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 2p4a_1_C 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 0.000 176.613 176.600 0.022 0.000 0.988 1 K CA 0.000 56.298 56.287 0.018 0.000 0.838 1 K CB 0.000 32.511 32.500 0.018 0.000 1.064 2 E N 2.226 122.440 120.200 0.024 0.000 2.465 2 E HA -0.007 4.342 4.350 -0.001 0.000 0.260 2 E C -0.249 176.372 176.600 0.036 0.000 0.980 2 E CA 0.251 56.669 56.400 0.029 0.000 0.927 2 E CB 0.589 30.306 29.700 0.029 0.000 0.934 2 E HN 0.526 nan 8.360 nan 0.000 0.459 3 T N 1.410 115.988 114.554 0.040 0.000 2.813 3 T HA 0.306 4.655 4.350 -0.001 0.000 0.297 3 T C 1.214 175.950 174.700 0.060 0.000 1.036 3 T CA -0.224 61.903 62.100 0.045 0.000 1.044 3 T CB 1.546 70.439 68.868 0.042 0.000 0.993 3 T HN 0.510 nan 8.240 nan 0.000 0.535 4 A N 1.327 124.184 122.820 0.063 0.000 1.933 4 A HA 0.173 4.492 4.320 -0.001 0.000 0.218 4 A C 2.634 180.287 177.584 0.115 0.000 1.175 4 A CA 1.744 53.833 52.037 0.087 0.000 0.628 4 A CB -1.502 17.540 19.000 0.070 0.000 0.814 4 A HN 1.228 nan 8.150 nan 0.000 0.444 5 A N -0.179 122.691 122.820 0.083 0.000 1.898 5 A HA 0.187 4.507 4.320 -0.001 0.000 0.216 5 A C 2.491 180.164 177.584 0.149 0.000 1.181 5 A CA 2.002 54.094 52.037 0.092 0.000 0.620 5 A CB -0.950 18.075 19.000 0.042 0.000 0.819 5 A HN 1.026 nan 8.150 nan 0.000 0.442 6 A N -0.223 122.662 122.820 0.108 0.000 1.930 6 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 6 A C 2.109 179.755 177.584 0.103 0.000 1.175 6 A CA 1.900 53.995 52.037 0.098 0.000 0.627 6 A CB -0.420 18.618 19.000 0.063 0.000 0.815 6 A HN 0.568 nan 8.150 nan 0.000 0.443 7 K N -1.279 119.184 120.400 0.106 0.000 2.057 7 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 7 K C 1.784 178.451 176.600 0.112 0.000 1.049 7 K CA 1.685 58.023 56.287 0.084 0.000 0.931 7 K CB -0.364 32.189 32.500 0.088 0.000 0.714 7 K HN 0.400 nan 8.250 nan 0.000 0.440 8 F N 2.124 122.122 119.950 0.081 0.000 2.134 8 F HA -0.167 4.359 4.527 -0.001 0.000 0.299 8 F C 1.837 177.707 175.800 0.116 0.000 1.097 8 F CA 1.755 59.851 58.000 0.160 0.000 1.264 8 F CB 0.001 39.091 39.000 0.149 0.000 1.001 8 F HN 0.138 nan 8.300 nan 0.000 0.479 9 E N -0.022 120.310 120.200 0.220 0.000 2.077 9 E HA -0.270 4.079 4.350 -0.001 0.000 0.193 9 E C 2.329 178.920 176.600 -0.014 0.000 0.989 9 E CA 1.260 57.726 56.400 0.110 0.000 0.800 9 E CB -0.318 29.472 29.700 0.150 0.000 0.746 9 E HN 0.423 nan 8.360 nan 0.000 0.452 10 R N 1.014 121.501 120.500 -0.022 0.000 2.075 10 R HA -0.155 4.184 4.340 -0.001 0.000 0.232 10 R C 2.142 178.365 176.300 -0.129 0.000 1.126 10 R CA 1.495 57.568 56.100 -0.044 0.000 0.963 10 R CB 0.064 30.345 30.300 -0.030 0.000 0.858 10 R HN 0.185 nan 8.270 nan 0.000 0.435 11 Q N -1.463 118.142 119.800 -0.325 0.000 2.245 11 Q HA -0.080 4.260 4.340 -0.001 0.000 0.201 11 Q C 0.848 176.220 176.000 -1.047 0.000 0.955 11 Q CA 0.857 56.245 55.803 -0.692 0.000 0.870 11 Q CB 0.435 28.596 28.738 -0.963 0.000 0.945 11 Q HN 0.593 nan 8.270 nan 0.000 0.461 12 H N -2.302 116.451 119.070 -0.528 0.000 3.622 12 H HA 0.244 4.799 4.556 -0.001 0.000 0.259 12 H C 0.020 175.136 175.328 -0.354 0.000 1.145 12 H CA -0.040 55.587 56.048 -0.700 0.000 1.178 12 H CB 0.961 30.064 29.762 -1.099 0.000 1.542 12 H HN 0.075 nan 8.280 nan 0.000 0.586 13 M N 1.585 121.143 119.600 -0.069 0.000 2.180 13 M HA 0.209 4.688 4.480 -0.001 0.000 0.350 13 M C -0.490 175.882 176.300 0.120 0.000 1.125 13 M CA -0.218 55.110 55.300 0.046 0.000 1.031 13 M CB 1.454 34.103 32.600 0.081 0.000 1.623 13 M HN -0.022 nan 8.290 nan 0.000 0.451 14 D N 1.298 121.770 120.400 0.119 0.000 2.468 14 D HA 0.305 4.945 4.640 -0.001 0.000 0.272 14 D C 0.121 176.533 176.300 0.186 0.000 1.221 14 D CA -0.038 54.050 54.000 0.147 0.000 0.860 14 D CB 0.735 41.653 40.800 0.196 0.000 1.190 14 D HN 0.413 nan 8.370 nan 0.000 0.509 15 S N -0.259 115.517 115.700 0.126 0.000 2.555 15 S HA -0.113 4.357 4.470 -0.001 0.000 0.230 15 S C 1.993 176.650 174.600 0.094 0.000 0.978 15 S CA 0.762 59.031 58.200 0.114 0.000 0.934 15 S CB 0.023 63.274 63.200 0.086 0.000 0.766 15 S HN 0.568 nan 8.310 nan 0.000 0.533 16 S N 1.517 117.267 115.700 0.084 0.000 2.447 16 S HA -0.051 4.418 4.470 -0.001 0.000 0.233 16 S C 0.948 175.571 174.600 0.039 0.000 1.006 16 S CA 0.787 59.018 58.200 0.051 0.000 0.957 16 S CB -0.560 62.661 63.200 0.035 0.000 0.773 16 S HN 0.563 nan 8.310 nan 0.000 0.507 17 T N -1.059 113.525 114.554 0.051 0.000 2.900 17 T HA 0.597 4.946 4.350 -0.001 0.000 0.295 17 T C 0.800 175.446 174.700 -0.090 0.000 1.044 17 T CA -0.178 61.901 62.100 -0.035 0.000 0.995 17 T CB 1.812 70.635 68.868 -0.075 0.000 1.072 17 T HN 0.155 nan 8.240 nan 0.000 0.473 18 S N 0.922 116.546 115.700 -0.128 0.000 2.453 18 S HA 0.454 4.923 4.470 -0.001 0.000 0.231 18 S C 0.922 175.350 174.600 -0.288 0.000 1.005 18 S CA 0.210 58.338 58.200 -0.119 0.000 0.949 18 S CB -0.500 62.650 63.200 -0.083 0.000 0.774 18 S HN 1.560 nan 8.310 nan 0.000 0.510 19 A N 0.044 122.518 122.820 -0.576 0.000 2.511 19 A HA 0.763 5.082 4.320 -0.001 0.000 0.293 19 A C -0.880 176.159 177.584 -0.907 0.000 1.098 19 A CA -0.553 50.987 52.037 -0.828 0.000 0.643 19 A CB 0.020 18.808 19.000 -0.352 0.000 1.302 19 A HN 1.024 nan 8.150 nan 0.000 0.446 20 A N 0.290 122.614 122.820 -0.826 0.000 2.491 20 A HA 0.506 4.826 4.320 -0.001 0.000 0.261 20 A C 0.995 178.377 177.584 -0.337 0.000 1.101 20 A CA 0.705 52.240 52.037 -0.837 0.000 0.772 20 A CB 0.041 18.588 19.000 -0.756 0.000 1.043 20 A HN 1.413 nan 8.150 nan 0.000 0.501 21 S N 0.656 116.263 115.700 -0.155 0.000 2.496 21 S HA 0.142 4.611 4.470 -0.001 0.000 0.224 21 S C 0.895 175.482 174.600 -0.022 0.000 0.996 21 S CA 0.807 58.965 58.200 -0.071 0.000 0.927 21 S CB -0.322 62.861 63.200 -0.028 0.000 0.774 21 S HN 1.332 nan 8.310 nan 0.000 0.524 22 S N -0.679 115.034 115.700 0.021 0.000 2.625 22 S HA 0.361 4.831 4.470 -0.001 0.000 0.271 22 S C 0.801 175.436 174.600 0.059 0.000 1.161 22 S CA 0.087 58.306 58.200 0.032 0.000 0.820 22 S CB 1.102 64.324 63.200 0.036 0.000 1.137 22 S HN 0.155 nan 8.310 nan 0.000 0.470 23 S N 0.905 116.633 115.700 0.047 0.000 2.500 23 S HA -0.117 4.353 4.470 -0.001 0.000 0.239 23 S C 1.090 175.741 174.600 0.085 0.000 0.989 23 S CA 1.596 59.833 58.200 0.061 0.000 0.951 23 S CB -0.847 62.379 63.200 0.043 0.000 0.759 23 S HN 0.751 nan 8.310 nan 0.000 0.523 24 N N 0.017 118.764 118.700 0.079 0.000 2.336 24 N HA 0.123 4.863 4.740 -0.001 0.000 0.189 24 N C 0.949 176.504 175.510 0.075 0.000 1.113 24 N CA -0.112 52.980 53.050 0.069 0.000 0.858 24 N CB -0.444 38.064 38.487 0.034 0.000 0.970 24 N HN 0.554 nan 8.380 nan 0.000 0.471 25 Y N 0.164 120.450 120.300 -0.023 0.000 2.114 25 Y HA -0.329 4.221 4.550 -0.001 0.000 0.282 25 Y C 2.104 177.955 175.900 -0.083 0.000 1.165 25 Y CA 1.820 59.880 58.100 -0.066 0.000 1.148 25 Y CB -0.560 37.860 38.460 -0.066 0.000 0.972 25 Y HN 0.145 nan 8.280 nan 0.000 0.504 26 c N 0.853 119.535 118.600 0.136 0.000 2.446 26 c HA -0.168 4.401 4.570 -0.001 0.000 0.277 26 c C 2.512 176.549 174.090 -0.087 0.000 1.275 26 c CA 1.168 57.502 56.329 0.008 0.000 1.727 26 c CB -1.365 41.227 42.510 0.138 0.000 2.010 26 c HN 0.643 nan 8.230 nan 0.000 0.486 27 N N 0.910 119.652 118.700 0.070 0.000 2.094 27 N HA -0.169 4.571 4.740 -0.001 0.000 0.191 27 N C 1.757 177.253 175.510 -0.023 0.000 1.023 27 N CA 1.502 54.622 53.050 0.116 0.000 0.857 27 N CB -0.533 38.019 38.487 0.108 0.000 1.013 27 N HN 0.674 nan 8.380 nan 0.000 0.426 28 Q N -0.379 119.348 119.800 -0.122 0.000 2.016 28 Q HA 0.058 4.398 4.340 -0.001 0.000 0.200 28 Q C 1.989 177.825 176.000 -0.273 0.000 0.978 28 Q CA 1.014 56.707 55.803 -0.182 0.000 0.833 28 Q CB -0.018 28.591 28.738 -0.215 0.000 0.895 28 Q HN 0.284 nan 8.270 nan 0.000 0.427 29 M N -0.388 118.930 119.600 -0.471 0.000 2.236 29 M HA -0.028 4.451 4.480 -0.001 0.000 0.266 29 M C 2.048 178.188 176.300 -0.266 0.000 1.070 29 M CA 1.078 56.034 55.300 -0.574 0.000 1.137 29 M CB -0.495 31.353 32.600 -1.252 0.000 1.378 29 M HN 0.302 nan 8.290 nan 0.000 0.426 30 M N 0.085 119.564 119.600 -0.202 0.000 2.149 30 M HA -0.194 4.285 4.480 -0.001 0.000 0.261 30 M C 2.078 178.342 176.300 -0.060 0.000 1.064 30 M CA 1.583 56.796 55.300 -0.145 0.000 1.102 30 M CB -1.272 31.047 32.600 -0.468 0.000 1.369 30 M HN 0.263 nan 8.290 nan 0.000 0.408 31 K N 0.286 120.656 120.400 -0.051 0.000 2.007 31 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 31 K C 2.131 178.706 176.600 -0.041 0.000 1.047 31 K CA 1.773 58.051 56.287 -0.016 0.000 0.937 31 K CB 0.031 32.523 32.500 -0.012 0.000 0.718 31 K HN 0.357 nan 8.250 nan 0.000 0.438 32 S N 0.257 115.907 115.700 -0.083 0.000 2.423 32 S HA -0.011 4.458 4.470 -0.001 0.000 0.231 32 S C 1.564 176.126 174.600 -0.064 0.000 1.014 32 S CA 0.392 58.543 58.200 -0.081 0.000 0.965 32 S CB -0.074 63.054 63.200 -0.120 0.000 0.785 32 S HN 0.206 nan 8.310 nan 0.000 0.495 33 R N 1.716 122.181 120.500 -0.057 0.000 2.335 33 R HA 0.256 4.596 4.340 -0.001 0.000 0.223 33 R C -0.132 176.155 176.300 -0.022 0.000 0.940 33 R CA 0.039 56.123 56.100 -0.026 0.000 1.086 33 R CB -1.081 29.237 30.300 0.031 0.000 1.073 33 R HN 0.470 nan 8.270 nan 0.000 0.504 34 N N 0.315 119.006 118.700 -0.015 0.000 2.776 34 N HA -0.170 4.570 4.740 -0.001 0.000 0.250 34 N C 0.269 175.781 175.510 0.003 0.000 1.112 34 N CA 0.604 53.654 53.050 -0.001 0.000 0.733 34 N CB -1.593 36.892 38.487 -0.002 0.000 1.097 34 N HN 0.297 nan 8.380 nan 0.000 0.558 35 L N -0.190 121.032 121.223 -0.002 0.000 2.611 35 L HA 0.134 4.473 4.340 -0.001 0.000 0.229 35 L C 1.517 178.425 176.870 0.063 0.000 1.137 35 L CA 1.128 55.965 54.840 -0.004 0.000 0.901 35 L CB -0.047 41.976 42.059 -0.061 0.000 1.098 35 L HN 0.280 nan 8.230 nan 0.000 0.456 36 T N -5.996 108.618 114.554 0.099 0.000 3.231 36 T HA 0.189 4.538 4.350 -0.001 0.000 0.292 36 T C 1.185 176.021 174.700 0.227 0.000 1.001 36 T CA -0.483 61.728 62.100 0.186 0.000 0.920 36 T CB 0.349 69.342 68.868 0.208 0.000 1.140 36 T HN 0.052 nan 8.240 nan 0.000 0.525 37 K N 1.601 122.090 120.400 0.149 0.000 1.991 37 K HA -0.060 4.259 4.320 -0.001 0.000 0.212 37 K C 1.346 178.091 176.600 0.242 0.000 1.049 37 K CA 1.995 58.374 56.287 0.153 0.000 0.932 37 K CB -0.003 32.544 32.500 0.078 0.000 0.717 37 K HN 0.264 nan 8.250 nan 0.000 0.441 38 D N -0.481 119.977 120.400 0.096 0.000 2.423 38 D HA 0.054 4.693 4.640 -0.001 0.000 0.212 38 D C -0.038 175.928 176.300 -0.556 0.000 1.060 38 D CA 0.370 54.320 54.000 -0.083 0.000 0.872 38 D CB 0.616 41.372 40.800 -0.073 0.000 1.012 38 D HN 0.174 nan 8.370 nan 0.000 0.503 39 R N -1.318 118.957 120.500 -0.376 0.000 2.728 39 R HA 0.478 4.817 4.340 -0.001 0.000 0.274 39 R C -1.350 174.943 176.300 -0.011 0.000 1.030 39 R CA -0.681 55.151 56.100 -0.447 0.000 0.876 39 R CB 0.277 30.412 30.300 -0.275 0.000 1.259 39 R HN -0.235 nan 8.270 nan 0.000 0.468 40 c N 1.642 120.293 118.600 0.085 0.000 2.464 40 c HA 0.318 4.887 4.570 -0.001 0.000 0.370 40 c C 0.314 174.494 174.090 0.150 0.000 1.267 40 c CA -0.343 56.093 56.329 0.179 0.000 1.781 40 c CB -0.472 42.104 42.510 0.111 0.000 2.431 40 c HN 0.718 nan 8.230 nan 0.000 0.556 41 K N 4.916 125.429 120.400 0.187 0.000 2.419 41 K HA 0.041 4.361 4.320 -0.001 0.000 0.282 41 K C -1.489 175.246 176.600 0.225 0.000 1.056 41 K CA -0.673 55.697 56.287 0.139 0.000 1.035 41 K CB 0.721 33.261 32.500 0.067 0.000 0.921 41 K HN 0.389 nan 8.250 nan 0.000 0.472 42 P HA -0.127 nan 4.420 nan 0.000 0.217 42 P C -0.252 177.167 177.300 0.197 0.000 1.151 42 P CA 0.598 63.784 63.100 0.144 0.000 0.828 42 P CB 0.110 31.855 31.700 0.074 0.000 0.788 43 V N -3.879 116.119 119.914 0.140 0.000 2.971 43 V HA 0.804 4.924 4.120 -0.001 0.000 0.309 43 V C -1.316 174.784 176.094 0.010 0.000 1.130 43 V CA -1.138 61.222 62.300 0.099 0.000 0.964 43 V CB 2.133 34.002 31.823 0.076 0.000 1.029 43 V HN -0.079 nan 8.190 nan 0.000 0.427 44 N N 0.811 119.467 118.700 -0.075 0.000 2.636 44 N HA 0.694 5.433 4.740 -0.001 0.000 0.261 44 N C -1.332 173.973 175.510 -0.343 0.000 1.195 44 N CA -0.155 52.750 53.050 -0.242 0.000 0.902 44 N CB 2.723 40.968 38.487 -0.403 0.000 1.627 44 N HN 0.965 nan 8.380 nan 0.000 0.491 45 T N 1.999 116.227 114.554 -0.544 0.000 2.841 45 T HA 0.552 4.901 4.350 -0.001 0.000 0.283 45 T C -1.127 173.119 174.700 -0.757 0.000 1.000 45 T CA -0.204 61.519 62.100 -0.629 0.000 0.977 45 T CB 0.284 68.580 68.868 -0.954 0.000 0.979 45 T HN 0.250 nan 8.240 nan 0.000 0.446 46 F N 1.575 121.337 119.950 -0.312 0.000 2.443 46 F HA 0.603 5.129 4.527 -0.001 0.000 0.335 46 F C 0.071 175.564 175.800 -0.511 0.000 1.104 46 F CA -0.969 56.835 58.000 -0.327 0.000 1.013 46 F CB 1.457 40.376 39.000 -0.135 0.000 1.136 46 F HN 0.169 nan 8.300 nan 0.000 0.470 47 V N 3.259 123.018 119.914 -0.259 0.000 2.398 47 V HA 0.248 4.368 4.120 -0.001 0.000 0.286 47 V C -0.179 175.754 176.094 -0.268 0.000 1.026 47 V CA -0.808 61.351 62.300 -0.235 0.000 0.868 47 V CB 1.169 32.991 31.823 -0.001 0.000 0.982 47 V HN 0.654 nan 8.190 nan 0.000 0.443 48 H N 3.591 122.696 119.070 0.059 0.000 2.499 48 H HA 0.481 5.036 4.556 -0.001 0.000 0.262 48 H C -0.135 175.216 175.328 0.038 0.000 1.363 48 H CA -0.230 55.839 56.048 0.035 0.000 1.072 48 H CB 0.322 30.076 29.762 -0.014 0.000 1.602 48 H HN 0.620 nan 8.280 nan 0.000 0.526 49 E N 0.625 120.895 120.200 0.117 0.000 2.393 49 E HA 0.243 4.592 4.350 -0.001 0.000 0.265 49 E C 0.102 176.757 176.600 0.092 0.000 0.941 49 E CA -0.825 55.633 56.400 0.097 0.000 0.801 49 E CB 1.710 31.462 29.700 0.086 0.000 1.313 49 E HN 0.297 nan 8.360 nan 0.000 0.435 50 S N 0.144 115.891 115.700 0.077 0.000 2.573 50 S HA -0.006 4.463 4.470 -0.001 0.000 0.277 50 S C 1.234 175.884 174.600 0.083 0.000 1.346 50 S CA -0.508 57.735 58.200 0.072 0.000 1.034 50 S CB 0.535 63.769 63.200 0.056 0.000 0.879 50 S HN 0.527 nan 8.310 nan 0.000 0.528 51 L N 2.638 123.912 121.223 0.084 0.000 2.043 51 L HA -0.053 4.287 4.340 -0.001 0.000 0.212 51 L C 2.601 179.515 176.870 0.072 0.000 1.075 51 L CA 2.477 57.374 54.840 0.095 0.000 0.752 51 L CB -1.590 40.520 42.059 0.086 0.000 0.891 51 L HN 0.967 nan 8.230 nan 0.000 0.432 52 A N -0.944 121.909 122.820 0.054 0.000 1.908 52 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 52 A C 2.009 179.617 177.584 0.040 0.000 1.181 52 A CA 1.953 54.013 52.037 0.039 0.000 0.627 52 A CB -0.856 18.164 19.000 0.033 0.000 0.818 52 A HN 0.528 nan 8.150 nan 0.000 0.445 53 D N -0.490 119.941 120.400 0.052 0.000 2.144 53 D HA -0.079 4.560 4.640 -0.001 0.000 0.200 53 D C 2.035 178.373 176.300 0.064 0.000 0.978 53 D CA 1.325 55.360 54.000 0.057 0.000 0.833 53 D CB -0.290 40.550 40.800 0.065 0.000 0.961 53 D HN 0.233 nan 8.370 nan 0.000 0.470 54 V N 0.637 120.599 119.914 0.080 0.000 2.379 54 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 54 V C 2.371 178.482 176.094 0.028 0.000 1.044 54 V CA 1.395 63.752 62.300 0.095 0.000 1.036 54 V CB -0.491 31.441 31.823 0.181 0.000 0.664 54 V HN 0.165 nan 8.190 nan 0.000 0.453 55 Q N 0.119 119.924 119.800 0.008 0.000 2.170 55 Q HA -0.153 4.187 4.340 -0.001 0.000 0.203 55 Q C 2.337 178.303 176.000 -0.058 0.000 0.976 55 Q CA 1.646 57.418 55.803 -0.053 0.000 0.858 55 Q CB -0.428 28.293 28.738 -0.029 0.000 0.907 55 Q HN 0.667 nan 8.270 nan 0.000 0.433 56 A N 0.346 123.154 122.820 -0.020 0.000 2.070 56 A HA -0.113 4.206 4.320 -0.001 0.000 0.220 56 A C 2.225 179.791 177.584 -0.030 0.000 1.159 56 A CA 0.941 52.966 52.037 -0.021 0.000 0.656 56 A CB -0.459 18.544 19.000 0.006 0.000 0.800 56 A HN 0.218 nan 8.150 nan 0.000 0.453 57 V N -0.899 119.004 119.914 -0.018 0.000 2.568 57 V HA -0.317 3.802 4.120 -0.001 0.000 0.253 57 V C 2.375 178.421 176.094 -0.080 0.000 1.072 57 V CA 1.841 64.144 62.300 0.006 0.000 1.084 57 V CB -1.170 30.673 31.823 0.034 0.000 0.676 57 V HN 0.720 nan 8.190 nan 0.000 0.469 58 c N -0.107 118.359 118.600 -0.223 0.000 2.430 58 c HA -0.065 4.504 4.570 -0.001 0.000 0.288 58 c C 2.550 176.320 174.090 -0.533 0.000 1.448 58 c CA 1.125 57.134 56.329 -0.533 0.000 1.784 58 c CB -1.321 40.926 42.510 -0.438 0.000 1.776 58 c HN 0.568 nan 8.230 nan 0.000 0.547 59 S N -0.511 115.055 115.700 -0.223 0.000 2.557 59 S HA 0.102 4.571 4.470 -0.001 0.000 0.223 59 S C 0.777 175.358 174.600 -0.032 0.000 0.969 59 S CA 0.020 58.146 58.200 -0.122 0.000 0.927 59 S CB 0.181 63.340 63.200 -0.069 0.000 0.806 59 S HN 0.706 nan 8.310 nan 0.000 0.489 60 Q N 1.112 120.933 119.800 0.035 0.000 2.994 60 Q HA 0.363 4.702 4.340 -0.001 0.000 0.189 60 Q C -0.059 176.076 176.000 0.225 0.000 1.108 60 Q CA -0.789 55.079 55.803 0.107 0.000 0.683 60 Q CB 0.383 29.196 28.738 0.125 0.000 3.959 60 Q HN 0.041 nan 8.270 nan 0.000 0.357 61 K N 2.075 122.596 120.400 0.201 0.000 2.412 61 K HA -0.009 4.310 4.320 -0.001 0.000 0.284 61 K C -0.468 176.211 176.600 0.132 0.000 1.046 61 K CA 0.151 56.529 56.287 0.151 0.000 0.999 61 K CB 0.133 32.690 32.500 0.095 0.000 0.941 61 K HN 0.414 nan 8.250 nan 0.000 0.474 62 N N 3.626 122.350 118.700 0.039 0.000 2.475 62 N HA 0.108 4.848 4.740 -0.001 0.000 0.267 62 N C -0.737 174.640 175.510 -0.222 0.000 1.169 62 N CA -0.515 52.363 53.050 -0.287 0.000 0.947 62 N CB 0.668 39.048 38.487 -0.178 0.000 1.061 62 N HN 0.351 nan 8.380 nan 0.000 0.466 63 V N 0.380 120.123 119.914 -0.284 0.000 3.130 63 V HA 0.816 4.935 4.120 -0.001 0.000 0.310 63 V C -0.168 175.823 176.094 -0.172 0.000 1.158 63 V CA -1.201 60.998 62.300 -0.168 0.000 1.029 63 V CB 0.980 32.734 31.823 -0.115 0.000 1.057 63 V HN 0.688 nan 8.190 nan 0.000 0.436 64 A N 0.631 123.383 122.820 -0.112 0.000 2.407 64 A HA 0.598 4.917 4.320 -0.001 0.000 0.248 64 A C 0.352 177.888 177.584 -0.081 0.000 1.082 64 A CA -0.075 51.907 52.037 -0.091 0.000 0.785 64 A CB -0.028 18.935 19.000 -0.062 0.000 1.020 64 A HN 1.203 nan 8.150 nan 0.000 0.489 65 c N 1.216 119.775 118.600 -0.067 0.000 2.459 65 c HA 0.276 4.845 4.570 -0.001 0.000 0.374 65 c C 1.958 176.032 174.090 -0.027 0.000 1.241 65 c CA -0.562 55.742 56.329 -0.042 0.000 2.352 65 c CB 0.655 43.142 42.510 -0.039 0.000 2.490 65 c HN 1.052 nan 8.230 nan 0.000 0.583 66 K N 1.682 122.080 120.400 -0.004 0.000 2.152 66 K HA -0.172 4.147 4.320 -0.001 0.000 0.206 66 K C 1.391 177.988 176.600 -0.005 0.000 1.048 66 K CA 1.863 58.153 56.287 0.004 0.000 0.933 66 K CB -0.135 32.385 32.500 0.033 0.000 0.721 66 K HN 0.769 nan 8.250 nan 0.000 0.447 67 N N -0.458 118.231 118.700 -0.019 0.000 2.383 67 N HA 0.003 4.742 4.740 -0.001 0.000 0.192 67 N C 0.899 176.390 175.510 -0.031 0.000 1.141 67 N CA 0.930 53.962 53.050 -0.030 0.000 0.851 67 N CB 0.608 39.062 38.487 -0.055 0.000 0.976 67 N HN 0.248 nan 8.380 nan 0.000 0.465 68 G N -0.696 108.085 108.800 -0.030 0.000 2.195 68 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.246 68 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.246 68 G C -0.146 174.733 174.900 -0.035 0.000 0.984 68 G CA 0.135 45.217 45.100 -0.030 0.000 0.633 68 G HN 0.505 nan 8.290 nan 0.000 0.525 69 Q N 0.239 120.015 119.800 -0.041 0.000 2.474 69 Q HA 0.436 4.775 4.340 -0.001 0.000 0.256 69 Q C 1.475 177.445 176.000 -0.050 0.000 1.048 69 Q CA 1.017 56.796 55.803 -0.040 0.000 0.922 69 Q CB 0.456 29.168 28.738 -0.043 0.000 1.288 69 Q HN 0.509 nan 8.270 nan 0.000 0.484 70 T N -2.746 111.779 114.554 -0.048 0.000 3.132 70 T HA 0.061 4.410 4.350 -0.001 0.000 0.274 70 T C 0.326 174.961 174.700 -0.108 0.000 1.011 70 T CA -0.459 61.594 62.100 -0.077 0.000 0.899 70 T CB -0.041 68.793 68.868 -0.057 0.000 1.089 70 T HN 0.616 nan 8.240 nan 0.000 0.543 71 N N 0.786 119.448 118.700 -0.064 0.000 2.451 71 N HA 0.172 4.912 4.740 -0.001 0.000 0.264 71 N C -0.412 175.039 175.510 -0.099 0.000 1.167 71 N CA -0.417 52.630 53.050 -0.004 0.000 0.898 71 N CB -0.683 37.902 38.487 0.163 0.000 1.176 71 N HN 0.273 nan 8.380 nan 0.000 0.507 72 c N 0.345 118.765 118.600 -0.299 0.000 2.358 72 c HA 0.616 5.185 4.570 -0.001 0.000 0.354 72 c C -0.660 173.077 174.090 -0.589 0.000 1.183 72 c CA -0.318 55.864 56.329 -0.245 0.000 2.150 72 c CB 0.002 42.429 42.510 -0.139 0.000 2.361 72 c HN 0.465 nan 8.230 nan 0.000 0.535 73 Y N 0.431 120.700 120.300 -0.052 0.000 2.470 73 Y HA 0.455 5.004 4.550 -0.001 0.000 0.341 73 Y C -0.152 175.723 175.900 -0.042 0.000 1.021 73 Y CA -0.455 57.627 58.100 -0.030 0.000 1.025 73 Y CB 1.222 39.670 38.460 -0.021 0.000 1.266 73 Y HN 0.605 nan 8.280 nan 0.000 0.448 74 Q N 2.112 121.978 119.800 0.110 0.000 2.316 74 Q HA 0.510 4.849 4.340 -0.001 0.000 0.264 74 Q C -0.619 175.463 176.000 0.136 0.000 0.987 74 Q CA -0.895 54.950 55.803 0.069 0.000 0.852 74 Q CB 1.404 30.149 28.738 0.012 0.000 1.287 74 Q HN 0.798 nan 8.270 nan 0.000 0.448 75 S N 3.016 118.811 115.700 0.158 0.000 2.537 75 S HA -0.048 4.421 4.470 -0.001 0.000 0.286 75 S C 0.632 175.423 174.600 0.318 0.000 1.299 75 S CA -0.367 57.960 58.200 0.211 0.000 1.067 75 S CB 0.422 63.725 63.200 0.172 0.000 0.864 75 S HN 0.821 nan 8.310 nan 0.000 0.494 76 Y N 3.793 124.185 120.300 0.153 0.000 2.165 76 Y HA -0.075 4.475 4.550 -0.001 0.000 0.286 76 Y C 1.063 177.111 175.900 0.247 0.000 1.155 76 Y CA 1.437 59.626 58.100 0.148 0.000 1.164 76 Y CB 0.028 38.541 38.460 0.088 0.000 0.978 76 Y HN 0.700 nan 8.280 nan 0.000 0.513 77 S N -0.092 115.707 115.700 0.164 0.000 2.651 77 S HA 0.258 4.727 4.470 -0.001 0.000 0.291 77 S C -0.250 174.217 174.600 -0.223 0.000 1.141 77 S CA -0.394 57.797 58.200 -0.016 0.000 1.027 77 S CB 1.276 64.487 63.200 0.017 0.000 1.043 77 S HN 0.367 nan 8.310 nan 0.000 0.530 78 T N 0.562 114.806 114.554 -0.517 0.000 2.903 78 T HA 0.417 4.766 4.350 -0.001 0.000 0.314 78 T C -0.117 174.471 174.700 -0.187 0.000 1.078 78 T CA -0.172 61.612 62.100 -0.527 0.000 1.114 78 T CB -0.118 68.511 68.868 -0.398 0.000 0.987 78 T HN 0.476 nan 8.240 nan 0.000 0.548 79 M N 1.578 121.115 119.600 -0.104 0.000 2.591 79 M HA 0.372 4.851 4.480 -0.001 0.000 0.306 79 M C 0.195 176.502 176.300 0.012 0.000 1.190 79 M CA -0.908 54.385 55.300 -0.012 0.000 0.889 79 M CB 2.574 35.197 32.600 0.038 0.000 1.728 79 M HN 0.749 nan 8.290 nan 0.000 0.458 80 S N 3.204 118.932 115.700 0.048 0.000 2.465 80 S HA 0.540 5.010 4.470 -0.001 0.000 0.280 80 S C -0.620 174.059 174.600 0.131 0.000 1.232 80 S CA -0.576 57.680 58.200 0.092 0.000 1.066 80 S CB -0.411 62.858 63.200 0.115 0.000 0.929 80 S HN 0.541 nan 8.310 nan 0.000 0.494 81 I N 1.850 122.487 120.570 0.110 0.000 3.042 81 I HA 0.716 4.885 4.170 -0.001 0.000 0.310 81 I C -0.810 175.358 176.117 0.085 0.000 1.117 81 I CA -0.834 60.476 61.300 0.017 0.000 1.003 81 I CB 2.446 40.441 38.000 -0.008 0.000 1.228 81 I HN 0.308 nan 8.210 nan 0.000 0.443 82 T N 1.625 116.198 114.554 0.032 0.000 2.812 82 T HA 0.361 4.711 4.350 -0.001 0.000 0.282 82 T C -1.060 173.679 174.700 0.064 0.000 0.990 82 T CA -0.393 61.760 62.100 0.088 0.000 0.960 82 T CB 1.101 70.043 68.868 0.125 0.000 0.948 82 T HN 0.494 nan 8.240 nan 0.000 0.438 83 D N 1.824 122.254 120.400 0.050 0.000 2.225 83 D HA 0.364 5.004 4.640 -0.001 0.000 0.248 83 D C -0.440 175.914 176.300 0.089 0.000 1.096 83 D CA -0.218 53.803 54.000 0.034 0.000 0.863 83 D CB 1.160 41.983 40.800 0.037 0.000 1.156 83 D HN 0.490 nan 8.370 nan 0.000 0.450 84 c N 2.782 121.429 118.600 0.077 0.000 2.298 84 c HA 0.551 5.120 4.570 -0.001 0.000 0.323 84 c C 0.470 174.673 174.090 0.190 0.000 1.284 84 c CA -0.814 55.591 56.329 0.127 0.000 1.577 84 c CB 0.367 42.877 42.510 0.000 0.000 2.249 84 c HN 0.508 nan 8.230 nan 0.000 0.497 85 R N 2.325 122.995 120.500 0.283 0.000 2.476 85 R HA 0.308 4.648 4.340 -0.001 0.000 0.305 85 R C -0.300 176.144 176.300 0.239 0.000 0.965 85 R CA -0.274 55.970 56.100 0.240 0.000 0.867 85 R CB 0.933 31.310 30.300 0.128 0.000 1.176 85 R HN 0.895 nan 8.270 nan 0.000 0.447 86 E N 2.604 122.877 120.200 0.122 0.000 2.465 86 E HA -0.044 4.306 4.350 -0.001 0.000 0.260 86 E C -0.279 176.241 176.600 -0.133 0.000 0.980 86 E CA 0.320 56.564 56.400 -0.261 0.000 0.927 86 E CB 0.716 30.268 29.700 -0.246 0.000 0.934 86 E HN 0.651 nan 8.360 nan 0.000 0.459 87 T N 0.917 115.371 114.554 -0.165 0.000 2.816 87 T HA 0.263 4.612 4.350 -0.001 0.000 0.282 87 T C 1.300 175.959 174.700 -0.068 0.000 0.993 87 T CA -0.320 61.735 62.100 -0.075 0.000 0.994 87 T CB 1.493 70.326 68.868 -0.058 0.000 1.025 87 T HN 0.484 nan 8.240 nan 0.000 0.529 88 G N 0.088 108.866 108.800 -0.036 0.000 2.470 88 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.220 88 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.220 88 G C 1.420 176.302 174.900 -0.031 0.000 1.121 88 G CA 0.469 45.552 45.100 -0.027 0.000 0.766 88 G HN 0.700 nan 8.290 nan 0.000 0.553 89 S N -0.286 115.391 115.700 -0.037 0.000 2.575 89 S HA 0.222 4.692 4.470 -0.001 0.000 0.215 89 S C 1.169 175.742 174.600 -0.046 0.000 0.966 89 S CA -0.246 57.934 58.200 -0.033 0.000 0.911 89 S CB 0.271 63.455 63.200 -0.026 0.000 0.780 89 S HN 0.293 nan 8.310 nan 0.000 0.514 90 S N 2.495 118.150 115.700 -0.075 0.000 2.537 90 S HA 0.182 4.652 4.470 -0.001 0.000 0.286 90 S C -0.244 174.327 174.600 -0.048 0.000 1.299 90 S CA -0.012 58.130 58.200 -0.097 0.000 1.067 90 S CB 0.210 63.295 63.200 -0.190 0.000 0.864 90 S HN 0.333 nan 8.310 nan 0.000 0.494 91 K N 4.631 125.015 120.400 -0.027 0.000 2.604 91 K HA 0.147 4.466 4.320 -0.001 0.000 0.247 91 K C -1.175 175.445 176.600 0.035 0.000 0.956 91 K CA -0.746 55.550 56.287 0.014 0.000 0.896 91 K CB 0.720 33.223 32.500 0.004 0.000 1.131 91 K HN 0.756 nan 8.250 nan 0.000 0.440 92 Y N 6.214 126.498 120.300 -0.027 0.000 2.987 92 Y HA -0.073 4.476 4.550 -0.001 0.000 0.339 92 Y C -1.543 174.353 175.900 -0.006 0.000 1.272 92 Y CA -0.283 57.811 58.100 -0.010 0.000 1.562 92 Y CB 0.771 39.229 38.460 -0.003 0.000 1.253 92 Y HN 0.544 nan 8.280 nan 0.000 0.604 93 P HA 0.026 nan 4.420 nan 0.000 0.255 93 P C -0.729 176.401 177.300 -0.283 0.000 1.248 93 P CA 0.391 62.949 63.100 -0.903 0.000 0.807 93 P CB 0.324 31.506 31.700 -0.862 0.000 1.150 94 N N 0.753 119.354 118.700 -0.165 0.000 3.245 94 N HA 0.079 4.818 4.740 -0.001 0.000 0.296 94 N C -0.242 175.247 175.510 -0.035 0.000 1.254 94 N CA -0.048 52.957 53.050 -0.075 0.000 1.190 94 N CB -0.308 38.139 38.487 -0.066 0.000 1.460 94 N HN 0.123 nan 8.380 nan 0.000 0.538 95 c N 1.276 119.881 118.600 0.009 0.000 2.632 95 c HA 0.516 5.086 4.570 -0.001 0.000 0.415 95 c C 1.092 175.144 174.090 -0.063 0.000 1.332 95 c CA -0.674 55.652 56.329 -0.005 0.000 1.874 95 c CB -0.805 41.803 42.510 0.163 0.000 2.596 95 c HN 0.553 nan 8.230 nan 0.000 0.590 96 A N 3.565 126.215 122.820 -0.283 0.000 2.365 96 A HA 0.851 5.170 4.320 -0.001 0.000 0.318 96 A C -1.410 175.907 177.584 -0.445 0.000 1.091 96 A CA -0.348 51.573 52.037 -0.194 0.000 0.763 96 A CB 0.750 19.689 19.000 -0.102 0.000 1.248 96 A HN 0.806 nan 8.150 nan 0.000 0.442 97 Y N 0.371 120.693 120.300 0.036 0.000 2.492 97 Y HA 0.488 5.037 4.550 -0.001 0.000 0.346 97 Y C 0.179 176.109 175.900 0.050 0.000 0.997 97 Y CA -0.651 57.478 58.100 0.048 0.000 1.025 97 Y CB 2.293 40.792 38.460 0.065 0.000 1.263 97 Y HN 0.718 nan 8.280 nan 0.000 0.454 98 K N 1.465 121.983 120.400 0.197 0.000 2.258 98 K HA 0.384 4.704 4.320 -0.001 0.000 0.284 98 K C -0.848 175.857 176.600 0.173 0.000 1.051 98 K CA -0.171 56.204 56.287 0.146 0.000 0.923 98 K CB 0.610 33.167 32.500 0.096 0.000 1.046 98 K HN 0.687 nan 8.250 nan 0.000 0.474 99 T N 3.390 118.032 114.554 0.147 0.000 2.744 99 T HA 0.217 4.566 4.350 -0.001 0.000 0.291 99 T C -0.833 173.919 174.700 0.087 0.000 0.957 99 T CA -0.302 61.882 62.100 0.141 0.000 1.002 99 T CB 1.166 70.125 68.868 0.151 0.000 0.919 99 T HN 0.538 nan 8.240 nan 0.000 0.468 100 T N 3.842 118.440 114.554 0.074 0.000 2.864 100 T HA 0.321 4.670 4.350 -0.001 0.000 0.299 100 T C -0.289 174.427 174.700 0.028 0.000 1.011 100 T CA -0.742 61.385 62.100 0.045 0.000 0.975 100 T CB 1.560 70.458 68.868 0.049 0.000 0.962 100 T HN 0.444 nan 8.240 nan 0.000 0.448 101 Q N 2.410 122.211 119.800 0.002 0.000 2.327 101 Q HA 0.673 5.012 4.340 -0.001 0.000 0.254 101 Q C -0.703 175.302 176.000 0.009 0.000 0.952 101 Q CA -0.095 55.703 55.803 -0.009 0.000 0.884 101 Q CB 0.671 29.380 28.738 -0.049 0.000 1.224 101 Q HN 0.891 nan 8.270 nan 0.000 0.422 102 A N 3.695 126.528 122.820 0.021 0.000 2.593 102 A HA 0.733 5.053 4.320 -0.001 0.000 0.290 102 A C -1.478 176.117 177.584 0.019 0.000 1.126 102 A CA -0.960 51.089 52.037 0.020 0.000 0.695 102 A CB 1.538 20.556 19.000 0.030 0.000 1.290 102 A HN 0.843 nan 8.150 nan 0.000 0.414 103 N N 0.351 119.054 118.700 0.004 0.000 2.540 103 N HA 0.538 5.277 4.740 -0.001 0.000 0.275 103 N C -1.225 174.261 175.510 -0.040 0.000 1.053 103 N CA -0.371 52.668 53.050 -0.018 0.000 0.876 103 N CB 1.676 40.145 38.487 -0.030 0.000 1.284 103 N HN 0.564 nan 8.380 nan 0.000 0.518 104 K N 0.350 120.723 120.400 -0.045 0.000 2.509 104 K HA 0.399 4.718 4.320 -0.001 0.000 0.266 104 K C -1.117 175.427 176.600 -0.093 0.000 0.987 104 K CA -0.882 55.383 56.287 -0.037 0.000 0.868 104 K CB 1.789 34.320 32.500 0.051 0.000 1.421 104 K HN 0.421 nan 8.250 nan 0.000 0.444 105 H N 1.830 120.915 119.070 0.025 0.000 2.722 105 H HA 0.176 4.731 4.556 -0.001 0.000 0.328 105 H C 0.130 175.473 175.328 0.025 0.000 1.067 105 H CA 0.017 56.078 56.048 0.021 0.000 1.447 105 H CB 0.504 30.266 29.762 0.001 0.000 1.469 105 H HN 0.470 nan 8.280 nan 0.000 0.544 106 I N 0.579 121.222 120.570 0.121 0.000 2.566 106 I HA 0.475 4.644 4.170 -0.001 0.000 0.303 106 I C -0.363 175.698 176.117 -0.094 0.000 0.983 106 I CA -0.786 60.525 61.300 0.019 0.000 1.235 106 I CB 1.242 39.311 38.000 0.115 0.000 1.386 106 I HN 0.331 nan 8.210 nan 0.000 0.494 107 I N 5.706 126.090 120.570 -0.310 0.000 2.418 107 I HA 0.472 4.641 4.170 -0.001 0.000 0.287 107 I C -0.495 175.385 176.117 -0.395 0.000 1.008 107 I CA -0.905 60.246 61.300 -0.248 0.000 1.104 107 I CB 1.950 39.838 38.000 -0.186 0.000 1.264 107 I HN 0.559 nan 8.210 nan 0.000 0.438 108 V N 2.727 122.514 119.914 -0.212 0.000 2.823 108 V HA 0.913 5.033 4.120 -0.001 0.000 0.312 108 V C -0.072 175.986 176.094 -0.060 0.000 1.072 108 V CA -0.765 61.419 62.300 -0.194 0.000 0.937 108 V CB 1.676 33.380 31.823 -0.198 0.000 1.013 108 V HN 0.742 nan 8.190 nan 0.000 0.430 109 A N 2.140 124.954 122.820 -0.010 0.000 2.309 109 A HA 0.749 5.068 4.320 -0.001 0.000 0.298 109 A C -0.081 177.447 177.584 -0.093 0.000 1.165 109 A CA -0.288 51.761 52.037 0.020 0.000 0.821 109 A CB 0.438 19.482 19.000 0.074 0.000 1.102 109 A HN 1.152 nan 8.150 nan 0.000 0.500 110 c N 1.442 119.955 118.600 -0.144 0.000 2.507 110 c HA 0.818 5.387 4.570 -0.001 0.000 0.319 110 c C 0.082 173.871 174.090 -0.501 0.000 1.208 110 c CA -0.446 55.573 56.329 -0.517 0.000 1.619 110 c CB 0.866 42.769 42.510 -1.012 0.000 2.230 110 c HN 0.959 nan 8.230 nan 0.000 0.492 111 E N 0.293 120.241 120.200 -0.420 0.000 2.413 111 E HA 0.628 4.978 4.350 -0.001 0.000 0.277 111 E C -0.292 176.316 176.600 0.013 0.000 0.958 111 E CA -0.322 56.035 56.400 -0.072 0.000 0.779 111 E CB 2.388 32.087 29.700 -0.001 0.000 1.278 111 E HN 1.242 nan 8.360 nan 0.000 0.456 112 G N 1.618 110.524 108.800 0.176 0.000 2.592 112 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.684 112 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.684 112 G C -1.316 173.672 174.900 0.147 0.000 1.291 112 G CA -0.718 44.451 45.100 0.116 0.000 0.891 112 G HN 0.456 nan 8.290 nan 0.000 0.544 113 N N 1.317 120.065 118.700 0.081 0.000 2.540 113 N HA 0.626 5.365 4.740 -0.001 0.000 0.275 113 N C -1.563 173.971 175.510 0.040 0.000 1.053 113 N CA -1.089 51.998 53.050 0.062 0.000 0.876 113 N CB 1.166 39.673 38.487 0.034 0.000 1.284 113 N HN 0.721 nan 8.380 nan 0.000 0.518 114 P HA 0.129 nan 4.420 nan 0.000 0.272 114 P C -0.947 176.407 177.300 0.090 0.000 1.223 114 P CA -0.197 62.934 63.100 0.051 0.000 0.784 114 P CB 0.550 32.267 31.700 0.027 0.000 0.923 115 Y N 2.501 122.764 120.300 -0.061 0.000 2.585 115 Y HA 0.331 4.881 4.550 -0.001 0.000 0.354 115 Y C 0.134 175.967 175.900 -0.110 0.000 1.024 115 Y CA -0.403 57.647 58.100 -0.084 0.000 1.321 115 Y CB -0.323 38.072 38.460 -0.107 0.000 1.151 115 Y HN 0.231 nan 8.280 nan 0.000 0.525 116 V N 4.043 123.808 119.914 -0.249 0.000 3.074 116 V HA 0.744 4.863 4.120 -0.001 0.000 0.314 116 V C -2.908 172.944 176.094 -0.403 0.000 1.117 116 V CA -3.416 58.721 62.300 -0.271 0.000 1.014 116 V CB 1.947 33.685 31.823 -0.142 0.000 1.057 116 V HN 0.456 nan 8.190 nan 0.000 0.438 117 P HA 0.239 nan 4.420 nan 0.000 0.267 117 P C 0.474 177.395 177.300 -0.632 0.000 1.205 117 P CA 0.313 62.963 63.100 -0.750 0.000 0.765 117 P CB 0.920 31.805 31.700 -1.357 0.000 0.828 118 V N -0.078 119.639 119.914 -0.328 0.000 3.502 118 V HA 0.374 4.493 4.120 -0.001 0.000 0.288 118 V C 0.009 176.244 176.094 0.234 0.000 1.461 118 V CA 0.287 62.577 62.300 -0.016 0.000 1.029 118 V CB -0.795 31.030 31.823 0.003 0.000 0.843 118 V HN 0.559 nan 8.190 nan 0.000 0.438 119 H N -0.232 118.896 119.070 0.096 0.000 3.026 119 H HA 0.544 5.100 4.556 -0.001 0.000 0.352 119 H C -1.845 173.617 175.328 0.224 0.000 1.090 119 H CA -0.824 55.359 56.048 0.225 0.000 1.268 119 H CB 1.817 31.632 29.762 0.089 0.000 1.816 119 H HN 0.152 nan 8.280 nan 0.000 0.518 120 F N 4.634 124.284 119.950 -0.499 0.000 2.421 120 F HA 0.197 4.723 4.527 -0.001 0.000 0.358 120 F C 0.502 175.841 175.800 -0.769 0.000 1.115 120 F CA 0.052 57.696 58.000 -0.593 0.000 1.160 120 F CB 0.833 39.144 39.000 -1.148 0.000 1.123 120 F HN 0.789 nan 8.300 nan 0.000 0.508 121 D N 3.542 123.509 120.400 -0.723 0.000 2.369 121 D HA 0.388 5.027 4.640 -0.001 0.000 0.231 121 D C -0.309 175.864 176.300 -0.213 0.000 0.967 121 D CA 1.046 54.881 54.000 -0.276 0.000 0.905 121 D CB 0.498 41.256 40.800 -0.070 0.000 1.044 121 D HN 0.591 nan 8.370 nan 0.000 0.487 122 A N -1.060 121.504 122.820 -0.426 0.000 2.544 122 A HA 0.584 4.903 4.320 -0.001 0.000 0.291 122 A C -1.286 176.210 177.584 -0.145 0.000 1.055 122 A CA -0.270 51.688 52.037 -0.133 0.000 0.651 122 A CB 0.787 19.746 19.000 -0.068 0.000 1.296 122 A HN 0.163 nan 8.150 nan 0.000 0.431 123 S N -0.690 115.050 115.700 0.066 0.000 2.599 123 S HA 0.927 5.396 4.470 -0.001 0.000 0.294 123 S C -0.193 174.450 174.600 0.071 0.000 1.094 123 S CA 0.008 58.264 58.200 0.093 0.000 0.931 123 S CB 1.247 64.561 63.200 0.190 0.000 1.093 123 S HN 2.338 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.968 119.914 0.090 0.000 2.409 124 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 124 V CA 0.000 62.350 62.300 0.083 0.000 1.235 124 V CB 0.000 31.848 31.823 0.042 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556