 63.200 0.016 0.000 0.935 103 S HN 0.378 nan 8.310 nan 0.000 0.564 104 Y N 2.100 122.429 120.300 0.049 0.000 2.145 104 Y HA 0.078 4.612 4.550 -0.026 0.000 0.286 104 Y C 0.270 176.250 175.900 0.133 0.000 1.145 104 Y CA 1.627 59.772 58.100 0.075 0.000 1.148 104 Y CB -0.196 38.311 38.460 0.080 0.000 0.981 104 Y HN 0.701 nan 8.280 nan 0.000 0.507 105 Y N -0.509 119.703 120.300 -0.146 0.000 2.592 105 Y HA 0.492 5.028 4.550 -0.023 0.000 0.334 105 Y C -1.387 174.466 175.900 -0.079 0.000 1.136 105 Y CA -0.784 57.187 58.100 -0.215 0.000 1.042 105 Y CB 1.381 39.681 38.460 -0.266 0.000 1.325 105 Y HN -0.116 nan 8.280 nan 0.000 0.457 106 S N 6.557 121.459 115.700 -1.329 0.000 2.548 106 S HA 0.644 5.100 4.470 -0.024 0.000 0.278 106 S C -3.179 170.795 174.600 -1.043 0.000 1.150 106 S CA -1.018 56.632 58.200 -0.916 0.000 0.907 106 S CB 1.915 64.865 63.200 -0.417 0.000 1.108 106 S HN 0.589 nan 8.310 nan 0.000 0.459 107 P HA 0.398 nan 4.420 nan 0.000 0.323 107 P C -0.707 176.459 177.300 -0.224 0.000 1.309 107 P CA -0.693 62.237 63.100 -0.283 0.000 0.739 107 P CB 0.472 32.149 31.700 -0.038 0.000 1.454 108 L N 1.276 122.429 121.223 -0.117 0.000 2.302 108 L HA 0.166 4.492 4.340 -0.024 0.000 0.285 108 L C 1.335 178.273 176.870 0.114 0.000 1.090 108 L CA -0.238 54.514 54.840 -0.146 0.000 0.866 108 L CB 0.218 42.143 42.059 -0.225 0.000 1.244 108 L HN 0.407 nan 8.230 nan 0.000 0.435 109 D N 1.896 122.292 120.400 -0.006 0.000 2.269 109 D HA -0.046 4.580 4.640 -0.024 0.000 0.220 109 D C 0.670 177.080 176.300 0.183 0.000 0.962 109 D CA 0.427 54.478 54.000 0.086 0.000 0.884 109 D CB 0.165 40.944 40.800 -0.036 0.000 1.023 109 D HN 0.189 nan 8.370 nan 0.000 0.484 110 V N 1.151 121.069 119.914 0.008 0.000 2.385 110 V HA 0.277 4.383 4.120 -0.024 0.000 0.269 110 V C -0.972 175.145 176.094 0.037 0.000 1.043 110 V CA -0.702 61.626 62.300 0.045 0.000 0.906 110 V CB 0.322 32.094 31.823 -0.086 0.000 0.995 110 V HN 0.098 nan 8.190 nan 0.000 0.467 111 W N 2.663 123.931 121.300 -0.052 0.000 2.656 111 W HA 0.717 5.363 4.660 -0.024 0.000 0.327 111 W C 0.709 177.236 176.519 0.013 0.000 1.041 111 W CA -0.618 56.703 57.345 -0.040 0.000 1.229 111 W CB 1.539 30.936 29.460 -0.105 0.000 1.397 111 W HN 0.768 nan 8.180 nan 0.000 0.479 112 G N 0.770 109.708 108.800 0.230 0.000 2.684 112 G HA2 0.384 4.330 3.960 -0.024 0.000 0.255 112 G HA3 0.384 4.330 3.960 -0.024 0.000 0.255 112 G C 0.839 175.919 174.900 0.300 0.000 1.219 112 G CA -0.006 45.212 45.100 0.198 0.000 0.901 112 G HN 0.711 nan 8.290 nan 0.000 0.548 113 A N -0.942 122.017 122.820 0.231 0.000 2.066 113 A HA 0.485 4.791 4.320 -0.024 0.000 0.218 113 A C 1.580 179.358 177.584 0.323 0.000 1.157 113 A CA 1.686 53.873 52.037 0.249 0.000 0.670 113 A CB -0.911 18.180 19.000 0.151 0.000 0.804 113 A HN 2.616 nan 8.150 nan 0.000 0.453 114 G N -1.754 107.198 108.800 0.253 0.000 2.675 114 G HA2 0.254 4.200 3.960 -0.024 0.000 0.686 114 G HA3 0.254 4.200 3.960 -0.024 0.000 0.686 114 G C -0.221 174.685 174.900 0.008 0.000 1.215 114 G CA -0.128 44.981 45.100 0.016 0.000 0.777 114 G HN 1.582 nan 8.290 nan 0.000 0.638 115 T N -0.951 113.618 114.554 0.025 0.000 2.809 115 T HA 0.694 5.030 4.350 -0.024 0.000 0.284 115 T C 0.230 174.973 174.700 0.072 0.000 0.992 115 T CA 0.103 62.245 62.100 0.071 0.000 0.957 115 T CB 1.670 70.610 68.868 0.119 0.000 0.942 115 T HN 1.030 nan 8.240 nan 0.000 0.439 116 T N 3.568 118.149 114.554 0.046 0.000 2.779 116 T HA 0.426 4.762 4.350 -0.024 0.000 0.296 116 T C 0.060 174.813 174.700 0.089 0.000 0.938 116 T CA -0.458 61.674 62.100 0.055 0.000 1.119 116 T CB 0.552 69.438 68.868 0.030 0.000 0.891 116 T HN 0.629 nan 8.240 nan 0.000 0.526 117 V N 4.536 124.543 119.914 0.153 0.000 2.357 117 V HA 0.348 4.454 4.120 -0.024 0.000 0.284 117 V C 0.349 176.509 176.094 0.110 0.000 1.018 117 V CA -0.711 61.665 62.300 0.127 0.000 0.841 117 V CB 1.613 33.527 31.823 0.152 0.000 0.991 117 V HN 0.935 nan 8.190 nan 0.000 0.437 118 T N 4.749 119.339 114.554 0.061 0.000 2.758 118 T HA 0.461 4.797 4.350 -0.024 0.000 0.285 118 T C -0.150 174.573 174.700 0.038 0.000 0.981 118 T CA -0.270 61.859 62.100 0.049 0.000 0.965 118 T CB 1.375 70.263 68.868 0.034 0.000 0.927 118 T HN 0.327 nan 8.240 nan 0.000 0.448 119 V N 7.026 126.966 119.914 0.042 0.000 2.235 119 V HA 0.280 4.386 4.120 -0.024 0.000 0.266 119 V C -2.371 173.738 176.094 0.026 0.000 1.055 119 V CA -2.020 60.299 62.300 0.031 0.000 0.844 119 V CB 0.510 32.356 31.823 0.038 0.000 1.097 119 V HN 0.657 nan 8.190 nan 0.000 0.453 120 P HA 0.165 nan 4.420 nan 0.000 0.271 120 P C 0.156 177.464 177.300 0.013 0.000 1.226 120 P CA 0.286 63.395 63.100 0.016 0.000 0.765 120 P CB 0.562 32.270 31.700 0.013 0.000 0.835 121 S N 2.035 117.743 115.700 0.014 0.000 2.584 121 S HA 0.824 5.279 4.470 -0.024 0.000 0.273 121 S C 0.385 174.990 174.600 0.008 0.000 1.311 121 S CA -0.142 58.065 58.200 0.011 0.000 1.034 121 S CB 1.108 64.316 63.200 0.012 0.000 0.939 121 S HN 0.705 nan 8.310 nan 0.000 0.513 122 G N 0.000 108.803 108.800 0.006 0.000 5.446 122 G HA2 0.000 3.946 3.960 -0.024 0.000 0.244 122 G HA3 0.000 3.946 3.960 -0.024 0.000 0.244 122 G CA 0.000 45.102 45.100 0.004 0.000 0.502 122 G HN 0.000 nan 8.290 nan 0.000 0.925