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 1w4o_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 1.037 121.248 120.200 0.018 0.000 3.546 2 E HA 0.063 4.415 4.350 0.002 0.000 0.348 2 E C -1.292 175.326 176.600 0.029 0.000 1.092 2 E CA -0.070 56.344 56.400 0.023 0.000 0.878 2 E CB 0.590 30.303 29.700 0.021 0.000 1.210 2 E HN 0.604 nan 8.360 nan 0.000 0.497 3 T N 0.861 115.435 114.554 0.033 0.000 2.856 3 T HA 0.467 4.818 4.350 0.002 0.000 0.306 3 T C 1.389 176.119 174.700 0.051 0.000 1.062 3 T CA 0.117 62.239 62.100 0.037 0.000 1.083 3 T CB 1.478 70.367 68.868 0.035 0.000 0.984 3 T HN 0.582 nan 8.240 nan 0.000 0.542 4 A N 1.570 124.421 122.820 0.051 0.000 1.933 4 A HA 0.174 4.495 4.320 0.002 0.000 0.218 4 A C 2.647 180.295 177.584 0.106 0.000 1.175 4 A CA 1.712 53.793 52.037 0.073 0.000 0.628 4 A CB -1.490 17.544 19.000 0.056 0.000 0.814 4 A HN 1.233 nan 8.150 nan 0.000 0.444 5 A N -0.163 122.701 122.820 0.074 0.000 1.898 5 A HA 0.187 4.508 4.320 0.002 0.000 0.216 5 A C 2.494 180.167 177.584 0.149 0.000 1.181 5 A CA 1.976 54.065 52.037 0.087 0.000 0.620 5 A CB -0.963 18.055 19.000 0.029 0.000 0.819 5 A HN 1.028 nan 8.150 nan 0.000 0.442 6 A N -0.138 122.743 122.820 0.102 0.000 1.902 6 A HA -0.169 4.152 4.320 0.002 0.000 0.217 6 A C 2.132 179.772 177.584 0.094 0.000 1.181 6 A CA 2.004 54.095 52.037 0.090 0.000 0.623 6 A CB -0.455 18.578 19.000 0.056 0.000 0.818 6 A HN 0.561 nan 8.150 nan 0.000 0.443 7 K N -1.440 119.016 120.400 0.093 0.000 2.057 7 K HA -0.170 4.151 4.320 0.002 0.000 0.207 7 K C 1.802 178.444 176.600 0.069 0.000 1.049 7 K CA 1.656 57.980 56.287 0.061 0.000 0.931 7 K CB -0.351 32.187 32.500 0.064 0.000 0.714 7 K HN 0.406 nan 8.250 nan 0.000 0.440 8 F N 2.213 122.189 119.950 0.044 0.000 2.126 8 F HA -0.180 4.347 4.527 0.001 0.000 0.299 8 F C 1.797 177.641 175.800 0.074 0.000 1.096 8 F CA 1.799 59.867 58.000 0.114 0.000 1.255 8 F CB -0.031 39.051 39.000 0.136 0.000 0.997 8 F HN 0.142 nan 8.300 nan 0.000 0.479 9 E N -0.095 120.230 120.200 0.208 0.000 2.077 9 E HA -0.260 4.091 4.350 0.002 0.000 0.193 9 E C 2.329 178.915 176.600 -0.023 0.000 0.989 9 E CA 1.224 57.687 56.400 0.106 0.000 0.800 9 E CB -0.298 29.493 29.700 0.151 0.000 0.746 9 E HN 0.403 nan 8.360 nan 0.000 0.452 10 R N 0.918 121.399 120.500 -0.032 0.000 2.092 10 R HA -0.153 4.188 4.340 0.002 0.000 0.231 10 R C 2.068 178.294 176.300 -0.123 0.000 1.119 10 R CA 1.468 57.539 56.100 -0.048 0.000 0.970 10 R CB 0.103 30.382 30.300 -0.035 0.000 0.864 10 R HN 0.184 nan 8.270 nan 0.000 0.440 11 Q N -1.556 118.043 119.800 -0.336 0.000 2.302 11 Q HA -0.040 4.302 4.340 0.002 0.000 0.202 11 Q C 0.795 176.132 176.000 -1.105 0.000 0.936 11 Q CA 0.749 56.133 55.803 -0.698 0.000 0.886 11 Q CB 0.547 28.715 28.738 -0.951 0.000 0.986 11 Q HN 0.554 nan 8.270 nan 0.000 0.487 12 H N -1.993 116.722 119.070 -0.592 0.000 3.233 12 H HA 0.263 4.820 4.556 0.002 0.000 0.263 12 H C -0.013 175.104 175.328 -0.352 0.000 1.168 12 H CA 0.008 55.617 56.048 -0.732 0.000 1.159 12 H CB 0.903 30.007 29.762 -1.097 0.000 1.593 12 H HN 0.089 nan 8.280 nan 0.000 0.580 13 M N 1.175 120.748 119.600 -0.045 0.000 2.300 13 M HA 0.249 4.730 4.480 0.002 0.000 0.348 13 M C -0.542 175.848 176.300 0.150 0.000 1.151 13 M CA -0.240 55.103 55.300 0.073 0.000 1.046 13 M CB 1.808 34.462 32.600 0.090 0.000 1.647 13 M HN -0.003 nan 8.290 nan 0.000 0.451 14 D N 0.702 121.183 120.400 0.136 0.000 2.752 14 D HA 0.251 4.892 4.640 0.002 0.000 0.242 14 D C -0.166 176.257 176.300 0.204 0.000 1.295 14 D CA -0.006 54.087 54.000 0.156 0.000 0.846 14 D CB 0.636 41.550 40.800 0.189 0.000 1.454 14 D HN 0.422 nan 8.370 nan 0.000 0.535 15 S N -0.475 115.307 115.700 0.136 0.000 2.561 15 S HA -0.037 4.435 4.470 0.002 0.000 0.225 15 S C 1.837 176.494 174.600 0.095 0.000 0.977 15 S CA 0.177 58.450 58.200 0.122 0.000 0.926 15 S CB 0.230 63.484 63.200 0.089 0.000 0.769 15 S HN 0.357 nan 8.310 nan 0.000 0.533 16 S N 1.563 117.315 115.700 0.087 0.000 2.368 16 S HA -0.039 4.432 4.470 0.002 0.000 0.224 16 S C 1.315 175.924 174.600 0.015 0.000 1.029 16 S CA 1.100 59.328 58.200 0.045 0.000 0.988 16 S CB -0.163 63.057 63.200 0.035 0.000 0.838 16 S HN 0.796 nan 8.310 nan 0.000 0.462 17 T N -0.257 114.298 114.554 0.001 0.000 2.895 17 T HA 0.482 4.834 4.350 0.002 0.000 0.283 17 T C 1.039 175.607 174.700 -0.219 0.000 1.014 17 T CA -0.229 61.793 62.100 -0.130 0.000 1.037 17 T CB 1.821 70.555 68.868 -0.222 0.000 1.006 17 T HN 0.090 nan 8.240 nan 0.000 0.468 18 S N 1.086 116.666 115.700 -0.200 0.000 2.428 18 S HA 0.414 4.885 4.470 0.002 0.000 0.230 18 S C 0.847 175.271 174.600 -0.293 0.000 1.014 18 S CA 0.068 58.173 58.200 -0.158 0.000 0.957 18 S CB -0.398 62.745 63.200 -0.095 0.000 0.784 18 S HN 1.514 nan 8.310 nan 0.000 0.499 19 A N -0.007 122.516 122.820 -0.494 0.000 2.599 19 A HA 0.751 5.072 4.320 0.002 0.000 0.294 19 A C -0.683 176.524 177.584 -0.628 0.000 1.055 19 A CA -0.445 51.262 52.037 -0.550 0.000 0.683 19 A CB 0.419 19.279 19.000 -0.234 0.000 1.278 19 A HN 0.968 nan 8.150 nan 0.000 0.412 20 A N 1.212 123.651 122.820 -0.636 0.000 2.444 20 A HA 0.545 4.866 4.320 0.002 0.000 0.287 20 A C 0.574 177.967 177.584 -0.318 0.000 1.195 20 A CA 0.791 52.411 52.037 -0.696 0.000 0.858 20 A CB -0.561 17.946 19.000 -0.821 0.000 1.117 20 A HN 1.678 nan 8.150 nan 0.000 0.521 21 S N 2.859 118.426 115.700 -0.221 0.000 2.508 21 S HA 0.640 5.111 4.470 0.002 0.000 0.284 21 S C -0.017 174.563 174.600 -0.033 0.000 1.192 21 S CA 0.242 58.380 58.200 -0.103 0.000 1.070 21 S CB -0.051 63.097 63.200 -0.086 0.000 1.004 21 S HN 1.633 nan 8.310 nan 0.000 0.493 22 S N 2.203 117.896 115.700 -0.012 0.000 3.027 22 S HA -0.136 4.335 4.470 0.002 0.000 0.857 22 S C 0.789 175.421 174.600 0.052 0.000 0.980 22 S CA 0.233 58.445 58.200 0.020 0.000 1.337 22 S CB -1.439 61.776 63.200 0.025 0.000 0.952 22 S HN 1.458 nan 8.310 nan 0.000 0.241 23 S N 1.044 116.773 115.700 0.049 0.000 2.584 23 S HA -0.145 4.326 4.470 0.002 0.000 0.240 23 S C 1.176 175.831 174.600 0.091 0.000 0.975 23 S CA 1.013 59.254 58.200 0.069 0.000 0.949 23 S CB -0.503 62.728 63.200 0.051 0.000 0.761 23 S HN 0.904 nan 8.310 nan 0.000 0.536 24 N N 0.265 119.017 118.700 0.086 0.000 2.280 24 N HA -0.020 4.721 4.740 0.002 0.000 0.192 24 N C 0.984 176.542 175.510 0.079 0.000 1.109 24 N CA -0.157 52.937 53.050 0.073 0.000 0.855 24 N CB -0.881 37.631 38.487 0.041 0.000 0.974 24 N HN 0.480 nan 8.380 nan 0.000 0.482 25 Y N 1.379 121.669 120.300 -0.016 0.000 2.040 25 Y HA -0.321 4.231 4.550 0.002 0.000 0.275 25 Y C 2.071 177.929 175.900 -0.070 0.000 1.171 25 Y CA 1.913 59.983 58.100 -0.051 0.000 1.123 25 Y CB -0.624 37.811 38.460 -0.042 0.000 0.963 25 Y HN 0.160 nan 8.280 nan 0.000 0.493 26 c N 0.836 119.443 118.600 0.011 0.000 2.429 26 c HA -0.183 4.388 4.570 0.002 0.000 0.277 26 c C 2.524 176.537 174.090 -0.130 0.000 1.262 26 c CA 1.226 57.493 56.329 -0.103 0.000 1.733 26 c CB -1.413 41.155 42.510 0.097 0.000 2.010 26 c HN 0.647 nan 8.230 nan 0.000 0.483 27 N N 0.839 119.557 118.700 0.029 0.000 2.104 27 N HA -0.159 4.582 4.740 0.002 0.000 0.190 27 N C 1.786 177.278 175.510 -0.031 0.000 1.024 27 N CA 1.466 54.569 53.050 0.088 0.000 0.853 27 N CB -0.498 38.043 38.487 0.091 0.000 1.008 27 N HN 0.690 nan 8.380 nan 0.000 0.424 28 Q N -0.424 119.307 119.800 -0.116 0.000 2.062 28 Q HA 0.098 4.439 4.340 0.002 0.000 0.196 28 Q C 2.006 177.850 176.000 -0.261 0.000 0.967 28 Q CA 0.738 56.445 55.803 -0.160 0.000 0.832 28 Q CB -0.021 28.623 28.738 -0.156 0.000 0.899 28 Q HN 0.260 nan 8.270 nan 0.000 0.442 29 M N 0.066 119.384 119.600 -0.470 0.000 2.117 29 M HA -0.101 4.380 4.480 0.002 0.000 0.262 29 M C 2.134 178.221 176.300 -0.355 0.000 1.065 29 M CA 1.325 56.252 55.300 -0.622 0.000 1.114 29 M CB -0.603 31.216 32.600 -1.301 0.000 1.361 29 M HN 0.309 nan 8.290 nan 0.000 0.408 30 M N -0.283 119.155 119.600 -0.270 0.000 2.117 30 M HA -0.199 4.282 4.480 0.002 0.000 0.262 30 M C 2.099 178.346 176.300 -0.088 0.000 1.065 30 M CA 1.556 56.750 55.300 -0.177 0.000 1.114 30 M CB -1.237 31.072 32.600 -0.484 0.000 1.361 30 M HN 0.264 nan 8.290 nan 0.000 0.408 31 K N -0.429 119.928 120.400 -0.071 0.000 2.062 31 K HA -0.104 4.217 4.320 0.002 0.000 0.205 31 K C 2.294 178.867 176.600 -0.045 0.000 1.051 31 K CA 1.527 57.800 56.287 -0.022 0.000 0.941 31 K CB -0.059 32.435 32.500 -0.009 0.000 0.719 31 K HN 0.129 nan 8.250 nan 0.000 0.440 32 S N 0.439 116.086 115.700 -0.090 0.000 2.374 32 S HA -0.090 4.381 4.470 0.002 0.000 0.227 32 S C 1.558 176.116 174.600 -0.069 0.000 1.037 32 S CA 1.058 59.202 58.200 -0.093 0.000 1.024 32 S CB -0.111 63.000 63.200 -0.149 0.000 0.861 32 S HN 0.274 nan 8.310 nan 0.000 0.456 33 R N 1.501 121.964 120.500 -0.061 0.000 2.363 33 R HA 0.252 4.594 4.340 0.002 0.000 0.236 33 R C 0.176 176.463 176.300 -0.021 0.000 0.966 33 R CA -0.066 56.019 56.100 -0.025 0.000 1.100 33 R CB -1.195 29.126 30.300 0.035 0.000 1.125 33 R HN 0.457 nan 8.270 nan 0.000 0.514 34 N N 0.831 119.521 118.700 -0.017 0.000 2.735 34 N HA -0.189 4.552 4.740 0.002 0.000 0.248 34 N C 0.149 175.659 175.510 0.000 0.000 1.083 34 N CA 0.542 53.591 53.050 -0.002 0.000 0.703 34 N CB -1.165 37.321 38.487 -0.002 0.000 1.005 34 N HN 0.310 nan 8.380 nan 0.000 0.550 35 L N -0.375 120.845 121.223 -0.005 0.000 2.628 35 L HA 0.098 4.439 4.340 0.002 0.000 0.229 35 L C 1.529 178.429 176.870 0.050 0.000 1.137 35 L CA 0.999 55.832 54.840 -0.011 0.000 0.909 35 L CB 0.106 42.126 42.059 -0.065 0.000 1.137 35 L HN 0.266 nan 8.230 nan 0.000 0.470 36 T N -6.629 107.979 114.554 0.090 0.000 3.332 36 T HA 0.166 4.517 4.350 0.002 0.000 0.304 36 T C 1.173 176.010 174.700 0.230 0.000 0.971 36 T CA -0.400 61.806 62.100 0.178 0.000 0.954 36 T CB 0.472 69.475 68.868 0.225 0.000 1.175 36 T HN -0.188 nan 8.240 nan 0.000 0.519 37 K N 1.806 122.298 120.400 0.153 0.000 2.137 37 K HA 0.186 4.508 4.320 0.002 0.000 0.202 37 K C 1.309 178.042 176.600 0.223 0.000 1.052 37 K CA 1.152 57.544 56.287 0.175 0.000 0.961 37 K CB -0.134 32.419 32.500 0.089 0.000 0.741 37 K HN 0.304 nan 8.250 nan 0.000 0.452 38 D N -0.680 119.770 120.400 0.083 0.000 2.277 38 D HA 0.067 4.708 4.640 0.002 0.000 0.209 38 D C 0.249 176.337 176.300 -0.354 0.000 0.970 38 D CA 0.532 54.514 54.000 -0.029 0.000 0.874 38 D CB 0.475 41.249 40.800 -0.043 0.000 0.982 38 D HN 0.207 nan 8.370 nan 0.000 0.504 39 R N -2.111 118.181 120.500 -0.347 0.000 2.944 39 R HA 0.440 4.781 4.340 0.002 0.000 0.270 39 R C -1.602 174.626 176.300 -0.119 0.000 0.989 39 R CA -0.826 54.898 56.100 -0.628 0.000 0.853 39 R CB 0.347 30.401 30.300 -0.410 0.000 1.430 39 R HN -0.130 nan 8.270 nan 0.000 0.450 40 c N 1.450 120.027 118.600 -0.038 0.000 2.246 40 c HA 0.403 4.974 4.570 0.002 0.000 0.329 40 c C 0.113 174.275 174.090 0.121 0.000 1.221 40 c CA -0.425 55.980 56.329 0.128 0.000 1.697 40 c CB 0.061 42.617 42.510 0.076 0.000 2.312 40 c HN 0.647 nan 8.230 nan 0.000 0.509 41 K N 4.573 125.081 120.400 0.179 0.000 2.402 41 K HA 0.088 4.409 4.320 0.002 0.000 0.285 41 K C -1.563 175.170 176.600 0.221 0.000 1.054 41 K CA -0.805 55.556 56.287 0.124 0.000 1.001 41 K CB 0.724 33.255 32.500 0.051 0.000 0.946 41 K HN 0.349 nan 8.250 nan 0.000 0.473 42 P HA -0.213 nan 4.420 nan 0.000 0.213 42 P C -0.473 176.935 177.300 0.181 0.000 1.176 42 P CA 0.928 64.104 63.100 0.127 0.000 0.919 42 P CB 0.226 31.965 31.700 0.065 0.000 0.791 43 V N -1.289 118.696 119.914 0.118 0.000 2.709 43 V HA 0.554 4.675 4.120 0.002 0.000 0.308 43 V C -0.563 175.531 176.094 0.001 0.000 1.062 43 V CA -0.575 61.774 62.300 0.082 0.000 0.901 43 V CB 1.779 33.639 31.823 0.062 0.000 1.003 43 V HN 0.014 nan 8.190 nan 0.000 0.425 44 N N 1.066 119.716 118.700 -0.084 0.000 2.431 44 N HA 0.555 5.296 4.740 0.002 0.000 0.275 44 N C -1.265 174.016 175.510 -0.380 0.000 1.091 44 N CA -0.267 52.635 53.050 -0.247 0.000 0.922 44 N CB 2.359 40.624 38.487 -0.371 0.000 1.666 44 N HN 0.652 nan 8.380 nan 0.000 0.484 45 T N 2.482 116.692 114.554 -0.574 0.000 2.823 45 T HA 0.531 4.883 4.350 0.002 0.000 0.279 45 T C -1.028 173.199 174.700 -0.789 0.000 0.998 45 T CA -0.167 61.512 62.100 -0.701 0.000 0.994 45 T CB 0.290 68.450 68.868 -1.180 0.000 0.960 45 T HN 0.250 nan 8.240 nan 0.000 0.448 46 F N 1.586 121.343 119.950 -0.321 0.000 2.443 46 F HA 0.570 5.099 4.527 0.002 0.000 0.335 46 F C 0.019 175.545 175.800 -0.458 0.000 1.104 46 F CA -0.999 56.817 58.000 -0.306 0.000 1.013 46 F CB 1.510 40.428 39.000 -0.137 0.000 1.136 46 F HN 0.176 nan 8.300 nan 0.000 0.470 47 V N 3.545 123.344 119.914 -0.191 0.000 2.370 47 V HA 0.222 4.343 4.120 0.002 0.000 0.283 47 V C -0.186 175.804 176.094 -0.174 0.000 1.023 47 V CA -0.838 61.358 62.300 -0.174 0.000 0.857 47 V CB 0.939 32.778 31.823 0.026 0.000 0.985 47 V HN 0.609 nan 8.190 nan 0.000 0.443 48 H N 4.364 123.475 119.070 0.068 0.000 2.588 48 H HA 0.506 5.064 4.556 0.002 0.000 0.223 48 H C -0.151 175.202 175.328 0.043 0.000 1.804 48 H CA -0.161 55.912 56.048 0.042 0.000 1.269 48 H CB 0.155 29.913 29.762 -0.006 0.000 1.670 48 H HN 0.629 nan 8.280 nan 0.000 0.539 49 E N 0.489 120.770 120.200 0.134 0.000 2.446 49 E HA 0.197 4.549 4.350 0.002 0.000 0.276 49 E C -0.078 176.580 176.600 0.097 0.000 0.969 49 E CA -0.764 55.699 56.400 0.105 0.000 0.800 49 E CB 1.844 31.601 29.700 0.095 0.000 1.341 49 E HN 0.365 nan 8.360 nan 0.000 0.460 50 S N 0.055 115.803 115.700 0.080 0.000 2.584 50 S HA 0.031 4.503 4.470 0.002 0.000 0.270 50 S C 1.153 175.803 174.600 0.083 0.000 1.346 50 S CA -0.454 57.790 58.200 0.073 0.000 1.018 50 S CB 0.546 63.781 63.200 0.058 0.000 0.899 50 S HN 0.532 nan 8.310 nan 0.000 0.542 51 L N 2.136 123.408 121.223 0.081 0.000 2.093 51 L HA 0.106 4.448 4.340 0.002 0.000 0.208 51 L C 2.526 179.437 176.870 0.068 0.000 1.085 51 L CA 2.247 57.142 54.840 0.091 0.000 0.755 51 L CB -1.568 40.541 42.059 0.083 0.000 0.904 51 L HN 0.945 nan 8.230 nan 0.000 0.435 52 A N -0.913 121.939 122.820 0.053 0.000 1.930 52 A HA -0.193 4.128 4.320 0.002 0.000 0.217 52 A C 1.981 179.588 177.584 0.038 0.000 1.175 52 A CA 1.740 53.800 52.037 0.038 0.000 0.627 52 A CB -0.758 18.263 19.000 0.034 0.000 0.815 52 A HN 0.483 nan 8.150 nan 0.000 0.443 53 D N -0.370 120.060 120.400 0.050 0.000 2.117 53 D HA -0.096 4.545 4.640 0.002 0.000 0.197 53 D C 2.027 178.359 176.300 0.052 0.000 0.987 53 D CA 1.418 55.450 54.000 0.053 0.000 0.829 53 D CB -0.253 40.585 40.800 0.063 0.000 0.961 53 D HN 0.215 nan 8.370 nan 0.000 0.460 54 V N 0.502 120.459 119.914 0.071 0.000 2.379 54 V HA -0.200 3.921 4.120 0.002 0.000 0.245 54 V C 2.355 178.452 176.094 0.005 0.000 1.044 54 V CA 1.386 63.735 62.300 0.080 0.000 1.036 54 V CB -0.500 31.430 31.823 0.179 0.000 0.664 54 V HN 0.188 nan 8.190 nan 0.000 0.453 55 Q N 0.030 119.827 119.800 -0.006 0.000 2.170 55 Q HA -0.147 4.195 4.340 0.002 0.000 0.203 55 Q C 2.332 178.285 176.000 -0.078 0.000 0.976 55 Q CA 1.599 57.361 55.803 -0.069 0.000 0.858 55 Q CB -0.385 28.330 28.738 -0.037 0.000 0.907 55 Q HN 0.674 nan 8.270 nan 0.000 0.433 56 A N 0.241 123.042 122.820 -0.032 0.000 2.121 56 A HA -0.089 4.232 4.320 0.002 0.000 0.218 56 A C 2.153 179.707 177.584 -0.049 0.000 1.154 56 A CA 0.813 52.836 52.037 -0.023 0.000 0.679 56 A CB -0.306 18.704 19.000 0.017 0.000 0.795 56 A HN 0.208 nan 8.150 nan 0.000 0.458 57 V N -1.100 118.772 119.914 -0.071 0.000 2.759 57 V HA -0.268 3.853 4.120 0.002 0.000 0.256 57 V C 2.262 178.248 176.094 -0.180 0.000 1.080 57 V CA 1.649 63.892 62.300 -0.097 0.000 1.101 57 V CB -1.100 30.680 31.823 -0.072 0.000 0.698 57 V HN 0.711 nan 8.190 nan 0.000 0.477 58 c N 0.797 119.228 118.600 -0.281 0.000 2.449 58 c HA -0.039 4.532 4.570 0.002 0.000 0.283 58 c C 2.514 176.268 174.090 -0.560 0.000 1.453 58 c CA 1.155 57.140 56.329 -0.574 0.000 1.779 58 c CB -1.443 40.780 42.510 -0.478 0.000 1.779 58 c HN 0.733 nan 8.230 nan 0.000 0.546 59 S N -1.552 114.010 115.700 -0.229 0.000 2.593 59 S HA 0.218 4.689 4.470 0.002 0.000 0.236 59 S C 0.356 174.975 174.600 0.032 0.000 0.991 59 S CA -0.368 57.781 58.200 -0.085 0.000 0.963 59 S CB 0.026 63.216 63.200 -0.017 0.000 0.865 59 S HN 0.696 nan 8.310 nan 0.000 0.488 60 Q N 1.418 121.210 119.800 -0.015 0.000 2.963 60 Q HA 0.376 4.717 4.340 0.002 0.000 0.196 60 Q C -0.343 175.608 176.000 -0.082 0.000 1.137 60 Q CA -0.830 54.894 55.803 -0.131 0.000 0.567 60 Q CB 0.252 28.690 28.738 -0.499 0.000 4.889 60 Q HN 0.266 nan 8.270 nan 0.000 0.337 61 K N 2.352 122.469 120.400 -0.471 0.000 2.351 61 K HA -0.019 4.302 4.320 0.002 0.000 0.287 61 K C -0.500 176.058 176.600 -0.071 0.000 1.068 61 K CA 0.148 56.346 56.287 -0.148 0.000 0.998 61 K CB -0.149 32.228 32.500 -0.204 0.000 0.968 61 K HN 0.376 nan 8.250 nan 0.000 0.464 62 N N 3.718 122.394 118.700 -0.039 0.000 2.475 62 N HA 0.080 4.821 4.740 0.002 0.000 0.267 62 N C -0.758 174.601 175.510 -0.251 0.000 1.169 62 N CA -0.420 52.450 53.050 -0.300 0.000 0.947 62 N CB 0.646 39.042 38.487 -0.152 0.000 1.061 62 N HN 0.335 nan 8.380 nan 0.000 0.466 63 V N 0.457 120.169 119.914 -0.337 0.000 3.114 63 V HA 0.777 4.899 4.120 0.002 0.000 0.308 63 V C -0.194 175.774 176.094 -0.209 0.000 1.168 63 V CA -1.227 60.947 62.300 -0.210 0.000 1.015 63 V CB 1.038 32.760 31.823 -0.167 0.000 1.050 63 V HN 0.677 nan 8.190 nan 0.000 0.433 64 A N 1.266 124.004 122.820 -0.135 0.000 2.462 64 A HA 0.553 4.874 4.320 0.002 0.000 0.243 64 A C 0.461 177.988 177.584 -0.095 0.000 1.076 64 A CA -0.004 51.969 52.037 -0.107 0.000 0.773 64 A CB -0.204 18.753 19.000 -0.071 0.000 1.010 64 A HN 1.224 nan 8.150 nan 0.000 0.493 65 c N 1.553 120.106 118.600 -0.078 0.000 2.500 65 c HA 0.232 4.803 4.570 0.002 0.000 0.367 65 c C 2.022 176.098 174.090 -0.025 0.000 1.283 65 c CA -0.529 55.773 56.329 -0.044 0.000 2.456 65 c CB 0.506 43.000 42.510 -0.026 0.000 2.457 65 c HN 1.033 nan 8.230 nan 0.000 0.632 66 K N 1.413 121.815 120.400 0.002 0.000 2.147 66 K HA -0.151 4.170 4.320 0.002 0.000 0.205 66 K C 1.380 177.979 176.600 -0.002 0.000 1.049 66 K CA 1.775 58.065 56.287 0.006 0.000 0.936 66 K CB -0.162 32.356 32.500 0.031 0.000 0.722 66 K HN 0.760 nan 8.250 nan 0.000 0.446 67 N N -0.545 118.148 118.700 -0.011 0.000 2.461 67 N HA -0.008 4.733 4.740 0.002 0.000 0.188 67 N C 0.968 176.463 175.510 -0.025 0.000 1.134 67 N CA 0.998 54.035 53.050 -0.023 0.000 0.878 67 N CB 0.604 39.064 38.487 -0.044 0.000 0.972 67 N HN 0.230 nan 8.380 nan 0.000 0.456 68 G N -1.034 107.750 108.800 -0.026 0.000 2.213 68 G HA2 -0.280 3.681 3.960 0.002 0.000 0.226 68 G HA3 -0.280 3.681 3.960 0.002 0.000 0.226 68 G C -0.164 174.717 174.900 -0.031 0.000 0.992 68 G CA 0.001 45.085 45.100 -0.027 0.000 0.632 68 G HN 0.474 nan 8.290 nan 0.000 0.511 69 Q N 0.286 120.065 119.800 -0.035 0.000 2.417 69 Q HA 0.466 4.807 4.340 0.002 0.000 0.241 69 Q C 1.623 177.596 176.000 -0.045 0.000 1.008 69 Q CA 0.738 56.522 55.803 -0.033 0.000 0.901 69 Q CB 0.637 29.356 28.738 -0.032 0.000 1.259 69 Q HN 0.463 nan 8.270 nan 0.000 0.489 70 T N -2.638 111.892 114.554 -0.040 0.000 3.105 70 T HA 0.021 4.372 4.350 0.002 0.000 0.253 70 T C 0.488 175.127 174.700 -0.102 0.000 1.047 70 T CA -0.241 61.817 62.100 -0.069 0.000 0.944 70 T CB -0.048 68.792 68.868 -0.047 0.000 1.016 70 T HN 0.614 nan 8.240 nan 0.000 0.544 71 N N 0.850 119.522 118.700 -0.047 0.000 2.455 71 N HA 0.154 4.895 4.740 0.002 0.000 0.258 71 N C -0.552 174.914 175.510 -0.074 0.000 1.158 71 N CA -0.448 52.618 53.050 0.027 0.000 0.893 71 N CB -0.789 37.810 38.487 0.186 0.000 1.173 71 N HN 0.277 nan 8.380 nan 0.000 0.503 72 c N 0.632 119.024 118.600 -0.348 0.000 2.397 72 c HA 0.599 5.170 4.570 0.002 0.000 0.343 72 c C -0.767 172.891 174.090 -0.720 0.000 1.188 72 c CA -0.422 55.722 56.329 -0.309 0.000 1.992 72 c CB -0.115 42.289 42.510 -0.177 0.000 2.358 72 c HN 0.442 nan 8.230 nan 0.000 0.518 73 Y N 0.832 121.056 120.300 -0.127 0.000 2.457 73 Y HA 0.486 5.037 4.550 0.002 0.000 0.343 73 Y C -0.062 175.724 175.900 -0.191 0.000 0.994 73 Y CA -0.492 57.520 58.100 -0.146 0.000 1.031 73 Y CB 1.104 39.482 38.460 -0.136 0.000 1.246 73 Y HN 0.606 nan 8.280 nan 0.000 0.449 74 Q N 2.166 121.899 119.800 -0.112 0.000 2.271 74 Q HA 0.507 4.849 4.340 0.002 0.000 0.258 74 Q C -0.509 175.364 176.000 -0.212 0.000 0.936 74 Q CA -0.836 54.877 55.803 -0.150 0.000 0.909 74 Q CB 1.267 29.908 28.738 -0.162 0.000 1.253 74 Q HN 0.819 nan 8.270 nan 0.000 0.440 75 S N 3.075 118.715 115.700 -0.101 0.000 2.549 75 S HA 0.050 4.521 4.470 0.002 0.000 0.283 75 S C 0.354 174.958 174.600 0.007 0.000 1.320 75 S CA -0.318 57.843 58.200 -0.065 0.000 1.058 75 S CB 0.361 63.599 63.200 0.063 0.000 0.882 75 S HN 0.665 nan 8.310 nan 0.000 0.498 76 Y N 2.202 122.573 120.300 0.118 0.000 2.263 76 Y HA 0.081 4.632 4.550 0.001 0.000 0.292 76 Y C 1.653 177.690 175.900 0.228 0.000 1.130 76 Y CA 0.461 58.623 58.100 0.103 0.000 1.179 76 Y CB -0.510 37.989 38.460 0.065 0.000 0.998 76 Y HN 0.577 nan 8.280 nan 0.000 0.532 77 S N -0.469 115.438 115.700 0.344 0.000 2.651 77 S HA 0.361 4.833 4.470 0.002 0.000 0.291 77 S C 0.232 174.881 174.600 0.082 0.000 1.141 77 S CA -0.729 57.605 58.200 0.224 0.000 1.027 77 S CB 1.231 64.513 63.200 0.136 0.000 1.043 77 S HN 0.300 nan 8.310 nan 0.000 0.530 78 T N 0.151 114.607 114.554 -0.163 0.000 2.868 78 T HA 0.631 4.983 4.350 0.002 0.000 0.292 78 T C -0.208 174.434 174.700 -0.096 0.000 1.028 78 T CA -0.514 61.377 62.100 -0.347 0.000 1.059 78 T CB 0.109 68.761 68.868 -0.361 0.000 0.991 78 T HN 0.481 nan 8.240 nan 0.000 0.531 79 M N 1.535 121.101 119.600 -0.056 0.000 2.619 79 M HA 0.393 4.875 4.480 0.002 0.000 0.297 79 M C 0.005 176.323 176.300 0.029 0.000 1.229 79 M CA -0.930 54.379 55.300 0.016 0.000 0.860 79 M CB 2.646 35.279 32.600 0.055 0.000 1.741 79 M HN 0.742 nan 8.290 nan 0.000 0.462 80 S N 3.123 118.860 115.700 0.061 0.000 2.474 80 S HA 0.623 5.094 4.470 0.002 0.000 0.276 80 S C -0.660 174.015 174.600 0.124 0.000 1.227 80 S CA -0.633 57.626 58.200 0.099 0.000 1.050 80 S CB -0.284 62.989 63.200 0.121 0.000 0.939 80 S HN 0.555 nan 8.310 nan 0.000 0.490 81 I N 1.749 122.375 120.570 0.094 0.000 3.174 81 I HA 0.738 4.909 4.170 0.002 0.000 0.313 81 I C -1.012 175.126 176.117 0.034 0.000 1.155 81 I CA -0.819 60.474 61.300 -0.012 0.000 0.977 81 I CB 2.467 40.458 38.000 -0.016 0.000 1.248 81 I HN 0.346 nan 8.210 nan 0.000 0.453 82 T N 1.602 116.142 114.554 -0.024 0.000 2.881 82 T HA 0.357 4.708 4.350 0.002 0.000 0.291 82 T C -1.177 173.569 174.700 0.076 0.000 0.990 82 T CA -0.443 61.704 62.100 0.078 0.000 0.976 82 T CB 1.150 70.107 68.868 0.150 0.000 0.970 82 T HN 0.507 nan 8.240 nan 0.000 0.438 83 D N 1.726 122.161 120.400 0.057 0.000 2.210 83 D HA 0.391 5.032 4.640 0.002 0.000 0.249 83 D C -0.461 175.899 176.300 0.101 0.000 1.078 83 D CA -0.237 53.782 54.000 0.032 0.000 0.875 83 D CB 1.301 42.118 40.800 0.029 0.000 1.175 83 D HN 0.487 nan 8.370 nan 0.000 0.440 84 c N 2.925 121.572 118.600 0.079 0.000 2.301 84 c HA 0.467 5.038 4.570 0.002 0.000 0.323 84 c C 0.346 174.556 174.090 0.200 0.000 1.265 84 c CA -0.841 55.565 56.329 0.129 0.000 1.503 84 c CB 0.468 42.977 42.510 -0.002 0.000 2.195 84 c HN 0.422 nan 8.230 nan 0.000 0.477 85 R N 2.622 123.291 120.500 0.281 0.000 2.480 85 R HA 0.327 4.668 4.340 0.002 0.000 0.306 85 R C -0.250 176.187 176.300 0.229 0.000 0.958 85 R CA -0.233 56.014 56.100 0.245 0.000 0.861 85 R CB 1.216 31.591 30.300 0.125 0.000 1.171 85 R HN 0.943 nan 8.270 nan 0.000 0.445 86 E N 2.867 123.118 120.200 0.085 0.000 2.415 86 E HA -0.006 4.346 4.350 0.002 0.000 0.263 86 E C -0.229 176.283 176.600 -0.146 0.000 0.995 86 E CA -0.077 56.134 56.400 -0.314 0.000 0.915 86 E CB 0.803 30.287 29.700 -0.360 0.000 0.951 86 E HN 0.639 nan 8.360 nan 0.000 0.449 87 T N 1.173 115.628 114.554 -0.166 0.000 2.732 87 T HA 0.297 4.648 4.350 0.002 0.000 0.287 87 T C 1.244 175.900 174.700 -0.073 0.000 0.993 87 T CA -0.294 61.760 62.100 -0.078 0.000 0.966 87 T CB 1.308 70.141 68.868 -0.057 0.000 1.047 87 T HN 0.520 nan 8.240 nan 0.000 0.527 88 G N 0.176 108.952 108.800 -0.041 0.000 2.394 88 G HA2 -0.126 3.835 3.960 0.002 0.000 0.215 88 G HA3 -0.126 3.835 3.960 0.002 0.000 0.215 88 G C 1.770 176.650 174.900 -0.033 0.000 1.165 88 G CA 0.718 45.799 45.100 -0.032 0.000 0.784 88 G HN 0.960 nan 8.290 nan 0.000 0.535 89 S N 0.039 115.720 115.700 -0.032 0.000 2.555 89 S HA 0.101 4.573 4.470 0.002 0.000 0.230 89 S C 1.363 175.940 174.600 -0.038 0.000 0.978 89 S CA 0.673 58.856 58.200 -0.028 0.000 0.934 89 S CB -0.288 62.899 63.200 -0.021 0.000 0.766 89 S HN 0.239 nan 8.310 nan 0.000 0.533 90 S N 2.258 117.920 115.700 -0.064 0.000 2.544 90 S HA 0.236 4.707 4.470 0.002 0.000 0.290 90 S C -0.622 173.951 174.600 -0.045 0.000 1.276 90 S CA -0.133 58.015 58.200 -0.087 0.000 1.075 90 S CB -0.128 62.964 63.200 -0.179 0.000 0.849 90 S HN 0.325 nan 8.310 nan 0.000 0.494 91 K N 4.558 124.947 120.400 -0.018 0.000 2.601 91 K HA 0.122 4.443 4.320 0.002 0.000 0.249 91 K C -0.982 175.654 176.600 0.060 0.000 0.966 91 K CA -0.590 55.711 56.287 0.023 0.000 0.827 91 K CB 1.090 33.596 32.500 0.009 0.000 1.178 91 K HN 0.761 nan 8.250 nan 0.000 0.437 92 Y N 5.553 125.836 120.300 -0.028 0.000 2.904 92 Y HA -0.063 4.488 4.550 0.002 0.000 0.336 92 Y C -0.871 175.024 175.900 -0.008 0.000 1.263 92 Y CA -0.458 57.635 58.100 -0.013 0.000 1.547 92 Y CB 0.633 39.089 38.460 -0.006 0.000 1.272 92 Y HN 0.486 nan 8.280 nan 0.000 0.596 93 P HA 0.004 nan 4.420 nan 0.000 0.245 93 P C -0.642 176.547 177.300 -0.185 0.000 1.206 93 P CA 0.532 63.195 63.100 -0.728 0.000 0.781 93 P CB 0.222 31.457 31.700 -0.774 0.000 0.994 94 N N 0.495 119.130 118.700 -0.107 0.000 3.178 94 N HA 0.069 4.810 4.740 0.002 0.000 0.300 94 N C -0.257 175.250 175.510 -0.005 0.000 1.242 94 N CA 0.038 53.064 53.050 -0.041 0.000 1.192 94 N CB -1.041 37.420 38.487 -0.043 0.000 1.463 94 N HN 0.158 nan 8.380 nan 0.000 0.539 95 c N 1.172 119.798 118.600 0.042 0.000 2.648 95 c HA 0.523 5.095 4.570 0.002 0.000 0.419 95 c C 1.120 175.188 174.090 -0.036 0.000 1.352 95 c CA -0.947 55.387 56.329 0.008 0.000 1.816 95 c CB -1.377 41.233 42.510 0.167 0.000 2.598 95 c HN 0.589 nan 8.230 nan 0.000 0.598 96 A N 3.560 126.243 122.820 -0.228 0.000 2.355 96 A HA 0.845 5.166 4.320 0.002 0.000 0.317 96 A C -1.280 176.085 177.584 -0.364 0.000 1.094 96 A CA -0.368 51.583 52.037 -0.144 0.000 0.764 96 A CB 0.680 19.632 19.000 -0.079 0.000 1.230 96 A HN 0.803 nan 8.150 nan 0.000 0.448 97 Y N 0.388 120.707 120.300 0.032 0.000 2.545 97 Y HA 0.539 5.091 4.550 0.003 0.000 0.348 97 Y C 0.217 176.146 175.900 0.047 0.000 1.002 97 Y CA -0.746 57.379 58.100 0.042 0.000 1.039 97 Y CB 2.181 40.672 38.460 0.053 0.000 1.271 97 Y HN 0.696 nan 8.280 nan 0.000 0.467 98 K N 1.195 121.721 120.400 0.209 0.000 2.211 98 K HA 0.457 4.778 4.320 0.002 0.000 0.275 98 K C -1.030 175.671 176.600 0.168 0.000 1.024 98 K CA -0.294 56.078 56.287 0.143 0.000 0.887 98 K CB 0.753 33.310 32.500 0.096 0.000 1.084 98 K HN 0.715 nan 8.250 nan 0.000 0.463 99 T N 3.240 117.882 114.554 0.147 0.000 2.744 99 T HA 0.231 4.582 4.350 0.002 0.000 0.291 99 T C -0.837 173.924 174.700 0.102 0.000 0.957 99 T CA -0.330 61.864 62.100 0.157 0.000 1.002 99 T CB 1.238 70.215 68.868 0.181 0.000 0.919 99 T HN 0.533 nan 8.240 nan 0.000 0.468 100 T N 3.806 118.417 114.554 0.094 0.000 2.864 100 T HA 0.372 4.723 4.350 0.002 0.000 0.299 100 T C -0.409 174.317 174.700 0.042 0.000 1.011 100 T CA -0.735 61.401 62.100 0.058 0.000 0.975 100 T CB 1.556 70.458 68.868 0.056 0.000 0.962 100 T HN 0.469 nan 8.240 nan 0.000 0.448 101 Q N 2.487 122.298 119.800 0.017 0.000 2.235 101 Q HA 0.776 5.117 4.340 0.002 0.000 0.250 101 Q C -0.913 175.095 176.000 0.013 0.000 0.909 101 Q CA -0.327 55.478 55.803 0.004 0.000 0.910 101 Q CB 1.075 29.790 28.738 -0.038 0.000 1.223 101 Q HN 0.897 nan 8.270 nan 0.000 0.432 102 A N 3.602 126.435 122.820 0.022 0.000 2.586 102 A HA 0.606 4.927 4.320 0.002 0.000 0.290 102 A C -1.666 175.930 177.584 0.019 0.000 1.086 102 A CA -0.944 51.104 52.037 0.018 0.000 0.665 102 A CB 1.327 20.341 19.000 0.024 0.000 1.279 102 A HN 0.764 nan 8.150 nan 0.000 0.423 103 N N 1.220 119.922 118.700 0.003 0.000 2.518 103 N HA 0.492 5.233 4.740 0.002 0.000 0.254 103 N C -1.233 174.249 175.510 -0.047 0.000 0.979 103 N CA -0.177 52.864 53.050 -0.017 0.000 0.930 103 N CB 1.525 39.997 38.487 -0.026 0.000 1.152 103 N HN 0.591 nan 8.380 nan 0.000 0.505 104 K N 0.522 120.892 120.400 -0.051 0.000 2.522 104 K HA 0.393 4.714 4.320 0.002 0.000 0.275 104 K C -0.882 175.654 176.600 -0.107 0.000 1.006 104 K CA -0.818 55.424 56.287 -0.076 0.000 0.890 104 K CB 1.957 34.474 32.500 0.028 0.000 1.475 104 K HN 0.367 nan 8.250 nan 0.000 0.441 105 H N 1.594 120.686 119.070 0.037 0.000 2.683 105 H HA 0.202 4.759 4.556 0.003 0.000 0.339 105 H C 0.087 175.415 175.328 -0.000 0.000 1.081 105 H CA -0.030 56.028 56.048 0.017 0.000 1.432 105 H CB 0.529 30.291 29.762 0.001 0.000 1.462 105 H HN 0.487 nan 8.280 nan 0.000 0.557 106 I N 0.513 121.135 120.570 0.088 0.000 2.566 106 I HA 0.496 4.668 4.170 0.002 0.000 0.303 106 I C -0.379 175.629 176.117 -0.182 0.000 0.983 106 I CA -0.808 60.471 61.300 -0.036 0.000 1.235 106 I CB 1.375 39.410 38.000 0.058 0.000 1.386 106 I HN 0.325 nan 8.210 nan 0.000 0.494 107 I N 5.793 126.103 120.570 -0.433 0.000 2.447 107 I HA 0.464 4.636 4.170 0.002 0.000 0.287 107 I C -0.490 175.300 176.117 -0.545 0.000 1.023 107 I CA -0.876 60.200 61.300 -0.373 0.000 1.083 107 I CB 1.918 39.748 38.000 -0.284 0.000 1.245 107 I HN 0.574 nan 8.210 nan 0.000 0.434 108 V N 2.678 122.406 119.914 -0.312 0.000 3.001 108 V HA 0.942 5.063 4.120 0.002 0.000 0.314 108 V C -0.151 175.893 176.094 -0.083 0.000 1.099 108 V CA -0.723 61.422 62.300 -0.259 0.000 0.989 108 V CB 1.777 33.471 31.823 -0.214 0.000 1.040 108 V HN 0.731 nan 8.190 nan 0.000 0.434 109 A N 1.703 124.513 122.820 -0.015 0.000 2.301 109 A HA 0.809 5.131 4.320 0.002 0.000 0.312 109 A C -0.162 177.371 177.584 -0.085 0.000 1.182 109 A CA -0.344 51.728 52.037 0.058 0.000 0.826 109 A CB 0.588 19.695 19.000 0.178 0.000 1.134 109 A HN 1.195 nan 8.150 nan 0.000 0.501 110 c N 1.299 119.813 118.600 -0.143 0.000 2.707 110 c HA 0.912 5.483 4.570 0.002 0.000 0.313 110 c C -0.238 173.514 174.090 -0.562 0.000 1.209 110 c CA -0.489 55.511 56.329 -0.550 0.000 1.635 110 c CB 1.169 43.022 42.510 -1.095 0.000 2.206 110 c HN 1.019 nan 8.230 nan 0.000 0.485 111 E N 0.575 120.467 120.200 -0.514 0.000 2.422 111 E HA 0.634 4.985 4.350 0.002 0.000 0.280 111 E C -0.404 176.213 176.600 0.029 0.000 1.091 111 E CA -0.479 55.876 56.400 -0.075 0.000 0.849 111 E CB 1.123 30.841 29.700 0.030 0.000 1.353 111 E HN 1.612 nan 8.360 nan 0.000 0.449 112 G N 0.821 109.727 108.800 0.176 0.000 2.710 112 G HA2 -0.052 3.909 3.960 0.002 0.000 0.668 112 G HA3 -0.052 3.909 3.960 0.002 0.000 0.668 112 G C -1.254 173.741 174.900 0.158 0.000 1.320 112 G CA -0.296 44.876 45.100 0.121 0.000 0.860 112 G HN 0.735 nan 8.290 nan 0.000 0.538 113 N N 1.213 119.963 118.700 0.083 0.000 2.540 113 N HA 0.577 5.318 4.740 0.002 0.000 0.275 113 N C -1.380 174.154 175.510 0.040 0.000 1.053 113 N CA -0.968 52.119 53.050 0.062 0.000 0.876 113 N CB 1.094 39.601 38.487 0.033 0.000 1.284 113 N HN 0.772 nan 8.380 nan 0.000 0.518 114 P HA 0.052 nan 4.420 nan 0.000 0.268 114 P C -0.854 176.502 177.300 0.093 0.000 1.208 114 P CA -0.083 63.049 63.100 0.052 0.000 0.777 114 P CB 0.540 32.256 31.700 0.027 0.000 0.875 115 Y N 2.619 122.879 120.300 -0.067 0.000 2.585 115 Y HA 0.312 4.863 4.550 0.002 0.000 0.354 115 Y C 0.285 176.108 175.900 -0.129 0.000 1.024 115 Y CA -0.414 57.628 58.100 -0.097 0.000 1.321 115 Y CB -0.244 38.143 38.460 -0.120 0.000 1.151 115 Y HN 0.242 nan 8.280 nan 0.000 0.525 116 V N 4.042 123.791 119.914 -0.275 0.000 3.141 116 V HA 0.744 4.865 4.120 0.002 0.000 0.312 116 V C -2.923 172.902 176.094 -0.449 0.000 1.157 116 V CA -3.403 58.711 62.300 -0.310 0.000 1.041 116 V CB 2.000 33.720 31.823 -0.171 0.000 1.071 116 V HN 0.445 nan 8.190 nan 0.000 0.441 117 P HA 0.320 nan 4.420 nan 0.000 0.271 117 P C 0.363 177.264 177.300 -0.665 0.000 1.216 117 P CA 0.227 62.839 63.100 -0.814 0.000 0.771 117 P CB 1.051 31.870 31.700 -1.468 0.000 0.864 118 V N -0.333 119.383 119.914 -0.330 0.000 3.382 118 V HA 0.404 4.525 4.120 0.002 0.000 0.296 118 V C -0.190 176.089 176.094 0.308 0.000 1.529 118 V CA 0.150 62.463 62.300 0.022 0.000 1.048 118 V CB -0.779 31.050 31.823 0.009 0.000 0.878 118 V HN 0.614 nan 8.190 nan 0.000 0.442 119 H N -0.238 118.947 119.070 0.191 0.000 3.123 119 H HA 0.554 5.112 4.556 0.003 0.000 0.346 119 H C -2.112 173.373 175.328 0.261 0.000 1.138 119 H CA -0.761 55.456 56.048 0.282 0.000 1.273 119 H CB 1.748 31.580 29.762 0.116 0.000 1.926 119 H HN 0.148 nan 8.280 nan 0.000 0.524 120 F N 4.701 124.334 119.950 -0.529 0.000 2.391 120 F HA 0.238 4.765 4.527 0.001 0.000 0.359 120 F C 0.435 175.684 175.800 -0.919 0.000 1.122 120 F CA -0.130 57.479 58.000 -0.651 0.000 1.120 120 F CB 0.995 39.348 39.000 -1.078 0.000 1.142 120 F HN 0.799 nan 8.300 nan 0.000 0.483 121 D N 3.596 123.453 120.400 -0.906 0.000 2.269 121 D HA 0.366 5.007 4.640 0.002 0.000 0.220 121 D C -0.122 176.020 176.300 -0.264 0.000 0.962 121 D CA 1.199 54.929 54.000 -0.449 0.000 0.884 121 D CB 0.468 41.164 40.800 -0.173 0.000 1.023 121 D HN 0.604 nan 8.370 nan 0.000 0.484 122 A N -1.208 121.323 122.820 -0.481 0.000 2.483 122 A HA 0.596 4.917 4.320 0.002 0.000 0.294 122 A C -1.461 176.004 177.584 -0.199 0.000 1.077 122 A CA -0.236 51.700 52.037 -0.169 0.000 0.633 122 A CB 0.818 19.772 19.000 -0.077 0.000 1.318 122 A HN 0.189 nan 8.150 nan 0.000 0.455 123 S N -0.669 115.060 115.700 0.047 0.000 2.536 123 S HA 0.878 5.349 4.470 0.002 0.000 0.287 123 S C -0.343 174.299 174.600 0.070 0.000 1.101 123 S CA 0.029 58.285 58.200 0.093 0.000 0.950 123 S CB 1.022 64.350 63.200 0.214 0.000 1.056 123 S HN 2.349 nan 8.310 nan 0.000 0.481 124 V N 0.000 119.967 119.914 0.088 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.356 62.300 0.093 0.000 1.235 124 V CB 0.000 31.857 31.823 0.057 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556