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 1voz_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N -2.332 112.221 114.554 -0.001 0.000 2.430 6 T HA 0.297 4.647 4.350 -0.000 0.000 0.149 6 T C 0.984 175.683 174.700 -0.001 0.000 0.772 6 T CA -0.266 61.834 62.100 -0.001 0.000 0.802 6 T CB 0.199 69.066 68.868 -0.001 0.000 2.639 6 T HN -0.063 nan 8.240 nan 0.000 0.360 7 I N 1.694 122.264 120.570 -0.001 0.000 2.703 7 I HA 0.317 4.487 4.170 -0.000 0.000 0.259 7 I C 0.061 176.178 176.117 -0.000 0.000 1.151 7 I CA 0.886 62.185 61.300 -0.001 0.000 1.470 7 I CB -1.324 36.675 38.000 -0.001 0.000 1.112 7 I HN 0.485 nan 8.210 nan 0.000 0.437 8 N N 0.785 119.485 118.700 -0.000 0.000 2.673 8 N HA 0.209 4.949 4.740 -0.000 0.000 0.265 8 N C -0.106 175.404 175.510 -0.000 0.000 1.709 8 N CA -0.058 52.992 53.050 -0.000 0.000 0.792 8 N CB 0.522 39.009 38.487 -0.000 0.000 1.286 8 N HN 0.293 nan 8.380 nan 0.000 0.506 9 Q N -1.177 118.623 119.800 -0.000 0.000 1.720 9 Q HA 0.162 4.502 4.340 -0.000 0.000 0.164 9 Q C 0.016 176.016 176.000 -0.000 0.000 0.781 9 Q CA -0.083 55.720 55.803 -0.000 0.000 0.818 9 Q CB -0.608 28.130 28.738 -0.000 0.000 1.228 9 Q HN 0.165 nan 8.270 nan 0.000 0.376 10 L N 0.479 121.701 121.223 -0.000 0.000 2.450 10 L HA -0.071 4.269 4.340 -0.000 0.000 0.224 10 L C 1.749 178.619 176.870 -0.000 0.000 1.149 10 L CA 0.822 55.661 54.840 -0.000 0.000 0.816 10 L CB -0.270 41.788 42.059 -0.001 0.000 0.932 10 L HN 0.171 nan 8.230 nan 0.000 0.449 11 V N -0.995 118.918 119.914 -0.000 0.000 2.575 11 V HA -0.084 4.036 4.120 -0.000 0.000 0.242 11 V C 2.444 178.537 176.094 -0.000 0.000 1.045 11 V CA 0.789 63.089 62.300 -0.000 0.000 1.065 11 V CB -0.429 31.394 31.823 -0.000 0.000 0.717 11 V HN 0.362 nan 8.190 nan 0.000 0.467 12 R N 1.029 121.529 120.500 -0.000 0.000 2.133 12 R HA -0.262 4.078 4.340 -0.000 0.000 0.245 12 R C 1.817 178.117 176.300 -0.000 0.000 1.137 12 R CA 1.900 58.000 56.100 -0.000 0.000 0.947 12 R CB -0.334 29.966 30.300 -0.000 0.000 0.865 12 R HN 0.329 nan 8.270 nan 0.000 0.437 13 K N -1.247 119.152 120.400 -0.000 0.000 2.402 13 K HA 0.204 4.524 4.320 -0.000 0.000 0.204 13 K C 0.532 177.132 176.600 -0.000 0.000 1.056 13 K CA 0.571 56.858 56.287 -0.000 0.000 1.069 13 K CB 1.442 33.941 32.500 -0.000 0.000 0.888 13 K HN 0.410 nan 8.250 nan 0.000 0.546 14 G N 1.658 110.458 108.800 -0.000 0.000 2.583 14 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.292 14 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.292 14 G C -0.621 174.279 174.900 -0.001 0.000 1.203 14 G CA -0.099 45.001 45.100 -0.000 0.000 0.987 14 G HN 0.150 nan 8.290 nan 0.000 0.554 15 R N 0.896 121.396 120.500 -0.001 0.000 2.629 15 R HA 0.347 4.687 4.340 -0.000 0.000 0.275 15 R C 0.809 177.109 176.300 -0.001 0.000 1.719 15 R CA 0.165 56.264 56.100 -0.001 0.000 1.472 15 R CB 0.639 30.939 30.300 -0.001 0.000 1.237 15 R HN 0.862 nan 8.270 nan 0.000 0.589 16 E N 2.649 122.849 120.200 -0.001 0.000 3.533 16 E HA -0.111 4.239 4.350 -0.000 0.000 0.478 16 E C -0.778 175.822 176.600 -0.001 0.000 0.791 16 E CA 1.014 57.414 56.400 -0.001 0.000 3.034 16 E CB 0.352 30.052 29.700 -0.001 0.000 0.943 16 E HN 0.339 nan 8.360 nan 0.000 0.476 17 K N -0.855 119.544 120.400 -0.002 0.000 4.157 17 K HA 0.003 4.323 4.320 -0.000 0.000 0.802 17 K C -1.238 175.360 176.600 -0.003 0.000 1.043 17 K CA 0.029 56.315 56.287 -0.003 0.000 0.916 17 K CB -0.430 32.069 32.500 -0.003 0.000 2.113 17 K HN 0.273 nan 8.250 nan 0.000 0.336 18 V N 3.496 123.408 119.914 -0.003 0.000 2.902 18 V HA -0.200 3.920 4.120 -0.000 0.000 0.297 18 V C 1.378 177.469 176.094 -0.004 0.000 1.230 18 V CA 0.877 63.174 62.300 -0.004 0.000 1.344 18 V CB -0.200 31.620 31.823 -0.005 0.000 0.889 18 V HN 0.653 nan 8.190 nan 0.000 0.515 19 R N 3.406 123.903 120.500 -0.004 0.000 2.641 19 R HA 0.652 4.992 4.340 -0.000 0.000 0.197 19 R C -0.620 175.676 176.300 -0.006 0.000 1.408 19 R CA -0.925 55.173 56.100 -0.005 0.000 1.040 19 R CB 0.570 30.868 30.300 -0.003 0.000 2.279 19 R HN 0.542 nan 8.270 nan 0.000 0.520 20 K N 0.863 121.261 120.400 -0.004 0.000 2.507 20 K HA 0.326 4.646 4.320 -0.000 0.000 0.251 20 K C -0.785 175.813 176.600 -0.003 0.000 0.943 20 K CA -0.459 55.825 56.287 -0.005 0.000 0.794 20 K CB 2.619 35.115 32.500 -0.006 0.000 1.188 20 K HN 0.272 nan 8.250 nan 0.000 0.428 21 K N 0.302 120.699 120.400 -0.004 0.000 2.727 21 K HA 0.304 4.624 4.320 -0.000 0.000 0.299 21 K C 0.036 176.635 176.600 -0.002 0.000 0.996 21 K CA -0.603 55.683 56.287 -0.002 0.000 1.212 21 K CB 0.593 33.091 32.500 -0.003 0.000 1.529 21 K HN 0.304 nan 8.250 nan 0.000 0.646 22 S N 0.411 116.111 115.700 -0.000 0.000 2.577 22 S HA 0.231 4.701 4.470 -0.000 0.000 0.294 22 S C -0.122 174.474 174.600 -0.007 0.000 1.161 22 S CA -0.492 57.709 58.200 0.001 0.000 1.143 22 S CB 0.287 63.495 63.200 0.013 0.000 0.991 22 S HN 0.445 nan 8.310 nan 0.000 0.475 23 K N 2.528 122.915 120.400 -0.022 0.000 2.267 23 K HA 0.296 4.616 4.320 -0.000 0.000 0.213 23 K C -0.247 176.322 176.600 -0.051 0.000 1.060 23 K CA 0.472 56.740 56.287 -0.031 0.000 0.935 23 K CB 0.290 32.771 32.500 -0.032 0.000 1.096 23 K HN 0.438 nan 8.250 nan 0.000 0.468 24 V N 4.388 124.263 119.914 -0.065 0.000 2.311 24 V HA 0.215 4.335 4.120 -0.000 0.000 0.275 24 V C -2.520 173.509 176.094 -0.109 0.000 1.022 24 V CA -1.581 60.655 62.300 -0.107 0.000 0.830 24 V CB 0.742 32.500 31.823 -0.110 0.000 1.012 24 V HN 0.157 nan 8.190 nan 0.000 0.452 25 P HA 0.261 nan 4.420 nan 0.000 0.268 25 P C 0.452 177.720 177.300 -0.052 0.000 1.282 25 P CA 0.054 63.118 63.100 -0.060 0.000 0.880 25 P CB 0.990 32.698 31.700 0.013 0.000 0.971 26 A N 3.685 126.487 122.820 -0.031 0.000 2.345 26 A HA 0.185 4.505 4.320 -0.000 0.000 0.225 26 A C 0.798 178.371 177.584 -0.018 0.000 1.243 26 A CA -0.198 51.827 52.037 -0.021 0.000 0.875 26 A CB -0.605 18.348 19.000 -0.077 0.000 0.929 26 A HN 0.519 nan 8.150 nan 0.000 0.502 27 L N -0.579 120.629 121.223 -0.025 0.000 3.533 27 L HA -0.198 4.142 4.340 -0.000 0.000 0.477 27 L C -0.149 176.646 176.870 -0.124 0.000 1.306 27 L CA 1.046 55.794 54.840 -0.153 0.000 0.850 27 L CB -2.227 39.690 42.059 -0.237 0.000 1.654 27 L HN 0.644 nan 8.230 nan 0.000 0.863 28 K N 0.355 120.716 120.400 -0.064 0.000 5.728 28 K HA 0.019 4.339 4.320 -0.000 0.000 0.427 28 K C 1.198 177.769 176.600 -0.048 0.000 1.056 28 K CA 0.944 57.208 56.287 -0.038 0.000 1.274 28 K CB -1.687 30.803 32.500 -0.016 0.000 1.831 28 K HN 1.612 nan 8.250 nan 0.000 0.384 29 G N 2.066 110.834 108.800 -0.053 0.000 2.574 29 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.282 29 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.282 29 G C 0.371 175.215 174.900 -0.094 0.000 1.257 29 G CA 0.673 45.736 45.100 -0.062 0.000 0.956 29 G HN 2.125 nan 8.290 nan 0.000 0.560 30 A N -1.108 121.667 122.820 -0.076 0.000 1.949 30 A HA 0.051 4.371 4.320 -0.000 0.000 0.255 30 A C -0.600 176.858 177.584 -0.210 0.000 1.286 30 A CA 1.724 53.714 52.037 -0.078 0.000 0.755 30 A CB -0.951 18.040 19.000 -0.015 0.000 1.161 30 A HN 0.924 nan 8.150 nan 0.000 0.308 31 P HA 0.200 nan 4.420 nan 0.000 0.259 31 P C -0.445 176.352 177.300 -0.838 0.000 1.307 31 P CA 0.936 63.633 63.100 -0.671 0.000 0.768 31 P CB -0.117 31.077 31.700 -0.843 0.000 1.199 32 F N -0.138 119.812 119.950 -0.001 0.000 2.557 32 F HA 0.587 5.114 4.527 -0.000 0.000 0.316 32 F C 0.401 176.186 175.800 -0.025 0.000 1.141 32 F CA -1.116 56.879 58.000 -0.008 0.000 0.922 32 F CB 2.050 41.052 39.000 0.003 0.000 1.194 32 F HN -0.387 nan 8.300 nan 0.000 0.443 33 R N 2.715 123.289 120.500 0.122 0.000 2.868 33 R HA 0.298 4.638 4.340 -0.000 0.000 0.262 33 R C -1.258 175.040 176.300 -0.002 0.000 1.163 33 R CA -0.825 55.298 56.100 0.039 0.000 1.105 33 R CB 1.490 31.773 30.300 -0.027 0.000 1.270 33 R HN 0.920 nan 8.270 nan 0.000 0.437 34 R N 2.292 122.795 120.500 0.005 0.000 2.491 34 R HA 0.491 4.831 4.340 -0.000 0.000 0.283 34 R C -0.028 176.250 176.300 -0.037 0.000 1.072 34 R CA -0.083 56.003 56.100 -0.024 0.000 1.048 34 R CB 1.048 31.353 30.300 0.009 0.000 0.983 34 R HN 0.572 nan 8.270 nan 0.000 0.450 35 G N 1.103 109.870 108.800 -0.056 0.000 3.209 35 G HA2 0.581 4.541 3.960 -0.000 0.000 0.236 35 G HA3 0.581 4.541 3.960 -0.000 0.000 0.236 35 G C -1.204 173.686 174.900 -0.018 0.000 1.329 35 G CA -0.867 44.203 45.100 -0.048 0.000 1.015 35 G HN 0.428 nan 8.290 nan 0.000 0.571 36 V N -0.960 118.958 119.914 0.007 0.000 2.962 36 V HA 0.425 4.545 4.120 -0.000 0.000 0.313 36 V C 0.246 176.408 176.094 0.113 0.000 1.099 36 V CA -0.961 61.379 62.300 0.065 0.000 0.971 36 V CB 1.298 33.154 31.823 0.054 0.000 1.028 36 V HN 1.007 nan 8.190 nan 0.000 0.430 37 C N 2.119 121.510 119.300 0.152 0.000 2.769 37 C HA 0.545 5.005 4.460 -0.000 0.000 0.296 37 C C 1.682 176.723 174.990 0.085 0.000 1.538 37 C CA 1.010 60.077 59.018 0.081 0.000 2.178 37 C CB 1.018 28.768 27.740 0.017 0.000 2.077 37 C HN 1.102 nan 8.230 nan 0.000 0.648 38 T N -0.889 113.624 114.554 -0.069 0.000 3.606 38 T HA 0.201 4.551 4.350 -0.000 0.000 0.215 38 T C -1.042 173.558 174.700 -0.166 0.000 0.899 38 T CA 0.082 62.109 62.100 -0.122 0.000 1.057 38 T CB 0.085 68.957 68.868 0.008 0.000 1.109 38 T HN 0.511 nan 8.240 nan 0.000 0.341 39 V N 2.876 122.743 119.914 -0.078 0.000 2.532 39 V HA 0.407 4.527 4.120 -0.000 0.000 0.294 39 V C -0.148 175.925 176.094 -0.035 0.000 1.036 39 V CA -0.765 61.496 62.300 -0.065 0.000 0.876 39 V CB 1.960 33.760 31.823 -0.039 0.000 1.012 39 V HN 0.343 nan 8.190 nan 0.000 0.432 40 V N 5.012 124.902 119.914 -0.041 0.000 2.743 40 V HA 0.157 4.277 4.120 -0.000 0.000 0.356 40 V C 1.263 177.348 176.094 -0.016 0.000 1.594 40 V CA 0.390 62.681 62.300 -0.014 0.000 1.652 40 V CB -1.123 30.669 31.823 -0.052 0.000 1.389 40 V HN 0.788 nan 8.190 nan 0.000 0.514 41 R N 0.791 121.287 120.500 -0.007 0.000 2.615 41 R HA 0.464 4.804 4.340 -0.000 0.000 0.178 41 R C -0.193 176.117 176.300 0.016 0.000 0.958 41 R CA 0.094 56.193 56.100 -0.002 0.000 1.275 41 R CB 0.725 31.024 30.300 -0.002 0.000 1.207 41 R HN 0.436 nan 8.270 nan 0.000 0.535 42 T N 0.089 114.654 114.554 0.019 0.000 2.942 42 T HA 0.413 4.763 4.350 -0.000 0.000 0.327 42 T C -1.391 173.326 174.700 0.028 0.000 1.360 42 T CA -0.664 61.456 62.100 0.032 0.000 1.055 42 T CB 2.038 70.924 68.868 0.030 0.000 1.261 42 T HN 0.275 nan 8.240 nan 0.000 0.485 43 V N 1.588 121.523 119.914 0.035 0.000 2.962 43 V HA 0.683 4.803 4.120 -0.000 0.000 0.313 43 V C 0.308 176.417 176.094 0.024 0.000 1.099 43 V CA -1.218 61.098 62.300 0.026 0.000 0.971 43 V CB 2.208 34.047 31.823 0.027 0.000 1.028 43 V HN 1.095 nan 8.190 nan 0.000 0.430 44 T N 1.514 116.078 114.554 0.016 0.000 2.727 44 T HA 0.392 4.742 4.350 -0.000 0.000 0.295 44 T C -2.037 172.668 174.700 0.008 0.000 0.915 44 T CA -1.123 60.984 62.100 0.012 0.000 1.066 44 T CB 0.983 69.856 68.868 0.009 0.000 0.891 44 T HN 0.429 nan 8.240 nan 0.000 0.516 45 P HA 0.084 nan 4.420 nan 0.000 0.286 45 P C 0.879 178.176 177.300 -0.005 0.000 1.394 45 P CA -0.259 62.839 63.100 -0.004 0.000 0.763 45 P CB 0.361 32.055 31.700 -0.009 0.000 1.632 46 K N -0.230 120.164 120.400 -0.009 0.000 2.952 46 K HA 0.038 4.358 4.320 -0.000 0.000 0.323 46 K C 1.813 178.410 176.600 -0.004 0.000 1.003 46 K CA 0.140 56.423 56.287 -0.007 0.000 1.156 46 K CB -0.094 32.400 32.500 -0.011 0.000 1.339 46 K HN 0.109 nan 8.250 nan 0.000 0.516 47 K N 0.112 120.509 120.400 -0.004 0.000 2.025 47 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 47 K C -0.747 175.852 176.600 -0.002 0.000 1.049 47 K CA 0.947 57.233 56.287 -0.003 0.000 0.933 47 K CB -0.865 31.633 32.500 -0.003 0.000 0.714 47 K HN 0.410 nan 8.250 nan 0.000 0.438 48 P HA -0.004 nan 4.420 nan 0.000 0.232 48 P C -0.507 176.792 177.300 -0.001 0.000 1.170 48 P CA 0.438 63.536 63.100 -0.002 0.000 0.824 48 P CB 0.008 31.706 31.700 -0.003 0.000 0.896 49 N N 1.277 119.975 118.700 -0.003 0.000 2.670 49 N HA 0.029 4.769 4.740 -0.000 0.000 0.296 49 N C 0.773 176.285 175.510 0.002 0.000 1.216 49 N CA -0.178 52.871 53.050 -0.002 0.000 1.123 49 N CB -0.090 38.392 38.487 -0.009 0.000 1.459 49 N HN 0.038 nan 8.380 nan 0.000 0.509 50 S N 0.844 116.547 115.700 0.004 0.000 2.650 50 S HA 0.158 4.628 4.470 -0.000 0.000 0.219 50 S C 0.871 175.478 174.600 0.011 0.000 0.960 50 S CA -0.475 57.729 58.200 0.007 0.000 0.925 50 S CB 0.018 63.221 63.200 0.006 0.000 0.775 50 S HN 0.564 nan 8.310 nan 0.000 0.525 51 A N 0.865 123.693 122.820 0.013 0.000 2.310 51 A HA 0.567 4.887 4.320 -0.000 0.000 0.260 51 A C -0.164 177.436 177.584 0.027 0.000 1.112 51 A CA -0.256 51.792 52.037 0.020 0.000 0.804 51 A CB 0.188 19.201 19.000 0.022 0.000 1.081 51 A HN 0.534 nan 8.150 nan 0.000 0.499 52 L N 0.114 121.359 121.223 0.037 0.000 2.307 52 L HA 0.589 4.929 4.340 -0.000 0.000 0.284 52 L C -0.168 176.746 176.870 0.074 0.000 1.023 52 L CA -0.470 54.397 54.840 0.045 0.000 0.810 52 L CB 1.404 43.486 42.059 0.037 0.000 1.231 52 L HN 0.634 nan 8.230 nan 0.000 0.423 53 R N 2.189 122.743 120.500 0.090 0.000 2.468 53 R HA 0.289 4.629 4.340 -0.000 0.000 0.302 53 R C -1.141 175.240 176.300 0.134 0.000 1.041 53 R CA -0.884 55.313 56.100 0.162 0.000 0.899 53 R CB 1.045 31.462 30.300 0.194 0.000 1.167 53 R HN 0.285 nan 8.270 nan 0.000 0.483 54 K N 1.768 122.227 120.400 0.098 0.000 2.402 54 K HA 0.319 4.639 4.320 -0.000 0.000 0.285 54 K C -0.387 176.224 176.600 0.017 0.000 1.054 54 K CA -0.081 56.243 56.287 0.062 0.000 1.001 54 K CB 0.643 33.208 32.500 0.108 0.000 0.946 54 K HN 0.163 nan 8.250 nan 0.000 0.473 55 V N 0.807 120.744 119.914 0.038 0.000 3.078 55 V HA 0.867 4.987 4.120 -0.000 0.000 0.311 55 V C -0.849 175.257 176.094 0.021 0.000 1.138 55 V CA -1.207 61.109 62.300 0.027 0.000 1.007 55 V CB 2.182 34.053 31.823 0.081 0.000 1.045 55 V HN 0.785 nan 8.190 nan 0.000 0.432 56 A N 1.714 124.542 122.820 0.014 0.000 2.486 56 A HA 0.786 5.106 4.320 -0.000 0.000 0.300 56 A C -0.734 176.864 177.584 0.023 0.000 1.048 56 A CA -0.788 51.257 52.037 0.013 0.000 0.696 56 A CB 1.730 20.732 19.000 0.003 0.000 1.278 56 A HN 0.599 nan 8.150 nan 0.000 0.405 57 K N 0.185 120.601 120.400 0.027 0.000 2.187 57 K HA 0.509 4.829 4.320 -0.000 0.000 0.247 57 K C -0.225 176.396 176.600 0.035 0.000 1.019 57 K CA 0.033 56.344 56.287 0.039 0.000 0.893 57 K CB 0.927 33.454 32.500 0.044 0.000 1.025 57 K HN 0.508 nan 8.250 nan 0.000 0.500 58 V N 0.980 120.910 119.914 0.027 0.000 2.962 58 V HA 0.483 4.603 4.120 -0.000 0.000 0.313 58 V C -0.662 175.443 176.094 0.018 0.000 1.099 58 V CA -1.051 61.253 62.300 0.006 0.000 0.971 58 V CB 2.091 33.873 31.823 -0.069 0.000 1.028 58 V HN 0.649 nan 8.190 nan 0.000 0.430 59 R N 2.406 122.916 120.500 0.017 0.000 2.473 59 R HA 0.641 4.981 4.340 -0.000 0.000 0.303 59 R C -1.250 175.049 176.300 -0.002 0.000 1.002 59 R CA -0.313 55.797 56.100 0.017 0.000 0.884 59 R CB 0.728 31.036 30.300 0.013 0.000 1.173 59 R HN 0.598 nan 8.270 nan 0.000 0.464 60 L N 1.812 123.040 121.223 0.008 0.000 2.569 60 L HA 0.385 4.725 4.340 -0.000 0.000 0.247 60 L C 1.947 178.828 176.870 0.018 0.000 1.135 60 L CA 0.078 54.915 54.840 -0.004 0.000 0.812 60 L CB 0.786 42.828 42.059 -0.027 0.000 1.431 60 L HN 0.915 nan 8.230 nan 0.000 0.499 61 T N -2.767 111.796 114.554 0.015 0.000 2.720 61 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 61 T C 1.822 176.550 174.700 0.046 0.000 1.037 61 T CA 1.733 63.847 62.100 0.023 0.000 1.144 61 T CB -0.419 68.461 68.868 0.021 0.000 0.864 61 T HN 0.635 nan 8.240 nan 0.000 0.444 62 S N 1.490 117.240 115.700 0.084 0.000 2.335 62 S HA 0.372 4.842 4.470 -0.000 0.000 0.217 62 S C 1.807 176.482 174.600 0.126 0.000 1.032 62 S CA 0.525 58.809 58.200 0.141 0.000 0.985 62 S CB -1.087 62.288 63.200 0.292 0.000 0.896 62 S HN 1.715 nan 8.310 nan 0.000 0.445 63 G N 0.278 109.186 108.800 0.180 0.000 2.756 63 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.151 63 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.151 63 G C -0.646 174.320 174.900 0.109 0.000 1.071 63 G CA -0.700 44.462 45.100 0.104 0.000 0.881 63 G HN 0.364 nan 8.290 nan 0.000 0.517 64 Y N 0.695 120.984 120.300 -0.018 0.000 2.310 64 Y HA 0.411 4.961 4.550 -0.000 0.000 0.326 64 Y C 1.273 177.174 175.900 0.001 0.000 1.151 64 Y CA -0.686 57.411 58.100 -0.004 0.000 1.195 64 Y CB 0.930 39.389 38.460 -0.002 0.000 1.210 64 Y HN 0.312 nan 8.280 nan 0.000 0.483 65 E N 3.334 123.606 120.200 0.119 0.000 1.833 65 E HA 0.215 4.565 4.350 -0.000 0.000 0.258 65 E C -0.644 176.037 176.600 0.136 0.000 1.257 65 E CA -0.109 56.345 56.400 0.090 0.000 1.003 65 E CB -0.151 29.581 29.700 0.054 0.000 1.068 65 E HN 0.426 nan 8.360 nan 0.000 0.422 66 V N -0.164 119.817 119.914 0.112 0.000 3.158 66 V HA 0.720 4.840 4.120 -0.000 0.000 0.311 66 V C -0.042 176.106 176.094 0.090 0.000 1.181 66 V CA -0.834 61.538 62.300 0.120 0.000 1.054 66 V CB 2.334 34.164 31.823 0.013 0.000 1.085 66 V HN 0.371 nan 8.190 nan 0.000 0.446 67 T N -0.638 113.999 114.554 0.138 0.000 2.816 67 T HA 0.941 5.291 4.350 -0.000 0.000 0.299 67 T C -0.601 174.195 174.700 0.161 0.000 1.230 67 T CA -0.237 61.931 62.100 0.112 0.000 1.007 67 T CB 1.706 70.636 68.868 0.104 0.000 1.289 67 T HN 1.897 nan 8.240 nan 0.000 0.508 68 A N 0.910 123.793 122.820 0.105 0.000 2.532 68 A HA 0.604 4.924 4.320 -0.000 0.000 0.296 68 A C -1.499 176.122 177.584 0.062 0.000 1.058 68 A CA -0.822 51.287 52.037 0.120 0.000 0.729 68 A CB 0.702 19.757 19.000 0.091 0.000 1.285 68 A HN 0.821 nan 8.150 nan 0.000 0.396 69 Y N 2.291 122.512 120.300 -0.132 0.000 2.683 69 Y HA 0.433 4.983 4.550 -0.000 0.000 0.340 69 Y C -0.096 175.759 175.900 -0.075 0.000 1.245 69 Y CA 0.154 58.154 58.100 -0.167 0.000 1.485 69 Y CB 0.287 38.521 38.460 -0.377 0.000 1.328 69 Y HN 0.501 nan 8.280 nan 0.000 0.603 70 I N 8.697 128.732 120.570 -0.891 0.000 2.420 70 I HA 0.278 4.448 4.170 -0.000 0.000 0.282 70 I C -2.151 173.330 176.117 -1.059 0.000 1.019 70 I CA -2.128 58.731 61.300 -0.736 0.000 1.130 70 I CB 1.424 39.163 38.000 -0.436 0.000 1.262 70 I HN 0.505 nan 8.210 nan 0.000 0.454 71 P HA 0.299 nan 4.420 nan 0.000 0.275 71 P C 0.131 177.237 177.300 -0.323 0.000 1.270 71 P CA 0.322 63.183 63.100 -0.397 0.000 0.791 71 P CB 0.828 32.471 31.700 -0.094 0.000 1.089 72 G N 0.246 108.953 108.800 -0.155 0.000 2.697 72 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 72 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 72 G C -0.017 174.855 174.900 -0.047 0.000 1.179 72 G CA -0.423 44.603 45.100 -0.124 0.000 0.765 72 G HN 0.535 nan 8.290 nan 0.000 0.649 73 E N 0.396 120.582 120.200 -0.022 0.000 2.496 73 E HA 0.437 4.787 4.350 -0.000 0.000 0.200 73 E C 1.028 177.646 176.600 0.031 0.000 1.016 73 E CA 0.259 56.664 56.400 0.008 0.000 0.962 73 E CB 0.823 30.516 29.700 -0.012 0.000 1.071 73 E HN 2.185 nan 8.360 nan 0.000 0.457 74 G N 2.579 111.424 108.800 0.074 0.000 2.927 74 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.233 74 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.233 74 G C -0.698 174.260 174.900 0.097 0.000 3.757 74 G CA -0.867 44.273 45.100 0.067 0.000 0.546 74 G HN 0.308 nan 8.290 nan 0.000 0.384 75 H N 0.294 119.341 119.070 -0.037 0.000 2.616 75 H HA 0.653 5.209 4.556 -0.000 0.000 0.353 75 H C -0.618 174.693 175.328 -0.029 0.000 1.170 75 H CA -1.177 54.851 56.048 -0.034 0.000 1.212 75 H CB 1.729 31.466 29.762 -0.042 0.000 1.653 75 H HN 0.276 nan 8.280 nan 0.000 0.537 76 N N 3.353 121.993 118.700 -0.099 0.000 2.678 76 N HA 0.253 4.993 4.740 -0.000 0.000 0.231 76 N C -0.898 174.548 175.510 -0.106 0.000 1.038 76 N CA -0.400 52.564 53.050 -0.143 0.000 0.932 76 N CB 1.239 39.693 38.487 -0.055 0.000 1.176 76 N HN 0.477 nan 8.380 nan 0.000 0.511 77 L N 1.270 122.370 121.223 -0.205 0.000 2.381 77 L HA 0.323 4.663 4.340 -0.000 0.000 0.268 77 L C 0.507 177.328 176.870 -0.081 0.000 0.997 77 L CA -0.808 53.991 54.840 -0.067 0.000 0.818 77 L CB 2.458 44.552 42.059 0.058 0.000 1.310 77 L HN 0.531 nan 8.230 nan 0.000 0.416 78 Q N 1.065 120.840 119.800 -0.041 0.000 2.173 78 Q HA 0.212 4.552 4.340 -0.000 0.000 0.186 78 Q C 0.481 176.425 176.000 -0.094 0.000 1.018 78 Q CA -0.551 55.218 55.803 -0.057 0.000 1.064 78 Q CB 0.882 29.603 28.738 -0.028 0.000 1.130 78 Q HN 0.637 nan 8.270 nan 0.000 0.553 79 E N -0.563 119.547 120.200 -0.150 0.000 2.160 79 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 79 E C -0.369 175.874 176.600 -0.596 0.000 0.991 79 E CA 0.900 57.086 56.400 -0.357 0.000 0.810 79 E CB 0.297 29.762 29.700 -0.393 0.000 0.742 79 E HN 0.412 nan 8.360 nan 0.000 0.466 80 H N -1.098 117.976 119.070 0.006 0.000 2.966 80 H HA 0.313 4.869 4.556 -0.000 0.000 0.347 80 H C -0.694 174.642 175.328 0.014 0.000 1.048 80 H CA -0.160 55.893 56.048 0.008 0.000 1.295 80 H CB 1.685 31.451 29.762 0.007 0.000 1.744 80 H HN 0.124 nan 8.280 nan 0.000 0.513 81 S N 1.273 117.056 115.700 0.139 0.000 2.755 81 S HA 0.708 5.178 4.470 -0.000 0.000 0.286 81 S C -1.265 173.375 174.600 0.067 0.000 1.207 81 S CA -0.713 57.542 58.200 0.091 0.000 0.892 81 S CB 1.755 64.999 63.200 0.072 0.000 1.240 81 S HN 0.219 nan 8.310 nan 0.000 0.525 82 V N 0.093 120.046 119.914 0.065 0.000 3.007 82 V HA 1.014 5.134 4.120 -0.000 0.000 0.311 82 V C -0.748 175.341 176.094 -0.007 0.000 1.120 82 V CA -0.431 61.889 62.300 0.034 0.000 0.980 82 V CB 1.476 33.364 31.823 0.109 0.000 1.033 82 V HN 1.166 nan 8.190 nan 0.000 0.429 83 V N 2.998 122.746 119.914 -0.277 0.000 3.279 83 V HA 0.454 4.574 4.120 -0.000 0.000 0.281 83 V C -1.598 173.925 176.094 -0.952 0.000 1.601 83 V CA -0.742 61.253 62.300 -0.508 0.000 1.044 83 V CB 2.263 33.989 31.823 -0.161 0.000 1.205 83 V HN 0.878 nan 8.190 nan 0.000 0.464 84 L N 4.626 125.319 121.223 -0.884 0.000 2.704 84 L HA 0.326 4.666 4.340 -0.000 0.000 0.279 84 L C 0.039 176.781 176.870 -0.213 0.000 1.147 84 L CA 1.122 55.672 54.840 -0.484 0.000 0.994 84 L CB -0.779 41.266 42.059 -0.023 0.000 1.332 84 L HN 0.433 nan 8.230 nan 0.000 0.471 85 I N 5.132 125.594 120.570 -0.180 0.000 2.886 85 I HA 0.304 4.474 4.170 -0.000 0.000 0.299 85 I C 1.201 177.355 176.117 0.061 0.000 1.044 85 I CA -0.211 61.062 61.300 -0.045 0.000 1.310 85 I CB 0.703 38.677 38.000 -0.044 0.000 1.441 85 I HN 0.707 nan 8.210 nan 0.000 0.578 86 R N 1.861 122.428 120.500 0.111 0.000 2.676 86 R HA 0.392 4.732 4.340 -0.000 0.000 0.241 86 R C 0.778 177.167 176.300 0.148 0.000 0.964 86 R CA 0.308 56.494 56.100 0.143 0.000 1.054 86 R CB 0.122 30.497 30.300 0.125 0.000 1.603 86 R HN 0.857 nan 8.270 nan 0.000 0.577 87 G N 0.757 109.690 108.800 0.222 0.000 2.552 87 G HA2 0.130 4.090 3.960 -0.000 0.000 0.265 87 G HA3 0.130 4.090 3.960 -0.000 0.000 0.265 87 G C 0.459 175.446 174.900 0.145 0.000 1.234 87 G CA 0.068 45.346 45.100 0.296 0.000 0.944 87 G HN 1.342 nan 8.290 nan 0.000 0.568 88 G N -1.700 107.097 108.800 -0.005 0.000 2.781 88 G HA2 0.350 4.310 3.960 -0.000 0.000 0.683 88 G HA3 0.350 4.310 3.960 -0.000 0.000 0.683 88 G C -0.432 174.398 174.900 -0.117 0.000 1.390 88 G CA 0.774 45.780 45.100 -0.157 0.000 0.850 88 G HN 1.384 nan 8.290 nan 0.000 0.557 89 R N -1.117 119.295 120.500 -0.146 0.000 2.795 89 R HA 0.792 5.132 4.340 -0.000 0.000 0.275 89 R C -1.085 175.268 176.300 0.089 0.000 0.981 89 R CA -0.725 55.403 56.100 0.047 0.000 0.917 89 R CB 2.146 32.409 30.300 -0.062 0.000 1.202 89 R HN 0.856 nan 8.270 nan 0.000 0.469 90 V N 2.762 122.808 119.914 0.220 0.000 2.841 90 V HA 0.181 4.301 4.120 -0.000 0.000 0.310 90 V C 0.566 176.674 176.094 0.023 0.000 1.090 90 V CA -0.633 61.734 62.300 0.110 0.000 0.930 90 V CB 2.254 34.198 31.823 0.200 0.000 1.014 90 V HN 0.669 nan 8.190 nan 0.000 0.425 91 K N 2.237 122.634 120.400 -0.006 0.000 2.504 91 K HA -0.080 4.240 4.320 -0.000 0.000 0.195 91 K C 1.597 178.182 176.600 -0.025 0.000 1.036 91 K CA 1.177 57.454 56.287 -0.017 0.000 0.984 91 K CB -0.218 32.270 32.500 -0.018 0.000 0.788 91 K HN 0.755 nan 8.250 nan 0.000 0.488 92 D N 0.087 120.462 120.400 -0.041 0.000 2.157 92 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 92 D C -0.187 176.094 176.300 -0.032 0.000 1.004 92 D CA 1.175 55.145 54.000 -0.050 0.000 0.854 92 D CB 0.264 41.009 40.800 -0.091 0.000 0.936 92 D HN 0.195 nan 8.370 nan 0.000 0.446 93 L N -0.354 120.852 121.223 -0.029 0.000 2.513 93 L HA 0.327 4.667 4.340 -0.000 0.000 0.261 93 L C -2.398 174.468 176.870 -0.008 0.000 0.945 93 L CA -1.808 53.024 54.840 -0.014 0.000 0.848 93 L CB 2.609 44.663 42.059 -0.007 0.000 1.334 93 L HN -0.221 nan 8.230 nan 0.000 0.407 94 P HA 0.271 nan 4.420 nan 0.000 0.272 94 P C 0.678 177.985 177.300 0.011 0.000 1.254 94 P CA 0.721 63.822 63.100 0.002 0.000 0.795 94 P CB 0.746 32.448 31.700 0.003 0.000 1.022 95 G N -1.448 107.362 108.800 0.017 0.000 4.655 95 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 95 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 95 G C 0.071 175.001 174.900 0.050 0.000 1.403 95 G CA 0.290 45.410 45.100 0.034 0.000 0.931 95 G HN 0.606 nan 8.290 nan 0.000 0.654 96 V N 1.474 121.416 119.914 0.047 0.000 2.763 96 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 96 V C 1.336 177.449 176.094 0.032 0.000 1.059 96 V CA 1.613 63.955 62.300 0.070 0.000 1.138 96 V CB 1.290 33.140 31.823 0.046 0.000 0.940 96 V HN 0.603 nan 8.190 nan 0.000 0.489 97 R N 1.696 122.222 120.500 0.042 0.000 2.527 97 R HA 0.341 4.681 4.340 -0.000 0.000 0.402 97 R C -1.190 174.853 176.300 -0.429 0.000 0.933 97 R CA -0.127 55.844 56.100 -0.215 0.000 1.171 97 R CB 0.630 30.694 30.300 -0.394 0.000 1.612 97 R HN 0.727 nan 8.270 nan 0.000 0.546 98 Y N -1.473 118.892 120.300 0.108 0.000 2.638 98 Y HA 0.522 5.072 4.550 -0.000 0.000 0.339 98 Y C 0.065 176.099 175.900 0.223 0.000 1.084 98 Y CA -1.253 56.964 58.100 0.195 0.000 1.068 98 Y CB 1.319 39.833 38.460 0.090 0.000 1.294 98 Y HN -0.089 nan 8.280 nan 0.000 0.480 99 H N -0.126 119.090 119.070 0.242 0.000 2.907 99 H HA 0.820 5.376 4.556 -0.000 0.000 0.361 99 H C -1.014 174.401 175.328 0.144 0.000 1.194 99 H CA -0.982 55.200 56.048 0.223 0.000 1.152 99 H CB 1.726 31.614 29.762 0.211 0.000 1.867 99 H HN 0.505 nan 8.280 nan 0.000 0.561 100 I N -0.336 120.362 120.570 0.214 0.000 3.264 100 I HA 0.517 4.687 4.170 -0.000 0.000 0.315 100 I C -1.004 175.148 176.117 0.057 0.000 1.154 100 I CA -1.236 60.110 61.300 0.076 0.000 0.962 100 I CB 2.636 40.619 38.000 -0.028 0.000 1.265 100 I HN 0.128 nan 8.210 nan 0.000 0.463 101 V N 2.468 122.392 119.914 0.017 0.000 2.462 101 V HA 0.386 4.506 4.120 -0.000 0.000 0.288 101 V C -0.019 176.079 176.094 0.007 0.000 1.020 101 V CA -0.745 61.577 62.300 0.036 0.000 0.857 101 V CB 1.430 33.297 31.823 0.073 0.000 1.013 101 V HN 0.643 nan 8.190 nan 0.000 0.431 102 R N 2.157 122.650 120.500 -0.013 0.000 2.873 102 R HA 0.497 4.837 4.340 -0.000 0.000 0.267 102 R C 1.044 177.382 176.300 0.064 0.000 1.009 102 R CA 0.941 57.036 56.100 -0.007 0.000 1.152 102 R CB 0.269 30.543 30.300 -0.042 0.000 1.047 102 R HN 1.005 nan 8.270 nan 0.000 0.470 103 G N -0.610 108.247 108.800 0.094 0.000 2.520 103 G HA2 0.050 4.010 3.960 -0.000 0.000 0.067 103 G HA3 0.050 4.010 3.960 -0.000 0.000 0.067 103 G C -0.334 174.662 174.900 0.160 0.000 0.977 103 G CA -0.258 44.922 45.100 0.134 0.000 1.152 103 G HN 0.383 nan 8.290 nan 0.000 0.479 104 V N 0.010 120.059 119.914 0.225 0.000 5.419 104 V HA 0.568 4.688 4.120 -0.000 0.000 0.270 104 V C 1.176 177.440 176.094 0.283 0.000 1.335 104 V CA 0.875 63.250 62.300 0.125 0.000 0.646 104 V CB -1.147 30.601 31.823 -0.125 0.000 1.265 104 V HN 1.180 nan 8.190 nan 0.000 0.359 105 Y N -1.092 119.215 120.300 0.010 0.000 2.855 105 Y HA -0.267 4.283 4.550 -0.000 0.000 0.414 105 Y C 0.861 176.770 175.900 0.016 0.000 1.503 105 Y CA 0.817 58.924 58.100 0.012 0.000 1.572 105 Y CB -1.263 37.206 38.460 0.014 0.000 1.659 105 Y HN 0.634 nan 8.280 nan 0.000 0.429 106 D N 1.262 121.791 120.400 0.215 0.000 2.538 106 D HA 0.522 5.162 4.640 -0.000 0.000 0.234 106 D C -0.425 175.939 176.300 0.105 0.000 1.191 106 D CA 0.987 55.060 54.000 0.121 0.000 0.828 106 D CB -0.692 40.166 40.800 0.097 0.000 0.981 106 D HN 0.763 nan 8.370 nan 0.000 0.490 107 A N -0.423 122.469 122.820 0.120 0.000 2.469 107 A HA 0.778 5.098 4.320 -0.000 0.000 0.299 107 A C -0.426 177.217 177.584 0.098 0.000 1.098 107 A CA -0.560 51.535 52.037 0.096 0.000 0.737 107 A CB 1.289 20.331 19.000 0.071 0.000 1.312 107 A HN 0.173 nan 8.150 nan 0.000 0.414 108 A N 0.422 123.309 122.820 0.113 0.000 2.524 108 A HA 0.515 4.835 4.320 -0.000 0.000 0.250 108 A C 0.768 178.396 177.584 0.073 0.000 1.078 108 A CA 0.633 52.734 52.037 0.107 0.000 0.761 108 A CB -0.494 18.608 19.000 0.170 0.000 1.012 108 A HN 1.808 nan 8.150 nan 0.000 0.500 109 G N 0.789 109.626 108.800 0.061 0.000 2.462 109 G HA2 0.494 4.454 3.960 -0.000 0.000 0.319 109 G HA3 0.494 4.454 3.960 -0.000 0.000 0.319 109 G C -0.148 174.767 174.900 0.026 0.000 1.171 109 G CA -0.644 44.485 45.100 0.048 0.000 0.920 109 G HN 0.823 nan 8.290 nan 0.000 0.499 110 V N 0.706 120.629 119.914 0.016 0.000 2.694 110 V HA 0.121 4.241 4.120 -0.000 0.000 0.306 110 V C 0.458 176.546 176.094 -0.010 0.000 1.054 110 V CA 0.551 62.840 62.300 -0.018 0.000 1.161 110 V CB 0.326 32.133 31.823 -0.026 0.000 0.916 110 V HN 0.673 nan 8.190 nan 0.000 0.490 111 K N 2.134 122.515 120.400 -0.032 0.000 2.443 111 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 111 K C -1.045 175.531 176.600 -0.039 0.000 0.972 111 K CA -1.056 55.220 56.287 -0.019 0.000 0.833 111 K CB 1.551 34.050 32.500 -0.003 0.000 1.317 111 K HN 0.612 nan 8.250 nan 0.000 0.441 112 D N 1.977 122.363 120.400 -0.023 0.000 3.620 112 D HA -0.155 4.485 4.640 -0.000 0.000 0.237 112 D C -1.003 175.268 176.300 -0.048 0.000 1.111 112 D CA 1.063 55.047 54.000 -0.025 0.000 1.070 112 D CB -0.121 40.665 40.800 -0.023 0.000 0.891 112 D HN 0.332 nan 8.370 nan 0.000 0.412 113 R N 0.933 121.417 120.500 -0.027 0.000 2.739 113 R HA 0.479 4.819 4.340 -0.000 0.000 0.271 113 R C 0.052 176.372 176.300 0.033 0.000 1.010 113 R CA -0.710 55.375 56.100 -0.025 0.000 0.897 113 R CB 1.382 31.645 30.300 -0.062 0.000 1.236 113 R HN 0.000 nan 8.270 nan 0.000 0.466 114 K N 0.732 121.165 120.400 0.056 0.000 3.054 114 K HA 0.361 4.681 4.320 -0.000 0.000 0.203 114 K C -0.046 176.600 176.600 0.077 0.000 1.126 114 K CA -0.088 56.234 56.287 0.059 0.000 1.023 114 K CB 1.219 33.740 32.500 0.036 0.000 0.722 114 K HN 0.367 nan 8.250 nan 0.000 0.441 115 K N -0.737 119.736 120.400 0.123 0.000 2.974 115 K HA 0.323 4.643 4.320 -0.000 0.000 0.295 115 K C -0.306 176.356 176.600 0.102 0.000 1.620 115 K CA -0.609 55.743 56.287 0.109 0.000 1.124 115 K CB 0.267 32.837 32.500 0.117 0.000 3.020 115 K HN -0.083 nan 8.250 nan 0.000 0.895 116 S N 1.663 117.421 115.700 0.097 0.000 2.566 116 S HA 0.066 4.536 4.470 -0.000 0.000 0.280 116 S C 0.436 174.982 174.600 -0.090 0.000 1.343 116 S CA 0.478 58.619 58.200 -0.099 0.000 1.036 116 S CB 0.318 63.288 63.200 -0.384 0.000 0.866 116 S HN 0.299 nan 8.310 nan 0.000 0.526 117 R N 0.185 120.608 120.500 -0.129 0.000 2.518 117 R HA 0.156 4.496 4.340 -0.000 0.000 0.419 117 R C 1.314 177.570 176.300 -0.073 0.000 0.902 117 R CA 0.024 56.095 56.100 -0.047 0.000 1.146 117 R CB 0.112 30.420 30.300 0.012 0.000 1.652 117 R HN 0.575 nan 8.270 nan 0.000 0.555 118 S N 0.653 116.266 115.700 -0.144 0.000 2.387 118 S HA 0.102 4.572 4.470 -0.000 0.000 0.221 118 S C 0.933 175.485 174.600 -0.080 0.000 1.041 118 S CA 0.910 59.054 58.200 -0.094 0.000 0.959 118 S CB 0.437 63.576 63.200 -0.101 0.000 0.843 118 S HN 0.158 nan 8.310 nan 0.000 0.488 119 K N -1.095 119.208 120.400 -0.161 0.000 2.385 119 K HA 0.429 4.749 4.320 -0.000 0.000 0.274 119 K C 0.298 176.919 176.600 0.036 0.000 0.981 119 K CA -0.280 55.968 56.287 -0.066 0.000 1.400 119 K CB -0.283 32.163 32.500 -0.091 0.000 2.019 119 K HN 0.290 nan 8.250 nan 0.000 0.855 120 Y N -0.628 119.689 120.300 0.029 0.000 2.800 120 Y HA -0.411 4.139 4.550 -0.000 0.000 0.472 120 Y C 0.974 176.889 175.900 0.025 0.000 1.131 120 Y CA 0.762 58.876 58.100 0.023 0.000 2.768 120 Y CB -1.273 37.201 38.460 0.022 0.000 1.151 120 Y HN 0.759 nan 8.280 nan 0.000 0.615 121 G N 0.396 109.341 108.800 0.241 0.000 3.181 121 G HA2 0.344 4.304 3.960 -0.000 0.000 0.230 121 G HA3 0.344 4.304 3.960 -0.000 0.000 0.230 121 G C -0.659 174.302 174.900 0.102 0.000 2.154 121 G CA 0.138 45.318 45.100 0.134 0.000 1.020 121 G HN 0.837 nan 8.290 nan 0.000 0.494 122 T N -2.749 111.868 114.554 0.104 0.000 2.724 122 T HA 0.811 5.161 4.350 -0.000 0.000 0.274 122 T C 0.629 175.360 174.700 0.051 0.000 0.984 122 T CA -0.316 61.829 62.100 0.074 0.000 1.024 122 T CB 2.741 71.661 68.868 0.086 0.000 1.320 122 T HN 0.091 nan 8.240 nan 0.000 0.555 123 K N -0.684 119.739 120.400 0.038 0.000 2.868 123 K HA 0.397 4.717 4.320 -0.000 0.000 0.217 123 K C -0.506 176.107 176.600 0.022 0.000 1.712 123 K CA -0.341 55.961 56.287 0.025 0.000 1.134 123 K CB 0.380 32.890 32.500 0.017 0.000 2.040 123 K HN 0.368 nan 8.250 nan 0.000 0.487 124 K N 2.115 122.527 120.400 0.021 0.000 2.464 124 K HA 0.324 4.644 4.320 -0.000 0.000 0.253 124 K C -2.761 173.851 176.600 0.020 0.000 0.933 124 K CA -2.125 54.172 56.287 0.018 0.000 0.801 124 K CB 1.401 33.908 32.500 0.012 0.000 1.271 124 K HN -0.030 nan 8.250 nan 0.000 0.430 125 P HA 0.185 nan 4.420 nan 0.000 0.274 125 P C -1.251 176.058 177.300 0.014 0.000 1.231 125 P CA -0.383 62.728 63.100 0.019 0.000 0.790 125 P CB 0.497 32.208 31.700 0.020 0.000 0.951 126 K N 0.794 121.202 120.400 0.013 0.000 2.222 126 K HA 0.170 4.490 4.320 -0.000 0.000 0.243 126 K C 0.184 176.790 176.600 0.009 0.000 1.160 126 K CA -0.392 55.901 56.287 0.010 0.000 1.090 126 K CB -0.183 32.322 32.500 0.009 0.000 1.694 126 K HN 0.470 nan 8.250 nan 0.000 0.361 127 E N 1.432 121.637 120.200 0.008 0.000 2.723 127 E HA 0.265 4.615 4.350 -0.000 0.000 0.219 127 E C -0.410 176.193 176.600 0.006 0.000 1.060 127 E CA -0.732 55.672 56.400 0.007 0.000 1.291 127 E CB 0.725 30.430 29.700 0.008 0.000 1.265 127 E HN 0.500 nan 8.360 nan 0.000 0.438 128 A N 0.000 122.823 122.820 0.005 0.000 2.254 128 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 128 A CA 0.000 52.039 52.037 0.004 0.000 0.836 128 A CB 0.000 19.002 19.000 0.004 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486