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 1zk3_1_H DATA FIRST_RESID 1 DATA SEQUENCE SNRLDGKVAI ITGGTLGIGL AIATKFVEEG AKVMITDRHS DVGEKAAKSV DATA SEQUENCE GTPDQIQFFQ HDSSDEDGWT KLFDATEKAF GPVSTLVNNA GIAVNKSVEE DATA SEQUENCE TTTAEWRKLL AVNLDGVFFG TRLGIQRMKN KGLGASIINM SSIEGFVGDP DATA SEQUENCE SLGAYNASKG AVRIMSKSAA LDCALKDYDV RVNTVHPGYI KTPLVDDLPG DATA SEQUENCE AEEAMSQRTK TPMGHIGEPN DIAYICVYLA SNESKFATGS EFVVDGGYTA DATA SEQUENCE Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.213 58.200 0.021 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 N N 0.374 119.072 118.700 -0.004 0.000 2.714 2 N HA -0.168 4.572 4.740 0.000 0.000 0.250 2 N C 0.767 176.260 175.510 -0.029 0.000 1.117 2 N CA 1.052 54.090 53.050 -0.020 0.000 0.719 2 N CB -0.721 37.757 38.487 -0.015 0.000 1.081 2 N HN 0.736 nan 8.380 nan 0.000 0.557 3 R N 0.038 120.522 120.500 -0.026 0.000 2.280 3 R HA 0.107 4.448 4.340 0.000 0.000 0.207 3 R C 1.234 177.484 176.300 -0.083 0.000 1.043 3 R CA 0.718 56.797 56.100 -0.034 0.000 1.006 3 R CB 0.218 30.515 30.300 -0.005 0.000 0.885 3 R HN 0.261 nan 8.270 nan 0.000 0.467 4 L N 0.643 121.799 121.223 -0.113 0.000 3.218 4 L HA 0.181 4.522 4.340 0.000 0.000 0.279 4 L C -0.076 176.715 176.870 -0.131 0.000 1.287 4 L CA -0.426 54.309 54.840 -0.175 0.000 1.024 4 L CB 0.386 42.263 42.059 -0.304 0.000 1.409 4 L HN 0.072 nan 8.230 nan 0.000 0.580 5 D N 1.350 121.699 120.400 -0.087 0.000 2.531 5 D HA -0.009 4.631 4.640 0.000 0.000 0.239 5 D C 1.262 177.522 176.300 -0.067 0.000 1.144 5 D CA 1.718 55.678 54.000 -0.066 0.000 0.869 5 D CB 1.104 41.878 40.800 -0.044 0.000 1.160 5 D HN 0.490 nan 8.370 nan 0.000 0.484 6 G N 3.655 112.417 108.800 -0.063 0.000 2.212 6 G HA2 -0.256 3.705 3.960 0.000 0.000 0.266 6 G HA3 -0.256 3.705 3.960 0.000 0.000 0.266 6 G C 0.402 175.262 174.900 -0.066 0.000 0.978 6 G CA 0.267 45.335 45.100 -0.053 0.000 0.632 6 G HN 0.544 nan 8.290 nan 0.000 0.537 7 K N 0.273 120.614 120.400 -0.099 0.000 2.295 7 K HA 0.537 4.857 4.320 0.000 0.000 0.270 7 K C 0.078 176.607 176.600 -0.118 0.000 1.011 7 K CA -0.228 55.990 56.287 -0.114 0.000 0.953 7 K CB 1.955 34.348 32.500 -0.178 0.000 0.956 7 K HN 0.207 nan 8.250 nan 0.000 0.477 8 V N 1.889 121.751 119.914 -0.087 0.000 2.409 8 V HA 0.428 4.548 4.120 0.000 0.000 0.290 8 V C -0.315 175.745 176.094 -0.056 0.000 1.017 8 V CA -0.913 61.336 62.300 -0.084 0.000 0.841 8 V CB 1.381 33.197 31.823 -0.011 0.000 1.003 8 V HN 0.857 nan 8.190 nan 0.000 0.426 9 A N 5.981 128.775 122.820 -0.043 0.000 2.356 9 A HA 0.948 5.268 4.320 0.000 0.000 0.323 9 A C -0.843 176.751 177.584 0.017 0.000 1.119 9 A CA -0.642 51.421 52.037 0.043 0.000 0.790 9 A CB 1.242 20.384 19.000 0.236 0.000 1.273 9 A HN 0.736 nan 8.150 nan 0.000 0.452 10 I N 1.756 122.327 120.570 0.003 0.000 2.406 10 I HA 0.392 4.562 4.170 0.000 0.000 0.290 10 I C -1.041 175.092 176.117 0.027 0.000 0.999 10 I CA -0.238 61.035 61.300 -0.046 0.000 1.124 10 I CB 1.647 39.538 38.000 -0.182 0.000 1.289 10 I HN 0.473 nan 8.210 nan 0.000 0.441 11 I N 5.480 126.056 120.570 0.009 0.000 2.411 11 I HA 0.202 4.372 4.170 0.000 0.000 0.284 11 I C 0.302 176.437 176.117 0.030 0.000 1.012 11 I CA -0.551 60.752 61.300 0.005 0.000 1.119 11 I CB 1.957 39.911 38.000 -0.077 0.000 1.261 11 I HN 0.539 nan 8.210 nan 0.000 0.448 12 T N 1.572 116.167 114.554 0.068 0.000 2.884 12 T HA 0.434 4.784 4.350 0.000 0.000 0.298 12 T C 1.080 175.822 174.700 0.069 0.000 0.998 12 T CA 0.171 62.314 62.100 0.073 0.000 1.124 12 T CB 1.412 70.358 68.868 0.130 0.000 0.931 12 T HN 1.053 nan 8.240 nan 0.000 0.531 13 G N 1.759 110.606 108.800 0.078 0.000 2.295 13 G HA2 -0.111 3.849 3.960 0.000 0.000 0.287 13 G HA3 -0.111 3.849 3.960 0.000 0.000 0.287 13 G C 0.660 175.594 174.900 0.057 0.000 1.055 13 G CA -0.069 45.078 45.100 0.078 0.000 0.922 13 G HN 1.491 nan 8.290 nan 0.000 0.503 14 G N -0.757 108.084 108.800 0.068 0.000 3.371 14 G HA2 0.386 4.346 3.960 0.000 0.000 0.248 14 G HA3 0.386 4.346 3.960 0.000 0.000 0.248 14 G C 1.286 176.211 174.900 0.042 0.000 1.161 14 G CA 1.348 46.466 45.100 0.030 0.000 0.796 14 G HN 1.215 nan 8.290 nan 0.000 0.539 15 T N -1.959 112.632 114.554 0.062 0.000 3.060 15 T HA 0.475 4.825 4.350 0.000 0.000 0.249 15 T C 0.564 175.257 174.700 -0.011 0.000 1.079 15 T CA 0.016 62.129 62.100 0.023 0.000 1.013 15 T CB 0.158 69.031 68.868 0.007 0.000 0.975 15 T HN 0.074 nan 8.240 nan 0.000 0.518 16 L N -0.776 120.445 121.223 -0.004 0.000 2.479 16 L HA 0.635 4.975 4.340 0.000 0.000 0.255 16 L C 1.339 178.199 176.870 -0.017 0.000 1.026 16 L CA -0.773 54.057 54.840 -0.017 0.000 0.842 16 L CB 1.358 43.407 42.059 -0.017 0.000 1.444 16 L HN 0.271 nan 8.230 nan 0.000 0.409 17 G N 0.807 109.594 108.800 -0.021 0.000 2.684 17 G HA2 -0.361 3.599 3.960 0.000 0.000 0.342 17 G HA3 -0.361 3.599 3.960 0.000 0.000 0.342 17 G C 0.960 175.843 174.900 -0.029 0.000 1.316 17 G CA 0.995 46.084 45.100 -0.019 0.000 0.994 17 G HN 0.652 nan 8.290 nan 0.000 0.541 18 I N 1.468 122.026 120.570 -0.021 0.000 2.118 18 I HA -0.186 3.984 4.170 0.000 0.000 0.241 18 I C 3.172 179.249 176.117 -0.068 0.000 1.070 18 I CA 2.069 63.348 61.300 -0.036 0.000 1.327 18 I CB -0.893 37.100 38.000 -0.012 0.000 1.034 18 I HN 0.609 nan 8.210 nan 0.000 0.405 19 G N 0.850 109.619 108.800 -0.051 0.000 2.440 19 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 19 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 19 G C 1.639 176.483 174.900 -0.094 0.000 1.154 19 G CA 0.748 45.805 45.100 -0.072 0.000 0.767 19 G HN 0.277 nan 8.290 nan 0.000 0.552 20 L N 1.227 122.412 121.223 -0.063 0.000 2.093 20 L HA 0.230 4.570 4.340 0.000 0.000 0.208 20 L C 3.003 179.819 176.870 -0.090 0.000 1.085 20 L CA 1.927 56.730 54.840 -0.062 0.000 0.755 20 L CB -0.634 41.400 42.059 -0.042 0.000 0.904 20 L HN 0.230 nan 8.230 nan 0.000 0.435 21 A N -0.197 122.561 122.820 -0.103 0.000 1.873 21 A HA -0.156 4.165 4.320 0.000 0.000 0.215 21 A C 2.247 179.720 177.584 -0.185 0.000 1.186 21 A CA 1.957 53.916 52.037 -0.130 0.000 0.616 21 A CB -0.799 18.125 19.000 -0.127 0.000 0.823 21 A HN 0.479 nan 8.150 nan 0.000 0.442 22 I N -0.119 120.304 120.570 -0.244 0.000 2.163 22 I HA -0.306 3.864 4.170 0.000 0.000 0.243 22 I C 2.988 178.794 176.117 -0.518 0.000 1.085 22 I CA 1.148 62.184 61.300 -0.440 0.000 1.347 22 I CB -0.446 37.227 38.000 -0.545 0.000 1.044 22 I HN 0.362 nan 8.210 nan 0.000 0.408 23 A N 0.486 123.104 122.820 -0.336 0.000 1.908 23 A HA -0.213 4.107 4.320 0.000 0.000 0.218 23 A C 2.397 179.945 177.584 -0.060 0.000 1.181 23 A CA 2.536 54.461 52.037 -0.186 0.000 0.627 23 A CB -1.130 17.813 19.000 -0.095 0.000 0.818 23 A HN 0.399 nan 8.150 nan 0.000 0.445 24 T N 0.148 114.663 114.554 -0.065 0.000 2.674 24 T HA -0.125 4.225 4.350 0.000 0.000 0.265 24 T C 1.977 176.686 174.700 0.015 0.000 1.039 24 T CA 1.577 63.663 62.100 -0.024 0.000 1.150 24 T CB -0.160 68.683 68.868 -0.042 0.000 0.864 24 T HN 0.343 nan 8.240 nan 0.000 0.427 25 K N 0.724 121.126 120.400 0.004 0.000 2.097 25 K HA 0.076 4.396 4.320 0.000 0.000 0.205 25 K C 2.039 178.779 176.600 0.233 0.000 1.050 25 K CA 1.073 57.408 56.287 0.080 0.000 0.938 25 K CB -0.787 31.722 32.500 0.014 0.000 0.718 25 K HN 0.456 nan 8.250 nan 0.000 0.442 26 F N 0.815 120.741 119.950 -0.040 0.000 2.069 26 F HA -0.249 4.279 4.527 0.001 0.000 0.298 26 F C 2.480 178.249 175.800 -0.051 0.000 1.113 26 F CA 0.560 58.535 58.000 -0.042 0.000 1.214 26 F CB -0.306 38.661 39.000 -0.054 0.000 0.978 26 F HN -0.242 nan 8.300 nan 0.000 0.474 27 V N 0.123 120.126 119.914 0.149 0.000 2.332 27 V HA -0.329 3.791 4.120 0.000 0.000 0.248 27 V C 2.131 178.243 176.094 0.030 0.000 1.055 27 V CA 2.186 64.511 62.300 0.042 0.000 1.038 27 V CB -0.619 31.216 31.823 0.021 0.000 0.651 27 V HN 0.367 nan 8.190 nan 0.000 0.450 28 E N -0.175 120.056 120.200 0.052 0.000 2.153 28 E HA -0.220 4.130 4.350 0.000 0.000 0.194 28 E C 1.667 178.290 176.600 0.038 0.000 0.988 28 E CA 0.998 57.425 56.400 0.045 0.000 0.811 28 E CB 0.077 29.814 29.700 0.061 0.000 0.746 28 E HN 0.523 nan 8.360 nan 0.000 0.466 29 E N -0.872 119.350 120.200 0.037 0.000 2.437 29 E HA 0.074 4.424 4.350 0.000 0.000 0.189 29 E C 0.790 177.368 176.600 -0.036 0.000 1.054 29 E CA 0.594 56.996 56.400 0.003 0.000 0.874 29 E CB 0.832 30.527 29.700 -0.010 0.000 1.011 29 E HN 0.437 nan 8.360 nan 0.000 0.474 30 G N 0.808 109.589 108.800 -0.032 0.000 2.157 30 G HA2 -0.267 3.694 3.960 0.000 0.000 0.239 30 G HA3 -0.267 3.694 3.960 0.000 0.000 0.239 30 G C 0.456 175.304 174.900 -0.086 0.000 0.982 30 G CA 0.138 45.207 45.100 -0.051 0.000 0.650 30 G HN 0.488 nan 8.290 nan 0.000 0.527 31 A N 0.146 122.905 122.820 -0.103 0.000 2.304 31 A HA 0.712 5.032 4.320 0.000 0.000 0.301 31 A C 0.453 177.927 177.584 -0.183 0.000 1.132 31 A CA -0.364 51.586 52.037 -0.146 0.000 0.819 31 A CB 0.701 19.590 19.000 -0.185 0.000 1.094 31 A HN 0.162 nan 8.150 nan 0.000 0.492 32 K N 1.026 121.245 120.400 -0.301 0.000 2.205 32 K HA 0.508 4.828 4.320 0.000 0.000 0.279 32 K C -0.778 175.487 176.600 -0.558 0.000 1.027 32 K CA -0.171 55.726 56.287 -0.649 0.000 0.932 32 K CB 1.395 33.314 32.500 -0.968 0.000 1.032 32 K HN 0.374 nan 8.250 nan 0.000 0.466 33 V N 3.153 122.743 119.914 -0.539 0.000 2.735 33 V HA 0.433 4.553 4.120 0.000 0.000 0.310 33 V C -0.753 175.341 176.094 0.000 0.000 1.061 33 V CA -1.010 61.185 62.300 -0.176 0.000 0.913 33 V CB 1.899 33.707 31.823 -0.025 0.000 1.005 33 V HN 0.718 nan 8.190 nan 0.000 0.428 34 M N 6.368 126.016 119.600 0.080 0.000 2.093 34 M HA 0.624 5.104 4.480 0.000 0.000 0.297 34 M C -0.942 175.396 176.300 0.064 0.000 0.938 34 M CA -0.368 55.013 55.300 0.135 0.000 0.920 34 M CB 1.151 33.803 32.600 0.088 0.000 1.517 34 M HN 0.650 nan 8.290 nan 0.000 0.427 35 I N 1.876 122.517 120.570 0.119 0.000 2.437 35 I HA 0.874 5.044 4.170 0.000 0.000 0.298 35 I C -0.286 175.929 176.117 0.164 0.000 0.984 35 I CA -0.497 60.882 61.300 0.132 0.000 1.214 35 I CB 1.818 39.920 38.000 0.170 0.000 1.365 35 I HN 0.724 nan 8.210 nan 0.000 0.469 36 T N 0.735 115.364 114.554 0.124 0.000 2.930 36 T HA 0.740 5.091 4.350 0.000 0.000 0.290 36 T C -0.848 174.006 174.700 0.256 0.000 1.052 36 T CA -0.468 61.685 62.100 0.087 0.000 1.017 36 T CB 2.378 71.264 68.868 0.029 0.000 1.137 36 T HN 0.849 nan 8.240 nan 0.000 0.511 37 D N -1.618 118.966 120.400 0.306 0.000 2.764 37 D HA 0.300 4.940 4.640 0.000 0.000 0.293 37 D C 0.197 176.595 176.300 0.163 0.000 1.287 37 D CA -0.758 53.410 54.000 0.279 0.000 0.768 37 D CB 1.408 42.431 40.800 0.373 0.000 1.288 37 D HN 0.546 nan 8.370 nan 0.000 0.426 38 R N -0.563 119.930 120.500 -0.012 0.000 2.280 38 R HA 0.183 4.523 4.340 0.000 0.000 0.195 38 R C -0.136 175.924 176.300 -0.401 0.000 0.935 38 R CA 0.182 56.121 56.100 -0.269 0.000 1.033 38 R CB 0.071 30.104 30.300 -0.445 0.000 0.964 38 R HN 0.288 nan 8.270 nan 0.000 0.489 39 H N -0.982 118.139 119.070 0.085 0.000 2.587 39 H HA 0.280 4.836 4.556 0.000 0.000 0.325 39 H C 0.407 175.721 175.328 -0.024 0.000 1.012 39 H CA -0.540 55.522 56.048 0.023 0.000 1.213 39 H CB 1.993 31.740 29.762 -0.026 0.000 1.431 39 H HN -0.162 nan 8.280 nan 0.000 0.492 40 S N 2.179 117.934 115.700 0.091 0.000 2.382 40 S HA -0.211 4.259 4.470 0.000 0.000 0.228 40 S C 1.295 175.792 174.600 -0.171 0.000 1.027 40 S CA 1.769 59.974 58.200 0.009 0.000 0.991 40 S CB -0.128 63.122 63.200 0.083 0.000 0.823 40 S HN 0.845 nan 8.310 nan 0.000 0.469 41 D N 1.927 122.277 120.400 -0.083 0.000 2.088 41 D HA -0.135 4.505 4.640 0.000 0.000 0.191 41 D C 1.782 177.977 176.300 -0.175 0.000 0.992 41 D CA 1.324 55.263 54.000 -0.102 0.000 0.831 41 D CB -0.930 39.837 40.800 -0.055 0.000 0.973 41 D HN 0.275 nan 8.370 nan 0.000 0.447 42 V N 0.865 120.678 119.914 -0.169 0.000 2.332 42 V HA -0.141 3.979 4.120 0.000 0.000 0.248 42 V C 2.621 178.518 176.094 -0.329 0.000 1.055 42 V CA 2.075 64.260 62.300 -0.192 0.000 1.038 42 V CB -1.400 30.338 31.823 -0.142 0.000 0.651 42 V HN 0.470 nan 8.190 nan 0.000 0.450 43 G N 0.010 108.432 108.800 -0.631 0.000 2.480 43 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 43 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 43 G C 1.459 175.782 174.900 -0.962 0.000 1.200 43 G CA 0.867 45.157 45.100 -1.349 0.000 0.782 43 G HN 0.495 nan 8.290 nan 0.000 0.554 44 E N 0.444 120.204 120.200 -0.734 0.000 2.110 44 E HA -0.118 4.232 4.350 0.000 0.000 0.193 44 E C 2.292 178.808 176.600 -0.139 0.000 0.988 44 E CA 0.974 57.233 56.400 -0.236 0.000 0.804 44 E CB -0.257 29.380 29.700 -0.105 0.000 0.745 44 E HN 0.580 nan 8.360 nan 0.000 0.458 45 K N 0.767 121.067 120.400 -0.167 0.000 2.097 45 K HA -0.083 4.238 4.320 0.000 0.000 0.206 45 K C 2.068 178.619 176.600 -0.082 0.000 1.049 45 K CA 1.152 57.377 56.287 -0.102 0.000 0.933 45 K CB -0.018 32.420 32.500 -0.103 0.000 0.717 45 K HN 0.055 nan 8.250 nan 0.000 0.442 46 A N 1.083 123.836 122.820 -0.111 0.000 1.873 46 A HA -0.046 4.275 4.320 0.000 0.000 0.215 46 A C 2.346 179.919 177.584 -0.018 0.000 1.186 46 A CA 1.687 53.684 52.037 -0.066 0.000 0.616 46 A CB -0.821 18.132 19.000 -0.078 0.000 0.823 46 A HN 0.464 nan 8.150 nan 0.000 0.442 47 A N -0.226 122.599 122.820 0.008 0.000 1.877 47 A HA -0.189 4.131 4.320 0.000 0.000 0.216 47 A C 2.144 179.756 177.584 0.047 0.000 1.186 47 A CA 2.054 54.131 52.037 0.066 0.000 0.620 47 A CB -0.474 18.610 19.000 0.141 0.000 0.822 47 A HN 0.530 nan 8.150 nan 0.000 0.443 48 K N 0.308 120.725 120.400 0.029 0.000 2.211 48 K HA -0.121 4.199 4.320 0.000 0.000 0.203 48 K C 2.118 178.726 176.600 0.012 0.000 1.050 48 K CA 1.513 57.814 56.287 0.024 0.000 0.945 48 K CB -0.146 32.362 32.500 0.013 0.000 0.732 48 K HN 0.631 nan 8.250 nan 0.000 0.451 49 S N -0.702 114.998 115.700 0.001 0.000 2.453 49 S HA -0.045 4.425 4.470 0.000 0.000 0.231 49 S C 1.762 176.363 174.600 0.002 0.000 1.005 49 S CA 0.786 58.984 58.200 -0.004 0.000 0.949 49 S CB 0.122 63.313 63.200 -0.015 0.000 0.774 49 S HN 0.085 nan 8.310 nan 0.000 0.510 50 V N 0.731 120.651 119.914 0.009 0.000 2.575 50 V HA 0.454 4.574 4.120 0.000 0.000 0.242 50 V C 1.458 177.563 176.094 0.018 0.000 1.045 50 V CA 1.089 63.396 62.300 0.011 0.000 1.065 50 V CB -0.343 31.487 31.823 0.013 0.000 0.717 50 V HN 0.773 nan 8.190 nan 0.000 0.467 51 G N -0.516 108.300 108.800 0.027 0.000 2.490 51 G HA2 0.448 4.408 3.960 0.000 0.000 0.308 51 G HA3 0.448 4.408 3.960 0.000 0.000 0.308 51 G C -0.631 174.296 174.900 0.044 0.000 1.286 51 G CA 0.176 45.295 45.100 0.031 0.000 0.825 51 G HN 0.181 nan 8.290 nan 0.000 0.479 52 T N -0.994 113.590 114.554 0.049 0.000 2.874 52 T HA 0.536 4.887 4.350 0.000 0.000 0.281 52 T C -1.766 172.993 174.700 0.098 0.000 0.994 52 T CA -1.247 60.890 62.100 0.062 0.000 1.015 52 T CB 1.992 70.891 68.868 0.052 0.000 1.028 52 T HN 0.126 nan 8.240 nan 0.000 0.523 53 P HA -0.142 nan 4.420 nan 0.000 0.218 53 P C 1.269 178.707 177.300 0.229 0.000 1.146 53 P CA 1.114 64.300 63.100 0.144 0.000 0.813 53 P CB -0.056 31.696 31.700 0.087 0.000 0.778 54 D N -0.610 119.900 120.400 0.184 0.000 2.348 54 D HA -0.161 4.479 4.640 0.000 0.000 0.216 54 D C 1.506 177.953 176.300 0.246 0.000 0.970 54 D CA 0.878 55.018 54.000 0.233 0.000 0.889 54 D CB -0.297 40.578 40.800 0.125 0.000 0.912 54 D HN 0.414 nan 8.370 nan 0.000 0.524 55 Q N -0.033 119.850 119.800 0.139 0.000 2.422 55 Q HA 0.311 4.652 4.340 0.000 0.000 0.255 55 Q C 0.889 176.810 176.000 -0.132 0.000 0.864 55 Q CA -0.133 55.644 55.803 -0.042 0.000 0.968 55 Q CB 1.269 29.994 28.738 -0.022 0.000 1.130 55 Q HN 0.258 nan 8.270 nan 0.000 0.556 56 I N 0.560 121.179 120.570 0.083 0.000 2.775 56 I HA 0.343 4.513 4.170 0.000 0.000 0.295 56 I C -2.001 174.284 176.117 0.280 0.000 1.287 56 I CA -0.595 60.781 61.300 0.127 0.000 1.029 56 I CB 2.560 40.596 38.000 0.061 0.000 1.282 56 I HN 0.118 nan 8.210 nan 0.000 0.426 57 Q N 4.486 124.490 119.800 0.340 0.000 2.553 57 Q HA 0.476 4.816 4.340 0.000 0.000 0.293 57 Q C -1.886 174.285 176.000 0.285 0.000 1.038 57 Q CA -0.682 55.292 55.803 0.285 0.000 0.777 57 Q CB 3.357 32.235 28.738 0.234 0.000 1.487 57 Q HN 0.553 nan 8.270 nan 0.000 0.426 58 F N 0.996 121.016 119.950 0.116 0.000 2.492 58 F HA 0.716 5.243 4.527 0.000 0.000 0.327 58 F C -1.746 174.152 175.800 0.164 0.000 1.079 58 F CA -1.049 57.017 58.000 0.109 0.000 0.967 58 F CB 1.095 40.130 39.000 0.059 0.000 1.169 58 F HN 0.466 nan 8.300 nan 0.000 0.472 59 F N 5.571 124.758 119.950 -1.271 0.000 2.671 59 F HA 0.307 4.834 4.527 0.001 0.000 0.332 59 F C -0.661 174.407 175.800 -1.220 0.000 1.189 59 F CA -0.542 56.874 58.000 -0.974 0.000 0.988 59 F CB 1.208 39.920 39.000 -0.480 0.000 1.258 59 F HN 0.601 nan 8.300 nan 0.000 0.471 60 Q N 6.692 125.695 119.800 -1.329 0.000 2.271 60 Q HA 0.148 4.488 4.340 0.000 0.000 0.273 60 Q C -1.270 174.481 176.000 -0.414 0.000 1.051 60 Q CA 0.435 55.858 55.803 -0.632 0.000 0.901 60 Q CB 0.331 28.905 28.738 -0.274 0.000 1.174 60 Q HN 0.835 nan 8.270 nan 0.000 0.385 61 H N 2.999 121.911 119.070 -0.263 0.000 3.121 61 H HA 0.116 4.672 4.556 0.001 0.000 0.337 61 H C -2.002 173.242 175.328 -0.139 0.000 1.198 61 H CA -0.751 55.194 56.048 -0.173 0.000 1.274 61 H CB 1.846 31.558 29.762 -0.084 0.000 1.954 61 H HN 0.720 nan 8.280 nan 0.000 0.531 62 D N 2.523 122.459 120.400 -0.772 0.000 2.329 62 D HA 0.058 4.698 4.640 0.000 0.000 0.232 62 D C 1.171 176.956 176.300 -0.858 0.000 1.088 62 D CA 0.124 53.786 54.000 -0.562 0.000 0.835 62 D CB 1.618 42.251 40.800 -0.279 0.000 1.078 62 D HN 0.643 nan 8.370 nan 0.000 0.495 63 S N 2.035 117.473 115.700 -0.438 0.000 2.440 63 S HA -0.232 4.238 4.470 0.000 0.000 0.240 63 S C 1.708 176.507 174.600 0.331 0.000 1.014 63 S CA 1.491 59.671 58.200 -0.033 0.000 0.980 63 S CB -0.315 63.011 63.200 0.210 0.000 0.775 63 S HN 0.427 nan 8.310 nan 0.000 0.499 64 S N 0.585 116.376 115.700 0.152 0.000 2.561 64 S HA 0.048 4.518 4.470 0.000 0.000 0.225 64 S C 0.374 175.208 174.600 0.389 0.000 0.977 64 S CA 0.333 58.702 58.200 0.281 0.000 0.926 64 S CB -0.571 62.709 63.200 0.134 0.000 0.769 64 S HN 0.520 nan 8.310 nan 0.000 0.533 65 D N 2.169 122.692 120.400 0.205 0.000 2.422 65 D HA 0.182 4.822 4.640 0.000 0.000 0.227 65 D C 0.929 177.436 176.300 0.345 0.000 1.190 65 D CA -0.206 53.906 54.000 0.188 0.000 0.905 65 D CB 0.734 41.551 40.800 0.028 0.000 1.034 65 D HN 0.418 nan 8.370 nan 0.000 0.507 66 E N 2.712 122.980 120.200 0.113 0.000 2.033 66 E HA -0.248 4.102 4.350 0.000 0.000 0.199 66 E C 0.705 177.298 176.600 -0.012 0.000 1.011 66 E CA 1.450 57.667 56.400 -0.303 0.000 0.815 66 E CB 0.232 29.387 29.700 -0.909 0.000 0.755 66 E HN 0.512 nan 8.360 nan 0.000 0.451 67 D N -0.443 119.954 120.400 -0.006 0.000 2.149 67 D HA -0.138 4.502 4.640 0.000 0.000 0.198 67 D C 1.868 178.226 176.300 0.096 0.000 0.990 67 D CA 1.303 55.318 54.000 0.026 0.000 0.839 67 D CB -0.654 40.155 40.800 0.016 0.000 0.948 67 D HN 0.411 nan 8.370 nan 0.000 0.460 68 G N -0.228 108.675 108.800 0.172 0.000 2.462 68 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 68 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 68 G C 1.470 176.309 174.900 -0.101 0.000 1.121 68 G CA 0.278 45.480 45.100 0.170 0.000 0.758 68 G HN 0.288 nan 8.290 nan 0.000 0.559 69 W N 1.053 122.342 121.300 -0.019 0.000 2.342 69 W HA -0.057 4.603 4.660 0.000 0.000 0.297 69 W C 2.994 179.474 176.519 -0.065 0.000 1.213 69 W CA 1.677 58.960 57.345 -0.103 0.000 1.251 69 W CB -0.310 29.167 29.460 0.028 0.000 1.136 69 W HN 0.077 nan 8.180 nan 0.000 0.526 70 T N 0.033 114.678 114.554 0.153 0.000 2.821 70 T HA -0.171 4.179 4.350 0.000 0.000 0.267 70 T C 1.565 176.278 174.700 0.022 0.000 1.046 70 T CA 1.473 63.610 62.100 0.062 0.000 1.139 70 T CB -0.205 68.665 68.868 0.002 0.000 0.871 70 T HN 0.142 nan 8.240 nan 0.000 0.454 71 K N 0.641 121.032 120.400 -0.015 0.000 2.097 71 K HA 0.022 4.342 4.320 0.000 0.000 0.205 71 K C 2.174 178.562 176.600 -0.353 0.000 1.050 71 K CA 0.712 56.970 56.287 -0.048 0.000 0.938 71 K CB -0.324 32.250 32.500 0.123 0.000 0.718 71 K HN 0.151 nan 8.250 nan 0.000 0.442 72 L N 0.520 121.424 121.223 -0.532 0.000 2.017 72 L HA -0.113 4.227 4.340 0.000 0.000 0.208 72 L C 1.895 178.402 176.870 -0.606 0.000 1.073 72 L CA 1.693 55.915 54.840 -1.030 0.000 0.745 72 L CB -0.518 41.031 42.059 -0.849 0.000 0.894 72 L HN -0.007 nan 8.230 nan 0.000 0.432 73 F N 0.326 120.086 119.950 -0.317 0.000 2.146 73 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 73 F C 2.336 178.025 175.800 -0.185 0.000 1.096 73 F CA 1.737 59.633 58.000 -0.173 0.000 1.275 73 F CB -0.536 38.424 39.000 -0.066 0.000 1.008 73 F HN 0.192 nan 8.300 nan 0.000 0.480 74 D N -0.046 120.342 120.400 -0.020 0.000 2.117 74 D HA -0.164 4.476 4.640 0.000 0.000 0.197 74 D C 2.336 178.552 176.300 -0.140 0.000 0.987 74 D CA 1.473 55.437 54.000 -0.059 0.000 0.829 74 D CB -0.631 40.140 40.800 -0.048 0.000 0.961 74 D HN 0.260 nan 8.370 nan 0.000 0.460 75 A N 0.394 123.055 122.820 -0.265 0.000 1.898 75 A HA -0.136 4.184 4.320 0.000 0.000 0.216 75 A C 2.381 179.793 177.584 -0.287 0.000 1.181 75 A CA 2.001 53.872 52.037 -0.277 0.000 0.620 75 A CB -0.845 17.910 19.000 -0.408 0.000 0.819 75 A HN 0.206 nan 8.150 nan 0.000 0.442 76 T N -0.479 113.879 114.554 -0.326 0.000 2.708 76 T HA -0.155 4.195 4.350 0.000 0.000 0.266 76 T C 1.878 176.505 174.700 -0.122 0.000 1.037 76 T CA 1.577 63.550 62.100 -0.211 0.000 1.146 76 T CB -0.246 68.483 68.868 -0.233 0.000 0.865 76 T HN 0.714 nan 8.240 nan 0.000 0.435 77 E N 1.032 121.172 120.200 -0.099 0.000 2.110 77 E HA -0.178 4.173 4.350 0.000 0.000 0.193 77 E C 2.247 178.810 176.600 -0.061 0.000 0.988 77 E CA 1.067 57.447 56.400 -0.033 0.000 0.804 77 E CB -0.063 29.640 29.700 0.005 0.000 0.745 77 E HN 0.386 nan 8.360 nan 0.000 0.458 78 K N -0.216 120.121 120.400 -0.105 0.000 2.148 78 K HA -0.116 4.204 4.320 0.000 0.000 0.204 78 K C 1.848 178.346 176.600 -0.169 0.000 1.050 78 K CA 1.105 57.326 56.287 -0.110 0.000 0.942 78 K CB -0.058 32.379 32.500 -0.106 0.000 0.724 78 K HN 0.174 nan 8.250 nan 0.000 0.446 79 A N -0.181 122.456 122.820 -0.304 0.000 1.911 79 A HA 0.077 4.397 4.320 0.000 0.000 0.212 79 A C 1.377 178.639 177.584 -0.537 0.000 1.189 79 A CA 0.698 52.401 52.037 -0.556 0.000 0.639 79 A CB -0.134 18.275 19.000 -0.984 0.000 0.839 79 A HN 0.347 nan 8.150 nan 0.000 0.449 80 F N -1.408 118.518 119.950 -0.039 0.000 2.767 80 F HA 0.464 4.991 4.527 -0.000 0.000 0.323 80 F C 1.237 177.019 175.800 -0.031 0.000 1.091 80 F CA 0.337 58.317 58.000 -0.032 0.000 1.192 80 F CB 0.760 39.738 39.000 -0.037 0.000 1.056 80 F HN 0.487 nan 8.300 nan 0.000 0.571 81 G N 0.772 109.638 108.800 0.108 0.000 2.566 81 G HA2 -0.112 3.848 3.960 0.000 0.000 0.599 81 G HA3 -0.112 3.848 3.960 0.000 0.000 0.599 81 G C -3.042 171.893 174.900 0.058 0.000 1.292 81 G CA -1.564 43.575 45.100 0.064 0.000 0.922 81 G HN -0.165 nan 8.290 nan 0.000 0.514 82 P HA 0.291 nan 4.420 nan 0.000 0.260 82 P C 0.536 177.866 177.300 0.049 0.000 1.172 82 P CA -0.228 62.900 63.100 0.047 0.000 0.760 82 P CB 0.606 32.326 31.700 0.034 0.000 0.773 83 V N 3.505 123.456 119.914 0.062 0.000 2.655 83 V HA 0.044 4.164 4.120 0.000 0.000 0.300 83 V C 1.469 177.600 176.094 0.061 0.000 1.044 83 V CA 1.229 63.545 62.300 0.027 0.000 1.095 83 V CB 0.749 32.532 31.823 -0.067 0.000 0.952 83 V HN 0.751 nan 8.190 nan 0.000 0.485 84 S N 1.705 117.420 115.700 0.025 0.000 2.559 84 S HA 0.192 4.662 4.470 0.000 0.000 0.226 84 S C 0.501 175.115 174.600 0.024 0.000 1.030 84 S CA -0.078 58.135 58.200 0.022 0.000 0.956 84 S CB 0.592 63.785 63.200 -0.011 0.000 0.900 84 S HN 0.681 nan 8.310 nan 0.000 0.510 85 T N 2.606 117.176 114.554 0.026 0.000 2.916 85 T HA 0.679 5.029 4.350 0.000 0.000 0.298 85 T C -1.828 172.928 174.700 0.093 0.000 1.031 85 T CA -0.471 61.659 62.100 0.050 0.000 0.993 85 T CB 1.944 70.822 68.868 0.016 0.000 1.045 85 T HN 0.248 nan 8.240 nan 0.000 0.454 86 L N 3.486 124.787 121.223 0.130 0.000 2.409 86 L HA 0.774 5.114 4.340 0.000 0.000 0.272 86 L C -1.475 175.492 176.870 0.162 0.000 0.980 86 L CA -0.631 54.305 54.840 0.160 0.000 0.826 86 L CB 1.778 43.973 42.059 0.225 0.000 1.268 86 L HN 0.506 nan 8.230 nan 0.000 0.407 87 V N 5.143 125.151 119.914 0.157 0.000 2.326 87 V HA 0.437 4.557 4.120 0.000 0.000 0.281 87 V C -0.111 176.065 176.094 0.136 0.000 1.015 87 V CA -0.664 61.707 62.300 0.120 0.000 0.823 87 V CB 1.134 32.987 31.823 0.049 0.000 1.009 87 V HN 0.709 nan 8.190 nan 0.000 0.436 88 N N 4.655 123.442 118.700 0.144 0.000 2.605 88 N HA 0.091 4.831 4.740 0.000 0.000 0.258 88 N C 0.895 176.468 175.510 0.106 0.000 1.156 88 N CA 0.116 53.271 53.050 0.174 0.000 1.008 88 N CB 0.480 39.058 38.487 0.151 0.000 1.354 88 N HN 0.704 nan 8.380 nan 0.000 0.509 89 N N 0.974 119.731 118.700 0.094 0.000 2.368 89 N HA 0.002 4.742 4.740 0.000 0.000 0.178 89 N C 0.080 175.630 175.510 0.068 0.000 1.076 89 N CA -0.139 52.945 53.050 0.057 0.000 0.889 89 N CB 0.508 39.008 38.487 0.021 0.000 1.040 89 N HN 0.294 nan 8.380 nan 0.000 0.463 90 A N 0.585 123.459 122.820 0.091 0.000 2.520 90 A HA 0.516 4.836 4.320 0.000 0.000 0.245 90 A C 0.484 178.117 177.584 0.082 0.000 1.072 90 A CA 0.559 52.647 52.037 0.086 0.000 0.761 90 A CB -0.058 18.996 19.000 0.089 0.000 1.004 90 A HN 0.395 nan 8.150 nan 0.000 0.499 91 G N 0.948 109.797 108.800 0.082 0.000 2.601 91 G HA2 0.582 4.543 3.960 0.000 0.000 0.291 91 G HA3 0.582 4.543 3.960 0.000 0.000 0.291 91 G C -0.914 174.054 174.900 0.113 0.000 1.456 91 G CA -0.037 45.117 45.100 0.090 0.000 0.804 91 G HN 1.391 nan 8.290 nan 0.000 0.499 92 I N -2.126 118.524 120.570 0.133 0.000 3.145 92 I HA 0.976 5.146 4.170 0.000 0.000 0.313 92 I C -0.446 175.786 176.117 0.193 0.000 1.122 92 I CA -1.727 59.647 61.300 0.124 0.000 0.987 92 I CB 1.432 39.478 38.000 0.076 0.000 1.236 92 I HN 1.238 nan 8.210 nan 0.000 0.453 93 A N 2.587 125.459 122.820 0.086 0.000 2.454 93 A HA 0.840 5.160 4.320 0.000 0.000 0.302 93 A C -1.389 176.200 177.584 0.007 0.000 1.079 93 A CA -0.603 51.443 52.037 0.014 0.000 0.731 93 A CB 1.848 20.669 19.000 -0.298 0.000 1.299 93 A HN 0.604 nan 8.150 nan 0.000 0.413 94 V N 1.381 121.307 119.914 0.021 0.000 2.588 94 V HA 0.344 4.464 4.120 0.000 0.000 0.304 94 V C 0.119 176.222 176.094 0.015 0.000 1.042 94 V CA -0.636 61.683 62.300 0.033 0.000 0.877 94 V CB 1.826 33.694 31.823 0.076 0.000 0.996 94 V HN 0.961 nan 8.190 nan 0.000 0.425 95 N N 4.471 123.173 118.700 0.004 0.000 3.188 95 N HA 0.227 4.967 4.740 0.000 0.000 0.279 95 N C -0.666 174.861 175.510 0.028 0.000 1.213 95 N CA -0.302 52.749 53.050 0.001 0.000 1.138 95 N CB 0.070 38.548 38.487 -0.015 0.000 1.417 95 N HN 0.447 nan 8.380 nan 0.000 0.526 96 K N 0.742 121.174 120.400 0.052 0.000 2.469 96 K HA 0.220 4.541 4.320 0.000 0.000 0.254 96 K C -0.380 176.268 176.600 0.080 0.000 0.939 96 K CA -0.637 55.688 56.287 0.064 0.000 0.812 96 K CB 1.836 34.383 32.500 0.078 0.000 1.301 96 K HN 0.362 nan 8.250 nan 0.000 0.433 97 S N -0.372 115.368 115.700 0.067 0.000 2.614 97 S HA 0.175 4.646 4.470 0.000 0.000 0.265 97 S C 1.470 176.117 174.600 0.079 0.000 1.303 97 S CA -0.731 57.512 58.200 0.071 0.000 1.000 97 S CB 0.840 64.070 63.200 0.051 0.000 0.935 97 S HN 0.246 nan 8.310 nan 0.000 0.551 98 V N 1.254 121.215 119.914 0.078 0.000 2.332 98 V HA -0.193 3.928 4.120 0.000 0.000 0.248 98 V C 2.794 178.899 176.094 0.018 0.000 1.055 98 V CA 2.399 64.736 62.300 0.063 0.000 1.038 98 V CB -1.249 30.601 31.823 0.044 0.000 0.651 98 V HN 1.065 nan 8.190 nan 0.000 0.450 99 E N 0.338 120.546 120.200 0.014 0.000 2.118 99 E HA -0.256 4.094 4.350 0.000 0.000 0.195 99 E C 1.684 178.286 176.600 0.004 0.000 0.992 99 E CA 1.633 58.032 56.400 -0.000 0.000 0.804 99 E CB -0.027 29.676 29.700 0.005 0.000 0.741 99 E HN 0.752 nan 8.360 nan 0.000 0.458 100 E N 0.136 120.349 120.200 0.022 0.000 2.465 100 E HA 0.078 4.429 4.350 0.000 0.000 0.195 100 E C -0.537 176.087 176.600 0.041 0.000 1.028 100 E CA -0.131 56.284 56.400 0.026 0.000 0.899 100 E CB 0.901 30.618 29.700 0.028 0.000 1.032 100 E HN 0.011 nan 8.360 nan 0.000 0.468 101 T N 2.250 116.834 114.554 0.051 0.000 2.780 101 T HA 0.123 4.474 4.350 0.000 0.000 0.294 101 T C 0.447 175.188 174.700 0.070 0.000 0.949 101 T CA -0.336 61.819 62.100 0.091 0.000 1.074 101 T CB 1.086 70.052 68.868 0.162 0.000 0.910 101 T HN 0.164 nan 8.240 nan 0.000 0.501 102 T N 0.806 115.411 114.554 0.086 0.000 2.882 102 T HA 0.173 4.523 4.350 0.000 0.000 0.287 102 T C 1.599 176.368 174.700 0.115 0.000 1.014 102 T CA -0.673 61.469 62.100 0.070 0.000 1.049 102 T CB 0.807 69.713 68.868 0.063 0.000 1.001 102 T HN 0.418 nan 8.240 nan 0.000 0.525 103 T N 1.633 116.236 114.554 0.081 0.000 2.833 103 T HA -0.029 4.321 4.350 0.000 0.000 0.269 103 T C 2.339 177.152 174.700 0.189 0.000 1.054 103 T CA 1.308 63.481 62.100 0.123 0.000 1.135 103 T CB -0.717 68.184 68.868 0.056 0.000 0.869 103 T HN 0.812 nan 8.240 nan 0.000 0.466 104 A N 1.639 124.535 122.820 0.127 0.000 1.877 104 A HA -0.128 4.192 4.320 0.000 0.000 0.216 104 A C 2.213 179.871 177.584 0.124 0.000 1.186 104 A CA 1.587 53.691 52.037 0.110 0.000 0.620 104 A CB -0.529 18.516 19.000 0.075 0.000 0.822 104 A HN 0.540 nan 8.150 nan 0.000 0.443 105 E N -1.186 119.095 120.200 0.135 0.000 2.077 105 E HA -0.204 4.146 4.350 0.000 0.000 0.193 105 E C 1.869 178.567 176.600 0.163 0.000 0.989 105 E CA 1.099 57.578 56.400 0.130 0.000 0.800 105 E CB -0.286 29.492 29.700 0.130 0.000 0.746 105 E HN 0.848 nan 8.360 nan 0.000 0.452 106 W N 2.113 123.431 121.300 0.029 0.000 2.333 106 W HA -0.228 4.432 4.660 0.000 0.000 0.316 106 W C 1.830 178.363 176.519 0.023 0.000 1.215 106 W CA 1.534 58.895 57.345 0.026 0.000 1.278 106 W CB -0.186 29.286 29.460 0.019 0.000 1.154 106 W HN -0.013 nan 8.180 nan 0.000 0.486 107 R N 0.245 120.830 120.500 0.142 0.000 2.092 107 R HA -0.159 4.181 4.340 0.000 0.000 0.231 107 R C 2.371 178.651 176.300 -0.033 0.000 1.119 107 R CA 1.600 57.714 56.100 0.023 0.000 0.970 107 R CB -0.654 29.718 30.300 0.120 0.000 0.864 107 R HN 0.167 nan 8.270 nan 0.000 0.440 108 K N 1.344 121.750 120.400 0.010 0.000 2.026 108 K HA -0.137 4.183 4.320 0.000 0.000 0.208 108 K C 2.123 178.706 176.600 -0.028 0.000 1.048 108 K CA 1.123 57.414 56.287 0.007 0.000 0.929 108 K CB -0.098 32.421 32.500 0.033 0.000 0.713 108 K HN 0.133 nan 8.250 nan 0.000 0.439 109 L N 1.033 122.223 121.223 -0.056 0.000 2.093 109 L HA -0.108 4.232 4.340 0.000 0.000 0.208 109 L C 2.092 178.868 176.870 -0.156 0.000 1.085 109 L CA 0.974 55.770 54.840 -0.073 0.000 0.755 109 L CB -0.072 41.955 42.059 -0.053 0.000 0.904 109 L HN 0.232 nan 8.230 nan 0.000 0.435 110 L N -0.436 120.620 121.223 -0.278 0.000 2.141 110 L HA -0.131 4.209 4.340 0.000 0.000 0.209 110 L C 2.809 179.565 176.870 -0.191 0.000 1.094 110 L CA 0.828 55.478 54.840 -0.317 0.000 0.763 110 L CB -0.803 40.969 42.059 -0.480 0.000 0.908 110 L HN 0.354 nan 8.230 nan 0.000 0.437 111 A N -0.181 122.566 122.820 -0.122 0.000 1.908 111 A HA -0.153 4.167 4.320 0.000 0.000 0.218 111 A C 2.283 179.844 177.584 -0.038 0.000 1.181 111 A CA 2.008 54.011 52.037 -0.057 0.000 0.627 111 A CB -0.631 18.371 19.000 0.004 0.000 0.818 111 A HN 0.208 nan 8.150 nan 0.000 0.445 112 V N 0.169 120.067 119.914 -0.026 0.000 2.300 112 V HA -0.136 3.984 4.120 0.000 0.000 0.241 112 V C 2.139 178.228 176.094 -0.008 0.000 1.034 112 V CA 1.909 64.215 62.300 0.010 0.000 1.021 112 V CB -0.995 30.841 31.823 0.022 0.000 0.662 112 V HN 0.504 nan 8.190 nan 0.000 0.458 113 N N -0.025 118.643 118.700 -0.053 0.000 2.244 113 N HA -0.084 4.656 4.740 0.000 0.000 0.183 113 N C 1.331 176.770 175.510 -0.119 0.000 1.016 113 N CA 1.139 54.136 53.050 -0.088 0.000 0.866 113 N CB -0.112 38.287 38.487 -0.146 0.000 0.980 113 N HN 0.361 nan 8.380 nan 0.000 0.430 114 L N 0.098 121.230 121.223 -0.151 0.000 2.546 114 L HA 0.219 4.559 4.340 0.000 0.000 0.182 114 L C 1.054 177.816 176.870 -0.181 0.000 1.167 114 L CA 1.289 56.029 54.840 -0.167 0.000 0.845 114 L CB -0.817 41.113 42.059 -0.214 0.000 1.134 114 L HN -0.155 nan 8.230 nan 0.000 0.500 115 D N 0.204 120.451 120.400 -0.255 0.000 2.116 115 D HA -0.163 4.478 4.640 0.000 0.000 0.193 115 D C 2.031 177.937 176.300 -0.656 0.000 0.998 115 D CA 1.627 55.326 54.000 -0.501 0.000 0.836 115 D CB -0.655 39.851 40.800 -0.490 0.000 0.951 115 D HN 0.526 nan 8.370 nan 0.000 0.449 116 G N 0.518 109.180 108.800 -0.229 0.000 2.440 116 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 116 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 116 G C 1.840 176.801 174.900 0.102 0.000 1.154 116 G CA 0.941 46.111 45.100 0.117 0.000 0.767 116 G HN 0.278 nan 8.290 nan 0.000 0.552 117 V N 0.361 120.280 119.914 0.009 0.000 2.453 117 V HA -0.061 4.060 4.120 0.000 0.000 0.247 117 V C 2.287 178.334 176.094 -0.079 0.000 1.048 117 V CA 1.555 63.854 62.300 -0.002 0.000 1.049 117 V CB -0.585 31.236 31.823 -0.003 0.000 0.672 117 V HN 0.389 nan 8.190 nan 0.000 0.457 118 F N 0.874 120.670 119.950 -0.257 0.000 2.102 118 F HA -0.162 4.366 4.527 0.000 0.000 0.298 118 F C 2.103 177.776 175.800 -0.213 0.000 1.105 118 F CA 1.391 59.244 58.000 -0.246 0.000 1.239 118 F CB -0.691 38.126 39.000 -0.305 0.000 0.991 118 F HN 0.147 nan 8.300 nan 0.000 0.474 119 F N 0.428 120.046 119.950 -0.554 0.000 2.095 119 F HA -0.160 4.367 4.527 0.000 0.000 0.298 119 F C 2.712 177.756 175.800 -1.260 0.000 1.104 119 F CA 0.698 58.171 58.000 -0.879 0.000 1.232 119 F CB -1.163 37.483 39.000 -0.589 0.000 0.987 119 F HN 0.144 nan 8.300 nan 0.000 0.475 120 G N -0.533 107.451 108.800 -1.361 0.000 2.402 120 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 120 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 120 G C 1.587 176.103 174.900 -0.640 0.000 1.162 120 G CA 1.328 45.439 45.100 -1.647 0.000 0.777 120 G HN 0.230 nan 8.290 nan 0.000 0.539 121 T N 0.198 114.509 114.554 -0.406 0.000 2.708 121 T HA -0.091 4.259 4.350 0.000 0.000 0.266 121 T C 2.307 176.856 174.700 -0.252 0.000 1.037 121 T CA 1.303 63.276 62.100 -0.212 0.000 1.146 121 T CB -0.117 68.693 68.868 -0.098 0.000 0.865 121 T HN 0.310 nan 8.240 nan 0.000 0.435 122 R N 0.375 120.639 120.500 -0.394 0.000 2.070 122 R HA -0.074 4.266 4.340 0.000 0.000 0.233 122 R C 2.422 178.507 176.300 -0.359 0.000 1.137 122 R CA 1.372 57.245 56.100 -0.379 0.000 0.945 122 R CB -0.542 29.380 30.300 -0.630 0.000 0.845 122 R HN 0.282 nan 8.270 nan 0.000 0.430 123 L N 0.713 121.651 121.223 -0.474 0.000 2.093 123 L HA 0.034 4.374 4.340 0.000 0.000 0.208 123 L C 2.173 178.685 176.870 -0.596 0.000 1.085 123 L CA 2.250 56.770 54.840 -0.534 0.000 0.755 123 L CB -0.984 40.705 42.059 -0.616 0.000 0.904 123 L HN 0.340 nan 8.230 nan 0.000 0.435 124 G N -0.049 108.481 108.800 -0.450 0.000 2.446 124 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 124 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 124 G C 1.626 176.438 174.900 -0.146 0.000 1.168 124 G CA 1.335 46.319 45.100 -0.193 0.000 0.771 124 G HN 0.486 nan 8.290 nan 0.000 0.551 125 I N 0.381 120.865 120.570 -0.142 0.000 2.179 125 I HA -0.238 3.932 4.170 0.000 0.000 0.242 125 I C 3.071 179.069 176.117 -0.200 0.000 1.088 125 I CA 1.382 62.623 61.300 -0.097 0.000 1.357 125 I CB -0.404 37.586 38.000 -0.017 0.000 1.051 125 I HN 0.258 nan 8.210 nan 0.000 0.409 126 Q N 0.253 119.913 119.800 -0.233 0.000 2.096 126 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 126 Q C 2.361 178.214 176.000 -0.245 0.000 0.982 126 Q CA 1.206 56.857 55.803 -0.253 0.000 0.850 126 Q CB -0.154 28.443 28.738 -0.236 0.000 0.901 126 Q HN 0.423 nan 8.270 nan 0.000 0.422 127 R N 0.031 120.373 120.500 -0.263 0.000 2.100 127 R HA 0.108 4.448 4.340 0.000 0.000 0.220 127 R C 1.883 178.143 176.300 -0.067 0.000 1.091 127 R CA 0.922 56.915 56.100 -0.179 0.000 0.986 127 R CB -0.039 30.100 30.300 -0.269 0.000 0.888 127 R HN 0.375 nan 8.270 nan 0.000 0.444 128 M N 1.369 120.940 119.600 -0.048 0.000 2.502 128 M HA 0.067 4.547 4.480 0.000 0.000 0.243 128 M C 0.476 176.748 176.300 -0.048 0.000 1.130 128 M CA 0.185 55.487 55.300 0.003 0.000 1.055 128 M CB 0.184 32.824 32.600 0.067 0.000 1.457 128 M HN -0.074 nan 8.290 nan 0.000 0.488 129 K N 0.892 121.208 120.400 -0.141 0.000 2.202 129 K HA 0.197 4.517 4.320 0.000 0.000 0.264 129 K C -0.383 176.128 176.600 -0.148 0.000 1.010 129 K CA -0.204 55.964 56.287 -0.198 0.000 0.940 129 K CB 0.081 32.230 32.500 -0.584 0.000 0.983 129 K HN 0.205 nan 8.250 nan 0.000 0.475 130 N N 0.885 119.543 118.700 -0.071 0.000 2.716 130 N HA -0.203 4.537 4.740 0.000 0.000 0.250 130 N C -0.857 174.638 175.510 -0.025 0.000 1.033 130 N CA 0.764 53.797 53.050 -0.029 0.000 0.727 130 N CB -0.658 37.799 38.487 -0.050 0.000 0.950 130 N HN 0.638 nan 8.380 nan 0.000 0.541 131 K N -0.559 119.832 120.400 -0.015 0.000 2.533 131 K HA 0.198 4.518 4.320 0.000 0.000 0.202 131 K C 1.068 177.668 176.600 -0.001 0.000 1.096 131 K CA 0.332 56.613 56.287 -0.010 0.000 1.056 131 K CB 0.993 33.486 32.500 -0.012 0.000 0.890 131 K HN 0.325 nan 8.250 nan 0.000 0.552 132 G N 1.979 110.782 108.800 0.005 0.000 2.283 132 G HA2 -0.276 3.684 3.960 0.000 0.000 0.280 132 G HA3 -0.276 3.684 3.960 0.000 0.000 0.280 132 G C 0.525 175.426 174.900 0.002 0.000 1.029 132 G CA 0.408 45.512 45.100 0.007 0.000 0.840 132 G HN 0.291 nan 8.290 nan 0.000 0.505 133 L N -0.349 120.876 121.223 0.002 0.000 2.529 133 L HA 0.381 4.721 4.340 0.000 0.000 0.223 133 L C 2.080 178.944 176.870 -0.009 0.000 1.113 133 L CA 0.510 55.348 54.840 -0.003 0.000 0.861 133 L CB -0.050 42.011 42.059 0.003 0.000 1.012 133 L HN 0.905 nan 8.230 nan 0.000 0.461 134 G N 1.337 110.136 108.800 -0.002 0.000 2.298 134 G HA2 -0.225 3.735 3.960 0.000 0.000 0.287 134 G HA3 -0.225 3.735 3.960 0.000 0.000 0.287 134 G C 0.340 175.232 174.900 -0.013 0.000 1.075 134 G CA 0.053 45.147 45.100 -0.009 0.000 0.960 134 G HN 0.498 nan 8.290 nan 0.000 0.502 135 A N -0.307 122.516 122.820 0.005 0.000 2.498 135 A HA 0.705 5.025 4.320 0.000 0.000 0.239 135 A C 0.856 178.448 177.584 0.013 0.000 1.068 135 A CA 1.074 53.120 52.037 0.015 0.000 0.766 135 A CB 0.843 19.862 19.000 0.032 0.000 1.003 135 A HN 1.853 nan 8.150 nan 0.000 0.497 136 S N 1.607 117.316 115.700 0.014 0.000 2.619 136 S HA 0.597 5.067 4.470 0.000 0.000 0.280 136 S C -0.962 173.665 174.600 0.046 0.000 1.150 136 S CA -0.541 57.667 58.200 0.012 0.000 0.978 136 S CB 0.389 63.571 63.200 -0.031 0.000 1.041 136 S HN 0.548 nan 8.310 nan 0.000 0.485 137 I N 5.412 126.014 120.570 0.053 0.000 2.355 137 I HA 0.457 4.627 4.170 0.000 0.000 0.288 137 I C -0.684 175.474 176.117 0.069 0.000 0.999 137 I CA -0.578 60.766 61.300 0.072 0.000 1.163 137 I CB 1.479 39.517 38.000 0.063 0.000 1.316 137 I HN 0.557 nan 8.210 nan 0.000 0.454 138 I N 6.428 127.049 120.570 0.084 0.000 2.330 138 I HA 0.253 4.423 4.170 0.000 0.000 0.286 138 I C -0.449 175.709 176.117 0.068 0.000 1.025 138 I CA -0.517 60.830 61.300 0.078 0.000 1.197 138 I CB 0.648 38.704 38.000 0.093 0.000 1.358 138 I HN 0.482 nan 8.210 nan 0.000 0.467 139 N N 6.774 125.504 118.700 0.050 0.000 2.439 139 N HA 0.262 5.002 4.740 0.000 0.000 0.249 139 N C -0.395 175.104 175.510 -0.017 0.000 1.003 139 N CA -0.587 52.478 53.050 0.024 0.000 0.942 139 N CB 1.358 39.852 38.487 0.013 0.000 1.115 139 N HN 0.470 nan 8.380 nan 0.000 0.505 140 M N 1.916 121.509 119.600 -0.012 0.000 2.307 140 M HA 0.062 4.542 4.480 0.000 0.000 0.346 140 M C 0.783 177.023 176.300 -0.100 0.000 1.552 140 M CA 0.429 55.705 55.300 -0.040 0.000 1.116 140 M CB -0.060 32.540 32.600 -0.000 0.000 1.889 140 M HN 0.476 nan 8.290 nan 0.000 0.460 141 S N 2.667 118.242 115.700 -0.208 0.000 4.093 141 S HA 0.877 5.347 4.470 0.000 0.000 0.213 141 S C -0.404 174.124 174.600 -0.120 0.000 1.039 141 S CA 0.098 58.146 58.200 -0.254 0.000 1.687 141 S CB 0.671 63.542 63.200 -0.548 0.000 0.882 141 S HN 0.884 nan 8.310 nan 0.000 0.701 142 S N -1.513 114.183 115.700 -0.008 0.000 2.656 142 S HA 0.242 4.712 4.470 0.000 0.000 0.265 142 S C 0.591 175.392 174.600 0.335 0.000 1.110 142 S CA -0.037 58.258 58.200 0.159 0.000 0.821 142 S CB -0.298 63.013 63.200 0.185 0.000 1.099 142 S HN 0.829 nan 8.310 nan 0.000 0.471 143 I N 0.278 120.945 120.570 0.161 0.000 2.493 143 I HA 0.104 4.274 4.170 0.000 0.000 0.254 143 I C 1.554 177.769 176.117 0.164 0.000 1.160 143 I CA 1.049 62.404 61.300 0.091 0.000 1.445 143 I CB -0.416 37.411 38.000 -0.289 0.000 1.086 143 I HN 0.467 nan 8.210 nan 0.000 0.433 144 E N 1.965 122.260 120.200 0.159 0.000 2.515 144 E HA -0.040 4.310 4.350 0.000 0.000 0.201 144 E C 2.079 178.771 176.600 0.153 0.000 1.071 144 E CA 0.981 57.494 56.400 0.189 0.000 0.880 144 E CB -0.176 29.727 29.700 0.339 0.000 0.828 144 E HN 0.725 nan 8.360 nan 0.000 0.540 145 G N -1.167 107.754 108.800 0.203 0.000 2.744 145 G HA2 -0.028 3.932 3.960 0.000 0.000 0.211 145 G HA3 -0.028 3.932 3.960 0.000 0.000 0.211 145 G C 1.124 176.018 174.900 -0.011 0.000 1.146 145 G CA -0.197 44.971 45.100 0.113 0.000 0.787 145 G HN 0.132 nan 8.290 nan 0.000 0.534 146 F N 0.089 120.050 119.950 0.018 0.000 2.453 146 F HA 0.292 4.819 4.527 0.000 0.000 0.284 146 F C 1.059 176.869 175.800 0.017 0.000 1.065 146 F CA 0.156 58.140 58.000 -0.026 0.000 1.411 146 F CB 0.483 39.439 39.000 -0.073 0.000 1.131 146 F HN 0.015 nan 8.300 nan 0.000 0.582 147 V N -2.084 117.978 119.914 0.247 0.000 3.046 147 V HA 0.929 5.049 4.120 0.000 0.000 0.316 147 V C 0.108 176.299 176.094 0.161 0.000 1.104 147 V CA -0.914 61.497 62.300 0.186 0.000 1.006 147 V CB 0.894 32.847 31.823 0.216 0.000 1.058 147 V HN 0.085 nan 8.190 nan 0.000 0.440 148 G N 0.133 109.018 108.800 0.141 0.000 2.502 148 G HA2 0.562 4.522 3.960 0.000 0.000 0.305 148 G HA3 0.562 4.522 3.960 0.000 0.000 0.305 148 G C -1.365 173.629 174.900 0.156 0.000 1.190 148 G CA -0.226 44.956 45.100 0.137 0.000 0.933 148 G HN 0.942 nan 8.290 nan 0.000 0.503 149 D N 0.034 120.525 120.400 0.152 0.000 2.863 149 D HA 0.272 4.912 4.640 0.000 0.000 0.245 149 D C -1.548 174.825 176.300 0.122 0.000 1.211 149 D CA -1.594 52.497 54.000 0.152 0.000 0.888 149 D CB 2.851 43.751 40.800 0.166 0.000 1.483 149 D HN 0.095 nan 8.370 nan 0.000 0.533 150 P HA -0.099 nan 4.420 nan 0.000 0.218 150 P C 0.666 178.012 177.300 0.078 0.000 1.146 150 P CA 0.752 63.901 63.100 0.081 0.000 0.813 150 P CB 0.431 32.171 31.700 0.067 0.000 0.778 151 S N -0.900 114.847 115.700 0.079 0.000 2.574 151 S HA 0.314 4.784 4.470 0.000 0.000 0.242 151 S C 0.817 175.460 174.600 0.072 0.000 0.982 151 S CA -0.263 57.977 58.200 0.066 0.000 0.977 151 S CB -0.202 63.025 63.200 0.044 0.000 0.814 151 S HN 0.109 nan 8.310 nan 0.000 0.464 152 L N 0.629 121.916 121.223 0.106 0.000 3.186 152 L HA 0.339 4.680 4.340 0.000 0.000 0.317 152 L C 1.766 178.753 176.870 0.196 0.000 1.296 152 L CA -0.419 54.504 54.840 0.138 0.000 0.870 152 L CB 0.097 42.241 42.059 0.141 0.000 1.302 152 L HN 0.353 nan 8.230 nan 0.000 0.590 153 G N 0.924 109.830 108.800 0.177 0.000 2.672 153 G HA2 -0.373 3.587 3.960 0.000 0.000 0.218 153 G HA3 -0.373 3.587 3.960 0.000 0.000 0.218 153 G C 1.614 176.679 174.900 0.275 0.000 1.238 153 G CA 1.316 46.543 45.100 0.212 0.000 0.791 153 G HN 0.498 nan 8.290 nan 0.000 0.606 154 A N -0.476 122.527 122.820 0.305 0.000 1.908 154 A HA -0.064 4.256 4.320 0.000 0.000 0.218 154 A C 2.273 179.886 177.584 0.048 0.000 1.181 154 A CA 1.942 54.090 52.037 0.185 0.000 0.627 154 A CB -0.754 18.337 19.000 0.152 0.000 0.818 154 A HN 0.514 nan 8.150 nan 0.000 0.445 155 Y N 1.056 121.360 120.300 0.006 0.000 2.097 155 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 155 Y C 2.214 178.115 175.900 0.003 0.000 1.152 155 Y CA 2.220 60.315 58.100 -0.008 0.000 1.136 155 Y CB -0.685 37.789 38.460 0.023 0.000 0.975 155 Y HN 0.483 nan 8.280 nan 0.000 0.498 156 N N -0.360 118.442 118.700 0.170 0.000 2.061 156 N HA -0.271 4.469 4.740 0.000 0.000 0.193 156 N C 1.990 177.503 175.510 0.004 0.000 1.030 156 N CA 1.280 54.386 53.050 0.092 0.000 0.856 156 N CB -0.413 38.159 38.487 0.142 0.000 1.023 156 N HN 0.474 nan 8.380 nan 0.000 0.424 157 A N 0.825 123.660 122.820 0.025 0.000 1.865 157 A HA -0.222 4.098 4.320 0.000 0.000 0.217 157 A C 2.330 179.839 177.584 -0.126 0.000 1.191 157 A CA 2.198 54.230 52.037 -0.007 0.000 0.623 157 A CB -1.091 17.941 19.000 0.053 0.000 0.826 157 A HN 0.454 nan 8.150 nan 0.000 0.444 158 S N -0.315 115.251 115.700 -0.224 0.000 2.368 158 S HA -0.189 4.281 4.470 0.000 0.000 0.225 158 S C 1.841 176.301 174.600 -0.234 0.000 1.030 158 S CA 1.510 59.555 58.200 -0.259 0.000 0.999 158 S CB -0.311 62.705 63.200 -0.306 0.000 0.844 158 S HN 0.443 nan 8.310 nan 0.000 0.459 159 K N 1.449 121.682 120.400 -0.279 0.000 2.148 159 K HA 0.110 4.430 4.320 0.000 0.000 0.204 159 K C 2.348 178.881 176.600 -0.112 0.000 1.050 159 K CA 1.199 57.352 56.287 -0.223 0.000 0.942 159 K CB -1.306 31.034 32.500 -0.266 0.000 0.724 159 K HN 0.562 nan 8.250 nan 0.000 0.446 160 G N 1.057 109.800 108.800 -0.094 0.000 2.403 160 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 160 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 160 G C 1.697 176.548 174.900 -0.083 0.000 1.154 160 G CA 0.927 45.980 45.100 -0.079 0.000 0.784 160 G HN 0.352 nan 8.290 nan 0.000 0.538 161 A N 0.372 123.138 122.820 -0.091 0.000 1.855 161 A HA 0.081 4.401 4.320 0.000 0.000 0.215 161 A C 2.585 180.120 177.584 -0.082 0.000 1.191 161 A CA 1.754 53.737 52.037 -0.090 0.000 0.613 161 A CB -0.757 18.176 19.000 -0.112 0.000 0.829 161 A HN 0.228 nan 8.150 nan 0.000 0.442 162 V N 0.396 120.256 119.914 -0.089 0.000 2.332 162 V HA -0.304 3.817 4.120 0.000 0.000 0.248 162 V C 2.660 178.730 176.094 -0.039 0.000 1.055 162 V CA 2.403 64.663 62.300 -0.066 0.000 1.038 162 V CB -0.898 30.874 31.823 -0.085 0.000 0.651 162 V HN 0.681 nan 8.190 nan 0.000 0.450 163 R N -0.023 120.456 120.500 -0.035 0.000 2.094 163 R HA -0.182 4.159 4.340 0.000 0.000 0.239 163 R C 2.169 178.450 176.300 -0.032 0.000 1.137 163 R CA 2.132 58.229 56.100 -0.004 0.000 0.943 163 R CB -0.170 30.100 30.300 -0.050 0.000 0.850 163 R HN 0.400 nan 8.270 nan 0.000 0.433 164 I N 0.583 121.118 120.570 -0.058 0.000 2.584 164 I HA -0.173 3.997 4.170 0.000 0.000 0.255 164 I C 2.481 178.578 176.117 -0.034 0.000 1.145 164 I CA 0.822 62.090 61.300 -0.053 0.000 1.462 164 I CB -1.050 36.912 38.000 -0.063 0.000 1.102 164 I HN 0.388 nan 8.210 nan 0.000 0.433 165 M N 0.708 120.288 119.600 -0.033 0.000 2.149 165 M HA -0.206 4.274 4.480 0.000 0.000 0.261 165 M C 2.318 178.621 176.300 0.004 0.000 1.064 165 M CA 1.667 56.956 55.300 -0.019 0.000 1.102 165 M CB 0.024 32.611 32.600 -0.023 0.000 1.369 165 M HN 0.111 nan 8.290 nan 0.000 0.408 166 S N 0.793 116.498 115.700 0.007 0.000 2.382 166 S HA -0.134 4.336 4.470 0.000 0.000 0.228 166 S C 1.662 176.276 174.600 0.022 0.000 1.027 166 S CA 1.318 59.532 58.200 0.023 0.000 0.991 166 S CB -0.220 63.001 63.200 0.035 0.000 0.823 166 S HN 0.518 nan 8.310 nan 0.000 0.469 167 K N 1.044 121.450 120.400 0.010 0.000 2.057 167 K HA -0.049 4.272 4.320 0.000 0.000 0.207 167 K C 2.521 179.119 176.600 -0.005 0.000 1.049 167 K CA 1.280 57.568 56.287 0.001 0.000 0.931 167 K CB -0.343 32.148 32.500 -0.014 0.000 0.714 167 K HN 0.256 nan 8.250 nan 0.000 0.440 168 S N 0.917 116.614 115.700 -0.005 0.000 2.353 168 S HA -0.195 4.275 4.470 0.000 0.000 0.222 168 S C 2.155 176.756 174.600 0.002 0.000 1.035 168 S CA 1.425 59.622 58.200 -0.006 0.000 1.025 168 S CB -0.277 62.921 63.200 -0.003 0.000 0.902 168 S HN 0.375 nan 8.310 nan 0.000 0.440 169 A N 1.545 124.375 122.820 0.017 0.000 1.908 169 A HA 0.101 4.421 4.320 0.000 0.000 0.218 169 A C 2.505 180.100 177.584 0.018 0.000 1.181 169 A CA 2.141 54.194 52.037 0.028 0.000 0.627 169 A CB -1.513 17.510 19.000 0.038 0.000 0.818 169 A HN 0.834 nan 8.150 nan 0.000 0.445 170 A N -0.308 122.521 122.820 0.015 0.000 1.883 170 A HA -0.085 4.235 4.320 0.000 0.000 0.217 170 A C 2.208 179.783 177.584 -0.016 0.000 1.186 170 A CA 1.615 53.657 52.037 0.008 0.000 0.624 170 A CB -0.643 18.365 19.000 0.013 0.000 0.822 170 A HN 0.488 nan 8.150 nan 0.000 0.444 171 L N -0.813 120.395 121.223 -0.025 0.000 1.994 171 L HA -0.207 4.133 4.340 0.000 0.000 0.208 171 L C 2.485 179.314 176.870 -0.068 0.000 1.071 171 L CA 1.854 56.669 54.840 -0.043 0.000 0.745 171 L CB -0.662 41.374 42.059 -0.037 0.000 0.892 171 L HN 0.447 nan 8.230 nan 0.000 0.431 172 D N -0.522 119.836 120.400 -0.070 0.000 2.104 172 D HA -0.201 4.439 4.640 0.000 0.000 0.194 172 D C 2.220 178.380 176.300 -0.233 0.000 0.994 172 D CA 1.486 55.410 54.000 -0.126 0.000 0.830 172 D CB -0.049 40.705 40.800 -0.078 0.000 0.959 172 D HN 0.315 nan 8.370 nan 0.000 0.452 173 C N 0.230 119.449 119.300 -0.135 0.000 2.429 173 C HA 0.023 4.483 4.460 0.000 0.000 0.277 173 C C 2.899 177.813 174.990 -0.126 0.000 1.262 173 C CA 0.965 59.914 59.018 -0.114 0.000 1.733 173 C CB -1.292 26.495 27.740 0.078 0.000 2.010 173 C HN 0.483 nan 8.230 nan 0.000 0.483 174 A N 0.375 123.148 122.820 -0.078 0.000 1.855 174 A HA -0.069 4.251 4.320 0.000 0.000 0.215 174 A C 2.090 179.626 177.584 -0.079 0.000 1.191 174 A CA 1.379 53.384 52.037 -0.054 0.000 0.613 174 A CB -0.677 18.298 19.000 -0.043 0.000 0.829 174 A HN 0.591 nan 8.150 nan 0.000 0.442 175 L N -0.920 120.239 121.223 -0.107 0.000 2.131 175 L HA -0.156 4.184 4.340 0.000 0.000 0.210 175 L C 2.055 178.839 176.870 -0.144 0.000 1.092 175 L CA 1.430 56.208 54.840 -0.104 0.000 0.759 175 L CB -0.301 41.699 42.059 -0.099 0.000 0.903 175 L HN 0.334 nan 8.230 nan 0.000 0.435 176 K N -0.748 119.492 120.400 -0.267 0.000 2.374 176 K HA 0.031 4.351 4.320 0.000 0.000 0.196 176 K C -0.453 176.037 176.600 -0.184 0.000 1.023 176 K CA -0.065 56.020 56.287 -0.336 0.000 1.103 176 K CB 0.355 32.378 32.500 -0.795 0.000 0.848 176 K HN 0.102 nan 8.250 nan 0.000 0.528 177 D N 0.296 120.640 120.400 -0.094 0.000 2.697 177 D HA -0.228 4.412 4.640 0.000 0.000 0.238 177 D C -0.092 176.312 176.300 0.172 0.000 1.152 177 D CA 0.897 54.917 54.000 0.033 0.000 0.666 177 D CB -1.572 39.253 40.800 0.042 0.000 1.037 177 D HN 0.489 nan 8.370 nan 0.000 0.423 178 Y N -0.287 120.014 120.300 0.002 0.000 2.546 178 Y HA -0.094 4.456 4.550 -0.000 0.000 0.287 178 Y C 1.425 177.326 175.900 0.001 0.000 1.158 178 Y CA 0.184 58.283 58.100 -0.002 0.000 1.307 178 Y CB 0.407 38.863 38.460 -0.007 0.000 1.036 178 Y HN 0.119 nan 8.280 nan 0.000 0.532 179 D N 0.424 120.919 120.400 0.159 0.000 2.800 179 D HA -0.169 4.471 4.640 0.000 0.000 0.232 179 D C -1.546 174.801 176.300 0.078 0.000 1.137 179 D CA 0.342 54.395 54.000 0.089 0.000 0.718 179 D CB -1.232 39.605 40.800 0.061 0.000 1.084 179 D HN -0.018 nan 8.370 nan 0.000 0.432 180 V N 1.146 121.121 119.914 0.102 0.000 2.577 180 V HA 0.544 4.665 4.120 0.000 0.000 0.303 180 V C 0.511 176.644 176.094 0.064 0.000 1.042 180 V CA -0.797 61.552 62.300 0.081 0.000 0.872 180 V CB 2.024 33.911 31.823 0.106 0.000 0.998 180 V HN 0.119 nan 8.190 nan 0.000 0.423 181 R N 2.639 123.164 120.500 0.041 0.000 2.604 181 R HA 0.874 5.214 4.340 0.000 0.000 0.287 181 R C -1.430 174.893 176.300 0.038 0.000 0.970 181 R CA -0.744 55.374 56.100 0.030 0.000 0.946 181 R CB 2.387 32.693 30.300 0.010 0.000 1.127 181 R HN 0.502 nan 8.270 nan 0.000 0.473 182 V N 2.851 122.791 119.914 0.044 0.000 2.525 182 V HA 0.427 4.548 4.120 0.000 0.000 0.299 182 V C -0.588 175.555 176.094 0.083 0.000 1.034 182 V CA -0.907 61.427 62.300 0.056 0.000 0.863 182 V CB 1.757 33.609 31.823 0.048 0.000 0.999 182 V HN 0.800 nan 8.190 nan 0.000 0.423 183 N N 1.582 120.346 118.700 0.107 0.000 2.525 183 N HA 0.649 5.390 4.740 0.000 0.000 0.270 183 N C -0.860 174.757 175.510 0.178 0.000 1.321 183 N CA -0.553 52.612 53.050 0.191 0.000 0.797 183 N CB 2.921 41.569 38.487 0.269 0.000 1.529 183 N HN 0.751 nan 8.380 nan 0.000 0.491 184 T N -2.288 112.418 114.554 0.254 0.000 2.885 184 T HA 0.636 4.986 4.350 0.000 0.000 0.285 184 T C -0.412 174.425 174.700 0.227 0.000 1.019 184 T CA -0.618 61.571 62.100 0.147 0.000 1.010 184 T CB 1.376 70.297 68.868 0.088 0.000 1.022 184 T HN 0.099 nan 8.240 nan 0.000 0.466 185 V N 3.294 123.225 119.914 0.029 0.000 2.417 185 V HA 0.376 4.496 4.120 0.000 0.000 0.291 185 V C -0.290 175.741 176.094 -0.105 0.000 1.024 185 V CA -0.807 61.560 62.300 0.110 0.000 0.861 185 V CB 1.204 33.084 31.823 0.095 0.000 0.985 185 V HN 0.943 nan 8.190 nan 0.000 0.436 186 H N 4.600 123.783 119.070 0.190 0.000 2.539 186 H HA 0.310 4.866 4.556 0.000 0.000 0.247 186 H C -2.591 172.782 175.328 0.075 0.000 1.363 186 H CA -1.829 54.311 56.048 0.154 0.000 1.371 186 H CB 1.259 31.164 29.762 0.240 0.000 1.438 186 H HN 0.444 nan 8.280 nan 0.000 0.523 187 P HA 0.057 nan 4.420 nan 0.000 0.272 187 P C 0.854 178.156 177.300 0.004 0.000 1.223 187 P CA -0.043 63.097 63.100 0.068 0.000 0.784 187 P CB 1.236 32.975 31.700 0.066 0.000 0.923 188 G N 0.340 109.110 108.800 -0.050 0.000 2.773 188 G HA2 0.285 4.245 3.960 0.000 0.000 0.186 188 G HA3 0.285 4.245 3.960 0.000 0.000 0.186 188 G C -0.872 173.967 174.900 -0.102 0.000 1.411 188 G CA -0.676 44.289 45.100 -0.225 0.000 1.054 188 G HN 0.418 nan 8.290 nan 0.000 0.579 189 Y N 0.160 120.433 120.300 -0.046 0.000 2.465 189 Y HA 0.283 4.833 4.550 0.000 0.000 0.331 189 Y C 0.361 176.271 175.900 0.017 0.000 1.102 189 Y CA -0.494 57.598 58.100 -0.013 0.000 1.358 189 Y CB 0.648 39.116 38.460 0.014 0.000 1.213 189 Y HN -0.091 nan 8.280 nan 0.000 0.525 190 I N 3.813 124.494 120.570 0.184 0.000 2.545 190 I HA 0.149 4.319 4.170 0.000 0.000 0.292 190 I C -0.131 176.037 176.117 0.084 0.000 1.040 190 I CA -1.437 59.933 61.300 0.117 0.000 1.068 190 I CB 1.903 39.953 38.000 0.084 0.000 1.251 190 I HN 0.548 nan 8.210 nan 0.000 0.424 191 K N 5.132 125.577 120.400 0.074 0.000 2.166 191 K HA 0.164 4.484 4.320 0.000 0.000 0.273 191 K C -0.038 176.578 176.600 0.026 0.000 1.095 191 K CA 0.106 56.420 56.287 0.045 0.000 0.985 191 K CB -0.044 32.485 32.500 0.047 0.000 1.172 191 K HN 0.847 nan 8.250 nan 0.000 0.401 192 T N 0.636 115.199 114.554 0.016 0.000 2.940 192 T HA 0.355 4.705 4.350 0.000 0.000 0.288 192 T C -2.015 172.681 174.700 -0.006 0.000 1.045 192 T CA -2.139 59.964 62.100 0.006 0.000 1.018 192 T CB 1.588 70.462 68.868 0.011 0.000 1.151 192 T HN 0.092 nan 8.240 nan 0.000 0.529 193 P HA -0.115 nan 4.420 nan 0.000 0.216 193 P C 1.674 178.960 177.300 -0.023 0.000 1.157 193 P CA 0.575 63.663 63.100 -0.020 0.000 0.880 193 P CB -0.042 31.643 31.700 -0.025 0.000 0.791 194 L N -0.650 120.561 121.223 -0.021 0.000 2.012 194 L HA -0.158 4.182 4.340 0.000 0.000 0.210 194 L C 2.192 179.040 176.870 -0.036 0.000 1.073 194 L CA 1.881 56.705 54.840 -0.027 0.000 0.748 194 L CB -1.133 40.911 42.059 -0.025 0.000 0.891 194 L HN -0.180 nan 8.230 nan 0.000 0.431 195 V N -0.409 119.484 119.914 -0.034 0.000 2.343 195 V HA -0.281 3.840 4.120 0.000 0.000 0.247 195 V C 1.986 178.057 176.094 -0.038 0.000 1.051 195 V CA 1.989 64.262 62.300 -0.046 0.000 1.036 195 V CB -0.855 30.945 31.823 -0.038 0.000 0.654 195 V HN 0.462 nan 8.190 nan 0.000 0.451 196 D N -0.010 120.374 120.400 -0.026 0.000 2.378 196 D HA -0.105 4.535 4.640 0.000 0.000 0.222 196 D C 1.377 177.662 176.300 -0.026 0.000 0.980 196 D CA 0.815 54.801 54.000 -0.023 0.000 0.907 196 D CB -0.015 40.775 40.800 -0.017 0.000 0.899 196 D HN 0.511 nan 8.370 nan 0.000 0.527 197 D N -0.163 120.219 120.400 -0.030 0.000 2.355 197 D HA 0.021 4.661 4.640 0.000 0.000 0.206 197 D C 0.427 176.709 176.300 -0.031 0.000 1.010 197 D CA 0.023 54.005 54.000 -0.029 0.000 0.875 197 D CB 0.696 41.478 40.800 -0.030 0.000 0.966 197 D HN 0.113 nan 8.370 nan 0.000 0.512 198 L N 2.624 123.824 121.223 -0.037 0.000 2.268 198 L HA 0.291 4.631 4.340 0.000 0.000 0.289 198 L C -2.263 174.584 176.870 -0.038 0.000 1.064 198 L CA -1.539 53.277 54.840 -0.040 0.000 0.824 198 L CB 0.823 42.850 42.059 -0.054 0.000 1.202 198 L HN -0.318 nan 8.230 nan 0.000 0.433 199 P HA 0.161 nan 4.420 nan 0.000 0.262 199 P C 0.867 178.150 177.300 -0.028 0.000 1.199 199 P CA 0.553 63.638 63.100 -0.025 0.000 0.763 199 P CB 0.692 32.380 31.700 -0.020 0.000 0.790 200 G N 3.138 111.922 108.800 -0.028 0.000 2.159 200 G HA2 -0.324 3.637 3.960 0.000 0.000 0.256 200 G HA3 -0.324 3.637 3.960 0.000 0.000 0.256 200 G C 1.124 175.996 174.900 -0.046 0.000 0.977 200 G CA 0.359 45.441 45.100 -0.029 0.000 0.652 200 G HN 0.640 nan 8.290 nan 0.000 0.531 201 A N 0.170 122.954 122.820 -0.061 0.000 1.873 201 A HA 0.158 4.478 4.320 0.000 0.000 0.215 201 A C 1.973 179.486 177.584 -0.119 0.000 1.186 201 A CA 2.264 54.241 52.037 -0.100 0.000 0.616 201 A CB -0.371 18.567 19.000 -0.103 0.000 0.823 201 A HN 0.737 nan 8.150 nan 0.000 0.442 202 E N -0.449 119.707 120.200 -0.074 0.000 2.150 202 E HA -0.235 4.116 4.350 0.000 0.000 0.193 202 E C 1.897 178.482 176.600 -0.024 0.000 0.985 202 E CA 1.301 57.673 56.400 -0.047 0.000 0.814 202 E CB -0.064 29.630 29.700 -0.010 0.000 0.752 202 E HN 0.624 nan 8.360 nan 0.000 0.466 203 E N 0.571 120.758 120.200 -0.023 0.000 2.031 203 E HA -0.162 4.188 4.350 0.000 0.000 0.193 203 E C 1.776 178.372 176.600 -0.007 0.000 0.994 203 E CA 1.753 58.150 56.400 -0.006 0.000 0.800 203 E CB -0.375 29.320 29.700 -0.008 0.000 0.752 203 E HN 0.304 nan 8.360 nan 0.000 0.447 204 A N 0.147 122.947 122.820 -0.032 0.000 1.930 204 A HA -0.097 4.224 4.320 0.000 0.000 0.217 204 A C 2.287 179.859 177.584 -0.020 0.000 1.175 204 A CA 1.660 53.682 52.037 -0.026 0.000 0.627 204 A CB -0.519 18.454 19.000 -0.044 0.000 0.815 204 A HN 0.370 nan 8.150 nan 0.000 0.443 205 M N -0.333 119.200 119.600 -0.112 0.000 2.229 205 M HA -0.078 4.403 4.480 0.000 0.000 0.264 205 M C 1.768 178.176 176.300 0.180 0.000 1.063 205 M CA 1.359 56.579 55.300 -0.133 0.000 1.114 205 M CB -0.134 32.167 32.600 -0.499 0.000 1.387 205 M HN 0.300 nan 8.290 nan 0.000 0.420 206 S N -0.209 115.551 115.700 0.099 0.000 2.603 206 S HA 0.061 4.531 4.470 0.000 0.000 0.220 206 S C 0.534 175.186 174.600 0.088 0.000 0.967 206 S CA 0.096 58.364 58.200 0.113 0.000 0.920 206 S CB -0.101 63.158 63.200 0.098 0.000 0.773 206 S HN 0.366 nan 8.310 nan 0.000 0.529 207 Q N 1.769 121.617 119.800 0.080 0.000 2.300 207 Q HA 0.151 4.491 4.340 0.000 0.000 0.280 207 Q C 1.021 177.047 176.000 0.044 0.000 1.033 207 Q CA 0.046 55.882 55.803 0.054 0.000 0.903 207 Q CB 0.347 29.113 28.738 0.047 0.000 1.195 207 Q HN 0.185 nan 8.270 nan 0.000 0.386 208 R N 1.345 121.858 120.500 0.022 0.000 2.133 208 R HA -0.143 4.197 4.340 0.000 0.000 0.247 208 R C 1.934 178.218 176.300 -0.027 0.000 1.151 208 R CA 2.009 58.109 56.100 -0.000 0.000 0.971 208 R CB -1.187 29.111 30.300 -0.002 0.000 0.866 208 R HN 0.810 nan 8.270 nan 0.000 0.447 209 T N -1.154 113.386 114.554 -0.023 0.000 2.977 209 T HA -0.018 4.332 4.350 0.000 0.000 0.271 209 T C 1.574 176.212 174.700 -0.104 0.000 1.105 209 T CA 0.808 62.876 62.100 -0.053 0.000 1.116 209 T CB 0.153 69.004 68.868 -0.030 0.000 0.878 209 T HN 0.017 nan 8.240 nan 0.000 0.509 210 K N 0.976 121.341 120.400 -0.058 0.000 2.267 210 K HA 0.217 4.537 4.320 0.000 0.000 0.213 210 K C 0.579 177.095 176.600 -0.139 0.000 1.060 210 K CA 0.752 56.984 56.287 -0.091 0.000 0.935 210 K CB -0.131 32.517 32.500 0.246 0.000 1.096 210 K HN 0.237 nan 8.250 nan 0.000 0.468 211 T N 3.773 118.360 114.554 0.056 0.000 2.874 211 T HA 0.245 4.595 4.350 0.000 0.000 0.321 211 T C -2.243 172.443 174.700 -0.024 0.000 1.075 211 T CA -1.501 60.626 62.100 0.046 0.000 0.966 211 T CB 1.973 70.914 68.868 0.121 0.000 1.001 211 T HN -0.135 nan 8.240 nan 0.000 0.476 212 P HA -0.120 nan 4.420 nan 0.000 0.217 212 P C 1.504 178.775 177.300 -0.049 0.000 1.148 212 P CA 1.296 64.364 63.100 -0.053 0.000 0.834 212 P CB 0.017 31.682 31.700 -0.058 0.000 0.783 213 M N -2.862 116.683 119.600 -0.092 0.000 2.549 213 M HA 0.047 4.527 4.480 0.000 0.000 0.260 213 M C 1.351 177.602 176.300 -0.082 0.000 1.076 213 M CA 1.367 56.592 55.300 -0.126 0.000 1.090 213 M CB -0.728 31.688 32.600 -0.306 0.000 1.418 213 M HN 0.100 nan 8.290 nan 0.000 0.486 214 G N 1.372 110.140 108.800 -0.054 0.000 2.159 214 G HA2 -0.239 3.721 3.960 0.000 0.000 0.256 214 G HA3 -0.239 3.721 3.960 0.000 0.000 0.256 214 G C 0.042 175.011 174.900 0.115 0.000 0.977 214 G CA 0.531 45.657 45.100 0.043 0.000 0.652 214 G HN 0.729 nan 8.290 nan 0.000 0.531 215 H N -1.553 117.561 119.070 0.073 0.000 3.003 215 H HA 0.644 5.200 4.556 0.000 0.000 0.327 215 H C -0.247 175.144 175.328 0.105 0.000 1.353 215 H CA -0.706 55.388 56.048 0.076 0.000 1.142 215 H CB 0.922 30.717 29.762 0.055 0.000 1.864 215 H HN 0.597 nan 8.280 nan 0.000 0.529 216 I N -0.104 120.605 120.570 0.232 0.000 3.078 216 I HA 0.677 4.847 4.170 0.000 0.000 0.318 216 I C 0.576 176.852 176.117 0.265 0.000 1.016 216 I CA -0.103 61.317 61.300 0.200 0.000 1.130 216 I CB 0.751 38.875 38.000 0.208 0.000 1.397 216 I HN 0.774 nan 8.210 nan 0.000 0.570 217 G N 2.228 111.139 108.800 0.185 0.000 2.510 217 G HA2 0.518 4.478 3.960 0.000 0.000 0.280 217 G HA3 0.518 4.478 3.960 0.000 0.000 0.280 217 G C -0.724 174.254 174.900 0.130 0.000 1.386 217 G CA -0.511 44.694 45.100 0.174 0.000 1.047 217 G HN 0.912 nan 8.290 nan 0.000 0.527 218 E N -1.091 119.170 120.200 0.102 0.000 2.359 218 E HA 0.427 4.777 4.350 0.000 0.000 0.266 218 E C -2.383 174.241 176.600 0.039 0.000 0.920 218 E CA -1.874 54.564 56.400 0.064 0.000 0.788 218 E CB 2.311 32.044 29.700 0.055 0.000 1.279 218 E HN 0.070 nan 8.360 nan 0.000 0.438 219 P HA -0.205 nan 4.420 nan 0.000 0.217 219 P C 0.620 177.884 177.300 -0.060 0.000 1.151 219 P CA 1.247 64.334 63.100 -0.020 0.000 0.849 219 P CB 0.084 31.764 31.700 -0.034 0.000 0.787 220 N N -0.862 117.790 118.700 -0.080 0.000 2.364 220 N HA -0.125 4.615 4.740 0.000 0.000 0.183 220 N C 1.228 176.667 175.510 -0.118 0.000 1.022 220 N CA 0.976 53.900 53.050 -0.211 0.000 0.883 220 N CB -0.808 37.558 38.487 -0.202 0.000 0.965 220 N HN 0.205 nan 8.380 nan 0.000 0.438 221 D N 0.528 120.957 120.400 0.048 0.000 2.144 221 D HA -0.093 4.547 4.640 0.000 0.000 0.199 221 D C 1.725 178.090 176.300 0.108 0.000 0.984 221 D CA 0.669 54.752 54.000 0.139 0.000 0.834 221 D CB 0.134 41.008 40.800 0.123 0.000 0.955 221 D HN 0.231 nan 8.370 nan 0.000 0.465 222 I N 0.803 121.399 120.570 0.042 0.000 2.584 222 I HA -0.023 4.147 4.170 0.000 0.000 0.255 222 I C 2.474 178.596 176.117 0.008 0.000 1.145 222 I CA 0.240 61.564 61.300 0.040 0.000 1.462 222 I CB -1.294 36.719 38.000 0.021 0.000 1.102 222 I HN -0.165 nan 8.210 nan 0.000 0.433 223 A N 0.564 123.333 122.820 -0.085 0.000 1.877 223 A HA -0.226 4.094 4.320 0.000 0.000 0.216 223 A C 2.285 179.852 177.584 -0.029 0.000 1.186 223 A CA 1.407 53.358 52.037 -0.143 0.000 0.620 223 A CB -1.086 17.738 19.000 -0.294 0.000 0.822 223 A HN 0.393 nan 8.150 nan 0.000 0.443 224 Y N -1.320 119.032 120.300 0.087 0.000 2.181 224 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 224 Y C 2.302 178.273 175.900 0.118 0.000 1.146 224 Y CA 1.039 59.199 58.100 0.099 0.000 1.164 224 Y CB -0.193 38.308 38.460 0.069 0.000 0.982 224 Y HN 0.381 nan 8.280 nan 0.000 0.515 225 I N -0.631 120.090 120.570 0.252 0.000 2.394 225 I HA -0.252 3.918 4.170 0.000 0.000 0.251 225 I C 2.002 178.231 176.117 0.186 0.000 1.136 225 I CA 1.040 62.455 61.300 0.192 0.000 1.425 225 I CB -0.594 37.497 38.000 0.151 0.000 1.079 225 I HN 0.244 nan 8.210 nan 0.000 0.425 226 C N -0.766 118.643 119.300 0.182 0.000 2.435 226 C HA -0.071 4.389 4.460 0.000 0.000 0.279 226 C C 2.813 178.004 174.990 0.335 0.000 1.321 226 C CA 0.814 59.965 59.018 0.222 0.000 1.752 226 C CB -0.930 26.915 27.740 0.175 0.000 1.959 226 C HN 0.411 nan 8.230 nan 0.000 0.500 227 V N 0.122 120.255 119.914 0.364 0.000 2.261 227 V HA -0.256 3.864 4.120 0.000 0.000 0.246 227 V C 2.142 178.285 176.094 0.081 0.000 1.047 227 V CA 2.384 64.816 62.300 0.221 0.000 1.015 227 V CB -1.028 30.945 31.823 0.250 0.000 0.642 227 V HN 0.599 nan 8.190 nan 0.000 0.446 228 Y N 0.850 121.167 120.300 0.029 0.000 2.081 228 Y HA -0.270 4.280 4.550 0.001 0.000 0.280 228 Y C 2.170 178.018 175.900 -0.086 0.000 1.163 228 Y CA 1.871 59.952 58.100 -0.032 0.000 1.135 228 Y CB -0.454 37.981 38.460 -0.041 0.000 0.970 228 Y HN 0.164 nan 8.280 nan 0.000 0.498 229 L N -0.254 120.793 121.223 -0.293 0.000 2.201 229 L HA -0.140 4.201 4.340 0.000 0.000 0.212 229 L C 2.679 179.402 176.870 -0.245 0.000 1.105 229 L CA 0.936 55.543 54.840 -0.388 0.000 0.775 229 L CB -0.808 41.113 42.059 -0.229 0.000 0.913 229 L HN 0.393 nan 8.230 nan 0.000 0.440 230 A N -0.364 122.353 122.820 -0.173 0.000 1.975 230 A HA -0.021 4.299 4.320 0.000 0.000 0.215 230 A C 1.560 179.000 177.584 -0.241 0.000 1.170 230 A CA 0.755 52.667 52.037 -0.208 0.000 0.656 230 A CB -0.289 18.467 19.000 -0.407 0.000 0.821 230 A HN 0.442 nan 8.150 nan 0.000 0.449 231 S N -0.511 115.042 115.700 -0.245 0.000 2.614 231 S HA 0.159 4.629 4.470 0.000 0.000 0.265 231 S C 0.348 174.841 174.600 -0.178 0.000 1.303 231 S CA 0.041 58.125 58.200 -0.195 0.000 1.000 231 S CB 0.228 63.343 63.200 -0.143 0.000 0.935 231 S HN 0.451 nan 8.310 nan 0.000 0.551 232 N N 0.393 119.023 118.700 -0.117 0.000 2.571 232 N HA -0.026 4.714 4.740 0.000 0.000 0.189 232 N C 1.174 176.640 175.510 -0.072 0.000 1.154 232 N CA 0.339 53.340 53.050 -0.082 0.000 0.907 232 N CB -0.087 38.371 38.487 -0.048 0.000 0.977 232 N HN 0.696 nan 8.380 nan 0.000 0.449 233 E N 0.240 120.382 120.200 -0.097 0.000 2.268 233 E HA -0.084 4.266 4.350 0.000 0.000 0.195 233 E C 0.731 177.283 176.600 -0.080 0.000 0.995 233 E CA 0.851 57.230 56.400 -0.035 0.000 0.836 233 E CB 0.145 29.873 29.700 0.046 0.000 0.763 233 E HN 0.330 nan 8.360 nan 0.000 0.491 234 S N 0.323 115.842 115.700 -0.301 0.000 2.526 234 S HA 0.137 4.608 4.470 0.000 0.000 0.245 234 S C 1.007 175.554 174.600 -0.088 0.000 1.103 234 S CA -0.642 57.373 58.200 -0.308 0.000 1.095 234 S CB 0.064 62.751 63.200 -0.856 0.000 0.826 234 S HN 0.196 nan 8.310 nan 0.000 0.468 235 K N -0.074 120.324 120.400 -0.003 0.000 2.442 235 K HA -0.024 4.296 4.320 0.000 0.000 0.198 235 K C 0.859 177.562 176.600 0.171 0.000 1.044 235 K CA 0.898 57.219 56.287 0.056 0.000 0.948 235 K CB -0.360 32.173 32.500 0.057 0.000 0.762 235 K HN 0.445 nan 8.250 nan 0.000 0.472 236 F N 1.476 121.438 119.950 0.020 0.000 2.678 236 F HA 0.407 4.934 4.527 0.000 0.000 0.305 236 F C -0.025 175.823 175.800 0.080 0.000 1.090 236 F CA -1.352 56.677 58.000 0.048 0.000 1.272 236 F CB 0.627 39.661 39.000 0.056 0.000 1.060 236 F HN -0.000 nan 8.300 nan 0.000 0.576 237 A N 0.792 123.649 122.820 0.062 0.000 2.252 237 A HA 0.626 4.946 4.320 0.000 0.000 0.309 237 A C -0.199 177.413 177.584 0.046 0.000 1.285 237 A CA -0.064 52.022 52.037 0.082 0.000 0.900 237 A CB 0.352 19.510 19.000 0.265 0.000 1.157 237 A HN 0.189 nan 8.150 nan 0.000 0.536 238 T N 0.884 115.443 114.554 0.007 0.000 2.982 238 T HA 0.529 4.879 4.350 0.000 0.000 0.321 238 T C 0.673 175.386 174.700 0.022 0.000 1.229 238 T CA 0.814 62.927 62.100 0.021 0.000 1.044 238 T CB 0.907 69.759 68.868 -0.027 0.000 1.184 238 T HN 2.352 nan 8.240 nan 0.000 0.477 239 G N 2.402 111.235 108.800 0.055 0.000 2.155 239 G HA2 -0.218 3.743 3.960 0.000 0.000 0.257 239 G HA3 -0.218 3.743 3.960 0.000 0.000 0.257 239 G C 0.229 175.161 174.900 0.052 0.000 0.983 239 G CA 0.590 45.714 45.100 0.039 0.000 0.676 239 G HN 0.957 nan 8.290 nan 0.000 0.528 240 S N -0.354 115.414 115.700 0.114 0.000 2.722 240 S HA 0.644 5.115 4.470 0.000 0.000 0.292 240 S C -0.102 174.561 174.600 0.105 0.000 1.135 240 S CA -0.615 57.607 58.200 0.036 0.000 1.003 240 S CB 1.569 64.721 63.200 -0.079 0.000 1.067 240 S HN 0.427 nan 8.310 nan 0.000 0.546 241 E N 0.632 120.797 120.200 -0.058 0.000 2.165 241 E HA 0.400 4.750 4.350 0.000 0.000 0.266 241 E C -1.589 174.979 176.600 -0.053 0.000 0.889 241 E CA -0.242 56.275 56.400 0.195 0.000 0.756 241 E CB 1.031 30.881 29.700 0.250 0.000 1.131 241 E HN 0.337 nan 8.360 nan 0.000 0.411 242 F N 2.033 122.181 119.950 0.330 0.000 2.361 242 F HA 0.308 4.835 4.527 0.000 0.000 0.364 242 F C -0.177 175.748 175.800 0.209 0.000 1.117 242 F CA -0.998 57.130 58.000 0.212 0.000 1.071 242 F CB 1.033 40.148 39.000 0.192 0.000 1.188 242 F HN 0.157 nan 8.300 nan 0.000 0.464 243 V N 4.249 124.267 119.914 0.174 0.000 2.481 243 V HA 0.540 4.660 4.120 0.000 0.000 0.286 243 V C -0.276 175.863 176.094 0.075 0.000 1.042 243 V CA -0.747 61.600 62.300 0.078 0.000 0.928 243 V CB 1.761 33.479 31.823 -0.176 0.000 0.986 243 V HN 0.468 nan 8.190 nan 0.000 0.462 244 V N 4.334 124.294 119.914 0.076 0.000 2.538 244 V HA 0.340 4.461 4.120 0.000 0.000 0.265 244 V C -0.351 175.760 176.094 0.029 0.000 0.977 244 V CA -0.411 61.927 62.300 0.063 0.000 0.852 244 V CB 1.113 32.995 31.823 0.098 0.000 1.058 244 V HN 1.076 nan 8.190 nan 0.000 0.462 245 D N 1.564 121.960 120.400 -0.006 0.000 2.563 245 D HA 0.210 4.850 4.640 0.000 0.000 0.237 245 D C 1.324 177.613 176.300 -0.018 0.000 1.282 245 D CA 0.275 54.253 54.000 -0.036 0.000 0.816 245 D CB 0.671 41.425 40.800 -0.077 0.000 1.066 245 D HN 0.702 nan 8.370 nan 0.000 0.501 246 G N 0.285 109.075 108.800 -0.016 0.000 2.258 246 G HA2 -0.066 3.894 3.960 0.000 0.000 0.274 246 G HA3 -0.066 3.894 3.960 0.000 0.000 0.274 246 G C 1.240 176.118 174.900 -0.037 0.000 1.021 246 G CA 0.684 45.758 45.100 -0.044 0.000 0.798 246 G HN 1.465 nan 8.290 nan 0.000 0.507 247 G N -2.006 106.781 108.800 -0.022 0.000 2.175 247 G HA2 -0.311 3.649 3.960 0.000 0.000 0.244 247 G HA3 -0.311 3.649 3.960 0.000 0.000 0.244 247 G C 0.941 175.829 174.900 -0.020 0.000 0.982 247 G CA 1.278 46.360 45.100 -0.030 0.000 0.641 247 G HN 1.466 nan 8.290 nan 0.000 0.527 248 Y N 2.022 122.244 120.300 -0.131 0.000 2.069 248 Y HA -0.238 4.313 4.550 0.000 0.000 0.278 248 Y C 3.071 178.897 175.900 -0.124 0.000 1.175 248 Y CA 3.550 61.562 58.100 -0.147 0.000 1.134 248 Y CB -0.095 38.224 38.460 -0.235 0.000 0.965 248 Y HN 0.518 nan 8.280 nan 0.000 0.498 249 T N -2.257 112.377 114.554 0.134 0.000 3.129 249 T HA 0.263 4.613 4.350 0.000 0.000 0.251 249 T C 1.648 176.312 174.700 -0.060 0.000 1.117 249 T CA 0.359 62.478 62.100 0.031 0.000 1.034 249 T CB -0.201 68.615 68.868 -0.087 0.000 0.968 249 T HN 0.374 nan 8.240 nan 0.000 0.526 250 A N 1.552 124.332 122.820 -0.067 0.000 2.014 250 A HA 0.123 4.443 4.320 0.000 0.000 0.218 250 A C 1.472 179.017 177.584 -0.065 0.000 1.163 250 A CA 0.360 52.356 52.037 -0.069 0.000 0.652 250 A CB -0.300 18.663 19.000 -0.061 0.000 0.808 250 A HN 0.826 nan 8.150 nan 0.000 0.449 251 Q N 0.000 119.751 119.800 -0.083 0.000 2.315 251 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 251 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 251 Q CB 0.000 28.677 28.738 -0.102 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481