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 1jvu_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 2.113 122.323 120.200 0.016 0.000 2.197 2 E HA 0.471 4.861 4.350 0.066 0.000 0.281 2 E C 0.554 177.170 176.600 0.027 0.000 0.995 2 E CA -0.110 56.303 56.400 0.020 0.000 0.808 2 E CB 0.962 30.673 29.700 0.018 0.000 1.093 2 E HN 0.777 nan 8.360 nan 0.000 0.394 3 T N 1.215 115.787 114.554 0.031 0.000 2.860 3 T HA 0.265 4.654 4.350 0.066 0.000 0.299 3 T C 1.227 175.958 174.700 0.050 0.000 1.045 3 T CA -0.074 62.048 62.100 0.036 0.000 1.071 3 T CB 1.510 70.398 68.868 0.034 0.000 0.985 3 T HN 0.508 nan 8.240 nan 0.000 0.537 4 A N 1.431 124.283 122.820 0.053 0.000 1.933 4 A HA 0.197 4.557 4.320 0.066 0.000 0.218 4 A C 2.626 180.275 177.584 0.108 0.000 1.175 4 A CA 1.632 53.716 52.037 0.078 0.000 0.628 4 A CB -1.460 17.577 19.000 0.063 0.000 0.814 4 A HN 1.220 nan 8.150 nan 0.000 0.444 5 A N -0.152 122.712 122.820 0.073 0.000 1.898 5 A HA 0.195 4.555 4.320 0.066 0.000 0.216 5 A C 2.478 180.143 177.584 0.134 0.000 1.181 5 A CA 1.941 54.026 52.037 0.080 0.000 0.620 5 A CB -0.917 18.101 19.000 0.030 0.000 0.819 5 A HN 1.006 nan 8.150 nan 0.000 0.442 6 A N -0.293 122.584 122.820 0.094 0.000 1.930 6 A HA -0.116 4.243 4.320 0.066 0.000 0.217 6 A C 2.113 179.748 177.584 0.084 0.000 1.175 6 A CA 1.877 53.963 52.037 0.081 0.000 0.627 6 A CB -0.405 18.625 19.000 0.050 0.000 0.815 6 A HN 0.548 nan 8.150 nan 0.000 0.443 7 K N -1.397 119.056 120.400 0.088 0.000 2.097 7 K HA -0.150 4.210 4.320 0.066 0.000 0.206 7 K C 1.770 178.411 176.600 0.068 0.000 1.049 7 K CA 1.559 57.881 56.287 0.059 0.000 0.933 7 K CB -0.334 32.205 32.500 0.066 0.000 0.717 7 K HN 0.400 nan 8.250 nan 0.000 0.442 8 F N 2.209 122.181 119.950 0.037 0.000 2.095 8 F HA -0.176 4.385 4.527 0.057 0.000 0.298 8 F C 1.816 177.651 175.800 0.060 0.000 1.104 8 F CA 1.783 59.849 58.000 0.110 0.000 1.232 8 F CB 0.000 39.083 39.000 0.138 0.000 0.987 8 F HN 0.127 nan 8.300 nan 0.000 0.475 9 E N -0.161 120.162 120.200 0.204 0.000 2.110 9 E HA -0.253 4.137 4.350 0.066 0.000 0.193 9 E C 2.308 178.881 176.600 -0.045 0.000 0.988 9 E CA 1.101 57.552 56.400 0.084 0.000 0.804 9 E CB -0.273 29.509 29.700 0.136 0.000 0.745 9 E HN 0.416 nan 8.360 nan 0.000 0.458 10 R N 1.025 121.491 120.500 -0.057 0.000 2.075 10 R HA -0.152 4.227 4.340 0.066 0.000 0.232 10 R C 2.131 178.329 176.300 -0.170 0.000 1.126 10 R CA 1.510 57.563 56.100 -0.078 0.000 0.963 10 R CB 0.087 30.352 30.300 -0.058 0.000 0.858 10 R HN 0.169 nan 8.270 nan 0.000 0.435 11 Q N -1.468 118.109 119.800 -0.372 0.000 2.269 11 Q HA -0.070 4.310 4.340 0.066 0.000 0.201 11 Q C 0.991 176.354 176.000 -1.061 0.000 0.946 11 Q CA 0.834 56.209 55.803 -0.713 0.000 0.877 11 Q CB 0.438 28.574 28.738 -1.003 0.000 0.963 11 Q HN 0.585 nan 8.270 nan 0.000 0.472 12 H N -1.971 116.758 119.070 -0.570 0.000 3.241 12 H HA 0.252 4.853 4.556 0.074 0.000 0.260 12 H C 0.118 175.232 175.328 -0.358 0.000 1.084 12 H CA 0.030 55.656 56.048 -0.704 0.000 1.203 12 H CB 0.880 30.002 29.762 -1.067 0.000 1.524 12 H HN 0.086 nan 8.280 nan 0.000 0.521 13 M N 1.550 121.093 119.600 -0.095 0.000 2.180 13 M HA 0.211 4.731 4.480 0.066 0.000 0.350 13 M C -0.591 175.761 176.300 0.086 0.000 1.125 13 M CA -0.242 55.070 55.300 0.020 0.000 1.031 13 M CB 1.520 34.152 32.600 0.053 0.000 1.623 13 M HN -0.011 nan 8.290 nan 0.000 0.451 14 D N 1.163 121.603 120.400 0.066 0.000 2.429 14 D HA 0.310 4.989 4.640 0.066 0.000 0.255 14 D C 0.069 176.448 176.300 0.131 0.000 1.257 14 D CA -0.051 53.999 54.000 0.083 0.000 0.890 14 D CB 0.833 41.684 40.800 0.086 0.000 1.267 14 D HN 0.413 nan 8.370 nan 0.000 0.521 15 S N 0.007 115.769 115.700 0.103 0.000 2.522 15 S HA -0.101 4.409 4.470 0.066 0.000 0.227 15 S C 2.049 176.711 174.600 0.103 0.000 0.986 15 S CA 0.746 59.011 58.200 0.108 0.000 0.929 15 S CB 0.044 63.291 63.200 0.078 0.000 0.769 15 S HN 0.605 nan 8.310 nan 0.000 0.529 16 S N 2.286 118.044 115.700 0.096 0.000 2.348 16 S HA -0.112 4.398 4.470 0.066 0.000 0.221 16 S C 1.275 175.914 174.600 0.066 0.000 1.033 16 S CA 1.261 59.502 58.200 0.068 0.000 1.010 16 S CB -1.170 62.060 63.200 0.051 0.000 0.891 16 S HN 0.575 nan 8.310 nan 0.000 0.442 17 T N -0.028 114.586 114.554 0.100 0.000 2.922 17 T HA 0.584 4.974 4.350 0.066 0.000 0.285 17 T C 0.985 175.641 174.700 -0.072 0.000 1.005 17 T CA -0.178 61.917 62.100 -0.007 0.000 1.061 17 T CB 1.639 70.458 68.868 -0.081 0.000 1.007 17 T HN 0.389 nan 8.240 nan 0.000 0.502 18 S N 0.416 116.022 115.700 -0.157 0.000 2.528 18 S HA 0.536 5.046 4.470 0.066 0.000 0.219 18 S C 0.711 175.108 174.600 -0.338 0.000 0.985 18 S CA -0.138 57.974 58.200 -0.147 0.000 0.914 18 S CB -0.269 62.881 63.200 -0.083 0.000 0.776 18 S HN 1.353 nan 8.310 nan 0.000 0.526 19 A N 0.380 122.844 122.820 -0.594 0.000 2.586 19 A HA 0.799 5.159 4.320 0.066 0.000 0.290 19 A C -0.666 176.426 177.584 -0.820 0.000 1.086 19 A CA -0.535 51.103 52.037 -0.665 0.000 0.665 19 A CB 0.217 19.029 19.000 -0.313 0.000 1.279 19 A HN 0.900 nan 8.150 nan 0.000 0.423 20 A N 0.580 122.969 122.820 -0.719 0.000 2.548 20 A HA 0.468 4.828 4.320 0.066 0.000 0.247 20 A C 1.092 178.396 177.584 -0.466 0.000 1.067 20 A CA 0.635 52.147 52.037 -0.876 0.000 0.757 20 A CB -0.320 18.356 19.000 -0.540 0.000 0.996 20 A HN 1.300 nan 8.150 nan 0.000 0.504 21 S N 0.934 116.443 115.700 -0.318 0.000 2.428 21 S HA 0.059 4.568 4.470 0.066 0.000 0.230 21 S C 0.967 175.555 174.600 -0.019 0.000 1.014 21 S CA 0.968 59.122 58.200 -0.077 0.000 0.957 21 S CB -0.362 62.864 63.200 0.043 0.000 0.784 21 S HN 1.321 nan 8.310 nan 0.000 0.499 22 S N -0.893 114.822 115.700 0.024 0.000 2.694 22 S HA 0.320 4.830 4.470 0.066 0.000 0.273 22 S C 0.294 174.930 174.600 0.061 0.000 1.180 22 S CA -0.438 57.782 58.200 0.033 0.000 0.864 22 S CB 0.804 64.029 63.200 0.042 0.000 1.198 22 S HN -0.021 nan 8.310 nan 0.000 0.499 23 S N 0.684 116.416 115.700 0.054 0.000 2.522 23 S HA 0.118 4.628 4.470 0.066 0.000 0.227 23 S C 1.152 175.807 174.600 0.092 0.000 0.986 23 S CA 0.251 58.491 58.200 0.067 0.000 0.929 23 S CB -0.630 62.598 63.200 0.047 0.000 0.769 23 S HN 0.639 nan 8.310 nan 0.000 0.529 24 N N 0.299 119.050 118.700 0.086 0.000 2.336 24 N HA 0.077 4.856 4.740 0.066 0.000 0.189 24 N C 1.112 176.668 175.510 0.076 0.000 1.113 24 N CA 0.005 53.099 53.050 0.074 0.000 0.858 24 N CB 0.023 38.534 38.487 0.040 0.000 0.970 24 N HN 0.465 nan 8.380 nan 0.000 0.471 25 Y N 1.324 121.608 120.300 -0.027 0.000 2.081 25 Y HA -0.346 4.241 4.550 0.062 0.000 0.280 25 Y C 2.505 178.344 175.900 -0.102 0.000 1.163 25 Y CA 1.774 59.831 58.100 -0.071 0.000 1.135 25 Y CB -0.508 37.911 38.460 -0.068 0.000 0.970 25 Y HN 0.074 nan 8.280 nan 0.000 0.498 26 c N 0.849 119.499 118.600 0.083 0.000 2.429 26 c HA -0.188 4.422 4.570 0.066 0.000 0.277 26 c C 2.508 176.518 174.090 -0.134 0.000 1.262 26 c CA 1.307 57.607 56.329 -0.049 0.000 1.733 26 c CB -1.386 41.195 42.510 0.119 0.000 2.010 26 c HN 0.647 nan 8.230 nan 0.000 0.483 27 N N 0.535 119.253 118.700 0.030 0.000 2.104 27 N HA -0.177 4.603 4.740 0.066 0.000 0.190 27 N C 1.806 177.288 175.510 -0.046 0.000 1.024 27 N CA 1.255 54.357 53.050 0.085 0.000 0.853 27 N CB -0.644 37.908 38.487 0.107 0.000 1.008 27 N HN 0.717 nan 8.380 nan 0.000 0.424 28 Q N -0.095 119.620 119.800 -0.142 0.000 1.994 28 Q HA -0.040 4.339 4.340 0.066 0.000 0.198 28 Q C 1.730 177.562 176.000 -0.281 0.000 0.976 28 Q CA 1.044 56.732 55.803 -0.192 0.000 0.828 28 Q CB 0.043 28.650 28.738 -0.218 0.000 0.894 28 Q HN 0.137 nan 8.270 nan 0.000 0.432 29 M N -0.003 119.293 119.600 -0.508 0.000 2.159 29 M HA -0.134 4.385 4.480 0.066 0.000 0.263 29 M C 2.165 178.281 176.300 -0.306 0.000 1.063 29 M CA 1.236 56.168 55.300 -0.613 0.000 1.110 29 M CB -0.856 30.945 32.600 -1.332 0.000 1.374 29 M HN 0.356 nan 8.290 nan 0.000 0.411 30 M N -0.135 119.323 119.600 -0.236 0.000 2.159 30 M HA -0.174 4.346 4.480 0.066 0.000 0.263 30 M C 2.099 178.357 176.300 -0.070 0.000 1.063 30 M CA 1.462 56.677 55.300 -0.142 0.000 1.110 30 M CB -1.191 31.154 32.600 -0.425 0.000 1.374 30 M HN 0.309 nan 8.290 nan 0.000 0.411 31 K N 0.379 120.740 120.400 -0.066 0.000 2.062 31 K HA -0.094 4.266 4.320 0.066 0.000 0.205 31 K C 2.052 178.628 176.600 -0.040 0.000 1.051 31 K CA 1.673 57.947 56.287 -0.022 0.000 0.941 31 K CB 0.027 32.520 32.500 -0.012 0.000 0.719 31 K HN 0.324 nan 8.250 nan 0.000 0.440 32 S N 0.178 115.829 115.700 -0.082 0.000 2.447 32 S HA -0.007 4.502 4.470 0.066 0.000 0.233 32 S C 1.450 176.016 174.600 -0.058 0.000 1.006 32 S CA 0.345 58.499 58.200 -0.077 0.000 0.957 32 S CB -0.045 63.086 63.200 -0.115 0.000 0.773 32 S HN 0.213 nan 8.310 nan 0.000 0.507 33 R N 1.500 121.971 120.500 -0.047 0.000 2.426 33 R HA 0.301 4.680 4.340 0.066 0.000 0.263 33 R C -0.089 176.196 176.300 -0.026 0.000 0.961 33 R CA -0.099 55.986 56.100 -0.025 0.000 1.086 33 R CB -1.151 29.160 30.300 0.017 0.000 1.186 33 R HN 0.401 nan 8.270 nan 0.000 0.537 34 N N 0.357 119.046 118.700 -0.017 0.000 2.741 34 N HA -0.181 4.599 4.740 0.066 0.000 0.250 34 N C 0.285 175.793 175.510 -0.002 0.000 1.115 34 N CA 0.634 53.681 53.050 -0.004 0.000 0.724 34 N CB -1.472 37.011 38.487 -0.006 0.000 1.090 34 N HN 0.305 nan 8.380 nan 0.000 0.558 35 L N -0.255 120.964 121.223 -0.007 0.000 2.611 35 L HA 0.106 4.486 4.340 0.066 0.000 0.229 35 L C 1.583 178.486 176.870 0.055 0.000 1.137 35 L CA 1.261 56.096 54.840 -0.009 0.000 0.901 35 L CB -0.032 41.991 42.059 -0.059 0.000 1.098 35 L HN 0.305 nan 8.230 nan 0.000 0.456 36 T N -5.799 108.812 114.554 0.095 0.000 3.231 36 T HA 0.084 4.474 4.350 0.066 0.000 0.292 36 T C 1.435 176.274 174.700 0.231 0.000 1.001 36 T CA -0.449 61.763 62.100 0.187 0.000 0.920 36 T CB 0.430 69.432 68.868 0.224 0.000 1.140 36 T HN -0.121 nan 8.240 nan 0.000 0.525 37 K N 2.792 123.274 120.400 0.137 0.000 1.963 37 K HA -0.125 4.235 4.320 0.066 0.000 0.216 37 K C 1.457 178.158 176.600 0.167 0.000 1.045 37 K CA 2.594 58.964 56.287 0.138 0.000 0.954 37 K CB -0.551 31.986 32.500 0.061 0.000 0.732 37 K HN 0.547 nan 8.250 nan 0.000 0.442 38 D N 0.191 120.594 120.400 0.004 0.000 2.183 38 D HA -0.069 4.610 4.640 0.066 0.000 0.205 38 D C 0.886 176.834 176.300 -0.587 0.000 0.962 38 D CA 0.727 54.639 54.000 -0.147 0.000 0.849 38 D CB -0.022 40.715 40.800 -0.105 0.000 0.978 38 D HN 0.384 nan 8.370 nan 0.000 0.488 39 R N -1.616 118.592 120.500 -0.487 0.000 2.747 39 R HA 0.589 4.968 4.340 0.066 0.000 0.272 39 R C -1.414 174.798 176.300 -0.147 0.000 1.032 39 R CA -0.941 54.789 56.100 -0.616 0.000 0.896 39 R CB 0.508 30.614 30.300 -0.323 0.000 1.253 39 R HN -0.082 nan 8.270 nan 0.000 0.461 40 c N 1.642 120.241 118.600 -0.001 0.000 2.373 40 c HA 0.299 4.909 4.570 0.066 0.000 0.354 40 c C 0.468 174.634 174.090 0.126 0.000 1.249 40 c CA -0.407 56.018 56.329 0.160 0.000 1.784 40 c CB -0.220 42.371 42.510 0.135 0.000 2.408 40 c HN 0.661 nan 8.230 nan 0.000 0.542 41 K N 4.613 125.105 120.400 0.153 0.000 2.447 41 K HA 0.075 4.435 4.320 0.066 0.000 0.281 41 K C -1.546 175.175 176.600 0.202 0.000 1.031 41 K CA -0.730 55.619 56.287 0.103 0.000 1.019 41 K CB 0.794 33.317 32.500 0.038 0.000 0.918 41 K HN 0.348 nan 8.250 nan 0.000 0.476 42 P HA -0.116 nan 4.420 nan 0.000 0.216 42 P C -0.518 176.900 177.300 0.197 0.000 1.153 42 P CA 0.618 63.807 63.100 0.147 0.000 0.848 42 P CB 0.312 32.056 31.700 0.073 0.000 0.787 43 V N -1.146 118.841 119.914 0.121 0.000 2.888 43 V HA 0.561 4.721 4.120 0.066 0.000 0.309 43 V C -0.798 175.287 176.094 -0.016 0.000 1.114 43 V CA -0.604 61.742 62.300 0.077 0.000 0.940 43 V CB 2.074 33.931 31.823 0.057 0.000 1.021 43 V HN -0.034 nan 8.190 nan 0.000 0.426 44 N N 0.598 119.243 118.700 -0.093 0.000 2.555 44 N HA 0.546 5.326 4.740 0.066 0.000 0.265 44 N C -1.369 173.927 175.510 -0.357 0.000 1.135 44 N CA -0.286 52.609 53.050 -0.259 0.000 0.925 44 N CB 2.377 40.626 38.487 -0.397 0.000 1.662 44 N HN 0.655 nan 8.380 nan 0.000 0.489 45 T N 2.350 116.586 114.554 -0.531 0.000 2.797 45 T HA 0.545 4.934 4.350 0.066 0.000 0.279 45 T C -1.025 173.239 174.700 -0.726 0.000 0.991 45 T CA -0.154 61.590 62.100 -0.593 0.000 0.979 45 T CB 0.207 68.518 68.868 -0.928 0.000 0.943 45 T HN 0.251 nan 8.240 nan 0.000 0.444 46 F N 1.620 121.415 119.950 -0.257 0.000 2.450 46 F HA 0.592 5.166 4.527 0.078 0.000 0.332 46 F C 0.054 175.609 175.800 -0.408 0.000 1.093 46 F CA -0.994 56.837 58.000 -0.281 0.000 1.003 46 F CB 1.476 40.384 39.000 -0.154 0.000 1.151 46 F HN 0.175 nan 8.300 nan 0.000 0.474 47 V N 3.130 122.924 119.914 -0.200 0.000 2.398 47 V HA 0.246 4.406 4.120 0.066 0.000 0.286 47 V C -0.094 175.846 176.094 -0.255 0.000 1.026 47 V CA -0.805 61.389 62.300 -0.177 0.000 0.868 47 V CB 1.157 32.985 31.823 0.008 0.000 0.982 47 V HN 0.684 nan 8.190 nan 0.000 0.443 48 H N 3.385 122.499 119.070 0.073 0.000 2.533 48 H HA 0.445 5.042 4.556 0.067 0.000 0.281 48 H C -0.187 175.168 175.328 0.045 0.000 1.238 48 H CA -0.219 55.859 56.048 0.050 0.000 1.024 48 H CB 0.420 30.186 29.762 0.006 0.000 1.604 48 H HN 0.618 nan 8.280 nan 0.000 0.531 49 E N 0.877 121.147 120.200 0.116 0.000 2.320 49 E HA 0.225 4.615 4.350 0.066 0.000 0.264 49 E C 0.161 176.813 176.600 0.087 0.000 0.923 49 E CA -0.745 55.713 56.400 0.097 0.000 0.796 49 E CB 2.083 31.835 29.700 0.086 0.000 1.262 49 E HN 0.305 nan 8.360 nan 0.000 0.428 50 S N 0.231 115.974 115.700 0.072 0.000 2.576 50 S HA -0.002 4.508 4.470 0.066 0.000 0.272 50 S C 1.194 175.838 174.600 0.072 0.000 1.352 50 S CA -0.489 57.750 58.200 0.065 0.000 1.021 50 S CB 0.543 63.774 63.200 0.051 0.000 0.887 50 S HN 0.522 nan 8.310 nan 0.000 0.542 51 L N 2.332 123.598 121.223 0.072 0.000 2.083 51 L HA 0.027 4.406 4.340 0.066 0.000 0.209 51 L C 2.610 179.514 176.870 0.057 0.000 1.083 51 L CA 2.343 57.231 54.840 0.080 0.000 0.752 51 L CB -1.503 40.601 42.059 0.075 0.000 0.899 51 L HN 0.962 nan 8.230 nan 0.000 0.433 52 A N -0.914 121.932 122.820 0.043 0.000 1.902 52 A HA -0.227 4.133 4.320 0.066 0.000 0.217 52 A C 2.011 179.610 177.584 0.025 0.000 1.181 52 A CA 1.926 53.980 52.037 0.028 0.000 0.623 52 A CB -0.791 18.225 19.000 0.026 0.000 0.818 52 A HN 0.510 nan 8.150 nan 0.000 0.443 53 D N -0.423 119.999 120.400 0.036 0.000 2.144 53 D HA -0.084 4.596 4.640 0.066 0.000 0.200 53 D C 2.071 178.391 176.300 0.033 0.000 0.978 53 D CA 1.378 55.399 54.000 0.036 0.000 0.833 53 D CB -0.293 40.535 40.800 0.047 0.000 0.961 53 D HN 0.233 nan 8.370 nan 0.000 0.470 54 V N 0.824 120.769 119.914 0.052 0.000 2.379 54 V HA -0.208 3.952 4.120 0.066 0.000 0.245 54 V C 2.403 178.493 176.094 -0.007 0.000 1.044 54 V CA 1.399 63.736 62.300 0.061 0.000 1.036 54 V CB -0.513 31.400 31.823 0.149 0.000 0.664 54 V HN 0.180 nan 8.190 nan 0.000 0.453 55 Q N 0.109 119.899 119.800 -0.017 0.000 2.181 55 Q HA -0.166 4.213 4.340 0.066 0.000 0.205 55 Q C 2.334 178.279 176.000 -0.091 0.000 0.980 55 Q CA 1.610 57.369 55.803 -0.073 0.000 0.862 55 Q CB -0.419 28.293 28.738 -0.042 0.000 0.905 55 Q HN 0.673 nan 8.270 nan 0.000 0.429 56 A N 0.418 123.204 122.820 -0.058 0.000 2.070 56 A HA -0.104 4.256 4.320 0.066 0.000 0.220 56 A C 2.223 179.737 177.584 -0.117 0.000 1.159 56 A CA 0.893 52.890 52.037 -0.066 0.000 0.656 56 A CB -0.422 18.563 19.000 -0.025 0.000 0.800 56 A HN 0.213 nan 8.150 nan 0.000 0.453 57 V N -0.850 118.992 119.914 -0.121 0.000 2.594 57 V HA -0.307 3.853 4.120 0.066 0.000 0.253 57 V C 2.280 178.232 176.094 -0.237 0.000 1.069 57 V CA 1.788 63.997 62.300 -0.151 0.000 1.082 57 V CB -1.185 30.584 31.823 -0.090 0.000 0.680 57 V HN 0.721 nan 8.190 nan 0.000 0.469 58 c N -0.117 118.285 118.600 -0.330 0.000 2.466 58 c HA -0.017 4.593 4.570 0.066 0.000 0.283 58 c C 2.321 175.979 174.090 -0.720 0.000 1.472 58 c CA 0.896 56.835 56.329 -0.650 0.000 1.765 58 c CB -1.390 40.822 42.510 -0.497 0.000 1.724 58 c HN 0.554 nan 8.230 nan 0.000 0.560 59 S N -0.526 114.951 115.700 -0.372 0.000 2.593 59 S HA 0.124 4.634 4.470 0.066 0.000 0.236 59 S C 0.749 175.250 174.600 -0.164 0.000 0.991 59 S CA -0.150 57.919 58.200 -0.218 0.000 0.963 59 S CB 0.243 63.381 63.200 -0.104 0.000 0.865 59 S HN 0.692 nan 8.310 nan 0.000 0.488 60 Q N 1.215 120.863 119.800 -0.252 0.000 3.042 60 Q HA 0.351 4.731 4.340 0.066 0.000 0.201 60 Q C 0.095 176.003 176.000 -0.152 0.000 1.156 60 Q CA -0.708 54.789 55.803 -0.510 0.000 0.440 60 Q CB 0.277 28.445 28.738 -0.951 0.000 5.406 60 Q HN 0.020 nan 8.270 nan 0.000 0.316 61 K N 2.544 122.809 120.400 -0.225 0.000 2.349 61 K HA 0.049 4.409 4.320 0.066 0.000 0.289 61 K C -0.735 175.887 176.600 0.037 0.000 1.064 61 K CA 0.080 56.406 56.287 0.066 0.000 0.947 61 K CB 0.113 32.685 32.500 0.120 0.000 1.007 61 K HN 0.444 nan 8.250 nan 0.000 0.478 62 N N 3.864 122.562 118.700 -0.003 0.000 2.458 62 N HA 0.133 4.912 4.740 0.066 0.000 0.270 62 N C -0.742 174.635 175.510 -0.223 0.000 1.102 62 N CA -0.382 52.482 53.050 -0.310 0.000 0.967 62 N CB 0.854 39.227 38.487 -0.190 0.000 1.078 62 N HN 0.361 nan 8.380 nan 0.000 0.471 63 V N 0.318 120.054 119.914 -0.296 0.000 3.159 63 V HA 0.814 4.974 4.120 0.066 0.000 0.308 63 V C -0.200 175.783 176.094 -0.185 0.000 1.190 63 V CA -1.160 61.032 62.300 -0.180 0.000 1.037 63 V CB 0.973 32.714 31.823 -0.138 0.000 1.060 63 V HN 0.702 nan 8.190 nan 0.000 0.437 64 A N 1.007 123.755 122.820 -0.119 0.000 2.386 64 A HA 0.629 4.989 4.320 0.066 0.000 0.248 64 A C 0.413 177.945 177.584 -0.087 0.000 1.082 64 A CA -0.055 51.924 52.037 -0.098 0.000 0.789 64 A CB 0.035 18.995 19.000 -0.066 0.000 1.025 64 A HN 1.239 nan 8.150 nan 0.000 0.490 65 c N 0.750 119.307 118.600 -0.071 0.000 2.403 65 c HA 0.291 4.900 4.570 0.066 0.000 0.361 65 c C 2.041 176.117 174.090 -0.024 0.000 1.274 65 c CA -0.600 55.705 56.329 -0.040 0.000 2.433 65 c CB 0.642 43.135 42.510 -0.028 0.000 2.323 65 c HN 1.039 nan 8.230 nan 0.000 0.614 66 K N 1.434 121.838 120.400 0.006 0.000 2.103 66 K HA -0.172 4.188 4.320 0.066 0.000 0.207 66 K C 1.465 178.062 176.600 -0.005 0.000 1.048 66 K CA 2.015 58.308 56.287 0.010 0.000 0.930 66 K CB -0.248 32.278 32.500 0.043 0.000 0.716 66 K HN 0.764 nan 8.250 nan 0.000 0.444 67 N N -0.340 118.348 118.700 -0.020 0.000 2.521 67 N HA -0.038 4.742 4.740 0.066 0.000 0.188 67 N C 1.028 176.517 175.510 -0.034 0.000 1.146 67 N CA 1.176 54.205 53.050 -0.035 0.000 0.893 67 N CB 0.394 38.841 38.487 -0.067 0.000 0.975 67 N HN 0.287 nan 8.380 nan 0.000 0.451 68 G N -1.122 107.658 108.800 -0.034 0.000 2.213 68 G HA2 -0.287 3.713 3.960 0.066 0.000 0.236 68 G HA3 -0.287 3.713 3.960 0.066 0.000 0.236 68 G C -0.135 174.742 174.900 -0.038 0.000 0.991 68 G CA 0.128 45.209 45.100 -0.033 0.000 0.629 68 G HN 0.504 nan 8.290 nan 0.000 0.517 69 Q N 0.191 119.964 119.800 -0.044 0.000 2.471 69 Q HA 0.488 4.868 4.340 0.066 0.000 0.223 69 Q C 1.283 177.250 176.000 -0.055 0.000 1.045 69 Q CA 0.775 56.553 55.803 -0.043 0.000 0.956 69 Q CB 0.430 29.141 28.738 -0.045 0.000 1.249 69 Q HN 0.488 nan 8.270 nan 0.000 0.549 70 T N -2.728 111.794 114.554 -0.053 0.000 3.228 70 T HA 0.076 4.466 4.350 0.066 0.000 0.278 70 T C 0.246 174.879 174.700 -0.111 0.000 1.014 70 T CA -0.546 61.504 62.100 -0.084 0.000 0.904 70 T CB -0.208 68.621 68.868 -0.065 0.000 1.110 70 T HN 0.603 nan 8.240 nan 0.000 0.541 71 N N 0.620 119.279 118.700 -0.068 0.000 2.455 71 N HA 0.159 4.939 4.740 0.066 0.000 0.258 71 N C -0.442 175.003 175.510 -0.107 0.000 1.158 71 N CA -0.435 52.614 53.050 -0.002 0.000 0.893 71 N CB -0.701 37.854 38.487 0.114 0.000 1.173 71 N HN 0.288 nan 8.380 nan 0.000 0.503 72 c N 0.516 118.924 118.600 -0.321 0.000 2.365 72 c HA 0.595 5.204 4.570 0.066 0.000 0.349 72 c C -0.717 172.954 174.090 -0.698 0.000 1.191 72 c CA -0.385 55.761 56.329 -0.305 0.000 2.114 72 c CB -0.119 42.288 42.510 -0.171 0.000 2.367 72 c HN 0.444 nan 8.230 nan 0.000 0.530 73 Y N 0.832 121.065 120.300 -0.111 0.000 2.457 73 Y HA 0.457 5.046 4.550 0.066 0.000 0.343 73 Y C -0.072 175.742 175.900 -0.143 0.000 0.994 73 Y CA -0.444 57.583 58.100 -0.121 0.000 1.031 73 Y CB 1.195 39.574 38.460 -0.135 0.000 1.246 73 Y HN 0.600 nan 8.280 nan 0.000 0.449 74 Q N 2.253 122.037 119.800 -0.027 0.000 2.293 74 Q HA 0.480 4.860 4.340 0.066 0.000 0.261 74 Q C -0.527 175.449 176.000 -0.041 0.000 0.960 74 Q CA -0.852 54.926 55.803 -0.042 0.000 0.882 74 Q CB 1.286 29.992 28.738 -0.054 0.000 1.275 74 Q HN 0.813 nan 8.270 nan 0.000 0.445 75 S N 3.241 118.950 115.700 0.016 0.000 2.549 75 S HA 0.015 4.525 4.470 0.066 0.000 0.286 75 S C 0.432 175.153 174.600 0.202 0.000 1.314 75 S CA -0.299 57.925 58.200 0.040 0.000 1.062 75 S CB 0.324 63.580 63.200 0.093 0.000 0.865 75 S HN 0.649 nan 8.310 nan 0.000 0.498 76 Y N 2.289 122.678 120.300 0.149 0.000 2.242 76 Y HA 0.057 4.647 4.550 0.067 0.000 0.291 76 Y C 1.731 177.781 175.900 0.250 0.000 1.137 76 Y CA 0.274 58.463 58.100 0.148 0.000 1.181 76 Y CB -0.817 37.696 38.460 0.089 0.000 0.989 76 Y HN 0.594 nan 8.280 nan 0.000 0.527 77 S N -0.559 115.337 115.700 0.327 0.000 2.713 77 S HA 0.393 4.902 4.470 0.066 0.000 0.283 77 S C 0.266 174.819 174.600 -0.079 0.000 1.161 77 S CA -0.632 57.657 58.200 0.148 0.000 0.999 77 S CB 1.285 64.543 63.200 0.096 0.000 1.039 77 S HN 0.291 nan 8.310 nan 0.000 0.548 78 T N -0.260 114.133 114.554 -0.269 0.000 2.913 78 T HA 0.687 5.077 4.350 0.066 0.000 0.287 78 T C -0.297 174.331 174.700 -0.120 0.000 1.008 78 T CA -0.638 61.236 62.100 -0.376 0.000 1.067 78 T CB 0.189 68.861 68.868 -0.327 0.000 0.996 78 T HN 0.474 nan 8.240 nan 0.000 0.513 79 M N 1.554 121.116 119.600 -0.065 0.000 2.572 79 M HA 0.394 4.914 4.480 0.066 0.000 0.299 79 M C 0.011 176.332 176.300 0.035 0.000 1.205 79 M CA -0.967 54.340 55.300 0.011 0.000 0.876 79 M CB 2.612 35.241 32.600 0.049 0.000 1.728 79 M HN 0.743 nan 8.290 nan 0.000 0.458 80 S N 3.179 118.919 115.700 0.067 0.000 2.455 80 S HA 0.556 5.066 4.470 0.066 0.000 0.278 80 S C -0.643 174.064 174.600 0.178 0.000 1.216 80 S CA -0.615 57.649 58.200 0.106 0.000 1.055 80 S CB -0.443 62.822 63.200 0.109 0.000 0.939 80 S HN 0.557 nan 8.310 nan 0.000 0.494 81 I N 1.944 122.605 120.570 0.152 0.000 2.934 81 I HA 0.712 4.922 4.170 0.066 0.000 0.306 81 I C -0.883 175.316 176.117 0.136 0.000 1.110 81 I CA -0.734 60.630 61.300 0.108 0.000 1.019 81 I CB 2.527 40.555 38.000 0.047 0.000 1.227 81 I HN 0.330 nan 8.210 nan 0.000 0.434 82 T N 2.433 117.060 114.554 0.121 0.000 2.847 82 T HA 0.289 4.678 4.350 0.066 0.000 0.291 82 T C -1.063 173.717 174.700 0.133 0.000 0.998 82 T CA -0.151 62.038 62.100 0.148 0.000 0.967 82 T CB 0.975 69.955 68.868 0.186 0.000 0.954 82 T HN 0.756 nan 8.240 nan 0.000 0.441 83 D N 1.786 122.238 120.400 0.086 0.000 2.249 83 D HA 0.410 5.090 4.640 0.066 0.000 0.246 83 D C -0.613 175.754 176.300 0.111 0.000 1.114 83 D CA -0.303 53.732 54.000 0.057 0.000 0.854 83 D CB 0.544 41.371 40.800 0.045 0.000 1.132 83 D HN 0.462 nan 8.370 nan 0.000 0.461 84 c N 4.168 122.828 118.600 0.100 0.000 2.322 84 c HA 0.673 5.283 4.570 0.066 0.000 0.324 84 c C -0.044 174.153 174.090 0.177 0.000 1.284 84 c CA -0.741 55.672 56.329 0.140 0.000 1.606 84 c CB 0.277 42.818 42.510 0.051 0.000 2.251 84 c HN 0.660 nan 8.230 nan 0.000 0.502 85 R N 1.897 122.563 120.500 0.276 0.000 2.575 85 R HA 0.327 4.707 4.340 0.066 0.000 0.293 85 R C -0.505 175.957 176.300 0.271 0.000 0.983 85 R CA -0.294 55.957 56.100 0.252 0.000 0.887 85 R CB 1.013 31.394 30.300 0.135 0.000 1.184 85 R HN 0.865 nan 8.270 nan 0.000 0.445 86 E N 2.300 122.601 120.200 0.168 0.000 2.415 86 E HA -0.001 4.389 4.350 0.066 0.000 0.263 86 E C -0.329 176.210 176.600 -0.101 0.000 0.995 86 E CA 0.095 56.382 56.400 -0.188 0.000 0.915 86 E CB 0.717 30.309 29.700 -0.180 0.000 0.951 86 E HN 0.666 nan 8.360 nan 0.000 0.449 87 T N 1.038 115.506 114.554 -0.145 0.000 2.813 87 T HA 0.159 4.549 4.350 0.066 0.000 0.297 87 T C 1.315 175.980 174.700 -0.059 0.000 1.036 87 T CA -0.309 61.750 62.100 -0.068 0.000 1.044 87 T CB 1.407 70.238 68.868 -0.062 0.000 0.993 87 T HN 0.518 nan 8.240 nan 0.000 0.535 88 G N 0.441 109.223 108.800 -0.030 0.000 2.448 88 G HA2 -0.160 3.840 3.960 0.066 0.000 0.219 88 G HA3 -0.160 3.840 3.960 0.066 0.000 0.219 88 G C 1.656 176.540 174.900 -0.027 0.000 1.127 88 G CA 0.739 45.826 45.100 -0.022 0.000 0.766 88 G HN 0.911 nan 8.290 nan 0.000 0.552 89 S N -0.242 115.438 115.700 -0.033 0.000 2.478 89 S HA 0.184 4.694 4.470 0.066 0.000 0.222 89 S C 1.372 175.946 174.600 -0.043 0.000 1.008 89 S CA 0.435 58.616 58.200 -0.031 0.000 0.928 89 S CB -0.074 63.111 63.200 -0.025 0.000 0.781 89 S HN 0.256 nan 8.310 nan 0.000 0.518 90 S N 2.046 117.703 115.700 -0.072 0.000 2.563 90 S HA 0.152 4.662 4.470 0.066 0.000 0.294 90 S C -0.342 174.228 174.600 -0.050 0.000 1.279 90 S CA -0.001 58.143 58.200 -0.093 0.000 1.069 90 S CB 0.009 63.094 63.200 -0.192 0.000 0.828 90 S HN 0.504 nan 8.310 nan 0.000 0.497 91 K N 3.901 124.286 120.400 -0.025 0.000 2.565 91 K HA 0.169 4.529 4.320 0.066 0.000 0.249 91 K C -1.324 175.310 176.600 0.056 0.000 0.958 91 K CA -0.762 55.538 56.287 0.022 0.000 0.806 91 K CB 1.036 33.544 32.500 0.012 0.000 1.194 91 K HN 0.739 nan 8.250 nan 0.000 0.434 92 Y N 5.871 126.155 120.300 -0.027 0.000 2.702 92 Y HA 0.013 4.603 4.550 0.067 0.000 0.336 92 Y C -1.401 174.494 175.900 -0.009 0.000 1.235 92 Y CA -0.632 57.460 58.100 -0.012 0.000 1.492 92 Y CB 0.799 39.258 38.460 -0.002 0.000 1.308 92 Y HN 0.533 nan 8.280 nan 0.000 0.589 93 P HA 0.010 nan 4.420 nan 0.000 0.245 93 P C -0.850 176.289 177.300 -0.269 0.000 1.212 93 P CA 0.584 63.174 63.100 -0.849 0.000 0.774 93 P CB 0.124 31.349 31.700 -0.790 0.000 0.999 94 N N 0.227 118.843 118.700 -0.141 0.000 3.229 94 N HA 0.119 4.899 4.740 0.066 0.000 0.275 94 N C -0.470 175.019 175.510 -0.035 0.000 1.225 94 N CA -0.183 52.825 53.050 -0.068 0.000 1.119 94 N CB -0.457 37.993 38.487 -0.062 0.000 1.392 94 N HN 0.107 nan 8.380 nan 0.000 0.520 95 c N 1.444 120.049 118.600 0.008 0.000 2.648 95 c HA 0.590 5.199 4.570 0.066 0.000 0.415 95 c C 1.024 175.051 174.090 -0.105 0.000 1.366 95 c CA -0.878 55.431 56.329 -0.033 0.000 1.756 95 c CB -1.432 41.172 42.510 0.157 0.000 2.549 95 c HN 0.586 nan 8.230 nan 0.000 0.597 96 A N 3.504 126.125 122.820 -0.332 0.000 2.386 96 A HA 0.868 5.227 4.320 0.066 0.000 0.311 96 A C -1.346 175.935 177.584 -0.505 0.000 1.068 96 A CA -0.386 51.513 52.037 -0.229 0.000 0.743 96 A CB 0.792 19.721 19.000 -0.118 0.000 1.258 96 A HN 0.802 nan 8.150 nan 0.000 0.429 97 Y N 0.473 120.795 120.300 0.038 0.000 2.553 97 Y HA 0.498 5.084 4.550 0.060 0.000 0.347 97 Y C -0.069 175.863 175.900 0.053 0.000 1.019 97 Y CA -0.793 57.337 58.100 0.050 0.000 1.032 97 Y CB 2.322 40.822 38.460 0.066 0.000 1.284 97 Y HN 0.621 nan 8.280 nan 0.000 0.466 98 K N 1.095 121.625 120.400 0.216 0.000 2.183 98 K HA 0.524 4.884 4.320 0.066 0.000 0.274 98 K C -0.868 175.837 176.600 0.174 0.000 1.009 98 K CA -0.638 55.737 56.287 0.147 0.000 0.888 98 K CB 1.059 33.619 32.500 0.101 0.000 1.078 98 K HN 0.462 nan 8.250 nan 0.000 0.459 99 T N 2.347 116.990 114.554 0.148 0.000 2.744 99 T HA 0.252 4.641 4.350 0.066 0.000 0.291 99 T C -0.452 174.303 174.700 0.091 0.000 0.957 99 T CA -0.519 61.670 62.100 0.148 0.000 1.002 99 T CB 0.811 69.773 68.868 0.158 0.000 0.919 99 T HN 0.451 nan 8.240 nan 0.000 0.468 100 T N 3.742 118.347 114.554 0.084 0.000 2.815 100 T HA 0.381 4.771 4.350 0.066 0.000 0.289 100 T C -0.327 174.393 174.700 0.033 0.000 1.000 100 T CA -0.776 61.354 62.100 0.050 0.000 0.958 100 T CB 1.574 70.474 68.868 0.053 0.000 0.944 100 T HN 0.475 nan 8.240 nan 0.000 0.442 101 Q N 2.483 122.284 119.800 0.000 0.000 2.259 101 Q HA 0.739 5.119 4.340 0.066 0.000 0.249 101 Q C -0.926 175.077 176.000 0.004 0.000 0.914 101 Q CA -0.330 55.463 55.803 -0.016 0.000 0.904 101 Q CB 0.962 29.656 28.738 -0.074 0.000 1.213 101 Q HN 0.894 nan 8.270 nan 0.000 0.428 102 A N 3.808 126.639 122.820 0.019 0.000 2.599 102 A HA 0.614 4.974 4.320 0.066 0.000 0.290 102 A C -1.515 176.084 177.584 0.025 0.000 1.101 102 A CA -0.890 51.160 52.037 0.022 0.000 0.674 102 A CB 1.514 20.533 19.000 0.032 0.000 1.277 102 A HN 0.787 nan 8.150 nan 0.000 0.419 103 N N 0.903 119.610 118.700 0.012 0.000 2.524 103 N HA 0.494 5.273 4.740 0.066 0.000 0.261 103 N C -1.304 174.192 175.510 -0.024 0.000 0.998 103 N CA -0.128 52.919 53.050 -0.005 0.000 0.915 103 N CB 1.468 39.945 38.487 -0.017 0.000 1.187 103 N HN 0.590 nan 8.380 nan 0.000 0.507 104 K N 0.480 120.863 120.400 -0.028 0.000 2.522 104 K HA 0.381 4.741 4.320 0.066 0.000 0.275 104 K C -0.935 175.617 176.600 -0.080 0.000 1.006 104 K CA -0.784 55.481 56.287 -0.037 0.000 0.890 104 K CB 1.900 34.437 32.500 0.062 0.000 1.475 104 K HN 0.365 nan 8.250 nan 0.000 0.441 105 H N 1.272 120.375 119.070 0.055 0.000 2.652 105 H HA 0.257 4.847 4.556 0.058 0.000 0.349 105 H C -0.034 175.313 175.328 0.031 0.000 1.099 105 H CA 0.007 56.081 56.048 0.043 0.000 1.417 105 H CB 0.625 30.406 29.762 0.033 0.000 1.457 105 H HN 0.457 nan 8.280 nan 0.000 0.568 106 I N 0.072 120.713 120.570 0.118 0.000 2.648 106 I HA 0.525 4.735 4.170 0.066 0.000 0.304 106 I C -0.533 175.505 176.117 -0.132 0.000 1.009 106 I CA -0.949 60.346 61.300 -0.007 0.000 1.114 106 I CB 1.736 39.778 38.000 0.071 0.000 1.293 106 I HN 0.316 nan 8.210 nan 0.000 0.449 107 I N 5.727 126.085 120.570 -0.354 0.000 2.418 107 I HA 0.531 4.741 4.170 0.066 0.000 0.287 107 I C -0.526 175.310 176.117 -0.468 0.000 1.008 107 I CA -0.958 60.160 61.300 -0.303 0.000 1.104 107 I CB 1.968 39.833 38.000 -0.226 0.000 1.264 107 I HN 0.564 nan 8.210 nan 0.000 0.438 108 V N 2.549 122.297 119.914 -0.277 0.000 2.914 108 V HA 0.914 5.074 4.120 0.066 0.000 0.314 108 V C -0.123 175.905 176.094 -0.110 0.000 1.084 108 V CA -0.781 61.368 62.300 -0.252 0.000 0.963 108 V CB 1.718 33.391 31.823 -0.249 0.000 1.025 108 V HN 0.752 nan 8.190 nan 0.000 0.432 109 A N 2.047 124.839 122.820 -0.047 0.000 2.301 109 A HA 0.748 5.107 4.320 0.066 0.000 0.298 109 A C -0.070 177.444 177.584 -0.118 0.000 1.185 109 A CA -0.295 51.746 52.037 0.007 0.000 0.830 109 A CB 0.368 19.434 19.000 0.110 0.000 1.112 109 A HN 1.139 nan 8.150 nan 0.000 0.508 110 c N 1.231 119.737 118.600 -0.156 0.000 2.493 110 c HA 0.902 5.512 4.570 0.066 0.000 0.326 110 c C 0.187 173.979 174.090 -0.496 0.000 1.200 110 c CA -0.315 55.714 56.329 -0.501 0.000 1.739 110 c CB 1.006 42.966 42.510 -0.916 0.000 2.300 110 c HN 1.023 nan 8.230 nan 0.000 0.500 111 E N 0.081 120.001 120.200 -0.467 0.000 2.416 111 E HA 0.527 4.916 4.350 0.066 0.000 0.280 111 E C -0.269 176.352 176.600 0.035 0.000 1.055 111 E CA 0.344 56.699 56.400 -0.074 0.000 0.825 111 E CB 1.895 31.590 29.700 -0.008 0.000 1.312 111 E HN 1.416 nan 8.360 nan 0.000 0.452 112 G N 1.991 110.902 108.800 0.184 0.000 2.698 112 G HA2 -0.216 3.784 3.960 0.066 0.000 0.225 112 G HA3 -0.216 3.784 3.960 0.066 0.000 0.225 112 G C -0.964 174.029 174.900 0.155 0.000 1.345 112 G CA -0.158 45.020 45.100 0.130 0.000 0.871 112 G HN 0.615 nan 8.290 nan 0.000 0.540 113 N N 1.021 119.770 118.700 0.082 0.000 2.549 113 N HA 0.466 5.246 4.740 0.066 0.000 0.281 113 N C -1.980 173.554 175.510 0.040 0.000 1.084 113 N CA -0.987 52.100 53.050 0.061 0.000 0.862 113 N CB 1.333 39.841 38.487 0.035 0.000 1.333 113 N HN 0.735 nan 8.380 nan 0.000 0.523 114 P HA -0.024 nan 4.420 nan 0.000 0.269 114 P C -1.063 176.290 177.300 0.089 0.000 1.209 114 P CA 0.043 63.174 63.100 0.052 0.000 0.776 114 P CB 0.643 32.360 31.700 0.028 0.000 0.876 115 Y N 3.442 123.708 120.300 -0.056 0.000 2.640 115 Y HA 0.313 4.905 4.550 0.070 0.000 0.355 115 Y C 0.261 176.097 175.900 -0.107 0.000 1.088 115 Y CA -0.273 57.780 58.100 -0.077 0.000 1.443 115 Y CB -0.297 38.109 38.460 -0.090 0.000 1.224 115 Y HN 0.270 nan 8.280 nan 0.000 0.516 116 V N 3.694 123.457 119.914 -0.251 0.000 3.141 116 V HA 0.759 4.919 4.120 0.066 0.000 0.312 116 V C -2.923 172.922 176.094 -0.416 0.000 1.157 116 V CA -3.429 58.701 62.300 -0.283 0.000 1.041 116 V CB 1.940 33.671 31.823 -0.152 0.000 1.071 116 V HN 0.416 nan 8.190 nan 0.000 0.441 117 P HA 0.294 nan 4.420 nan 0.000 0.268 117 P C 0.384 177.282 177.300 -0.670 0.000 1.204 117 P CA 0.296 62.956 63.100 -0.734 0.000 0.768 117 P CB 0.941 31.910 31.700 -1.219 0.000 0.842 118 V N -0.431 119.254 119.914 -0.382 0.000 3.398 118 V HA 0.391 4.551 4.120 0.066 0.000 0.298 118 V C -0.081 176.126 176.094 0.188 0.000 1.496 118 V CA 0.181 62.438 62.300 -0.070 0.000 1.044 118 V CB -0.846 30.964 31.823 -0.021 0.000 0.880 118 V HN 0.617 nan 8.190 nan 0.000 0.443 119 H N -0.311 118.789 119.070 0.051 0.000 3.086 119 H HA 0.551 5.147 4.556 0.067 0.000 0.353 119 H C -2.034 173.432 175.328 0.229 0.000 1.134 119 H CA -0.777 55.404 56.048 0.222 0.000 1.248 119 H CB 1.751 31.564 29.762 0.085 0.000 1.878 119 H HN 0.122 nan 8.280 nan 0.000 0.527 120 F N 4.701 124.424 119.950 -0.379 0.000 2.404 120 F HA 0.221 4.749 4.527 0.002 0.000 0.358 120 F C 0.526 175.854 175.800 -0.785 0.000 1.120 120 F CA -0.065 57.636 58.000 -0.498 0.000 1.144 120 F CB 0.929 39.381 39.000 -0.914 0.000 1.133 120 F HN 0.816 nan 8.300 nan 0.000 0.495 121 D N 3.546 123.428 120.400 -0.863 0.000 2.197 121 D HA 0.376 5.056 4.640 0.066 0.000 0.212 121 D C -0.306 175.825 176.300 -0.281 0.000 0.963 121 D CA 1.165 54.899 54.000 -0.443 0.000 0.864 121 D CB 0.431 41.121 40.800 -0.182 0.000 1.009 121 D HN 0.600 nan 8.370 nan 0.000 0.479 122 A N -1.078 121.453 122.820 -0.481 0.000 2.549 122 A HA 0.533 4.893 4.320 0.066 0.000 0.291 122 A C -1.337 176.171 177.584 -0.127 0.000 1.034 122 A CA -0.368 51.594 52.037 -0.124 0.000 0.655 122 A CB 0.691 19.656 19.000 -0.058 0.000 1.299 122 A HN 0.138 nan 8.150 nan 0.000 0.427 123 S N -0.052 115.723 115.700 0.125 0.000 2.503 123 S HA 0.853 5.363 4.470 0.066 0.000 0.301 123 S C -0.370 174.289 174.600 0.098 0.000 1.087 123 S CA -0.498 57.792 58.200 0.150 0.000 1.042 123 S CB 1.350 64.696 63.200 0.245 0.000 1.043 123 S HN 1.473 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.980 119.914 0.111 0.000 2.409 124 V HA 0.000 4.160 4.120 0.066 0.000 0.244 124 V CA 0.000 62.364 62.300 0.107 0.000 1.235 124 V CB 0.000 31.863 31.823 0.067 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556