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 1rnc_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.610 176.600 0.017 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 0.013 0.000 1.064 2 E N 1.882 122.093 120.200 0.018 0.000 2.392 2 E HA 0.057 4.407 4.350 0.000 0.000 0.264 2 E C -0.341 176.277 176.600 0.029 0.000 1.024 2 E CA -0.043 56.371 56.400 0.023 0.000 0.903 2 E CB 0.774 30.488 29.700 0.022 0.000 0.963 2 E HN 0.483 nan 8.360 nan 0.000 0.432 3 T N 0.996 115.569 114.554 0.033 0.000 2.816 3 T HA 0.367 4.717 4.350 0.000 0.000 0.282 3 T C 1.120 175.851 174.700 0.053 0.000 0.993 3 T CA -0.194 61.928 62.100 0.037 0.000 0.994 3 T CB 1.501 70.389 68.868 0.034 0.000 1.025 3 T HN 0.502 nan 8.240 nan 0.000 0.529 4 A N 0.754 123.606 122.820 0.053 0.000 1.930 4 A HA 0.264 4.584 4.320 0.000 0.000 0.217 4 A C 2.618 180.264 177.584 0.104 0.000 1.175 4 A CA 1.489 53.572 52.037 0.078 0.000 0.627 4 A CB -1.486 17.550 19.000 0.060 0.000 0.815 4 A HN 1.200 nan 8.150 nan 0.000 0.443 5 A N -0.010 122.851 122.820 0.068 0.000 1.902 5 A HA 0.150 4.470 4.320 0.000 0.000 0.217 5 A C 2.467 180.131 177.584 0.133 0.000 1.181 5 A CA 2.031 54.112 52.037 0.074 0.000 0.623 5 A CB -0.916 18.101 19.000 0.028 0.000 0.818 5 A HN 1.015 nan 8.150 nan 0.000 0.443 6 A N -0.405 122.473 122.820 0.097 0.000 1.930 6 A HA -0.110 4.210 4.320 0.000 0.000 0.217 6 A C 2.119 179.761 177.584 0.096 0.000 1.175 6 A CA 1.835 53.924 52.037 0.088 0.000 0.627 6 A CB -0.388 18.644 19.000 0.055 0.000 0.815 6 A HN 0.557 nan 8.150 nan 0.000 0.443 7 K N -1.415 119.046 120.400 0.101 0.000 2.057 7 K HA -0.139 4.182 4.320 0.000 0.000 0.206 7 K C 1.800 178.464 176.600 0.106 0.000 1.050 7 K CA 1.557 57.888 56.287 0.074 0.000 0.935 7 K CB -0.320 32.224 32.500 0.075 0.000 0.715 7 K HN 0.399 nan 8.250 nan 0.000 0.439 8 F N 2.289 122.277 119.950 0.063 0.000 2.134 8 F HA -0.134 4.394 4.527 0.001 0.000 0.299 8 F C 1.820 177.676 175.800 0.094 0.000 1.097 8 F CA 1.615 59.705 58.000 0.150 0.000 1.264 8 F CB 0.045 39.135 39.000 0.150 0.000 1.001 8 F HN 0.131 nan 8.300 nan 0.000 0.479 9 E N 0.018 120.370 120.200 0.253 0.000 2.051 9 E HA -0.283 4.067 4.350 0.000 0.000 0.192 9 E C 2.314 178.900 176.600 -0.022 0.000 0.991 9 E CA 1.369 57.842 56.400 0.122 0.000 0.799 9 E CB -0.346 29.439 29.700 0.141 0.000 0.748 9 E HN 0.389 nan 8.360 nan 0.000 0.449 10 R N 0.998 121.479 120.500 -0.030 0.000 2.081 10 R HA -0.180 4.160 4.340 0.000 0.000 0.235 10 R C 2.177 178.393 176.300 -0.141 0.000 1.131 10 R CA 1.625 57.693 56.100 -0.054 0.000 0.960 10 R CB 0.057 30.331 30.300 -0.042 0.000 0.856 10 R HN 0.198 nan 8.270 nan 0.000 0.436 11 Q N -1.658 117.936 119.800 -0.343 0.000 2.269 11 Q HA -0.071 4.269 4.340 0.000 0.000 0.201 11 Q C 0.923 176.266 176.000 -1.094 0.000 0.946 11 Q CA 0.796 56.170 55.803 -0.715 0.000 0.877 11 Q CB 0.491 28.601 28.738 -1.047 0.000 0.963 11 Q HN 0.567 nan 8.270 nan 0.000 0.472 12 H N -2.207 116.534 119.070 -0.548 0.000 3.440 12 H HA 0.252 4.809 4.556 0.001 0.000 0.259 12 H C 0.065 175.208 175.328 -0.309 0.000 1.120 12 H CA 0.041 55.670 56.048 -0.699 0.000 1.191 12 H CB 0.967 30.079 29.762 -1.084 0.000 1.537 12 H HN 0.067 nan 8.280 nan 0.000 0.547 13 M N 1.277 120.846 119.600 -0.051 0.000 2.238 13 M HA 0.213 4.693 4.480 0.000 0.000 0.350 13 M C -0.545 175.804 176.300 0.082 0.000 1.138 13 M CA -0.268 55.054 55.300 0.036 0.000 1.040 13 M CB 1.672 34.307 32.600 0.059 0.000 1.639 13 M HN -0.030 nan 8.290 nan 0.000 0.451 14 D N 1.192 121.602 120.400 0.016 0.000 2.468 14 D HA 0.302 4.942 4.640 0.000 0.000 0.272 14 D C -0.095 176.238 176.300 0.055 0.000 1.221 14 D CA -0.058 53.940 54.000 -0.004 0.000 0.860 14 D CB 0.703 41.455 40.800 -0.080 0.000 1.190 14 D HN 0.411 nan 8.370 nan 0.000 0.509 15 S N -0.329 115.409 115.700 0.064 0.000 2.603 15 S HA -0.002 4.468 4.470 0.000 0.000 0.220 15 S C 1.692 176.344 174.600 0.087 0.000 0.967 15 S CA -0.129 58.123 58.200 0.085 0.000 0.920 15 S CB 0.291 63.531 63.200 0.067 0.000 0.773 15 S HN 0.285 nan 8.310 nan 0.000 0.529 16 S N 1.679 117.429 115.700 0.083 0.000 2.489 16 S HA 0.032 4.502 4.470 0.000 0.000 0.228 16 S C 1.101 175.748 174.600 0.078 0.000 0.995 16 S CA 0.569 58.809 58.200 0.066 0.000 0.934 16 S CB 0.077 63.302 63.200 0.042 0.000 0.771 16 S HN 0.795 nan 8.310 nan 0.000 0.522 17 T N -2.017 112.620 114.554 0.138 0.000 2.906 17 T HA 0.472 4.823 4.350 0.000 0.000 0.295 17 T C 0.511 175.255 174.700 0.073 0.000 1.061 17 T CA -0.713 61.445 62.100 0.097 0.000 1.000 17 T CB 1.882 70.812 68.868 0.103 0.000 1.103 17 T HN -0.185 nan 8.240 nan 0.000 0.486 18 S N 0.753 116.396 115.700 -0.095 0.000 2.496 18 S HA 0.553 5.023 4.470 0.000 0.000 0.224 18 S C 0.836 175.172 174.600 -0.439 0.000 0.996 18 S CA 0.329 58.431 58.200 -0.164 0.000 0.927 18 S CB -0.294 62.843 63.200 -0.105 0.000 0.774 18 S HN 1.261 nan 8.310 nan 0.000 0.524 19 A N 0.253 122.613 122.820 -0.767 0.000 2.567 19 A HA 0.711 5.031 4.320 0.000 0.000 0.291 19 A C -1.144 175.947 177.584 -0.821 0.000 1.048 19 A CA -0.457 51.016 52.037 -0.941 0.000 0.661 19 A CB -0.021 18.727 19.000 -0.419 0.000 1.288 19 A HN 0.385 nan 8.150 nan 0.000 0.424 20 A N 0.471 122.844 122.820 -0.745 0.000 2.488 20 A HA 0.511 4.831 4.320 0.000 0.000 0.249 20 A C 1.068 178.496 177.584 -0.261 0.000 1.083 20 A CA 0.565 52.201 52.037 -0.668 0.000 0.768 20 A CB -0.314 18.340 19.000 -0.576 0.000 1.017 20 A HN 1.974 nan 8.150 nan 0.000 0.496 21 S N 0.494 116.133 115.700 -0.102 0.000 2.539 21 S HA 0.396 4.866 4.470 0.000 0.000 0.221 21 S C 0.404 174.999 174.600 -0.009 0.000 0.987 21 S CA 0.301 58.467 58.200 -0.057 0.000 0.929 21 S CB -0.534 62.650 63.200 -0.026 0.000 0.832 21 S HN 1.725 nan 8.310 nan 0.000 0.492 22 S N 0.578 116.295 115.700 0.029 0.000 2.615 22 S HA 0.486 4.956 4.470 0.000 0.000 0.269 22 S C 0.579 175.218 174.600 0.065 0.000 1.161 22 S CA 0.000 58.222 58.200 0.038 0.000 0.817 22 S CB 0.850 64.073 63.200 0.039 0.000 1.131 22 S HN 0.363 nan 8.310 nan 0.000 0.467 23 S N 0.613 116.343 115.700 0.051 0.000 2.507 23 S HA -0.018 4.452 4.470 0.000 0.000 0.235 23 S C 0.907 175.559 174.600 0.086 0.000 0.988 23 S CA 0.795 59.034 58.200 0.065 0.000 0.944 23 S CB -0.757 62.470 63.200 0.045 0.000 0.762 23 S HN 0.653 nan 8.310 nan 0.000 0.526 24 N N 0.172 118.920 118.700 0.080 0.000 2.336 24 N HA 0.126 4.866 4.740 0.000 0.000 0.189 24 N C 0.854 176.403 175.510 0.065 0.000 1.113 24 N CA 0.075 53.164 53.050 0.065 0.000 0.858 24 N CB -0.280 38.225 38.487 0.030 0.000 0.970 24 N HN 0.573 nan 8.380 nan 0.000 0.471 25 Y N 1.134 121.425 120.300 -0.015 0.000 2.053 25 Y HA -0.350 4.201 4.550 0.002 0.000 0.277 25 Y C 2.408 178.262 175.900 -0.076 0.000 1.159 25 Y CA 1.815 59.883 58.100 -0.053 0.000 1.125 25 Y CB -0.502 37.931 38.460 -0.044 0.000 0.969 25 Y HN 0.064 nan 8.280 nan 0.000 0.492 26 c N 0.681 119.373 118.600 0.154 0.000 2.440 26 c HA -0.153 4.417 4.570 0.000 0.000 0.278 26 c C 2.494 176.547 174.090 -0.061 0.000 1.295 26 c CA 1.163 57.501 56.329 0.015 0.000 1.738 26 c CB -1.371 41.247 42.510 0.180 0.000 1.987 26 c HN 0.635 nan 8.230 nan 0.000 0.492 27 N N 0.750 119.494 118.700 0.073 0.000 2.149 27 N HA -0.153 4.588 4.740 0.000 0.000 0.188 27 N C 1.769 177.261 175.510 -0.030 0.000 1.019 27 N CA 1.372 54.491 53.050 0.115 0.000 0.857 27 N CB -0.441 38.107 38.487 0.102 0.000 0.997 27 N HN 0.667 nan 8.380 nan 0.000 0.426 28 Q N -0.715 119.007 119.800 -0.130 0.000 2.137 28 Q HA 0.139 4.479 4.340 0.000 0.000 0.198 28 Q C 1.771 177.613 176.000 -0.264 0.000 0.960 28 Q CA 0.740 56.441 55.803 -0.171 0.000 0.847 28 Q CB 0.108 28.726 28.738 -0.200 0.000 0.915 28 Q HN 0.270 nan 8.270 nan 0.000 0.448 29 M N -0.456 118.873 119.600 -0.453 0.000 2.288 29 M HA -0.008 4.472 4.480 0.000 0.000 0.266 29 M C 1.933 178.086 176.300 -0.246 0.000 1.072 29 M CA 1.037 56.003 55.300 -0.556 0.000 1.132 29 M CB -0.383 31.488 32.600 -1.215 0.000 1.386 29 M HN 0.289 nan 8.290 nan 0.000 0.432 30 M N 0.593 120.084 119.600 -0.181 0.000 2.175 30 M HA -0.135 4.345 4.480 0.000 0.000 0.264 30 M C 2.560 178.823 176.300 -0.061 0.000 1.063 30 M CA 1.949 57.175 55.300 -0.123 0.000 1.119 30 M CB -1.494 30.868 32.600 -0.396 0.000 1.377 30 M HN 0.347 nan 8.290 nan 0.000 0.415 31 K N -0.099 120.271 120.400 -0.051 0.000 2.031 31 K HA 0.007 4.327 4.320 0.000 0.000 0.205 31 K C 2.137 178.711 176.600 -0.043 0.000 1.049 31 K CA 1.848 58.121 56.287 -0.023 0.000 0.939 31 K CB -1.280 31.205 32.500 -0.024 0.000 0.717 31 K HN 0.349 nan 8.250 nan 0.000 0.438 32 S N 0.275 115.927 115.700 -0.079 0.000 2.423 32 S HA -0.042 4.428 4.470 0.000 0.000 0.231 32 S C 1.853 176.417 174.600 -0.059 0.000 1.014 32 S CA 0.532 58.685 58.200 -0.078 0.000 0.965 32 S CB -0.038 63.089 63.200 -0.122 0.000 0.785 32 S HN 0.424 nan 8.310 nan 0.000 0.495 33 R N 1.248 121.718 120.500 -0.050 0.000 2.310 33 R HA 0.235 4.575 4.340 0.000 0.000 0.202 33 R C -0.140 176.146 176.300 -0.024 0.000 0.933 33 R CA 0.028 56.114 56.100 -0.022 0.000 1.054 33 R CB -0.948 29.371 30.300 0.031 0.000 0.985 33 R HN 0.495 nan 8.270 nan 0.000 0.489 34 N N -0.151 118.538 118.700 -0.019 0.000 2.815 34 N HA -0.149 4.591 4.740 0.000 0.000 0.249 34 N C 0.044 175.552 175.510 -0.003 0.000 1.114 34 N CA 0.227 53.274 53.050 -0.006 0.000 0.717 34 N CB -1.330 37.154 38.487 -0.005 0.000 1.074 34 N HN 0.163 nan 8.380 nan 0.000 0.555 35 L N -0.255 120.962 121.223 -0.009 0.000 2.607 35 L HA 0.155 4.495 4.340 0.000 0.000 0.228 35 L C 1.474 178.372 176.870 0.047 0.000 1.123 35 L CA 0.975 55.803 54.840 -0.020 0.000 0.890 35 L CB 0.067 42.078 42.059 -0.080 0.000 1.103 35 L HN 0.380 nan 8.230 nan 0.000 0.468 36 T N -5.208 109.396 114.554 0.083 0.000 3.252 36 T HA 0.072 4.423 4.350 0.000 0.000 0.286 36 T C 1.319 176.143 174.700 0.207 0.000 1.013 36 T CA -0.425 61.778 62.100 0.173 0.000 0.914 36 T CB 0.350 69.324 68.868 0.177 0.000 1.131 36 T HN 0.078 nan 8.240 nan 0.000 0.529 37 K N 1.407 121.888 120.400 0.135 0.000 2.026 37 K HA -0.121 4.199 4.320 0.000 0.000 0.208 37 K C 1.097 177.824 176.600 0.212 0.000 1.048 37 K CA 1.769 58.138 56.287 0.137 0.000 0.929 37 K CB 0.022 32.566 32.500 0.072 0.000 0.713 37 K HN 0.259 nan 8.250 nan 0.000 0.439 38 D N -0.201 120.280 120.400 0.135 0.000 2.431 38 D HA 0.033 4.673 4.640 0.000 0.000 0.227 38 D C 0.227 176.401 176.300 -0.210 0.000 1.030 38 D CA 0.352 54.361 54.000 0.015 0.000 0.897 38 D CB 0.666 41.451 40.800 -0.025 0.000 1.058 38 D HN 0.321 nan 8.370 nan 0.000 0.500 39 R N -0.879 119.574 120.500 -0.079 0.000 2.690 39 R HA 0.377 4.717 4.340 0.000 0.000 0.269 39 R C -1.297 175.088 176.300 0.142 0.000 1.037 39 R CA -0.700 55.296 56.100 -0.173 0.000 0.877 39 R CB 0.363 30.568 30.300 -0.158 0.000 1.255 39 R HN -0.195 nan 8.270 nan 0.000 0.467 40 c N 2.119 120.838 118.600 0.198 0.000 2.619 40 c HA 0.164 4.734 4.570 0.000 0.000 0.389 40 c C 0.745 174.947 174.090 0.187 0.000 1.314 40 c CA -0.142 56.327 56.329 0.235 0.000 1.678 40 c CB -0.735 41.872 42.510 0.162 0.000 2.398 40 c HN 0.665 nan 8.230 nan 0.000 0.582 41 K N 5.681 126.202 120.400 0.201 0.000 2.412 41 K HA 0.080 4.400 4.320 0.000 0.000 0.281 41 K C -1.234 175.495 176.600 0.215 0.000 1.027 41 K CA -0.701 55.669 56.287 0.139 0.000 0.989 41 K CB 0.822 33.358 32.500 0.061 0.000 0.935 41 K HN 0.425 nan 8.250 nan 0.000 0.475 42 P HA 0.008 nan 4.420 nan 0.000 0.226 42 P C -0.403 177.023 177.300 0.210 0.000 1.161 42 P CA 0.299 63.508 63.100 0.180 0.000 0.804 42 P CB 0.496 32.253 31.700 0.096 0.000 0.829 43 V N 0.377 120.372 119.914 0.136 0.000 2.888 43 V HA 0.477 4.597 4.120 0.000 0.000 0.309 43 V C -0.586 175.507 176.094 -0.002 0.000 1.114 43 V CA -0.713 61.641 62.300 0.089 0.000 0.940 43 V CB 2.646 34.512 31.823 0.073 0.000 1.021 43 V HN 0.090 nan 8.190 nan 0.000 0.426 44 N N 1.056 119.703 118.700 -0.089 0.000 2.521 44 N HA 0.332 5.072 4.740 0.000 0.000 0.269 44 N C -1.604 173.692 175.510 -0.358 0.000 1.079 44 N CA -0.254 52.647 53.050 -0.248 0.000 0.980 44 N CB 2.561 40.820 38.487 -0.379 0.000 1.667 44 N HN 0.638 nan 8.380 nan 0.000 0.498 45 T N 2.963 117.194 114.554 -0.538 0.000 2.807 45 T HA 0.529 4.879 4.350 0.000 0.000 0.279 45 T C -0.788 173.501 174.700 -0.685 0.000 0.993 45 T CA -0.188 61.536 62.100 -0.626 0.000 0.970 45 T CB 0.446 68.624 68.868 -1.151 0.000 0.950 45 T HN 0.236 nan 8.240 nan 0.000 0.441 46 F N 1.749 121.539 119.950 -0.267 0.000 2.422 46 F HA 0.637 5.163 4.527 -0.001 0.000 0.333 46 F C 0.115 175.703 175.800 -0.354 0.000 1.095 46 F CA -0.876 56.958 58.000 -0.278 0.000 1.038 46 F CB 1.445 40.324 39.000 -0.201 0.000 1.156 46 F HN 0.155 nan 8.300 nan 0.000 0.483 47 V N 2.883 122.722 119.914 -0.126 0.000 2.495 47 V HA 0.257 4.378 4.120 0.000 0.000 0.298 47 V C -0.312 175.682 176.094 -0.167 0.000 1.031 47 V CA -0.818 61.427 62.300 -0.092 0.000 0.871 47 V CB 1.512 33.367 31.823 0.053 0.000 0.988 47 V HN 0.649 nan 8.190 nan 0.000 0.432 48 H N 4.278 123.388 119.070 0.067 0.000 2.498 48 H HA 0.460 5.017 4.556 0.000 0.000 0.239 48 H C -0.220 175.132 175.328 0.040 0.000 1.586 48 H CA -0.127 55.946 56.048 0.041 0.000 1.164 48 H CB 0.384 30.142 29.762 -0.007 0.000 1.597 48 H HN 0.643 nan 8.280 nan 0.000 0.516 49 E N 0.417 120.691 120.200 0.124 0.000 2.431 49 E HA 0.228 4.579 4.350 0.000 0.000 0.268 49 E C 0.047 176.698 176.600 0.084 0.000 0.953 49 E CA -0.852 55.607 56.400 0.099 0.000 0.810 49 E CB 1.557 31.312 29.700 0.091 0.000 1.369 49 E HN 0.312 nan 8.360 nan 0.000 0.440 50 S N -0.055 115.688 115.700 0.070 0.000 2.593 50 S HA 0.056 4.526 4.470 0.000 0.000 0.269 50 S C 1.102 175.745 174.600 0.071 0.000 1.334 50 S CA -0.511 57.727 58.200 0.063 0.000 1.015 50 S CB 0.626 63.856 63.200 0.050 0.000 0.912 50 S HN 0.525 nan 8.310 nan 0.000 0.541 51 L N 2.213 123.478 121.223 0.070 0.000 2.056 51 L HA 0.106 4.447 4.340 0.000 0.000 0.207 51 L C 2.598 179.504 176.870 0.060 0.000 1.078 51 L CA 2.283 57.172 54.840 0.082 0.000 0.749 51 L CB -1.605 40.501 42.059 0.078 0.000 0.901 51 L HN 0.950 nan 8.230 nan 0.000 0.433 52 A N -0.649 122.197 122.820 0.043 0.000 1.917 52 A HA -0.265 4.055 4.320 0.000 0.000 0.219 52 A C 2.025 179.624 177.584 0.024 0.000 1.182 52 A CA 2.122 54.176 52.037 0.028 0.000 0.633 52 A CB -0.918 18.098 19.000 0.026 0.000 0.819 52 A HN 0.539 nan 8.150 nan 0.000 0.448 53 D N -0.604 119.817 120.400 0.036 0.000 2.144 53 D HA -0.069 4.572 4.640 0.000 0.000 0.200 53 D C 2.058 178.376 176.300 0.030 0.000 0.978 53 D CA 1.362 55.383 54.000 0.035 0.000 0.833 53 D CB -0.229 40.600 40.800 0.048 0.000 0.961 53 D HN 0.254 nan 8.370 nan 0.000 0.470 54 V N 0.662 120.606 119.914 0.051 0.000 2.407 54 V HA -0.189 3.931 4.120 0.000 0.000 0.245 54 V C 2.354 178.436 176.094 -0.021 0.000 1.041 54 V CA 1.266 63.600 62.300 0.057 0.000 1.040 54 V CB -0.539 31.378 31.823 0.157 0.000 0.671 54 V HN 0.150 nan 8.190 nan 0.000 0.455 55 Q N 0.342 120.128 119.800 -0.023 0.000 2.181 55 Q HA -0.175 4.165 4.340 0.000 0.000 0.205 55 Q C 2.320 178.259 176.000 -0.101 0.000 0.980 55 Q CA 1.665 57.415 55.803 -0.089 0.000 0.862 55 Q CB -0.446 28.261 28.738 -0.051 0.000 0.905 55 Q HN 0.673 nan 8.270 nan 0.000 0.429 56 A N 0.358 123.139 122.820 -0.065 0.000 2.125 56 A HA -0.106 4.214 4.320 0.000 0.000 0.219 56 A C 2.212 179.719 177.584 -0.129 0.000 1.156 56 A CA 0.874 52.867 52.037 -0.075 0.000 0.671 56 A CB -0.443 18.539 19.000 -0.029 0.000 0.794 56 A HN 0.219 nan 8.150 nan 0.000 0.459 57 V N -0.898 118.931 119.914 -0.141 0.000 2.568 57 V HA -0.327 3.793 4.120 0.000 0.000 0.253 57 V C 2.276 178.195 176.094 -0.291 0.000 1.072 57 V CA 1.906 64.099 62.300 -0.180 0.000 1.084 57 V CB -1.179 30.572 31.823 -0.120 0.000 0.676 57 V HN 0.720 nan 8.190 nan 0.000 0.469 58 c N -0.329 118.043 118.600 -0.380 0.000 2.511 58 c HA 0.027 4.597 4.570 0.000 0.000 0.277 58 c C 2.347 176.023 174.090 -0.690 0.000 1.451 58 c CA 0.698 56.580 56.329 -0.746 0.000 1.735 58 c CB -1.354 40.791 42.510 -0.608 0.000 1.704 58 c HN 0.530 nan 8.230 nan 0.000 0.571 59 S N -0.283 115.208 115.700 -0.349 0.000 2.593 59 S HA 0.124 4.594 4.470 0.000 0.000 0.236 59 S C 0.919 175.450 174.600 -0.116 0.000 0.991 59 S CA -0.067 58.024 58.200 -0.181 0.000 0.963 59 S CB 0.167 63.319 63.200 -0.081 0.000 0.865 59 S HN 0.687 nan 8.310 nan 0.000 0.488 60 Q N 1.219 120.900 119.800 -0.198 0.000 3.078 60 Q HA 0.349 4.689 4.340 0.000 0.000 0.209 60 Q C 0.036 175.981 176.000 -0.092 0.000 1.169 60 Q CA -0.609 54.960 55.803 -0.390 0.000 0.335 60 Q CB 0.262 28.465 28.738 -0.891 0.000 5.772 60 Q HN 0.045 nan 8.270 nan 0.000 0.311 61 K N 2.158 122.437 120.400 -0.202 0.000 2.316 61 K HA 0.086 4.406 4.320 0.000 0.000 0.289 61 K C -0.595 176.036 176.600 0.053 0.000 1.070 61 K CA 0.035 56.362 56.287 0.067 0.000 0.928 61 K CB 0.276 32.835 32.500 0.098 0.000 1.039 61 K HN 0.347 nan 8.250 nan 0.000 0.480 62 N N 3.443 122.155 118.700 0.019 0.000 2.520 62 N HA 0.178 4.918 4.740 0.000 0.000 0.273 62 N C -0.807 174.562 175.510 -0.235 0.000 1.155 62 N CA -0.487 52.362 53.050 -0.335 0.000 0.967 62 N CB 0.784 39.159 38.487 -0.187 0.000 1.092 62 N HN 0.352 nan 8.380 nan 0.000 0.457 63 V N -0.277 119.444 119.914 -0.322 0.000 3.181 63 V HA 0.791 4.911 4.120 0.000 0.000 0.308 63 V C -0.404 175.575 176.094 -0.192 0.000 1.214 63 V CA -1.227 60.960 62.300 -0.188 0.000 1.053 63 V CB 0.928 32.664 31.823 -0.144 0.000 1.069 63 V HN 0.717 nan 8.190 nan 0.000 0.441 64 A N 0.565 123.313 122.820 -0.121 0.000 2.388 64 A HA 0.624 4.944 4.320 0.000 0.000 0.257 64 A C 0.460 177.993 177.584 -0.084 0.000 1.095 64 A CA -0.131 51.849 52.037 -0.096 0.000 0.791 64 A CB -0.043 18.920 19.000 -0.063 0.000 1.029 64 A HN 1.228 nan 8.150 nan 0.000 0.489 65 c N 1.341 119.900 118.600 -0.069 0.000 2.639 65 c HA 0.172 4.742 4.570 0.000 0.000 0.360 65 c C 2.087 176.169 174.090 -0.015 0.000 1.351 65 c CA -0.509 55.800 56.329 -0.033 0.000 2.408 65 c CB 0.008 42.519 42.510 0.002 0.000 2.517 65 c HN 1.041 nan 8.230 nan 0.000 0.696 66 K N 1.622 122.028 120.400 0.011 0.000 2.113 66 K HA -0.185 4.135 4.320 0.000 0.000 0.208 66 K C 1.452 178.056 176.600 0.007 0.000 1.047 66 K CA 1.973 58.268 56.287 0.014 0.000 0.928 66 K CB -0.204 32.316 32.500 0.034 0.000 0.716 66 K HN 0.761 nan 8.250 nan 0.000 0.446 67 N N -0.598 118.104 118.700 0.004 0.000 2.322 67 N HA 0.001 4.741 4.740 0.000 0.000 0.194 67 N C 0.906 176.407 175.510 -0.015 0.000 1.126 67 N CA 0.981 54.026 53.050 -0.008 0.000 0.845 67 N CB 0.873 39.348 38.487 -0.020 0.000 0.976 67 N HN 0.276 nan 8.380 nan 0.000 0.475 68 G N -0.293 108.496 108.800 -0.018 0.000 2.234 68 G HA2 -0.277 3.683 3.960 0.000 0.000 0.235 68 G HA3 -0.277 3.683 3.960 0.000 0.000 0.235 68 G C -0.106 174.777 174.900 -0.029 0.000 0.997 68 G CA 0.041 45.127 45.100 -0.023 0.000 0.623 68 G HN 0.488 nan 8.290 nan 0.000 0.514 69 Q N 0.353 120.135 119.800 -0.030 0.000 2.492 69 Q HA 0.458 4.799 4.340 0.000 0.000 0.238 69 Q C 1.311 177.283 176.000 -0.046 0.000 1.045 69 Q CA 0.973 56.758 55.803 -0.030 0.000 0.934 69 Q CB 0.432 29.153 28.738 -0.027 0.000 1.276 69 Q HN 0.487 nan 8.270 nan 0.000 0.521 70 T N -2.535 111.992 114.554 -0.046 0.000 3.228 70 T HA 0.083 4.433 4.350 0.000 0.000 0.278 70 T C 0.236 174.879 174.700 -0.095 0.000 1.014 70 T CA -0.533 61.520 62.100 -0.078 0.000 0.904 70 T CB -0.159 68.673 68.868 -0.060 0.000 1.110 70 T HN 0.606 nan 8.240 nan 0.000 0.541 71 N N 0.486 119.154 118.700 -0.053 0.000 2.376 71 N HA 0.172 4.912 4.740 0.000 0.000 0.249 71 N C -0.443 175.006 175.510 -0.103 0.000 1.140 71 N CA -0.442 52.615 53.050 0.011 0.000 0.870 71 N CB -0.671 37.905 38.487 0.147 0.000 1.124 71 N HN 0.277 nan 8.380 nan 0.000 0.505 72 c N 0.328 118.746 118.600 -0.303 0.000 2.358 72 c HA 0.609 5.179 4.570 0.000 0.000 0.354 72 c C -0.749 172.917 174.090 -0.706 0.000 1.183 72 c CA -0.319 55.836 56.329 -0.291 0.000 2.150 72 c CB 0.097 42.504 42.510 -0.172 0.000 2.361 72 c HN 0.456 nan 8.230 nan 0.000 0.535 73 Y N 0.654 120.881 120.300 -0.121 0.000 2.457 73 Y HA 0.460 5.010 4.550 0.000 0.000 0.343 73 Y C -0.094 175.710 175.900 -0.160 0.000 0.994 73 Y CA -0.425 57.597 58.100 -0.131 0.000 1.031 73 Y CB 1.295 39.667 38.460 -0.147 0.000 1.246 73 Y HN 0.607 nan 8.280 nan 0.000 0.449 74 Q N 2.095 121.872 119.800 -0.039 0.000 2.293 74 Q HA 0.503 4.844 4.340 0.000 0.000 0.261 74 Q C -0.558 175.391 176.000 -0.085 0.000 0.960 74 Q CA -0.872 54.891 55.803 -0.068 0.000 0.882 74 Q CB 1.289 29.982 28.738 -0.075 0.000 1.275 74 Q HN 0.793 nan 8.270 nan 0.000 0.445 75 S N 3.056 118.744 115.700 -0.021 0.000 2.560 75 S HA 0.024 4.494 4.470 0.000 0.000 0.284 75 S C 0.378 175.056 174.600 0.130 0.000 1.327 75 S CA -0.280 57.920 58.200 -0.001 0.000 1.055 75 S CB 0.352 63.594 63.200 0.070 0.000 0.868 75 S HN 0.668 nan 8.310 nan 0.000 0.506 76 Y N 1.866 122.243 120.300 0.128 0.000 2.314 76 Y HA 0.099 4.650 4.550 0.001 0.000 0.293 76 Y C 1.513 177.551 175.900 0.231 0.000 1.129 76 Y CA 0.042 58.219 58.100 0.128 0.000 1.201 76 Y CB -0.687 37.820 38.460 0.079 0.000 0.999 76 Y HN 0.597 nan 8.280 nan 0.000 0.541 77 S N -0.612 115.289 115.700 0.334 0.000 2.651 77 S HA 0.403 4.874 4.470 0.000 0.000 0.291 77 S C 0.256 174.847 174.600 -0.015 0.000 1.141 77 S CA -0.750 57.556 58.200 0.177 0.000 1.027 77 S CB 1.503 64.765 63.200 0.103 0.000 1.043 77 S HN 0.273 nan 8.310 nan 0.000 0.530 78 T N -0.195 114.211 114.554 -0.247 0.000 2.868 78 T HA 0.616 4.966 4.350 0.000 0.000 0.292 78 T C -0.193 174.442 174.700 -0.108 0.000 1.028 78 T CA -0.515 61.360 62.100 -0.375 0.000 1.059 78 T CB 0.056 68.707 68.868 -0.362 0.000 0.991 78 T HN 0.497 nan 8.240 nan 0.000 0.531 79 M N 1.463 121.026 119.600 -0.061 0.000 2.591 79 M HA 0.389 4.869 4.480 0.000 0.000 0.306 79 M C 0.008 176.331 176.300 0.038 0.000 1.190 79 M CA -0.931 54.380 55.300 0.018 0.000 0.889 79 M CB 2.620 35.259 32.600 0.066 0.000 1.728 79 M HN 0.760 nan 8.290 nan 0.000 0.458 80 S N 3.047 118.789 115.700 0.069 0.000 2.474 80 S HA 0.607 5.077 4.470 0.000 0.000 0.276 80 S C -0.687 174.035 174.600 0.204 0.000 1.227 80 S CA -0.653 57.605 58.200 0.095 0.000 1.050 80 S CB -0.336 62.908 63.200 0.073 0.000 0.939 80 S HN 0.541 nan 8.310 nan 0.000 0.490 81 I N 1.852 122.520 120.570 0.162 0.000 2.934 81 I HA 0.711 4.881 4.170 0.000 0.000 0.306 81 I C -0.777 175.430 176.117 0.149 0.000 1.110 81 I CA -0.755 60.644 61.300 0.164 0.000 1.019 81 I CB 2.476 40.531 38.000 0.092 0.000 1.227 81 I HN 0.322 nan 8.210 nan 0.000 0.434 82 T N 2.169 116.802 114.554 0.132 0.000 2.812 82 T HA 0.267 4.617 4.350 0.000 0.000 0.282 82 T C -1.034 173.723 174.700 0.094 0.000 0.990 82 T CA -0.283 61.883 62.100 0.109 0.000 0.960 82 T CB 0.997 69.945 68.868 0.133 0.000 0.948 82 T HN 0.683 nan 8.240 nan 0.000 0.438 83 D N 2.261 122.699 120.400 0.065 0.000 2.249 83 D HA 0.279 4.919 4.640 0.000 0.000 0.246 83 D C -0.715 175.642 176.300 0.095 0.000 1.114 83 D CA -0.339 53.685 54.000 0.039 0.000 0.854 83 D CB 0.921 41.743 40.800 0.037 0.000 1.132 83 D HN 0.459 nan 8.370 nan 0.000 0.461 84 c N 4.942 123.595 118.600 0.087 0.000 2.345 84 c HA 0.635 5.205 4.570 0.000 0.000 0.323 84 c C 0.028 174.234 174.090 0.194 0.000 1.276 84 c CA -0.839 55.577 56.329 0.144 0.000 1.543 84 c CB 0.313 42.838 42.510 0.026 0.000 2.211 84 c HN 0.636 nan 8.230 nan 0.000 0.493 85 R N 1.723 122.396 120.500 0.288 0.000 2.698 85 R HA 0.604 4.944 4.340 0.000 0.000 0.275 85 R C -0.824 175.625 176.300 0.249 0.000 1.001 85 R CA -0.572 55.706 56.100 0.298 0.000 0.896 85 R CB 1.405 31.796 30.300 0.152 0.000 1.218 85 R HN 0.723 nan 8.270 nan 0.000 0.462 86 E N 1.689 121.954 120.200 0.109 0.000 2.413 86 E HA 0.017 4.367 4.350 0.000 0.000 0.263 86 E C -0.358 176.172 176.600 -0.117 0.000 1.015 86 E CA 0.149 56.414 56.400 -0.226 0.000 0.916 86 E CB 0.838 30.426 29.700 -0.186 0.000 0.947 86 E HN 0.646 nan 8.360 nan 0.000 0.440 87 T N 0.441 114.898 114.554 -0.162 0.000 2.923 87 T HA 0.408 4.758 4.350 0.000 0.000 0.281 87 T C 1.236 175.893 174.700 -0.071 0.000 0.995 87 T CA -0.346 61.708 62.100 -0.076 0.000 0.985 87 T CB 1.508 70.341 68.868 -0.058 0.000 1.114 87 T HN 0.471 nan 8.240 nan 0.000 0.548 88 G N 0.161 108.938 108.800 -0.038 0.000 2.470 88 G HA2 -0.100 3.860 3.960 0.000 0.000 0.220 88 G HA3 -0.100 3.860 3.960 0.000 0.000 0.220 88 G C 1.424 176.302 174.900 -0.036 0.000 1.121 88 G CA 0.625 45.707 45.100 -0.030 0.000 0.766 88 G HN 0.721 nan 8.290 nan 0.000 0.553 89 S N -0.031 115.643 115.700 -0.043 0.000 2.561 89 S HA 0.131 4.601 4.470 0.000 0.000 0.225 89 S C 1.340 175.906 174.600 -0.057 0.000 0.977 89 S CA 0.025 58.200 58.200 -0.042 0.000 0.926 89 S CB 0.118 63.298 63.200 -0.033 0.000 0.769 89 S HN 0.292 nan 8.310 nan 0.000 0.533 90 S N 2.242 117.890 115.700 -0.086 0.000 2.525 90 S HA 0.216 4.686 4.470 0.000 0.000 0.285 90 S C -0.274 174.294 174.600 -0.053 0.000 1.283 90 S CA -0.050 58.082 58.200 -0.113 0.000 1.072 90 S CB 0.097 63.174 63.200 -0.205 0.000 0.867 90 S HN 0.371 nan 8.310 nan 0.000 0.492 91 K N 4.604 124.984 120.400 -0.034 0.000 2.656 91 K HA 0.110 4.431 4.320 0.000 0.000 0.253 91 K C -1.456 175.164 176.600 0.034 0.000 1.002 91 K CA -0.676 55.619 56.287 0.013 0.000 0.880 91 K CB 0.753 33.254 32.500 0.002 0.000 1.232 91 K HN 0.736 nan 8.250 nan 0.000 0.456 92 Y N 6.109 126.396 120.300 -0.023 0.000 2.944 92 Y HA -0.069 4.480 4.550 -0.001 0.000 0.340 92 Y C -1.317 174.580 175.900 -0.005 0.000 1.275 92 Y CA -0.078 58.017 58.100 -0.008 0.000 1.590 92 Y CB 0.826 39.285 38.460 -0.002 0.000 1.218 92 Y HN 0.514 nan 8.280 nan 0.000 0.576 93 P HA 0.039 nan 4.420 nan 0.000 0.261 93 P C -0.763 176.292 177.300 -0.408 0.000 1.268 93 P CA 0.315 62.784 63.100 -1.050 0.000 0.833 93 P CB 0.426 31.538 31.700 -0.981 0.000 1.231 94 N N 0.868 119.441 118.700 -0.211 0.000 3.188 94 N HA 0.102 4.842 4.740 0.000 0.000 0.279 94 N C -0.129 175.338 175.510 -0.072 0.000 1.213 94 N CA -0.097 52.887 53.050 -0.109 0.000 1.138 94 N CB -0.108 38.331 38.487 -0.080 0.000 1.417 94 N HN 0.140 nan 8.380 nan 0.000 0.526 95 c N 1.169 119.742 118.600 -0.045 0.000 2.662 95 c HA 0.534 5.105 4.570 0.000 0.000 0.420 95 c C 1.075 175.089 174.090 -0.128 0.000 1.314 95 c CA -0.594 55.698 56.329 -0.061 0.000 1.963 95 c CB -0.512 42.069 42.510 0.119 0.000 2.686 95 c HN 0.590 nan 8.230 nan 0.000 0.609 96 A N 3.045 125.646 122.820 -0.365 0.000 2.393 96 A HA 0.818 5.139 4.320 0.000 0.000 0.306 96 A C -1.455 175.789 177.584 -0.567 0.000 1.050 96 A CA -0.365 51.499 52.037 -0.288 0.000 0.724 96 A CB 0.711 19.621 19.000 -0.151 0.000 1.248 96 A HN 0.810 nan 8.150 nan 0.000 0.424 97 Y N 0.598 120.917 120.300 0.032 0.000 2.477 97 Y HA 0.547 5.096 4.550 -0.001 0.000 0.347 97 Y C 0.177 176.106 175.900 0.049 0.000 0.981 97 Y CA -0.687 57.440 58.100 0.045 0.000 1.033 97 Y CB 2.314 40.812 38.460 0.063 0.000 1.245 97 Y HN 0.728 nan 8.280 nan 0.000 0.455 98 K N 1.197 121.711 120.400 0.189 0.000 2.172 98 K HA 0.481 4.802 4.320 0.000 0.000 0.276 98 K C -0.850 175.851 176.600 0.169 0.000 1.013 98 K CA -0.288 56.083 56.287 0.140 0.000 0.913 98 K CB 0.831 33.388 32.500 0.096 0.000 1.055 98 K HN 0.687 nan 8.250 nan 0.000 0.461 99 T N 3.095 117.734 114.554 0.142 0.000 2.767 99 T HA 0.258 4.609 4.350 0.000 0.000 0.288 99 T C -0.868 173.883 174.700 0.085 0.000 0.963 99 T CA -0.328 61.856 62.100 0.140 0.000 1.019 99 T CB 1.247 70.204 68.868 0.149 0.000 0.923 99 T HN 0.562 nan 8.240 nan 0.000 0.468 100 T N 3.684 118.282 114.554 0.073 0.000 2.881 100 T HA 0.400 4.750 4.350 0.000 0.000 0.291 100 T C -0.603 174.111 174.700 0.024 0.000 0.990 100 T CA -0.727 61.398 62.100 0.042 0.000 0.976 100 T CB 1.688 70.585 68.868 0.048 0.000 0.970 100 T HN 0.477 nan 8.240 nan 0.000 0.438 101 Q N 2.415 122.210 119.800 -0.008 0.000 2.256 101 Q HA 0.799 5.139 4.340 0.000 0.000 0.257 101 Q C -1.083 174.909 176.000 -0.014 0.000 0.936 101 Q CA -0.421 55.362 55.803 -0.033 0.000 0.903 101 Q CB 1.257 29.938 28.738 -0.095 0.000 1.263 101 Q HN 0.898 nan 8.270 nan 0.000 0.440 102 A N 3.635 126.454 122.820 -0.001 0.000 2.586 102 A HA 0.712 5.033 4.320 0.000 0.000 0.290 102 A C -1.620 175.970 177.584 0.010 0.000 1.086 102 A CA -0.933 51.108 52.037 0.007 0.000 0.665 102 A CB 1.500 20.515 19.000 0.025 0.000 1.279 102 A HN 0.762 nan 8.150 nan 0.000 0.423 103 N N 0.695 119.394 118.700 -0.002 0.000 2.491 103 N HA 0.565 5.306 4.740 0.000 0.000 0.274 103 N C -1.138 174.348 175.510 -0.041 0.000 1.023 103 N CA -0.428 52.611 53.050 -0.018 0.000 0.902 103 N CB 1.558 40.025 38.487 -0.033 0.000 1.267 103 N HN 0.505 nan 8.380 nan 0.000 0.503 104 K N 0.776 121.151 120.400 -0.042 0.000 2.480 104 K HA 0.394 4.714 4.320 0.000 0.000 0.258 104 K C -0.813 175.720 176.600 -0.112 0.000 0.990 104 K CA -0.770 55.489 56.287 -0.046 0.000 0.857 104 K CB 1.742 34.276 32.500 0.057 0.000 1.384 104 K HN 0.525 nan 8.250 nan 0.000 0.446 105 H N 1.437 120.538 119.070 0.051 0.000 2.629 105 H HA 0.243 4.799 4.556 0.000 0.000 0.357 105 H C 0.348 175.688 175.328 0.020 0.000 1.121 105 H CA -0.040 56.030 56.048 0.036 0.000 1.406 105 H CB 0.897 30.674 29.762 0.024 0.000 1.456 105 H HN 0.489 nan 8.280 nan 0.000 0.579 106 I N -0.017 120.616 120.570 0.104 0.000 2.498 106 I HA 0.498 4.668 4.170 0.000 0.000 0.301 106 I C -0.490 175.522 176.117 -0.174 0.000 0.984 106 I CA -0.787 60.483 61.300 -0.049 0.000 1.204 106 I CB 1.383 39.381 38.000 -0.002 0.000 1.362 106 I HN 0.300 nan 8.210 nan 0.000 0.471 107 I N 6.099 126.434 120.570 -0.392 0.000 2.436 107 I HA 0.517 4.688 4.170 0.000 0.000 0.289 107 I C -0.364 175.449 176.117 -0.507 0.000 1.010 107 I CA -0.891 60.215 61.300 -0.324 0.000 1.098 107 I CB 2.018 39.875 38.000 -0.239 0.000 1.266 107 I HN 0.585 nan 8.210 nan 0.000 0.434 108 V N 2.615 122.341 119.914 -0.314 0.000 3.074 108 V HA 0.961 5.081 4.120 0.000 0.000 0.314 108 V C -0.266 175.755 176.094 -0.121 0.000 1.117 108 V CA -0.772 61.344 62.300 -0.306 0.000 1.014 108 V CB 1.745 33.402 31.823 -0.277 0.000 1.057 108 V HN 0.738 nan 8.190 nan 0.000 0.438 109 A N 0.856 123.637 122.820 -0.064 0.000 2.324 109 A HA 0.828 5.148 4.320 0.000 0.000 0.330 109 A C -0.276 177.245 177.584 -0.106 0.000 1.165 109 A CA -0.402 51.647 52.037 0.019 0.000 0.813 109 A CB 0.991 20.086 19.000 0.157 0.000 1.197 109 A HN 1.150 nan 8.150 nan 0.000 0.484 110 c N 0.829 119.340 118.600 -0.148 0.000 2.493 110 c HA 0.838 5.408 4.570 0.000 0.000 0.326 110 c C 0.027 173.857 174.090 -0.434 0.000 1.200 110 c CA -0.433 55.584 56.329 -0.521 0.000 1.739 110 c CB 0.960 42.796 42.510 -1.123 0.000 2.300 110 c HN 0.949 nan 8.230 nan 0.000 0.500 111 E N 0.141 120.097 120.200 -0.407 0.000 2.390 111 E HA 0.622 4.973 4.350 0.000 0.000 0.277 111 E C -0.165 176.470 176.600 0.060 0.000 0.939 111 E CA -0.241 56.139 56.400 -0.033 0.000 0.769 111 E CB 2.326 32.032 29.700 0.010 0.000 1.251 111 E HN 1.258 nan 8.360 nan 0.000 0.450 112 G N 1.962 110.906 108.800 0.240 0.000 2.466 112 G HA2 -0.148 3.812 3.960 0.000 0.000 0.316 112 G HA3 -0.148 3.812 3.960 0.000 0.000 0.316 112 G C -1.267 173.729 174.900 0.160 0.000 1.270 112 G CA -0.380 44.802 45.100 0.137 0.000 0.982 112 G HN 0.630 nan 8.290 nan 0.000 0.506 113 N N 0.778 119.528 118.700 0.083 0.000 2.549 113 N HA 0.498 5.239 4.740 0.000 0.000 0.290 113 N C -2.601 172.934 175.510 0.040 0.000 1.122 113 N CA -0.987 52.102 53.050 0.064 0.000 0.885 113 N CB 1.996 40.501 38.487 0.031 0.000 1.455 113 N HN 0.523 nan 8.380 nan 0.000 0.521 114 P HA 0.173 nan 4.420 nan 0.000 0.274 114 P C -1.319 176.037 177.300 0.092 0.000 1.237 114 P CA -0.083 63.048 63.100 0.052 0.000 0.793 114 P CB 0.540 32.255 31.700 0.026 0.000 0.977 115 Y N 2.163 122.423 120.300 -0.067 0.000 2.404 115 Y HA 0.428 4.979 4.550 0.001 0.000 0.344 115 Y C -0.255 175.573 175.900 -0.121 0.000 0.970 115 Y CA -0.622 57.426 58.100 -0.086 0.000 1.180 115 Y CB 0.237 38.637 38.460 -0.100 0.000 1.138 115 Y HN 0.205 nan 8.280 nan 0.000 0.510 116 V N 3.894 123.645 119.914 -0.272 0.000 3.160 116 V HA 0.765 4.886 4.120 0.000 0.000 0.310 116 V C -3.030 172.805 176.094 -0.430 0.000 1.181 116 V CA -3.222 58.899 62.300 -0.300 0.000 1.047 116 V CB 1.952 33.672 31.823 -0.172 0.000 1.068 116 V HN 0.539 nan 8.190 nan 0.000 0.441 117 P HA 0.407 nan 4.420 nan 0.000 0.280 117 P C 0.270 177.133 177.300 -0.728 0.000 1.244 117 P CA 0.056 62.713 63.100 -0.739 0.000 0.784 117 P CB 1.232 32.195 31.700 -1.228 0.000 0.913 118 V N -0.452 119.215 119.914 -0.411 0.000 3.398 118 V HA 0.424 4.545 4.120 0.000 0.000 0.298 118 V C -0.293 175.947 176.094 0.244 0.000 1.496 118 V CA 0.094 62.356 62.300 -0.063 0.000 1.044 118 V CB -0.825 30.988 31.823 -0.017 0.000 0.880 118 V HN 0.614 nan 8.190 nan 0.000 0.443 119 H N -0.242 118.898 119.070 0.117 0.000 3.123 119 H HA 0.533 5.089 4.556 0.000 0.000 0.346 119 H C -2.068 173.392 175.328 0.219 0.000 1.138 119 H CA -0.986 55.211 56.048 0.247 0.000 1.273 119 H CB 1.615 31.438 29.762 0.100 0.000 1.926 119 H HN 0.129 nan 8.280 nan 0.000 0.524 120 F N 4.712 124.340 119.950 -0.537 0.000 2.413 120 F HA 0.220 4.747 4.527 0.001 0.000 0.359 120 F C 0.600 175.835 175.800 -0.942 0.000 1.122 120 F CA -0.050 57.542 58.000 -0.680 0.000 1.160 120 F CB 0.756 39.136 39.000 -1.034 0.000 1.146 120 F HN 0.802 nan 8.300 nan 0.000 0.514 121 D N 3.558 123.375 120.400 -0.971 0.000 2.202 121 D HA 0.350 4.990 4.640 0.000 0.000 0.214 121 D C -0.245 175.934 176.300 -0.202 0.000 0.967 121 D CA 1.262 54.986 54.000 -0.460 0.000 0.871 121 D CB 0.409 41.074 40.800 -0.224 0.000 1.020 121 D HN 0.582 nan 8.370 nan 0.000 0.474 122 A N -1.198 121.387 122.820 -0.392 0.000 2.567 122 A HA 0.563 4.883 4.320 0.000 0.000 0.291 122 A C -1.398 176.145 177.584 -0.068 0.000 1.048 122 A CA -0.375 51.632 52.037 -0.049 0.000 0.661 122 A CB 0.820 19.793 19.000 -0.045 0.000 1.288 122 A HN 0.131 nan 8.150 nan 0.000 0.424 123 S N -0.273 115.516 115.700 0.148 0.000 2.500 123 S HA 0.879 5.350 4.470 0.000 0.000 0.301 123 S C -0.121 174.542 174.600 0.105 0.000 1.092 123 S CA -0.002 58.289 58.200 0.152 0.000 1.030 123 S CB 1.088 64.423 63.200 0.225 0.000 1.031 123 S HN 2.284 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.984 119.914 0.116 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.369 62.300 0.114 0.000 1.235 124 V CB 0.000 31.866 31.823 0.072 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556