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 1swf_1_C DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESXXXXXXS RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKPSAASGGG S 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.572 177.584 -0.020 0.000 1.274 13 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 13 A CB 0.000 18.933 19.000 -0.111 0.000 0.831 14 E N 1.251 121.439 120.200 -0.020 0.000 2.708 14 E HA 0.287 4.639 4.350 0.004 0.000 0.260 14 E C 0.744 177.363 176.600 0.033 0.000 0.937 14 E CA 0.468 56.869 56.400 0.001 0.000 0.953 14 E CB 0.508 30.201 29.700 -0.012 0.000 0.915 14 E HN 1.332 nan 8.360 nan 0.000 0.487 15 A N 3.540 126.395 122.820 0.059 0.000 2.483 15 A HA 0.509 4.832 4.320 0.004 0.000 0.238 15 A C 0.649 178.280 177.584 0.078 0.000 1.070 15 A CA 0.626 52.732 52.037 0.115 0.000 0.770 15 A CB 0.131 19.197 19.000 0.111 0.000 1.008 15 A HN 0.950 nan 8.150 nan 0.000 0.497 16 G N 0.076 108.925 108.800 0.082 0.000 2.362 16 G HA2 0.132 4.094 3.960 0.004 0.000 0.656 16 G HA3 0.132 4.094 3.960 0.004 0.000 0.656 16 G C 0.081 174.879 174.900 -0.169 0.000 1.376 16 G CA -0.281 44.751 45.100 -0.113 0.000 0.971 16 G HN 0.720 nan 8.290 nan 0.000 0.636 17 I N 0.349 120.721 120.570 -0.329 0.000 2.703 17 I HA 0.044 4.217 4.170 0.004 0.000 0.259 17 I C 1.694 177.880 176.117 0.114 0.000 1.151 17 I CA 0.733 61.912 61.300 -0.201 0.000 1.470 17 I CB -0.155 37.483 38.000 -0.603 0.000 1.112 17 I HN 0.517 nan 8.210 nan 0.000 0.437 18 T N 2.066 116.609 114.554 -0.018 0.000 2.905 18 T HA 0.379 4.731 4.350 0.004 0.000 0.299 18 T C 0.333 175.084 174.700 0.085 0.000 1.024 18 T CA 0.841 62.959 62.100 0.029 0.000 1.151 18 T CB 0.460 69.315 68.868 -0.021 0.000 0.987 18 T HN 0.651 nan 8.240 nan 0.000 0.535 19 G N 2.441 111.304 108.800 0.106 0.000 2.350 19 G HA2 0.346 4.308 3.960 0.004 0.000 0.276 19 G HA3 0.346 4.308 3.960 0.004 0.000 0.276 19 G C -1.099 173.778 174.900 -0.040 0.000 1.313 19 G CA -0.905 44.172 45.100 -0.038 0.000 0.903 19 G HN 0.660 nan 8.290 nan 0.000 0.490 20 T N 0.567 114.964 114.554 -0.260 0.000 2.779 20 T HA 0.620 4.973 4.350 0.004 0.000 0.280 20 T C -1.324 173.107 174.700 -0.448 0.000 0.987 20 T CA 0.119 62.085 62.100 -0.223 0.000 0.966 20 T CB 1.057 69.838 68.868 -0.146 0.000 0.933 20 T HN 0.456 nan 8.240 nan 0.000 0.442 21 W N 3.056 124.068 121.300 -0.480 0.000 2.819 21 W HA 0.620 5.283 4.660 0.004 0.000 0.337 21 W C -0.924 175.404 176.519 -0.318 0.000 1.077 21 W CA -1.011 55.998 57.345 -0.561 0.000 1.226 21 W CB 1.230 29.945 29.460 -1.242 0.000 1.419 21 W HN 0.714 nan 8.180 nan 0.000 0.502 22 Y N 0.705 121.064 120.300 0.097 0.000 2.576 22 Y HA 0.686 5.238 4.550 0.004 0.000 0.346 22 Y C -0.358 175.667 175.900 0.209 0.000 1.018 22 Y CA -1.742 56.446 58.100 0.147 0.000 1.050 22 Y CB 0.787 39.261 38.460 0.024 0.000 1.280 22 Y HN 0.464 nan 8.280 nan 0.000 0.474 23 N N 0.845 119.660 118.700 0.191 0.000 2.518 23 N HA 0.136 4.878 4.740 0.004 0.000 0.284 23 N C 0.810 176.394 175.510 0.124 0.000 1.230 23 N CA -0.428 52.570 53.050 -0.087 0.000 0.941 23 N CB 0.624 38.859 38.487 -0.421 0.000 1.219 23 N HN 0.921 nan 8.380 nan 0.000 0.560 24 Q N -0.276 119.558 119.800 0.056 0.000 2.133 24 Q HA -0.177 4.165 4.340 0.004 0.000 0.208 24 Q C 1.166 177.218 176.000 0.087 0.000 0.991 24 Q CA 1.680 57.533 55.803 0.083 0.000 0.867 24 Q CB -0.586 28.181 28.738 0.048 0.000 0.911 24 Q HN 0.666 nan 8.270 nan 0.000 0.417 25 L N -0.486 120.784 121.223 0.078 0.000 2.592 25 L HA 0.253 4.595 4.340 0.004 0.000 0.227 25 L C 1.164 178.088 176.870 0.089 0.000 1.127 25 L CA 0.464 55.350 54.840 0.077 0.000 0.884 25 L CB 0.370 42.474 42.059 0.075 0.000 1.065 25 L HN 0.585 nan 8.230 nan 0.000 0.457 26 G N -1.210 107.657 108.800 0.112 0.000 2.192 26 G HA2 -0.217 3.746 3.960 0.004 0.000 0.193 26 G HA3 -0.217 3.746 3.960 0.004 0.000 0.193 26 G C 0.240 175.211 174.900 0.117 0.000 0.999 26 G CA -0.068 45.091 45.100 0.098 0.000 0.659 26 G HN 0.204 nan 8.290 nan 0.000 0.503 27 S N 0.624 116.424 115.700 0.166 0.000 2.584 27 S HA 0.712 5.184 4.470 0.004 0.000 0.273 27 S C 0.194 174.866 174.600 0.119 0.000 1.311 27 S CA 0.404 58.695 58.200 0.152 0.000 1.034 27 S CB 1.644 65.028 63.200 0.306 0.000 0.939 27 S HN 0.432 nan 8.310 nan 0.000 0.513 28 T N 3.148 117.668 114.554 -0.057 0.000 2.912 28 T HA 0.674 5.026 4.350 0.004 0.000 0.299 28 T C -1.100 173.485 174.700 -0.191 0.000 1.052 28 T CA -0.549 61.517 62.100 -0.058 0.000 0.996 28 T CB 0.742 69.602 68.868 -0.014 0.000 1.070 28 T HN 0.503 nan 8.240 nan 0.000 0.465 29 F N 0.587 120.416 119.950 -0.201 0.000 2.601 29 F HA 0.863 5.392 4.527 0.004 0.000 0.309 29 F C -1.632 174.117 175.800 -0.085 0.000 1.089 29 F CA -1.581 56.274 58.000 -0.242 0.000 0.940 29 F CB 0.813 39.582 39.000 -0.384 0.000 1.273 29 F HN 0.363 nan 8.300 nan 0.000 0.450 30 I N 3.647 124.292 120.570 0.126 0.000 2.404 30 I HA 0.668 4.840 4.170 0.004 0.000 0.293 30 I C -0.933 175.244 176.117 0.101 0.000 0.992 30 I CA -1.199 60.151 61.300 0.083 0.000 1.149 30 I CB 1.822 39.838 38.000 0.027 0.000 1.315 30 I HN 0.672 nan 8.210 nan 0.000 0.446 31 V N 4.930 124.903 119.914 0.098 0.000 2.925 31 V HA 0.574 4.696 4.120 0.004 0.000 0.311 31 V C -0.619 175.470 176.094 -0.008 0.000 1.104 31 V CA -0.063 62.242 62.300 0.008 0.000 0.954 31 V CB 2.693 34.479 31.823 -0.062 0.000 1.022 31 V HN 0.781 nan 8.190 nan 0.000 0.427 32 T N 5.476 120.005 114.554 -0.041 0.000 2.786 32 T HA 0.737 5.089 4.350 0.004 0.000 0.283 32 T C -0.175 174.493 174.700 -0.053 0.000 0.992 32 T CA 0.092 62.170 62.100 -0.036 0.000 0.954 32 T CB 1.333 70.189 68.868 -0.020 0.000 0.934 32 T HN 1.088 nan 8.240 nan 0.000 0.440 33 A N 2.715 125.494 122.820 -0.068 0.000 2.310 33 A HA 0.812 5.134 4.320 0.004 0.000 0.299 33 A C 0.683 178.303 177.584 0.059 0.000 1.147 33 A CA -0.579 51.421 52.037 -0.063 0.000 0.818 33 A CB 0.525 19.358 19.000 -0.278 0.000 1.096 33 A HN 0.916 nan 8.150 nan 0.000 0.495 34 G N -0.667 108.236 108.800 0.172 0.000 2.437 34 G HA2 0.516 4.478 3.960 0.004 0.000 0.319 34 G HA3 0.516 4.478 3.960 0.004 0.000 0.319 34 G C 0.845 175.843 174.900 0.163 0.000 1.158 34 G CA 0.096 45.271 45.100 0.125 0.000 0.899 34 G HN 1.313 nan 8.290 nan 0.000 0.502 35 A N 0.076 122.947 122.820 0.085 0.000 2.121 35 A HA 0.004 4.326 4.320 0.004 0.000 0.218 35 A C 1.806 179.392 177.584 0.004 0.000 1.154 35 A CA 1.866 53.942 52.037 0.065 0.000 0.679 35 A CB -0.156 18.865 19.000 0.036 0.000 0.795 35 A HN 0.707 nan 8.150 nan 0.000 0.458 36 D N -2.709 117.679 120.400 -0.021 0.000 2.346 36 D HA 0.226 4.869 4.640 0.004 0.000 0.206 36 D C 1.178 177.371 176.300 -0.178 0.000 1.001 36 D CA 1.229 55.183 54.000 -0.076 0.000 0.871 36 D CB -0.023 40.754 40.800 -0.039 0.000 0.943 36 D HN 0.663 nan 8.370 nan 0.000 0.518 37 G N 0.282 108.945 108.800 -0.229 0.000 2.273 37 G HA2 0.039 4.002 3.960 0.004 0.000 0.162 37 G HA3 0.039 4.002 3.960 0.004 0.000 0.162 37 G C 0.389 175.278 174.900 -0.017 0.000 1.006 37 G CA 0.074 44.891 45.100 -0.471 0.000 0.704 37 G HN 0.667 nan 8.290 nan 0.000 0.487 38 A N 0.186 123.059 122.820 0.088 0.000 2.371 38 A HA 0.764 5.086 4.320 0.004 0.000 0.257 38 A C -0.448 177.234 177.584 0.164 0.000 1.089 38 A CA 0.283 52.385 52.037 0.107 0.000 0.794 38 A CB 0.833 19.864 19.000 0.053 0.000 1.029 38 A HN 0.914 nan 8.150 nan 0.000 0.488 39 L N 1.490 122.765 121.223 0.086 0.000 2.406 39 L HA 0.671 5.013 4.340 0.004 0.000 0.272 39 L C 0.139 176.982 176.870 -0.045 0.000 0.980 39 L CA 0.345 55.185 54.840 -0.001 0.000 0.831 39 L CB 1.817 43.864 42.059 -0.020 0.000 1.253 39 L HN 0.941 nan 8.230 nan 0.000 0.406 40 T N 1.124 115.636 114.554 -0.070 0.000 2.956 40 T HA 0.942 5.294 4.350 0.004 0.000 0.312 40 T C -0.499 174.147 174.700 -0.090 0.000 1.151 40 T CA 0.160 62.215 62.100 -0.075 0.000 1.024 40 T CB 1.869 70.714 68.868 -0.038 0.000 1.140 40 T HN 0.899 nan 8.240 nan 0.000 0.473 41 G N 1.448 110.188 108.800 -0.099 0.000 2.494 41 G HA2 0.686 4.648 3.960 0.004 0.000 0.308 41 G HA3 0.686 4.648 3.960 0.004 0.000 0.308 41 G C -0.874 174.001 174.900 -0.042 0.000 1.263 41 G CA -0.103 44.953 45.100 -0.073 0.000 0.840 41 G HN 1.386 nan 8.290 nan 0.000 0.479 42 T N -2.602 111.955 114.554 0.005 0.000 2.886 42 T HA 0.639 4.991 4.350 0.004 0.000 0.292 42 T C -1.678 173.107 174.700 0.142 0.000 1.012 42 T CA -0.532 61.605 62.100 0.063 0.000 0.982 42 T CB 2.120 71.018 68.868 0.050 0.000 1.018 42 T HN 0.733 nan 8.240 nan 0.000 0.451 43 Y N 1.226 121.572 120.300 0.077 0.000 2.335 43 Y HA 0.572 5.124 4.550 0.004 0.000 0.338 43 Y C 0.005 176.077 175.900 0.286 0.000 0.977 43 Y CA -0.788 57.414 58.100 0.171 0.000 1.114 43 Y CB 1.550 40.072 38.460 0.103 0.000 1.182 43 Y HN 0.883 nan 8.280 nan 0.000 0.463 44 E N 3.568 123.813 120.200 0.074 0.000 2.158 44 E HA 0.395 4.747 4.350 0.004 0.000 0.271 44 E C -0.725 175.988 176.600 0.189 0.000 0.911 44 E CA -0.495 56.016 56.400 0.185 0.000 0.767 44 E CB 1.130 30.882 29.700 0.087 0.000 1.120 44 E HN 0.757 nan 8.360 nan 0.000 0.405 53 R N 0.879 121.286 120.500 -0.154 0.000 2.349 53 R HA 0.680 5.023 4.340 0.004 0.000 0.299 53 R C -1.445 174.673 176.300 -0.302 0.000 1.027 53 R CA -0.236 55.835 56.100 -0.050 0.000 0.958 53 R CB 0.722 31.021 30.300 -0.001 0.000 1.047 53 R HN 0.379 nan 8.270 nan 0.000 0.468 54 Y N -0.159 120.234 120.300 0.155 0.000 2.576 54 Y HA 0.288 4.840 4.550 0.003 0.000 0.346 54 Y C 0.118 176.013 175.900 -0.007 0.000 1.018 54 Y CA -1.149 56.981 58.100 0.050 0.000 1.050 54 Y CB 1.251 39.700 38.460 -0.018 0.000 1.280 54 Y HN 0.154 nan 8.280 nan 0.000 0.474 55 V N 4.062 124.036 119.914 0.100 0.000 2.572 55 V HA 0.213 4.335 4.120 0.004 0.000 0.291 55 V C -0.202 175.875 176.094 -0.028 0.000 1.039 55 V CA -0.233 62.077 62.300 0.018 0.000 1.055 55 V CB 0.337 32.156 31.823 -0.007 0.000 0.969 55 V HN 0.574 nan 8.190 nan 0.000 0.482 56 L N 3.573 124.765 121.223 -0.052 0.000 2.333 56 L HA 1.015 5.358 4.340 0.004 0.000 0.269 56 L C -0.369 176.452 176.870 -0.080 0.000 1.010 56 L CA -0.061 54.724 54.840 -0.092 0.000 0.818 56 L CB 2.324 44.250 42.059 -0.221 0.000 1.306 56 L HN 0.528 nan 8.230 nan 0.000 0.430 57 T N 0.703 115.244 114.554 -0.022 0.000 2.982 57 T HA 0.865 5.217 4.350 0.004 0.000 0.321 57 T C -0.570 174.170 174.700 0.067 0.000 1.229 57 T CA 0.113 62.210 62.100 -0.005 0.000 1.044 57 T CB 1.353 70.218 68.868 -0.005 0.000 1.184 57 T HN 1.346 nan 8.240 nan 0.000 0.477 58 G N 2.617 111.453 108.800 0.061 0.000 2.561 58 G HA2 0.715 4.677 3.960 0.004 0.000 0.310 58 G HA3 0.715 4.677 3.960 0.004 0.000 0.310 58 G C -2.079 172.885 174.900 0.108 0.000 1.292 58 G CA -0.749 44.423 45.100 0.120 0.000 0.811 58 G HN 0.683 nan 8.290 nan 0.000 0.482 59 R N -1.138 119.448 120.500 0.143 0.000 2.740 59 R HA 0.613 4.955 4.340 0.004 0.000 0.273 59 R C -1.666 174.768 176.300 0.224 0.000 0.998 59 R CA -0.672 55.512 56.100 0.141 0.000 0.900 59 R CB 1.705 32.044 30.300 0.065 0.000 1.223 59 R HN 0.909 nan 8.270 nan 0.000 0.466 60 Y N -2.138 118.172 120.300 0.018 0.000 2.588 60 Y HA 0.437 4.989 4.550 0.004 0.000 0.343 60 Y C -0.834 175.074 175.900 0.014 0.000 1.065 60 Y CA -1.605 56.507 58.100 0.020 0.000 1.038 60 Y CB 1.109 39.569 38.460 -0.001 0.000 1.297 60 Y HN 0.426 nan 8.280 nan 0.000 0.467 61 D N 1.619 121.999 120.400 -0.034 0.000 2.359 61 D HA 0.121 4.763 4.640 0.004 0.000 0.250 61 D C 0.522 176.694 176.300 -0.213 0.000 1.264 61 D CA 0.424 54.356 54.000 -0.113 0.000 0.911 61 D CB 0.705 41.520 40.800 0.025 0.000 1.056 61 D HN 0.673 nan 8.370 nan 0.000 0.499 62 S N 2.228 117.653 115.700 -0.458 0.000 2.701 62 S HA 0.303 4.776 4.470 0.004 0.000 0.220 62 S C 0.745 175.293 174.600 -0.086 0.000 0.954 62 S CA -0.221 57.758 58.200 -0.369 0.000 0.936 62 S CB 0.261 63.165 63.200 -0.494 0.000 0.777 62 S HN 0.459 nan 8.310 nan 0.000 0.518 63 A N 2.181 124.973 122.820 -0.047 0.000 3.474 63 A HA 0.534 4.857 4.320 0.004 0.000 0.251 63 A C -2.568 175.029 177.584 0.022 0.000 1.062 63 A CA -1.026 51.010 52.037 -0.002 0.000 0.945 63 A CB 0.424 19.414 19.000 -0.017 0.000 1.296 63 A HN 0.405 nan 8.150 nan 0.000 0.592 64 P HA 0.502 nan 4.420 nan 0.000 0.279 64 P C 0.385 177.721 177.300 0.060 0.000 1.282 64 P CA -0.111 63.029 63.100 0.067 0.000 0.788 64 P CB 0.781 32.547 31.700 0.111 0.000 1.139 65 A N 0.482 123.338 122.820 0.059 0.000 2.531 65 A HA 0.240 4.562 4.320 0.004 0.000 0.236 65 A C 1.178 178.798 177.584 0.060 0.000 1.062 65 A CA 0.624 52.692 52.037 0.052 0.000 0.760 65 A CB -0.780 18.249 19.000 0.049 0.000 0.995 65 A HN 0.635 nan 8.150 nan 0.000 0.501 66 T N -1.396 113.188 114.554 0.050 0.000 3.134 66 T HA 0.120 4.473 4.350 0.004 0.000 0.260 66 T C 0.479 175.206 174.700 0.044 0.000 1.027 66 T CA 0.497 62.628 62.100 0.052 0.000 0.913 66 T CB -0.070 68.825 68.868 0.045 0.000 1.046 66 T HN 0.735 nan 8.240 nan 0.000 0.553 67 D N 1.125 121.550 120.400 0.041 0.000 2.349 67 D HA 0.214 4.856 4.640 0.004 0.000 0.224 67 D C 1.660 177.982 176.300 0.036 0.000 1.029 67 D CA 0.635 54.655 54.000 0.035 0.000 0.879 67 D CB -0.545 40.273 40.800 0.031 0.000 0.906 67 D HN 0.534 nan 8.370 nan 0.000 0.528 68 G N -0.423 108.403 108.800 0.043 0.000 2.284 68 G HA2 -0.250 3.712 3.960 0.004 0.000 0.216 68 G HA3 -0.250 3.712 3.960 0.004 0.000 0.216 68 G C 0.445 175.373 174.900 0.045 0.000 1.009 68 G CA 0.065 45.189 45.100 0.040 0.000 0.625 68 G HN 0.408 nan 8.290 nan 0.000 0.501 69 S N 1.310 117.040 115.700 0.049 0.000 2.558 69 S HA 0.461 4.933 4.470 0.004 0.000 0.287 69 S C 1.191 175.837 174.600 0.076 0.000 1.321 69 S CA 0.342 58.575 58.200 0.056 0.000 1.048 69 S CB 1.041 64.275 63.200 0.056 0.000 0.844 69 S HN 1.327 nan 8.310 nan 0.000 0.512 70 G N 0.972 109.820 108.800 0.081 0.000 2.588 70 G HA2 0.430 4.393 3.960 0.004 0.000 0.281 70 G HA3 0.430 4.393 3.960 0.004 0.000 0.281 70 G C -0.621 174.373 174.900 0.156 0.000 1.236 70 G CA -0.609 44.561 45.100 0.116 0.000 0.969 70 G HN 0.596 nan 8.290 nan 0.000 0.504 71 T N 0.904 115.597 114.554 0.231 0.000 2.753 71 T HA 0.538 4.890 4.350 0.004 0.000 0.297 71 T C 0.593 175.424 174.700 0.219 0.000 0.981 71 T CA -0.022 62.222 62.100 0.240 0.000 0.956 71 T CB 0.956 70.013 68.868 0.314 0.000 0.936 71 T HN 0.803 nan 8.240 nan 0.000 0.463 72 A N 4.215 127.134 122.820 0.166 0.000 2.511 72 A HA 0.583 4.906 4.320 0.004 0.000 0.242 72 A C -0.134 177.555 177.584 0.176 0.000 1.069 72 A CA -0.143 51.981 52.037 0.145 0.000 0.763 72 A CB -0.421 18.639 19.000 0.100 0.000 1.001 72 A HN 0.787 nan 8.150 nan 0.000 0.498 73 L N -0.317 121.011 121.223 0.174 0.000 2.600 73 L HA 1.010 5.352 4.340 0.004 0.000 0.257 73 L C -0.075 176.896 176.870 0.168 0.000 1.048 73 L CA -0.204 54.759 54.840 0.205 0.000 0.869 73 L CB 1.203 43.409 42.059 0.244 0.000 1.482 73 L HN 0.999 nan 8.230 nan 0.000 0.408 74 G N -1.114 107.801 108.800 0.192 0.000 2.718 74 G HA2 0.697 4.659 3.960 0.004 0.000 0.295 74 G HA3 0.697 4.659 3.960 0.004 0.000 0.295 74 G C -2.394 172.658 174.900 0.253 0.000 1.421 74 G CA -0.346 44.830 45.100 0.127 0.000 0.902 74 G HN 1.298 nan 8.290 nan 0.000 0.501 75 W N -0.106 121.215 121.300 0.036 0.000 3.074 75 W HA 0.800 5.462 4.660 0.003 0.000 0.332 75 W C -1.202 175.374 176.519 0.095 0.000 1.253 75 W CA -1.291 56.040 57.345 -0.024 0.000 1.180 75 W CB 1.050 30.384 29.460 -0.211 0.000 1.445 75 W HN 0.592 nan 8.180 nan 0.000 0.573 76 T N 1.986 116.685 114.554 0.241 0.000 2.861 76 T HA 0.640 4.992 4.350 0.004 0.000 0.287 76 T C -1.488 173.260 174.700 0.080 0.000 1.003 76 T CA -0.634 61.530 62.100 0.107 0.000 0.977 76 T CB 1.816 70.690 68.868 0.009 0.000 0.996 76 T HN 0.455 nan 8.240 nan 0.000 0.448 77 V N 2.077 121.952 119.914 -0.064 0.000 2.577 77 V HA 0.774 4.896 4.120 0.004 0.000 0.303 77 V C -0.181 175.524 176.094 -0.649 0.000 1.042 77 V CA -0.962 61.110 62.300 -0.380 0.000 0.872 77 V CB 1.716 33.133 31.823 -0.677 0.000 0.998 77 V HN 1.110 nan 8.190 nan 0.000 0.423 78 A N 3.692 126.201 122.820 -0.519 0.000 2.290 78 A HA 0.629 4.951 4.320 0.004 0.000 0.310 78 A C -0.643 176.604 177.584 -0.562 0.000 1.202 78 A CA -0.471 51.298 52.037 -0.446 0.000 0.837 78 A CB 0.368 19.263 19.000 -0.175 0.000 1.139 78 A HN 0.942 nan 8.150 nan 0.000 0.509 79 W N 2.403 123.594 121.300 -0.182 0.000 2.136 79 W HA 0.333 4.994 4.660 0.003 0.000 0.436 79 W C 0.731 177.204 176.519 -0.076 0.000 0.624 79 W CA -0.065 57.074 57.345 -0.343 0.000 2.276 79 W CB 0.170 29.406 29.460 -0.373 0.000 1.277 79 W HN 0.593 nan 8.180 nan 0.000 0.595 80 K N 2.861 123.387 120.400 0.210 0.000 2.463 80 K HA 0.195 4.517 4.320 0.004 0.000 0.255 80 K C -0.391 176.362 176.600 0.256 0.000 0.942 80 K CA -0.453 55.960 56.287 0.209 0.000 0.814 80 K CB 0.681 33.222 32.500 0.068 0.000 1.122 80 K HN 0.143 nan 8.250 nan 0.000 0.425 81 N N 1.969 120.779 118.700 0.183 0.000 3.294 81 N HA 0.177 4.919 4.740 0.004 0.000 0.355 81 N C 0.249 175.631 175.510 -0.214 0.000 1.497 81 N CA -0.624 52.386 53.050 -0.067 0.000 0.707 81 N CB -0.287 38.025 38.487 -0.293 0.000 1.732 81 N HN 0.461 nan 8.380 nan 0.000 0.640 82 N N -1.016 117.398 118.700 -0.476 0.000 2.258 82 N HA -0.147 4.595 4.740 0.004 0.000 0.187 82 N C 0.197 175.240 175.510 -0.778 0.000 1.012 82 N CA 1.749 54.333 53.050 -0.776 0.000 0.870 82 N CB -0.492 37.242 38.487 -1.254 0.000 0.977 82 N HN 0.533 nan 8.380 nan 0.000 0.434 83 Y N -0.888 119.408 120.300 -0.006 0.000 2.432 83 Y HA 0.372 4.924 4.550 0.003 0.000 0.252 83 Y C 0.314 176.235 175.900 0.034 0.000 1.097 83 Y CA -0.783 57.322 58.100 0.008 0.000 1.250 83 Y CB 0.349 38.805 38.460 -0.007 0.000 1.245 83 Y HN 0.005 nan 8.280 nan 0.000 0.522 84 R N -0.085 120.501 120.500 0.143 0.000 2.774 84 R HA 0.613 4.955 4.340 0.004 0.000 0.272 84 R C -1.653 174.718 176.300 0.120 0.000 1.000 84 R CA -0.828 55.360 56.100 0.147 0.000 0.906 84 R CB 1.110 31.534 30.300 0.207 0.000 1.227 84 R HN -0.119 nan 8.270 nan 0.000 0.468 85 N N 0.651 119.363 118.700 0.020 0.000 2.454 85 N HA 0.447 5.189 4.740 0.004 0.000 0.291 85 N C -1.255 174.119 175.510 -0.226 0.000 1.079 85 N CA -0.351 52.642 53.050 -0.095 0.000 0.893 85 N CB 2.319 40.671 38.487 -0.224 0.000 1.512 85 N HN 0.793 nan 8.380 nan 0.000 0.497 86 A N 2.454 125.217 122.820 -0.096 0.000 2.465 86 A HA 0.209 4.531 4.320 0.004 0.000 0.255 86 A C -0.072 177.512 177.584 -0.001 0.000 1.274 86 A CA -0.143 51.851 52.037 -0.072 0.000 0.920 86 A CB -0.523 18.453 19.000 -0.040 0.000 1.033 86 A HN 0.797 nan 8.150 nan 0.000 0.516 87 H N 0.065 119.181 119.070 0.076 0.000 2.527 87 H HA -0.135 4.423 4.556 0.003 0.000 0.321 87 H C -0.418 174.942 175.328 0.055 0.000 1.092 87 H CA 1.117 57.196 56.048 0.052 0.000 1.118 87 H CB -1.876 27.902 29.762 0.026 0.000 1.536 87 H HN 0.404 nan 8.280 nan 0.000 0.407 88 S N -0.928 114.881 115.700 0.182 0.000 2.550 88 S HA 0.834 5.307 4.470 0.004 0.000 0.270 88 S C -0.582 174.151 174.600 0.223 0.000 1.145 88 S CA -0.177 58.142 58.200 0.198 0.000 0.852 88 S CB 2.937 66.254 63.200 0.194 0.000 1.119 88 S HN 0.675 nan 8.310 nan 0.000 0.465 89 A N 1.253 124.148 122.820 0.125 0.000 2.475 89 A HA 0.849 5.172 4.320 0.004 0.000 0.301 89 A C -0.780 176.787 177.584 -0.028 0.000 1.059 89 A CA -0.620 51.392 52.037 -0.041 0.000 0.710 89 A CB 1.688 20.631 19.000 -0.095 0.000 1.288 89 A HN 0.544 nan 8.150 nan 0.000 0.408 90 T N 1.907 116.361 114.554 -0.167 0.000 2.829 90 T HA 0.683 5.035 4.350 0.004 0.000 0.280 90 T C -0.070 174.368 174.700 -0.436 0.000 0.999 90 T CA -0.040 61.847 62.100 -0.355 0.000 0.983 90 T CB 1.258 69.745 68.868 -0.636 0.000 0.968 90 T HN 1.010 nan 8.240 nan 0.000 0.446 91 T N 0.651 114.959 114.554 -0.410 0.000 2.829 91 T HA 0.644 4.996 4.350 0.004 0.000 0.280 91 T C -0.939 173.520 174.700 -0.402 0.000 0.999 91 T CA -0.865 61.063 62.100 -0.287 0.000 0.983 91 T CB 1.097 69.881 68.868 -0.141 0.000 0.968 91 T HN 0.539 nan 8.240 nan 0.000 0.446 92 W N 1.609 122.586 121.300 -0.539 0.000 2.573 92 W HA 0.594 5.256 4.660 0.003 0.000 0.326 92 W C 0.005 176.235 176.519 -0.482 0.000 1.049 92 W CA -0.943 56.053 57.345 -0.582 0.000 1.220 92 W CB 2.312 31.030 29.460 -1.237 0.000 1.373 92 W HN 0.752 nan 8.180 nan 0.000 0.507 93 S N 1.837 117.517 115.700 -0.032 0.000 2.561 93 S HA 0.876 5.349 4.470 0.004 0.000 0.303 93 S C -0.245 174.386 174.600 0.052 0.000 1.110 93 S CA 0.076 58.273 58.200 -0.004 0.000 1.034 93 S CB 1.397 64.594 63.200 -0.004 0.000 1.010 93 S HN 0.801 nan 8.310 nan 0.000 0.482 94 G N 2.853 111.700 108.800 0.079 0.000 2.393 94 G HA2 0.525 4.487 3.960 0.004 0.000 0.264 94 G HA3 0.525 4.487 3.960 0.004 0.000 0.264 94 G C -2.141 172.844 174.900 0.142 0.000 1.221 94 G CA -0.570 44.601 45.100 0.119 0.000 0.912 94 G HN 0.956 nan 8.290 nan 0.000 0.483 95 Q N -1.268 118.631 119.800 0.165 0.000 2.377 95 Q HA 0.576 4.918 4.340 0.004 0.000 0.279 95 Q C -1.891 174.236 176.000 0.212 0.000 1.049 95 Q CA -1.049 54.862 55.803 0.181 0.000 0.825 95 Q CB 2.595 31.418 28.738 0.141 0.000 1.401 95 Q HN 0.757 nan 8.270 nan 0.000 0.404 96 Y N 1.607 121.963 120.300 0.093 0.000 2.316 96 Y HA 0.511 5.063 4.550 0.004 0.000 0.331 96 Y C -1.310 174.660 175.900 0.116 0.000 1.083 96 Y CA -0.327 57.828 58.100 0.091 0.000 1.206 96 Y CB 1.175 39.671 38.460 0.060 0.000 1.195 96 Y HN 0.492 nan 8.280 nan 0.000 0.497 97 V N 7.422 127.119 119.914 -0.361 0.000 2.407 97 V HA 0.524 4.646 4.120 0.004 0.000 0.291 97 V C 0.569 176.345 176.094 -0.531 0.000 1.018 97 V CA -0.374 61.742 62.300 -0.308 0.000 0.842 97 V CB 0.970 32.736 31.823 -0.097 0.000 0.996 97 V HN 1.069 nan 8.190 nan 0.000 0.426 98 G N 2.447 110.983 108.800 -0.440 0.000 2.508 98 G HA2 0.770 4.732 3.960 0.004 0.000 0.278 98 G HA3 0.770 4.732 3.960 0.004 0.000 0.278 98 G C 0.327 175.162 174.900 -0.107 0.000 1.389 98 G CA 0.221 45.142 45.100 -0.300 0.000 1.050 98 G HN 1.580 nan 8.290 nan 0.000 0.522 99 G N -2.328 106.456 108.800 -0.027 0.000 2.352 99 G HA2 0.383 4.345 3.960 0.004 0.000 0.324 99 G HA3 0.383 4.345 3.960 0.004 0.000 0.324 99 G C 1.050 175.943 174.900 -0.011 0.000 1.249 99 G CA 0.662 45.756 45.100 -0.010 0.000 1.053 99 G HN 1.658 nan 8.290 nan 0.000 0.492 100 A N -1.094 121.721 122.820 -0.009 0.000 1.978 100 A HA 0.277 4.599 4.320 0.004 0.000 0.220 100 A C 1.103 178.676 177.584 -0.019 0.000 1.170 100 A CA 2.573 54.605 52.037 -0.010 0.000 0.636 100 A CB -0.140 18.857 19.000 -0.005 0.000 0.810 100 A HN 0.587 nan 8.150 nan 0.000 0.448 101 E N -0.349 119.837 120.200 -0.024 0.000 2.518 101 E HA 0.530 4.883 4.350 0.004 0.000 0.240 101 E C -0.920 175.655 176.600 -0.041 0.000 0.996 101 E CA -0.171 56.211 56.400 -0.030 0.000 0.768 101 E CB 0.960 30.651 29.700 -0.014 0.000 1.329 101 E HN 0.377 nan 8.360 nan 0.000 0.408 102 A N 3.567 126.352 122.820 -0.059 0.000 2.388 102 A HA 0.601 4.923 4.320 0.004 0.000 0.257 102 A C 0.122 177.748 177.584 0.069 0.000 1.095 102 A CA -0.045 51.958 52.037 -0.056 0.000 0.791 102 A CB 0.491 19.486 19.000 -0.009 0.000 1.029 102 A HN 0.484 nan 8.150 nan 0.000 0.489 103 R N 0.937 121.511 120.500 0.123 0.000 2.698 103 R HA 0.588 4.930 4.340 0.004 0.000 0.275 103 R C -1.538 174.917 176.300 0.259 0.000 1.001 103 R CA -0.575 55.681 56.100 0.260 0.000 0.896 103 R CB 2.125 32.491 30.300 0.109 0.000 1.218 103 R HN 0.654 nan 8.270 nan 0.000 0.462 104 I N 2.343 123.107 120.570 0.324 0.000 2.382 104 I HA 0.260 4.432 4.170 0.004 0.000 0.285 104 I C -0.624 175.690 176.117 0.328 0.000 1.007 104 I CA -0.799 60.647 61.300 0.244 0.000 1.142 104 I CB 1.446 39.509 38.000 0.105 0.000 1.289 104 I HN 0.357 nan 8.210 nan 0.000 0.453 105 N N 5.422 124.267 118.700 0.242 0.000 2.419 105 N HA 0.375 5.117 4.740 0.004 0.000 0.264 105 N C -0.276 175.386 175.510 0.253 0.000 1.031 105 N CA -0.136 53.050 53.050 0.226 0.000 0.951 105 N CB 1.852 40.425 38.487 0.143 0.000 1.101 105 N HN 0.622 nan 8.380 nan 0.000 0.488 106 T N -0.959 113.788 114.554 0.322 0.000 2.901 106 T HA 0.465 4.817 4.350 0.004 0.000 0.293 106 T C -0.627 174.247 174.700 0.289 0.000 1.084 106 T CA -0.941 61.353 62.100 0.323 0.000 1.008 106 T CB 2.234 71.390 68.868 0.480 0.000 1.170 106 T HN 0.229 nan 8.240 nan 0.000 0.509 107 Q N 1.101 121.013 119.800 0.187 0.000 2.342 107 Q HA 0.470 4.812 4.340 0.004 0.000 0.267 107 Q C -1.087 174.941 176.000 0.046 0.000 1.038 107 Q CA -0.850 54.994 55.803 0.067 0.000 0.832 107 Q CB 2.666 31.389 28.738 -0.025 0.000 1.323 107 Q HN 0.885 nan 8.270 nan 0.000 0.448 108 W N 2.036 123.251 121.300 -0.142 0.000 2.962 108 W HA 0.719 5.381 4.660 0.004 0.000 0.341 108 W C -2.066 174.281 176.519 -0.287 0.000 1.155 108 W CA -1.047 56.071 57.345 -0.379 0.000 1.165 108 W CB 0.783 29.751 29.460 -0.820 0.000 1.435 108 W HN 0.423 nan 8.180 nan 0.000 0.546 109 L N 3.834 125.076 121.223 0.032 0.000 2.356 109 L HA 0.455 4.798 4.340 0.004 0.000 0.277 109 L C -0.941 175.993 176.870 0.107 0.000 0.996 109 L CA -1.051 53.802 54.840 0.022 0.000 0.822 109 L CB 1.858 43.883 42.059 -0.058 0.000 1.256 109 L HN 0.288 nan 8.230 nan 0.000 0.413 110 L N 2.942 124.284 121.223 0.198 0.000 2.319 110 L HA 0.616 4.959 4.340 0.004 0.000 0.281 110 L C -0.469 176.429 176.870 0.045 0.000 1.005 110 L CA 0.248 55.147 54.840 0.098 0.000 0.828 110 L CB 1.752 43.884 42.059 0.123 0.000 1.227 110 L HN 0.459 nan 8.230 nan 0.000 0.415 111 T N 3.391 117.955 114.554 0.016 0.000 2.797 111 T HA 0.589 4.942 4.350 0.004 0.000 0.279 111 T C -0.246 174.464 174.700 0.016 0.000 0.991 111 T CA -0.346 61.756 62.100 0.002 0.000 0.979 111 T CB 1.231 70.093 68.868 -0.010 0.000 0.943 111 T HN 0.668 nan 8.240 nan 0.000 0.444 112 S N 1.291 116.990 115.700 -0.002 0.000 2.549 112 S HA 0.660 5.132 4.470 0.004 0.000 0.297 112 S C 0.701 175.302 174.600 0.002 0.000 1.115 112 S CA -0.839 57.368 58.200 0.012 0.000 1.059 112 S CB 1.376 64.569 63.200 -0.011 0.000 1.046 112 S HN 0.907 nan 8.310 nan 0.000 0.506 113 G N 1.707 110.522 108.800 0.025 0.000 2.398 113 G HA2 0.456 4.419 3.960 0.004 0.000 0.246 113 G HA3 0.456 4.419 3.960 0.004 0.000 0.246 113 G C -0.012 174.864 174.900 -0.040 0.000 1.289 113 G CA -0.112 44.981 45.100 -0.011 0.000 0.869 113 G HN 0.733 nan 8.290 nan 0.000 0.543 114 T N -1.392 113.133 114.554 -0.049 0.000 2.843 114 T HA 0.683 5.036 4.350 0.004 0.000 0.302 114 T C 0.373 175.046 174.700 -0.044 0.000 1.232 114 T CA -0.161 61.904 62.100 -0.059 0.000 1.009 114 T CB 1.359 70.178 68.868 -0.081 0.000 1.254 114 T HN 0.884 nan 8.240 nan 0.000 0.504 115 T N -0.865 113.666 114.554 -0.038 0.000 2.748 115 T HA 0.237 4.589 4.350 0.004 0.000 0.304 115 T C 1.173 175.871 174.700 -0.004 0.000 1.041 115 T CA -0.118 61.971 62.100 -0.019 0.000 1.033 115 T CB 0.630 69.492 68.868 -0.010 0.000 0.995 115 T HN 0.898 nan 8.240 nan 0.000 0.536 116 E N 0.289 120.495 120.200 0.010 0.000 2.204 116 E HA -0.146 4.207 4.350 0.004 0.000 0.194 116 E C 2.031 178.664 176.600 0.056 0.000 0.989 116 E CA 1.111 57.527 56.400 0.026 0.000 0.824 116 E CB -0.448 29.267 29.700 0.024 0.000 0.756 116 E HN 0.795 nan 8.360 nan 0.000 0.477 117 A N 0.877 123.733 122.820 0.060 0.000 2.016 117 A HA -0.021 4.301 4.320 0.004 0.000 0.217 117 A C 1.577 179.265 177.584 0.173 0.000 1.162 117 A CA 0.702 52.804 52.037 0.108 0.000 0.662 117 A CB -0.039 19.012 19.000 0.083 0.000 0.812 117 A HN 0.159 nan 8.150 nan 0.000 0.450 118 N N -0.256 118.481 118.700 0.061 0.000 2.235 118 N HA 0.254 4.996 4.740 0.004 0.000 0.209 118 N C 1.309 176.694 175.510 -0.208 0.000 1.122 118 N CA 0.728 53.730 53.050 -0.080 0.000 0.845 118 N CB 0.291 38.716 38.487 -0.104 0.000 1.004 118 N HN 0.403 nan 8.380 nan 0.000 0.499 119 A N 0.910 123.706 122.820 -0.041 0.000 2.019 119 A HA -0.112 4.210 4.320 0.004 0.000 0.219 119 A C 1.906 179.470 177.584 -0.034 0.000 1.164 119 A CA 0.766 52.783 52.037 -0.034 0.000 0.644 119 A CB -0.827 18.192 19.000 0.031 0.000 0.805 119 A HN 0.623 nan 8.150 nan 0.000 0.449 120 W N 1.329 122.624 121.300 -0.009 0.000 2.425 120 W HA -0.080 4.582 4.660 0.004 0.000 0.277 120 W C 0.609 177.122 176.519 -0.010 0.000 1.231 120 W CA 1.180 58.519 57.345 -0.010 0.000 1.248 120 W CB -0.477 28.977 29.460 -0.010 0.000 1.117 120 W HN 0.457 nan 8.180 nan 0.000 0.568 121 K N 1.317 121.081 120.400 -1.061 0.000 2.814 121 K HA 0.250 4.573 4.320 0.004 0.000 0.213 121 K C 1.061 177.390 176.600 -0.451 0.000 1.113 121 K CA 0.530 56.253 56.287 -0.940 0.000 1.145 121 K CB 0.033 31.651 32.500 -1.470 0.000 0.948 121 K HN -0.010 nan 8.250 nan 0.000 0.464 122 S N -1.117 114.422 115.700 -0.269 0.000 2.503 122 S HA 0.041 4.513 4.470 0.004 0.000 0.217 122 S C 0.362 174.904 174.600 -0.096 0.000 0.999 122 S CA -0.209 57.897 58.200 -0.156 0.000 0.914 122 S CB -0.052 63.086 63.200 -0.102 0.000 0.782 122 S HN 0.189 nan 8.310 nan 0.000 0.520 123 T N 2.489 116.992 114.554 -0.086 0.000 2.847 123 T HA 0.592 4.944 4.350 0.004 0.000 0.291 123 T C -0.709 173.966 174.700 -0.043 0.000 0.998 123 T CA -0.556 61.517 62.100 -0.046 0.000 0.967 123 T CB 1.481 70.327 68.868 -0.036 0.000 0.954 123 T HN 0.164 nan 8.240 nan 0.000 0.441 124 L N 2.707 123.927 121.223 -0.005 0.000 2.379 124 L HA 0.809 5.151 4.340 0.004 0.000 0.269 124 L C -0.068 176.726 176.870 -0.127 0.000 1.084 124 L CA -0.904 53.927 54.840 -0.015 0.000 0.802 124 L CB 1.427 43.557 42.059 0.117 0.000 1.175 124 L HN 0.335 nan 8.230 nan 0.000 0.448 125 V N 0.864 120.583 119.914 -0.325 0.000 2.823 125 V HA 0.983 5.105 4.120 0.004 0.000 0.312 125 V C -0.180 175.281 176.094 -1.054 0.000 1.072 125 V CA 0.183 62.122 62.300 -0.600 0.000 0.937 125 V CB 1.783 33.399 31.823 -0.345 0.000 1.013 125 V HN 0.852 nan 8.190 nan 0.000 0.430 126 G N 3.719 111.513 108.800 -1.677 0.000 2.634 126 G HA2 0.661 4.623 3.960 0.004 0.000 0.309 126 G HA3 0.661 4.623 3.960 0.004 0.000 0.309 126 G C -1.589 172.694 174.900 -1.028 0.000 1.299 126 G CA -0.124 44.133 45.100 -1.404 0.000 0.798 126 G HN 1.473 nan 8.290 nan 0.000 0.490 127 H N -1.549 117.277 119.070 -0.408 0.000 2.895 127 H HA 0.852 5.410 4.556 0.004 0.000 0.373 127 H C -1.822 173.703 175.328 0.328 0.000 1.174 127 H CA -0.896 55.135 56.048 -0.028 0.000 1.144 127 H CB 2.960 32.705 29.762 -0.030 0.000 1.793 127 H HN 0.481 nan 8.280 nan 0.000 0.551 128 D N 0.297 120.985 120.400 0.480 0.000 2.655 128 D HA 0.386 5.028 4.640 0.004 0.000 0.229 128 D C -1.134 175.323 176.300 0.261 0.000 1.229 128 D CA -0.408 53.800 54.000 0.347 0.000 0.807 128 D CB 2.851 43.904 40.800 0.422 0.000 1.514 128 D HN 0.706 nan 8.370 nan 0.000 0.444 129 T N 1.808 116.384 114.554 0.038 0.000 2.841 129 T HA 0.569 4.922 4.350 0.004 0.000 0.285 129 T C -0.687 173.906 174.700 -0.179 0.000 0.991 129 T CA -0.398 61.737 62.100 0.058 0.000 0.966 129 T CB 0.388 69.306 68.868 0.084 0.000 0.962 129 T HN 0.097 nan 8.240 nan 0.000 0.438 130 F N 1.423 121.496 119.950 0.205 0.000 2.480 130 F HA 0.584 5.113 4.527 0.004 0.000 0.329 130 F C 0.883 176.775 175.800 0.153 0.000 1.091 130 F CA -0.753 57.337 58.000 0.150 0.000 0.972 130 F CB 1.993 41.138 39.000 0.241 0.000 1.150 130 F HN 0.348 nan 8.300 nan 0.000 0.467 131 T N 2.174 116.708 114.554 -0.033 0.000 2.856 131 T HA 0.301 4.653 4.350 0.004 0.000 0.283 131 T C -0.632 173.791 174.700 -0.460 0.000 1.008 131 T CA -0.968 60.989 62.100 -0.239 0.000 0.997 131 T CB 1.650 70.221 68.868 -0.494 0.000 0.992 131 T HN 0.440 nan 8.240 nan 0.000 0.454 132 K N 2.249 122.282 120.400 -0.611 0.000 2.249 132 K HA 0.483 4.805 4.320 0.004 0.000 0.280 132 K C 0.207 176.558 176.600 -0.415 0.000 1.033 132 K CA -0.677 54.980 56.287 -1.049 0.000 0.946 132 K CB 0.809 32.477 32.500 -1.387 0.000 1.005 132 K HN 0.484 nan 8.250 nan 0.000 0.469 133 V N 2.771 122.510 119.914 -0.291 0.000 2.775 133 V HA 0.275 4.398 4.120 0.004 0.000 0.299 133 V C -0.612 175.395 176.094 -0.145 0.000 1.062 133 V CA -0.034 62.222 62.300 -0.073 0.000 1.063 133 V CB 0.884 32.685 31.823 -0.036 0.000 0.994 133 V HN 0.786 nan 8.190 nan 0.000 0.483 134 K N 4.502 124.853 120.400 -0.080 0.000 2.221 134 K HA 0.602 4.925 4.320 0.004 0.000 0.243 134 K C -2.532 174.030 176.600 -0.063 0.000 0.968 134 K CA -1.807 54.434 56.287 -0.077 0.000 0.846 134 K CB 1.562 34.032 32.500 -0.049 0.000 1.141 134 K HN 0.637 nan 8.250 nan 0.000 0.434 135 P HA -0.027 nan 4.420 nan 0.000 0.269 135 P C -0.497 176.779 177.300 -0.040 0.000 1.209 135 P CA -0.314 62.757 63.100 -0.047 0.000 0.776 135 P CB 0.561 32.238 31.700 -0.039 0.000 0.876 136 S N 1.284 116.961 115.700 -0.039 0.000 2.568 136 S HA 0.238 4.710 4.470 0.004 0.000 0.282 136 S C 1.397 175.981 174.600 -0.027 0.000 1.338 136 S CA 0.015 58.194 58.200 -0.035 0.000 1.045 136 S CB 0.537 63.715 63.200 -0.037 0.000 0.873 136 S HN 0.514 nan 8.310 nan 0.000 0.516 137 A N 3.630 126.436 122.820 -0.024 0.000 1.972 137 A HA 0.190 4.512 4.320 0.004 0.000 0.219 137 A C 2.388 179.961 177.584 -0.018 0.000 1.169 137 A CA 1.523 53.549 52.037 -0.019 0.000 0.635 137 A CB -1.514 17.476 19.000 -0.017 0.000 0.810 137 A HN 1.493 nan 8.150 nan 0.000 0.446 138 A N -0.738 122.070 122.820 -0.020 0.000 2.125 138 A HA 0.003 4.325 4.320 0.004 0.000 0.219 138 A C 2.127 179.700 177.584 -0.018 0.000 1.156 138 A CA 1.794 53.819 52.037 -0.019 0.000 0.671 138 A CB -0.439 18.549 19.000 -0.020 0.000 0.794 138 A HN 0.417 nan 8.150 nan 0.000 0.459 139 S N -2.208 113.480 115.700 -0.020 0.000 2.535 139 S HA 0.396 4.869 4.470 0.004 0.000 0.214 139 S C 1.238 175.828 174.600 -0.017 0.000 0.980 139 S CA 0.669 58.857 58.200 -0.020 0.000 0.907 139 S CB 0.485 63.671 63.200 -0.024 0.000 0.790 139 S HN 1.524 nan 8.310 nan 0.000 0.510 140 G N 0.985 109.775 108.800 -0.016 0.000 2.159 140 G HA2 0.068 4.030 3.960 0.004 0.000 0.170 140 G HA3 0.068 4.030 3.960 0.004 0.000 0.170 140 G C 0.680 175.571 174.900 -0.015 0.000 1.007 140 G CA -0.103 44.989 45.100 -0.014 0.000 0.672 140 G HN 0.938 nan 8.290 nan 0.000 0.507 141 G N 0.009 108.798 108.800 -0.018 0.000 2.632 141 G HA2 0.355 4.318 3.960 0.004 0.000 0.322 141 G HA3 0.355 4.318 3.960 0.004 0.000 0.322 141 G C 1.649 176.538 174.900 -0.019 0.000 1.326 141 G CA 2.104 47.193 45.100 -0.019 0.000 0.986 141 G HN 2.791 nan 8.290 nan 0.000 0.541 142 G N -2.949 105.841 108.800 -0.016 0.000 2.663 142 G HA2 0.435 4.397 3.960 0.004 0.000 0.686 142 G HA3 0.435 4.397 3.960 0.004 0.000 0.686 142 G C 0.218 175.107 174.900 -0.020 0.000 1.288 142 G CA 0.613 45.704 45.100 -0.015 0.000 0.836 142 G HN 2.478 nan 8.290 nan 0.000 0.584 143 S N 0.000 115.690 115.700 -0.017 0.000 2.498 143 S HA 0.000 4.472 4.470 0.004 0.000 0.327 143 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 143 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 143 S HN 0.000 nan 8.310 nan 0.000 0.517