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 1c8w_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNGFVHES 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 0.000 176.601 176.600 0.002 0.000 0.988 1 K CA 0.000 56.288 56.287 0.001 0.000 0.838 1 K CB 0.000 32.501 32.500 0.002 0.000 1.064 2 E N 1.591 121.792 120.200 0.002 0.000 2.373 2 E HA 0.090 4.444 4.350 0.006 0.000 0.267 2 E C -0.307 176.297 176.600 0.008 0.000 1.032 2 E CA -0.155 56.247 56.400 0.003 0.000 0.889 2 E CB 0.849 30.549 29.700 0.001 0.000 0.984 2 E HN 0.546 nan 8.360 nan 0.000 0.425 3 T N 0.972 115.532 114.554 0.010 0.000 2.813 3 T HA 0.251 4.605 4.350 0.006 0.000 0.297 3 T C 1.202 175.914 174.700 0.020 0.000 1.036 3 T CA -0.158 61.949 62.100 0.012 0.000 1.044 3 T CB 1.474 70.347 68.868 0.010 0.000 0.993 3 T HN 0.511 nan 8.240 nan 0.000 0.535 4 A N 1.551 124.383 122.820 0.021 0.000 1.908 4 A HA 0.142 4.466 4.320 0.006 0.000 0.218 4 A C 2.664 180.280 177.584 0.053 0.000 1.181 4 A CA 1.880 53.939 52.037 0.037 0.000 0.627 4 A CB -1.543 17.472 19.000 0.024 0.000 0.818 4 A HN 1.258 nan 8.150 nan 0.000 0.445 5 A N -0.240 122.594 122.820 0.023 0.000 1.902 5 A HA 0.184 4.508 4.320 0.006 0.000 0.217 5 A C 2.497 180.127 177.584 0.076 0.000 1.181 5 A CA 2.029 54.079 52.037 0.022 0.000 0.623 5 A CB -0.976 18.014 19.000 -0.017 0.000 0.818 5 A HN 1.061 nan 8.150 nan 0.000 0.443 6 A N -0.317 122.532 122.820 0.048 0.000 1.930 6 A HA -0.139 4.185 4.320 0.006 0.000 0.217 6 A C 2.129 179.736 177.584 0.039 0.000 1.175 6 A CA 1.897 53.958 52.037 0.041 0.000 0.627 6 A CB -0.413 18.598 19.000 0.020 0.000 0.815 6 A HN 0.550 nan 8.150 nan 0.000 0.443 7 K N -1.426 118.999 120.400 0.042 0.000 2.097 7 K HA -0.147 4.177 4.320 0.006 0.000 0.205 7 K C 1.789 178.385 176.600 -0.006 0.000 1.050 7 K CA 1.538 57.830 56.287 0.009 0.000 0.938 7 K CB -0.316 32.194 32.500 0.018 0.000 0.718 7 K HN 0.418 nan 8.250 nan 0.000 0.442 8 F N 2.274 122.182 119.950 -0.070 0.000 2.134 8 F HA -0.151 4.380 4.527 0.006 0.000 0.299 8 F C 1.733 177.472 175.800 -0.101 0.000 1.097 8 F CA 1.699 59.660 58.000 -0.065 0.000 1.264 8 F CB 0.007 38.964 39.000 -0.072 0.000 1.001 8 F HN 0.124 nan 8.300 nan 0.000 0.479 9 E N 0.053 120.331 120.200 0.129 0.000 2.051 9 E HA -0.265 4.089 4.350 0.006 0.000 0.192 9 E C 2.332 178.874 176.600 -0.096 0.000 0.991 9 E CA 1.382 57.801 56.400 0.031 0.000 0.799 9 E CB -0.348 29.400 29.700 0.081 0.000 0.748 9 E HN 0.381 nan 8.360 nan 0.000 0.449 10 R N 0.944 121.390 120.500 -0.091 0.000 2.081 10 R HA -0.188 4.156 4.340 0.006 0.000 0.235 10 R C 2.149 178.343 176.300 -0.176 0.000 1.131 10 R CA 1.674 57.718 56.100 -0.094 0.000 0.960 10 R CB 0.041 30.297 30.300 -0.072 0.000 0.856 10 R HN 0.227 nan 8.270 nan 0.000 0.436 11 Q N -1.480 118.078 119.800 -0.404 0.000 2.187 11 Q HA -0.077 4.267 4.340 0.006 0.000 0.199 11 Q C 0.999 176.385 176.000 -1.024 0.000 0.957 11 Q CA 0.831 56.204 55.803 -0.716 0.000 0.857 11 Q CB 0.388 28.495 28.738 -1.052 0.000 0.929 11 Q HN 0.583 nan 8.270 nan 0.000 0.453 12 H N -1.808 116.882 119.070 -0.633 0.000 2.986 12 H HA 0.255 4.815 4.556 0.007 0.000 0.267 12 H C 0.079 175.218 175.328 -0.314 0.000 1.072 12 H CA 0.039 55.653 56.048 -0.723 0.000 1.202 12 H CB 0.832 29.792 29.762 -1.338 0.000 1.535 12 H HN 0.094 nan 8.280 nan 0.000 0.522 13 M N 1.315 120.882 119.600 -0.056 0.000 2.238 13 M HA 0.207 4.690 4.480 0.006 0.000 0.350 13 M C -0.468 175.914 176.300 0.137 0.000 1.138 13 M CA -0.264 55.066 55.300 0.050 0.000 1.040 13 M CB 1.652 34.274 32.600 0.037 0.000 1.639 13 M HN -0.038 nan 8.290 nan 0.000 0.451 14 D N 1.145 121.610 120.400 0.108 0.000 2.517 14 D HA 0.309 4.952 4.640 0.006 0.000 0.263 14 D C -0.032 176.360 176.300 0.153 0.000 1.233 14 D CA -0.023 54.041 54.000 0.106 0.000 0.849 14 D CB 0.765 41.627 40.800 0.103 0.000 1.261 14 D HN 0.419 nan 8.370 nan 0.000 0.516 15 S N -0.254 115.514 115.700 0.113 0.000 2.562 15 S HA -0.076 4.397 4.470 0.006 0.000 0.221 15 S C 1.936 176.601 174.600 0.109 0.000 0.975 15 S CA 0.600 58.870 58.200 0.115 0.000 0.918 15 S CB 0.130 63.377 63.200 0.078 0.000 0.772 15 S HN 0.551 nan 8.310 nan 0.000 0.531 16 S N 1.557 117.319 115.700 0.103 0.000 2.481 16 S HA -0.030 4.444 4.470 0.006 0.000 0.231 16 S C 0.961 175.603 174.600 0.071 0.000 0.996 16 S CA 0.619 58.861 58.200 0.071 0.000 0.942 16 S CB -0.494 62.734 63.200 0.046 0.000 0.768 16 S HN 0.536 nan 8.310 nan 0.000 0.520 17 T N -0.933 113.688 114.554 0.112 0.000 2.907 17 T HA 0.618 4.971 4.350 0.006 0.000 0.292 17 T C 0.796 175.470 174.700 -0.044 0.000 1.043 17 T CA -0.174 61.938 62.100 0.019 0.000 1.003 17 T CB 1.820 70.681 68.868 -0.012 0.000 1.084 17 T HN 0.153 nan 8.240 nan 0.000 0.483 18 S N 0.485 116.109 115.700 -0.127 0.000 2.470 18 S HA 0.538 5.011 4.470 0.006 0.000 0.225 18 S C 0.820 175.221 174.600 -0.332 0.000 1.006 18 S CA 0.124 58.246 58.200 -0.129 0.000 0.934 18 S CB -0.363 62.791 63.200 -0.076 0.000 0.778 18 S HN 1.558 nan 8.310 nan 0.000 0.517 19 A N 0.052 122.528 122.820 -0.573 0.000 2.586 19 A HA 0.750 5.074 4.320 0.006 0.000 0.291 19 A C -0.865 176.293 177.584 -0.709 0.000 1.062 19 A CA -0.499 51.101 52.037 -0.727 0.000 0.666 19 A CB 0.179 18.986 19.000 -0.321 0.000 1.281 19 A HN 0.990 nan 8.150 nan 0.000 0.421 20 A N 0.527 122.927 122.820 -0.700 0.000 2.451 20 A HA 0.547 4.871 4.320 0.006 0.000 0.266 20 A C 0.866 178.287 177.584 -0.272 0.000 1.119 20 A CA 0.528 52.175 52.037 -0.650 0.000 0.786 20 A CB -0.160 18.445 19.000 -0.658 0.000 1.061 20 A HN 1.241 nan 8.150 nan 0.000 0.503 21 S N 0.832 116.447 115.700 -0.143 0.000 2.486 21 S HA 0.097 4.571 4.470 0.006 0.000 0.220 21 S C 1.068 175.657 174.600 -0.018 0.000 1.011 21 S CA 0.656 58.815 58.200 -0.069 0.000 0.921 21 S CB -0.003 63.171 63.200 -0.044 0.000 0.785 21 S HN 1.033 nan 8.310 nan 0.000 0.517 22 S N 0.755 116.470 115.700 0.025 0.000 2.600 22 S HA 0.402 4.876 4.470 0.006 0.000 0.300 22 S C 0.855 175.502 174.600 0.078 0.000 1.087 22 S CA -0.196 58.034 58.200 0.050 0.000 0.965 22 S CB 1.789 65.026 63.200 0.062 0.000 1.089 22 S HN 0.142 nan 8.310 nan 0.000 0.496 23 S N 1.803 117.542 115.700 0.065 0.000 2.555 23 S HA 0.013 4.487 4.470 0.006 0.000 0.230 23 S C 0.801 175.466 174.600 0.108 0.000 0.978 23 S CA 0.710 58.958 58.200 0.081 0.000 0.934 23 S CB -0.832 62.404 63.200 0.060 0.000 0.766 23 S HN 0.784 nan 8.310 nan 0.000 0.533 24 N N -0.046 118.714 118.700 0.101 0.000 2.280 24 N HA 0.218 4.962 4.740 0.006 0.000 0.192 24 N C 0.920 176.489 175.510 0.098 0.000 1.109 24 N CA -0.112 52.992 53.050 0.090 0.000 0.855 24 N CB -0.178 38.340 38.487 0.052 0.000 0.974 24 N HN 0.470 nan 8.380 nan 0.000 0.482 25 Y N 0.776 121.080 120.300 0.007 0.000 2.081 25 Y HA -0.379 4.175 4.550 0.007 0.000 0.280 25 Y C 1.998 177.874 175.900 -0.041 0.000 1.163 25 Y CA 1.589 59.674 58.100 -0.025 0.000 1.135 25 Y CB -0.475 37.974 38.460 -0.019 0.000 0.970 25 Y HN 0.114 nan 8.280 nan 0.000 0.498 26 c N 0.929 119.617 118.600 0.146 0.000 2.429 26 c HA -0.186 4.387 4.570 0.006 0.000 0.277 26 c C 2.514 176.553 174.090 -0.085 0.000 1.262 26 c CA 1.313 57.660 56.329 0.030 0.000 1.733 26 c CB -1.371 41.254 42.510 0.193 0.000 2.010 26 c HN 0.650 nan 8.230 nan 0.000 0.483 27 N N 0.561 119.297 118.700 0.060 0.000 2.166 27 N HA -0.159 4.584 4.740 0.006 0.000 0.186 27 N C 1.889 177.377 175.510 -0.037 0.000 1.019 27 N CA 1.068 54.177 53.050 0.099 0.000 0.856 27 N CB -0.659 37.902 38.487 0.124 0.000 0.993 27 N HN 0.653 nan 8.380 nan 0.000 0.426 28 Q N 0.212 119.939 119.800 -0.121 0.000 2.049 28 Q HA -0.027 4.317 4.340 0.006 0.000 0.198 28 Q C 1.719 177.560 176.000 -0.265 0.000 0.971 28 Q CA 0.906 56.607 55.803 -0.170 0.000 0.833 28 Q CB 0.023 28.651 28.738 -0.185 0.000 0.896 28 Q HN 0.218 nan 8.270 nan 0.000 0.434 29 M N 0.015 119.332 119.600 -0.471 0.000 2.175 29 M HA -0.115 4.369 4.480 0.006 0.000 0.264 29 M C 2.152 178.280 176.300 -0.286 0.000 1.063 29 M CA 1.079 56.032 55.300 -0.578 0.000 1.119 29 M CB -0.747 31.119 32.600 -1.223 0.000 1.377 29 M HN 0.260 nan 8.290 nan 0.000 0.415 30 M N -0.368 119.102 119.600 -0.217 0.000 2.213 30 M HA -0.177 4.307 4.480 0.006 0.000 0.263 30 M C 2.048 178.309 176.300 -0.066 0.000 1.062 30 M CA 1.398 56.612 55.300 -0.144 0.000 1.105 30 M CB -1.167 31.170 32.600 -0.438 0.000 1.385 30 M HN 0.281 nan 8.290 nan 0.000 0.417 31 K N -0.126 120.235 120.400 -0.065 0.000 2.044 31 K HA -0.047 4.277 4.320 0.006 0.000 0.204 31 K C 2.089 178.665 176.600 -0.041 0.000 1.049 31 K CA 1.287 57.560 56.287 -0.023 0.000 0.945 31 K CB 0.165 32.656 32.500 -0.016 0.000 0.724 31 K HN 0.124 nan 8.250 nan 0.000 0.440 32 S N 0.805 116.455 115.700 -0.083 0.000 2.400 32 S HA -0.052 4.422 4.470 0.006 0.000 0.232 32 S C 1.540 176.104 174.600 -0.060 0.000 1.025 32 S CA 1.002 59.152 58.200 -0.083 0.000 0.993 32 S CB -0.066 63.054 63.200 -0.133 0.000 0.808 32 S HN 0.257 nan 8.310 nan 0.000 0.478 33 R N 1.385 121.855 120.500 -0.050 0.000 2.334 33 R HA 0.237 4.580 4.340 0.006 0.000 0.220 33 R C -0.098 176.192 176.300 -0.017 0.000 0.917 33 R CA -0.076 56.013 56.100 -0.018 0.000 1.073 33 R CB -0.772 29.555 30.300 0.044 0.000 1.056 33 R HN 0.307 nan 8.270 nan 0.000 0.506 34 N N 0.455 119.147 118.700 -0.013 0.000 2.754 34 N HA -0.174 4.570 4.740 0.006 0.000 0.248 34 N C 0.211 175.722 175.510 0.003 0.000 1.093 34 N CA 0.551 53.601 53.050 -0.000 0.000 0.699 34 N CB -1.608 36.877 38.487 -0.004 0.000 1.016 34 N HN 0.288 nan 8.380 nan 0.000 0.552 35 L N -0.364 120.860 121.223 0.003 0.000 2.611 35 L HA 0.113 4.457 4.340 0.006 0.000 0.229 35 L C 1.540 178.446 176.870 0.059 0.000 1.137 35 L CA 1.126 55.967 54.840 0.002 0.000 0.901 35 L CB 0.043 42.081 42.059 -0.035 0.000 1.098 35 L HN 0.304 nan 8.230 nan 0.000 0.456 36 T N -5.981 108.632 114.554 0.097 0.000 3.200 36 T HA 0.118 4.472 4.350 0.006 0.000 0.284 36 T C 1.417 176.257 174.700 0.234 0.000 1.009 36 T CA -0.464 61.751 62.100 0.192 0.000 0.907 36 T CB 0.373 69.376 68.868 0.226 0.000 1.120 36 T HN -0.067 nan 8.240 nan 0.000 0.534 37 K N 1.887 122.367 120.400 0.133 0.000 1.969 37 K HA -0.102 4.221 4.320 0.006 0.000 0.216 37 K C 1.014 177.692 176.600 0.130 0.000 1.048 37 K CA 1.932 58.293 56.287 0.123 0.000 0.948 37 K CB -0.197 32.335 32.500 0.053 0.000 0.726 37 K HN 0.356 nan 8.250 nan 0.000 0.442 38 D N -0.128 120.253 120.400 -0.031 0.000 2.389 38 D HA -0.005 4.638 4.640 0.006 0.000 0.206 38 D C 0.589 176.469 176.300 -0.701 0.000 1.055 38 D CA 0.241 54.120 54.000 -0.202 0.000 0.856 38 D CB 0.671 41.397 40.800 -0.122 0.000 0.957 38 D HN 0.254 nan 8.370 nan 0.000 0.509 39 R N -0.604 119.548 120.500 -0.580 0.000 2.752 39 R HA 0.268 4.611 4.340 0.006 0.000 0.277 39 R C -1.607 174.642 176.300 -0.084 0.000 1.024 39 R CA -0.620 55.084 56.100 -0.661 0.000 0.866 39 R CB 0.044 30.130 30.300 -0.356 0.000 1.278 39 R HN -0.150 nan 8.270 nan 0.000 0.473 40 c N 1.627 120.269 118.600 0.070 0.000 2.256 40 c HA 0.399 4.973 4.570 0.006 0.000 0.333 40 c C 0.662 174.851 174.090 0.164 0.000 1.183 40 c CA -0.597 55.857 56.329 0.208 0.000 1.692 40 c CB -0.385 42.232 42.510 0.177 0.000 2.274 40 c HN 0.646 nan 8.230 nan 0.000 0.509 41 K N 4.935 125.449 120.400 0.189 0.000 2.447 41 K HA 0.063 4.387 4.320 0.006 0.000 0.281 41 K C -1.239 175.505 176.600 0.239 0.000 1.031 41 K CA -0.708 55.662 56.287 0.139 0.000 1.019 41 K CB 0.874 33.421 32.500 0.078 0.000 0.918 41 K HN 0.380 nan 8.250 nan 0.000 0.476 42 P HA -0.081 nan 4.420 nan 0.000 0.217 42 P C -0.303 177.124 177.300 0.212 0.000 1.151 42 P CA 0.603 63.800 63.100 0.161 0.000 0.828 42 P CB 0.310 32.061 31.700 0.084 0.000 0.788 43 V N -0.329 119.679 119.914 0.157 0.000 2.760 43 V HA 0.534 4.658 4.120 0.006 0.000 0.309 43 V C -0.845 175.292 176.094 0.072 0.000 1.077 43 V CA -0.577 61.800 62.300 0.127 0.000 0.910 43 V CB 1.840 33.714 31.823 0.086 0.000 1.008 43 V HN 0.004 nan 8.190 nan 0.000 0.424 44 N N 1.887 120.608 118.700 0.034 0.000 2.521 44 N HA 0.627 5.371 4.740 0.006 0.000 0.269 44 N C -0.605 174.844 175.510 -0.102 0.000 1.079 44 N CA -0.067 52.950 53.050 -0.056 0.000 0.980 44 N CB 2.050 40.415 38.487 -0.204 0.000 1.667 44 N HN 0.941 nan 8.380 nan 0.000 0.498 45 G N 1.256 110.026 108.800 -0.050 0.000 2.400 45 G HA2 0.675 4.639 3.960 0.006 0.000 0.333 45 G HA3 0.675 4.639 3.960 0.006 0.000 0.333 45 G C -1.363 173.442 174.900 -0.158 0.000 1.143 45 G CA -0.299 44.781 45.100 -0.034 0.000 0.914 45 G HN 0.341 nan 8.290 nan 0.000 0.480 46 F N 0.489 120.508 119.950 0.115 0.000 2.482 46 F HA 0.475 5.005 4.527 0.005 0.000 0.331 46 F C 0.154 175.838 175.800 -0.193 0.000 1.115 46 F CA -0.767 57.221 58.000 -0.020 0.000 0.955 46 F CB 2.636 41.628 39.000 -0.013 0.000 1.136 46 F HN 0.189 nan 8.300 nan 0.000 0.452 47 V N 3.423 123.338 119.914 0.001 0.000 2.394 47 V HA 0.226 4.350 4.120 0.006 0.000 0.282 47 V C -0.047 175.946 176.094 -0.169 0.000 1.031 47 V CA -0.789 61.486 62.300 -0.041 0.000 0.881 47 V CB 0.972 32.873 31.823 0.130 0.000 0.982 47 V HN 0.651 nan 8.190 nan 0.000 0.451 48 H N 4.098 123.236 119.070 0.114 0.000 2.557 48 H HA 0.463 5.022 4.556 0.006 0.000 0.236 48 H C -0.187 175.177 175.328 0.060 0.000 1.676 48 H CA -0.176 55.916 56.048 0.074 0.000 1.197 48 H CB 0.301 30.077 29.762 0.024 0.000 1.604 48 H HN 0.631 nan 8.280 nan 0.000 0.509 49 E N 0.654 120.933 120.200 0.132 0.000 2.433 49 E HA 0.216 4.570 4.350 0.006 0.000 0.273 49 E C 0.026 176.678 176.600 0.087 0.000 0.950 49 E CA -0.780 55.681 56.400 0.102 0.000 0.796 49 E CB 1.941 31.695 29.700 0.090 0.000 1.330 49 E HN 0.340 nan 8.360 nan 0.000 0.455 50 S N 0.055 115.797 115.700 0.070 0.000 2.593 50 S HA 0.047 4.520 4.470 0.006 0.000 0.269 50 S C 1.161 175.798 174.600 0.062 0.000 1.334 50 S CA -0.501 57.735 58.200 0.060 0.000 1.015 50 S CB 0.591 63.819 63.200 0.047 0.000 0.912 50 S HN 0.524 nan 8.310 nan 0.000 0.541 51 L N 2.328 123.585 121.223 0.057 0.000 2.046 51 L HA 0.068 4.412 4.340 0.006 0.000 0.208 51 L C 2.601 179.494 176.870 0.039 0.000 1.077 51 L CA 2.392 57.267 54.840 0.059 0.000 0.747 51 L CB -1.638 40.452 42.059 0.052 0.000 0.896 51 L HN 0.952 nan 8.230 nan 0.000 0.432 52 A N -0.769 122.069 122.820 0.030 0.000 1.908 52 A HA -0.243 4.081 4.320 0.006 0.000 0.218 52 A C 1.994 179.588 177.584 0.017 0.000 1.181 52 A CA 1.991 54.039 52.037 0.017 0.000 0.627 52 A CB -0.886 18.126 19.000 0.019 0.000 0.818 52 A HN 0.532 nan 8.150 nan 0.000 0.445 53 D N -0.540 119.878 120.400 0.030 0.000 2.144 53 D HA -0.078 4.566 4.640 0.006 0.000 0.199 53 D C 2.009 178.327 176.300 0.029 0.000 0.984 53 D CA 1.269 55.289 54.000 0.033 0.000 0.834 53 D CB -0.269 40.558 40.800 0.046 0.000 0.955 53 D HN 0.230 nan 8.370 nan 0.000 0.465 54 V N 0.572 120.512 119.914 0.044 0.000 2.379 54 V HA -0.208 3.915 4.120 0.006 0.000 0.245 54 V C 2.374 178.453 176.094 -0.025 0.000 1.044 54 V CA 1.415 63.745 62.300 0.050 0.000 1.036 54 V CB -0.467 31.429 31.823 0.120 0.000 0.664 54 V HN 0.177 nan 8.190 nan 0.000 0.453 55 Q N 0.026 119.802 119.800 -0.041 0.000 2.124 55 Q HA -0.160 4.184 4.340 0.006 0.000 0.202 55 Q C 2.325 178.260 176.000 -0.108 0.000 0.977 55 Q CA 1.657 57.399 55.803 -0.101 0.000 0.850 55 Q CB -0.419 28.277 28.738 -0.070 0.000 0.901 55 Q HN 0.668 nan 8.270 nan 0.000 0.429 56 A N 0.284 123.065 122.820 -0.065 0.000 2.125 56 A HA -0.106 4.218 4.320 0.006 0.000 0.219 56 A C 2.172 179.688 177.584 -0.113 0.000 1.156 56 A CA 0.887 52.884 52.037 -0.066 0.000 0.671 56 A CB -0.393 18.593 19.000 -0.023 0.000 0.794 56 A HN 0.216 nan 8.150 nan 0.000 0.459 57 V N -1.065 118.779 119.914 -0.117 0.000 2.594 57 V HA -0.281 3.843 4.120 0.006 0.000 0.253 57 V C 2.256 178.200 176.094 -0.249 0.000 1.069 57 V CA 1.723 63.940 62.300 -0.140 0.000 1.082 57 V CB -1.076 30.715 31.823 -0.053 0.000 0.680 57 V HN 0.716 nan 8.190 nan 0.000 0.469 58 c N 0.733 119.120 118.600 -0.354 0.000 2.466 58 c HA -0.026 4.548 4.570 0.006 0.000 0.283 58 c C 2.500 176.158 174.090 -0.720 0.000 1.472 58 c CA 1.082 56.986 56.329 -0.709 0.000 1.765 58 c CB -1.569 40.613 42.510 -0.546 0.000 1.724 58 c HN 0.729 nan 8.230 nan 0.000 0.560 59 S N -1.402 114.090 115.700 -0.346 0.000 2.593 59 S HA 0.204 4.678 4.470 0.006 0.000 0.236 59 S C 0.418 174.963 174.600 -0.091 0.000 0.991 59 S CA -0.382 57.718 58.200 -0.166 0.000 0.963 59 S CB 0.009 63.168 63.200 -0.069 0.000 0.865 59 S HN 0.701 nan 8.310 nan 0.000 0.488 60 Q N 1.050 120.747 119.800 -0.171 0.000 3.028 60 Q HA 0.414 4.758 4.340 0.006 0.000 0.204 60 Q C -0.552 175.415 176.000 -0.054 0.000 1.155 60 Q CA -0.814 54.741 55.803 -0.412 0.000 0.447 60 Q CB 0.079 28.301 28.738 -0.859 0.000 5.412 60 Q HN 0.154 nan 8.270 nan 0.000 0.322 61 K N 2.223 122.541 120.400 -0.137 0.000 2.349 61 K HA 0.035 4.359 4.320 0.006 0.000 0.289 61 K C -0.564 176.065 176.600 0.049 0.000 1.064 61 K CA 0.228 56.582 56.287 0.112 0.000 0.947 61 K CB -0.084 32.502 32.500 0.144 0.000 1.007 61 K HN 0.393 nan 8.250 nan 0.000 0.478 62 N N 3.942 122.631 118.700 -0.018 0.000 2.470 62 N HA 0.191 4.935 4.740 0.006 0.000 0.268 62 N C -0.815 174.547 175.510 -0.247 0.000 1.136 62 N CA -0.359 52.469 53.050 -0.369 0.000 0.961 62 N CB 0.542 38.874 38.487 -0.259 0.000 1.067 62 N HN 0.342 nan 8.380 nan 0.000 0.468 63 V N 0.365 120.099 119.914 -0.301 0.000 3.130 63 V HA 0.783 4.907 4.120 0.006 0.000 0.310 63 V C 0.020 176.022 176.094 -0.153 0.000 1.158 63 V CA -1.279 60.925 62.300 -0.160 0.000 1.029 63 V CB 0.948 32.709 31.823 -0.103 0.000 1.057 63 V HN 0.699 nan 8.190 nan 0.000 0.436 64 A N 0.725 123.490 122.820 -0.092 0.000 2.445 64 A HA 0.539 4.863 4.320 0.006 0.000 0.242 64 A C 0.384 177.939 177.584 -0.050 0.000 1.075 64 A CA -0.032 51.965 52.037 -0.067 0.000 0.777 64 A CB -0.102 18.872 19.000 -0.043 0.000 1.013 64 A HN 1.168 nan 8.150 nan 0.000 0.493 65 c N 1.343 119.924 118.600 -0.032 0.000 2.459 65 c HA 0.255 4.829 4.570 0.006 0.000 0.374 65 c C 1.938 176.030 174.090 0.003 0.000 1.241 65 c CA -0.586 55.742 56.329 -0.002 0.000 2.352 65 c CB 0.583 43.099 42.510 0.010 0.000 2.490 65 c HN 1.024 nan 8.230 nan 0.000 0.583 66 K N 1.720 122.131 120.400 0.019 0.000 2.293 66 K HA -0.196 4.128 4.320 0.006 0.000 0.204 66 K C 1.373 177.978 176.600 0.009 0.000 1.045 66 K CA 1.845 58.142 56.287 0.016 0.000 0.933 66 K CB -0.154 32.363 32.500 0.029 0.000 0.736 66 K HN 0.763 nan 8.250 nan 0.000 0.463 67 N N -0.673 118.031 118.700 0.006 0.000 2.353 67 N HA -0.012 4.732 4.740 0.006 0.000 0.185 67 N C 1.064 176.570 175.510 -0.007 0.000 1.098 67 N CA 1.032 54.080 53.050 -0.003 0.000 0.872 67 N CB 0.661 39.139 38.487 -0.014 0.000 0.970 67 N HN 0.213 nan 8.380 nan 0.000 0.467 68 G N -0.642 108.154 108.800 -0.008 0.000 2.213 68 G HA2 -0.284 3.680 3.960 0.006 0.000 0.236 68 G HA3 -0.284 3.680 3.960 0.006 0.000 0.236 68 G C -0.174 174.718 174.900 -0.013 0.000 0.991 68 G CA 0.136 45.230 45.100 -0.011 0.000 0.629 68 G HN 0.498 nan 8.290 nan 0.000 0.517 69 Q N 0.328 120.121 119.800 -0.012 0.000 2.443 69 Q HA 0.491 4.835 4.340 0.006 0.000 0.232 69 Q C 1.210 177.198 176.000 -0.020 0.000 1.026 69 Q CA 0.738 56.535 55.803 -0.009 0.000 0.924 69 Q CB 0.581 29.318 28.738 -0.002 0.000 1.256 69 Q HN 0.485 nan 8.270 nan 0.000 0.519 70 T N -2.172 112.372 114.554 -0.018 0.000 3.293 70 T HA 0.110 4.464 4.350 0.006 0.000 0.276 70 T C 0.093 174.756 174.700 -0.061 0.000 1.003 70 T CA -0.602 61.469 62.100 -0.049 0.000 0.916 70 T CB -0.279 68.563 68.868 -0.044 0.000 1.134 70 T HN 0.606 nan 8.240 nan 0.000 0.530 71 N N 0.287 118.982 118.700 -0.009 0.000 2.321 71 N HA 0.175 4.919 4.740 0.006 0.000 0.242 71 N C -0.353 175.176 175.510 0.031 0.000 1.141 71 N CA -0.450 52.654 53.050 0.090 0.000 0.864 71 N CB -0.685 37.910 38.487 0.180 0.000 1.100 71 N HN 0.317 nan 8.380 nan 0.000 0.510 72 c N 0.497 118.989 118.600 -0.181 0.000 2.365 72 c HA 0.602 5.175 4.570 0.006 0.000 0.349 72 c C -0.631 173.173 174.090 -0.477 0.000 1.191 72 c CA -0.392 55.858 56.329 -0.131 0.000 2.114 72 c CB -0.336 42.146 42.510 -0.046 0.000 2.367 72 c HN 0.403 nan 8.230 nan 0.000 0.530 73 Y N 0.488 120.780 120.300 -0.014 0.000 2.504 73 Y HA 0.481 5.035 4.550 0.006 0.000 0.344 73 Y C -0.097 175.782 175.900 -0.035 0.000 1.023 73 Y CA -0.487 57.593 58.100 -0.032 0.000 1.020 73 Y CB 1.273 39.697 38.460 -0.060 0.000 1.282 73 Y HN 0.641 nan 8.280 nan 0.000 0.454 74 Q N 1.865 121.706 119.800 0.068 0.000 2.282 74 Q HA 0.563 4.907 4.340 0.006 0.000 0.260 74 Q C -0.623 175.392 176.000 0.025 0.000 0.964 74 Q CA -0.916 54.914 55.803 0.045 0.000 0.880 74 Q CB 1.413 30.150 28.738 -0.001 0.000 1.286 74 Q HN 0.787 nan 8.270 nan 0.000 0.445 75 S N 2.889 118.639 115.700 0.084 0.000 2.562 75 S HA 0.046 4.520 4.470 0.006 0.000 0.281 75 S C 0.389 175.121 174.600 0.221 0.000 1.333 75 S CA -0.347 57.899 58.200 0.077 0.000 1.052 75 S CB 0.333 63.603 63.200 0.118 0.000 0.884 75 S HN 0.665 nan 8.310 nan 0.000 0.506 76 Y N 2.214 122.620 120.300 0.176 0.000 2.242 76 Y HA 0.023 4.577 4.550 0.007 0.000 0.291 76 Y C 1.909 177.956 175.900 0.245 0.000 1.137 76 Y CA 0.675 58.875 58.100 0.166 0.000 1.181 76 Y CB -0.936 37.586 38.460 0.104 0.000 0.989 76 Y HN 0.890 nan 8.280 nan 0.000 0.527 77 S N -0.912 114.978 115.700 0.316 0.000 2.747 77 S HA 0.510 4.984 4.470 0.006 0.000 0.300 77 S C 0.141 174.653 174.600 -0.146 0.000 1.121 77 S CA -0.505 57.772 58.200 0.129 0.000 0.995 77 S CB 1.671 64.925 63.200 0.090 0.000 1.113 77 S HN 0.223 nan 8.310 nan 0.000 0.547 78 T N -0.564 113.790 114.554 -0.334 0.000 2.882 78 T HA 0.625 4.979 4.350 0.006 0.000 0.287 78 T C -0.115 174.498 174.700 -0.144 0.000 1.014 78 T CA -0.637 61.216 62.100 -0.412 0.000 1.049 78 T CB 0.059 68.724 68.868 -0.338 0.000 1.001 78 T HN 0.681 nan 8.240 nan 0.000 0.525 79 M N 1.335 120.881 119.600 -0.091 0.000 2.619 79 M HA 0.401 4.884 4.480 0.006 0.000 0.297 79 M C 0.025 176.333 176.300 0.015 0.000 1.229 79 M CA -0.936 54.359 55.300 -0.008 0.000 0.860 79 M CB 2.666 35.286 32.600 0.033 0.000 1.741 79 M HN 0.742 nan 8.290 nan 0.000 0.462 80 S N 1.966 117.703 115.700 0.062 0.000 2.481 80 S HA 0.575 5.049 4.470 0.006 0.000 0.276 80 S C -0.844 173.867 174.600 0.187 0.000 1.247 80 S CA -0.413 57.852 58.200 0.109 0.000 1.053 80 S CB -0.018 63.256 63.200 0.123 0.000 0.925 80 S HN 0.570 nan 8.310 nan 0.000 0.491 81 I N 3.771 124.436 120.570 0.159 0.000 2.969 81 I HA 0.586 4.759 4.170 0.006 0.000 0.307 81 I C -1.134 175.076 176.117 0.156 0.000 1.149 81 I CA -0.343 61.033 61.300 0.127 0.000 1.008 81 I CB 2.466 40.481 38.000 0.026 0.000 1.232 81 I HN 0.543 nan 8.210 nan 0.000 0.435 82 T N 3.432 118.079 114.554 0.155 0.000 2.840 82 T HA 0.299 4.653 4.350 0.006 0.000 0.287 82 T C -1.255 173.560 174.700 0.192 0.000 0.991 82 T CA -0.304 61.902 62.100 0.176 0.000 0.964 82 T CB 1.071 70.050 68.868 0.186 0.000 0.954 82 T HN 0.511 nan 8.240 nan 0.000 0.438 83 D N 1.388 121.866 120.400 0.130 0.000 2.210 83 D HA 0.454 5.097 4.640 0.006 0.000 0.249 83 D C -0.739 175.664 176.300 0.172 0.000 1.078 83 D CA -0.382 53.686 54.000 0.114 0.000 0.875 83 D CB 0.710 41.542 40.800 0.054 0.000 1.175 83 D HN 0.499 nan 8.370 nan 0.000 0.440 84 c N 4.663 123.369 118.600 0.176 0.000 2.345 84 c HA 0.642 5.216 4.570 0.006 0.000 0.323 84 c C -0.080 174.163 174.090 0.256 0.000 1.276 84 c CA -0.814 55.644 56.329 0.215 0.000 1.543 84 c CB 0.346 42.927 42.510 0.119 0.000 2.211 84 c HN 0.486 nan 8.230 nan 0.000 0.493 85 R N 1.749 122.460 120.500 0.351 0.000 2.621 85 R HA 0.332 4.676 4.340 0.006 0.000 0.284 85 R C -0.669 175.780 176.300 0.249 0.000 0.998 85 R CA -0.567 55.710 56.100 0.295 0.000 0.895 85 R CB 2.061 32.450 30.300 0.147 0.000 1.195 85 R HN 0.773 nan 8.270 nan 0.000 0.450 86 E N 1.723 121.969 120.200 0.077 0.000 2.414 86 E HA -0.004 4.350 4.350 0.006 0.000 0.263 86 E C -0.075 176.456 176.600 -0.115 0.000 1.000 86 E CA 0.332 56.572 56.400 -0.266 0.000 0.914 86 E CB 0.844 30.415 29.700 -0.215 0.000 0.948 86 E HN 0.480 nan 8.360 nan 0.000 0.444 87 T N 0.480 114.950 114.554 -0.140 0.000 2.904 87 T HA 0.210 4.564 4.350 0.006 0.000 0.290 87 T C 1.385 176.052 174.700 -0.055 0.000 1.018 87 T CA -0.418 61.646 62.100 -0.060 0.000 1.075 87 T CB 1.569 70.407 68.868 -0.051 0.000 0.986 87 T HN 0.517 nan 8.240 nan 0.000 0.523 88 G N 1.264 110.047 108.800 -0.027 0.000 2.517 88 G HA2 -0.222 3.742 3.960 0.006 0.000 0.222 88 G HA3 -0.222 3.742 3.960 0.006 0.000 0.222 88 G C 1.514 176.398 174.900 -0.025 0.000 1.109 88 G CA 0.967 46.054 45.100 -0.021 0.000 0.746 88 G HN 0.763 nan 8.290 nan 0.000 0.576 89 S N 0.569 116.251 115.700 -0.031 0.000 2.343 89 S HA -0.006 4.468 4.470 0.006 0.000 0.212 89 S C 1.461 176.037 174.600 -0.040 0.000 1.033 89 S CA 0.581 58.764 58.200 -0.030 0.000 1.004 89 S CB -0.791 62.393 63.200 -0.028 0.000 0.977 89 S HN 0.503 nan 8.310 nan 0.000 0.427 90 S N 1.974 117.634 115.700 -0.066 0.000 4.466 90 S HA -0.169 4.305 4.470 0.006 0.000 0.529 90 S C -0.416 174.157 174.600 -0.045 0.000 1.031 90 S CA 0.609 58.758 58.200 -0.086 0.000 0.906 90 S CB -0.466 62.629 63.200 -0.175 0.000 1.279 90 S HN 0.421 nan 8.310 nan 0.000 0.417 91 K N 3.648 124.033 120.400 -0.025 0.000 2.507 91 K HA 0.232 4.556 4.320 0.006 0.000 0.251 91 K C -1.074 175.548 176.600 0.037 0.000 0.943 91 K CA -0.754 55.543 56.287 0.016 0.000 0.794 91 K CB 1.198 33.705 32.500 0.012 0.000 1.188 91 K HN 0.649 nan 8.250 nan 0.000 0.428 92 Y N 5.288 125.577 120.300 -0.018 0.000 2.610 92 Y HA 0.047 4.597 4.550 0.001 0.000 0.332 92 Y C -1.502 174.397 175.900 -0.002 0.000 1.201 92 Y CA -0.766 57.331 58.100 -0.004 0.000 1.465 92 Y CB 0.791 39.254 38.460 0.004 0.000 1.283 92 Y HN 0.481 nan 8.280 nan 0.000 0.563 93 P HA 0.167 nan 4.420 nan 0.000 0.259 93 P C -1.128 175.937 177.300 -0.390 0.000 1.530 93 P CA 0.160 62.587 63.100 -1.122 0.000 1.022 93 P CB -0.086 30.990 31.700 -1.040 0.000 1.514 94 N N 0.036 118.619 118.700 -0.195 0.000 3.234 94 N HA 0.141 4.885 4.740 0.006 0.000 0.272 94 N C -0.508 174.970 175.510 -0.053 0.000 1.254 94 N CA -0.303 52.687 53.050 -0.100 0.000 1.087 94 N CB -0.200 38.241 38.487 -0.077 0.000 1.356 94 N HN 0.116 nan 8.380 nan 0.000 0.511 95 c N 1.474 120.067 118.600 -0.011 0.000 2.648 95 c HA 0.542 5.116 4.570 0.006 0.000 0.419 95 c C 0.940 175.003 174.090 -0.045 0.000 1.352 95 c CA -0.781 55.544 56.329 -0.008 0.000 1.816 95 c CB -1.298 41.317 42.510 0.175 0.000 2.598 95 c HN 0.556 nan 8.230 nan 0.000 0.598 96 A N 3.322 125.998 122.820 -0.240 0.000 2.398 96 A HA 0.796 5.119 4.320 0.006 0.000 0.301 96 A C -1.375 175.963 177.584 -0.410 0.000 1.041 96 A CA -0.387 51.554 52.037 -0.161 0.000 0.711 96 A CB 0.724 19.671 19.000 -0.089 0.000 1.240 96 A HN 0.785 nan 8.150 nan 0.000 0.420 97 Y N 0.671 121.002 120.300 0.052 0.000 2.499 97 Y HA 0.551 5.105 4.550 0.006 0.000 0.347 97 Y C 0.314 176.256 175.900 0.069 0.000 0.987 97 Y CA -0.644 57.496 58.100 0.067 0.000 1.044 97 Y CB 2.203 40.717 38.460 0.090 0.000 1.245 97 Y HN 0.699 nan 8.280 nan 0.000 0.461 98 K N 1.210 121.743 120.400 0.221 0.000 2.201 98 K HA 0.435 4.759 4.320 0.006 0.000 0.278 98 K C -0.986 175.732 176.600 0.196 0.000 1.027 98 K CA -0.275 56.108 56.287 0.159 0.000 0.909 98 K CB 0.726 33.290 32.500 0.108 0.000 1.062 98 K HN 0.700 nan 8.250 nan 0.000 0.465 99 T N 3.109 117.763 114.554 0.168 0.000 2.767 99 T HA 0.249 4.603 4.350 0.006 0.000 0.284 99 T C -0.920 173.845 174.700 0.109 0.000 0.973 99 T CA -0.382 61.822 62.100 0.174 0.000 0.996 99 T CB 1.291 70.270 68.868 0.184 0.000 0.927 99 T HN 0.534 nan 8.240 nan 0.000 0.456 100 T N 3.707 118.320 114.554 0.099 0.000 2.864 100 T HA 0.354 4.707 4.350 0.006 0.000 0.299 100 T C -0.435 174.290 174.700 0.042 0.000 1.011 100 T CA -0.739 61.396 62.100 0.058 0.000 0.975 100 T CB 1.514 70.414 68.868 0.053 0.000 0.962 100 T HN 0.453 nan 8.240 nan 0.000 0.448 101 Q N 2.577 122.383 119.800 0.010 0.000 2.243 101 Q HA 0.742 5.086 4.340 0.006 0.000 0.252 101 Q C -0.878 175.121 176.000 -0.002 0.000 0.909 101 Q CA -0.273 55.525 55.803 -0.010 0.000 0.922 101 Q CB 0.906 29.607 28.738 -0.062 0.000 1.215 101 Q HN 0.888 nan 8.270 nan 0.000 0.427 102 A N 3.937 126.761 122.820 0.007 0.000 2.599 102 A HA 0.648 4.972 4.320 0.006 0.000 0.290 102 A C -1.554 176.029 177.584 -0.001 0.000 1.101 102 A CA -0.956 51.080 52.037 -0.002 0.000 0.674 102 A CB 1.430 20.428 19.000 -0.003 0.000 1.277 102 A HN 0.768 nan 8.150 nan 0.000 0.419 103 N N 1.563 120.253 118.700 -0.016 0.000 2.443 103 N HA 0.464 5.208 4.740 0.006 0.000 0.269 103 N C -1.041 174.435 175.510 -0.058 0.000 0.985 103 N CA -0.317 52.714 53.050 -0.032 0.000 0.921 103 N CB 1.721 40.185 38.487 -0.037 0.000 1.195 103 N HN 0.769 nan 8.380 nan 0.000 0.492 104 K N 0.992 121.344 120.400 -0.080 0.000 2.571 104 K HA 0.325 4.648 4.320 0.006 0.000 0.289 104 K C -1.188 175.325 176.600 -0.146 0.000 1.028 104 K CA -0.646 55.581 56.287 -0.100 0.000 0.895 104 K CB 1.513 33.992 32.500 -0.035 0.000 1.534 104 K HN 0.309 nan 8.250 nan 0.000 0.421 105 H N 0.989 120.051 119.070 -0.014 0.000 2.629 105 H HA 0.331 4.890 4.556 0.006 0.000 0.357 105 H C 0.199 175.498 175.328 -0.048 0.000 1.121 105 H CA 0.008 56.052 56.048 -0.007 0.000 1.406 105 H CB 1.066 30.831 29.762 0.006 0.000 1.456 105 H HN 0.518 nan 8.280 nan 0.000 0.579 106 I N -0.112 120.507 120.570 0.082 0.000 2.648 106 I HA 0.526 4.700 4.170 0.006 0.000 0.304 106 I C -0.616 175.527 176.117 0.043 0.000 1.009 106 I CA -1.026 60.262 61.300 -0.021 0.000 1.114 106 I CB 1.703 39.732 38.000 0.049 0.000 1.293 106 I HN 0.294 nan 8.210 nan 0.000 0.449 107 I N 5.296 125.863 120.570 -0.004 0.000 2.447 107 I HA 0.488 4.662 4.170 0.006 0.000 0.287 107 I C -0.382 175.835 176.117 0.166 0.000 1.023 107 I CA -0.762 60.576 61.300 0.063 0.000 1.083 107 I CB 1.949 39.956 38.000 0.012 0.000 1.245 107 I HN 0.555 nan 8.210 nan 0.000 0.434 108 V N 2.602 122.629 119.914 0.187 0.000 3.001 108 V HA 0.960 5.084 4.120 0.006 0.000 0.314 108 V C -0.156 176.013 176.094 0.125 0.000 1.099 108 V CA -0.848 61.563 62.300 0.185 0.000 0.989 108 V CB 1.767 33.624 31.823 0.056 0.000 1.040 108 V HN 0.721 nan 8.190 nan 0.000 0.434 109 A N 1.350 124.226 122.820 0.094 0.000 2.292 109 A HA 0.788 5.111 4.320 0.006 0.000 0.319 109 A C -0.163 177.366 177.584 -0.092 0.000 1.206 109 A CA -0.342 51.734 52.037 0.066 0.000 0.835 109 A CB 0.494 19.562 19.000 0.113 0.000 1.164 109 A HN 1.139 nan 8.150 nan 0.000 0.505 110 c N 0.955 119.455 118.600 -0.167 0.000 2.529 110 c HA 0.933 5.507 4.570 0.006 0.000 0.329 110 c C 0.122 173.895 174.090 -0.528 0.000 1.194 110 c CA -0.398 55.602 56.329 -0.549 0.000 1.779 110 c CB 1.307 43.144 42.510 -1.121 0.000 2.322 110 c HN 1.019 nan 8.230 nan 0.000 0.500 111 E N -0.275 119.625 120.200 -0.499 0.000 2.416 111 E HA 0.518 4.872 4.350 0.006 0.000 0.280 111 E C -0.272 176.344 176.600 0.027 0.000 1.055 111 E CA 0.353 56.702 56.400 -0.085 0.000 0.825 111 E CB 1.963 31.640 29.700 -0.038 0.000 1.312 111 E HN 1.454 nan 8.360 nan 0.000 0.452 112 G N 1.780 110.686 108.800 0.176 0.000 2.660 112 G HA2 -0.158 3.805 3.960 0.006 0.000 0.215 112 G HA3 -0.158 3.805 3.960 0.006 0.000 0.215 112 G C -1.007 173.986 174.900 0.155 0.000 1.345 112 G CA -0.149 45.024 45.100 0.121 0.000 0.877 112 G HN 0.625 nan 8.290 nan 0.000 0.549 113 N N 1.013 119.759 118.700 0.077 0.000 2.571 113 N HA 0.610 5.354 4.740 0.006 0.000 0.286 113 N C -1.810 173.718 175.510 0.031 0.000 1.138 113 N CA -0.752 52.331 53.050 0.056 0.000 0.859 113 N CB 1.315 39.818 38.487 0.027 0.000 1.414 113 N HN 0.738 nan 8.380 nan 0.000 0.529 114 P HA 0.136 nan 4.420 nan 0.000 0.272 114 P C -0.995 176.357 177.300 0.088 0.000 1.230 114 P CA -0.126 63.001 63.100 0.045 0.000 0.788 114 P CB 0.424 32.136 31.700 0.019 0.000 0.949 115 Y N 2.212 122.469 120.300 -0.072 0.000 2.584 115 Y HA 0.336 4.890 4.550 0.007 0.000 0.351 115 Y C 0.266 176.086 175.900 -0.133 0.000 1.030 115 Y CA -0.369 57.674 58.100 -0.095 0.000 1.332 115 Y CB -0.302 38.093 38.460 -0.108 0.000 1.148 115 Y HN 0.248 nan 8.280 nan 0.000 0.528 116 V N 3.895 123.644 119.914 -0.275 0.000 3.158 116 V HA 0.760 4.884 4.120 0.006 0.000 0.311 116 V C -2.918 172.893 176.094 -0.472 0.000 1.181 116 V CA -3.347 58.755 62.300 -0.330 0.000 1.054 116 V CB 1.951 33.651 31.823 -0.206 0.000 1.085 116 V HN 0.437 nan 8.190 nan 0.000 0.446 117 P HA 0.333 nan 4.420 nan 0.000 0.276 117 P C 0.416 177.207 177.300 -0.848 0.000 1.235 117 P CA 0.210 62.815 63.100 -0.825 0.000 0.772 117 P CB 1.137 32.075 31.700 -1.270 0.000 0.871 118 V N -0.264 119.348 119.914 -0.504 0.000 3.562 118 V HA 0.385 4.509 4.120 0.006 0.000 0.270 118 V C 0.157 176.331 176.094 0.132 0.000 1.418 118 V CA 0.410 62.616 62.300 -0.157 0.000 1.033 118 V CB -0.774 31.011 31.823 -0.063 0.000 0.820 118 V HN 0.574 nan 8.190 nan 0.000 0.441 119 H N -0.613 118.445 119.070 -0.021 0.000 3.064 119 H HA 0.604 5.164 4.556 0.006 0.000 0.352 119 H C -2.257 173.191 175.328 0.200 0.000 1.260 119 H CA -0.828 55.317 56.048 0.161 0.000 1.160 119 H CB 2.082 31.902 29.762 0.097 0.000 1.879 119 H HN 0.130 nan 8.280 nan 0.000 0.544 120 F N 3.578 123.178 119.950 -0.584 0.000 2.434 120 F HA 0.143 4.673 4.527 0.006 0.000 0.355 120 F C 0.309 175.859 175.800 -0.417 0.000 1.115 120 F CA -0.686 57.134 58.000 -0.299 0.000 1.010 120 F CB 1.299 39.971 39.000 -0.547 0.000 1.234 120 F HN 0.716 nan 8.300 nan 0.000 0.439 121 D N 2.999 123.459 120.400 0.100 0.000 2.097 121 D HA 0.059 4.703 4.640 0.006 0.000 0.197 121 D C 0.428 176.711 176.300 -0.030 0.000 0.984 121 D CA 1.368 55.419 54.000 0.084 0.000 0.826 121 D CB 0.417 41.278 40.800 0.101 0.000 0.973 121 D HN 0.544 nan 8.370 nan 0.000 0.460 122 A N -1.563 121.184 122.820 -0.122 0.000 2.515 122 A HA 0.650 4.974 4.320 0.006 0.000 0.299 122 A C -1.298 176.098 177.584 -0.313 0.000 1.179 122 A CA -0.108 51.815 52.037 -0.189 0.000 0.656 122 A CB 1.124 20.070 19.000 -0.089 0.000 1.306 122 A HN 0.143 nan 8.150 nan 0.000 0.459 123 S N -0.920 114.627 115.700 -0.254 0.000 2.541 123 S HA 0.797 5.271 4.470 0.006 0.000 0.280 123 S C -0.781 173.771 174.600 -0.081 0.000 1.112 123 S CA 0.023 58.104 58.200 -0.199 0.000 0.925 123 S CB 1.037 64.075 63.200 -0.269 0.000 1.067 123 S HN 2.391 nan 8.310 nan 0.000 0.479 124 V N 0.000 119.911 119.914 -0.005 0.000 2.409 124 V HA 0.000 4.124 4.120 0.006 0.000 0.244 124 V CA 0.000 62.327 62.300 0.046 0.000 1.235 124 V CB 0.000 31.841 31.823 0.030 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556