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 1qo5_1_F DATA FIRST_RESID 4 DATA SEQUENCE FPALTQEQKK ELSEIAQSIV ANGKGILAAD ESVGTMGNRL QRIKVENTEE DATA SEQUENCE NRRQFREILF SVDSSINQSI GGVILFHETL YQKDSQGKLF RNILKEKGIV DATA SEQUENCE VGIKLDQGGA PLAGTNKETT IQGLDGLSER CAQYKKDGVD FGKWRAVLRI DATA SEQUENCE ADQCPSSLAI QENANALARY ASICQQNGLV PIVEPEVIPD GDHDLEHCQY DATA SEQUENCE VTEKVLAAVY KALNDHHVYL EGTLLKPNMV TAGHACTKKY TPEQVAMATV DATA SEQUENCE TALHRTVPAA VPGICFLSGG MSEEDATLNL NAINLCPLPK PWKLSFSYGR DATA SEQUENCE ALQASALAAW GGKAANKEAT QEAFMKRAMA NCQAAKGQYV HTGSSGAAST DATA SEQUENCE QSL 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.729 175.800 -0.118 0.000 0.967 4 F CA 0.000 57.946 58.000 -0.091 0.000 1.383 4 F CB 0.000 38.946 39.000 -0.090 0.000 1.145 5 P HA 0.206 nan 4.420 nan 0.000 0.261 5 P C 0.729 178.018 177.300 -0.018 0.000 1.173 5 P CA 0.230 63.309 63.100 -0.034 0.000 0.760 5 P CB 1.261 32.934 31.700 -0.045 0.000 0.783 6 A N 3.751 126.557 122.820 -0.023 0.000 2.015 6 A HA 0.057 4.377 4.320 0.000 0.000 0.219 6 A C 1.052 178.628 177.584 -0.013 0.000 1.163 6 A CA 0.901 52.941 52.037 0.004 0.000 0.646 6 A CB -0.235 18.794 19.000 0.050 0.000 0.806 6 A HN 0.590 nan 8.150 nan 0.000 0.448 7 L N -0.894 120.303 121.223 -0.044 0.000 2.393 7 L HA 0.397 4.737 4.340 0.000 0.000 0.260 7 L C 0.137 176.944 176.870 -0.105 0.000 1.002 7 L CA -0.843 53.947 54.840 -0.085 0.000 0.818 7 L CB 2.328 44.295 42.059 -0.153 0.000 1.369 7 L HN 0.194 nan 8.230 nan 0.000 0.412 8 T N -2.758 111.737 114.554 -0.097 0.000 2.874 8 T HA 0.168 4.518 4.350 0.000 0.000 0.281 8 T C 0.714 175.338 174.700 -0.126 0.000 0.994 8 T CA -0.667 61.379 62.100 -0.090 0.000 1.015 8 T CB 1.474 70.305 68.868 -0.063 0.000 1.028 8 T HN 0.486 nan 8.240 nan 0.000 0.523 9 Q N 0.401 120.141 119.800 -0.100 0.000 2.124 9 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 9 Q C 2.122 178.067 176.000 -0.092 0.000 0.977 9 Q CA 1.862 57.603 55.803 -0.103 0.000 0.850 9 Q CB -0.416 28.285 28.738 -0.062 0.000 0.901 9 Q HN 0.990 nan 8.270 nan 0.000 0.429 10 E N 0.598 120.758 120.200 -0.067 0.000 2.110 10 E HA -0.212 4.138 4.350 0.000 0.000 0.193 10 E C 1.678 178.242 176.600 -0.061 0.000 0.988 10 E CA 0.989 57.359 56.400 -0.051 0.000 0.804 10 E CB 0.158 29.837 29.700 -0.035 0.000 0.745 10 E HN 0.457 nan 8.360 nan 0.000 0.458 11 Q N 0.250 120.001 119.800 -0.083 0.000 2.172 11 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 11 Q C 2.134 178.068 176.000 -0.109 0.000 0.964 11 Q CA 1.105 56.861 55.803 -0.077 0.000 0.855 11 Q CB 0.021 28.714 28.738 -0.075 0.000 0.918 11 Q HN 0.158 nan 8.270 nan 0.000 0.444 12 K N 1.198 121.459 120.400 -0.232 0.000 2.057 12 K HA -0.180 4.140 4.320 0.000 0.000 0.207 12 K C 2.104 178.674 176.600 -0.050 0.000 1.049 12 K CA 1.308 57.373 56.287 -0.371 0.000 0.931 12 K CB -0.099 31.952 32.500 -0.748 0.000 0.714 12 K HN 0.073 nan 8.250 nan 0.000 0.440 13 K N 1.628 122.010 120.400 -0.030 0.000 2.148 13 K HA -0.202 4.118 4.320 0.000 0.000 0.204 13 K C 1.977 178.599 176.600 0.036 0.000 1.050 13 K CA 1.461 57.765 56.287 0.027 0.000 0.942 13 K CB 0.074 32.577 32.500 0.005 0.000 0.724 13 K HN 0.135 nan 8.250 nan 0.000 0.446 14 E N 0.853 121.063 120.200 0.017 0.000 2.017 14 E HA -0.195 4.155 4.350 0.000 0.000 0.193 14 E C 2.124 178.757 176.600 0.055 0.000 0.997 14 E CA 1.383 57.800 56.400 0.028 0.000 0.804 14 E CB -0.102 29.608 29.700 0.017 0.000 0.757 14 E HN 0.342 nan 8.360 nan 0.000 0.448 15 L N 0.377 121.646 121.223 0.076 0.000 2.012 15 L HA -0.207 4.133 4.340 0.000 0.000 0.210 15 L C 2.838 179.781 176.870 0.123 0.000 1.073 15 L CA 1.162 56.070 54.840 0.115 0.000 0.748 15 L CB -0.612 41.550 42.059 0.171 0.000 0.891 15 L HN 0.166 nan 8.230 nan 0.000 0.431 16 S N -0.387 115.418 115.700 0.176 0.000 2.359 16 S HA -0.261 4.209 4.470 0.000 0.000 0.223 16 S C 1.886 176.520 174.600 0.057 0.000 1.039 16 S CA 1.870 60.144 58.200 0.122 0.000 1.042 16 S CB -0.163 63.134 63.200 0.161 0.000 0.915 16 S HN 0.432 nan 8.310 nan 0.000 0.439 17 E N 0.223 120.455 120.200 0.053 0.000 2.038 17 E HA -0.157 4.193 4.350 0.000 0.000 0.195 17 E C 2.103 178.714 176.600 0.018 0.000 1.000 17 E CA 1.510 57.927 56.400 0.028 0.000 0.803 17 E CB -0.306 29.409 29.700 0.025 0.000 0.750 17 E HN 0.497 nan 8.360 nan 0.000 0.448 18 I N 1.053 121.641 120.570 0.030 0.000 2.118 18 I HA -0.352 3.818 4.170 0.000 0.000 0.241 18 I C 2.502 178.612 176.117 -0.011 0.000 1.070 18 I CA 1.360 62.676 61.300 0.026 0.000 1.327 18 I CB -0.276 37.760 38.000 0.059 0.000 1.034 18 I HN 0.128 nan 8.210 nan 0.000 0.405 19 A N -0.442 122.370 122.820 -0.013 0.000 1.898 19 A HA -0.253 4.067 4.320 0.000 0.000 0.216 19 A C 2.235 179.772 177.584 -0.078 0.000 1.181 19 A CA 1.521 53.522 52.037 -0.062 0.000 0.620 19 A CB -0.608 18.368 19.000 -0.040 0.000 0.819 19 A HN 0.479 nan 8.150 nan 0.000 0.442 20 Q N -0.017 119.756 119.800 -0.045 0.000 2.224 20 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 20 Q C 2.294 178.261 176.000 -0.055 0.000 0.970 20 Q CA 1.540 57.315 55.803 -0.046 0.000 0.865 20 Q CB -0.175 28.550 28.738 -0.022 0.000 0.922 20 Q HN 0.853 nan 8.270 nan 0.000 0.445 21 S N -0.282 115.388 115.700 -0.049 0.000 2.481 21 S HA -0.049 4.421 4.470 0.000 0.000 0.231 21 S C 1.736 176.290 174.600 -0.077 0.000 0.996 21 S CA 0.464 58.636 58.200 -0.047 0.000 0.942 21 S CB -0.173 63.010 63.200 -0.027 0.000 0.768 21 S HN 0.292 nan 8.310 nan 0.000 0.520 22 I N 1.589 122.085 120.570 -0.123 0.000 2.339 22 I HA -0.029 4.141 4.170 0.000 0.000 0.245 22 I C 1.812 177.814 176.117 -0.192 0.000 1.096 22 I CA 1.023 62.211 61.300 -0.188 0.000 1.408 22 I CB -0.041 37.766 38.000 -0.320 0.000 1.092 22 I HN 0.337 nan 8.210 nan 0.000 0.423 23 V N -1.635 118.175 119.914 -0.173 0.000 3.342 23 V HA 0.387 4.507 4.120 0.000 0.000 0.322 23 V C 2.006 178.039 176.094 -0.103 0.000 1.370 23 V CA 0.366 62.564 62.300 -0.169 0.000 1.170 23 V CB -0.577 31.148 31.823 -0.163 0.000 1.101 23 V HN 0.219 nan 8.190 nan 0.000 0.442 24 A N 1.698 124.468 122.820 -0.083 0.000 1.978 24 A HA -0.102 4.218 4.320 0.000 0.000 0.220 24 A C 1.080 178.643 177.584 -0.035 0.000 1.170 24 A CA 2.037 54.044 52.037 -0.050 0.000 0.636 24 A CB -0.560 18.417 19.000 -0.038 0.000 0.810 24 A HN 0.741 nan 8.150 nan 0.000 0.448 25 N N -2.688 115.993 118.700 -0.033 0.000 2.697 25 N HA 0.434 5.174 4.740 0.000 0.000 0.253 25 N C 0.280 175.794 175.510 0.008 0.000 1.604 25 N CA 0.426 53.471 53.050 -0.009 0.000 0.772 25 N CB 1.201 39.686 38.487 -0.003 0.000 1.267 25 N HN 0.426 nan 8.380 nan 0.000 0.510 26 G N 0.329 109.134 108.800 0.008 0.000 2.179 26 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 26 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 26 G C 0.177 175.086 174.900 0.016 0.000 0.977 26 G CA 0.110 45.234 45.100 0.040 0.000 0.641 26 G HN 0.374 nan 8.290 nan 0.000 0.533 27 K N 0.363 120.735 120.400 -0.046 0.000 2.276 27 K HA 0.513 4.833 4.320 0.000 0.000 0.259 27 K C 1.044 177.439 176.600 -0.340 0.000 1.001 27 K CA 0.480 56.706 56.287 -0.102 0.000 0.927 27 K CB 0.752 33.191 32.500 -0.101 0.000 0.969 27 K HN 0.377 nan 8.250 nan 0.000 0.490 28 G N 0.699 109.119 108.800 -0.633 0.000 3.135 28 G HA2 0.639 4.599 3.960 0.000 0.000 0.278 28 G HA3 0.639 4.599 3.960 0.000 0.000 0.278 28 G C -1.169 173.233 174.900 -0.830 0.000 1.302 28 G CA -0.795 43.488 45.100 -1.362 0.000 0.880 28 G HN 0.460 nan 8.290 nan 0.000 0.574 29 I N 0.388 120.517 120.570 -0.735 0.000 2.509 29 I HA 0.331 4.501 4.170 0.000 0.000 0.293 29 I C -1.096 175.080 176.117 0.099 0.000 1.020 29 I CA -0.753 60.426 61.300 -0.201 0.000 1.088 29 I CB 2.248 40.130 38.000 -0.198 0.000 1.267 29 I HN 0.302 nan 8.210 nan 0.000 0.430 30 L N 6.729 128.083 121.223 0.218 0.000 2.265 30 L HA 0.632 4.972 4.340 0.000 0.000 0.288 30 L C 0.039 177.046 176.870 0.228 0.000 1.058 30 L CA 0.039 55.059 54.840 0.300 0.000 0.809 30 L CB 1.055 43.311 42.059 0.328 0.000 1.179 30 L HN 0.670 nan 8.230 nan 0.000 0.429 31 A N 5.012 127.965 122.820 0.222 0.000 2.736 31 A HA 0.704 5.024 4.320 0.000 0.000 0.335 31 A C 0.569 178.243 177.584 0.149 0.000 1.446 31 A CA 0.059 52.206 52.037 0.183 0.000 1.028 31 A CB -0.001 19.108 19.000 0.182 0.000 1.154 31 A HN 1.054 nan 8.150 nan 0.000 0.507 32 A N 2.328 125.238 122.820 0.151 0.000 2.577 32 A HA 0.281 4.601 4.320 0.000 0.000 0.280 32 A C 0.700 178.369 177.584 0.141 0.000 1.331 32 A CA 0.307 52.422 52.037 0.130 0.000 0.935 32 A CB -0.205 18.894 19.000 0.165 0.000 1.082 32 A HN 0.723 nan 8.150 nan 0.000 0.525 33 D N -0.183 120.294 120.400 0.129 0.000 2.434 33 D HA 0.051 4.691 4.640 0.000 0.000 0.232 33 D C -0.522 175.819 176.300 0.068 0.000 1.166 33 D CA -0.154 53.940 54.000 0.156 0.000 0.830 33 D CB -0.060 40.830 40.800 0.149 0.000 0.960 33 D HN 0.340 nan 8.370 nan 0.000 0.497 34 E N 1.056 121.253 120.200 -0.004 0.000 2.442 34 E HA 0.090 4.440 4.350 0.000 0.000 0.262 34 E C 0.800 177.172 176.600 -0.379 0.000 1.004 34 E CA -0.067 56.255 56.400 -0.130 0.000 0.928 34 E CB 0.702 30.343 29.700 -0.099 0.000 0.937 34 E HN 0.321 nan 8.360 nan 0.000 0.446 35 S N 1.289 116.657 115.700 -0.554 0.000 2.640 35 S HA 0.079 4.549 4.470 0.000 0.000 0.262 35 S C 1.230 175.489 174.600 -0.569 0.000 1.232 35 S CA -0.670 56.901 58.200 -1.049 0.000 0.988 35 S CB 0.660 63.452 63.200 -0.680 0.000 1.034 35 S HN 0.282 nan 8.310 nan 0.000 0.569 36 V N 1.509 121.147 119.914 -0.461 0.000 2.343 36 V HA -0.042 4.078 4.120 0.000 0.000 0.247 36 V C 2.716 178.742 176.094 -0.113 0.000 1.051 36 V CA 2.349 64.562 62.300 -0.144 0.000 1.036 36 V CB -1.791 30.032 31.823 0.001 0.000 0.654 36 V HN 1.031 nan 8.190 nan 0.000 0.451 37 G N -0.601 108.118 108.800 -0.136 0.000 2.414 37 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 37 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 37 G C 1.680 176.518 174.900 -0.103 0.000 1.188 37 G CA 1.455 46.496 45.100 -0.097 0.000 0.783 37 G HN 0.469 nan 8.290 nan 0.000 0.537 38 T N 0.863 115.336 114.554 -0.135 0.000 2.985 38 T HA -0.037 4.313 4.350 0.000 0.000 0.266 38 T C 2.210 176.851 174.700 -0.099 0.000 1.076 38 T CA 1.143 63.176 62.100 -0.110 0.000 1.135 38 T CB -0.092 68.701 68.868 -0.126 0.000 0.890 38 T HN 0.157 nan 8.240 nan 0.000 0.480 39 M N 1.775 121.309 119.600 -0.112 0.000 2.394 39 M HA 0.187 4.667 4.480 0.000 0.000 0.264 39 M C 2.113 178.374 176.300 -0.064 0.000 1.073 39 M CA 0.758 56.008 55.300 -0.084 0.000 1.111 39 M CB -0.849 31.707 32.600 -0.072 0.000 1.401 39 M HN 0.213 nan 8.290 nan 0.000 0.448 40 G N -0.254 108.513 108.800 -0.056 0.000 2.403 40 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 40 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 40 G C 1.379 176.252 174.900 -0.045 0.000 1.154 40 G CA 0.592 45.669 45.100 -0.038 0.000 0.784 40 G HN 0.466 nan 8.290 nan 0.000 0.538 41 N N 0.665 119.332 118.700 -0.054 0.000 2.223 41 N HA -0.053 4.687 4.740 0.000 0.000 0.185 41 N C 2.310 177.787 175.510 -0.056 0.000 1.016 41 N CA 0.538 53.557 53.050 -0.051 0.000 0.863 41 N CB -0.197 38.258 38.487 -0.053 0.000 0.983 41 N HN 0.161 nan 8.380 nan 0.000 0.429 42 R N 0.935 121.394 120.500 -0.069 0.000 2.062 42 R HA 0.052 4.392 4.340 0.000 0.000 0.231 42 R C 2.355 178.602 176.300 -0.087 0.000 1.136 42 R CA 0.620 56.668 56.100 -0.088 0.000 0.948 42 R CB -1.146 29.083 30.300 -0.118 0.000 0.845 42 R HN 0.297 nan 8.270 nan 0.000 0.430 43 L N 1.083 122.263 121.223 -0.072 0.000 2.131 43 L HA -0.176 4.164 4.340 0.000 0.000 0.210 43 L C 2.672 179.516 176.870 -0.043 0.000 1.092 43 L CA 1.009 55.823 54.840 -0.043 0.000 0.759 43 L CB -0.457 41.599 42.059 -0.004 0.000 0.903 43 L HN 0.127 nan 8.230 nan 0.000 0.435 44 Q N 0.878 120.653 119.800 -0.042 0.000 2.061 44 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 44 Q C 2.195 178.170 176.000 -0.041 0.000 0.984 44 Q CA 1.701 57.481 55.803 -0.038 0.000 0.846 44 Q CB -0.220 28.498 28.738 -0.034 0.000 0.902 44 Q HN 0.241 nan 8.270 nan 0.000 0.421 45 R N -0.139 120.335 120.500 -0.044 0.000 2.134 45 R HA -0.167 4.173 4.340 0.000 0.000 0.248 45 R C 1.879 178.153 176.300 -0.043 0.000 1.143 45 R CA 1.902 57.978 56.100 -0.041 0.000 0.957 45 R CB -0.610 29.663 30.300 -0.045 0.000 0.867 45 R HN 0.583 nan 8.270 nan 0.000 0.441 46 I N -1.721 118.819 120.570 -0.050 0.000 3.858 46 I HA 0.195 4.365 4.170 0.000 0.000 0.325 46 I C -0.716 175.355 176.117 -0.077 0.000 1.403 46 I CA -0.270 60.995 61.300 -0.058 0.000 1.169 46 I CB 0.079 38.048 38.000 -0.052 0.000 1.077 46 I HN -0.049 nan 8.210 nan 0.000 0.403 47 K N 0.804 121.167 120.400 -0.062 0.000 3.311 47 K HA -0.120 4.200 4.320 0.000 0.000 0.270 47 K C -0.666 175.885 176.600 -0.082 0.000 0.927 47 K CA 0.314 56.563 56.287 -0.063 0.000 0.706 47 K CB -1.365 31.100 32.500 -0.058 0.000 1.418 47 K HN 0.403 nan 8.250 nan 0.000 0.459 48 V N 0.641 120.508 119.914 -0.080 0.000 2.555 48 V HA 0.168 4.288 4.120 0.000 0.000 0.302 48 V C 0.364 176.437 176.094 -0.034 0.000 1.038 48 V CA -0.838 61.408 62.300 -0.089 0.000 0.887 48 V CB 1.811 33.561 31.823 -0.122 0.000 0.991 48 V HN 0.333 nan 8.190 nan 0.000 0.434 49 E N 3.886 124.071 120.200 -0.024 0.000 2.324 49 E HA 0.048 4.398 4.350 0.000 0.000 0.271 49 E C 0.228 176.843 176.600 0.025 0.000 1.028 49 E CA -0.136 56.263 56.400 -0.002 0.000 0.890 49 E CB 0.432 30.132 29.700 -0.000 0.000 1.004 49 E HN 0.742 nan 8.360 nan 0.000 0.431 50 N N 3.764 122.475 118.700 0.019 0.000 2.416 50 N HA 0.015 4.755 4.740 0.000 0.000 0.265 50 N C -1.255 174.281 175.510 0.043 0.000 1.195 50 N CA 0.255 53.323 53.050 0.030 0.000 0.943 50 N CB 0.604 39.098 38.487 0.011 0.000 1.115 50 N HN 0.283 nan 8.380 nan 0.000 0.481 51 T N 1.940 116.534 114.554 0.067 0.000 2.923 51 T HA 0.057 4.407 4.350 0.000 0.000 0.311 51 T C 0.705 175.463 174.700 0.097 0.000 1.183 51 T CA -0.611 61.533 62.100 0.073 0.000 1.020 51 T CB 1.843 70.754 68.868 0.071 0.000 1.165 51 T HN 0.614 nan 8.240 nan 0.000 0.482 52 E N 1.332 121.589 120.200 0.096 0.000 2.033 52 E HA -0.233 4.117 4.350 0.000 0.000 0.199 52 E C 1.569 178.243 176.600 0.125 0.000 1.011 52 E CA 2.088 58.557 56.400 0.115 0.000 0.815 52 E CB 0.030 29.794 29.700 0.105 0.000 0.755 52 E HN 0.687 nan 8.360 nan 0.000 0.451 53 E N 0.759 121.026 120.200 0.111 0.000 2.086 53 E HA -0.264 4.086 4.350 0.000 0.000 0.205 53 E C 1.816 178.515 176.600 0.166 0.000 1.027 53 E CA 2.128 58.603 56.400 0.124 0.000 0.830 53 E CB -0.249 29.513 29.700 0.103 0.000 0.751 53 E HN 0.213 nan 8.360 nan 0.000 0.456 54 N N 0.199 119.010 118.700 0.185 0.000 2.025 54 N HA -0.164 4.576 4.740 0.000 0.000 0.194 54 N C 1.828 177.489 175.510 0.251 0.000 1.044 54 N CA 1.605 54.829 53.050 0.289 0.000 0.851 54 N CB -0.413 38.237 38.487 0.272 0.000 1.036 54 N HN 0.200 nan 8.380 nan 0.000 0.422 55 R N 0.558 121.163 120.500 0.176 0.000 2.133 55 R HA -0.119 4.221 4.340 0.000 0.000 0.247 55 R C 2.263 178.642 176.300 0.132 0.000 1.151 55 R CA 1.130 57.310 56.100 0.134 0.000 0.971 55 R CB -0.177 30.201 30.300 0.130 0.000 0.866 55 R HN 0.283 nan 8.270 nan 0.000 0.447 56 R N 1.047 121.649 120.500 0.170 0.000 2.075 56 R HA -0.100 4.240 4.340 0.000 0.000 0.226 56 R C 1.942 178.338 176.300 0.160 0.000 1.114 56 R CA 1.338 57.581 56.100 0.239 0.000 0.972 56 R CB -0.017 30.425 30.300 0.238 0.000 0.869 56 R HN 0.306 nan 8.270 nan 0.000 0.437 57 Q N -0.355 119.520 119.800 0.124 0.000 2.061 57 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 57 Q C 1.890 177.737 176.000 -0.254 0.000 0.984 57 Q CA 2.193 58.027 55.803 0.052 0.000 0.846 57 Q CB -0.252 28.625 28.738 0.232 0.000 0.902 57 Q HN 0.291 nan 8.270 nan 0.000 0.421 58 F N 1.097 120.691 119.950 -0.594 0.000 2.126 58 F HA -0.201 4.326 4.527 0.000 0.000 0.299 58 F C 2.062 177.393 175.800 -0.783 0.000 1.096 58 F CA 1.555 58.932 58.000 -1.039 0.000 1.255 58 F CB 0.012 38.359 39.000 -1.088 0.000 0.997 58 F HN -0.100 nan 8.300 nan 0.000 0.479 59 R N 0.064 120.166 120.500 -0.663 0.000 2.096 59 R HA -0.173 4.167 4.340 0.000 0.000 0.235 59 R C 2.287 177.736 176.300 -1.419 0.000 1.127 59 R CA 1.539 56.940 56.100 -1.166 0.000 0.968 59 R CB -0.652 29.143 30.300 -0.841 0.000 0.861 59 R HN 0.412 nan 8.270 nan 0.000 0.440 60 E N 0.947 120.667 120.200 -0.800 0.000 2.118 60 E HA -0.208 4.142 4.350 0.000 0.000 0.195 60 E C 1.884 178.228 176.600 -0.427 0.000 0.992 60 E CA 1.107 57.237 56.400 -0.451 0.000 0.804 60 E CB -0.002 29.728 29.700 0.049 0.000 0.741 60 E HN 0.316 nan 8.360 nan 0.000 0.458 61 I N 0.694 120.937 120.570 -0.544 0.000 2.142 61 I HA -0.314 3.856 4.170 0.000 0.000 0.240 61 I C 2.410 178.229 176.117 -0.495 0.000 1.078 61 I CA 0.913 61.931 61.300 -0.471 0.000 1.343 61 I CB -0.205 37.442 38.000 -0.588 0.000 1.046 61 I HN 0.185 nan 8.210 nan 0.000 0.405 62 L N -0.217 120.481 121.223 -0.876 0.000 2.017 62 L HA -0.221 4.119 4.340 0.000 0.000 0.208 62 L C 2.505 179.152 176.870 -0.372 0.000 1.073 62 L CA 1.727 56.084 54.840 -0.805 0.000 0.745 62 L CB -0.646 40.631 42.059 -1.303 0.000 0.894 62 L HN 0.203 nan 8.230 nan 0.000 0.432 63 F N -0.288 119.413 119.950 -0.414 0.000 2.325 63 F HA -0.123 4.404 4.527 0.000 0.000 0.299 63 F C 2.634 178.359 175.800 -0.125 0.000 1.090 63 F CA 0.572 58.414 58.000 -0.264 0.000 1.392 63 F CB -0.279 38.478 39.000 -0.405 0.000 1.053 63 F HN 0.157 nan 8.300 nan 0.000 0.521 64 S N -0.236 115.484 115.700 0.033 0.000 2.650 64 S HA 0.059 4.529 4.470 0.000 0.000 0.219 64 S C 0.594 175.224 174.600 0.050 0.000 0.960 64 S CA -0.307 57.926 58.200 0.055 0.000 0.925 64 S CB -0.886 62.333 63.200 0.032 0.000 0.775 64 S HN 0.086 nan 8.310 nan 0.000 0.525 65 V N 2.607 122.560 119.914 0.066 0.000 3.139 65 V HA 0.091 4.211 4.120 0.000 0.000 0.307 65 V C 0.501 176.630 176.094 0.058 0.000 1.095 65 V CA -0.198 62.145 62.300 0.071 0.000 1.160 65 V CB 0.506 32.419 31.823 0.151 0.000 1.003 65 V HN 0.580 nan 8.190 nan 0.000 0.489 66 D N 3.130 123.551 120.400 0.035 0.000 2.571 66 D HA -0.069 4.571 4.640 0.000 0.000 0.231 66 D C 1.393 177.707 176.300 0.024 0.000 1.133 66 D CA 1.082 55.096 54.000 0.024 0.000 0.862 66 D CB 1.138 41.944 40.800 0.011 0.000 1.179 66 D HN 0.772 nan 8.370 nan 0.000 0.474 67 S N 1.970 117.684 115.700 0.024 0.000 2.440 67 S HA -0.281 4.189 4.470 0.000 0.000 0.240 67 S C 1.980 176.588 174.600 0.013 0.000 1.014 67 S CA 1.272 59.485 58.200 0.022 0.000 0.980 67 S CB -0.602 62.608 63.200 0.018 0.000 0.775 67 S HN 0.542 nan 8.310 nan 0.000 0.499 68 S N 1.462 117.165 115.700 0.004 0.000 2.440 68 S HA -0.139 4.331 4.470 0.000 0.000 0.240 68 S C 1.696 176.287 174.600 -0.014 0.000 1.014 68 S CA 0.902 59.099 58.200 -0.005 0.000 0.980 68 S CB -0.725 62.469 63.200 -0.010 0.000 0.775 68 S HN 0.413 nan 8.310 nan 0.000 0.499 69 I N 3.545 124.104 120.570 -0.018 0.000 2.248 69 I HA -0.184 3.986 4.170 0.000 0.000 0.248 69 I C 2.078 178.194 176.117 -0.001 0.000 1.107 69 I CA 0.960 62.239 61.300 -0.035 0.000 1.373 69 I CB -1.651 36.345 38.000 -0.007 0.000 1.055 69 I HN 0.455 nan 8.210 nan 0.000 0.418 70 N N 0.126 118.833 118.700 0.012 0.000 2.314 70 N HA -0.262 4.478 4.740 0.000 0.000 0.191 70 N C 1.627 177.141 175.510 0.008 0.000 1.007 70 N CA 1.135 54.193 53.050 0.013 0.000 0.883 70 N CB -0.061 38.430 38.487 0.008 0.000 0.969 70 N HN 0.612 nan 8.380 nan 0.000 0.441 71 Q N -0.815 118.989 119.800 0.006 0.000 2.354 71 Q HA 0.097 4.437 4.340 0.000 0.000 0.203 71 Q C 1.034 177.048 176.000 0.022 0.000 0.933 71 Q CA 0.616 56.424 55.803 0.008 0.000 0.901 71 Q CB 0.441 29.180 28.738 0.002 0.000 1.007 71 Q HN 0.236 nan 8.270 nan 0.000 0.495 72 S N -0.660 115.059 115.700 0.032 0.000 2.670 72 S HA 0.202 4.672 4.470 0.000 0.000 0.241 72 S C 0.301 174.970 174.600 0.116 0.000 1.077 72 S CA -0.255 57.997 58.200 0.087 0.000 0.899 72 S CB 0.996 64.237 63.200 0.068 0.000 0.835 72 S HN 0.082 nan 8.310 nan 0.000 0.481 73 I N 2.332 122.946 120.570 0.072 0.000 2.312 73 I HA 0.355 4.525 4.170 0.000 0.000 0.290 73 I C 1.361 177.479 176.117 0.001 0.000 1.008 73 I CA -0.162 61.176 61.300 0.064 0.000 1.226 73 I CB 0.632 38.715 38.000 0.139 0.000 1.371 73 I HN 0.225 nan 8.210 nan 0.000 0.468 74 G N 4.640 113.397 108.800 -0.072 0.000 2.662 74 G HA2 0.364 4.324 3.960 0.000 0.000 0.212 74 G HA3 0.364 4.324 3.960 0.000 0.000 0.212 74 G C 0.585 175.453 174.900 -0.053 0.000 1.141 74 G CA 0.348 45.398 45.100 -0.083 0.000 0.797 74 G HN 0.748 nan 8.290 nan 0.000 0.531 75 G N -1.387 107.393 108.800 -0.033 0.000 2.673 75 G HA2 0.478 4.438 3.960 0.000 0.000 0.292 75 G HA3 0.478 4.438 3.960 0.000 0.000 0.292 75 G C -2.101 172.897 174.900 0.163 0.000 1.450 75 G CA -0.385 44.769 45.100 0.090 0.000 0.837 75 G HN 0.326 nan 8.290 nan 0.000 0.505 76 V N 1.260 121.303 119.914 0.215 0.000 2.531 76 V HA 0.438 4.558 4.120 0.000 0.000 0.301 76 V C -0.196 175.975 176.094 0.129 0.000 1.034 76 V CA -0.592 61.798 62.300 0.149 0.000 0.865 76 V CB 1.627 33.440 31.823 -0.017 0.000 0.995 76 V HN 0.659 nan 8.190 nan 0.000 0.424 77 I N 5.941 126.612 120.570 0.167 0.000 2.337 77 I HA 0.331 4.501 4.170 0.000 0.000 0.291 77 I C -0.149 175.985 176.117 0.029 0.000 1.046 77 I CA 0.162 61.507 61.300 0.076 0.000 1.324 77 I CB 0.545 38.650 38.000 0.173 0.000 1.409 77 I HN 0.351 nan 8.210 nan 0.000 0.494 78 L N 5.666 126.848 121.223 -0.068 0.000 2.352 78 L HA 0.506 4.846 4.340 0.000 0.000 0.269 78 L C -0.418 176.501 176.870 0.083 0.000 1.034 78 L CA -0.800 54.050 54.840 0.018 0.000 0.806 78 L CB 1.408 43.424 42.059 -0.072 0.000 1.244 78 L HN 0.390 nan 8.230 nan 0.000 0.447 79 F N 0.351 120.320 119.950 0.030 0.000 2.404 79 F HA 0.232 4.759 4.527 0.000 0.000 0.339 79 F C 1.626 177.495 175.800 0.115 0.000 1.105 79 F CA -0.191 57.851 58.000 0.069 0.000 1.087 79 F CB 0.561 39.611 39.000 0.084 0.000 1.143 79 F HN 0.469 nan 8.300 nan 0.000 0.491 80 H N 4.124 122.718 119.070 -0.792 0.000 2.400 80 H HA -0.246 4.310 4.556 0.000 0.000 0.295 80 H C 1.751 176.941 175.328 -0.229 0.000 1.118 80 H CA 2.603 58.381 56.048 -0.449 0.000 1.256 80 H CB 0.156 29.624 29.762 -0.491 0.000 1.365 80 H HN 0.885 nan 8.280 nan 0.000 0.502 81 E N -0.305 119.681 120.200 -0.357 0.000 2.077 81 E HA -0.124 4.226 4.350 0.000 0.000 0.193 81 E C 1.957 178.609 176.600 0.088 0.000 0.989 81 E CA 1.701 58.112 56.400 0.019 0.000 0.800 81 E CB -0.386 29.430 29.700 0.193 0.000 0.746 81 E HN 0.288 nan 8.360 nan 0.000 0.452 82 T N 1.444 116.083 114.554 0.142 0.000 2.833 82 T HA -0.122 4.228 4.350 0.000 0.000 0.269 82 T C 1.661 176.418 174.700 0.095 0.000 1.054 82 T CA 1.066 63.308 62.100 0.236 0.000 1.135 82 T CB -0.259 68.803 68.868 0.324 0.000 0.869 82 T HN 0.099 nan 8.240 nan 0.000 0.466 83 L N 0.182 121.325 121.223 -0.135 0.000 2.450 83 L HA 0.027 4.368 4.340 0.000 0.000 0.224 83 L C 0.897 177.347 176.870 -0.700 0.000 1.149 83 L CA 1.464 56.037 54.840 -0.445 0.000 0.816 83 L CB -0.507 41.149 42.059 -0.672 0.000 0.932 83 L HN 0.339 nan 8.230 nan 0.000 0.449 84 Y N -1.971 118.255 120.300 -0.123 0.000 2.500 84 Y HA 0.312 4.862 4.550 0.000 0.000 0.246 84 Y C 0.949 176.763 175.900 -0.144 0.000 1.146 84 Y CA -0.612 57.408 58.100 -0.133 0.000 1.230 84 Y CB 0.212 38.574 38.460 -0.164 0.000 1.214 84 Y HN 0.140 nan 8.280 nan 0.000 0.526 85 Q N 0.954 120.693 119.800 -0.101 0.000 2.260 85 Q HA 0.374 4.714 4.340 0.000 0.000 0.238 85 Q C -0.619 174.960 176.000 -0.702 0.000 0.948 85 Q CA -0.325 55.304 55.803 -0.290 0.000 0.895 85 Q CB 1.354 29.974 28.738 -0.197 0.000 1.218 85 Q HN 0.113 nan 8.270 nan 0.000 0.470 86 K N 0.666 120.635 120.400 -0.719 0.000 2.340 86 K HA 0.182 4.502 4.320 0.000 0.000 0.244 86 K C -0.925 175.287 176.600 -0.647 0.000 0.973 86 K CA -0.787 55.104 56.287 -0.660 0.000 0.828 86 K CB 1.191 33.529 32.500 -0.270 0.000 1.226 86 K HN 0.576 nan 8.250 nan 0.000 0.437 87 D N -0.443 119.800 120.400 -0.263 0.000 2.325 87 D HA -0.012 4.628 4.640 0.000 0.000 0.262 87 D C 0.230 176.549 176.300 0.031 0.000 1.263 87 D CA -0.269 53.787 54.000 0.094 0.000 1.020 87 D CB 0.024 40.956 40.800 0.220 0.000 1.117 87 D HN 0.199 nan 8.370 nan 0.000 0.545 88 S N -1.428 114.320 115.700 0.080 0.000 2.720 88 S HA -0.024 4.446 4.470 0.000 0.000 0.222 88 S C 0.317 174.937 174.600 0.034 0.000 0.958 88 S CA 0.054 58.286 58.200 0.053 0.000 0.943 88 S CB -0.376 62.864 63.200 0.067 0.000 0.779 88 S HN 0.348 nan 8.310 nan 0.000 0.526 89 Q N -0.270 119.545 119.800 0.025 0.000 2.144 89 Q HA 0.270 4.610 4.340 0.000 0.000 0.305 89 Q C 0.803 176.801 176.000 -0.002 0.000 0.876 89 Q CA -0.157 55.656 55.803 0.015 0.000 1.130 89 Q CB 0.800 29.552 28.738 0.023 0.000 1.267 89 Q HN 0.406 nan 8.270 nan 0.000 0.433 90 G N 2.302 111.088 108.800 -0.024 0.000 2.244 90 G HA2 -0.360 3.600 3.960 0.000 0.000 0.274 90 G HA3 -0.360 3.600 3.960 0.000 0.000 0.274 90 G C 0.222 175.094 174.900 -0.046 0.000 1.002 90 G CA 1.185 46.258 45.100 -0.044 0.000 0.740 90 G HN 0.330 nan 8.290 nan 0.000 0.516 91 K N -0.032 120.350 120.400 -0.030 0.000 2.218 91 K HA 0.550 4.870 4.320 0.000 0.000 0.276 91 K C 0.750 177.315 176.600 -0.058 0.000 1.022 91 K CA -0.928 55.348 56.287 -0.018 0.000 0.946 91 K CB 0.287 32.800 32.500 0.022 0.000 1.000 91 K HN 0.149 nan 8.250 nan 0.000 0.468 92 L N 5.805 126.992 121.223 -0.060 0.000 2.418 92 L HA 0.024 4.364 4.340 0.000 0.000 0.274 92 L C 0.997 177.864 176.870 -0.006 0.000 1.135 92 L CA -0.468 54.310 54.840 -0.103 0.000 0.870 92 L CB 0.157 42.167 42.059 -0.081 0.000 1.154 92 L HN 0.797 nan 8.230 nan 0.000 0.462 93 F N 2.490 122.420 119.950 -0.034 0.000 2.111 93 F HA -0.288 4.239 4.527 0.000 0.000 0.300 93 F C 2.492 178.173 175.800 -0.198 0.000 1.088 93 F CA 1.936 59.900 58.000 -0.059 0.000 1.243 93 F CB -0.686 38.307 39.000 -0.011 0.000 0.996 93 F HN 0.583 nan 8.300 nan 0.000 0.483 94 R N 0.073 120.567 120.500 -0.009 0.000 2.189 94 R HA -0.091 4.249 4.340 0.000 0.000 0.223 94 R C 1.632 177.878 176.300 -0.089 0.000 1.092 94 R CA 1.562 57.583 56.100 -0.131 0.000 0.989 94 R CB -0.553 29.630 30.300 -0.195 0.000 0.876 94 R HN 0.123 nan 8.270 nan 0.000 0.457 95 N N 0.985 119.659 118.700 -0.044 0.000 2.333 95 N HA 0.034 4.774 4.740 0.000 0.000 0.178 95 N C 1.746 177.250 175.510 -0.010 0.000 1.018 95 N CA 0.988 54.021 53.050 -0.028 0.000 0.882 95 N CB -0.022 38.455 38.487 -0.017 0.000 0.984 95 N HN 0.251 nan 8.380 nan 0.000 0.434 96 I N 0.907 121.488 120.570 0.017 0.000 2.163 96 I HA -0.267 3.903 4.170 0.000 0.000 0.243 96 I C 1.867 177.976 176.117 -0.014 0.000 1.085 96 I CA 1.023 62.343 61.300 0.033 0.000 1.347 96 I CB -0.229 37.834 38.000 0.106 0.000 1.044 96 I HN 0.071 nan 8.210 nan 0.000 0.408 97 L N 0.284 121.461 121.223 -0.078 0.000 2.056 97 L HA -0.213 4.127 4.340 0.000 0.000 0.207 97 L C 2.561 179.398 176.870 -0.055 0.000 1.078 97 L CA 1.353 56.130 54.840 -0.106 0.000 0.749 97 L CB -0.541 41.384 42.059 -0.223 0.000 0.901 97 L HN 0.124 nan 8.230 nan 0.000 0.433 98 K N 0.395 120.763 120.400 -0.054 0.000 2.009 98 K HA -0.197 4.123 4.320 0.000 0.000 0.210 98 K C 2.015 178.606 176.600 -0.015 0.000 1.049 98 K CA 1.607 57.874 56.287 -0.033 0.000 0.929 98 K CB -0.007 32.474 32.500 -0.033 0.000 0.714 98 K HN 0.299 nan 8.250 nan 0.000 0.440 99 E N 0.351 120.545 120.200 -0.010 0.000 2.204 99 E HA -0.170 4.180 4.350 0.000 0.000 0.195 99 E C 0.542 177.145 176.600 0.004 0.000 0.990 99 E CA 1.094 57.493 56.400 -0.000 0.000 0.821 99 E CB 0.030 29.733 29.700 0.005 0.000 0.750 99 E HN 0.362 nan 8.360 nan 0.000 0.477 100 K N 0.141 120.544 120.400 0.005 0.000 2.745 100 K HA 0.254 4.574 4.320 0.000 0.000 0.223 100 K C 0.791 177.396 176.600 0.008 0.000 1.057 100 K CA 0.402 56.696 56.287 0.011 0.000 1.217 100 K CB 0.158 32.671 32.500 0.021 0.000 0.993 100 K HN 0.119 nan 8.250 nan 0.000 0.478 101 G N 1.598 110.400 108.800 0.004 0.000 2.180 101 G HA2 -0.292 3.668 3.960 0.000 0.000 0.263 101 G HA3 -0.292 3.668 3.960 0.000 0.000 0.263 101 G C 0.119 175.022 174.900 0.005 0.000 0.989 101 G CA 0.218 45.320 45.100 0.004 0.000 0.692 101 G HN 0.495 nan 8.290 nan 0.000 0.526 102 I N 0.987 121.559 120.570 0.003 0.000 2.365 102 I HA 0.330 4.500 4.170 0.000 0.000 0.291 102 I C 1.026 177.153 176.117 0.017 0.000 1.004 102 I CA -1.197 60.108 61.300 0.009 0.000 1.311 102 I CB 1.517 39.523 38.000 0.010 0.000 1.401 102 I HN -0.130 nan 8.210 nan 0.000 0.491 103 V N 6.987 126.936 119.914 0.057 0.000 2.599 103 V HA 0.041 4.161 4.120 0.000 0.000 0.300 103 V C 0.371 176.566 176.094 0.169 0.000 1.034 103 V CA -0.296 62.079 62.300 0.125 0.000 1.115 103 V CB 0.854 32.781 31.823 0.174 0.000 0.934 103 V HN 0.419 nan 8.190 nan 0.000 0.485 104 V N 4.102 124.038 119.914 0.037 0.000 2.435 104 V HA 0.779 4.899 4.120 0.000 0.000 0.290 104 V C 0.701 176.494 176.094 -0.501 0.000 1.030 104 V CA -0.029 62.182 62.300 -0.149 0.000 0.881 104 V CB 1.581 33.291 31.823 -0.188 0.000 0.983 104 V HN 1.053 nan 8.190 nan 0.000 0.445 105 G N 3.232 111.474 108.800 -0.930 0.000 2.454 105 G HA2 0.720 4.680 3.960 0.000 0.000 0.329 105 G HA3 0.720 4.680 3.960 0.000 0.000 0.329 105 G C -1.582 172.901 174.900 -0.695 0.000 1.177 105 G CA -0.547 43.644 45.100 -1.514 0.000 0.951 105 G HN 0.539 nan 8.290 nan 0.000 0.485 106 I N 0.030 120.268 120.570 -0.554 0.000 2.466 106 I HA 0.410 4.580 4.170 0.000 0.000 0.289 106 I C 0.137 176.152 176.117 -0.170 0.000 1.026 106 I CA -1.417 59.651 61.300 -0.386 0.000 1.078 106 I CB 1.866 39.460 38.000 -0.678 0.000 1.249 106 I HN 0.462 nan 8.210 nan 0.000 0.429 107 K N 7.083 127.459 120.400 -0.040 0.000 2.412 107 K HA 0.190 4.510 4.320 0.000 0.000 0.284 107 K C -0.342 176.303 176.600 0.075 0.000 1.046 107 K CA 0.199 56.525 56.287 0.065 0.000 0.999 107 K CB 0.464 33.055 32.500 0.152 0.000 0.941 107 K HN 0.837 nan 8.250 nan 0.000 0.474 108 L N 3.091 124.400 121.223 0.142 0.000 2.575 108 L HA 0.052 4.392 4.340 0.000 0.000 0.228 108 L C 0.798 177.801 176.870 0.221 0.000 1.075 108 L CA -0.218 54.776 54.840 0.257 0.000 0.867 108 L CB 0.027 42.365 42.059 0.465 0.000 1.097 108 L HN 0.802 nan 8.230 nan 0.000 0.485 109 D N 0.453 120.802 120.400 -0.084 0.000 2.358 109 D HA 0.014 4.654 4.640 0.000 0.000 0.244 109 D C -0.360 175.712 176.300 -0.380 0.000 1.163 109 D CA -0.211 53.322 54.000 -0.777 0.000 0.945 109 D CB 1.124 40.988 40.800 -1.560 0.000 1.152 109 D HN 0.194 nan 8.370 nan 0.000 0.451 110 Q N 0.258 119.815 119.800 -0.405 0.000 2.333 110 Q HA 0.477 4.817 4.340 0.000 0.000 0.365 110 Q C 0.131 176.023 176.000 -0.181 0.000 0.882 110 Q CA -0.862 54.838 55.803 -0.172 0.000 1.124 110 Q CB 1.089 29.792 28.738 -0.058 0.000 1.345 110 Q HN 0.824 nan 8.270 nan 0.000 0.409 111 G N -0.174 108.468 108.800 -0.264 0.000 2.629 111 G HA2 0.042 4.002 3.960 0.000 0.000 0.686 111 G HA3 0.042 4.002 3.960 0.000 0.000 0.686 111 G C -0.198 174.591 174.900 -0.185 0.000 1.232 111 G CA -0.708 44.280 45.100 -0.187 0.000 0.803 111 G HN 0.442 nan 8.290 nan 0.000 0.638 112 G N -0.754 107.968 108.800 -0.129 0.000 2.547 112 G HA2 0.982 4.942 3.960 0.000 0.000 0.291 112 G HA3 0.982 4.942 3.960 0.000 0.000 0.291 112 G C 0.166 175.032 174.900 -0.056 0.000 1.211 112 G CA 0.354 45.397 45.100 -0.094 0.000 0.950 112 G HN 2.254 nan 8.290 nan 0.000 0.504 113 A N 0.881 123.682 122.820 -0.032 0.000 2.465 113 A HA 0.761 5.081 4.320 0.000 0.000 0.292 113 A C -2.787 174.793 177.584 -0.006 0.000 1.041 113 A CA -1.180 50.848 52.037 -0.014 0.000 0.718 113 A CB 1.898 20.897 19.000 -0.002 0.000 1.266 113 A HN 0.536 nan 8.150 nan 0.000 0.403 114 P HA 0.260 nan 4.420 nan 0.000 0.268 114 P C -0.887 176.417 177.300 0.006 0.000 1.208 114 P CA -0.068 63.032 63.100 -0.001 0.000 0.777 114 P CB 0.694 32.393 31.700 -0.002 0.000 0.875 115 L N 1.974 123.201 121.223 0.007 0.000 2.353 115 L HA 0.448 4.788 4.340 0.000 0.000 0.270 115 L C 0.429 177.305 176.870 0.010 0.000 1.003 115 L CA -1.131 53.716 54.840 0.011 0.000 0.862 115 L CB 0.060 42.127 42.059 0.013 0.000 1.221 115 L HN 0.446 nan 8.230 nan 0.000 0.430 116 A N 2.804 125.630 122.820 0.010 0.000 2.507 116 A HA 0.466 4.786 4.320 0.000 0.000 0.235 116 A C 1.288 178.878 177.584 0.010 0.000 1.070 116 A CA 0.536 52.578 52.037 0.009 0.000 0.768 116 A CB -0.233 18.773 19.000 0.009 0.000 1.011 116 A HN 1.539 nan 8.150 nan 0.000 0.502 117 G N 0.824 109.630 108.800 0.010 0.000 2.305 117 G HA2 -0.124 3.836 3.960 0.000 0.000 0.287 117 G HA3 -0.124 3.836 3.960 0.000 0.000 0.287 117 G C 0.273 175.180 174.900 0.011 0.000 1.036 117 G CA 0.777 45.883 45.100 0.010 0.000 0.887 117 G HN 1.203 nan 8.290 nan 0.000 0.505 118 T N -0.567 113.993 114.554 0.011 0.000 2.907 118 T HA 0.492 4.842 4.350 0.000 0.000 0.292 118 T C 0.029 174.735 174.700 0.011 0.000 1.043 118 T CA -0.468 61.640 62.100 0.012 0.000 1.003 118 T CB 1.229 70.104 68.868 0.012 0.000 1.084 118 T HN 0.327 nan 8.240 nan 0.000 0.483 119 N N 2.376 121.084 118.700 0.012 0.000 2.508 119 N HA 0.129 4.869 4.740 0.000 0.000 0.253 119 N C 0.251 175.767 175.510 0.010 0.000 1.145 119 N CA 0.110 53.167 53.050 0.012 0.000 0.973 119 N CB -0.476 38.020 38.487 0.015 0.000 1.305 119 N HN 0.658 nan 8.380 nan 0.000 0.506 120 K N 0.147 120.552 120.400 0.007 0.000 3.193 120 K HA -0.261 4.060 4.320 0.000 0.000 0.294 120 K C -0.417 176.184 176.600 0.002 0.000 1.185 120 K CA 1.044 57.334 56.287 0.004 0.000 0.866 120 K CB -0.946 31.557 32.500 0.004 0.000 1.227 120 K HN 0.701 nan 8.250 nan 0.000 0.467 121 E N 0.343 120.545 120.200 0.004 0.000 2.369 121 E HA 0.231 4.581 4.350 0.000 0.000 0.255 121 E C 0.720 177.320 176.600 0.000 0.000 1.172 121 E CA 0.433 56.834 56.400 0.002 0.000 0.932 121 E CB 0.790 30.494 29.700 0.006 0.000 1.040 121 E HN 0.331 nan 8.360 nan 0.000 0.454 122 T N -1.949 112.605 114.554 -0.001 0.000 2.696 122 T HA 0.626 4.976 4.350 0.000 0.000 0.291 122 T C -0.384 174.320 174.700 0.007 0.000 1.095 122 T CA -0.952 61.147 62.100 -0.002 0.000 1.026 122 T CB 1.623 70.480 68.868 -0.017 0.000 1.390 122 T HN 0.497 nan 8.240 nan 0.000 0.513 123 T N -0.655 113.905 114.554 0.010 0.000 2.696 123 T HA 0.766 5.116 4.350 0.000 0.000 0.291 123 T C -1.281 173.429 174.700 0.018 0.000 1.095 123 T CA -0.681 61.442 62.100 0.038 0.000 1.026 123 T CB 1.110 70.016 68.868 0.064 0.000 1.390 123 T HN 0.616 nan 8.240 nan 0.000 0.513 124 I N 0.779 121.391 120.570 0.071 0.000 2.608 124 I HA 0.375 4.545 4.170 0.000 0.000 0.295 124 I C -0.280 175.858 176.117 0.034 0.000 1.049 124 I CA -0.486 60.786 61.300 -0.047 0.000 1.063 124 I CB 2.358 40.237 38.000 -0.202 0.000 1.248 124 I HN 0.596 nan 8.210 nan 0.000 0.424 125 Q N 2.856 122.603 119.800 -0.089 0.000 2.180 125 Q HA 0.732 5.072 4.340 0.000 0.000 0.241 125 Q C 0.507 176.502 176.000 -0.009 0.000 0.970 125 Q CA -0.259 55.561 55.803 0.029 0.000 0.919 125 Q CB 1.481 30.218 28.738 -0.003 0.000 1.222 125 Q HN 0.938 nan 8.270 nan 0.000 0.482 126 G N -0.540 108.379 108.800 0.199 0.000 2.672 126 G HA2 -0.179 3.781 3.960 0.000 0.000 0.197 126 G HA3 -0.179 3.781 3.960 0.000 0.000 0.197 126 G C 0.574 175.715 174.900 0.402 0.000 0.995 126 G CA -0.338 44.926 45.100 0.273 0.000 0.754 126 G HN 0.472 nan 8.290 nan 0.000 0.505 127 L N 1.052 122.498 121.223 0.372 0.000 2.217 127 L HA 0.163 4.503 4.340 0.000 0.000 0.211 127 L C 0.421 177.376 176.870 0.142 0.000 1.107 127 L CA 0.557 55.527 54.840 0.217 0.000 0.783 127 L CB -0.254 41.885 42.059 0.134 0.000 0.919 127 L HN 0.088 nan 8.230 nan 0.000 0.442 128 D N 0.785 121.258 120.400 0.123 0.000 2.371 128 D HA 0.252 4.892 4.640 0.000 0.000 0.256 128 D C 1.160 177.502 176.300 0.071 0.000 1.193 128 D CA 1.057 55.104 54.000 0.078 0.000 0.881 128 D CB 1.160 41.995 40.800 0.058 0.000 1.143 128 D HN 0.260 nan 8.370 nan 0.000 0.473 129 G N 1.970 110.802 108.800 0.053 0.000 2.162 129 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 129 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 129 G C 1.026 175.961 174.900 0.059 0.000 0.976 129 G CA 0.429 45.552 45.100 0.038 0.000 0.655 129 G HN 0.494 nan 8.290 nan 0.000 0.533 130 L N 1.231 122.511 121.223 0.094 0.000 2.012 130 L HA 0.047 4.387 4.340 0.000 0.000 0.210 130 L C 2.736 179.667 176.870 0.102 0.000 1.073 130 L CA 3.152 58.073 54.840 0.135 0.000 0.748 130 L CB -1.085 41.076 42.059 0.170 0.000 0.891 130 L HN 0.295 nan 8.230 nan 0.000 0.431 131 S N -0.540 115.199 115.700 0.065 0.000 2.377 131 S HA -0.276 4.194 4.470 0.000 0.000 0.224 131 S C 1.736 176.353 174.600 0.029 0.000 1.042 131 S CA 1.767 59.993 58.200 0.043 0.000 1.086 131 S CB -0.317 62.898 63.200 0.026 0.000 0.995 131 S HN 0.562 nan 8.310 nan 0.000 0.428 132 E N 0.813 121.020 120.200 0.011 0.000 2.065 132 E HA -0.172 4.178 4.350 0.000 0.000 0.201 132 E C 2.249 178.820 176.600 -0.048 0.000 1.016 132 E CA 1.373 57.763 56.400 -0.017 0.000 0.818 132 E CB -0.256 29.430 29.700 -0.023 0.000 0.749 132 E HN 0.381 nan 8.360 nan 0.000 0.453 133 R N -0.239 120.226 120.500 -0.058 0.000 2.094 133 R HA -0.149 4.191 4.340 0.000 0.000 0.239 133 R C 2.526 178.763 176.300 -0.105 0.000 1.137 133 R CA 1.682 57.681 56.100 -0.168 0.000 0.943 133 R CB -0.849 29.450 30.300 -0.003 0.000 0.850 133 R HN 0.272 nan 8.270 nan 0.000 0.433 134 C N -0.063 119.315 119.300 0.131 0.000 2.413 134 C HA -0.111 4.349 4.460 0.000 0.000 0.276 134 C C 2.923 177.987 174.990 0.124 0.000 1.248 134 C CA 0.791 59.944 59.018 0.226 0.000 1.742 134 C CB -1.049 26.783 27.740 0.153 0.000 2.017 134 C HN 0.634 nan 8.230 nan 0.000 0.481 135 A N -0.096 122.752 122.820 0.046 0.000 1.972 135 A HA -0.243 4.077 4.320 0.000 0.000 0.219 135 A C 2.057 179.650 177.584 0.014 0.000 1.169 135 A CA 2.164 54.218 52.037 0.028 0.000 0.635 135 A CB -0.556 18.449 19.000 0.008 0.000 0.810 135 A HN 0.661 nan 8.150 nan 0.000 0.446 136 Q N -1.678 118.096 119.800 -0.043 0.000 2.212 136 Q HA -0.076 4.264 4.340 0.000 0.000 0.199 136 Q C 1.529 177.543 176.000 0.024 0.000 0.950 136 Q CA 1.423 57.195 55.803 -0.053 0.000 0.863 136 Q CB -0.503 28.145 28.738 -0.149 0.000 0.944 136 Q HN 0.628 nan 8.270 nan 0.000 0.465 137 Y N 0.367 120.714 120.300 0.077 0.000 2.274 137 Y HA -0.089 4.461 4.550 0.000 0.000 0.290 137 Y C 2.109 178.015 175.900 0.010 0.000 1.145 137 Y CA 1.443 59.577 58.100 0.058 0.000 1.203 137 Y CB -0.301 38.188 38.460 0.049 0.000 0.984 137 Y HN 0.132 nan 8.280 nan 0.000 0.533 138 K N 0.742 121.248 120.400 0.178 0.000 2.103 138 K HA -0.098 4.222 4.320 0.000 0.000 0.204 138 K C 1.881 178.520 176.600 0.065 0.000 1.052 138 K CA 1.381 57.724 56.287 0.093 0.000 0.945 138 K CB -0.117 32.425 32.500 0.071 0.000 0.722 138 K HN 0.080 nan 8.250 nan 0.000 0.443 139 K N 0.239 120.676 120.400 0.062 0.000 2.147 139 K HA -0.085 4.235 4.320 0.000 0.000 0.205 139 K C 0.389 177.017 176.600 0.046 0.000 1.049 139 K CA 1.413 57.725 56.287 0.042 0.000 0.936 139 K CB 0.059 32.579 32.500 0.032 0.000 0.722 139 K HN 0.190 nan 8.250 nan 0.000 0.446 140 D N -0.353 120.089 120.400 0.070 0.000 2.325 140 D HA 0.071 4.711 4.640 0.000 0.000 0.234 140 D C 0.550 176.845 176.300 -0.008 0.000 1.122 140 D CA 0.441 54.471 54.000 0.050 0.000 0.850 140 D CB 0.437 41.298 40.800 0.101 0.000 0.921 140 D HN 0.345 nan 8.370 nan 0.000 0.513 141 G N 0.217 109.018 108.800 0.002 0.000 2.160 141 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 141 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 141 G C 0.337 175.210 174.900 -0.045 0.000 1.022 141 G CA 0.085 45.173 45.100 -0.020 0.000 0.741 141 G HN 0.296 nan 8.290 nan 0.000 0.508 142 V N -0.001 119.889 119.914 -0.040 0.000 2.785 142 V HA 0.487 4.607 4.120 0.000 0.000 0.300 142 V C 0.832 176.900 176.094 -0.043 0.000 1.062 142 V CA 0.159 62.400 62.300 -0.098 0.000 1.029 142 V CB 1.717 33.466 31.823 -0.124 0.000 1.024 142 V HN 0.254 nan 8.190 nan 0.000 0.477 143 D N 1.184 121.556 120.400 -0.046 0.000 2.502 143 D HA 0.199 4.839 4.640 0.000 0.000 0.232 143 D C -0.267 176.131 176.300 0.163 0.000 1.137 143 D CA 0.548 54.590 54.000 0.070 0.000 0.827 143 D CB 1.138 42.006 40.800 0.113 0.000 1.141 143 D HN 0.510 nan 8.370 nan 0.000 0.517 144 F N -0.469 119.478 119.950 -0.006 0.000 2.591 144 F HA 0.733 5.260 4.527 0.000 0.000 0.309 144 F C -0.199 175.611 175.800 0.018 0.000 1.098 144 F CA -1.159 56.843 58.000 0.004 0.000 0.937 144 F CB 1.367 40.368 39.000 0.002 0.000 1.250 144 F HN -0.210 nan 8.300 nan 0.000 0.447 145 G N 1.572 110.472 108.800 0.165 0.000 2.644 145 G HA2 0.652 4.612 3.960 0.000 0.000 0.307 145 G HA3 0.652 4.612 3.960 0.000 0.000 0.307 145 G C -2.052 173.082 174.900 0.390 0.000 1.250 145 G CA -1.105 44.090 45.100 0.159 0.000 0.996 145 G HN 0.824 nan 8.290 nan 0.000 0.489 146 K N -0.376 120.242 120.400 0.362 0.000 2.523 146 K HA 0.329 4.649 4.320 0.000 0.000 0.257 146 K C -2.275 174.453 176.600 0.213 0.000 0.932 146 K CA -0.801 55.685 56.287 0.332 0.000 0.812 146 K CB 2.730 35.370 32.500 0.234 0.000 1.326 146 K HN 0.595 nan 8.250 nan 0.000 0.433 147 W N 5.392 126.577 121.300 -0.192 0.000 3.042 147 W HA 0.381 5.041 4.660 0.000 0.000 0.337 147 W C -1.623 174.758 176.519 -0.230 0.000 1.086 147 W CA -0.576 56.516 57.345 -0.421 0.000 1.236 147 W CB 1.650 30.385 29.460 -1.208 0.000 1.381 147 W HN 0.672 nan 8.180 nan 0.000 0.472 148 R N 4.206 124.548 120.500 -0.264 0.000 2.393 148 R HA 0.679 5.019 4.340 0.000 0.000 0.315 148 R C -0.845 175.356 176.300 -0.165 0.000 0.952 148 R CA -0.178 55.850 56.100 -0.120 0.000 0.842 148 R CB 1.323 31.549 30.300 -0.123 0.000 1.163 148 R HN 0.418 nan 8.270 nan 0.000 0.450 149 A N 3.468 126.286 122.820 -0.003 0.000 2.306 149 A HA 0.581 4.901 4.320 0.000 0.000 0.330 149 A C -0.889 176.687 177.584 -0.015 0.000 1.146 149 A CA -0.655 51.383 52.037 0.001 0.000 0.827 149 A CB 1.680 20.731 19.000 0.085 0.000 1.178 149 A HN 0.494 nan 8.150 nan 0.000 0.490 150 V N 3.529 123.428 119.914 -0.025 0.000 2.326 150 V HA 0.331 4.451 4.120 0.000 0.000 0.281 150 V C -0.904 175.181 176.094 -0.015 0.000 1.015 150 V CA -0.467 61.818 62.300 -0.025 0.000 0.823 150 V CB 0.797 32.594 31.823 -0.042 0.000 1.009 150 V HN 0.673 nan 8.190 nan 0.000 0.436 151 L N 5.912 127.128 121.223 -0.012 0.000 2.334 151 L HA 0.742 5.082 4.340 0.000 0.000 0.273 151 L C 0.220 177.075 176.870 -0.025 0.000 1.013 151 L CA -0.300 54.532 54.840 -0.014 0.000 0.816 151 L CB 1.862 43.914 42.059 -0.012 0.000 1.278 151 L HN 0.782 nan 8.230 nan 0.000 0.431 152 R N 2.143 122.625 120.500 -0.030 0.000 2.888 152 R HA 0.768 5.108 4.340 0.000 0.000 0.264 152 R C -1.271 174.984 176.300 -0.075 0.000 1.045 152 R CA -0.846 55.228 56.100 -0.044 0.000 0.962 152 R CB 1.731 32.019 30.300 -0.019 0.000 1.210 152 R HN 0.445 nan 8.270 nan 0.000 0.479 153 I N 1.196 121.696 120.570 -0.117 0.000 2.354 153 I HA 0.624 4.794 4.170 0.000 0.000 0.286 153 I C -0.338 175.746 176.117 -0.055 0.000 1.007 153 I CA -0.470 60.716 61.300 -0.190 0.000 1.167 153 I CB 1.416 39.069 38.000 -0.579 0.000 1.320 153 I HN 0.945 nan 8.210 nan 0.000 0.458 154 A N 4.634 127.452 122.820 -0.003 0.000 2.483 154 A HA 0.360 4.680 4.320 0.000 0.000 0.306 154 A C -1.543 176.069 177.584 0.047 0.000 1.137 154 A CA -0.668 51.392 52.037 0.038 0.000 0.626 154 A CB 0.864 19.882 19.000 0.029 0.000 1.352 154 A HN 0.523 nan 8.150 nan 0.000 0.508 155 D N 0.813 121.239 120.400 0.043 0.000 2.412 155 D HA 0.306 4.946 4.640 0.000 0.000 0.257 155 D C 0.225 176.545 176.300 0.034 0.000 1.217 155 D CA 1.437 55.461 54.000 0.040 0.000 0.897 155 D CB -0.010 40.809 40.800 0.032 0.000 1.132 155 D HN 0.517 nan 8.370 nan 0.000 0.493 156 Q N 0.890 120.713 119.800 0.038 0.000 2.475 156 Q HA -0.210 4.130 4.340 0.000 0.000 0.280 156 Q C -0.930 175.089 176.000 0.032 0.000 1.234 156 Q CA 0.575 56.398 55.803 0.034 0.000 0.873 156 Q CB -1.776 26.977 28.738 0.026 0.000 1.256 156 Q HN 0.502 nan 8.270 nan 0.000 0.475 157 C N -0.490 118.830 119.300 0.034 0.000 2.898 157 C HA 0.648 5.108 4.460 0.000 0.000 0.304 157 C C -2.272 172.731 174.990 0.021 0.000 1.237 157 C CA -1.555 57.476 59.018 0.022 0.000 1.529 157 C CB 1.719 29.465 27.740 0.011 0.000 2.021 157 C HN 0.161 nan 8.230 nan 0.000 0.474 158 P HA 0.245 nan 4.420 nan 0.000 0.279 158 P C -0.228 177.089 177.300 0.029 0.000 1.239 158 P CA 0.357 63.465 63.100 0.013 0.000 0.789 158 P CB 0.914 32.617 31.700 0.006 0.000 0.933 159 S N 1.254 116.968 115.700 0.024 0.000 2.645 159 S HA 0.193 4.663 4.470 0.000 0.000 0.266 159 S C 1.360 175.976 174.600 0.026 0.000 1.258 159 S CA -0.261 57.955 58.200 0.028 0.000 0.990 159 S CB 0.110 63.324 63.200 0.023 0.000 0.967 159 S HN 0.353 nan 8.310 nan 0.000 0.556 160 S N 0.516 116.233 115.700 0.027 0.000 2.368 160 S HA -0.112 4.358 4.470 0.000 0.000 0.225 160 S C 1.751 176.363 174.600 0.020 0.000 1.030 160 S CA 1.209 59.424 58.200 0.024 0.000 0.999 160 S CB -0.844 62.370 63.200 0.024 0.000 0.844 160 S HN 0.670 nan 8.310 nan 0.000 0.459 161 L N 1.908 123.142 121.223 0.020 0.000 2.046 161 L HA -0.002 4.338 4.340 0.000 0.000 0.208 161 L C 2.322 179.203 176.870 0.019 0.000 1.077 161 L CA 1.836 56.688 54.840 0.019 0.000 0.747 161 L CB -0.855 41.215 42.059 0.018 0.000 0.896 161 L HN 0.247 nan 8.230 nan 0.000 0.432 162 A N -0.501 122.330 122.820 0.018 0.000 1.930 162 A HA -0.101 4.219 4.320 0.000 0.000 0.217 162 A C 2.237 179.830 177.584 0.016 0.000 1.175 162 A CA 1.861 53.909 52.037 0.017 0.000 0.627 162 A CB -0.787 18.222 19.000 0.014 0.000 0.815 162 A HN 0.509 nan 8.150 nan 0.000 0.443 163 I N -0.091 120.487 120.570 0.014 0.000 2.286 163 I HA -0.282 3.888 4.170 0.000 0.000 0.245 163 I C 2.826 178.946 176.117 0.005 0.000 1.104 163 I CA 1.629 62.934 61.300 0.008 0.000 1.397 163 I CB -0.265 37.739 38.000 0.007 0.000 1.072 163 I HN 0.593 nan 8.210 nan 0.000 0.417 164 Q N 1.229 121.034 119.800 0.009 0.000 2.124 164 Q HA -0.300 4.040 4.340 0.000 0.000 0.202 164 Q C 1.973 177.979 176.000 0.009 0.000 0.977 164 Q CA 2.194 58.002 55.803 0.009 0.000 0.850 164 Q CB -0.139 28.607 28.738 0.014 0.000 0.901 164 Q HN 0.528 nan 8.270 nan 0.000 0.429 165 E N 0.762 120.972 120.200 0.017 0.000 2.086 165 E HA -0.088 4.262 4.350 0.000 0.000 0.190 165 E C 1.755 178.371 176.600 0.027 0.000 0.975 165 E CA 1.248 57.662 56.400 0.024 0.000 0.813 165 E CB -0.146 29.571 29.700 0.030 0.000 0.768 165 E HN 0.399 nan 8.360 nan 0.000 0.457 166 N N 0.555 119.275 118.700 0.033 0.000 2.205 166 N HA -0.193 4.547 4.740 0.000 0.000 0.186 166 N C 1.660 177.173 175.510 0.005 0.000 1.015 166 N CA 1.329 54.410 53.050 0.052 0.000 0.862 166 N CB -0.210 38.308 38.487 0.052 0.000 0.986 166 N HN 0.326 nan 8.380 nan 0.000 0.429 167 A N 2.028 124.832 122.820 -0.026 0.000 1.858 167 A HA -0.125 4.195 4.320 0.000 0.000 0.216 167 A C 2.053 179.563 177.584 -0.124 0.000 1.190 167 A CA 1.199 53.192 52.037 -0.074 0.000 0.617 167 A CB -0.482 18.479 19.000 -0.065 0.000 0.827 167 A HN 0.298 nan 8.150 nan 0.000 0.443 168 N N 0.324 118.971 118.700 -0.087 0.000 2.188 168 N HA -0.114 4.626 4.740 0.000 0.000 0.184 168 N C 1.953 177.344 175.510 -0.199 0.000 1.018 168 N CA 1.365 54.335 53.050 -0.133 0.000 0.858 168 N CB -0.370 38.124 38.487 0.011 0.000 0.989 168 N HN 0.491 nan 8.380 nan 0.000 0.426 169 A N 1.721 124.472 122.820 -0.115 0.000 1.898 169 A HA -0.048 4.272 4.320 0.000 0.000 0.216 169 A C 2.400 179.734 177.584 -0.417 0.000 1.181 169 A CA 0.792 52.729 52.037 -0.166 0.000 0.620 169 A CB -0.772 18.265 19.000 0.060 0.000 0.819 169 A HN 0.157 nan 8.150 nan 0.000 0.442 170 L N -0.743 120.285 121.223 -0.326 0.000 2.043 170 L HA -0.267 4.073 4.340 0.000 0.000 0.212 170 L C 3.071 179.754 176.870 -0.312 0.000 1.075 170 L CA 1.269 55.871 54.840 -0.396 0.000 0.752 170 L CB -0.422 41.527 42.059 -0.184 0.000 0.891 170 L HN 0.469 nan 8.230 nan 0.000 0.432 171 A N -0.706 121.874 122.820 -0.399 0.000 1.872 171 A HA -0.136 4.184 4.320 0.000 0.000 0.214 171 A C 2.365 179.637 177.584 -0.520 0.000 1.187 171 A CA 0.906 52.635 52.037 -0.513 0.000 0.614 171 A CB -0.341 18.179 19.000 -0.800 0.000 0.826 171 A HN 0.209 nan 8.150 nan 0.000 0.442 172 R N -0.991 119.189 120.500 -0.532 0.000 2.097 172 R HA -0.211 4.129 4.340 0.000 0.000 0.236 172 R C 2.123 178.301 176.300 -0.204 0.000 1.135 172 R CA 2.064 58.016 56.100 -0.247 0.000 0.934 172 R CB -1.314 28.904 30.300 -0.137 0.000 0.846 172 R HN 0.807 nan 8.270 nan 0.000 0.431 173 Y N 0.841 120.843 120.300 -0.498 0.000 2.483 173 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 173 Y C 1.955 177.686 175.900 -0.282 0.000 1.143 173 Y CA 1.088 58.908 58.100 -0.466 0.000 1.289 173 Y CB -0.147 37.768 38.460 -0.908 0.000 0.983 173 Y HN 0.082 nan 8.280 nan 0.000 0.556 174 A N -0.380 122.169 122.820 -0.452 0.000 1.898 174 A HA -0.101 4.219 4.320 0.000 0.000 0.214 174 A C 2.458 179.855 177.584 -0.313 0.000 1.183 174 A CA 1.330 53.045 52.037 -0.536 0.000 0.622 174 A CB -1.242 17.596 19.000 -0.270 0.000 0.824 174 A HN 0.511 nan 8.150 nan 0.000 0.444 175 S N -0.260 115.330 115.700 -0.183 0.000 2.356 175 S HA -0.116 4.354 4.470 0.000 0.000 0.223 175 S C 1.909 176.469 174.600 -0.066 0.000 1.032 175 S CA 1.518 59.681 58.200 -0.061 0.000 1.005 175 S CB -0.478 62.734 63.200 0.020 0.000 0.867 175 S HN 0.458 nan 8.310 nan 0.000 0.449 176 I N 0.783 121.298 120.570 -0.092 0.000 2.286 176 I HA -0.162 4.008 4.170 0.000 0.000 0.245 176 I C 2.628 178.700 176.117 -0.074 0.000 1.104 176 I CA 0.728 61.997 61.300 -0.052 0.000 1.397 176 I CB -0.498 37.489 38.000 -0.022 0.000 1.072 176 I HN 0.402 nan 8.210 nan 0.000 0.417 177 C N 0.518 119.712 119.300 -0.177 0.000 2.393 177 C HA -0.229 4.231 4.460 0.000 0.000 0.276 177 C C 2.876 177.822 174.990 -0.073 0.000 1.215 177 C CA 1.124 60.055 59.018 -0.145 0.000 1.743 177 C CB -1.169 26.382 27.740 -0.315 0.000 2.044 177 C HN 0.519 nan 8.230 nan 0.000 0.464 178 Q N -0.395 119.361 119.800 -0.074 0.000 2.152 178 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 178 Q C 2.199 178.198 176.000 -0.003 0.000 0.985 178 Q CA 1.282 57.077 55.803 -0.013 0.000 0.863 178 Q CB -0.332 28.417 28.738 0.019 0.000 0.904 178 Q HN 0.676 nan 8.270 nan 0.000 0.422 179 Q N 0.040 119.836 119.800 -0.006 0.000 2.437 179 Q HA -0.017 4.323 4.340 0.000 0.000 0.210 179 Q C 0.665 176.668 176.000 0.005 0.000 0.972 179 Q CA 0.743 56.547 55.803 0.001 0.000 0.903 179 Q CB 0.143 28.884 28.738 0.004 0.000 0.967 179 Q HN 0.399 nan 8.270 nan 0.000 0.486 180 N N -0.978 117.727 118.700 0.008 0.000 2.282 180 N HA 0.127 4.867 4.740 0.000 0.000 0.240 180 N C 0.353 175.880 175.510 0.029 0.000 1.182 180 N CA 0.611 53.674 53.050 0.021 0.000 0.874 180 N CB 1.533 40.042 38.487 0.036 0.000 1.126 180 N HN 0.254 nan 8.380 nan 0.000 0.516 181 G N 0.993 109.806 108.800 0.023 0.000 2.143 181 G HA2 -0.246 3.714 3.960 0.000 0.000 0.249 181 G HA3 -0.246 3.714 3.960 0.000 0.000 0.249 181 G C -0.112 174.815 174.900 0.045 0.000 0.981 181 G CA -0.011 45.107 45.100 0.030 0.000 0.665 181 G HN 0.253 nan 8.290 nan 0.000 0.528 182 L N 0.281 121.530 121.223 0.042 0.000 2.325 182 L HA 0.648 4.988 4.340 0.000 0.000 0.278 182 L C 0.560 177.469 176.870 0.064 0.000 1.023 182 L CA -1.283 53.594 54.840 0.062 0.000 0.811 182 L CB 2.081 44.171 42.059 0.052 0.000 1.249 182 L HN -0.091 nan 8.230 nan 0.000 0.431 183 V N 4.669 124.658 119.914 0.125 0.000 2.432 183 V HA 0.205 4.325 4.120 0.000 0.000 0.271 183 V C -1.876 174.277 176.094 0.098 0.000 1.046 183 V CA -1.370 60.987 62.300 0.095 0.000 0.945 183 V CB 1.307 33.183 31.823 0.088 0.000 0.992 183 V HN 0.560 nan 8.190 nan 0.000 0.471 184 P HA 0.251 nan 4.420 nan 0.000 0.276 184 P C -0.529 176.838 177.300 0.111 0.000 1.243 184 P CA -0.046 63.035 63.100 -0.032 0.000 0.768 184 P CB 0.851 32.344 31.700 -0.343 0.000 0.856 185 I N 3.860 124.582 120.570 0.254 0.000 2.325 185 I HA 0.153 4.323 4.170 0.000 0.000 0.291 185 I C 0.413 176.682 176.117 0.255 0.000 1.019 185 I CA -0.798 60.612 61.300 0.184 0.000 1.302 185 I CB 1.323 39.440 38.000 0.195 0.000 1.401 185 I HN 0.028 nan 8.210 nan 0.000 0.485 186 V N 6.818 126.823 119.914 0.152 0.000 2.364 186 V HA 0.173 4.293 4.120 0.000 0.000 0.272 186 V C 0.256 176.399 176.094 0.081 0.000 1.036 186 V CA -0.392 61.993 62.300 0.141 0.000 0.880 186 V CB 1.307 33.138 31.823 0.013 0.000 0.991 186 V HN 0.744 nan 8.190 nan 0.000 0.460 187 E N 8.037 128.299 120.200 0.103 0.000 2.256 187 E HA 0.408 4.758 4.350 0.000 0.000 0.243 187 E C -2.727 173.908 176.600 0.059 0.000 0.925 187 E CA -1.943 54.499 56.400 0.071 0.000 0.748 187 E CB 1.804 31.551 29.700 0.078 0.000 1.206 187 E HN 0.424 nan 8.360 nan 0.000 0.428 188 P HA 0.193 nan 4.420 nan 0.000 0.238 188 P C -1.071 176.243 177.300 0.025 0.000 1.758 188 P CA -0.333 62.782 63.100 0.026 0.000 1.142 188 P CB 0.473 32.173 31.700 0.000 0.000 1.722 189 E N 2.394 122.608 120.200 0.023 0.000 2.289 189 E HA 0.217 4.567 4.350 0.000 0.000 0.278 189 E C -0.793 175.812 176.600 0.008 0.000 1.032 189 E CA -0.666 55.747 56.400 0.023 0.000 0.854 189 E CB 0.795 30.506 29.700 0.019 0.000 1.046 189 E HN 0.016 nan 8.360 nan 0.000 0.409 190 V N 6.839 126.758 119.914 0.008 0.000 2.284 190 V HA 0.069 4.189 4.120 0.000 0.000 0.260 190 V C 0.228 176.317 176.094 -0.008 0.000 1.084 190 V CA -0.616 61.676 62.300 -0.013 0.000 0.894 190 V CB -0.034 31.773 31.823 -0.026 0.000 1.119 190 V HN 0.752 nan 8.190 nan 0.000 0.484 191 I N 8.824 129.389 120.570 -0.008 0.000 3.229 191 I HA -0.085 4.085 4.170 0.000 0.000 0.341 191 I C -1.063 175.073 176.117 0.032 0.000 1.181 191 I CA -0.725 60.573 61.300 -0.004 0.000 1.491 191 I CB 0.230 38.224 38.000 -0.010 0.000 1.281 191 I HN 0.457 nan 8.210 nan 0.000 0.524 192 P HA 0.086 nan 4.420 nan 0.000 0.257 192 P C -0.465 176.913 177.300 0.131 0.000 1.241 192 P CA -0.142 63.017 63.100 0.099 0.000 0.816 192 P CB 0.075 31.770 31.700 -0.007 0.000 1.150 193 D N 0.962 121.413 120.400 0.085 0.000 2.571 193 D HA 0.331 4.971 4.640 0.000 0.000 0.231 193 D C 1.430 177.842 176.300 0.188 0.000 1.133 193 D CA 1.891 55.951 54.000 0.100 0.000 0.862 193 D CB -0.175 40.659 40.800 0.057 0.000 1.179 193 D HN 0.253 nan 8.370 nan 0.000 0.474 194 G N 1.846 110.720 108.800 0.123 0.000 2.462 194 G HA2 0.011 3.971 3.960 0.000 0.000 0.685 194 G HA3 0.011 3.971 3.960 0.000 0.000 0.685 194 G C -0.338 174.528 174.900 -0.056 0.000 1.295 194 G CA -0.067 45.097 45.100 0.108 0.000 0.941 194 G HN 0.549 nan 8.290 nan 0.000 0.554 195 D N -0.952 119.430 120.400 -0.029 0.000 2.440 195 D HA 0.076 4.716 4.640 0.000 0.000 0.216 195 D C 1.038 177.275 176.300 -0.104 0.000 1.150 195 D CA 0.382 54.321 54.000 -0.100 0.000 0.832 195 D CB -0.710 40.077 40.800 -0.022 0.000 0.992 195 D HN 0.924 nan 8.370 nan 0.000 0.502 196 H N 0.587 119.699 119.070 0.069 0.000 2.983 196 H HA 0.144 4.700 4.556 0.000 0.000 0.361 196 H C -0.027 175.360 175.328 0.099 0.000 1.145 196 H CA 0.281 56.394 56.048 0.109 0.000 1.404 196 H CB 0.460 30.249 29.762 0.045 0.000 1.356 196 H HN 0.104 nan 8.280 nan 0.000 0.612 197 D N 1.194 121.742 120.400 0.246 0.000 2.530 197 D HA 0.015 4.655 4.640 0.000 0.000 0.282 197 D C 1.484 177.881 176.300 0.161 0.000 1.204 197 D CA -0.815 53.293 54.000 0.180 0.000 1.093 197 D CB 0.390 41.326 40.800 0.226 0.000 1.154 197 D HN 0.454 nan 8.370 nan 0.000 0.593 198 L N -0.520 120.711 121.223 0.013 0.000 2.083 198 L HA -0.089 4.251 4.340 0.000 0.000 0.209 198 L C 2.114 178.999 176.870 0.023 0.000 1.083 198 L CA 1.785 56.538 54.840 -0.145 0.000 0.752 198 L CB -0.674 41.018 42.059 -0.612 0.000 0.899 198 L HN 0.581 nan 8.230 nan 0.000 0.433 199 E N -1.395 118.863 120.200 0.097 0.000 2.072 199 E HA -0.310 4.040 4.350 0.000 0.000 0.191 199 E C 2.143 178.867 176.600 0.207 0.000 0.985 199 E CA 1.167 57.645 56.400 0.130 0.000 0.801 199 E CB -0.224 29.544 29.700 0.114 0.000 0.750 199 E HN 0.653 nan 8.360 nan 0.000 0.452 200 H N 0.576 119.699 119.070 0.089 0.000 2.421 200 H HA -0.116 4.440 4.556 0.000 0.000 0.298 200 H C 2.218 177.595 175.328 0.082 0.000 1.087 200 H CA 1.489 57.582 56.048 0.075 0.000 1.330 200 H CB -0.807 28.995 29.762 0.067 0.000 1.388 200 H HN 0.278 nan 8.280 nan 0.000 0.526 201 C N 0.169 119.539 119.300 0.118 0.000 2.457 201 C HA -0.050 4.410 4.460 0.000 0.000 0.278 201 C C 2.742 177.766 174.990 0.057 0.000 1.309 201 C CA 1.326 60.348 59.018 0.007 0.000 1.735 201 C CB -1.003 26.780 27.740 0.072 0.000 1.992 201 C HN 0.694 nan 8.230 nan 0.000 0.493 202 Q N -1.291 118.568 119.800 0.099 0.000 2.046 202 Q HA -0.228 4.112 4.340 0.000 0.000 0.200 202 Q C 2.071 178.157 176.000 0.143 0.000 0.975 202 Q CA 1.999 57.860 55.803 0.098 0.000 0.836 202 Q CB -0.512 28.282 28.738 0.093 0.000 0.896 202 Q HN 0.869 nan 8.270 nan 0.000 0.428 203 Y N 0.093 120.437 120.300 0.074 0.000 2.224 203 Y HA -0.214 4.336 4.550 0.000 0.000 0.289 203 Y C 1.950 177.887 175.900 0.063 0.000 1.146 203 Y CA 1.439 59.586 58.100 0.078 0.000 1.182 203 Y CB 0.064 38.591 38.460 0.111 0.000 0.983 203 Y HN -0.054 nan 8.280 nan 0.000 0.524 204 V N -0.930 119.125 119.914 0.234 0.000 2.591 204 V HA -0.228 3.892 4.120 0.000 0.000 0.249 204 V C 2.139 178.232 176.094 -0.001 0.000 1.053 204 V CA 2.180 64.541 62.300 0.101 0.000 1.068 204 V CB -0.679 31.158 31.823 0.024 0.000 0.689 204 V HN 0.443 nan 8.190 nan 0.000 0.462 205 T N -0.321 114.235 114.554 0.004 0.000 2.777 205 T HA -0.164 4.186 4.350 0.000 0.000 0.266 205 T C 1.786 176.482 174.700 -0.007 0.000 1.040 205 T CA 1.462 63.564 62.100 0.004 0.000 1.141 205 T CB -0.183 68.700 68.868 0.024 0.000 0.868 205 T HN 0.565 nan 8.240 nan 0.000 0.444 206 E N 0.940 121.123 120.200 -0.028 0.000 2.097 206 E HA -0.187 4.163 4.350 0.000 0.000 0.196 206 E C 2.283 178.831 176.600 -0.086 0.000 1.000 206 E CA 0.967 57.335 56.400 -0.053 0.000 0.804 206 E CB -0.100 29.545 29.700 -0.092 0.000 0.740 206 E HN 0.373 nan 8.360 nan 0.000 0.454 207 K N 0.901 121.215 120.400 -0.144 0.000 2.026 207 K HA -0.145 4.175 4.320 0.000 0.000 0.208 207 K C 2.163 178.735 176.600 -0.047 0.000 1.048 207 K CA 1.149 57.361 56.287 -0.126 0.000 0.929 207 K CB -0.030 32.380 32.500 -0.150 0.000 0.713 207 K HN -0.014 nan 8.250 nan 0.000 0.439 208 V N 2.050 121.947 119.914 -0.028 0.000 2.261 208 V HA -0.271 3.849 4.120 0.000 0.000 0.246 208 V C 2.413 178.509 176.094 0.003 0.000 1.047 208 V CA 1.664 63.958 62.300 -0.010 0.000 1.015 208 V CB -0.370 31.450 31.823 -0.006 0.000 0.642 208 V HN 0.323 nan 8.190 nan 0.000 0.446 209 L N 0.097 121.339 121.223 0.032 0.000 2.042 209 L HA -0.184 4.156 4.340 0.000 0.000 0.210 209 L C 2.758 179.710 176.870 0.137 0.000 1.076 209 L CA 1.648 56.553 54.840 0.108 0.000 0.749 209 L CB -0.966 41.175 42.059 0.137 0.000 0.893 209 L HN 0.379 nan 8.230 nan 0.000 0.432 210 A N 0.125 122.985 122.820 0.066 0.000 1.940 210 A HA -0.193 4.127 4.320 0.000 0.000 0.219 210 A C 2.505 180.119 177.584 0.050 0.000 1.176 210 A CA 1.977 54.050 52.037 0.059 0.000 0.631 210 A CB -0.598 18.407 19.000 0.008 0.000 0.814 210 A HN 0.438 nan 8.150 nan 0.000 0.446 211 A N -0.883 121.949 122.820 0.018 0.000 1.898 211 A HA 0.149 4.469 4.320 0.000 0.000 0.214 211 A C 2.203 179.770 177.584 -0.029 0.000 1.183 211 A CA 1.335 53.372 52.037 0.000 0.000 0.622 211 A CB -0.844 18.151 19.000 -0.009 0.000 0.824 211 A HN 0.323 nan 8.150 nan 0.000 0.444 212 V N -1.005 118.868 119.914 -0.069 0.000 2.231 212 V HA -0.336 3.784 4.120 0.000 0.000 0.248 212 V C 2.406 178.340 176.094 -0.267 0.000 1.054 212 V CA 2.347 64.527 62.300 -0.200 0.000 1.015 212 V CB -1.096 30.550 31.823 -0.295 0.000 0.638 212 V HN 0.664 nan 8.190 nan 0.000 0.444 213 Y N 0.385 120.671 120.300 -0.024 0.000 2.224 213 Y HA -0.239 4.311 4.550 0.000 0.000 0.289 213 Y C 2.460 178.353 175.900 -0.011 0.000 1.146 213 Y CA 2.051 60.139 58.100 -0.019 0.000 1.182 213 Y CB -0.436 38.015 38.460 -0.015 0.000 0.983 213 Y HN 0.190 nan 8.280 nan 0.000 0.524 214 K N 0.571 121.025 120.400 0.090 0.000 2.211 214 K HA -0.064 4.256 4.320 0.000 0.000 0.203 214 K C 2.007 178.623 176.600 0.027 0.000 1.050 214 K CA 1.148 57.468 56.287 0.055 0.000 0.945 214 K CB -0.364 32.160 32.500 0.040 0.000 0.732 214 K HN 0.194 nan 8.250 nan 0.000 0.451 215 A N 0.319 123.136 122.820 -0.006 0.000 1.872 215 A HA -0.028 4.292 4.320 0.000 0.000 0.214 215 A C 1.852 179.450 177.584 0.023 0.000 1.187 215 A CA 1.036 53.083 52.037 0.016 0.000 0.614 215 A CB -0.584 18.385 19.000 -0.052 0.000 0.826 215 A HN 0.249 nan 8.150 nan 0.000 0.442 216 L N 0.653 121.833 121.223 -0.072 0.000 2.021 216 L HA -0.254 4.086 4.340 0.000 0.000 0.215 216 L C 2.187 179.066 176.870 0.015 0.000 1.074 216 L CA 2.341 57.145 54.840 -0.061 0.000 0.760 216 L CB -1.490 40.504 42.059 -0.110 0.000 0.889 216 L HN 0.689 nan 8.230 nan 0.000 0.433 217 N N -0.831 117.888 118.700 0.032 0.000 2.084 217 N HA -0.184 4.556 4.740 0.000 0.000 0.190 217 N C 1.386 176.858 175.510 -0.064 0.000 1.030 217 N CA 1.383 54.448 53.050 0.024 0.000 0.849 217 N CB 0.048 38.566 38.487 0.052 0.000 1.012 217 N HN 0.337 nan 8.380 nan 0.000 0.423 218 D N -0.538 119.824 120.400 -0.063 0.000 2.219 218 D HA -0.139 4.501 4.640 0.000 0.000 0.205 218 D C 0.853 176.859 176.300 -0.490 0.000 0.970 218 D CA 0.955 54.836 54.000 -0.198 0.000 0.851 218 D CB -0.479 40.259 40.800 -0.103 0.000 0.943 218 D HN 0.585 nan 8.370 nan 0.000 0.488 219 H N -0.119 118.735 119.070 -0.360 0.000 2.543 219 H HA 0.021 4.577 4.556 0.000 0.000 0.269 219 H C -0.046 175.088 175.328 -0.324 0.000 1.005 219 H CA 0.240 56.084 56.048 -0.339 0.000 1.146 219 H CB -0.092 29.586 29.762 -0.140 0.000 1.353 219 H HN 0.391 nan 8.280 nan 0.000 0.595 220 H N -1.717 117.417 119.070 0.106 0.000 2.791 220 H HA -0.131 4.425 4.556 0.000 0.000 0.302 220 H C 0.048 175.441 175.328 0.108 0.000 1.198 220 H CA 0.105 56.209 56.048 0.093 0.000 1.145 220 H CB -2.068 27.736 29.762 0.071 0.000 1.385 220 H HN 0.048 nan 8.280 nan 0.000 0.409 221 V N 0.424 120.419 119.914 0.136 0.000 2.924 221 V HA -0.038 4.082 4.120 0.000 0.000 0.305 221 V C 0.580 176.779 176.094 0.175 0.000 1.073 221 V CA 0.016 62.391 62.300 0.124 0.000 1.098 221 V CB 0.475 32.320 31.823 0.037 0.000 1.000 221 V HN 0.399 nan 8.190 nan 0.000 0.484 222 Y N 4.395 124.721 120.300 0.042 0.000 2.595 222 Y HA 0.343 4.893 4.550 0.000 0.000 0.347 222 Y C 0.894 176.822 175.900 0.047 0.000 1.025 222 Y CA -0.486 57.642 58.100 0.047 0.000 1.295 222 Y CB 0.093 38.573 38.460 0.034 0.000 1.147 222 Y HN 0.598 nan 8.280 nan 0.000 0.515 223 L N 2.972 124.084 121.223 -0.185 0.000 2.089 223 L HA -0.271 4.069 4.340 0.000 0.000 0.213 223 L C 1.363 178.037 176.870 -0.328 0.000 1.079 223 L CA 1.726 56.465 54.840 -0.168 0.000 0.758 223 L CB -0.174 41.834 42.059 -0.084 0.000 0.891 223 L HN 0.592 nan 8.230 nan 0.000 0.433 224 E N -0.242 119.517 120.200 -0.734 0.000 2.516 224 E HA -0.042 4.308 4.350 0.000 0.000 0.199 224 E C 1.312 177.721 176.600 -0.319 0.000 1.069 224 E CA 0.718 56.809 56.400 -0.514 0.000 0.876 224 E CB -0.097 29.313 29.700 -0.484 0.000 0.843 224 E HN 0.405 nan 8.360 nan 0.000 0.530 225 G N -0.268 108.369 108.800 -0.271 0.000 4.432 225 G HA2 0.183 4.143 3.960 0.000 0.000 0.294 225 G HA3 0.183 4.143 3.960 0.000 0.000 0.294 225 G C -0.124 174.792 174.900 0.027 0.000 1.141 225 G CA -0.258 44.869 45.100 0.046 0.000 0.895 225 G HN 0.019 nan 8.290 nan 0.000 0.548 226 T N 0.097 114.631 114.554 -0.034 0.000 2.887 226 T HA 0.732 5.083 4.350 0.000 0.000 0.292 226 T C -0.958 173.725 174.700 -0.029 0.000 1.087 226 T CA -0.347 61.743 62.100 -0.017 0.000 1.009 226 T CB 1.887 70.749 68.868 -0.010 0.000 1.203 226 T HN 0.001 nan 8.240 nan 0.000 0.518 227 L N 1.584 122.793 121.223 -0.024 0.000 2.371 227 L HA 0.724 5.064 4.340 0.000 0.000 0.262 227 L C -1.523 175.326 176.870 -0.035 0.000 1.006 227 L CA -1.130 53.673 54.840 -0.062 0.000 0.818 227 L CB 2.210 44.196 42.059 -0.121 0.000 1.354 227 L HN 0.386 nan 8.230 nan 0.000 0.415 228 L N 2.443 123.619 121.223 -0.078 0.000 2.362 228 L HA 0.475 4.815 4.340 0.000 0.000 0.275 228 L C -0.688 176.107 176.870 -0.125 0.000 0.998 228 L CA -0.154 54.651 54.840 -0.059 0.000 0.820 228 L CB 1.472 43.498 42.059 -0.056 0.000 1.270 228 L HN 0.544 nan 8.230 nan 0.000 0.415 229 K N 6.741 127.107 120.400 -0.057 0.000 2.624 229 K HA 0.551 4.871 4.320 0.000 0.000 0.200 229 K C -2.807 173.806 176.600 0.021 0.000 1.036 229 K CA -1.497 54.769 56.287 -0.035 0.000 1.029 229 K CB 1.050 33.561 32.500 0.019 0.000 1.317 229 K HN 0.369 nan 8.250 nan 0.000 0.555 230 P HA 0.247 nan 4.420 nan 0.000 0.287 230 P C -1.260 176.156 177.300 0.192 0.000 1.296 230 P CA -0.678 62.479 63.100 0.096 0.000 0.811 230 P CB 0.589 32.342 31.700 0.089 0.000 1.211 231 N N -0.921 117.870 118.700 0.152 0.000 2.493 231 N HA 0.416 5.156 4.740 0.000 0.000 0.275 231 N C 0.237 175.851 175.510 0.173 0.000 1.186 231 N CA -0.709 52.427 53.050 0.144 0.000 0.978 231 N CB 0.196 38.723 38.487 0.067 0.000 1.184 231 N HN 0.288 nan 8.380 nan 0.000 0.487 232 M N 0.397 120.021 119.600 0.039 0.000 2.157 232 M HA 0.135 4.615 4.480 0.000 0.000 0.304 232 M C -0.519 175.745 176.300 -0.060 0.000 1.171 232 M CA -0.562 54.643 55.300 -0.158 0.000 1.157 232 M CB 0.753 33.169 32.600 -0.308 0.000 1.403 232 M HN 0.303 nan 8.290 nan 0.000 0.473 233 V N 1.416 121.287 119.914 -0.072 0.000 2.368 233 V HA 0.352 4.472 4.120 0.000 0.000 0.266 233 V C 0.265 176.304 176.094 -0.092 0.000 1.045 233 V CA -0.360 61.913 62.300 -0.046 0.000 0.899 233 V CB 0.024 31.835 31.823 -0.020 0.000 1.006 233 V HN 0.993 nan 8.190 nan 0.000 0.470 234 T N 2.143 116.654 114.554 -0.072 0.000 2.742 234 T HA 0.869 5.219 4.350 0.000 0.000 0.282 234 T C -0.163 174.484 174.700 -0.088 0.000 1.025 234 T CA -0.451 61.578 62.100 -0.118 0.000 1.020 234 T CB 1.974 70.799 68.868 -0.072 0.000 1.317 234 T HN 0.834 nan 8.240 nan 0.000 0.538 235 A N 0.186 122.930 122.820 -0.127 0.000 2.302 235 A HA 0.757 5.077 4.320 0.000 0.000 0.285 235 A C 1.037 178.534 177.584 -0.145 0.000 1.105 235 A CA -0.197 51.794 52.037 -0.077 0.000 0.816 235 A CB -0.394 18.617 19.000 0.018 0.000 1.067 235 A HN 1.407 nan 8.150 nan 0.000 0.489 236 G N -0.660 107.798 108.800 -0.569 0.000 2.760 236 G HA2 0.094 4.054 3.960 0.000 0.000 0.236 236 G HA3 0.094 4.054 3.960 0.000 0.000 0.236 236 G C 0.772 175.564 174.900 -0.179 0.000 1.243 236 G CA 0.609 45.242 45.100 -0.778 0.000 0.850 236 G HN 0.984 nan 8.290 nan 0.000 0.595 237 H N 1.374 120.339 119.070 -0.175 0.000 2.290 237 H HA -0.086 4.470 4.556 0.000 0.000 0.298 237 H C 2.658 177.938 175.328 -0.080 0.000 1.087 237 H CA 2.247 58.242 56.048 -0.088 0.000 1.291 237 H CB -0.323 29.408 29.762 -0.052 0.000 1.369 237 H HN 0.464 nan 8.280 nan 0.000 0.492 238 A N -0.450 122.324 122.820 -0.076 0.000 2.235 238 A HA 0.082 4.402 4.320 0.000 0.000 0.208 238 A C 1.197 178.720 177.584 -0.101 0.000 1.172 238 A CA 0.375 52.337 52.037 -0.125 0.000 0.786 238 A CB -1.057 17.907 19.000 -0.060 0.000 0.804 238 A HN 0.480 nan 8.150 nan 0.000 0.479 239 C N 1.069 120.308 119.300 -0.102 0.000 2.662 239 C HA 0.349 4.809 4.460 0.000 0.000 0.420 239 C C 2.214 177.183 174.990 -0.036 0.000 1.314 239 C CA 0.662 59.648 59.018 -0.054 0.000 1.963 239 C CB 0.007 27.729 27.740 -0.030 0.000 2.686 239 C HN 0.657 nan 8.230 nan 0.000 0.609 240 T N 1.864 116.401 114.554 -0.028 0.000 3.057 240 T HA 0.108 4.458 4.350 0.000 0.000 0.254 240 T C 0.571 175.242 174.700 -0.048 0.000 1.094 240 T CA 0.284 62.360 62.100 -0.041 0.000 1.088 240 T CB -0.102 68.742 68.868 -0.039 0.000 0.934 240 T HN 0.778 nan 8.240 nan 0.000 0.497 241 K N 2.045 122.422 120.400 -0.039 0.000 2.355 241 K HA 0.267 4.587 4.320 0.000 0.000 0.270 241 K C -0.201 176.288 176.600 -0.185 0.000 1.003 241 K CA -0.160 56.043 56.287 -0.139 0.000 0.957 241 K CB 0.441 32.839 32.500 -0.169 0.000 0.939 241 K HN 0.091 nan 8.250 nan 0.000 0.482 242 K N 2.823 123.040 120.400 -0.304 0.000 2.244 242 K HA 0.341 4.661 4.320 0.000 0.000 0.260 242 K C -0.754 175.598 176.600 -0.414 0.000 0.951 242 K CA -0.560 55.599 56.287 -0.213 0.000 0.826 242 K CB 1.041 33.474 32.500 -0.112 0.000 1.108 242 K HN 0.421 nan 8.250 nan 0.000 0.433 243 Y N -0.723 119.572 120.300 -0.008 0.000 2.630 243 Y HA 0.371 4.921 4.550 0.000 0.000 0.337 243 Y C 0.848 176.745 175.900 -0.005 0.000 1.051 243 Y CA -0.834 57.264 58.100 -0.003 0.000 1.121 243 Y CB 1.831 40.292 38.460 0.001 0.000 1.299 243 Y HN 0.399 nan 8.280 nan 0.000 0.498 244 T N 1.531 116.197 114.554 0.187 0.000 2.929 244 T HA 0.267 4.617 4.350 0.000 0.000 0.284 244 T C -1.946 172.805 174.700 0.085 0.000 1.014 244 T CA -2.237 59.924 62.100 0.103 0.000 1.051 244 T CB 1.112 70.029 68.868 0.082 0.000 1.028 244 T HN 0.333 nan 8.240 nan 0.000 0.485 245 P HA -0.144 nan 4.420 nan 0.000 0.217 245 P C 1.043 178.362 177.300 0.032 0.000 1.158 245 P CA 1.285 64.406 63.100 0.035 0.000 0.887 245 P CB 0.214 31.939 31.700 0.043 0.000 0.792 246 E N -0.575 119.652 120.200 0.045 0.000 2.058 246 E HA -0.221 4.129 4.350 0.000 0.000 0.194 246 E C 2.146 178.772 176.600 0.043 0.000 0.997 246 E CA 1.367 57.793 56.400 0.042 0.000 0.801 246 E CB -0.949 28.778 29.700 0.044 0.000 0.746 246 E HN 0.404 nan 8.360 nan 0.000 0.450 247 Q N -0.106 119.733 119.800 0.065 0.000 2.124 247 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 247 Q C 2.257 178.261 176.000 0.006 0.000 0.977 247 Q CA 1.174 57.021 55.803 0.073 0.000 0.850 247 Q CB -0.065 28.781 28.738 0.180 0.000 0.901 247 Q HN 0.136 nan 8.270 nan 0.000 0.429 248 V N 0.763 120.669 119.914 -0.013 0.000 2.261 248 V HA -0.311 3.809 4.120 0.000 0.000 0.246 248 V C 2.235 178.294 176.094 -0.060 0.000 1.047 248 V CA 1.944 64.199 62.300 -0.075 0.000 1.015 248 V CB -0.919 30.861 31.823 -0.072 0.000 0.642 248 V HN 0.446 nan 8.190 nan 0.000 0.446 249 A N -0.633 122.167 122.820 -0.034 0.000 1.908 249 A HA -0.312 4.008 4.320 0.000 0.000 0.218 249 A C 2.170 179.758 177.584 0.007 0.000 1.181 249 A CA 2.610 54.637 52.037 -0.018 0.000 0.627 249 A CB -0.568 18.439 19.000 0.011 0.000 0.818 249 A HN 0.553 nan 8.150 nan 0.000 0.445 250 M N -0.403 119.205 119.600 0.013 0.000 2.319 250 M HA 0.101 4.581 4.480 0.000 0.000 0.265 250 M C 1.961 178.277 176.300 0.027 0.000 1.068 250 M CA 1.557 56.870 55.300 0.022 0.000 1.118 250 M CB -0.222 32.394 32.600 0.026 0.000 1.395 250 M HN 0.346 nan 8.290 nan 0.000 0.435 251 A N -0.990 121.839 122.820 0.014 0.000 1.898 251 A HA -0.038 4.282 4.320 0.000 0.000 0.214 251 A C 2.109 179.715 177.584 0.037 0.000 1.183 251 A CA 1.868 53.917 52.037 0.021 0.000 0.622 251 A CB -1.101 17.889 19.000 -0.017 0.000 0.824 251 A HN 0.511 nan 8.150 nan 0.000 0.444 252 T N -0.159 114.406 114.554 0.019 0.000 2.668 252 T HA -0.103 4.247 4.350 0.000 0.000 0.262 252 T C 1.910 176.681 174.700 0.118 0.000 1.045 252 T CA 1.658 63.785 62.100 0.045 0.000 1.152 252 T CB -0.497 68.344 68.868 -0.045 0.000 0.864 252 T HN 0.114 nan 8.240 nan 0.000 0.419 253 V N 1.712 121.700 119.914 0.123 0.000 2.392 253 V HA -0.204 3.916 4.120 0.000 0.000 0.249 253 V C 2.767 178.959 176.094 0.163 0.000 1.059 253 V CA 2.001 64.402 62.300 0.169 0.000 1.051 253 V CB -1.200 30.701 31.823 0.131 0.000 0.658 253 V HN 0.542 nan 8.190 nan 0.000 0.455 254 T N 0.214 114.840 114.554 0.121 0.000 2.777 254 T HA -0.112 4.238 4.350 0.000 0.000 0.266 254 T C 2.067 176.963 174.700 0.326 0.000 1.040 254 T CA 1.579 63.804 62.100 0.209 0.000 1.141 254 T CB -0.360 68.600 68.868 0.153 0.000 0.868 254 T HN 0.581 nan 8.240 nan 0.000 0.444 255 A N 1.157 124.087 122.820 0.182 0.000 1.898 255 A HA 0.049 4.369 4.320 0.000 0.000 0.216 255 A C 2.292 179.959 177.584 0.139 0.000 1.181 255 A CA 1.063 53.180 52.037 0.134 0.000 0.620 255 A CB -0.792 18.259 19.000 0.084 0.000 0.819 255 A HN 0.464 nan 8.150 nan 0.000 0.442 256 L N -0.172 121.143 121.223 0.154 0.000 2.046 256 L HA -0.206 4.134 4.340 0.000 0.000 0.208 256 L C 2.665 179.687 176.870 0.253 0.000 1.077 256 L CA 1.644 56.526 54.840 0.069 0.000 0.747 256 L CB -0.838 41.164 42.059 -0.095 0.000 0.896 256 L HN 0.768 nan 8.230 nan 0.000 0.432 257 H N 0.909 120.128 119.070 0.248 0.000 2.555 257 H HA -0.021 4.535 4.556 0.000 0.000 0.269 257 H C 1.664 177.087 175.328 0.159 0.000 0.988 257 H CA 0.429 56.669 56.048 0.320 0.000 1.178 257 H CB -0.244 29.670 29.762 0.253 0.000 1.373 257 H HN 0.442 nan 8.280 nan 0.000 0.588 258 R N 0.844 121.327 120.500 -0.029 0.000 2.317 258 R HA 0.113 4.453 4.340 0.000 0.000 0.208 258 R C 0.636 176.906 176.300 -0.049 0.000 0.914 258 R CA 0.983 56.998 56.100 -0.142 0.000 1.060 258 R CB -0.023 30.192 30.300 -0.143 0.000 1.015 258 R HN 0.447 nan 8.270 nan 0.000 0.498 259 T N -3.290 111.260 114.554 -0.007 0.000 3.098 259 T HA 0.181 4.531 4.350 0.000 0.000 0.256 259 T C 0.466 175.092 174.700 -0.123 0.000 0.921 259 T CA -0.265 61.822 62.100 -0.023 0.000 0.916 259 T CB 0.140 69.019 68.868 0.020 0.000 1.246 259 T HN -0.066 nan 8.240 nan 0.000 0.511 260 V N 4.566 124.379 119.914 -0.168 0.000 2.432 260 V HA 0.413 4.533 4.120 0.000 0.000 0.271 260 V C -2.443 173.581 176.094 -0.117 0.000 1.046 260 V CA -2.035 59.978 62.300 -0.478 0.000 0.945 260 V CB 0.582 32.079 31.823 -0.543 0.000 0.992 260 V HN 0.235 nan 8.190 nan 0.000 0.471 261 P HA 0.071 nan 4.420 nan 0.000 0.267 261 P C 0.746 178.135 177.300 0.147 0.000 1.200 261 P CA 0.100 63.166 63.100 -0.056 0.000 0.772 261 P CB 0.740 32.368 31.700 -0.120 0.000 0.855 262 A N 3.513 126.355 122.820 0.036 0.000 2.024 262 A HA -0.168 4.152 4.320 0.000 0.000 0.220 262 A C 2.104 179.670 177.584 -0.030 0.000 1.164 262 A CA 1.984 53.966 52.037 -0.091 0.000 0.643 262 A CB -1.491 17.414 19.000 -0.159 0.000 0.806 262 A HN 0.568 nan 8.150 nan 0.000 0.451 263 A N -0.535 122.274 122.820 -0.017 0.000 2.070 263 A HA 0.166 4.486 4.320 0.000 0.000 0.220 263 A C 1.048 178.623 177.584 -0.014 0.000 1.159 263 A CA 0.979 52.994 52.037 -0.038 0.000 0.656 263 A CB -0.692 18.267 19.000 -0.068 0.000 0.800 263 A HN 0.331 nan 8.150 nan 0.000 0.453 264 V N 2.067 122.023 119.914 0.069 0.000 2.470 264 V HA 0.076 4.196 4.120 0.000 0.000 0.276 264 V C -0.899 175.278 176.094 0.140 0.000 1.040 264 V CA -0.649 61.691 62.300 0.067 0.000 1.008 264 V CB 1.081 32.918 31.823 0.024 0.000 0.990 264 V HN 0.372 nan 8.190 nan 0.000 0.477 265 P HA 0.066 nan 4.420 nan 0.000 0.220 265 P C 0.591 177.930 177.300 0.064 0.000 1.152 265 P CA 0.926 64.052 63.100 0.044 0.000 0.812 265 P CB 0.596 32.287 31.700 -0.014 0.000 0.792 266 G N 0.389 109.188 108.800 -0.002 0.000 2.682 266 G HA2 0.577 4.537 3.960 0.000 0.000 0.300 266 G HA3 0.577 4.537 3.960 0.000 0.000 0.300 266 G C -1.524 173.270 174.900 -0.176 0.000 1.391 266 G CA -0.616 44.446 45.100 -0.062 0.000 0.990 266 G HN 0.171 nan 8.290 nan 0.000 0.501 267 I N -0.478 119.926 120.570 -0.276 0.000 2.410 267 I HA 0.621 4.791 4.170 0.000 0.000 0.286 267 I C -0.888 174.904 176.117 -0.542 0.000 1.009 267 I CA -0.767 60.249 61.300 -0.475 0.000 1.111 267 I CB 1.542 39.127 38.000 -0.691 0.000 1.262 267 I HN 0.301 nan 8.210 nan 0.000 0.443 268 C N 7.169 126.212 119.300 -0.429 0.000 2.250 268 C HA 0.487 4.947 4.460 0.000 0.000 0.319 268 C C 0.213 175.080 174.990 -0.205 0.000 1.124 268 C CA -0.544 58.280 59.018 -0.323 0.000 1.527 268 C CB -1.166 26.418 27.740 -0.261 0.000 2.001 268 C HN 0.691 nan 8.230 nan 0.000 0.435 269 F N 3.086 123.043 119.950 0.012 0.000 2.553 269 F HA 0.274 4.801 4.527 0.000 0.000 0.356 269 F C 0.862 176.797 175.800 0.225 0.000 1.142 269 F CA -0.553 57.512 58.000 0.107 0.000 1.322 269 F CB 0.564 39.668 39.000 0.174 0.000 1.126 269 F HN 0.441 nan 8.300 nan 0.000 0.599 270 L N 0.228 121.701 121.223 0.416 0.000 2.399 270 L HA 0.482 4.822 4.340 0.000 0.000 0.265 270 L C 0.711 177.758 176.870 0.296 0.000 1.089 270 L CA -0.251 54.795 54.840 0.342 0.000 0.802 270 L CB 0.978 43.148 42.059 0.184 0.000 1.180 270 L HN 0.595 nan 8.230 nan 0.000 0.454 271 S N -0.961 114.818 115.700 0.132 0.000 2.497 271 S HA 0.249 4.720 4.470 0.000 0.000 0.218 271 S C 1.211 175.755 174.600 -0.094 0.000 1.023 271 S CA 0.096 58.214 58.200 -0.136 0.000 0.913 271 S CB -0.752 62.133 63.200 -0.526 0.000 0.800 271 S HN 1.346 nan 8.310 nan 0.000 0.505 272 G N 1.518 110.296 108.800 -0.037 0.000 2.447 272 G HA2 0.200 4.160 3.960 0.000 0.000 0.257 272 G HA3 0.200 4.160 3.960 0.000 0.000 0.257 272 G C 1.085 175.928 174.900 -0.094 0.000 0.220 272 G CA 0.243 45.312 45.100 -0.052 0.000 1.103 272 G HN 1.606 nan 8.290 nan 0.000 0.502 273 G N 2.691 111.427 108.800 -0.108 0.000 3.586 273 G HA2 -0.261 3.699 3.960 0.000 0.000 0.212 273 G HA3 -0.261 3.699 3.960 0.000 0.000 0.212 273 G C 0.892 175.727 174.900 -0.108 0.000 1.411 273 G CA 0.453 45.477 45.100 -0.128 0.000 0.898 273 G HN 1.351 nan 8.290 nan 0.000 0.575 274 M N 2.908 122.440 119.600 -0.113 0.000 2.188 274 M HA 0.211 4.691 4.480 0.000 0.000 0.373 274 M C 1.473 177.698 176.300 -0.125 0.000 1.192 274 M CA 0.859 56.089 55.300 -0.115 0.000 0.854 274 M CB 0.273 32.775 32.600 -0.163 0.000 1.821 274 M HN 0.849 nan 8.290 nan 0.000 0.488 275 S N 2.624 118.270 115.700 -0.090 0.000 2.580 275 S HA 0.036 4.506 4.470 0.000 0.000 0.266 275 S C 0.787 175.316 174.600 -0.118 0.000 1.354 275 S CA -0.575 57.577 58.200 -0.080 0.000 1.008 275 S CB 0.631 63.800 63.200 -0.052 0.000 0.898 275 S HN 0.775 nan 8.310 nan 0.000 0.555 276 E N 0.375 120.520 120.200 -0.092 0.000 2.160 276 E HA -0.206 4.144 4.350 0.000 0.000 0.195 276 E C 1.762 178.297 176.600 -0.109 0.000 0.991 276 E CA 1.394 57.729 56.400 -0.109 0.000 0.810 276 E CB -0.077 29.595 29.700 -0.047 0.000 0.742 276 E HN 0.786 nan 8.360 nan 0.000 0.466 277 E N 0.782 120.941 120.200 -0.068 0.000 2.190 277 E HA -0.112 4.238 4.350 0.000 0.000 0.191 277 E C 1.312 177.879 176.600 -0.056 0.000 0.978 277 E CA 0.886 57.261 56.400 -0.041 0.000 0.839 277 E CB 0.134 29.835 29.700 0.000 0.000 0.787 277 E HN 0.073 nan 8.360 nan 0.000 0.473 278 D N 0.171 120.531 120.400 -0.067 0.000 2.117 278 D HA -0.072 4.568 4.640 0.000 0.000 0.198 278 D C 1.730 177.973 176.300 -0.095 0.000 0.982 278 D CA 1.409 55.371 54.000 -0.063 0.000 0.828 278 D CB -0.410 40.356 40.800 -0.055 0.000 0.967 278 D HN 0.284 nan 8.370 nan 0.000 0.464 279 A N 0.441 123.163 122.820 -0.164 0.000 1.851 279 A HA -0.210 4.110 4.320 0.000 0.000 0.216 279 A C 2.366 179.901 177.584 -0.081 0.000 1.195 279 A CA 2.547 54.447 52.037 -0.228 0.000 0.622 279 A CB -1.137 17.480 19.000 -0.638 0.000 0.831 279 A HN 0.251 nan 8.150 nan 0.000 0.444 280 T N 0.431 114.916 114.554 -0.115 0.000 2.759 280 T HA -0.092 4.258 4.350 0.000 0.000 0.269 280 T C 1.794 176.407 174.700 -0.145 0.000 1.042 280 T CA 1.532 63.513 62.100 -0.199 0.000 1.140 280 T CB -0.362 68.200 68.868 -0.509 0.000 0.864 280 T HN 0.349 nan 8.240 nan 0.000 0.455 281 L N 0.744 121.933 121.223 -0.056 0.000 2.095 281 L HA -0.020 4.320 4.340 0.000 0.000 0.204 281 L C 2.584 179.479 176.870 0.041 0.000 1.080 281 L CA 0.787 55.664 54.840 0.061 0.000 0.759 281 L CB -0.517 41.590 42.059 0.081 0.000 0.914 281 L HN 0.157 nan 8.230 nan 0.000 0.439 282 N N 0.330 119.028 118.700 -0.004 0.000 2.120 282 N HA -0.185 4.555 4.740 0.000 0.000 0.188 282 N C 1.775 177.273 175.510 -0.020 0.000 1.024 282 N CA 1.111 54.143 53.050 -0.030 0.000 0.852 282 N CB -0.403 38.034 38.487 -0.084 0.000 1.003 282 N HN 0.144 nan 8.380 nan 0.000 0.424 283 L N 1.560 122.800 121.223 0.028 0.000 2.042 283 L HA -0.132 4.208 4.340 0.000 0.000 0.210 283 L C 1.788 178.732 176.870 0.123 0.000 1.076 283 L CA 1.732 56.637 54.840 0.109 0.000 0.749 283 L CB -1.038 41.153 42.059 0.220 0.000 0.893 283 L HN 0.137 nan 8.230 nan 0.000 0.432 284 N N -0.464 118.298 118.700 0.104 0.000 2.120 284 N HA -0.155 4.585 4.740 0.000 0.000 0.188 284 N C 1.814 177.392 175.510 0.114 0.000 1.024 284 N CA 1.546 54.676 53.050 0.134 0.000 0.852 284 N CB -0.237 38.368 38.487 0.196 0.000 1.003 284 N HN 0.488 nan 8.380 nan 0.000 0.424 285 A N 0.441 123.314 122.820 0.089 0.000 1.898 285 A HA -0.053 4.267 4.320 0.000 0.000 0.216 285 A C 2.271 179.897 177.584 0.071 0.000 1.181 285 A CA 1.038 53.118 52.037 0.071 0.000 0.620 285 A CB -0.800 18.230 19.000 0.051 0.000 0.819 285 A HN 0.406 nan 8.150 nan 0.000 0.442 286 I N 0.069 120.680 120.570 0.068 0.000 2.151 286 I HA -0.329 3.841 4.170 0.000 0.000 0.243 286 I C 1.854 178.055 176.117 0.141 0.000 1.080 286 I CA 1.844 63.203 61.300 0.099 0.000 1.339 286 I CB -0.403 37.662 38.000 0.108 0.000 1.039 286 I HN 0.387 nan 8.210 nan 0.000 0.409 287 N N 0.034 118.822 118.700 0.148 0.000 2.550 287 N HA -0.014 4.726 4.740 0.000 0.000 0.186 287 N C 1.123 176.690 175.510 0.095 0.000 1.110 287 N CA 0.496 53.626 53.050 0.134 0.000 0.912 287 N CB 0.106 38.672 38.487 0.132 0.000 0.968 287 N HN 0.328 nan 8.380 nan 0.000 0.448 288 L N -0.531 120.740 121.223 0.081 0.000 2.640 288 L HA 0.253 4.593 4.340 0.000 0.000 0.230 288 L C 0.284 177.182 176.870 0.047 0.000 1.123 288 L CA -0.490 54.385 54.840 0.059 0.000 0.900 288 L CB 0.151 42.244 42.059 0.056 0.000 1.146 288 L HN 0.214 nan 8.230 nan 0.000 0.484 289 C N 2.919 122.251 119.300 0.053 0.000 2.593 289 C HA 0.292 4.752 4.460 0.000 0.000 0.409 289 C C -1.706 173.295 174.990 0.018 0.000 1.304 289 C CA -1.248 57.792 59.018 0.037 0.000 2.007 289 C CB 0.279 28.046 27.740 0.045 0.000 2.614 289 C HN 0.101 nan 8.230 nan 0.000 0.585 290 P HA 0.322 nan 4.420 nan 0.000 0.231 290 P C -0.844 176.435 177.300 -0.035 0.000 1.811 290 P CA 0.054 63.149 63.100 -0.008 0.000 1.051 290 P CB -0.089 31.610 31.700 -0.002 0.000 1.951 291 L N 3.428 124.619 121.223 -0.054 0.000 2.465 291 L HA 0.568 4.908 4.340 0.000 0.000 0.257 291 L C -2.559 174.247 176.870 -0.107 0.000 0.988 291 L CA -2.561 52.206 54.840 -0.121 0.000 0.827 291 L CB 2.148 44.069 42.059 -0.229 0.000 1.397 291 L HN -0.076 nan 8.230 nan 0.000 0.410 292 P HA 0.155 nan 4.420 nan 0.000 0.264 292 P C -1.243 175.941 177.300 -0.192 0.000 1.183 292 P CA 0.324 63.356 63.100 -0.112 0.000 0.763 292 P CB 0.235 31.921 31.700 -0.024 0.000 0.807 293 K N 3.873 124.087 120.400 -0.311 0.000 2.984 293 K HA 0.142 4.462 4.320 0.000 0.000 0.211 293 K C -1.901 174.294 176.600 -0.676 0.000 1.174 293 K CA -0.888 55.117 56.287 -0.469 0.000 0.978 293 K CB 1.446 33.917 32.500 -0.049 0.000 1.212 293 K HN 0.359 nan 8.250 nan 0.000 0.589 294 P HA -0.115 nan 4.420 nan 0.000 0.230 294 P C -0.391 176.509 177.300 -0.667 0.000 1.158 294 P CA 0.631 63.239 63.100 -0.820 0.000 0.769 294 P CB 0.263 31.492 31.700 -0.785 0.000 0.807 295 W N 0.645 121.919 121.300 -0.044 0.000 2.578 295 W HA 0.420 5.080 4.660 0.000 0.000 0.364 295 W C 0.343 176.827 176.519 -0.058 0.000 1.144 295 W CA -1.198 56.109 57.345 -0.063 0.000 1.242 295 W CB 0.190 29.596 29.460 -0.089 0.000 1.382 295 W HN -0.380 nan 8.180 nan 0.000 0.625 296 K N 1.612 122.129 120.400 0.194 0.000 2.295 296 K HA 0.362 4.682 4.320 0.000 0.000 0.270 296 K C -0.519 176.138 176.600 0.095 0.000 1.011 296 K CA -0.439 55.910 56.287 0.104 0.000 0.953 296 K CB 0.619 33.128 32.500 0.015 0.000 0.956 296 K HN 0.374 nan 8.250 nan 0.000 0.477 297 L N 1.411 122.691 121.223 0.094 0.000 2.316 297 L HA 0.300 4.640 4.340 0.000 0.000 0.280 297 L C 0.315 177.227 176.870 0.071 0.000 1.006 297 L CA -0.204 54.673 54.840 0.062 0.000 0.836 297 L CB 1.666 43.859 42.059 0.224 0.000 1.221 297 L HN 0.644 nan 8.230 nan 0.000 0.418 298 S N 2.064 117.741 115.700 -0.040 0.000 2.998 298 S HA 0.749 5.219 4.470 0.000 0.000 0.321 298 S C -1.461 173.140 174.600 0.001 0.000 1.171 298 S CA -0.451 57.749 58.200 0.001 0.000 0.882 298 S CB 1.242 64.322 63.200 -0.200 0.000 1.301 298 S HN 0.317 nan 8.310 nan 0.000 0.629 299 F N 0.242 120.026 119.950 -0.276 0.000 2.593 299 F HA 0.866 5.393 4.527 0.000 0.000 0.320 299 F C -0.153 175.427 175.800 -0.368 0.000 1.060 299 F CA -0.811 56.864 58.000 -0.542 0.000 0.940 299 F CB 1.828 40.074 39.000 -1.256 0.000 1.268 299 F HN 0.329 nan 8.300 nan 0.000 0.475 300 S N 2.200 117.840 115.700 -0.100 0.000 2.235 300 S HA 0.410 4.880 4.470 0.000 0.000 0.152 300 S C -1.440 173.350 174.600 0.316 0.000 1.649 300 S CA -0.321 57.908 58.200 0.049 0.000 1.277 300 S CB -0.589 62.625 63.200 0.024 0.000 1.299 300 S HN 0.658 nan 8.310 nan 0.000 0.388 301 Y N 0.582 121.095 120.300 0.355 0.000 2.301 301 Y HA 0.502 5.052 4.550 0.000 0.000 0.325 301 Y C 1.550 177.559 175.900 0.181 0.000 1.203 301 Y CA -0.624 57.617 58.100 0.234 0.000 1.255 301 Y CB 1.478 40.054 38.460 0.193 0.000 1.232 301 Y HN 0.563 nan 8.280 nan 0.000 0.501 302 G N 1.551 110.518 108.800 0.278 0.000 2.534 302 G HA2 0.018 3.978 3.960 0.000 0.000 0.220 302 G HA3 0.018 3.978 3.960 0.000 0.000 0.220 302 G C 1.157 176.122 174.900 0.108 0.000 1.699 302 G CA -0.275 44.920 45.100 0.159 0.000 0.769 302 G HN 0.558 nan 8.290 nan 0.000 0.632 303 R N 0.577 121.102 120.500 0.042 0.000 2.081 303 R HA 0.060 4.400 4.340 0.000 0.000 0.235 303 R C 2.705 178.993 176.300 -0.021 0.000 1.131 303 R CA 1.386 57.483 56.100 -0.005 0.000 0.960 303 R CB -0.297 29.976 30.300 -0.046 0.000 0.856 303 R HN 0.342 nan 8.270 nan 0.000 0.436 304 A N 0.019 122.788 122.820 -0.086 0.000 2.209 304 A HA 0.007 4.327 4.320 0.000 0.000 0.212 304 A C 1.797 179.385 177.584 0.006 0.000 1.158 304 A CA 0.794 52.740 52.037 -0.152 0.000 0.742 304 A CB -0.103 18.604 19.000 -0.489 0.000 0.790 304 A HN 0.212 nan 8.150 nan 0.000 0.472 305 L N -1.941 119.364 121.223 0.137 0.000 2.515 305 L HA 0.049 4.389 4.340 0.000 0.000 0.223 305 L C 1.901 178.911 176.870 0.234 0.000 1.079 305 L CA 0.537 55.517 54.840 0.233 0.000 0.857 305 L CB 0.146 42.423 42.059 0.364 0.000 1.050 305 L HN 0.443 nan 8.230 nan 0.000 0.476 306 Q N -1.122 118.766 119.800 0.146 0.000 2.164 306 Q HA 0.270 4.610 4.340 0.000 0.000 0.226 306 Q C 1.935 178.002 176.000 0.112 0.000 0.813 306 Q CA 0.424 56.318 55.803 0.152 0.000 0.978 306 Q CB 0.651 29.473 28.738 0.141 0.000 1.149 306 Q HN 0.309 nan 8.270 nan 0.000 0.489 307 A N 1.939 124.794 122.820 0.060 0.000 1.859 307 A HA -0.301 4.019 4.320 0.000 0.000 0.218 307 A C 2.320 179.939 177.584 0.058 0.000 1.209 307 A CA 2.498 54.553 52.037 0.030 0.000 0.639 307 A CB -0.978 18.027 19.000 0.009 0.000 0.835 307 A HN 0.445 nan 8.150 nan 0.000 0.450 308 S N 0.204 115.950 115.700 0.076 0.000 2.399 308 S HA 0.019 4.489 4.470 0.000 0.000 0.231 308 S C 2.068 176.745 174.600 0.128 0.000 1.022 308 S CA 1.470 59.721 58.200 0.085 0.000 0.983 308 S CB -0.774 62.473 63.200 0.079 0.000 0.803 308 S HN 0.987 nan 8.310 nan 0.000 0.480 309 A N 2.088 125.011 122.820 0.171 0.000 1.877 309 A HA 0.075 4.395 4.320 0.000 0.000 0.216 309 A C 2.216 179.988 177.584 0.312 0.000 1.186 309 A CA 1.427 53.612 52.037 0.247 0.000 0.620 309 A CB -0.872 18.294 19.000 0.277 0.000 0.822 309 A HN 0.432 nan 8.150 nan 0.000 0.443 310 L N -0.302 121.040 121.223 0.200 0.000 2.046 310 L HA -0.137 4.203 4.340 0.000 0.000 0.208 310 L C 2.963 179.925 176.870 0.154 0.000 1.077 310 L CA 1.862 56.735 54.840 0.056 0.000 0.747 310 L CB -1.376 40.580 42.059 -0.172 0.000 0.896 310 L HN 0.433 nan 8.230 nan 0.000 0.432 311 A N -0.670 122.211 122.820 0.101 0.000 1.865 311 A HA -0.226 4.094 4.320 0.000 0.000 0.217 311 A C 2.505 180.159 177.584 0.117 0.000 1.191 311 A CA 2.230 54.315 52.037 0.080 0.000 0.623 311 A CB -1.055 17.979 19.000 0.056 0.000 0.826 311 A HN 0.436 nan 8.150 nan 0.000 0.444 312 A N -1.606 121.308 122.820 0.156 0.000 1.917 312 A HA -0.233 4.087 4.320 0.000 0.000 0.219 312 A C 1.979 179.702 177.584 0.231 0.000 1.182 312 A CA 1.943 54.081 52.037 0.167 0.000 0.633 312 A CB -0.972 18.131 19.000 0.171 0.000 0.819 312 A HN 0.897 nan 8.150 nan 0.000 0.448 313 W N -0.142 121.211 121.300 0.088 0.000 2.353 313 W HA 0.085 4.745 4.660 0.000 0.000 0.319 313 W C 1.773 178.322 176.519 0.051 0.000 1.207 313 W CA 2.347 59.752 57.345 0.100 0.000 1.291 313 W CB -0.775 28.800 29.460 0.192 0.000 1.159 313 W HN 0.816 nan 8.180 nan 0.000 0.478 314 G N -0.638 108.146 108.800 -0.026 0.000 2.166 314 G HA2 -0.132 3.828 3.960 0.000 0.000 0.260 314 G HA3 -0.132 3.828 3.960 0.000 0.000 0.260 314 G C 1.283 175.758 174.900 -0.708 0.000 0.986 314 G CA 1.228 46.164 45.100 -0.273 0.000 0.683 314 G HN 1.597 nan 8.290 nan 0.000 0.527 315 G N -1.402 106.357 108.800 -1.735 0.000 2.159 315 G HA2 -0.257 3.703 3.960 0.000 0.000 0.256 315 G HA3 -0.257 3.703 3.960 0.000 0.000 0.256 315 G C 0.241 174.335 174.900 -1.344 0.000 0.977 315 G CA 1.036 44.754 45.100 -2.304 0.000 0.652 315 G HN 1.088 nan 8.290 nan 0.000 0.531 316 K N 0.191 119.998 120.400 -0.987 0.000 2.213 316 K HA 0.665 4.985 4.320 0.000 0.000 0.270 316 K C 1.307 177.898 176.600 -0.015 0.000 1.002 316 K CA -0.071 56.016 56.287 -0.333 0.000 0.868 316 K CB 1.743 34.131 32.500 -0.187 0.000 1.093 316 K HN 0.286 nan 8.250 nan 0.000 0.454 317 A N 2.613 125.494 122.820 0.101 0.000 2.125 317 A HA -0.115 4.205 4.320 0.000 0.000 0.219 317 A C 1.954 179.628 177.584 0.151 0.000 1.156 317 A CA 1.762 53.925 52.037 0.210 0.000 0.671 317 A CB -0.373 18.721 19.000 0.156 0.000 0.794 317 A HN 0.804 nan 8.150 nan 0.000 0.459 318 A N 0.258 123.133 122.820 0.091 0.000 2.119 318 A HA -0.056 4.264 4.320 0.000 0.000 0.217 318 A C 1.316 178.958 177.584 0.096 0.000 1.153 318 A CA 1.041 53.121 52.037 0.073 0.000 0.692 318 A CB -0.342 18.682 19.000 0.040 0.000 0.799 318 A HN 0.528 nan 8.150 nan 0.000 0.458 319 N N 0.003 118.790 118.700 0.145 0.000 2.370 319 N HA -0.004 4.736 4.740 0.000 0.000 0.198 319 N C 1.120 176.756 175.510 0.210 0.000 1.156 319 N CA 0.379 53.537 53.050 0.181 0.000 0.839 319 N CB 0.062 38.663 38.487 0.189 0.000 0.989 319 N HN 0.629 nan 8.380 nan 0.000 0.468 320 K N 1.840 122.346 120.400 0.176 0.000 2.015 320 K HA -0.250 4.070 4.320 0.000 0.000 0.220 320 K C 1.463 178.108 176.600 0.076 0.000 1.055 320 K CA 1.735 58.085 56.287 0.105 0.000 0.951 320 K CB 0.062 32.605 32.500 0.071 0.000 0.725 320 K HN 0.133 nan 8.250 nan 0.000 0.449 321 E N -0.571 119.671 120.200 0.070 0.000 2.038 321 E HA -0.231 4.119 4.350 0.000 0.000 0.195 321 E C 1.944 178.584 176.600 0.067 0.000 1.000 321 E CA 1.443 57.877 56.400 0.058 0.000 0.803 321 E CB -0.177 29.553 29.700 0.050 0.000 0.750 321 E HN 0.500 nan 8.360 nan 0.000 0.448 322 A N 0.407 123.277 122.820 0.083 0.000 1.858 322 A HA -0.201 4.119 4.320 0.000 0.000 0.216 322 A C 2.395 180.045 177.584 0.109 0.000 1.190 322 A CA 2.109 54.199 52.037 0.089 0.000 0.617 322 A CB -1.103 17.954 19.000 0.095 0.000 0.827 322 A HN 0.255 nan 8.150 nan 0.000 0.443 323 T N 0.534 115.173 114.554 0.142 0.000 2.624 323 T HA -0.269 4.081 4.350 0.000 0.000 0.268 323 T C 2.002 176.759 174.700 0.095 0.000 1.041 323 T CA 1.986 64.176 62.100 0.149 0.000 1.159 323 T CB -0.453 68.498 68.868 0.139 0.000 0.863 323 T HN 0.634 nan 8.240 nan 0.000 0.434 324 Q N 0.199 120.034 119.800 0.058 0.000 2.226 324 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 324 Q C 2.474 178.526 176.000 0.086 0.000 0.975 324 Q CA 0.762 56.606 55.803 0.068 0.000 0.866 324 Q CB -0.097 28.665 28.738 0.040 0.000 0.915 324 Q HN 0.507 nan 8.270 nan 0.000 0.440 325 E N 0.653 120.896 120.200 0.071 0.000 2.051 325 E HA -0.160 4.190 4.350 0.000 0.000 0.192 325 E C 1.976 178.611 176.600 0.057 0.000 0.991 325 E CA 1.085 57.516 56.400 0.052 0.000 0.799 325 E CB -0.026 29.705 29.700 0.051 0.000 0.748 325 E HN 0.325 nan 8.360 nan 0.000 0.449 326 A N 0.949 123.826 122.820 0.095 0.000 1.877 326 A HA -0.199 4.121 4.320 0.000 0.000 0.216 326 A C 2.030 179.701 177.584 0.145 0.000 1.186 326 A CA 1.434 53.538 52.037 0.112 0.000 0.620 326 A CB -0.818 18.264 19.000 0.137 0.000 0.822 326 A HN 0.354 nan 8.150 nan 0.000 0.443 327 F N -0.197 119.761 119.950 0.014 0.000 2.146 327 F HA -0.101 4.426 4.527 0.000 0.000 0.298 327 F C 2.064 177.870 175.800 0.011 0.000 1.096 327 F CA 1.935 59.938 58.000 0.006 0.000 1.275 327 F CB -0.553 38.420 39.000 -0.045 0.000 1.008 327 F HN 0.219 nan 8.300 nan 0.000 0.480 328 M N 0.871 120.293 119.600 -0.297 0.000 2.108 328 M HA -0.200 4.280 4.480 0.000 0.000 0.261 328 M C 2.302 178.472 176.300 -0.216 0.000 1.066 328 M CA 2.203 57.285 55.300 -0.363 0.000 1.107 328 M CB -0.450 32.055 32.600 -0.158 0.000 1.356 328 M HN 0.204 nan 8.290 nan 0.000 0.406 329 K N -0.785 119.556 120.400 -0.099 0.000 2.097 329 K HA -0.123 4.197 4.320 0.000 0.000 0.205 329 K C 1.836 178.405 176.600 -0.052 0.000 1.050 329 K CA 1.224 57.483 56.287 -0.047 0.000 0.938 329 K CB -0.052 32.448 32.500 -0.001 0.000 0.718 329 K HN 0.155 nan 8.250 nan 0.000 0.442 330 R N 0.373 120.845 120.500 -0.046 0.000 2.193 330 R HA 0.090 4.430 4.340 0.000 0.000 0.213 330 R C 2.253 178.474 176.300 -0.131 0.000 1.055 330 R CA 1.026 57.094 56.100 -0.053 0.000 0.995 330 R CB -0.635 29.675 30.300 0.015 0.000 0.893 330 R HN 0.391 nan 8.270 nan 0.000 0.459 331 A N 1.118 123.829 122.820 -0.182 0.000 1.858 331 A HA -0.145 4.175 4.320 0.000 0.000 0.216 331 A C 2.263 179.770 177.584 -0.127 0.000 1.190 331 A CA 1.388 53.309 52.037 -0.193 0.000 0.617 331 A CB -0.446 18.334 19.000 -0.367 0.000 0.827 331 A HN 0.191 nan 8.150 nan 0.000 0.443 332 M N -0.695 118.842 119.600 -0.106 0.000 2.159 332 M HA -0.162 4.318 4.480 0.000 0.000 0.263 332 M C 2.362 178.652 176.300 -0.015 0.000 1.063 332 M CA 1.450 56.727 55.300 -0.038 0.000 1.110 332 M CB -0.239 32.343 32.600 -0.031 0.000 1.374 332 M HN 0.502 nan 8.290 nan 0.000 0.411 333 A N 0.595 123.385 122.820 -0.051 0.000 1.898 333 A HA -0.166 4.154 4.320 0.000 0.000 0.216 333 A C 1.700 179.156 177.584 -0.213 0.000 1.181 333 A CA 1.776 53.782 52.037 -0.051 0.000 0.620 333 A CB -0.800 18.131 19.000 -0.114 0.000 0.819 333 A HN 0.561 nan 8.150 nan 0.000 0.442 334 N N -0.243 118.248 118.700 -0.348 0.000 2.244 334 N HA -0.148 4.592 4.740 0.000 0.000 0.183 334 N C 1.788 177.214 175.510 -0.140 0.000 1.016 334 N CA 1.419 54.169 53.050 -0.500 0.000 0.866 334 N CB -0.913 36.748 38.487 -1.376 0.000 0.980 334 N HN 0.626 nan 8.380 nan 0.000 0.430 335 C N 1.623 120.940 119.300 0.029 0.000 2.425 335 C HA -0.044 4.417 4.460 0.000 0.000 0.277 335 C C 2.482 177.556 174.990 0.141 0.000 1.280 335 C CA 0.778 59.929 59.018 0.222 0.000 1.744 335 C CB -0.845 27.006 27.740 0.184 0.000 1.989 335 C HN 0.420 nan 8.230 nan 0.000 0.491 336 Q N 0.669 120.538 119.800 0.116 0.000 2.123 336 Q HA -0.009 4.331 4.340 0.000 0.000 0.199 336 Q C 2.545 178.647 176.000 0.171 0.000 0.966 336 Q CA 1.583 57.476 55.803 0.151 0.000 0.845 336 Q CB -0.341 28.519 28.738 0.204 0.000 0.907 336 Q HN 0.779 nan 8.270 nan 0.000 0.439 337 A N 1.363 124.271 122.820 0.148 0.000 1.933 337 A HA -0.101 4.219 4.320 0.000 0.000 0.218 337 A C 2.265 179.937 177.584 0.148 0.000 1.175 337 A CA 1.531 53.648 52.037 0.134 0.000 0.628 337 A CB -0.665 18.331 19.000 -0.007 0.000 0.814 337 A HN 0.382 nan 8.150 nan 0.000 0.444 338 A N -0.826 122.093 122.820 0.166 0.000 2.168 338 A HA 0.020 4.340 4.320 0.000 0.000 0.215 338 A C 1.699 179.362 177.584 0.132 0.000 1.152 338 A CA 1.469 53.614 52.037 0.181 0.000 0.716 338 A CB -0.198 18.933 19.000 0.218 0.000 0.794 338 A HN 0.496 nan 8.150 nan 0.000 0.465 339 K N -1.299 119.172 120.400 0.119 0.000 2.414 339 K HA 0.351 4.671 4.320 0.000 0.000 0.204 339 K C 0.771 177.425 176.600 0.090 0.000 1.026 339 K CA 0.450 56.791 56.287 0.090 0.000 1.108 339 K CB 0.466 33.010 32.500 0.073 0.000 0.855 339 K HN 0.463 nan 8.250 nan 0.000 0.517 340 G N 2.033 110.900 108.800 0.112 0.000 2.221 340 G HA2 -0.317 3.643 3.960 0.000 0.000 0.265 340 G HA3 -0.317 3.643 3.960 0.000 0.000 0.265 340 G C 0.135 175.093 174.900 0.096 0.000 1.041 340 G CA 0.275 45.439 45.100 0.107 0.000 0.807 340 G HN 0.466 nan 8.290 nan 0.000 0.502 341 Q N -1.507 118.360 119.800 0.112 0.000 2.110 341 Q HA 0.323 4.663 4.340 0.000 0.000 0.232 341 Q C -0.018 176.037 176.000 0.091 0.000 0.810 341 Q CA -0.532 55.318 55.803 0.079 0.000 1.083 341 Q CB 1.016 29.789 28.738 0.057 0.000 1.193 341 Q HN 0.609 nan 8.270 nan 0.000 0.471 342 Y N 0.466 120.782 120.300 0.026 0.000 2.334 342 Y HA 0.475 5.025 4.550 0.000 0.000 0.328 342 Y C -0.790 175.121 175.900 0.019 0.000 1.130 342 Y CA -0.813 57.297 58.100 0.016 0.000 1.163 342 Y CB 0.996 39.471 38.460 0.024 0.000 1.207 342 Y HN -0.216 nan 8.280 nan 0.000 0.471 343 V N 6.042 125.421 119.914 -0.891 0.000 2.525 343 V HA 0.145 4.265 4.120 0.000 0.000 0.299 343 V C -0.742 174.768 176.094 -0.975 0.000 1.034 343 V CA -0.978 60.948 62.300 -0.623 0.000 0.863 343 V CB 0.997 32.608 31.823 -0.353 0.000 0.999 343 V HN 0.880 nan 8.190 nan 0.000 0.423 344 H N 3.193 121.987 119.070 -0.459 0.000 3.064 344 H HA 0.306 4.862 4.556 0.000 0.000 0.329 344 H C 0.242 175.454 175.328 -0.193 0.000 1.020 344 H CA 2.279 58.217 56.048 -0.182 0.000 1.402 344 H CB 0.409 30.203 29.762 0.053 0.000 1.379 344 H HN 0.858 nan 8.280 nan 0.000 0.594 345 T N 2.879 116.616 114.554 -1.361 0.000 3.416 345 T HA 0.020 4.370 4.350 0.000 0.000 0.408 345 T C 0.535 174.902 174.700 -0.556 0.000 0.764 345 T CA 0.437 62.017 62.100 -0.866 0.000 2.140 345 T CB -1.408 67.241 68.868 -0.365 0.000 1.743 345 T HN 1.013 nan 8.240 nan 0.000 0.790 346 G N 0.660 109.210 108.800 -0.416 0.000 2.849 346 G HA2 0.590 4.550 3.960 0.000 0.000 0.202 346 G HA3 0.590 4.550 3.960 0.000 0.000 0.202 346 G C 0.644 175.599 174.900 0.091 0.000 1.138 346 G CA 1.119 46.309 45.100 0.149 0.000 0.692 346 G HN 0.765 nan 8.290 nan 0.000 0.786 347 S N -1.506 114.262 115.700 0.113 0.000 3.972 347 S HA 0.516 4.986 4.470 0.000 0.000 0.190 347 S C 0.463 175.134 174.600 0.118 0.000 1.204 347 S CA 0.613 58.874 58.200 0.102 0.000 1.285 347 S CB 0.269 63.528 63.200 0.098 0.000 1.849 347 S HN 0.289 nan 8.310 nan 0.000 0.762 348 S N -0.220 115.555 115.700 0.124 0.000 2.448 348 S HA 0.802 5.272 4.470 0.000 0.000 0.271 348 S C 0.660 175.317 174.600 0.095 0.000 1.145 348 S CA -0.163 58.096 58.200 0.098 0.000 1.022 348 S CB 0.520 63.762 63.200 0.070 0.000 1.202 348 S HN 0.909 nan 8.310 nan 0.000 0.479 349 G N -0.971 107.864 108.800 0.057 0.000 3.190 349 G HA2 0.577 4.537 3.960 0.000 0.000 0.191 349 G HA3 0.577 4.537 3.960 0.000 0.000 0.191 349 G C 0.525 175.440 174.900 0.025 0.000 1.523 349 G CA 0.587 45.706 45.100 0.032 0.000 0.842 349 G HN 1.057 nan 8.290 nan 0.000 0.782 350 A N 0.468 123.300 122.820 0.021 0.000 5.275 350 A HA -0.046 4.275 4.320 0.000 0.000 0.375 350 A C 2.085 179.677 177.584 0.014 0.000 1.552 350 A CA 3.071 55.119 52.037 0.018 0.000 0.785 350 A CB -1.638 17.377 19.000 0.025 0.000 1.536 350 A HN 2.311 nan 8.150 nan 0.000 0.439 351 A N -1.065 121.767 122.820 0.020 0.000 2.849 351 A HA 0.472 4.792 4.320 0.000 0.000 0.246 351 A C 0.796 178.389 177.584 0.015 0.000 1.820 351 A CA 1.764 53.812 52.037 0.018 0.000 1.512 351 A CB -1.412 17.607 19.000 0.031 0.000 0.884 351 A HN 2.282 nan 8.150 nan 0.000 0.626 352 S N -1.034 114.669 115.700 0.005 0.000 4.065 352 S HA -0.002 4.468 4.470 0.000 0.000 0.345 352 S C -0.257 174.335 174.600 -0.012 0.000 0.731 352 S CA 0.266 58.461 58.200 -0.007 0.000 1.019 352 S CB -1.458 61.734 63.200 -0.012 0.000 0.548 352 S HN 1.772 nan 8.310 nan 0.000 0.746 353 T N -0.410 114.134 114.554 -0.017 0.000 3.970 353 T HA 0.343 4.693 4.350 0.000 0.000 0.160 353 T C -0.421 174.269 174.700 -0.017 0.000 0.529 353 T CA 0.117 62.203 62.100 -0.024 0.000 1.005 353 T CB -0.128 68.728 68.868 -0.020 0.000 1.287 353 T HN 0.571 nan 8.240 nan 0.000 0.532 354 Q N 0.642 120.431 119.800 -0.017 0.000 1.903 354 Q HA 0.548 4.888 4.340 0.000 0.000 0.149 354 Q C -0.833 175.163 176.000 -0.006 0.000 0.581 354 Q CA 0.563 56.359 55.803 -0.011 0.000 0.869 354 Q CB 0.630 29.363 28.738 -0.010 0.000 1.030 354 Q HN 0.848 nan 8.270 nan 0.000 0.269 355 S N -0.696 114.996 115.700 -0.013 0.000 2.668 355 S HA 0.131 4.601 4.470 0.000 0.000 0.789 355 S C -1.359 173.233 174.600 -0.015 0.000 0.773 355 S CA 0.004 58.201 58.200 -0.005 0.000 1.581 355 S CB -0.906 62.315 63.200 0.035 0.000 1.142 355 S HN 0.352 nan 8.310 nan 0.000 0.230 356 L N 0.000 121.200 121.223 -0.038 0.000 2.949 356 L HA 0.000 4.340 4.340 0.000 0.000 0.249 356 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 356 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 356 L HN 0.000 nan 8.230 nan 0.000 0.502