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 2op2_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPcNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDccETGSS 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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.793 122.004 120.200 0.020 0.000 2.290 2 E HA 0.152 4.502 4.350 -0.000 0.000 0.277 2 E C -0.282 176.337 176.600 0.032 0.000 1.035 2 E CA -0.249 56.166 56.400 0.026 0.000 0.873 2 E CB 0.688 30.403 29.700 0.025 0.000 1.029 2 E HN 0.558 nan 8.360 nan 0.000 0.419 3 T N 1.367 115.943 114.554 0.037 0.000 2.813 3 T HA 0.285 4.635 4.350 -0.000 0.000 0.297 3 T C 1.263 175.997 174.700 0.057 0.000 1.036 3 T CA -0.132 61.992 62.100 0.040 0.000 1.044 3 T CB 1.505 70.396 68.868 0.038 0.000 0.993 3 T HN 0.501 nan 8.240 nan 0.000 0.535 4 A N 1.222 124.075 122.820 0.055 0.000 1.933 4 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 4 A C 2.643 180.295 177.584 0.114 0.000 1.175 4 A CA 1.804 53.888 52.037 0.078 0.000 0.628 4 A CB -1.522 17.511 19.000 0.055 0.000 0.814 4 A HN 1.236 nan 8.150 nan 0.000 0.444 5 A N -0.240 122.628 122.820 0.080 0.000 1.898 5 A HA 0.211 4.531 4.320 -0.000 0.000 0.216 5 A C 2.489 180.168 177.584 0.158 0.000 1.181 5 A CA 1.923 54.016 52.037 0.093 0.000 0.620 5 A CB -0.938 18.084 19.000 0.036 0.000 0.819 5 A HN 1.017 nan 8.150 nan 0.000 0.442 6 A N -0.179 122.708 122.820 0.112 0.000 1.898 6 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 6 A C 2.128 179.780 177.584 0.112 0.000 1.181 6 A CA 1.932 54.030 52.037 0.102 0.000 0.620 6 A CB -0.440 18.599 19.000 0.064 0.000 0.819 6 A HN 0.548 nan 8.150 nan 0.000 0.442 7 K N -1.359 119.110 120.400 0.115 0.000 2.057 7 K HA -0.175 4.144 4.320 -0.000 0.000 0.207 7 K C 1.812 178.487 176.600 0.125 0.000 1.049 7 K CA 1.692 58.035 56.287 0.093 0.000 0.931 7 K CB -0.356 32.200 32.500 0.094 0.000 0.714 7 K HN 0.410 nan 8.250 nan 0.000 0.440 8 F N 2.181 122.183 119.950 0.088 0.000 2.126 8 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 8 F C 1.766 177.645 175.800 0.130 0.000 1.096 8 F CA 1.880 59.984 58.000 0.173 0.000 1.255 8 F CB -0.011 39.086 39.000 0.162 0.000 0.997 8 F HN 0.151 nan 8.300 nan 0.000 0.479 9 E N -0.083 120.256 120.200 0.232 0.000 2.051 9 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 9 E C 2.320 178.913 176.600 -0.010 0.000 0.991 9 E CA 1.255 57.723 56.400 0.114 0.000 0.799 9 E CB -0.310 29.489 29.700 0.166 0.000 0.748 9 E HN 0.386 nan 8.360 nan 0.000 0.449 10 R N 0.937 121.430 120.500 -0.012 0.000 2.081 10 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 10 R C 2.082 178.316 176.300 -0.109 0.000 1.131 10 R CA 1.528 57.607 56.100 -0.035 0.000 0.960 10 R CB 0.065 30.351 30.300 -0.024 0.000 0.856 10 R HN 0.210 nan 8.270 nan 0.000 0.436 11 Q N -1.446 118.181 119.800 -0.289 0.000 2.245 11 Q HA -0.071 4.268 4.340 -0.000 0.000 0.201 11 Q C 0.897 176.283 176.000 -1.024 0.000 0.955 11 Q CA 0.838 56.261 55.803 -0.633 0.000 0.870 11 Q CB 0.426 28.663 28.738 -0.836 0.000 0.945 11 Q HN 0.584 nan 8.270 nan 0.000 0.461 12 H N -2.085 116.689 119.070 -0.492 0.000 3.360 12 H HA 0.251 4.807 4.556 -0.000 0.000 0.262 12 H C 0.058 175.216 175.328 -0.283 0.000 1.149 12 H CA -0.014 55.655 56.048 -0.631 0.000 1.181 12 H CB 0.913 30.060 29.762 -1.025 0.000 1.564 12 H HN 0.091 nan 8.280 nan 0.000 0.565 13 M N 1.428 121.014 119.600 -0.024 0.000 2.238 13 M HA 0.220 4.700 4.480 -0.000 0.000 0.350 13 M C -0.502 175.869 176.300 0.119 0.000 1.138 13 M CA -0.181 55.159 55.300 0.066 0.000 1.040 13 M CB 1.612 34.261 32.600 0.081 0.000 1.639 13 M HN -0.021 nan 8.290 nan 0.000 0.451 14 D N 1.081 121.542 120.400 0.101 0.000 2.586 14 D HA 0.309 4.949 4.640 -0.000 0.000 0.254 14 D C 0.085 176.492 176.300 0.178 0.000 1.248 14 D CA -0.005 54.064 54.000 0.115 0.000 0.843 14 D CB 0.775 41.651 40.800 0.127 0.000 1.332 14 D HN 0.432 nan 8.370 nan 0.000 0.523 15 S N -0.259 115.514 115.700 0.123 0.000 2.414 15 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 15 S C 2.030 176.687 174.600 0.095 0.000 1.022 15 S CA 0.833 59.102 58.200 0.116 0.000 0.958 15 S CB -0.056 63.195 63.200 0.085 0.000 0.797 15 S HN 0.564 nan 8.310 nan 0.000 0.493 16 S N 1.674 117.419 115.700 0.076 0.000 2.484 16 S HA -0.120 4.350 4.470 -0.000 0.000 0.250 16 S C 0.800 175.421 174.600 0.036 0.000 0.995 16 S CA 1.133 59.361 58.200 0.047 0.000 0.967 16 S CB -0.955 62.264 63.200 0.032 0.000 0.752 16 S HN 0.651 nan 8.310 nan 0.000 0.517 17 T N -3.249 111.335 114.554 0.050 0.000 2.956 17 T HA 0.570 4.920 4.350 -0.000 0.000 0.312 17 T C 0.396 175.043 174.700 -0.088 0.000 1.151 17 T CA -0.396 61.688 62.100 -0.027 0.000 1.024 17 T CB 1.666 70.502 68.868 -0.052 0.000 1.140 17 T HN -0.098 nan 8.240 nan 0.000 0.473 18 S N 1.092 116.713 115.700 -0.132 0.000 2.428 18 S HA 0.450 4.920 4.470 -0.000 0.000 0.230 18 S C 1.048 175.430 174.600 -0.364 0.000 1.014 18 S CA 0.721 58.834 58.200 -0.145 0.000 0.957 18 S CB -0.317 62.828 63.200 -0.092 0.000 0.784 18 S HN 1.228 nan 8.310 nan 0.000 0.499 19 A N -0.091 122.387 122.820 -0.570 0.000 2.515 19 A HA 0.808 5.127 4.320 -0.000 0.000 0.299 19 A C -1.366 175.724 177.584 -0.824 0.000 1.179 19 A CA -0.205 51.360 52.037 -0.787 0.000 0.656 19 A CB 0.258 19.034 19.000 -0.373 0.000 1.306 19 A HN 0.327 nan 8.150 nan 0.000 0.459 20 A N 0.906 123.291 122.820 -0.725 0.000 3.232 20 A HA 0.528 4.848 4.320 -0.000 0.000 0.312 20 A C 0.656 178.057 177.584 -0.306 0.000 1.185 20 A CA 0.500 52.078 52.037 -0.765 0.000 1.011 20 A CB -1.097 17.273 19.000 -1.049 0.000 1.096 20 A HN 1.802 nan 8.150 nan 0.000 0.543 21 S N 0.038 115.611 115.700 -0.212 0.000 3.188 21 S HA 0.301 4.771 4.470 -0.000 0.000 0.257 21 S C 0.319 174.892 174.600 -0.045 0.000 1.163 21 S CA 0.401 58.536 58.200 -0.107 0.000 1.259 21 S CB -0.699 62.445 63.200 -0.093 0.000 0.995 21 S HN 0.867 nan 8.310 nan 0.000 0.474 22 S N 0.444 116.135 115.700 -0.014 0.000 2.543 22 S HA 0.413 4.883 4.470 -0.000 0.000 0.273 22 S C 0.708 175.354 174.600 0.076 0.000 1.152 22 S CA -0.106 58.116 58.200 0.037 0.000 0.910 22 S CB 1.120 64.356 63.200 0.059 0.000 1.105 22 S HN 0.499 nan 8.310 nan 0.000 0.465 23 S N 3.200 118.936 115.700 0.061 0.000 2.515 23 S HA -0.021 4.448 4.470 -0.000 0.000 0.231 23 S C 0.954 175.610 174.600 0.093 0.000 0.987 23 S CA 0.582 58.827 58.200 0.075 0.000 0.936 23 S CB -0.432 62.799 63.200 0.052 0.000 0.766 23 S HN 0.723 nan 8.310 nan 0.000 0.528 24 N N 0.275 119.025 118.700 0.084 0.000 2.412 24 N HA 0.042 4.782 4.740 -0.000 0.000 0.184 24 N C 1.071 176.620 175.510 0.065 0.000 1.101 24 N CA 0.414 53.502 53.050 0.064 0.000 0.881 24 N CB -0.427 38.080 38.487 0.034 0.000 0.969 24 N HN 0.541 nan 8.380 nan 0.000 0.459 25 Y N 1.975 122.263 120.300 -0.019 0.000 2.040 25 Y HA -0.348 4.202 4.550 -0.000 0.000 0.275 25 Y C 2.421 178.281 175.900 -0.068 0.000 1.171 25 Y CA 1.631 59.699 58.100 -0.053 0.000 1.123 25 Y CB -0.595 37.837 38.460 -0.047 0.000 0.963 25 Y HN 0.030 nan 8.280 nan 0.000 0.493 26 c N 0.925 119.549 118.600 0.040 0.000 2.429 26 c HA -0.187 4.383 4.570 -0.000 0.000 0.277 26 c C 2.539 176.533 174.090 -0.160 0.000 1.262 26 c CA 1.240 57.520 56.329 -0.082 0.000 1.733 26 c CB -1.410 41.170 42.510 0.117 0.000 2.010 26 c HN 0.653 nan 8.230 nan 0.000 0.483 27 N N 0.735 119.434 118.700 -0.002 0.000 2.104 27 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 27 N C 1.804 177.276 175.510 -0.065 0.000 1.024 27 N CA 1.406 54.486 53.050 0.050 0.000 0.853 27 N CB -0.503 38.035 38.487 0.086 0.000 1.008 27 N HN 0.686 nan 8.380 nan 0.000 0.424 28 Q N -0.348 119.366 119.800 -0.143 0.000 2.049 28 Q HA 0.052 4.392 4.340 -0.000 0.000 0.198 28 Q C 1.945 177.780 176.000 -0.275 0.000 0.971 28 Q CA 0.832 56.526 55.803 -0.181 0.000 0.833 28 Q CB -0.016 28.612 28.738 -0.182 0.000 0.896 28 Q HN 0.285 nan 8.270 nan 0.000 0.434 29 M N -0.125 119.183 119.600 -0.487 0.000 2.132 29 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 29 M C 2.077 178.206 176.300 -0.285 0.000 1.065 29 M CA 1.240 56.184 55.300 -0.592 0.000 1.122 29 M CB -0.635 31.197 32.600 -1.280 0.000 1.365 29 M HN 0.272 nan 8.290 nan 0.000 0.411 30 M N -0.158 119.302 119.600 -0.234 0.000 2.159 30 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 30 M C 2.085 178.327 176.300 -0.097 0.000 1.063 30 M CA 1.508 56.700 55.300 -0.180 0.000 1.110 30 M CB -1.236 31.035 32.600 -0.548 0.000 1.374 30 M HN 0.279 nan 8.290 nan 0.000 0.411 31 K N 0.397 120.745 120.400 -0.086 0.000 2.007 31 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 31 K C 2.143 178.715 176.600 -0.047 0.000 1.047 31 K CA 1.876 58.143 56.287 -0.033 0.000 0.937 31 K CB -0.008 32.478 32.500 -0.022 0.000 0.718 31 K HN 0.341 nan 8.250 nan 0.000 0.438 32 S N 0.387 116.036 115.700 -0.086 0.000 2.399 32 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 32 S C 1.593 176.157 174.600 -0.061 0.000 1.022 32 S CA 0.517 58.670 58.200 -0.079 0.000 0.983 32 S CB -0.165 62.967 63.200 -0.113 0.000 0.803 32 S HN 0.228 nan 8.310 nan 0.000 0.480 33 R N 1.846 122.312 120.500 -0.057 0.000 2.363 33 R HA 0.240 4.580 4.340 -0.000 0.000 0.236 33 R C -0.127 176.158 176.300 -0.026 0.000 0.966 33 R CA 0.075 56.159 56.100 -0.026 0.000 1.100 33 R CB -1.229 29.093 30.300 0.036 0.000 1.125 33 R HN 0.504 nan 8.270 nan 0.000 0.514 34 N N 0.324 119.011 118.700 -0.022 0.000 2.747 34 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 34 N C 0.305 175.808 175.510 -0.011 0.000 1.107 34 N CA 0.639 53.683 53.050 -0.009 0.000 0.707 34 N CB -1.682 36.800 38.487 -0.009 0.000 1.054 34 N HN 0.316 nan 8.380 nan 0.000 0.555 35 L N -0.168 121.043 121.223 -0.020 0.000 2.611 35 L HA 0.102 4.442 4.340 -0.000 0.000 0.229 35 L C 1.474 178.368 176.870 0.039 0.000 1.137 35 L CA 1.178 56.002 54.840 -0.027 0.000 0.901 35 L CB -0.073 41.932 42.059 -0.089 0.000 1.098 35 L HN 0.322 nan 8.230 nan 0.000 0.456 36 T N -5.765 108.834 114.554 0.075 0.000 3.275 36 T HA 0.094 4.444 4.350 -0.000 0.000 0.298 36 T C 1.224 176.041 174.700 0.194 0.000 0.988 36 T CA -0.454 61.744 62.100 0.163 0.000 0.936 36 T CB 0.432 69.420 68.868 0.200 0.000 1.159 36 T HN 0.062 nan 8.240 nan 0.000 0.519 37 K N 1.556 122.025 120.400 0.116 0.000 2.007 37 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 37 K C 1.069 177.762 176.600 0.155 0.000 1.047 37 K CA 1.706 58.069 56.287 0.128 0.000 0.937 37 K CB 0.091 32.626 32.500 0.059 0.000 0.718 37 K HN 0.202 nan 8.250 nan 0.000 0.438 38 D N -0.107 120.280 120.400 -0.023 0.000 2.441 38 D HA 0.057 4.697 4.640 -0.000 0.000 0.210 38 D C -0.146 175.726 176.300 -0.712 0.000 1.102 38 D CA 0.165 54.039 54.000 -0.210 0.000 0.840 38 D CB 0.747 41.473 40.800 -0.123 0.000 0.990 38 D HN 0.307 nan 8.370 nan 0.000 0.505 39 R N -1.448 118.716 120.500 -0.560 0.000 2.728 39 R HA 0.436 4.775 4.340 -0.000 0.000 0.274 39 R C -1.558 174.677 176.300 -0.108 0.000 1.032 39 R CA -0.731 55.034 56.100 -0.559 0.000 0.866 39 R CB 0.333 30.457 30.300 -0.295 0.000 1.263 39 R HN -0.209 nan 8.270 nan 0.000 0.475 40 c N 1.858 120.473 118.600 0.024 0.000 2.281 40 c HA 0.331 4.901 4.570 -0.000 0.000 0.336 40 c C 0.328 174.494 174.090 0.127 0.000 1.217 40 c CA -0.393 56.032 56.329 0.160 0.000 1.730 40 c CB -0.127 42.452 42.510 0.114 0.000 2.338 40 c HN 0.737 nan 8.230 nan 0.000 0.521 41 K N 4.694 125.187 120.400 0.156 0.000 2.436 41 K HA 0.036 4.356 4.320 -0.000 0.000 0.282 41 K C -1.521 175.192 176.600 0.189 0.000 1.044 41 K CA -0.671 55.679 56.287 0.104 0.000 1.028 41 K CB 0.682 33.206 32.500 0.040 0.000 0.919 41 K HN 0.342 nan 8.250 nan 0.000 0.474 42 P HA -0.173 nan 4.420 nan 0.000 0.214 42 P C -0.254 177.152 177.300 0.178 0.000 1.169 42 P CA 1.003 64.168 63.100 0.108 0.000 0.908 42 P CB 0.264 31.997 31.700 0.057 0.000 0.791 43 c N -2.781 115.894 118.600 0.126 0.000 2.994 43 c HA 0.689 5.259 4.570 -0.000 0.000 0.304 43 c C -0.426 173.665 174.090 0.003 0.000 1.273 43 c CA -0.429 55.961 56.329 0.102 0.000 1.537 43 c CB 1.091 43.641 42.510 0.066 0.000 2.001 43 c HN 0.168 nan 8.230 nan 0.000 0.471 44 N N -0.308 118.340 118.700 -0.087 0.000 2.446 44 N HA 0.539 5.278 4.740 -0.000 0.000 0.272 44 N C -1.476 173.809 175.510 -0.374 0.000 1.127 44 N CA -0.065 52.825 53.050 -0.267 0.000 0.896 44 N CB 1.744 39.973 38.487 -0.429 0.000 1.658 44 N HN 0.643 nan 8.380 nan 0.000 0.483 45 T N 2.494 116.736 114.554 -0.520 0.000 2.794 45 T HA 0.517 4.866 4.350 -0.000 0.000 0.280 45 T C -0.944 173.328 174.700 -0.712 0.000 0.987 45 T CA -0.110 61.636 62.100 -0.591 0.000 0.993 45 T CB 0.136 68.473 68.868 -0.885 0.000 0.939 45 T HN 0.263 nan 8.240 nan 0.000 0.449 46 F N 1.649 121.428 119.950 -0.285 0.000 2.458 46 F HA 0.535 5.062 4.527 -0.000 0.000 0.336 46 F C 0.080 175.605 175.800 -0.459 0.000 1.114 46 F CA -1.040 56.776 58.000 -0.307 0.000 0.987 46 F CB 1.499 40.405 39.000 -0.157 0.000 1.130 46 F HN 0.177 nan 8.300 nan 0.000 0.458 47 V N 3.651 123.452 119.914 -0.188 0.000 2.370 47 V HA 0.181 4.301 4.120 -0.000 0.000 0.279 47 V C -0.109 175.865 176.094 -0.200 0.000 1.029 47 V CA -0.776 61.427 62.300 -0.162 0.000 0.870 47 V CB 0.685 32.533 31.823 0.041 0.000 0.984 47 V HN 0.617 nan 8.190 nan 0.000 0.451 48 H N 4.541 123.656 119.070 0.074 0.000 2.588 48 H HA 0.504 5.060 4.556 -0.000 0.000 0.223 48 H C -0.171 175.185 175.328 0.045 0.000 1.804 48 H CA -0.173 55.901 56.048 0.043 0.000 1.269 48 H CB 0.181 29.939 29.762 -0.007 0.000 1.670 48 H HN 0.637 nan 8.280 nan 0.000 0.539 49 E N 0.568 120.846 120.200 0.131 0.000 2.433 49 E HA 0.180 4.529 4.350 -0.000 0.000 0.278 49 E C -0.159 176.500 176.600 0.099 0.000 0.976 49 E CA -0.766 55.698 56.400 0.107 0.000 0.793 49 E CB 2.008 31.768 29.700 0.099 0.000 1.311 49 E HN 0.375 nan 8.360 nan 0.000 0.460 50 S N 0.302 116.052 115.700 0.083 0.000 2.568 50 S HA -0.004 4.466 4.470 -0.000 0.000 0.282 50 S C 1.210 175.863 174.600 0.088 0.000 1.338 50 S CA -0.473 57.772 58.200 0.076 0.000 1.045 50 S CB 0.548 63.783 63.200 0.060 0.000 0.873 50 S HN 0.553 nan 8.310 nan 0.000 0.516 51 L N 2.834 124.110 121.223 0.089 0.000 2.079 51 L HA 0.004 4.344 4.340 -0.000 0.000 0.210 51 L C 2.574 179.493 176.870 0.081 0.000 1.081 51 L CA 2.397 57.300 54.840 0.104 0.000 0.752 51 L CB -1.643 40.474 42.059 0.096 0.000 0.896 51 L HN 0.963 nan 8.230 nan 0.000 0.433 52 A N -0.808 122.048 122.820 0.061 0.000 1.908 52 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 52 A C 1.999 179.610 177.584 0.045 0.000 1.181 52 A CA 1.957 54.020 52.037 0.045 0.000 0.627 52 A CB -0.855 18.168 19.000 0.038 0.000 0.818 52 A HN 0.529 nan 8.150 nan 0.000 0.445 53 D N -0.504 119.930 120.400 0.056 0.000 2.178 53 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 53 D C 2.002 178.338 176.300 0.061 0.000 0.974 53 D CA 1.248 55.283 54.000 0.058 0.000 0.841 53 D CB -0.275 40.564 40.800 0.065 0.000 0.953 53 D HN 0.236 nan 8.370 nan 0.000 0.478 54 V N 0.668 120.630 119.914 0.080 0.000 2.379 54 V HA -0.196 3.923 4.120 -0.000 0.000 0.245 54 V C 2.359 178.465 176.094 0.021 0.000 1.044 54 V CA 1.354 63.709 62.300 0.091 0.000 1.036 54 V CB -0.444 31.492 31.823 0.188 0.000 0.664 54 V HN 0.171 nan 8.190 nan 0.000 0.453 55 Q N 0.052 119.858 119.800 0.010 0.000 2.170 55 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 55 Q C 2.311 178.274 176.000 -0.061 0.000 0.976 55 Q CA 1.569 57.342 55.803 -0.050 0.000 0.858 55 Q CB -0.385 28.339 28.738 -0.023 0.000 0.907 55 Q HN 0.667 nan 8.270 nan 0.000 0.433 56 A N 0.282 123.090 122.820 -0.020 0.000 2.121 56 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 56 A C 2.151 179.711 177.584 -0.040 0.000 1.154 56 A CA 0.794 52.821 52.037 -0.016 0.000 0.679 56 A CB -0.299 18.714 19.000 0.022 0.000 0.795 56 A HN 0.207 nan 8.150 nan 0.000 0.458 57 V N -1.155 118.727 119.914 -0.053 0.000 2.759 57 V HA -0.257 3.862 4.120 -0.000 0.000 0.256 57 V C 2.211 178.204 176.094 -0.168 0.000 1.080 57 V CA 1.605 63.863 62.300 -0.070 0.000 1.101 57 V CB -1.049 30.749 31.823 -0.042 0.000 0.698 57 V HN 0.704 nan 8.190 nan 0.000 0.477 58 c N 0.894 119.335 118.600 -0.265 0.000 2.466 58 c HA -0.020 4.550 4.570 -0.000 0.000 0.283 58 c C 2.256 175.913 174.090 -0.723 0.000 1.472 58 c CA 1.110 57.106 56.329 -0.554 0.000 1.765 58 c CB -1.603 40.650 42.510 -0.428 0.000 1.724 58 c HN 0.726 nan 8.230 nan 0.000 0.560 59 S N -1.781 113.707 115.700 -0.353 0.000 2.754 59 S HA 0.250 4.719 4.470 -0.000 0.000 0.247 59 S C 0.231 174.793 174.600 -0.063 0.000 1.031 59 S CA -0.445 57.627 58.200 -0.212 0.000 1.014 59 S CB 0.007 63.159 63.200 -0.081 0.000 0.918 59 S HN 0.675 nan 8.310 nan 0.000 0.519 60 Q N 1.569 121.319 119.800 -0.085 0.000 3.076 60 Q HA 0.399 4.739 4.340 -0.000 0.000 0.212 60 Q C -0.544 175.370 176.000 -0.144 0.000 1.168 60 Q CA -0.648 55.049 55.803 -0.178 0.000 0.333 60 Q CB 0.271 28.803 28.738 -0.343 0.000 5.777 60 Q HN 0.257 nan 8.270 nan 0.000 0.315 61 K N 2.454 122.634 120.400 -0.367 0.000 2.310 61 K HA 0.136 4.456 4.320 -0.000 0.000 0.290 61 K C -0.632 175.912 176.600 -0.094 0.000 1.077 61 K CA -0.251 55.911 56.287 -0.207 0.000 0.922 61 K CB 0.208 32.528 32.500 -0.300 0.000 1.057 61 K HN 0.207 nan 8.250 nan 0.000 0.479 62 N N 3.201 121.838 118.700 -0.106 0.000 2.431 62 N HA 0.060 4.800 4.740 -0.000 0.000 0.265 62 N C -0.930 174.401 175.510 -0.298 0.000 1.184 62 N CA -0.235 52.562 53.050 -0.423 0.000 0.943 62 N CB 0.517 38.834 38.487 -0.284 0.000 1.080 62 N HN 0.345 nan 8.380 nan 0.000 0.477 63 V N 0.528 120.235 119.914 -0.344 0.000 3.078 63 V HA 0.886 5.006 4.120 -0.000 0.000 0.311 63 V C 0.084 176.055 176.094 -0.205 0.000 1.138 63 V CA -1.444 60.727 62.300 -0.215 0.000 1.007 63 V CB 1.030 32.751 31.823 -0.170 0.000 1.045 63 V HN 0.678 nan 8.190 nan 0.000 0.432 64 A N 1.120 123.857 122.820 -0.139 0.000 2.498 64 A HA 0.473 4.793 4.320 -0.000 0.000 0.239 64 A C 0.521 178.044 177.584 -0.101 0.000 1.068 64 A CA 0.098 52.069 52.037 -0.110 0.000 0.766 64 A CB -0.306 18.648 19.000 -0.076 0.000 1.003 64 A HN 1.185 nan 8.150 nan 0.000 0.497 65 c N 1.474 120.024 118.600 -0.083 0.000 2.580 65 c HA 0.251 4.821 4.570 -0.000 0.000 0.371 65 c C 2.298 176.369 174.090 -0.031 0.000 1.308 65 c CA -0.270 56.028 56.329 -0.052 0.000 2.428 65 c CB 0.742 43.235 42.510 -0.028 0.000 2.529 65 c HN 1.103 nan 8.230 nan 0.000 0.657 66 K N 1.528 121.924 120.400 -0.006 0.000 2.103 66 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 66 K C 1.323 177.922 176.600 -0.001 0.000 1.048 66 K CA 2.264 58.553 56.287 0.003 0.000 0.930 66 K CB -0.196 32.324 32.500 0.032 0.000 0.716 66 K HN 0.829 nan 8.250 nan 0.000 0.444 67 N N -0.490 118.209 118.700 -0.002 0.000 2.383 67 N HA 0.032 4.772 4.740 -0.000 0.000 0.192 67 N C 0.887 176.386 175.510 -0.018 0.000 1.141 67 N CA 0.891 53.934 53.050 -0.011 0.000 0.851 67 N CB 0.389 38.865 38.487 -0.019 0.000 0.976 67 N HN 0.385 nan 8.380 nan 0.000 0.465 68 G N -0.792 107.994 108.800 -0.023 0.000 2.179 68 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 68 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 68 G C -0.094 174.786 174.900 -0.034 0.000 0.977 68 G CA 0.300 45.382 45.100 -0.029 0.000 0.641 68 G HN 0.519 nan 8.290 nan 0.000 0.533 69 Q N -0.599 119.182 119.800 -0.032 0.000 2.535 69 Q HA 0.476 4.816 4.340 -0.000 0.000 0.228 69 Q C 1.337 177.307 176.000 -0.050 0.000 1.062 69 Q CA 0.664 56.448 55.803 -0.031 0.000 0.967 69 Q CB 0.712 29.437 28.738 -0.022 0.000 1.273 69 Q HN 0.186 nan 8.270 nan 0.000 0.554 70 T N -0.136 114.393 114.554 -0.042 0.000 3.086 70 T HA 0.019 4.369 4.350 -0.000 0.000 0.250 70 T C 0.486 175.135 174.700 -0.084 0.000 1.074 70 T CA 0.173 62.233 62.100 -0.066 0.000 0.988 70 T CB -0.050 68.796 68.868 -0.038 0.000 0.988 70 T HN 0.592 nan 8.240 nan 0.000 0.530 71 N N 0.425 119.103 118.700 -0.037 0.000 2.321 71 N HA 0.151 4.890 4.740 -0.000 0.000 0.242 71 N C -0.389 175.103 175.510 -0.029 0.000 1.141 71 N CA -0.356 52.727 53.050 0.055 0.000 0.864 71 N CB -0.958 37.624 38.487 0.159 0.000 1.100 71 N HN 0.206 nan 8.380 nan 0.000 0.510 72 c N 0.828 119.281 118.600 -0.246 0.000 2.370 72 c HA 0.577 5.147 4.570 -0.000 0.000 0.354 72 c C -0.736 173.028 174.090 -0.542 0.000 1.218 72 c CA -0.354 55.837 56.329 -0.230 0.000 2.154 72 c CB -0.492 41.918 42.510 -0.167 0.000 2.391 72 c HN 0.391 nan 8.230 nan 0.000 0.540 73 Y N 0.973 121.195 120.300 -0.130 0.000 2.457 73 Y HA 0.481 5.031 4.550 -0.000 0.000 0.343 73 Y C -0.021 175.776 175.900 -0.172 0.000 0.994 73 Y CA -0.505 57.511 58.100 -0.139 0.000 1.031 73 Y CB 1.123 39.509 38.460 -0.124 0.000 1.246 73 Y HN 0.603 nan 8.280 nan 0.000 0.449 74 Q N 2.022 121.783 119.800 -0.066 0.000 2.282 74 Q HA 0.529 4.869 4.340 -0.000 0.000 0.260 74 Q C -0.601 175.329 176.000 -0.116 0.000 0.964 74 Q CA -0.860 54.883 55.803 -0.101 0.000 0.880 74 Q CB 1.431 30.089 28.738 -0.133 0.000 1.286 74 Q HN 0.827 nan 8.270 nan 0.000 0.445 75 S N 2.703 118.383 115.700 -0.033 0.000 2.564 75 S HA 0.073 4.543 4.470 -0.000 0.000 0.278 75 S C 0.502 175.154 174.600 0.087 0.000 1.333 75 S CA -0.326 57.882 58.200 0.014 0.000 1.048 75 S CB 0.310 63.566 63.200 0.093 0.000 0.900 75 S HN 0.713 nan 8.310 nan 0.000 0.505 76 Y N 2.105 122.479 120.300 0.123 0.000 2.242 76 Y HA -0.063 4.487 4.550 -0.000 0.000 0.291 76 Y C 1.930 177.974 175.900 0.241 0.000 1.137 76 Y CA 1.036 59.209 58.100 0.122 0.000 1.181 76 Y CB -0.081 38.426 38.460 0.078 0.000 0.989 76 Y HN 0.852 nan 8.280 nan 0.000 0.527 77 S N -0.675 115.237 115.700 0.354 0.000 2.718 77 S HA 0.426 4.896 4.470 -0.000 0.000 0.300 77 S C -0.015 174.583 174.600 -0.003 0.000 1.117 77 S CA -0.590 57.731 58.200 0.202 0.000 1.002 77 S CB 1.416 64.686 63.200 0.117 0.000 1.092 77 S HN 0.174 nan 8.310 nan 0.000 0.542 78 T N -0.450 113.948 114.554 -0.259 0.000 2.910 78 T HA 0.602 4.952 4.350 -0.000 0.000 0.293 78 T C -0.132 174.514 174.700 -0.090 0.000 1.015 78 T CA -0.679 61.217 62.100 -0.340 0.000 1.094 78 T CB 0.079 68.743 68.868 -0.341 0.000 0.968 78 T HN 0.653 nan 8.240 nan 0.000 0.521 79 M N 1.925 121.505 119.600 -0.033 0.000 2.602 79 M HA 0.393 4.873 4.480 -0.000 0.000 0.312 79 M C 0.307 176.632 176.300 0.042 0.000 1.181 79 M CA -0.933 54.385 55.300 0.029 0.000 0.910 79 M CB 2.480 35.121 32.600 0.070 0.000 1.723 79 M HN 0.774 nan 8.290 nan 0.000 0.459 80 S N 3.416 119.156 115.700 0.067 0.000 2.510 80 S HA 0.544 5.014 4.470 -0.000 0.000 0.279 80 S C -0.594 174.086 174.600 0.132 0.000 1.284 80 S CA -0.555 57.705 58.200 0.100 0.000 1.059 80 S CB -0.252 63.019 63.200 0.117 0.000 0.901 80 S HN 0.571 nan 8.310 nan 0.000 0.491 81 I N 1.542 122.185 120.570 0.122 0.000 3.074 81 I HA 0.677 4.846 4.170 -0.000 0.000 0.310 81 I C -0.965 175.214 176.117 0.102 0.000 1.153 81 I CA -0.836 60.489 61.300 0.041 0.000 0.993 81 I CB 2.352 40.357 38.000 0.007 0.000 1.237 81 I HN 0.348 nan 8.210 nan 0.000 0.443 82 T N 1.789 116.374 114.554 0.051 0.000 2.809 82 T HA 0.369 4.718 4.350 -0.000 0.000 0.284 82 T C -1.157 173.614 174.700 0.118 0.000 0.992 82 T CA -0.336 61.853 62.100 0.149 0.000 0.957 82 T CB 1.046 70.079 68.868 0.274 0.000 0.942 82 T HN 0.489 nan 8.240 nan 0.000 0.439 83 D N 2.094 122.547 120.400 0.088 0.000 2.274 83 D HA 0.372 5.011 4.640 -0.000 0.000 0.239 83 D C -0.489 175.878 176.300 0.112 0.000 1.104 83 D CA -0.249 53.784 54.000 0.055 0.000 0.840 83 D CB 0.977 41.804 40.800 0.044 0.000 1.100 83 D HN 0.472 nan 8.370 nan 0.000 0.477 84 c N 3.091 121.749 118.600 0.097 0.000 2.298 84 c HA 0.601 5.171 4.570 -0.000 0.000 0.323 84 c C 0.141 174.357 174.090 0.210 0.000 1.284 84 c CA -0.668 55.749 56.329 0.147 0.000 1.577 84 c CB -0.005 42.530 42.510 0.042 0.000 2.249 84 c HN 0.598 nan 8.230 nan 0.000 0.497 85 c N 2.430 121.218 118.600 0.314 0.000 2.797 85 c HA 0.427 4.997 4.570 -0.000 0.000 0.306 85 c C 0.064 174.284 174.090 0.217 0.000 1.207 85 c CA -0.761 55.737 56.329 0.281 0.000 1.507 85 c CB 1.364 43.953 42.510 0.131 0.000 2.028 85 c HN 0.857 nan 8.230 nan 0.000 0.475 86 E N 1.459 121.645 120.200 -0.022 0.000 2.437 86 E HA 0.206 4.556 4.350 -0.000 0.000 0.263 86 E C 0.521 177.035 176.600 -0.143 0.000 1.030 86 E CA 0.416 56.612 56.400 -0.339 0.000 0.934 86 E CB 0.597 30.116 29.700 -0.303 0.000 0.943 86 E HN 0.803 nan 8.360 nan 0.000 0.444 87 T N -0.897 113.561 114.554 -0.160 0.000 2.788 87 T HA 0.219 4.569 4.350 -0.000 0.000 0.280 87 T C 1.365 176.026 174.700 -0.065 0.000 0.984 87 T CA -0.418 61.641 62.100 -0.069 0.000 0.972 87 T CB 1.265 70.101 68.868 -0.052 0.000 1.039 87 T HN 0.497 nan 8.240 nan 0.000 0.530 88 G N 0.092 108.871 108.800 -0.035 0.000 2.422 88 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 88 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 88 G C 1.583 176.463 174.900 -0.034 0.000 1.146 88 G CA 0.623 45.706 45.100 -0.028 0.000 0.769 88 G HN 0.687 nan 8.290 nan 0.000 0.547 89 S N -0.129 115.549 115.700 -0.037 0.000 2.562 89 S HA 0.167 4.636 4.470 -0.000 0.000 0.221 89 S C 1.320 175.891 174.600 -0.049 0.000 0.975 89 S CA -0.034 58.145 58.200 -0.035 0.000 0.918 89 S CB 0.050 63.233 63.200 -0.028 0.000 0.772 89 S HN 0.318 nan 8.310 nan 0.000 0.531 90 S N 2.764 118.417 115.700 -0.079 0.000 2.546 90 S HA 0.103 4.573 4.470 -0.000 0.000 0.290 90 S C -0.464 174.098 174.600 -0.062 0.000 1.262 90 S CA 0.160 58.296 58.200 -0.107 0.000 1.083 90 S CB -0.112 62.957 63.200 -0.219 0.000 0.859 90 S HN 0.239 nan 8.310 nan 0.000 0.495 91 K N 4.468 124.847 120.400 -0.035 0.000 2.601 91 K HA 0.084 4.403 4.320 -0.000 0.000 0.249 91 K C -1.219 175.402 176.600 0.035 0.000 0.966 91 K CA -0.691 55.602 56.287 0.009 0.000 0.827 91 K CB 1.362 33.862 32.500 0.001 0.000 1.178 91 K HN 0.700 nan 8.250 nan 0.000 0.437 92 Y N 5.387 125.670 120.300 -0.028 0.000 2.811 92 Y HA -0.061 4.489 4.550 -0.000 0.000 0.334 92 Y C -0.925 174.969 175.900 -0.009 0.000 1.247 92 Y CA -0.478 57.615 58.100 -0.012 0.000 1.526 92 Y CB 0.614 39.072 38.460 -0.004 0.000 1.284 92 Y HN 0.507 nan 8.280 nan 0.000 0.586 93 P HA 0.024 nan 4.420 nan 0.000 0.249 93 P C -0.991 176.109 177.300 -0.333 0.000 1.229 93 P CA 0.502 62.994 63.100 -1.014 0.000 0.788 93 P CB 0.076 31.213 31.700 -0.938 0.000 1.072 94 N N 0.246 118.840 118.700 -0.178 0.000 3.083 94 N HA 0.150 4.890 4.740 -0.000 0.000 0.260 94 N C -0.356 175.131 175.510 -0.039 0.000 1.163 94 N CA -0.340 52.660 53.050 -0.083 0.000 1.060 94 N CB -0.210 38.234 38.487 -0.071 0.000 1.345 94 N HN 0.089 nan 8.380 nan 0.000 0.515 95 c N 1.514 120.119 118.600 0.009 0.000 2.644 95 c HA 0.658 5.228 4.570 -0.000 0.000 0.417 95 c C 0.930 175.001 174.090 -0.031 0.000 1.304 95 c CA -0.622 55.706 56.329 -0.001 0.000 2.035 95 c CB -0.945 41.668 42.510 0.172 0.000 2.673 95 c HN 0.636 nan 8.230 nan 0.000 0.602 96 A N 2.760 125.445 122.820 -0.226 0.000 2.455 96 A HA 0.817 5.137 4.320 -0.000 0.000 0.300 96 A C -1.556 175.824 177.584 -0.339 0.000 1.040 96 A CA -0.401 51.565 52.037 -0.119 0.000 0.697 96 A CB 0.812 19.769 19.000 -0.071 0.000 1.265 96 A HN 0.767 nan 8.150 nan 0.000 0.407 97 Y N 0.900 121.219 120.300 0.032 0.000 2.570 97 Y HA 0.576 5.126 4.550 -0.000 0.000 0.345 97 Y C 0.129 176.058 175.900 0.049 0.000 1.014 97 Y CA -0.967 57.159 58.100 0.043 0.000 1.063 97 Y CB 1.960 40.454 38.460 0.056 0.000 1.272 97 Y HN 0.452 nan 8.280 nan 0.000 0.477 98 K N 1.596 122.127 120.400 0.219 0.000 2.235 98 K HA 0.435 4.755 4.320 -0.000 0.000 0.266 98 K C -0.919 175.786 176.600 0.176 0.000 0.980 98 K CA -0.468 55.909 56.287 0.149 0.000 0.849 98 K CB 1.601 34.158 32.500 0.095 0.000 1.098 98 K HN 0.634 nan 8.250 nan 0.000 0.445 99 T N 2.356 117.003 114.554 0.155 0.000 2.744 99 T HA 0.296 4.646 4.350 -0.000 0.000 0.291 99 T C -0.204 174.560 174.700 0.106 0.000 0.957 99 T CA -0.169 62.028 62.100 0.163 0.000 1.002 99 T CB 0.656 69.632 68.868 0.180 0.000 0.919 99 T HN 0.320 nan 8.240 nan 0.000 0.468 100 T N 3.821 118.434 114.554 0.099 0.000 2.840 100 T HA 0.376 4.726 4.350 -0.000 0.000 0.287 100 T C -0.384 174.347 174.700 0.051 0.000 0.991 100 T CA -0.713 61.425 62.100 0.062 0.000 0.964 100 T CB 1.821 70.724 68.868 0.059 0.000 0.954 100 T HN 0.398 nan 8.240 nan 0.000 0.438 101 Q N 1.928 121.742 119.800 0.023 0.000 2.259 101 Q HA 0.762 5.102 4.340 -0.000 0.000 0.246 101 Q C -0.745 175.270 176.000 0.024 0.000 0.920 101 Q CA -0.171 55.639 55.803 0.013 0.000 0.895 101 Q CB 1.026 29.746 28.738 -0.030 0.000 1.220 101 Q HN 0.936 nan 8.270 nan 0.000 0.439 102 A N 3.408 126.250 122.820 0.035 0.000 2.581 102 A HA 0.688 5.008 4.320 -0.000 0.000 0.290 102 A C -1.642 175.961 177.584 0.031 0.000 1.119 102 A CA -0.875 51.179 52.037 0.030 0.000 0.670 102 A CB 1.441 20.462 19.000 0.035 0.000 1.280 102 A HN 0.754 nan 8.150 nan 0.000 0.425 103 N N 1.112 119.821 118.700 0.015 0.000 2.519 103 N HA 0.433 5.172 4.740 -0.000 0.000 0.286 103 N C -1.521 173.971 175.510 -0.030 0.000 1.079 103 N CA -0.328 52.720 53.050 -0.003 0.000 0.878 103 N CB 1.799 40.276 38.487 -0.016 0.000 1.375 103 N HN 0.600 nan 8.380 nan 0.000 0.514 104 K N 0.731 121.115 120.400 -0.028 0.000 2.509 104 K HA 0.395 4.715 4.320 -0.000 0.000 0.266 104 K C -0.811 175.749 176.600 -0.066 0.000 0.987 104 K CA -0.824 55.437 56.287 -0.044 0.000 0.868 104 K CB 2.094 34.625 32.500 0.051 0.000 1.421 104 K HN 0.383 nan 8.250 nan 0.000 0.444 105 H N 1.614 120.710 119.070 0.044 0.000 2.764 105 H HA 0.202 4.758 4.556 -0.000 0.000 0.341 105 H C 0.184 175.518 175.328 0.009 0.000 1.072 105 H CA 0.131 56.196 56.048 0.027 0.000 1.444 105 H CB 0.636 30.404 29.762 0.010 0.000 1.458 105 H HN 0.490 nan 8.280 nan 0.000 0.572 106 I N 0.334 120.960 120.570 0.093 0.000 2.607 106 I HA 0.530 4.700 4.170 -0.000 0.000 0.305 106 I C -0.510 175.509 176.117 -0.163 0.000 0.995 106 I CA -0.949 60.325 61.300 -0.043 0.000 1.148 106 I CB 1.738 39.751 38.000 0.022 0.000 1.323 106 I HN 0.317 nan 8.210 nan 0.000 0.461 107 I N 5.688 126.034 120.570 -0.372 0.000 2.418 107 I HA 0.501 4.670 4.170 -0.000 0.000 0.287 107 I C -0.511 175.327 176.117 -0.464 0.000 1.008 107 I CA -0.945 60.166 61.300 -0.315 0.000 1.104 107 I CB 1.974 39.825 38.000 -0.248 0.000 1.264 107 I HN 0.552 nan 8.210 nan 0.000 0.438 108 V N 2.535 122.274 119.914 -0.291 0.000 2.914 108 V HA 0.908 5.028 4.120 -0.000 0.000 0.314 108 V C -0.050 175.949 176.094 -0.158 0.000 1.084 108 V CA -0.787 61.339 62.300 -0.291 0.000 0.963 108 V CB 1.709 33.355 31.823 -0.295 0.000 1.025 108 V HN 0.752 nan 8.190 nan 0.000 0.432 109 A N 1.906 124.653 122.820 -0.123 0.000 2.309 109 A HA 0.753 5.072 4.320 -0.000 0.000 0.298 109 A C -0.051 177.437 177.584 -0.159 0.000 1.165 109 A CA -0.288 51.722 52.037 -0.044 0.000 0.821 109 A CB 0.309 19.358 19.000 0.081 0.000 1.102 109 A HN 1.153 nan 8.150 nan 0.000 0.500 110 c N 1.055 119.536 118.600 -0.198 0.000 2.529 110 c HA 0.918 5.487 4.570 -0.000 0.000 0.329 110 c C 0.113 173.882 174.090 -0.534 0.000 1.194 110 c CA -0.422 55.581 56.329 -0.543 0.000 1.779 110 c CB 1.207 43.117 42.510 -1.000 0.000 2.322 110 c HN 1.012 nan 8.230 nan 0.000 0.500 111 E N -0.069 119.827 120.200 -0.507 0.000 2.401 111 E HA 0.520 4.870 4.350 -0.000 0.000 0.280 111 E C -0.190 176.411 176.600 0.001 0.000 1.039 111 E CA 0.345 56.673 56.400 -0.120 0.000 0.814 111 E CB 1.979 31.658 29.700 -0.036 0.000 1.275 111 E HN 1.436 nan 8.360 nan 0.000 0.448 112 G N 1.928 110.822 108.800 0.157 0.000 2.681 112 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 112 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 112 G C -0.882 174.112 174.900 0.157 0.000 1.353 112 G CA -0.072 45.102 45.100 0.123 0.000 0.872 112 G HN 0.687 nan 8.290 nan 0.000 0.557 113 N N 1.070 119.821 118.700 0.084 0.000 2.519 113 N HA 0.617 5.357 4.740 -0.000 0.000 0.286 113 N C -1.438 174.098 175.510 0.043 0.000 1.079 113 N CA -0.779 52.310 53.050 0.065 0.000 0.878 113 N CB 1.380 39.891 38.487 0.040 0.000 1.375 113 N HN 0.737 nan 8.380 nan 0.000 0.514 114 P HA 0.085 nan 4.420 nan 0.000 0.272 114 P C -1.002 176.353 177.300 0.093 0.000 1.230 114 P CA -0.149 62.985 63.100 0.056 0.000 0.788 114 P CB 0.511 32.230 31.700 0.032 0.000 0.949 115 Y N 2.395 122.661 120.300 -0.056 0.000 2.624 115 Y HA 0.315 4.865 4.550 0.000 0.000 0.354 115 Y C 0.206 176.043 175.900 -0.106 0.000 1.051 115 Y CA -0.228 57.825 58.100 -0.077 0.000 1.377 115 Y CB -0.344 38.058 38.460 -0.096 0.000 1.168 115 Y HN 0.243 nan 8.280 nan 0.000 0.525 116 V N 3.938 123.693 119.914 -0.265 0.000 3.141 116 V HA 0.732 4.852 4.120 -0.000 0.000 0.312 116 V C -2.938 172.908 176.094 -0.413 0.000 1.157 116 V CA -3.424 58.703 62.300 -0.288 0.000 1.041 116 V CB 1.964 33.696 31.823 -0.151 0.000 1.071 116 V HN 0.450 nan 8.190 nan 0.000 0.441 117 P HA 0.253 nan 4.420 nan 0.000 0.267 117 P C 0.451 177.355 177.300 -0.660 0.000 1.209 117 P CA 0.359 62.994 63.100 -0.776 0.000 0.763 117 P CB 0.884 31.770 31.700 -1.357 0.000 0.816 118 V N 0.040 119.724 119.914 -0.383 0.000 3.502 118 V HA 0.398 4.518 4.120 -0.000 0.000 0.288 118 V C -0.054 176.161 176.094 0.202 0.000 1.461 118 V CA 0.269 62.535 62.300 -0.056 0.000 1.029 118 V CB -0.641 31.165 31.823 -0.029 0.000 0.843 118 V HN 0.525 nan 8.190 nan 0.000 0.438 119 H N -0.154 118.938 119.070 0.037 0.000 3.086 119 H HA 0.529 5.085 4.556 -0.000 0.000 0.353 119 H C -1.950 173.525 175.328 0.245 0.000 1.134 119 H CA -1.071 55.114 56.048 0.228 0.000 1.248 119 H CB 1.802 31.615 29.762 0.084 0.000 1.878 119 H HN 0.143 nan 8.280 nan 0.000 0.527 120 F N 4.651 124.354 119.950 -0.412 0.000 2.390 120 F HA 0.206 4.733 4.527 -0.000 0.000 0.361 120 F C 0.748 176.076 175.800 -0.786 0.000 1.124 120 F CA -0.096 57.608 58.000 -0.494 0.000 1.149 120 F CB 0.680 39.076 39.000 -1.006 0.000 1.160 120 F HN 0.804 nan 8.300 nan 0.000 0.501 121 D N 3.725 123.648 120.400 -0.794 0.000 2.149 121 D HA 0.319 4.959 4.640 -0.000 0.000 0.206 121 D C -0.078 176.056 176.300 -0.277 0.000 0.967 121 D CA 1.309 55.048 54.000 -0.434 0.000 0.848 121 D CB 0.361 41.025 40.800 -0.228 0.000 0.998 121 D HN 0.607 nan 8.370 nan 0.000 0.474 122 A N -1.231 121.314 122.820 -0.458 0.000 2.522 122 A HA 0.525 4.845 4.320 -0.000 0.000 0.291 122 A C -1.498 175.982 177.584 -0.174 0.000 1.039 122 A CA -0.308 51.641 52.037 -0.147 0.000 0.643 122 A CB 0.637 19.598 19.000 -0.065 0.000 1.310 122 A HN 0.217 nan 8.150 nan 0.000 0.436 123 S N -0.178 115.566 115.700 0.074 0.000 2.532 123 S HA 0.826 5.296 4.470 -0.000 0.000 0.299 123 S C -0.618 174.030 174.600 0.080 0.000 1.105 123 S CA -0.513 57.751 58.200 0.105 0.000 1.018 123 S CB 1.245 64.589 63.200 0.241 0.000 1.021 123 S HN 1.519 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.966 119.914 0.087 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 124 V CA 0.000 62.354 62.300 0.090 0.000 1.235 124 V CB 0.000 31.845 31.823 0.037 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556