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 3lvy_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKFTIHTIET APERVKETLR TVKKDNGGYI PNLIGLLANA PTALETYRTV DATA SEQUENCE GEINRRNSLT PTEREVVQIT AAVTNGCAFC VAGHTAFSIK QIQXAPDLLE DATA SEQUENCE ALRNATPIDD DPKLDTLAKF TIAVINTKGR VGDEAFADFL EVGYTPENAL DATA SEQUENCE DVVLGVSLAS LCNYANNXAD TPINPELQQY VK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.579 174.600 -0.035 0.000 1.055 2 S CA 0.000 58.201 58.200 0.001 0.000 1.107 2 S CB 0.000 63.212 63.200 0.019 0.000 0.593 3 K N 0.225 120.604 120.400 -0.035 0.000 2.098 3 K HA 0.185 4.505 4.320 0.000 0.000 0.203 3 K C -0.389 175.972 176.600 -0.398 0.000 1.051 3 K CA 1.247 57.394 56.287 -0.234 0.000 0.957 3 K CB 0.054 32.384 32.500 -0.284 0.000 0.738 3 K HN 0.452 nan 8.250 nan 0.000 0.447 4 F N 0.494 120.417 119.950 -0.046 0.000 2.522 4 F HA 0.254 4.781 4.527 0.000 0.000 0.324 4 F C 0.408 176.148 175.800 -0.099 0.000 1.077 4 F CA -1.059 56.903 58.000 -0.063 0.000 0.944 4 F CB 1.564 40.528 39.000 -0.060 0.000 1.175 4 F HN -0.329 nan 8.300 nan 0.000 0.468 5 T N 3.943 118.516 114.554 0.033 0.000 2.851 5 T HA 0.301 4.651 4.350 0.000 0.000 0.298 5 T C 0.063 174.641 174.700 -0.205 0.000 0.977 5 T CA -0.172 61.838 62.100 -0.151 0.000 1.126 5 T CB 0.158 68.819 68.868 -0.346 0.000 0.916 5 T HN 0.167 nan 8.240 nan 0.000 0.529 6 I N 4.648 125.131 120.570 -0.145 0.000 2.281 6 I HA 0.179 4.349 4.170 0.000 0.000 0.293 6 I C 0.723 176.783 176.117 -0.094 0.000 1.085 6 I CA -0.471 60.771 61.300 -0.097 0.000 1.257 6 I CB -0.273 37.708 38.000 -0.032 0.000 1.430 6 I HN 0.661 nan 8.210 nan 0.000 0.489 7 H N 3.535 122.616 119.070 0.019 0.000 2.732 7 H HA 0.231 4.787 4.556 0.000 0.000 0.351 7 H C 0.866 176.207 175.328 0.023 0.000 1.090 7 H CA 0.368 56.429 56.048 0.021 0.000 1.431 7 H CB 0.828 30.600 29.762 0.016 0.000 1.447 7 H HN 0.607 nan 8.280 nan 0.000 0.582 8 T N 0.025 114.685 114.554 0.176 0.000 2.952 8 T HA 0.170 4.520 4.350 0.000 0.000 0.286 8 T C 1.461 176.217 174.700 0.093 0.000 1.024 8 T CA -0.957 61.208 62.100 0.109 0.000 1.029 8 T CB 0.993 69.910 68.868 0.081 0.000 1.094 8 T HN 0.702 nan 8.240 nan 0.000 0.515 9 I N -0.304 120.303 120.570 0.060 0.000 2.399 9 I HA -0.132 4.038 4.170 0.000 0.000 0.254 9 I C 1.858 177.994 176.117 0.031 0.000 1.146 9 I CA 1.850 63.172 61.300 0.036 0.000 1.412 9 I CB -0.050 37.967 38.000 0.028 0.000 1.076 9 I HN 0.721 nan 8.210 nan 0.000 0.432 10 E N 0.266 120.493 120.200 0.044 0.000 2.474 10 E HA -0.062 4.288 4.350 0.000 0.000 0.194 10 E C 1.801 178.433 176.600 0.053 0.000 1.041 10 E CA 1.122 57.545 56.400 0.039 0.000 0.874 10 E CB -0.035 29.687 29.700 0.036 0.000 0.914 10 E HN 0.687 nan 8.360 nan 0.000 0.498 11 T N -3.012 111.597 114.554 0.092 0.000 3.015 11 T HA 0.421 4.771 4.350 0.000 0.000 0.250 11 T C 1.072 175.831 174.700 0.099 0.000 1.057 11 T CA 0.191 62.384 62.100 0.156 0.000 1.066 11 T CB -0.029 68.995 68.868 0.260 0.000 0.959 11 T HN 0.101 nan 8.240 nan 0.000 0.488 12 A N 3.300 126.104 122.820 -0.028 0.000 2.536 12 A HA 0.484 4.804 4.320 0.000 0.000 0.234 12 A C -2.084 175.357 177.584 -0.238 0.000 1.076 12 A CA -0.925 50.924 52.037 -0.314 0.000 0.769 12 A CB -0.564 18.348 19.000 -0.146 0.000 1.020 12 A HN 0.340 nan 8.150 nan 0.000 0.508 13 P HA 0.035 nan 4.420 nan 0.000 0.270 13 P C 0.699 177.948 177.300 -0.086 0.000 1.227 13 P CA -0.188 62.827 63.100 -0.141 0.000 0.788 13 P CB 0.436 32.061 31.700 -0.125 0.000 0.926 14 E N 1.334 121.503 120.200 -0.052 0.000 2.106 14 E HA -0.182 4.168 4.350 0.000 0.000 0.192 14 E C 1.861 178.442 176.600 -0.031 0.000 0.984 14 E CA 1.028 57.408 56.400 -0.034 0.000 0.806 14 E CB -0.222 29.465 29.700 -0.022 0.000 0.750 14 E HN 0.472 nan 8.360 nan 0.000 0.458 15 R N 1.461 121.942 120.500 -0.032 0.000 2.152 15 R HA -0.086 4.254 4.340 0.000 0.000 0.232 15 R C 1.945 178.229 176.300 -0.026 0.000 1.117 15 R CA 1.635 57.720 56.100 -0.025 0.000 0.981 15 R CB -0.161 30.126 30.300 -0.022 0.000 0.870 15 R HN 0.154 nan 8.270 nan 0.000 0.451 16 V N -2.148 117.744 119.914 -0.038 0.000 3.621 16 V HA 0.182 4.302 4.120 0.000 0.000 0.285 16 V C 1.934 178.011 176.094 -0.029 0.000 1.346 16 V CA 0.327 62.607 62.300 -0.032 0.000 1.104 16 V CB 0.003 31.802 31.823 -0.040 0.000 0.913 16 V HN 0.172 nan 8.190 nan 0.000 0.432 17 K N 0.575 120.957 120.400 -0.030 0.000 2.057 17 K HA -0.134 4.186 4.320 0.000 0.000 0.207 17 K C 2.103 178.696 176.600 -0.011 0.000 1.049 17 K CA 1.777 58.051 56.287 -0.022 0.000 0.931 17 K CB 0.072 32.560 32.500 -0.021 0.000 0.714 17 K HN 0.484 nan 8.250 nan 0.000 0.440 18 E N -0.151 120.043 120.200 -0.010 0.000 2.216 18 E HA -0.080 4.270 4.350 0.000 0.000 0.192 18 E C 1.928 178.524 176.600 -0.006 0.000 0.988 18 E CA 0.915 57.312 56.400 -0.006 0.000 0.834 18 E CB -0.102 29.595 29.700 -0.006 0.000 0.772 18 E HN 0.296 nan 8.360 nan 0.000 0.479 19 T N 2.069 116.618 114.554 -0.007 0.000 2.708 19 T HA -0.060 4.290 4.350 0.000 0.000 0.266 19 T C 2.003 176.702 174.700 -0.003 0.000 1.037 19 T CA 0.584 62.681 62.100 -0.005 0.000 1.146 19 T CB -0.134 68.732 68.868 -0.004 0.000 0.865 19 T HN 0.095 nan 8.240 nan 0.000 0.435 20 L N 0.626 121.848 121.223 -0.002 0.000 2.042 20 L HA -0.131 4.209 4.340 0.000 0.000 0.210 20 L C 2.849 179.719 176.870 0.001 0.000 1.076 20 L CA 1.606 56.447 54.840 0.002 0.000 0.749 20 L CB -0.593 41.471 42.059 0.008 0.000 0.893 20 L HN 0.237 nan 8.230 nan 0.000 0.432 21 R N -0.508 119.993 120.500 0.001 0.000 2.105 21 R HA -0.163 4.177 4.340 0.000 0.000 0.239 21 R C 2.202 178.500 176.300 -0.004 0.000 1.135 21 R CA 2.051 58.152 56.100 0.002 0.000 0.967 21 R CB -0.122 30.180 30.300 0.003 0.000 0.861 21 R HN 0.285 nan 8.270 nan 0.000 0.442 22 T N 0.172 114.722 114.554 -0.006 0.000 2.737 22 T HA -0.092 4.258 4.350 0.000 0.000 0.265 22 T C 1.850 176.538 174.700 -0.020 0.000 1.038 22 T CA 1.402 63.496 62.100 -0.010 0.000 1.144 22 T CB -0.199 68.663 68.868 -0.009 0.000 0.866 22 T HN 0.023 nan 8.240 nan 0.000 0.434 23 V N 1.843 121.744 119.914 -0.022 0.000 2.250 23 V HA -0.256 3.864 4.120 0.000 0.000 0.250 23 V C 2.490 178.541 176.094 -0.072 0.000 1.060 23 V CA 1.921 64.198 62.300 -0.039 0.000 1.030 23 V CB -0.574 31.233 31.823 -0.027 0.000 0.643 23 V HN 0.457 nan 8.190 nan 0.000 0.445 24 K N -0.607 119.761 120.400 -0.054 0.000 2.281 24 K HA -0.233 4.087 4.320 0.000 0.000 0.203 24 K C 1.940 178.508 176.600 -0.053 0.000 1.046 24 K CA 1.400 57.651 56.287 -0.062 0.000 0.938 24 K CB 0.048 32.543 32.500 -0.008 0.000 0.737 24 K HN 0.231 nan 8.250 nan 0.000 0.458 25 K N 0.210 120.589 120.400 -0.034 0.000 2.348 25 K HA 0.045 4.365 4.320 0.000 0.000 0.194 25 K C 0.942 177.529 176.600 -0.022 0.000 1.052 25 K CA 0.555 56.832 56.287 -0.017 0.000 1.004 25 K CB 0.341 32.839 32.500 -0.003 0.000 0.873 25 K HN 0.096 nan 8.250 nan 0.000 0.523 26 D N 0.492 120.871 120.400 -0.035 0.000 2.264 26 D HA -0.076 4.564 4.640 0.000 0.000 0.208 26 D C 0.584 176.857 176.300 -0.045 0.000 0.966 26 D CA 0.881 54.864 54.000 -0.030 0.000 0.864 26 D CB 0.095 40.878 40.800 -0.028 0.000 0.933 26 D HN 0.131 nan 8.370 nan 0.000 0.499 27 N N -0.598 118.040 118.700 -0.102 0.000 2.238 27 N HA 0.139 4.879 4.740 0.000 0.000 0.222 27 N C 0.865 176.332 175.510 -0.072 0.000 1.133 27 N CA 0.404 53.350 53.050 -0.172 0.000 0.854 27 N CB 1.543 39.735 38.487 -0.491 0.000 1.041 27 N HN 0.128 nan 8.380 nan 0.000 0.510 28 G N 0.546 109.347 108.800 0.001 0.000 2.143 28 G HA2 -0.248 3.712 3.960 0.000 0.000 0.249 28 G HA3 -0.248 3.712 3.960 0.000 0.000 0.249 28 G C 0.644 175.607 174.900 0.105 0.000 0.981 28 G CA 0.278 45.420 45.100 0.070 0.000 0.665 28 G HN 0.660 nan 8.290 nan 0.000 0.528 29 G N -1.874 106.976 108.800 0.082 0.000 2.155 29 G HA2 0.384 4.344 3.960 0.000 0.000 0.135 29 G HA3 0.384 4.344 3.960 0.000 0.000 0.135 29 G C -0.055 174.971 174.900 0.211 0.000 1.023 29 G CA 0.588 45.757 45.100 0.115 0.000 0.688 29 G HN 2.355 nan 8.290 nan 0.000 0.499 30 Y N -1.531 118.795 120.300 0.043 0.000 2.624 30 Y HA 0.780 5.330 4.550 0.000 0.000 0.334 30 Y C -1.001 174.934 175.900 0.058 0.000 1.155 30 Y CA -2.310 55.820 58.100 0.049 0.000 1.046 30 Y CB 1.042 39.533 38.460 0.052 0.000 1.316 30 Y HN 0.119 nan 8.280 nan 0.000 0.457 31 I N 4.028 124.659 120.570 0.103 0.000 2.328 31 I HA 0.397 4.567 4.170 0.000 0.000 0.287 31 I C -2.440 173.784 176.117 0.179 0.000 1.012 31 I CA -2.250 59.060 61.300 0.017 0.000 1.195 31 I CB 1.495 39.529 38.000 0.056 0.000 1.350 31 I HN 0.383 nan 8.210 nan 0.000 0.464 32 P HA 0.002 nan 4.420 nan 0.000 0.263 32 P C -0.012 177.446 177.300 0.263 0.000 1.175 32 P CA 0.443 63.781 63.100 0.395 0.000 0.761 32 P CB 0.398 32.296 31.700 0.331 0.000 0.794 33 N N 1.965 120.846 118.700 0.302 0.000 2.364 33 N HA -0.160 4.580 4.740 0.000 0.000 0.183 33 N C 1.547 176.908 175.510 -0.249 0.000 1.022 33 N CA 0.204 53.273 53.050 0.032 0.000 0.883 33 N CB -0.423 38.105 38.487 0.069 0.000 0.965 33 N HN 0.346 nan 8.380 nan 0.000 0.438 34 L N 1.064 121.949 121.223 -0.565 0.000 2.043 34 L HA -0.182 4.158 4.340 0.000 0.000 0.212 34 L C 1.653 178.317 176.870 -0.343 0.000 1.075 34 L CA 1.645 56.106 54.840 -0.632 0.000 0.752 34 L CB -0.377 41.251 42.059 -0.719 0.000 0.891 34 L HN 0.158 nan 8.230 nan 0.000 0.432 35 I N 0.040 120.507 120.570 -0.173 0.000 2.233 35 I HA -0.119 4.051 4.170 0.000 0.000 0.243 35 I C 2.640 178.730 176.117 -0.046 0.000 1.093 35 I CA 1.373 62.624 61.300 -0.082 0.000 1.380 35 I CB -2.272 35.728 38.000 -0.001 0.000 1.067 35 I HN 0.415 nan 8.210 nan 0.000 0.413 36 G N 1.214 110.004 108.800 -0.016 0.000 2.450 36 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 36 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 36 G C 1.763 176.673 174.900 0.017 0.000 1.130 36 G CA 0.904 46.025 45.100 0.033 0.000 0.760 36 G HN 0.340 nan 8.290 nan 0.000 0.557 37 L N 0.423 121.587 121.223 -0.098 0.000 1.988 37 L HA 0.131 4.471 4.340 0.000 0.000 0.207 37 L C 2.664 179.453 176.870 -0.134 0.000 1.071 37 L CA 1.452 56.193 54.840 -0.165 0.000 0.744 37 L CB -0.592 41.271 42.059 -0.327 0.000 0.893 37 L HN 0.189 nan 8.230 nan 0.000 0.433 38 L N -0.040 121.084 121.223 -0.165 0.000 2.187 38 L HA -0.183 4.157 4.340 0.000 0.000 0.213 38 L C 2.693 179.544 176.870 -0.031 0.000 1.100 38 L CA 0.898 55.664 54.840 -0.123 0.000 0.765 38 L CB -1.079 40.889 42.059 -0.153 0.000 0.904 38 L HN 0.459 nan 8.230 nan 0.000 0.437 39 A N 0.421 123.246 122.820 0.008 0.000 1.997 39 A HA -0.261 4.059 4.320 0.000 0.000 0.221 39 A C 2.065 179.657 177.584 0.013 0.000 1.172 39 A CA 1.944 53.988 52.037 0.012 0.000 0.645 39 A CB -0.611 18.411 19.000 0.037 0.000 0.813 39 A HN 0.499 nan 8.150 nan 0.000 0.454 40 N N 0.086 118.878 118.700 0.154 0.000 2.205 40 N HA -0.081 4.659 4.740 0.000 0.000 0.186 40 N C 0.615 176.181 175.510 0.092 0.000 1.015 40 N CA 1.327 54.496 53.050 0.198 0.000 0.862 40 N CB -0.268 38.391 38.487 0.286 0.000 0.986 40 N HN 0.473 nan 8.380 nan 0.000 0.429 41 A N 0.741 123.590 122.820 0.049 0.000 2.536 41 A HA 0.456 4.776 4.320 0.000 0.000 0.329 41 A C -1.827 175.761 177.584 0.007 0.000 1.321 41 A CA -1.320 50.735 52.037 0.030 0.000 0.804 41 A CB 1.304 20.324 19.000 0.033 0.000 1.126 41 A HN -0.121 nan 8.150 nan 0.000 0.480 42 P HA -0.183 nan 4.420 nan 0.000 0.217 42 P C 1.675 178.977 177.300 0.002 0.000 1.148 42 P CA 2.287 65.382 63.100 -0.007 0.000 0.828 42 P CB 0.057 31.749 31.700 -0.014 0.000 0.783 43 T N -2.648 111.910 114.554 0.006 0.000 2.867 43 T HA -0.029 4.321 4.350 0.000 0.000 0.268 43 T C 1.904 176.612 174.700 0.013 0.000 1.057 43 T CA 1.183 63.288 62.100 0.008 0.000 1.136 43 T CB -0.968 67.905 68.868 0.009 0.000 0.874 43 T HN 0.018 nan 8.240 nan 0.000 0.466 44 A N 1.435 124.262 122.820 0.011 0.000 1.930 44 A HA 0.262 4.582 4.320 0.000 0.000 0.215 44 A C 2.235 179.835 177.584 0.027 0.000 1.176 44 A CA 0.971 53.013 52.037 0.009 0.000 0.632 44 A CB -0.742 18.250 19.000 -0.014 0.000 0.819 44 A HN 0.417 nan 8.150 nan 0.000 0.445 45 L N 0.361 121.595 121.223 0.019 0.000 2.083 45 L HA -0.156 4.184 4.340 0.000 0.000 0.209 45 L C 2.206 179.123 176.870 0.079 0.000 1.083 45 L CA 2.739 57.609 54.840 0.049 0.000 0.752 45 L CB -0.555 41.517 42.059 0.021 0.000 0.899 45 L HN 0.607 nan 8.230 nan 0.000 0.433 46 E N -1.291 118.934 120.200 0.040 0.000 2.072 46 E HA -0.211 4.139 4.350 0.000 0.000 0.191 46 E C 1.884 178.500 176.600 0.026 0.000 0.985 46 E CA 1.690 58.105 56.400 0.025 0.000 0.801 46 E CB -0.112 29.594 29.700 0.010 0.000 0.750 46 E HN 0.564 nan 8.360 nan 0.000 0.452 47 T N 0.229 114.805 114.554 0.037 0.000 2.708 47 T HA -0.205 4.145 4.350 0.000 0.000 0.266 47 T C 1.422 176.153 174.700 0.051 0.000 1.037 47 T CA 1.452 63.571 62.100 0.031 0.000 1.146 47 T CB -0.563 68.323 68.868 0.031 0.000 0.865 47 T HN 0.329 nan 8.240 nan 0.000 0.435 48 Y N 2.295 122.571 120.300 -0.041 0.000 2.053 48 Y HA -0.210 4.340 4.550 0.000 0.000 0.277 48 Y C 2.499 178.374 175.900 -0.042 0.000 1.159 48 Y CA 1.467 59.540 58.100 -0.045 0.000 1.125 48 Y CB -0.351 38.078 38.460 -0.051 0.000 0.969 48 Y HN 0.039 nan 8.280 nan 0.000 0.492 49 R N -1.059 119.370 120.500 -0.118 0.000 2.073 49 R HA -0.128 4.212 4.340 0.000 0.000 0.234 49 R C 2.275 178.478 176.300 -0.162 0.000 1.134 49 R CA 1.977 57.959 56.100 -0.197 0.000 0.952 49 R CB -0.770 29.495 30.300 -0.058 0.000 0.850 49 R HN 0.298 nan 8.270 nan 0.000 0.433 50 T N 0.653 115.153 114.554 -0.090 0.000 2.708 50 T HA -0.098 4.252 4.350 0.000 0.000 0.266 50 T C 1.941 176.589 174.700 -0.086 0.000 1.037 50 T CA 1.275 63.332 62.100 -0.071 0.000 1.146 50 T CB -0.124 68.720 68.868 -0.039 0.000 0.865 50 T HN -0.008 nan 8.240 nan 0.000 0.435 51 V N 1.225 121.084 119.914 -0.092 0.000 2.515 51 V HA -0.060 4.060 4.120 0.000 0.000 0.250 51 V C 2.768 178.784 176.094 -0.129 0.000 1.058 51 V CA 1.753 64.002 62.300 -0.086 0.000 1.064 51 V CB -1.273 30.516 31.823 -0.057 0.000 0.675 51 V HN 0.593 nan 8.190 nan 0.000 0.461 52 G N -0.469 108.196 108.800 -0.226 0.000 2.514 52 G HA2 -0.323 3.637 3.960 0.000 0.000 0.217 52 G HA3 -0.323 3.637 3.960 0.000 0.000 0.217 52 G C 1.570 176.371 174.900 -0.165 0.000 1.198 52 G CA 0.986 45.926 45.100 -0.267 0.000 0.780 52 G HN 0.454 nan 8.290 nan 0.000 0.565 53 E N 0.654 120.770 120.200 -0.140 0.000 2.085 53 E HA -0.115 4.235 4.350 0.000 0.000 0.194 53 E C 2.666 179.231 176.600 -0.059 0.000 0.994 53 E CA 0.847 57.195 56.400 -0.087 0.000 0.801 53 E CB -0.275 29.382 29.700 -0.071 0.000 0.743 53 E HN 0.553 nan 8.360 nan 0.000 0.453 54 I N 1.012 121.548 120.570 -0.058 0.000 2.226 54 I HA -0.291 3.879 4.170 0.000 0.000 0.245 54 I C 2.468 178.566 176.117 -0.033 0.000 1.100 54 I CA 1.336 62.613 61.300 -0.037 0.000 1.374 54 I CB -0.466 37.514 38.000 -0.033 0.000 1.057 54 I HN 0.120 nan 8.210 nan 0.000 0.413 55 N N 1.334 120.006 118.700 -0.047 0.000 2.069 55 N HA -0.193 4.547 4.740 0.000 0.000 0.191 55 N C 1.809 177.305 175.510 -0.024 0.000 1.031 55 N CA 1.431 54.458 53.050 -0.038 0.000 0.852 55 N CB -0.061 38.392 38.487 -0.057 0.000 1.018 55 N HN 0.052 nan 8.380 nan 0.000 0.423 56 R N -0.059 120.422 120.500 -0.033 0.000 2.341 56 R HA 0.125 4.465 4.340 0.000 0.000 0.213 56 R C 1.258 177.562 176.300 0.007 0.000 1.082 56 R CA 0.549 56.645 56.100 -0.006 0.000 1.017 56 R CB -0.038 30.256 30.300 -0.010 0.000 0.860 56 R HN 0.246 nan 8.270 nan 0.000 0.473 57 R N 0.673 121.172 120.500 -0.001 0.000 2.362 57 R HA 0.085 4.425 4.340 0.000 0.000 0.227 57 R C -0.019 176.288 176.300 0.011 0.000 0.905 57 R CA -0.085 56.019 56.100 0.005 0.000 1.067 57 R CB 0.033 30.332 30.300 -0.001 0.000 1.078 57 R HN 0.296 nan 8.270 nan 0.000 0.516 58 N N -0.102 118.607 118.700 0.014 0.000 2.322 58 N HA -0.075 4.665 4.740 0.000 0.000 0.270 58 N C 0.781 176.310 175.510 0.032 0.000 1.286 58 N CA -0.012 53.051 53.050 0.022 0.000 0.948 58 N CB 0.344 38.843 38.487 0.021 0.000 1.164 58 N HN -0.154 nan 8.380 nan 0.000 0.551 59 S N -1.691 114.034 115.700 0.041 0.000 2.607 59 S HA 0.119 4.589 4.470 0.000 0.000 0.224 59 S C 0.643 175.282 174.600 0.066 0.000 0.969 59 S CA -0.324 57.906 58.200 0.050 0.000 0.927 59 S CB -0.808 62.426 63.200 0.056 0.000 0.772 59 S HN 0.442 nan 8.310 nan 0.000 0.533 60 L N 2.299 123.563 121.223 0.067 0.000 2.399 60 L HA 0.434 4.774 4.340 0.000 0.000 0.265 60 L C 1.078 177.992 176.870 0.074 0.000 1.089 60 L CA -0.832 54.059 54.840 0.086 0.000 0.802 60 L CB 0.920 43.023 42.059 0.073 0.000 1.180 60 L HN 0.187 nan 8.230 nan 0.000 0.454 61 T N -2.050 112.553 114.554 0.083 0.000 2.754 61 T HA 0.197 4.547 4.350 0.000 0.000 0.286 61 T C -1.910 172.835 174.700 0.074 0.000 0.997 61 T CA -1.424 60.715 62.100 0.066 0.000 0.982 61 T CB 0.918 69.821 68.868 0.059 0.000 1.027 61 T HN 0.348 nan 8.240 nan 0.000 0.529 62 P HA -0.049 nan 4.420 nan 0.000 0.215 62 P C 1.686 179.053 177.300 0.111 0.000 1.153 62 P CA 1.203 64.366 63.100 0.105 0.000 0.853 62 P CB -0.308 31.446 31.700 0.090 0.000 0.788 63 T N -0.266 114.335 114.554 0.080 0.000 2.708 63 T HA -0.158 4.192 4.350 0.000 0.000 0.266 63 T C 1.623 176.374 174.700 0.085 0.000 1.037 63 T CA 1.406 63.551 62.100 0.075 0.000 1.146 63 T CB -0.776 68.124 68.868 0.054 0.000 0.865 63 T HN 0.311 nan 8.240 nan 0.000 0.435 64 E N 0.662 120.916 120.200 0.090 0.000 2.160 64 E HA -0.122 4.229 4.350 0.000 0.000 0.195 64 E C 2.489 179.129 176.600 0.067 0.000 0.991 64 E CA 0.819 57.276 56.400 0.094 0.000 0.810 64 E CB -0.089 29.687 29.700 0.127 0.000 0.742 64 E HN 0.377 nan 8.360 nan 0.000 0.466 65 R N 0.430 120.971 120.500 0.069 0.000 2.148 65 R HA -0.075 4.265 4.340 0.000 0.000 0.223 65 R C 1.929 178.245 176.300 0.026 0.000 1.088 65 R CA 0.731 56.856 56.100 0.043 0.000 0.985 65 R CB 0.081 30.410 30.300 0.048 0.000 0.880 65 R HN 0.095 nan 8.270 nan 0.000 0.451 66 E N 0.322 120.566 120.200 0.074 0.000 2.158 66 E HA -0.063 4.287 4.350 0.000 0.000 0.191 66 E C 2.161 178.777 176.600 0.026 0.000 0.982 66 E CA 0.587 57.031 56.400 0.072 0.000 0.823 66 E CB -0.136 29.665 29.700 0.168 0.000 0.766 66 E HN 0.056 nan 8.360 nan 0.000 0.468 67 V N 1.148 121.088 119.914 0.043 0.000 2.282 67 V HA -0.259 3.861 4.120 0.000 0.000 0.249 67 V C 2.504 178.603 176.094 0.008 0.000 1.057 67 V CA 1.587 63.909 62.300 0.037 0.000 1.032 67 V CB -0.576 31.283 31.823 0.059 0.000 0.645 67 V HN 0.069 nan 8.190 nan 0.000 0.447 68 V N -0.717 119.193 119.914 -0.007 0.000 2.270 68 V HA -0.227 3.893 4.120 0.000 0.000 0.245 68 V C 2.567 178.608 176.094 -0.088 0.000 1.043 68 V CA 1.765 64.045 62.300 -0.033 0.000 1.014 68 V CB -0.693 31.113 31.823 -0.028 0.000 0.645 68 V HN 0.505 nan 8.190 nan 0.000 0.447 69 Q N -0.352 119.353 119.800 -0.158 0.000 2.096 69 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 69 Q C 2.197 178.024 176.000 -0.288 0.000 0.982 69 Q CA 1.857 57.456 55.803 -0.341 0.000 0.850 69 Q CB -0.408 27.900 28.738 -0.717 0.000 0.901 69 Q HN 0.609 nan 8.270 nan 0.000 0.422 70 I N 0.198 120.673 120.570 -0.159 0.000 2.286 70 I HA -0.196 3.974 4.170 0.000 0.000 0.245 70 I C 2.093 178.201 176.117 -0.014 0.000 1.104 70 I CA 1.128 62.401 61.300 -0.045 0.000 1.397 70 I CB -0.394 37.618 38.000 0.020 0.000 1.072 70 I HN 0.134 nan 8.210 nan 0.000 0.417 71 T N 0.959 115.503 114.554 -0.016 0.000 2.788 71 T HA -0.145 4.205 4.350 0.000 0.000 0.268 71 T C 2.051 176.745 174.700 -0.009 0.000 1.044 71 T CA 1.470 63.569 62.100 -0.002 0.000 1.139 71 T CB -0.250 68.620 68.868 0.004 0.000 0.867 71 T HN 0.463 nan 8.240 nan 0.000 0.454 72 A N 1.377 124.178 122.820 -0.032 0.000 1.898 72 A HA 0.218 4.538 4.320 0.000 0.000 0.216 72 A C 2.649 180.238 177.584 0.008 0.000 1.181 72 A CA 1.702 53.724 52.037 -0.024 0.000 0.620 72 A CB -1.071 17.897 19.000 -0.053 0.000 0.819 72 A HN 0.495 nan 8.150 nan 0.000 0.442 73 A N -0.486 122.339 122.820 0.009 0.000 1.902 73 A HA -0.007 4.313 4.320 0.000 0.000 0.217 73 A C 2.234 179.856 177.584 0.064 0.000 1.181 73 A CA 1.837 53.909 52.037 0.060 0.000 0.623 73 A CB -0.919 18.138 19.000 0.095 0.000 0.818 73 A HN 0.376 nan 8.150 nan 0.000 0.443 74 V N -0.274 119.668 119.914 0.047 0.000 2.261 74 V HA -0.226 3.894 4.120 0.000 0.000 0.246 74 V C 2.740 178.858 176.094 0.039 0.000 1.047 74 V CA 2.490 64.817 62.300 0.044 0.000 1.015 74 V CB -1.341 30.504 31.823 0.036 0.000 0.642 74 V HN 0.605 nan 8.190 nan 0.000 0.446 75 T N 0.388 114.961 114.554 0.031 0.000 2.788 75 T HA -0.139 4.211 4.350 0.000 0.000 0.268 75 T C 1.592 176.317 174.700 0.043 0.000 1.044 75 T CA 1.497 63.614 62.100 0.028 0.000 1.139 75 T CB -0.322 68.554 68.868 0.014 0.000 0.867 75 T HN 0.407 nan 8.240 nan 0.000 0.454 76 N N 0.430 119.169 118.700 0.066 0.000 2.398 76 N HA 0.165 4.905 4.740 0.000 0.000 0.188 76 N C 1.237 176.792 175.510 0.076 0.000 1.122 76 N CA 0.573 53.682 53.050 0.099 0.000 0.866 76 N CB 0.162 38.756 38.487 0.178 0.000 0.970 76 N HN 0.525 nan 8.380 nan 0.000 0.462 77 G N 0.960 109.798 108.800 0.063 0.000 2.256 77 G HA2 -0.264 3.696 3.960 0.000 0.000 0.272 77 G HA3 -0.264 3.696 3.960 0.000 0.000 0.272 77 G C -0.105 174.836 174.900 0.069 0.000 1.076 77 G CA 0.212 45.344 45.100 0.054 0.000 0.882 77 G HN 0.464 nan 8.290 nan 0.000 0.497 78 C N 0.960 120.315 119.300 0.091 0.000 2.225 78 C HA 0.759 5.220 4.460 0.000 0.000 0.323 78 C C 1.990 177.060 174.990 0.133 0.000 1.164 78 C CA 0.300 59.387 59.018 0.115 0.000 1.565 78 C CB -0.305 27.516 27.740 0.134 0.000 2.124 78 C HN 1.225 nan 8.230 nan 0.000 0.461 79 A N 4.460 127.354 122.820 0.123 0.000 1.908 79 A HA -0.140 4.180 4.320 0.000 0.000 0.218 79 A C 1.771 179.445 177.584 0.150 0.000 1.181 79 A CA 1.913 54.019 52.037 0.116 0.000 0.627 79 A CB -0.814 18.242 19.000 0.094 0.000 0.818 79 A HN 0.969 nan 8.150 nan 0.000 0.445 80 F N 0.191 120.169 119.950 0.048 0.000 2.095 80 F HA -0.273 4.254 4.527 0.000 0.000 0.298 80 F C 2.429 178.266 175.800 0.062 0.000 1.104 80 F CA 2.084 60.111 58.000 0.046 0.000 1.232 80 F CB -0.326 38.686 39.000 0.020 0.000 0.987 80 F HN 0.296 nan 8.300 nan 0.000 0.475 81 C N -0.688 118.846 119.300 0.391 0.000 2.446 81 C HA -0.048 4.412 4.460 0.000 0.000 0.279 81 C C 2.747 177.901 174.990 0.272 0.000 1.366 81 C CA 0.687 59.920 59.018 0.359 0.000 1.763 81 C CB -0.929 27.026 27.740 0.359 0.000 1.929 81 C HN 0.409 nan 8.230 nan 0.000 0.509 82 V N 1.544 121.564 119.914 0.176 0.000 2.295 82 V HA -0.227 3.893 4.120 0.000 0.000 0.246 82 V C 2.721 178.866 176.094 0.085 0.000 1.049 82 V CA 2.315 64.692 62.300 0.130 0.000 1.024 82 V CB -1.263 30.616 31.823 0.094 0.000 0.648 82 V HN 0.586 nan 8.190 nan 0.000 0.447 83 A N 0.586 123.418 122.820 0.019 0.000 1.858 83 A HA -0.114 4.206 4.320 0.000 0.000 0.216 83 A C 2.462 179.990 177.584 -0.094 0.000 1.190 83 A CA 2.114 54.139 52.037 -0.020 0.000 0.617 83 A CB -1.452 17.488 19.000 -0.100 0.000 0.827 83 A HN 0.521 nan 8.150 nan 0.000 0.443 84 G N -1.231 107.452 108.800 -0.196 0.000 2.491 84 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 84 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 84 G C 1.490 176.292 174.900 -0.163 0.000 1.180 84 G CA 1.181 46.157 45.100 -0.205 0.000 0.774 84 G HN 0.704 nan 8.290 nan 0.000 0.562 85 H N 0.100 119.184 119.070 0.023 0.000 2.491 85 H HA -0.005 4.551 4.556 0.000 0.000 0.290 85 H C 2.787 178.139 175.328 0.041 0.000 1.050 85 H CA 1.464 57.550 56.048 0.063 0.000 1.309 85 H CB -0.142 29.656 29.762 0.061 0.000 1.392 85 H HN 0.281 nan 8.280 nan 0.000 0.554 86 T N 0.672 115.250 114.554 0.039 0.000 2.812 86 T HA -0.043 4.307 4.350 0.000 0.000 0.264 86 T C 2.365 176.864 174.700 -0.335 0.000 1.042 86 T CA 0.961 63.011 62.100 -0.084 0.000 1.140 86 T CB -0.208 68.628 68.868 -0.052 0.000 0.870 86 T HN 0.427 nan 8.240 nan 0.000 0.445 87 A N 1.305 123.807 122.820 -0.530 0.000 1.865 87 A HA -0.075 4.245 4.320 0.000 0.000 0.217 87 A C 2.009 179.453 177.584 -0.233 0.000 1.191 87 A CA 1.536 53.162 52.037 -0.685 0.000 0.623 87 A CB -1.110 17.630 19.000 -0.433 0.000 0.826 87 A HN 0.470 nan 8.150 nan 0.000 0.444 88 F N 1.353 121.186 119.950 -0.195 0.000 2.095 88 F HA -0.187 4.340 4.527 0.000 0.000 0.298 88 F C 2.579 178.340 175.800 -0.066 0.000 1.104 88 F CA 1.979 59.922 58.000 -0.094 0.000 1.232 88 F CB -0.377 38.595 39.000 -0.047 0.000 0.987 88 F HN 0.195 nan 8.300 nan 0.000 0.475 89 S N 0.461 116.150 115.700 -0.017 0.000 2.402 89 S HA -0.111 4.359 4.470 0.000 0.000 0.229 89 S C 2.090 176.602 174.600 -0.146 0.000 1.021 89 S CA 1.427 59.578 58.200 -0.082 0.000 0.974 89 S CB -0.392 62.831 63.200 0.039 0.000 0.800 89 S HN 0.400 nan 8.310 nan 0.000 0.484 90 I N 1.669 122.147 120.570 -0.152 0.000 2.406 90 I HA -0.154 4.016 4.170 0.000 0.000 0.249 90 I C 2.430 178.477 176.117 -0.116 0.000 1.122 90 I CA 1.052 62.287 61.300 -0.108 0.000 1.431 90 I CB -0.141 37.811 38.000 -0.080 0.000 1.087 90 I HN 0.337 nan 8.210 nan 0.000 0.424 91 K N -0.155 120.146 120.400 -0.165 0.000 2.214 91 K HA 0.038 4.358 4.320 0.000 0.000 0.201 91 K C 1.806 178.283 176.600 -0.205 0.000 1.049 91 K CA 0.333 56.538 56.287 -0.137 0.000 0.978 91 K CB -0.112 32.337 32.500 -0.085 0.000 0.842 91 K HN 0.116 nan 8.250 nan 0.000 0.474 92 Q N 0.617 120.181 119.800 -0.393 0.000 2.302 92 Q HA 0.182 4.522 4.340 0.000 0.000 0.202 92 Q C 1.962 177.729 176.000 -0.388 0.000 0.936 92 Q CA 0.860 56.371 55.803 -0.487 0.000 0.886 92 Q CB 0.460 28.601 28.738 -0.995 0.000 0.986 92 Q HN 0.440 nan 8.270 nan 0.000 0.487 93 I N -0.487 119.867 120.570 -0.358 0.000 4.187 93 I HA 0.003 4.173 4.170 0.000 0.000 0.326 93 I C 0.192 176.239 176.117 -0.116 0.000 1.302 93 I CA -0.010 61.171 61.300 -0.199 0.000 1.196 93 I CB 0.456 38.361 38.000 -0.158 0.000 1.095 93 I HN 0.096 nan 8.210 nan 0.000 0.411 97 P HA -0.089 nan 4.420 nan 0.000 0.216 97 P C 0.683 177.997 177.300 0.023 0.000 1.150 97 P CA 1.451 64.564 63.100 0.021 0.000 0.837 97 P CB 0.281 31.994 31.700 0.021 0.000 0.786 98 D N -0.942 119.470 120.400 0.019 0.000 2.144 98 D HA -0.116 4.524 4.640 0.000 0.000 0.199 98 D C 1.833 178.148 176.300 0.024 0.000 0.984 98 D CA 0.813 54.825 54.000 0.020 0.000 0.834 98 D CB -0.627 40.183 40.800 0.017 0.000 0.955 98 D HN 0.081 nan 8.370 nan 0.000 0.465 99 L N 0.491 121.728 121.223 0.024 0.000 2.072 99 L HA -0.051 4.289 4.340 0.000 0.000 0.205 99 L C 1.991 178.881 176.870 0.033 0.000 1.079 99 L CA 1.227 56.084 54.840 0.028 0.000 0.752 99 L CB -0.616 41.459 42.059 0.027 0.000 0.906 99 L HN -0.017 nan 8.230 nan 0.000 0.436 100 L N -0.245 120.997 121.223 0.032 0.000 2.093 100 L HA -0.157 4.184 4.340 0.000 0.000 0.208 100 L C 2.447 179.342 176.870 0.041 0.000 1.085 100 L CA 1.963 56.826 54.840 0.037 0.000 0.755 100 L CB -0.834 41.246 42.059 0.035 0.000 0.904 100 L HN 0.571 nan 8.230 nan 0.000 0.435 101 E N -0.445 119.778 120.200 0.037 0.000 2.072 101 E HA -0.200 4.150 4.350 0.000 0.000 0.190 101 E C 2.058 178.679 176.600 0.035 0.000 0.982 101 E CA 1.032 57.454 56.400 0.037 0.000 0.803 101 E CB -0.111 29.608 29.700 0.032 0.000 0.755 101 E HN 0.577 nan 8.360 nan 0.000 0.453 102 A N 1.392 124.231 122.820 0.033 0.000 1.902 102 A HA -0.149 4.171 4.320 0.000 0.000 0.217 102 A C 2.259 179.865 177.584 0.037 0.000 1.181 102 A CA 1.160 53.218 52.037 0.033 0.000 0.623 102 A CB -0.668 18.351 19.000 0.033 0.000 0.818 102 A HN 0.305 nan 8.150 nan 0.000 0.443 103 L N -1.264 119.983 121.223 0.039 0.000 1.994 103 L HA -0.193 4.147 4.340 0.000 0.000 0.208 103 L C 2.864 179.758 176.870 0.040 0.000 1.071 103 L CA 1.663 56.527 54.840 0.040 0.000 0.745 103 L CB -0.476 41.608 42.059 0.043 0.000 0.892 103 L HN 0.325 nan 8.230 nan 0.000 0.431 104 R N -0.060 120.466 120.500 0.044 0.000 2.127 104 R HA -0.136 4.204 4.340 0.000 0.000 0.238 104 R C 1.575 177.899 176.300 0.041 0.000 1.134 104 R CA 1.421 57.549 56.100 0.047 0.000 0.975 104 R CB -0.264 30.068 30.300 0.052 0.000 0.865 104 R HN 0.394 nan 8.270 nan 0.000 0.447 105 N N -0.606 118.116 118.700 0.036 0.000 2.299 105 N HA 0.129 4.869 4.740 0.000 0.000 0.187 105 N C 0.103 175.630 175.510 0.030 0.000 1.099 105 N CA 0.768 53.837 53.050 0.032 0.000 0.867 105 N CB 1.136 39.641 38.487 0.029 0.000 0.974 105 N HN 0.167 nan 8.380 nan 0.000 0.477 106 A N -0.022 122.817 122.820 0.031 0.000 2.872 106 A HA -0.182 4.138 4.320 0.000 0.000 0.273 106 A C 0.635 178.237 177.584 0.030 0.000 1.442 106 A CA 1.265 53.320 52.037 0.030 0.000 0.801 106 A CB -2.582 16.433 19.000 0.026 0.000 1.031 106 A HN 0.413 nan 8.150 nan 0.000 0.582 107 T N -2.984 111.588 114.554 0.031 0.000 2.949 107 T HA 0.746 5.096 4.350 0.000 0.000 0.287 107 T C -2.835 171.885 174.700 0.033 0.000 1.034 107 T CA -2.026 60.091 62.100 0.029 0.000 1.018 107 T CB 1.702 70.586 68.868 0.026 0.000 1.135 107 T HN 0.132 nan 8.240 nan 0.000 0.532 108 P HA 0.266 nan 4.420 nan 0.000 0.268 108 P C -0.437 176.884 177.300 0.034 0.000 1.205 108 P CA -0.337 62.785 63.100 0.035 0.000 0.771 108 P CB 0.141 31.860 31.700 0.032 0.000 0.858 109 I N 3.385 123.979 120.570 0.039 0.000 2.389 109 I HA 0.003 4.173 4.170 0.000 0.000 0.295 109 I C 0.962 177.097 176.117 0.030 0.000 1.117 109 I CA 0.252 61.574 61.300 0.036 0.000 1.317 109 I CB 0.275 38.302 38.000 0.045 0.000 1.431 109 I HN 0.318 nan 8.210 nan 0.000 0.521 110 D N 3.994 124.408 120.400 0.023 0.000 2.162 110 D HA -0.146 4.494 4.640 0.000 0.000 0.203 110 D C 1.522 177.831 176.300 0.014 0.000 0.967 110 D CA 1.174 55.185 54.000 0.019 0.000 0.840 110 D CB 0.104 40.914 40.800 0.016 0.000 0.972 110 D HN 0.639 nan 8.370 nan 0.000 0.482 111 D N -0.170 120.237 120.400 0.012 0.000 2.340 111 D HA -0.100 4.540 4.640 0.000 0.000 0.220 111 D C -0.128 176.174 176.300 0.004 0.000 1.039 111 D CA 0.277 54.281 54.000 0.007 0.000 0.866 111 D CB 0.285 41.088 40.800 0.006 0.000 0.913 111 D HN -0.044 nan 8.370 nan 0.000 0.523 112 D N 0.307 120.713 120.400 0.009 0.000 2.330 112 D HA 0.204 4.844 4.640 0.000 0.000 0.249 112 D C -2.089 174.219 176.300 0.013 0.000 1.306 112 D CA -1.899 52.105 54.000 0.006 0.000 0.956 112 D CB 2.008 42.815 40.800 0.012 0.000 1.261 112 D HN -0.215 nan 8.370 nan 0.000 0.544 113 P HA -0.114 nan 4.420 nan 0.000 0.218 113 P C 1.323 178.633 177.300 0.017 0.000 1.148 113 P CA 0.945 64.050 63.100 0.008 0.000 0.822 113 P CB 0.539 32.231 31.700 -0.013 0.000 0.784 114 K N -0.152 120.240 120.400 -0.013 0.000 2.025 114 K HA -0.066 4.254 4.320 0.000 0.000 0.207 114 K C 2.005 178.685 176.600 0.133 0.000 1.049 114 K CA 1.113 57.386 56.287 -0.022 0.000 0.933 114 K CB -0.550 31.852 32.500 -0.164 0.000 0.714 114 K HN 0.060 nan 8.250 nan 0.000 0.438 115 L N 0.579 121.866 121.223 0.107 0.000 2.141 115 L HA -0.161 4.179 4.340 0.000 0.000 0.209 115 L C 2.136 179.083 176.870 0.129 0.000 1.094 115 L CA 1.192 56.115 54.840 0.139 0.000 0.763 115 L CB -0.477 41.636 42.059 0.091 0.000 0.908 115 L HN 0.314 nan 8.230 nan 0.000 0.437 116 D N -0.147 120.313 120.400 0.099 0.000 2.097 116 D HA -0.176 4.464 4.640 0.000 0.000 0.195 116 D C 2.026 178.401 176.300 0.125 0.000 0.989 116 D CA 1.606 55.661 54.000 0.092 0.000 0.827 116 D CB 0.167 41.007 40.800 0.066 0.000 0.966 116 D HN 0.047 nan 8.370 nan 0.000 0.456 117 T N 0.218 114.862 114.554 0.149 0.000 2.788 117 T HA -0.126 4.224 4.350 0.000 0.000 0.268 117 T C 1.725 176.595 174.700 0.283 0.000 1.044 117 T CA 0.907 63.127 62.100 0.200 0.000 1.139 117 T CB -0.319 68.658 68.868 0.182 0.000 0.867 117 T HN 0.097 nan 8.240 nan 0.000 0.454 118 L N 1.632 123.017 121.223 0.270 0.000 1.976 118 L HA 0.066 4.406 4.340 0.000 0.000 0.209 118 L C 2.651 179.639 176.870 0.197 0.000 1.071 118 L CA 2.098 57.077 54.840 0.232 0.000 0.746 118 L CB -1.295 40.833 42.059 0.115 0.000 0.890 118 L HN 0.211 nan 8.230 nan 0.000 0.432 119 A N -0.439 122.465 122.820 0.139 0.000 1.869 119 A HA -0.329 3.991 4.320 0.000 0.000 0.218 119 A C 2.325 179.965 177.584 0.094 0.000 1.203 119 A CA 2.533 54.627 52.037 0.094 0.000 0.638 119 A CB -0.773 18.273 19.000 0.076 0.000 0.831 119 A HN 0.467 nan 8.150 nan 0.000 0.450 120 K N -1.593 118.880 120.400 0.122 0.000 2.283 120 K HA 0.005 4.325 4.320 0.000 0.000 0.202 120 K C 1.477 178.156 176.600 0.132 0.000 1.048 120 K CA 1.004 57.357 56.287 0.109 0.000 0.948 120 K CB -0.363 32.206 32.500 0.116 0.000 0.742 120 K HN 0.533 nan 8.250 nan 0.000 0.458 121 F N 0.841 120.804 119.950 0.021 0.000 2.163 121 F HA -0.141 4.386 4.527 0.000 0.000 0.297 121 F C 1.862 177.597 175.800 -0.108 0.000 1.094 121 F CA 1.288 59.250 58.000 -0.063 0.000 1.290 121 F CB -0.392 38.525 39.000 -0.139 0.000 1.017 121 F HN -0.075 nan 8.300 nan 0.000 0.483 122 T N 1.276 115.804 114.554 -0.043 0.000 2.821 122 T HA -0.140 4.210 4.350 0.000 0.000 0.267 122 T C 2.186 176.799 174.700 -0.145 0.000 1.046 122 T CA 1.727 63.751 62.100 -0.126 0.000 1.139 122 T CB -0.391 68.459 68.868 -0.031 0.000 0.871 122 T HN 0.239 nan 8.240 nan 0.000 0.454 123 I N 1.297 121.816 120.570 -0.086 0.000 2.226 123 I HA -0.181 3.989 4.170 0.000 0.000 0.245 123 I C 2.901 178.950 176.117 -0.113 0.000 1.100 123 I CA 1.164 62.423 61.300 -0.069 0.000 1.374 123 I CB -0.444 37.542 38.000 -0.024 0.000 1.057 123 I HN 0.193 nan 8.210 nan 0.000 0.413 124 A N 0.286 123.006 122.820 -0.167 0.000 1.930 124 A HA -0.121 4.199 4.320 0.000 0.000 0.217 124 A C 2.430 179.853 177.584 -0.267 0.000 1.175 124 A CA 1.411 53.331 52.037 -0.195 0.000 0.627 124 A CB -0.849 18.033 19.000 -0.197 0.000 0.815 124 A HN 0.235 nan 8.150 nan 0.000 0.443 125 V N 0.350 120.016 119.914 -0.413 0.000 2.295 125 V HA -0.285 3.835 4.120 0.000 0.000 0.246 125 V C 2.432 178.409 176.094 -0.195 0.000 1.049 125 V CA 2.122 64.199 62.300 -0.372 0.000 1.024 125 V CB -0.658 30.897 31.823 -0.447 0.000 0.648 125 V HN 0.582 nan 8.190 nan 0.000 0.447 126 I N 0.429 120.908 120.570 -0.150 0.000 2.179 126 I HA -0.224 3.946 4.170 0.000 0.000 0.242 126 I C 2.288 178.374 176.117 -0.052 0.000 1.088 126 I CA 1.607 62.862 61.300 -0.075 0.000 1.357 126 I CB -0.519 37.454 38.000 -0.046 0.000 1.051 126 I HN 0.359 nan 8.210 nan 0.000 0.409 127 N N 0.225 118.889 118.700 -0.061 0.000 2.331 127 N HA -0.099 4.641 4.740 0.000 0.000 0.180 127 N C 1.699 177.184 175.510 -0.042 0.000 1.019 127 N CA 1.785 54.811 53.050 -0.040 0.000 0.881 127 N CB -0.338 38.128 38.487 -0.035 0.000 0.972 127 N HN 0.450 nan 8.380 nan 0.000 0.435 128 T N -1.950 112.566 114.554 -0.064 0.000 3.122 128 T HA 0.199 4.549 4.350 0.000 0.000 0.250 128 T C 0.250 174.917 174.700 -0.055 0.000 1.067 128 T CA -0.347 61.719 62.100 -0.056 0.000 0.966 128 T CB -0.131 68.698 68.868 -0.066 0.000 1.002 128 T HN 0.052 nan 8.240 nan 0.000 0.542 129 K N 1.061 121.428 120.400 -0.054 0.000 3.156 129 K HA -0.214 4.106 4.320 0.000 0.000 0.266 129 K C 1.219 177.781 176.600 -0.064 0.000 0.966 129 K CA 0.309 56.568 56.287 -0.047 0.000 0.719 129 K CB -2.060 30.425 32.500 -0.024 0.000 1.333 129 K HN 0.856 nan 8.250 nan 0.000 0.468 130 G N 0.109 108.848 108.800 -0.101 0.000 2.267 130 G HA2 -0.391 3.569 3.960 0.000 0.000 0.257 130 G HA3 -0.391 3.569 3.960 0.000 0.000 0.257 130 G C 0.323 175.170 174.900 -0.088 0.000 0.998 130 G CA 0.487 45.523 45.100 -0.107 0.000 0.620 130 G HN 0.442 nan 8.290 nan 0.000 0.529 131 R N 1.291 121.749 120.500 -0.070 0.000 4.576 131 R HA 0.341 4.681 4.340 0.000 0.000 0.185 131 R C 2.148 178.421 176.300 -0.046 0.000 1.837 131 R CA 0.349 56.418 56.100 -0.051 0.000 1.520 131 R CB -0.127 30.150 30.300 -0.038 0.000 1.403 131 R HN 0.612 nan 8.270 nan 0.000 0.831 132 V N -1.785 118.101 119.914 -0.046 0.000 2.970 132 V HA 0.186 4.306 4.120 0.000 0.000 0.260 132 V C 1.010 177.129 176.094 0.042 0.000 1.100 132 V CA 0.673 62.956 62.300 -0.028 0.000 1.122 132 V CB -0.925 30.874 31.823 -0.040 0.000 0.721 132 V HN 0.610 nan 8.190 nan 0.000 0.483 133 G N 0.402 109.228 108.800 0.044 0.000 2.730 133 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 133 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 133 G C -0.241 174.726 174.900 0.112 0.000 1.343 133 G CA 0.005 45.139 45.100 0.057 0.000 0.826 133 G HN 0.283 nan 8.290 nan 0.000 0.582 134 D N -0.085 120.371 120.400 0.092 0.000 2.117 134 D HA -0.071 4.569 4.640 0.000 0.000 0.197 134 D C 1.955 178.365 176.300 0.183 0.000 0.987 134 D CA 1.482 55.559 54.000 0.129 0.000 0.829 134 D CB -0.022 40.827 40.800 0.082 0.000 0.961 134 D HN 0.679 nan 8.370 nan 0.000 0.460 135 E N 0.758 121.042 120.200 0.140 0.000 2.017 135 E HA -0.164 4.186 4.350 0.000 0.000 0.193 135 E C 2.085 178.790 176.600 0.174 0.000 0.997 135 E CA 1.054 57.534 56.400 0.133 0.000 0.804 135 E CB -0.010 29.747 29.700 0.095 0.000 0.757 135 E HN 0.133 nan 8.360 nan 0.000 0.448 136 A N 0.461 123.400 122.820 0.198 0.000 1.948 136 A HA -0.210 4.110 4.320 0.000 0.000 0.220 136 A C 2.000 179.805 177.584 0.368 0.000 1.177 136 A CA 1.460 53.657 52.037 0.267 0.000 0.636 136 A CB -0.866 18.283 19.000 0.247 0.000 0.815 136 A HN 0.502 nan 8.150 nan 0.000 0.449 137 F N 0.422 120.514 119.950 0.236 0.000 2.259 137 F HA 0.090 4.617 4.527 0.000 0.000 0.298 137 F C 2.437 178.329 175.800 0.153 0.000 1.088 137 F CA 0.924 59.058 58.000 0.223 0.000 1.358 137 F CB -0.153 38.954 39.000 0.179 0.000 1.040 137 F HN 0.244 nan 8.300 nan 0.000 0.505 138 A N -0.215 122.752 122.820 0.247 0.000 1.929 138 A HA -0.129 4.191 4.320 0.000 0.000 0.216 138 A C 1.929 179.539 177.584 0.043 0.000 1.176 138 A CA 1.717 53.827 52.037 0.123 0.000 0.628 138 A CB -0.846 18.234 19.000 0.134 0.000 0.816 138 A HN 0.346 nan 8.150 nan 0.000 0.444 139 D N -0.795 119.656 120.400 0.085 0.000 2.104 139 D HA -0.158 4.482 4.640 0.000 0.000 0.194 139 D C 1.539 177.860 176.300 0.034 0.000 0.994 139 D CA 1.114 55.155 54.000 0.070 0.000 0.830 139 D CB -0.473 40.398 40.800 0.118 0.000 0.959 139 D HN 0.371 nan 8.370 nan 0.000 0.452 140 F N 1.360 121.180 119.950 -0.216 0.000 2.043 140 F HA -0.224 4.303 4.527 0.000 0.000 0.297 140 F C 2.239 177.869 175.800 -0.283 0.000 1.118 140 F CA 1.416 59.167 58.000 -0.416 0.000 1.202 140 F CB -0.561 37.797 39.000 -1.072 0.000 0.965 140 F HN -0.064 nan 8.300 nan 0.000 0.482 141 L N -0.291 120.759 121.223 -0.289 0.000 2.056 141 L HA -0.181 4.159 4.340 0.000 0.000 0.207 141 L C 2.364 179.113 176.870 -0.201 0.000 1.078 141 L CA 1.681 56.353 54.840 -0.280 0.000 0.749 141 L CB -1.088 40.853 42.059 -0.197 0.000 0.901 141 L HN 0.200 nan 8.230 nan 0.000 0.433 142 E N 0.696 120.819 120.200 -0.128 0.000 2.130 142 E HA -0.239 4.111 4.350 0.000 0.000 0.196 142 E C 1.937 178.461 176.600 -0.127 0.000 0.998 142 E CA 1.610 57.955 56.400 -0.092 0.000 0.806 142 E CB -0.402 29.272 29.700 -0.043 0.000 0.738 142 E HN 0.191 nan 8.360 nan 0.000 0.459 143 V N -0.877 118.938 119.914 -0.165 0.000 3.461 143 V HA 0.242 4.362 4.120 0.000 0.000 0.267 143 V C 1.335 177.231 176.094 -0.331 0.000 1.186 143 V CA 1.323 63.503 62.300 -0.201 0.000 1.154 143 V CB -0.043 31.688 31.823 -0.153 0.000 0.802 143 V HN 0.652 nan 8.190 nan 0.000 0.474 144 G N -1.814 106.771 108.800 -0.358 0.000 2.296 144 G HA2 -0.213 3.747 3.960 0.000 0.000 0.188 144 G HA3 -0.213 3.747 3.960 0.000 0.000 0.188 144 G C -0.047 174.560 174.900 -0.488 0.000 1.000 144 G CA -0.037 44.823 45.100 -0.400 0.000 0.672 144 G HN 0.416 nan 8.290 nan 0.000 0.483 145 Y N 2.116 122.107 120.300 -0.516 0.000 2.330 145 Y HA 0.522 5.072 4.550 0.000 0.000 0.341 145 Y C 1.423 177.045 175.900 -0.463 0.000 1.278 145 Y CA 0.695 58.407 58.100 -0.646 0.000 1.453 145 Y CB 0.823 38.410 38.460 -1.454 0.000 1.342 145 Y HN 0.291 nan 8.280 nan 0.000 0.590 146 T N -2.265 112.239 114.554 -0.083 0.000 2.940 146 T HA 0.371 4.721 4.350 0.000 0.000 0.288 146 T C -2.294 172.459 174.700 0.088 0.000 1.045 146 T CA -2.392 59.698 62.100 -0.016 0.000 1.018 146 T CB 1.880 70.759 68.868 0.019 0.000 1.151 146 T HN 0.209 nan 8.240 nan 0.000 0.529 147 P HA -0.104 nan 4.420 nan 0.000 0.217 147 P C 1.355 178.780 177.300 0.208 0.000 1.148 147 P CA 1.057 64.315 63.100 0.264 0.000 0.828 147 P CB 0.138 31.989 31.700 0.251 0.000 0.783 148 E N -0.460 119.825 120.200 0.142 0.000 2.077 148 E HA -0.215 4.135 4.350 0.000 0.000 0.193 148 E C 1.663 178.344 176.600 0.135 0.000 0.989 148 E CA 1.081 57.550 56.400 0.116 0.000 0.800 148 E CB -0.350 29.398 29.700 0.080 0.000 0.746 148 E HN 0.106 nan 8.360 nan 0.000 0.452 149 N N 0.744 119.540 118.700 0.160 0.000 2.149 149 N HA -0.173 4.567 4.740 0.000 0.000 0.188 149 N C 1.664 177.327 175.510 0.255 0.000 1.019 149 N CA 1.383 54.549 53.050 0.193 0.000 0.857 149 N CB -0.504 38.094 38.487 0.186 0.000 0.997 149 N HN 0.277 nan 8.380 nan 0.000 0.426 150 A N 1.050 124.060 122.820 0.318 0.000 1.898 150 A HA -0.028 4.292 4.320 0.000 0.000 0.216 150 A C 2.368 180.041 177.584 0.148 0.000 1.181 150 A CA 0.870 52.993 52.037 0.143 0.000 0.620 150 A CB -0.654 18.455 19.000 0.182 0.000 0.819 150 A HN 0.214 nan 8.150 nan 0.000 0.442 151 L N -0.631 120.680 121.223 0.147 0.000 2.141 151 L HA -0.137 4.203 4.340 0.000 0.000 0.209 151 L C 1.792 178.701 176.870 0.065 0.000 1.094 151 L CA 1.094 55.992 54.840 0.096 0.000 0.763 151 L CB -0.521 41.589 42.059 0.085 0.000 0.908 151 L HN 0.267 nan 8.230 nan 0.000 0.437 152 D N -0.378 120.066 120.400 0.074 0.000 2.264 152 D HA -0.117 4.523 4.640 0.000 0.000 0.208 152 D C 2.290 178.613 176.300 0.038 0.000 0.966 152 D CA 0.865 54.896 54.000 0.051 0.000 0.864 152 D CB 0.138 40.972 40.800 0.057 0.000 0.933 152 D HN 0.107 nan 8.370 nan 0.000 0.499 153 V N 0.434 120.380 119.914 0.053 0.000 2.307 153 V HA -0.196 3.924 4.120 0.000 0.000 0.245 153 V C 2.664 178.755 176.094 -0.005 0.000 1.045 153 V CA 0.932 63.251 62.300 0.030 0.000 1.024 153 V CB -0.399 31.461 31.823 0.062 0.000 0.651 153 V HN 0.053 nan 8.190 nan 0.000 0.449 154 V N 0.012 119.927 119.914 0.001 0.000 2.287 154 V HA -0.268 3.852 4.120 0.000 0.000 0.248 154 V C 2.434 178.511 176.094 -0.028 0.000 1.053 154 V CA 2.167 64.452 62.300 -0.025 0.000 1.027 154 V CB -0.700 31.117 31.823 -0.010 0.000 0.646 154 V HN 0.541 nan 8.190 nan 0.000 0.447 155 L N 1.663 122.879 121.223 -0.013 0.000 1.990 155 L HA -0.120 4.220 4.340 0.000 0.000 0.213 155 L C 2.389 179.240 176.870 -0.032 0.000 1.072 155 L CA 2.676 57.505 54.840 -0.019 0.000 0.755 155 L CB -1.561 40.494 42.059 -0.007 0.000 0.889 155 L HN 0.278 nan 8.230 nan 0.000 0.432 156 G N -1.007 107.775 108.800 -0.030 0.000 2.505 156 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 156 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 156 G C 1.536 176.400 174.900 -0.061 0.000 1.145 156 G CA 1.336 46.409 45.100 -0.044 0.000 0.761 156 G HN 0.394 nan 8.290 nan 0.000 0.571 157 V N 0.484 120.359 119.914 -0.065 0.000 2.548 157 V HA -0.107 4.013 4.120 0.000 0.000 0.249 157 V C 2.994 179.026 176.094 -0.103 0.000 1.055 157 V CA 2.019 64.268 62.300 -0.084 0.000 1.065 157 V CB 0.124 31.895 31.823 -0.087 0.000 0.681 157 V HN 0.515 nan 8.190 nan 0.000 0.462 158 S N 0.065 115.713 115.700 -0.086 0.000 2.383 158 S HA -0.166 4.304 4.470 0.000 0.000 0.227 158 S C 1.952 176.494 174.600 -0.097 0.000 1.026 158 S CA 1.849 59.992 58.200 -0.095 0.000 0.981 158 S CB -0.240 62.923 63.200 -0.062 0.000 0.818 158 S HN 0.453 nan 8.310 nan 0.000 0.472 159 L N 1.839 123.025 121.223 -0.062 0.000 2.072 159 L HA 0.261 4.601 4.340 0.000 0.000 0.205 159 L C 2.489 179.349 176.870 -0.017 0.000 1.079 159 L CA 1.927 56.754 54.840 -0.022 0.000 0.752 159 L CB -1.246 40.806 42.059 -0.013 0.000 0.906 159 L HN 0.299 nan 8.230 nan 0.000 0.436 160 A N -0.280 122.507 122.820 -0.056 0.000 1.892 160 A HA -0.293 4.027 4.320 0.000 0.000 0.218 160 A C 2.531 180.011 177.584 -0.173 0.000 1.188 160 A CA 2.590 54.584 52.037 -0.070 0.000 0.631 160 A CB -1.379 17.571 19.000 -0.084 0.000 0.822 160 A HN 0.711 nan 8.150 nan 0.000 0.447 161 S N -0.324 115.182 115.700 -0.323 0.000 2.383 161 S HA -0.182 4.289 4.470 0.000 0.000 0.229 161 S C 1.879 176.131 174.600 -0.581 0.000 1.030 161 S CA 1.539 59.278 58.200 -0.768 0.000 1.002 161 S CB -0.718 61.991 63.200 -0.819 0.000 0.829 161 S HN 0.574 nan 8.310 nan 0.000 0.467 162 L N 2.460 123.526 121.223 -0.261 0.000 1.976 162 L HA -0.073 4.267 4.340 0.000 0.000 0.209 162 L C 2.824 179.620 176.870 -0.124 0.000 1.071 162 L CA 2.200 56.958 54.840 -0.137 0.000 0.746 162 L CB -1.358 40.679 42.059 -0.037 0.000 0.890 162 L HN 0.728 nan 8.230 nan 0.000 0.432 163 C N -1.230 118.011 119.300 -0.100 0.000 2.467 163 C HA 0.039 4.499 4.460 0.000 0.000 0.279 163 C C 2.285 177.233 174.990 -0.071 0.000 1.347 163 C CA 0.621 59.545 59.018 -0.156 0.000 1.748 163 C CB -1.857 25.766 27.740 -0.196 0.000 1.977 163 C HN 0.653 nan 8.230 nan 0.000 0.501 164 N N 0.212 118.909 118.700 -0.005 0.000 2.106 164 N HA -0.115 4.625 4.740 0.000 0.000 0.188 164 N C 1.599 177.226 175.510 0.195 0.000 1.029 164 N CA 1.623 54.732 53.050 0.098 0.000 0.848 164 N CB -0.348 38.223 38.487 0.140 0.000 1.007 164 N HN 0.483 nan 8.380 nan 0.000 0.423 165 Y N 1.154 121.431 120.300 -0.038 0.000 2.314 165 Y HA 0.081 4.631 4.550 0.000 0.000 0.293 165 Y C 2.418 178.275 175.900 -0.073 0.000 1.129 165 Y CA 0.070 58.147 58.100 -0.039 0.000 1.201 165 Y CB -1.003 37.441 38.460 -0.027 0.000 0.999 165 Y HN 0.066 nan 8.280 nan 0.000 0.541 166 A N 0.527 123.368 122.820 0.036 0.000 1.873 166 A HA -0.205 4.115 4.320 0.000 0.000 0.215 166 A C 2.106 179.582 177.584 -0.179 0.000 1.186 166 A CA 1.753 53.718 52.037 -0.120 0.000 0.616 166 A CB -1.050 17.821 19.000 -0.214 0.000 0.823 166 A HN 0.545 nan 8.150 nan 0.000 0.442 167 N N 0.221 118.823 118.700 -0.164 0.000 2.166 167 N HA -0.111 4.629 4.740 0.000 0.000 0.186 167 N C 0.396 175.870 175.510 -0.060 0.000 1.019 167 N CA 0.659 53.608 53.050 -0.169 0.000 0.856 167 N CB -0.174 38.224 38.487 -0.149 0.000 0.993 167 N HN 0.426 nan 8.380 nan 0.000 0.426 171 D N 1.546 121.965 120.400 0.031 0.000 2.704 171 D HA -0.130 4.510 4.640 0.000 0.000 0.232 171 D C 0.170 176.487 176.300 0.028 0.000 1.183 171 D CA 1.400 55.420 54.000 0.034 0.000 0.647 171 D CB -1.364 39.462 40.800 0.044 0.000 1.013 171 D HN 0.508 nan 8.370 nan 0.000 0.415 172 T N 1.891 116.431 114.554 -0.022 0.000 2.866 172 T HA 0.182 4.532 4.350 0.000 0.000 0.293 172 T C -1.909 172.836 174.700 0.075 0.000 1.005 172 T CA -0.646 61.422 62.100 -0.054 0.000 1.162 172 T CB 0.741 69.441 68.868 -0.279 0.000 0.968 172 T HN 0.185 nan 8.240 nan 0.000 0.530 173 P HA 0.200 nan 4.420 nan 0.000 0.269 173 P C -0.234 177.220 177.300 0.256 0.000 1.215 173 P CA -0.249 62.929 63.100 0.130 0.000 0.780 173 P CB 0.425 32.175 31.700 0.084 0.000 0.898 174 I N 2.309 123.000 120.570 0.202 0.000 2.321 174 I HA 0.162 4.332 4.170 0.000 0.000 0.291 174 I C 0.717 176.878 176.117 0.074 0.000 0.998 174 I CA -0.681 60.720 61.300 0.168 0.000 1.227 174 I CB 0.586 38.606 38.000 0.034 0.000 1.368 174 I HN 0.266 nan 8.210 nan 0.000 0.466 175 N N 8.247 126.992 118.700 0.075 0.000 2.412 175 N HA -0.002 4.738 4.740 0.000 0.000 0.254 175 N C -1.678 173.759 175.510 -0.122 0.000 1.232 175 N CA -0.791 52.241 53.050 -0.030 0.000 0.880 175 N CB 0.580 39.005 38.487 -0.103 0.000 1.076 175 N HN 0.336 nan 8.380 nan 0.000 0.458 176 P HA -0.216 nan 4.420 nan 0.000 0.219 176 P C 0.857 178.041 177.300 -0.193 0.000 1.161 176 P CA 1.637 64.655 63.100 -0.137 0.000 0.909 176 P CB 0.244 31.868 31.700 -0.125 0.000 0.793 177 E N -1.107 118.898 120.200 -0.326 0.000 2.187 177 E HA -0.156 4.194 4.350 0.000 0.000 0.199 177 E C 1.659 178.162 176.600 -0.161 0.000 1.004 177 E CA 1.052 57.242 56.400 -0.350 0.000 0.813 177 E CB -0.754 28.430 29.700 -0.859 0.000 0.736 177 E HN 0.308 nan 8.360 nan 0.000 0.468 178 L N -0.298 120.841 121.223 -0.140 0.000 2.693 178 L HA 0.133 4.473 4.340 0.000 0.000 0.235 178 L C 1.820 178.658 176.870 -0.054 0.000 1.127 178 L CA -0.167 54.677 54.840 0.007 0.000 0.914 178 L CB 0.141 42.149 42.059 -0.084 0.000 1.193 178 L HN 0.011 nan 8.230 nan 0.000 0.502 179 Q N 1.279 121.008 119.800 -0.119 0.000 2.112 179 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 179 Q C 1.806 177.715 176.000 -0.152 0.000 0.987 179 Q CA 1.897 57.633 55.803 -0.112 0.000 0.858 179 Q CB -0.073 28.603 28.738 -0.104 0.000 0.905 179 Q HN 0.460 nan 8.270 nan 0.000 0.420 180 Q N -1.546 118.082 119.800 -0.287 0.000 2.515 180 Q HA -0.053 4.287 4.340 0.000 0.000 0.212 180 Q C 0.120 175.828 176.000 -0.486 0.000 0.970 180 Q CA 0.675 56.240 55.803 -0.397 0.000 0.941 180 Q CB 0.105 28.543 28.738 -0.500 0.000 0.998 180 Q HN 0.474 nan 8.270 nan 0.000 0.518 181 Y N -1.685 118.586 120.300 -0.048 0.000 2.500 181 Y HA 0.256 4.806 4.550 0.000 0.000 0.246 181 Y C 0.425 176.304 175.900 -0.036 0.000 1.146 181 Y CA -0.914 57.164 58.100 -0.036 0.000 1.230 181 Y CB 0.538 38.976 38.460 -0.038 0.000 1.214 181 Y HN -0.176 nan 8.280 nan 0.000 0.526 182 V N 1.993 121.941 119.914 0.057 0.000 2.999 182 V HA -0.048 4.072 4.120 0.000 0.000 0.307 182 V C 0.644 176.764 176.094 0.043 0.000 1.084 182 V CA -0.318 62.003 62.300 0.035 0.000 1.155 182 V CB 1.121 32.947 31.823 0.005 0.000 0.975 182 V HN 0.207 nan 8.190 nan 0.000 0.490 183 K N 0.000 120.427 120.400 0.045 0.000 2.780 183 K HA 0.000 4.320 4.320 0.000 0.000 0.191 183 K CA 0.000 56.313 56.287 0.043 0.000 0.838 183 K CB 0.000 32.530 32.500 0.049 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543