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 2q35_1_A DATA FIRST_RESID 15 DATA SEQUENCE NAVVQLTELG NGVVQITMKD ESSRNGFSPS IVEGLRHCFS VVAQNQQYKV DATA SEQUENCE VILTGYGNYF SSGASKEFLI RKTRGEVEVL DLSGLILDCE IPIIAAMQGH DATA SEQUENCE SFGGGLLLGL YADFVVFSQE SVYATNFMKY GFTPVGATSL ILREKLGSEL DATA SEQUENCE AQEMIYTGEN YRGKELAERG IPFPVVSRQD VLNYAQQLGQ KIAKSPRLSL DATA SEQUENCE VALKQHLSAD IKAKFPEAIK KELEIHQVTF NQPEIASRIQ QEF 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.490 175.510 -0.033 0.000 1.280 15 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 15 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 16 A N 0.156 122.957 122.820 -0.032 0.000 2.520 16 A HA 0.236 4.556 4.320 -0.001 0.000 0.235 16 A C 1.603 179.169 177.584 -0.030 0.000 1.065 16 A CA 0.213 52.231 52.037 -0.033 0.000 0.764 16 A CB -0.011 18.969 19.000 -0.032 0.000 1.002 16 A HN 0.963 nan 8.150 nan 0.000 0.502 17 V N 0.786 120.681 119.914 -0.032 0.000 3.141 17 V HA 0.117 4.236 4.120 -0.001 0.000 0.265 17 V C 0.480 176.559 176.094 -0.025 0.000 1.126 17 V CA 0.931 63.205 62.300 -0.043 0.000 1.141 17 V CB -1.154 30.640 31.823 -0.048 0.000 0.743 17 V HN 0.466 nan 8.190 nan 0.000 0.492 18 V N 1.990 121.902 119.914 -0.003 0.000 2.444 18 V HA 0.587 4.706 4.120 -0.001 0.000 0.294 18 V C -0.705 175.397 176.094 0.013 0.000 1.022 18 V CA -0.494 61.811 62.300 0.007 0.000 0.850 18 V CB 1.536 33.374 31.823 0.025 0.000 0.992 18 V HN 0.453 nan 8.190 nan 0.000 0.426 19 Q N 3.383 123.181 119.800 -0.004 0.000 2.356 19 Q HA 0.596 4.935 4.340 -0.001 0.000 0.270 19 Q C -1.301 174.679 176.000 -0.033 0.000 1.058 19 Q CA -0.817 54.984 55.803 -0.004 0.000 0.802 19 Q CB 3.283 32.017 28.738 -0.006 0.000 1.303 19 Q HN 0.672 nan 8.270 nan 0.000 0.444 20 L N 2.052 123.254 121.223 -0.035 0.000 2.296 20 L HA 0.592 4.932 4.340 -0.001 0.000 0.286 20 L C -0.619 176.213 176.870 -0.063 0.000 1.023 20 L CA 0.123 54.916 54.840 -0.079 0.000 0.812 20 L CB 1.578 43.585 42.059 -0.087 0.000 1.223 20 L HN 0.711 nan 8.230 nan 0.000 0.421 21 T N 0.620 115.120 114.554 -0.091 0.000 2.907 21 T HA 0.596 4.946 4.350 -0.001 0.000 0.292 21 T C -0.445 174.176 174.700 -0.131 0.000 1.043 21 T CA -0.882 61.172 62.100 -0.077 0.000 1.003 21 T CB 1.425 70.263 68.868 -0.050 0.000 1.084 21 T HN 0.628 nan 8.240 nan 0.000 0.483 22 E N 1.068 121.208 120.200 -0.099 0.000 2.197 22 E HA 0.361 4.711 4.350 -0.001 0.000 0.281 22 E C 0.242 176.793 176.600 -0.081 0.000 0.995 22 E CA -0.511 55.817 56.400 -0.121 0.000 0.808 22 E CB 1.395 31.071 29.700 -0.040 0.000 1.093 22 E HN 0.541 nan 8.360 nan 0.000 0.394 23 L N 2.156 123.321 121.223 -0.096 0.000 2.664 23 L HA 0.316 4.655 4.340 -0.001 0.000 0.233 23 L C 0.787 177.631 176.870 -0.043 0.000 1.113 23 L CA -0.016 54.787 54.840 -0.062 0.000 0.896 23 L CB 0.083 42.102 42.059 -0.068 0.000 1.163 23 L HN 0.768 nan 8.230 nan 0.000 0.497 24 G N 0.267 109.045 108.800 -0.036 0.000 2.650 24 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.686 24 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.686 24 G C -0.011 174.884 174.900 -0.009 0.000 1.205 24 G CA -0.504 44.588 45.100 -0.012 0.000 0.781 24 G HN 0.218 nan 8.290 nan 0.000 0.648 25 N N -0.872 117.833 118.700 0.009 0.000 2.714 25 N HA -0.167 4.572 4.740 -0.001 0.000 0.250 25 N C 1.772 177.297 175.510 0.025 0.000 1.117 25 N CA 3.098 56.155 53.050 0.013 0.000 0.719 25 N CB -1.227 37.258 38.487 -0.003 0.000 1.081 25 N HN 2.699 nan 8.380 nan 0.000 0.557 26 G N -2.426 106.404 108.800 0.049 0.000 2.176 26 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.253 26 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.253 26 G C -0.006 174.896 174.900 0.003 0.000 0.979 26 G CA 0.262 45.416 45.100 0.090 0.000 0.641 26 G HN 0.460 nan 8.290 nan 0.000 0.530 27 V N 1.475 121.357 119.914 -0.053 0.000 2.465 27 V HA 0.655 4.774 4.120 -0.001 0.000 0.279 27 V C 0.890 176.866 176.094 -0.197 0.000 1.045 27 V CA -0.071 62.170 62.300 -0.099 0.000 0.938 27 V CB 1.416 33.197 31.823 -0.071 0.000 0.986 27 V HN 1.151 nan 8.190 nan 0.000 0.467 28 V N 2.700 122.459 119.914 -0.259 0.000 3.001 28 V HA 0.721 4.841 4.120 -0.001 0.000 0.314 28 V C -0.788 175.178 176.094 -0.213 0.000 1.099 28 V CA -0.784 61.309 62.300 -0.344 0.000 0.989 28 V CB 1.921 33.334 31.823 -0.683 0.000 1.040 28 V HN 0.877 nan 8.190 nan 0.000 0.434 29 Q N 1.840 121.530 119.800 -0.183 0.000 2.340 29 Q HA 0.677 5.017 4.340 -0.001 0.000 0.268 29 Q C -1.636 174.287 176.000 -0.129 0.000 1.031 29 Q CA -0.755 54.979 55.803 -0.115 0.000 0.804 29 Q CB 2.126 30.824 28.738 -0.067 0.000 1.286 29 Q HN 0.886 nan 8.270 nan 0.000 0.448 30 I N 3.330 123.826 120.570 -0.124 0.000 2.355 30 I HA 0.309 4.479 4.170 -0.001 0.000 0.288 30 I C -0.633 175.456 176.117 -0.047 0.000 0.999 30 I CA -0.448 60.771 61.300 -0.135 0.000 1.163 30 I CB 1.974 39.810 38.000 -0.272 0.000 1.316 30 I HN 0.540 nan 8.210 nan 0.000 0.454 31 T N 7.333 121.871 114.554 -0.026 0.000 2.786 31 T HA 0.500 4.850 4.350 -0.001 0.000 0.283 31 T C -0.095 174.615 174.700 0.017 0.000 0.992 31 T CA -0.548 61.561 62.100 0.015 0.000 0.954 31 T CB 1.097 69.979 68.868 0.024 0.000 0.934 31 T HN 0.379 nan 8.240 nan 0.000 0.440 32 M N 3.352 122.968 119.600 0.027 0.000 2.144 32 M HA 0.377 4.857 4.480 -0.001 0.000 0.356 32 M C 0.438 176.800 176.300 0.104 0.000 1.217 32 M CA -0.140 55.179 55.300 0.031 0.000 1.087 32 M CB 0.892 33.480 32.600 -0.020 0.000 1.609 32 M HN 0.394 nan 8.290 nan 0.000 0.467 33 K N 2.529 122.932 120.400 0.006 0.000 3.098 33 K HA 0.136 4.456 4.320 -0.001 0.000 0.170 33 K C -1.258 175.176 176.600 -0.276 0.000 1.106 33 K CA -0.199 55.977 56.287 -0.184 0.000 0.864 33 K CB 0.554 32.941 32.500 -0.189 0.000 1.047 33 K HN 0.520 nan 8.250 nan 0.000 0.609 34 D N 2.199 122.498 120.400 -0.168 0.000 2.524 34 D HA 0.081 4.721 4.640 -0.001 0.000 0.222 34 D C 0.633 176.822 176.300 -0.185 0.000 1.142 34 D CA -0.098 53.819 54.000 -0.140 0.000 0.973 34 D CB 0.847 41.624 40.800 -0.038 0.000 1.025 34 D HN 0.403 nan 8.370 nan 0.000 0.519 35 E N 0.539 120.517 120.200 -0.371 0.000 2.118 35 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 35 E C 1.794 178.356 176.600 -0.063 0.000 0.992 35 E CA 1.247 57.481 56.400 -0.276 0.000 0.804 35 E CB 0.085 29.610 29.700 -0.291 0.000 0.741 35 E HN 0.504 nan 8.360 nan 0.000 0.458 36 S N 0.787 116.446 115.700 -0.068 0.000 2.419 36 S HA -0.133 4.337 4.470 -0.001 0.000 0.233 36 S C 2.028 176.611 174.600 -0.029 0.000 1.016 36 S CA 1.315 59.496 58.200 -0.032 0.000 0.974 36 S CB -0.160 63.025 63.200 -0.025 0.000 0.786 36 S HN 0.251 nan 8.310 nan 0.000 0.492 37 S N 0.115 115.793 115.700 -0.037 0.000 2.559 37 S HA 0.371 4.841 4.470 -0.001 0.000 0.226 37 S C 0.364 174.902 174.600 -0.104 0.000 1.000 37 S CA -0.601 57.571 58.200 -0.047 0.000 0.948 37 S CB -0.280 62.908 63.200 -0.020 0.000 0.870 37 S HN 0.395 nan 8.310 nan 0.000 0.497 38 R N 1.832 122.261 120.500 -0.117 0.000 3.264 38 R HA -0.140 4.199 4.340 -0.001 0.000 0.251 38 R C -0.746 175.479 176.300 -0.125 0.000 0.971 38 R CA 0.510 56.425 56.100 -0.308 0.000 0.658 38 R CB -2.636 27.105 30.300 -0.931 0.000 1.095 38 R HN 0.483 nan 8.270 nan 0.000 0.443 39 N N -2.297 116.455 118.700 0.087 0.000 2.727 39 N HA -0.162 4.578 4.740 -0.001 0.000 0.249 39 N C 0.511 176.031 175.510 0.017 0.000 1.048 39 N CA 1.523 54.621 53.050 0.082 0.000 0.714 39 N CB -1.024 37.531 38.487 0.114 0.000 0.959 39 N HN 0.699 nan 8.380 nan 0.000 0.544 40 G N -1.061 107.731 108.800 -0.013 0.000 2.651 40 G HA2 0.338 4.298 3.960 -0.001 0.000 0.260 40 G HA3 0.338 4.298 3.960 -0.001 0.000 0.260 40 G C 0.193 175.167 174.900 0.123 0.000 1.216 40 G CA -0.513 44.558 45.100 -0.049 0.000 0.913 40 G HN 0.172 nan 8.290 nan 0.000 0.535 41 F N 1.489 121.395 119.950 -0.074 0.000 2.727 41 F HA 0.181 4.708 4.527 -0.001 0.000 0.349 41 F C 1.731 177.466 175.800 -0.109 0.000 1.172 41 F CA -1.176 56.764 58.000 -0.101 0.000 1.355 41 F CB -1.420 37.486 39.000 -0.157 0.000 1.546 41 F HN 0.268 nan 8.300 nan 0.000 0.596 42 S N -0.127 115.640 115.700 0.112 0.000 2.593 42 S HA 0.233 4.703 4.470 -0.001 0.000 0.269 42 S C -1.540 173.083 174.600 0.039 0.000 1.334 42 S CA -1.064 57.169 58.200 0.054 0.000 1.015 42 S CB 1.271 64.494 63.200 0.038 0.000 0.912 42 S HN 0.054 nan 8.310 nan 0.000 0.541 43 P HA -0.147 nan 4.420 nan 0.000 0.216 43 P C 1.794 179.103 177.300 0.016 0.000 1.150 43 P CA 1.772 64.886 63.100 0.023 0.000 0.843 43 P CB -0.201 31.516 31.700 0.029 0.000 0.787 44 S N -1.440 114.269 115.700 0.015 0.000 2.406 44 S HA -0.092 4.378 4.470 -0.001 0.000 0.228 44 S C 1.975 176.584 174.600 0.014 0.000 1.020 44 S CA 0.793 58.998 58.200 0.008 0.000 0.965 44 S CB -1.270 61.929 63.200 -0.002 0.000 0.798 44 S HN -0.069 nan 8.310 nan 0.000 0.488 45 I N 1.776 122.360 120.570 0.025 0.000 2.252 45 I HA -0.073 4.097 4.170 -0.001 0.000 0.245 45 I C 2.527 178.659 176.117 0.025 0.000 1.102 45 I CA 0.849 62.170 61.300 0.036 0.000 1.385 45 I CB -1.214 36.828 38.000 0.070 0.000 1.064 45 I HN 0.236 nan 8.210 nan 0.000 0.414 46 V N 0.944 120.859 119.914 0.002 0.000 2.295 46 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 46 V C 2.586 178.685 176.094 0.008 0.000 1.049 46 V CA 2.079 64.360 62.300 -0.032 0.000 1.024 46 V CB -0.640 31.146 31.823 -0.062 0.000 0.648 46 V HN 0.354 nan 8.190 nan 0.000 0.447 47 E N 0.903 121.114 120.200 0.018 0.000 2.106 47 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 47 E C 2.154 178.797 176.600 0.072 0.000 0.984 47 E CA 1.560 57.982 56.400 0.036 0.000 0.806 47 E CB -0.695 29.016 29.700 0.019 0.000 0.750 47 E HN 0.467 nan 8.360 nan 0.000 0.458 48 G N 0.363 109.200 108.800 0.062 0.000 2.403 48 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.216 48 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.216 48 G C 1.575 176.548 174.900 0.121 0.000 1.154 48 G CA 0.651 45.804 45.100 0.089 0.000 0.784 48 G HN 0.281 nan 8.290 nan 0.000 0.538 49 L N -0.186 121.106 121.223 0.114 0.000 2.017 49 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 49 L C 2.946 179.976 176.870 0.267 0.000 1.073 49 L CA 1.206 56.164 54.840 0.198 0.000 0.745 49 L CB -0.373 41.797 42.059 0.186 0.000 0.894 49 L HN 0.165 nan 8.230 nan 0.000 0.432 50 R N -0.483 120.117 120.500 0.166 0.000 2.083 50 R HA -0.270 4.070 4.340 -0.001 0.000 0.237 50 R C 2.414 178.812 176.300 0.164 0.000 1.137 50 R CA 2.248 58.437 56.100 0.147 0.000 0.951 50 R CB -0.420 29.930 30.300 0.083 0.000 0.851 50 R HN 0.387 nan 8.270 nan 0.000 0.434 51 H N -0.181 118.930 119.070 0.069 0.000 2.290 51 H HA -0.119 4.437 4.556 -0.001 0.000 0.298 51 H C 2.130 177.484 175.328 0.044 0.000 1.087 51 H CA 2.436 58.512 56.048 0.047 0.000 1.291 51 H CB -0.513 29.263 29.762 0.024 0.000 1.369 51 H HN 0.276 nan 8.280 nan 0.000 0.492 52 C N -0.249 119.022 119.300 -0.048 0.000 2.440 52 C HA -0.065 4.394 4.460 -0.001 0.000 0.278 52 C C 2.597 177.455 174.990 -0.220 0.000 1.295 52 C CA 0.744 59.647 59.018 -0.192 0.000 1.738 52 C CB -1.459 26.179 27.740 -0.170 0.000 1.987 52 C HN 0.521 nan 8.230 nan 0.000 0.492 53 F N 0.826 120.748 119.950 -0.047 0.000 2.293 53 F HA -0.108 4.418 4.527 -0.001 0.000 0.300 53 F C 2.725 178.499 175.800 -0.043 0.000 1.086 53 F CA 1.609 59.593 58.000 -0.027 0.000 1.375 53 F CB -0.635 38.356 39.000 -0.015 0.000 1.045 53 F HN 0.161 nan 8.300 nan 0.000 0.516 54 S N -0.132 115.612 115.700 0.073 0.000 2.356 54 S HA -0.150 4.320 4.470 -0.001 0.000 0.223 54 S C 2.274 176.839 174.600 -0.058 0.000 1.032 54 S CA 1.504 59.702 58.200 -0.002 0.000 1.005 54 S CB -0.582 62.598 63.200 -0.032 0.000 0.867 54 S HN 0.090 nan 8.310 nan 0.000 0.449 55 V N 1.586 121.401 119.914 -0.165 0.000 2.332 55 V HA -0.149 3.970 4.120 -0.001 0.000 0.248 55 V C 2.510 178.603 176.094 -0.001 0.000 1.055 55 V CA 1.899 64.125 62.300 -0.124 0.000 1.038 55 V CB -0.784 30.924 31.823 -0.191 0.000 0.651 55 V HN 0.432 nan 8.190 nan 0.000 0.450 56 V N 0.285 120.231 119.914 0.053 0.000 2.287 56 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 56 V C 2.708 178.870 176.094 0.114 0.000 1.053 56 V CA 2.153 64.566 62.300 0.189 0.000 1.027 56 V CB -1.156 30.738 31.823 0.119 0.000 0.646 56 V HN 0.583 nan 8.190 nan 0.000 0.447 57 A N -1.019 121.851 122.820 0.082 0.000 2.024 57 A HA -0.277 4.043 4.320 -0.001 0.000 0.220 57 A C 2.105 179.687 177.584 -0.002 0.000 1.164 57 A CA 1.876 53.944 52.037 0.053 0.000 0.643 57 A CB -0.407 18.624 19.000 0.052 0.000 0.806 57 A HN 0.685 nan 8.150 nan 0.000 0.451 58 Q N -0.988 118.791 119.800 -0.034 0.000 2.424 58 Q HA 0.046 4.385 4.340 -0.001 0.000 0.204 58 Q C 0.137 176.056 176.000 -0.136 0.000 0.933 58 Q CA -0.022 55.740 55.803 -0.069 0.000 0.929 58 Q CB 0.159 28.860 28.738 -0.061 0.000 1.037 58 Q HN 0.497 nan 8.270 nan 0.000 0.511 59 N N 1.004 119.565 118.700 -0.232 0.000 2.527 59 N HA 0.024 4.764 4.740 -0.001 0.000 0.236 59 N C 0.374 175.675 175.510 -0.348 0.000 0.999 59 N CA 0.032 52.816 53.050 -0.444 0.000 0.935 59 N CB 0.983 38.834 38.487 -1.060 0.000 1.132 59 N HN 0.048 nan 8.380 nan 0.000 0.511 60 Q N 1.296 120.976 119.800 -0.201 0.000 2.364 60 Q HA -0.081 4.259 4.340 -0.001 0.000 0.209 60 Q C 0.619 176.571 176.000 -0.079 0.000 0.977 60 Q CA 1.040 56.781 55.803 -0.102 0.000 0.885 60 Q CB 0.349 29.046 28.738 -0.069 0.000 0.941 60 Q HN 0.657 nan 8.270 nan 0.000 0.464 61 Q N -0.599 119.113 119.800 -0.146 0.000 2.389 61 Q HA -0.019 4.321 4.340 -0.001 0.000 0.204 61 Q C -0.064 176.015 176.000 0.132 0.000 0.944 61 Q CA 0.350 56.133 55.803 -0.032 0.000 0.908 61 Q CB 0.071 28.783 28.738 -0.043 0.000 1.002 61 Q HN 0.320 nan 8.270 nan 0.000 0.493 62 Y N 0.858 121.156 120.300 -0.003 0.000 2.359 62 Y HA 0.117 4.667 4.550 0.000 0.000 0.330 62 Y C 1.389 177.294 175.900 0.009 0.000 1.143 62 Y CA -0.311 57.788 58.100 -0.002 0.000 1.318 62 Y CB 0.533 38.987 38.460 -0.010 0.000 1.234 62 Y HN -0.108 nan 8.280 nan 0.000 0.522 63 K N 1.025 121.527 120.400 0.169 0.000 2.474 63 K HA 0.332 4.652 4.320 -0.001 0.000 0.202 63 K C -0.838 175.810 176.600 0.080 0.000 1.248 63 K CA 0.342 56.690 56.287 0.102 0.000 0.946 63 K CB 1.048 33.590 32.500 0.069 0.000 1.102 63 K HN 0.296 nan 8.250 nan 0.000 0.541 64 V N 1.893 121.836 119.914 0.049 0.000 2.733 64 V HA 0.301 4.421 4.120 -0.001 0.000 0.306 64 V C -0.857 175.238 176.094 0.002 0.000 1.084 64 V CA -0.998 61.325 62.300 0.038 0.000 0.905 64 V CB 2.303 34.131 31.823 0.008 0.000 1.010 64 V HN -0.210 nan 8.190 nan 0.000 0.424 65 V N 5.544 125.484 119.914 0.042 0.000 2.398 65 V HA 0.512 4.632 4.120 -0.001 0.000 0.286 65 V C -0.168 175.948 176.094 0.037 0.000 1.026 65 V CA -0.399 61.904 62.300 0.004 0.000 0.868 65 V CB 1.776 33.638 31.823 0.064 0.000 0.982 65 V HN 0.681 nan 8.190 nan 0.000 0.443 66 I N 5.811 126.377 120.570 -0.005 0.000 2.312 66 I HA 0.330 4.500 4.170 -0.001 0.000 0.290 66 I C -0.572 175.576 176.117 0.052 0.000 1.008 66 I CA -0.528 60.792 61.300 0.034 0.000 1.226 66 I CB 1.495 39.500 38.000 0.008 0.000 1.371 66 I HN 0.392 nan 8.210 nan 0.000 0.468 67 L N 7.226 128.530 121.223 0.134 0.000 2.275 67 L HA 0.623 4.962 4.340 -0.001 0.000 0.288 67 L C -0.169 176.885 176.870 0.306 0.000 1.046 67 L CA 0.647 55.606 54.840 0.198 0.000 0.805 67 L CB 1.500 43.749 42.059 0.315 0.000 1.193 67 L HN 0.614 nan 8.230 nan 0.000 0.426 68 T N 2.421 117.116 114.554 0.235 0.000 2.816 68 T HA 0.785 5.135 4.350 -0.001 0.000 0.299 68 T C -0.118 174.670 174.700 0.146 0.000 1.230 68 T CA 0.001 62.277 62.100 0.293 0.000 1.007 68 T CB 1.236 70.208 68.868 0.173 0.000 1.289 68 T HN 0.812 nan 8.240 nan 0.000 0.508 69 G N 0.093 109.005 108.800 0.186 0.000 2.782 69 G HA2 0.663 4.623 3.960 -0.001 0.000 0.201 69 G HA3 0.663 4.623 3.960 -0.001 0.000 0.201 69 G C -1.400 173.609 174.900 0.182 0.000 1.374 69 G CA -0.431 44.732 45.100 0.106 0.000 1.039 69 G HN 0.905 nan 8.290 nan 0.000 0.576 70 Y N -2.552 117.788 120.300 0.066 0.000 2.524 70 Y HA 0.600 5.151 4.550 0.001 0.000 0.347 70 Y C 0.736 176.682 175.900 0.078 0.000 1.005 70 Y CA -0.604 57.533 58.100 0.061 0.000 1.025 70 Y CB 1.112 39.605 38.460 0.055 0.000 1.275 70 Y HN 1.584 nan 8.280 nan 0.000 0.460 71 G N 2.732 111.504 108.800 -0.047 0.000 2.651 71 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.315 71 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.315 71 G C 0.450 175.155 174.900 -0.324 0.000 1.258 71 G CA 0.913 45.925 45.100 -0.148 0.000 1.002 71 G HN 0.833 nan 8.290 nan 0.000 0.551 72 N N 0.488 118.909 118.700 -0.465 0.000 2.398 72 N HA 0.184 4.923 4.740 -0.001 0.000 0.188 72 N C -0.387 174.515 175.510 -1.013 0.000 1.122 72 N CA 0.643 53.261 53.050 -0.721 0.000 0.866 72 N CB 0.121 38.158 38.487 -0.751 0.000 0.970 72 N HN 0.460 nan 8.380 nan 0.000 0.462 73 Y N -0.959 119.063 120.300 -0.464 0.000 2.361 73 Y HA 0.208 4.758 4.550 0.001 0.000 0.337 73 Y C 0.533 176.326 175.900 -0.178 0.000 0.965 73 Y CA -1.133 56.790 58.100 -0.295 0.000 1.091 73 Y CB 1.029 39.327 38.460 -0.270 0.000 1.182 73 Y HN -0.202 nan 8.280 nan 0.000 0.450 74 F N 1.279 121.197 119.950 -0.053 0.000 2.092 74 F HA 0.262 4.789 4.527 0.001 0.000 0.286 74 F C 0.623 176.469 175.800 0.076 0.000 1.116 74 F CA 1.044 59.040 58.000 -0.007 0.000 1.185 74 F CB 0.265 39.240 39.000 -0.042 0.000 1.034 74 F HN 0.368 nan 8.300 nan 0.000 0.479 75 S N -0.970 114.758 115.700 0.047 0.000 2.562 75 S HA 0.358 4.828 4.470 -0.001 0.000 0.274 75 S C -0.184 174.455 174.600 0.065 0.000 1.160 75 S CA -0.420 57.761 58.200 -0.033 0.000 0.933 75 S CB 1.489 64.626 63.200 -0.106 0.000 1.100 75 S HN 0.156 nan 8.310 nan 0.000 0.468 76 S N 2.936 118.648 115.700 0.020 0.000 2.575 76 S HA 0.425 4.895 4.470 -0.001 0.000 0.215 76 S C 1.267 175.763 174.600 -0.172 0.000 0.966 76 S CA 0.224 58.485 58.200 0.102 0.000 0.911 76 S CB -0.367 62.867 63.200 0.057 0.000 0.780 76 S HN 1.560 nan 8.310 nan 0.000 0.514 77 G N 2.020 110.454 108.800 -0.609 0.000 2.564 77 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.273 77 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.273 77 G C 0.051 174.421 174.900 -0.884 0.000 1.242 77 G CA -0.500 43.817 45.100 -1.305 0.000 0.951 77 G HN 0.930 nan 8.290 nan 0.000 0.564 78 A N -0.012 122.505 122.820 -0.504 0.000 2.440 78 A HA 0.654 4.974 4.320 -0.001 0.000 0.251 78 A C 1.084 178.606 177.584 -0.102 0.000 1.089 78 A CA 1.192 53.080 52.037 -0.248 0.000 0.779 78 A CB 0.063 19.002 19.000 -0.102 0.000 1.022 78 A HN 2.399 nan 8.150 nan 0.000 0.492 79 S N 2.275 117.947 115.700 -0.046 0.000 2.585 79 S HA 0.198 4.668 4.470 -0.001 0.000 0.273 79 S C 0.795 175.409 174.600 0.023 0.000 1.339 79 S CA -0.128 58.066 58.200 -0.011 0.000 1.028 79 S CB 0.863 64.079 63.200 0.027 0.000 0.906 79 S HN 0.661 nan 8.310 nan 0.000 0.528 80 K N 0.828 121.139 120.400 -0.148 0.000 2.097 80 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 80 K C 2.078 178.669 176.600 -0.014 0.000 1.049 80 K CA 1.544 57.660 56.287 -0.284 0.000 0.933 80 K CB -0.106 31.866 32.500 -0.879 0.000 0.717 80 K HN 0.631 nan 8.250 nan 0.000 0.442 81 E N 0.294 120.556 120.200 0.103 0.000 2.077 81 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 81 E C 1.878 178.599 176.600 0.202 0.000 0.989 81 E CA 1.051 57.603 56.400 0.254 0.000 0.800 81 E CB -0.278 29.553 29.700 0.218 0.000 0.746 81 E HN 0.309 nan 8.360 nan 0.000 0.452 82 F N 1.717 121.701 119.950 0.057 0.000 2.102 82 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 82 F C 2.195 178.033 175.800 0.062 0.000 1.105 82 F CA 1.167 59.199 58.000 0.052 0.000 1.239 82 F CB -0.211 38.814 39.000 0.041 0.000 0.991 82 F HN -0.109 nan 8.300 nan 0.000 0.474 83 L N -0.047 121.280 121.223 0.174 0.000 2.083 83 L HA -0.255 4.085 4.340 -0.001 0.000 0.209 83 L C 2.471 179.419 176.870 0.129 0.000 1.083 83 L CA 0.719 55.638 54.840 0.132 0.000 0.752 83 L CB -0.770 41.374 42.059 0.142 0.000 0.899 83 L HN 0.210 nan 8.230 nan 0.000 0.433 84 I N 0.056 120.696 120.570 0.117 0.000 2.226 84 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 84 I C 2.685 178.821 176.117 0.031 0.000 1.100 84 I CA 1.517 62.881 61.300 0.107 0.000 1.374 84 I CB -0.967 37.132 38.000 0.166 0.000 1.057 84 I HN 0.282 nan 8.210 nan 0.000 0.413 85 R N 0.715 121.195 120.500 -0.033 0.000 2.091 85 R HA -0.203 4.137 4.340 -0.001 0.000 0.238 85 R C 2.292 178.505 176.300 -0.145 0.000 1.136 85 R CA 1.456 57.496 56.100 -0.101 0.000 0.959 85 R CB -0.315 29.894 30.300 -0.153 0.000 0.856 85 R HN 0.271 nan 8.270 nan 0.000 0.437 86 K N 0.241 120.497 120.400 -0.240 0.000 2.147 86 K HA -0.135 4.185 4.320 -0.001 0.000 0.205 86 K C 1.969 178.647 176.600 0.130 0.000 1.049 86 K CA 1.816 57.990 56.287 -0.189 0.000 0.936 86 K CB -0.027 32.227 32.500 -0.410 0.000 0.722 86 K HN 0.327 nan 8.250 nan 0.000 0.446 87 T N -1.521 113.168 114.554 0.225 0.000 2.881 87 T HA -0.102 4.247 4.350 -0.001 0.000 0.270 87 T C 1.600 176.334 174.700 0.056 0.000 1.068 87 T CA 0.812 63.001 62.100 0.148 0.000 1.131 87 T CB -0.187 68.661 68.868 -0.032 0.000 0.871 87 T HN 0.244 nan 8.240 nan 0.000 0.479 88 R N 0.877 121.392 120.500 0.024 0.000 2.310 88 R HA 0.320 4.660 4.340 -0.001 0.000 0.202 88 R C 1.681 177.978 176.300 -0.005 0.000 0.933 88 R CA 0.361 56.461 56.100 0.001 0.000 1.054 88 R CB -0.057 30.236 30.300 -0.011 0.000 0.985 88 R HN 0.574 nan 8.270 nan 0.000 0.489 89 G N 1.827 110.625 108.800 -0.003 0.000 2.160 89 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.244 89 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.244 89 G C 0.515 175.388 174.900 -0.045 0.000 1.022 89 G CA 0.334 45.422 45.100 -0.020 0.000 0.741 89 G HN 0.425 nan 8.290 nan 0.000 0.508 90 E N -1.137 119.020 120.200 -0.071 0.000 2.170 90 E HA 0.181 4.531 4.350 -0.001 0.000 0.191 90 E C 1.339 177.884 176.600 -0.090 0.000 0.981 90 E CA 1.432 57.789 56.400 -0.072 0.000 0.830 90 E CB 0.269 29.924 29.700 -0.075 0.000 0.775 90 E HN 0.961 nan 8.360 nan 0.000 0.470 91 V N -1.326 118.489 119.914 -0.165 0.000 3.130 91 V HA 0.460 4.580 4.120 -0.001 0.000 0.310 91 V C -0.744 175.270 176.094 -0.134 0.000 1.158 91 V CA -1.166 61.043 62.300 -0.150 0.000 1.029 91 V CB 2.221 33.872 31.823 -0.287 0.000 1.057 91 V HN -0.110 nan 8.190 nan 0.000 0.436 92 E N 0.288 120.486 120.200 -0.004 0.000 2.259 92 E HA 0.633 4.983 4.350 -0.001 0.000 0.257 92 E C -1.099 175.590 176.600 0.149 0.000 0.998 92 E CA -1.096 55.315 56.400 0.017 0.000 0.866 92 E CB 2.158 31.871 29.700 0.021 0.000 1.220 92 E HN 0.586 nan 8.360 nan 0.000 0.415 93 V N 2.277 122.236 119.914 0.075 0.000 2.529 93 V HA -0.018 4.101 4.120 -0.001 0.000 0.292 93 V C 0.115 176.266 176.094 0.095 0.000 1.028 93 V CA 0.180 62.535 62.300 0.092 0.000 1.074 93 V CB -0.329 31.456 31.823 -0.062 0.000 0.958 93 V HN 0.407 nan 8.190 nan 0.000 0.481 94 L N 4.929 126.209 121.223 0.095 0.000 2.416 94 L HA 0.339 4.679 4.340 -0.001 0.000 0.272 94 L C 0.217 177.093 176.870 0.009 0.000 1.161 94 L CA 0.371 55.214 54.840 0.005 0.000 0.845 94 L CB 0.361 42.374 42.059 -0.076 0.000 1.119 94 L HN 0.631 nan 8.230 nan 0.000 0.464 95 D N 2.990 123.368 120.400 -0.036 0.000 2.358 95 D HA 0.257 4.896 4.640 -0.001 0.000 0.253 95 D C -0.174 176.078 176.300 -0.080 0.000 1.288 95 D CA -0.406 53.587 54.000 -0.013 0.000 0.950 95 D CB 1.334 42.139 40.800 0.007 0.000 1.197 95 D HN 0.191 nan 8.370 nan 0.000 0.550 96 L N 2.574 123.724 121.223 -0.122 0.000 2.611 96 L HA 0.098 4.438 4.340 -0.001 0.000 0.229 96 L C 2.308 179.100 176.870 -0.130 0.000 1.137 96 L CA 0.384 55.118 54.840 -0.178 0.000 0.901 96 L CB -0.432 41.418 42.059 -0.349 0.000 1.098 96 L HN 0.434 nan 8.230 nan 0.000 0.456 97 S N -1.026 114.589 115.700 -0.142 0.000 2.368 97 S HA -0.136 4.334 4.470 -0.001 0.000 0.225 97 S C 2.187 176.512 174.600 -0.460 0.000 1.030 97 S CA 1.134 59.026 58.200 -0.514 0.000 0.999 97 S CB -1.048 61.827 63.200 -0.543 0.000 0.844 97 S HN 0.381 nan 8.310 nan 0.000 0.459 98 G N 1.848 110.478 108.800 -0.284 0.000 2.442 98 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.219 98 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.219 98 G C 1.361 176.101 174.900 -0.267 0.000 1.141 98 G CA 0.973 45.919 45.100 -0.256 0.000 0.763 98 G HN 0.428 nan 8.290 nan 0.000 0.554 99 L N 0.849 121.917 121.223 -0.258 0.000 2.012 99 L HA -0.053 4.287 4.340 -0.001 0.000 0.210 99 L C 2.635 179.196 176.870 -0.515 0.000 1.073 99 L CA 1.396 56.051 54.840 -0.307 0.000 0.748 99 L CB -0.487 41.424 42.059 -0.247 0.000 0.891 99 L HN 0.129 nan 8.230 nan 0.000 0.431 100 I N -1.168 119.119 120.570 -0.471 0.000 2.277 100 I HA -0.203 3.967 4.170 -0.001 0.000 0.243 100 I C 2.468 178.352 176.117 -0.389 0.000 1.094 100 I CA 1.002 62.001 61.300 -0.502 0.000 1.393 100 I CB -1.022 36.858 38.000 -0.201 0.000 1.078 100 I HN 0.235 nan 8.210 nan 0.000 0.417 101 L N 0.335 121.322 121.223 -0.393 0.000 2.291 101 L HA -0.159 4.181 4.340 -0.001 0.000 0.214 101 L C 1.788 178.502 176.870 -0.260 0.000 1.120 101 L CA 0.828 55.452 54.840 -0.359 0.000 0.799 101 L CB -0.514 41.223 42.059 -0.537 0.000 0.925 101 L HN 0.169 nan 8.230 nan 0.000 0.446 102 D N -0.654 119.596 120.400 -0.251 0.000 2.312 102 D HA -0.073 4.567 4.640 -0.001 0.000 0.211 102 D C 0.849 177.079 176.300 -0.117 0.000 0.964 102 D CA 0.354 54.254 54.000 -0.167 0.000 0.877 102 D CB -0.187 40.524 40.800 -0.149 0.000 0.924 102 D HN 0.241 nan 8.370 nan 0.000 0.515 103 C N 2.472 121.685 119.300 -0.144 0.000 2.648 103 C HA 0.056 4.515 4.460 -0.001 0.000 0.415 103 C C 1.888 176.885 174.990 0.011 0.000 1.366 103 C CA -0.318 58.687 59.018 -0.021 0.000 1.756 103 C CB -0.394 27.352 27.740 0.009 0.000 2.549 103 C HN 0.394 nan 8.230 nan 0.000 0.597 104 E N 5.015 125.241 120.200 0.044 0.000 2.474 104 E HA 0.051 4.401 4.350 -0.001 0.000 0.194 104 E C 0.442 177.079 176.600 0.061 0.000 1.041 104 E CA 0.107 56.529 56.400 0.037 0.000 0.874 104 E CB 0.031 29.749 29.700 0.029 0.000 0.914 104 E HN 0.854 nan 8.360 nan 0.000 0.498 105 I N -1.635 118.991 120.570 0.093 0.000 2.577 105 I HA 0.510 4.680 4.170 -0.001 0.000 0.305 105 I C -2.577 173.617 176.117 0.128 0.000 0.986 105 I CA -3.544 57.820 61.300 0.108 0.000 1.189 105 I CB 1.078 39.149 38.000 0.119 0.000 1.355 105 I HN -0.318 nan 8.210 nan 0.000 0.476 106 P HA 0.246 nan 4.420 nan 0.000 0.266 106 P C -0.811 176.608 177.300 0.199 0.000 1.195 106 P CA 0.400 63.613 63.100 0.188 0.000 0.768 106 P CB 0.505 32.353 31.700 0.246 0.000 0.838 107 I N 3.367 124.072 120.570 0.225 0.000 2.433 107 I HA 0.396 4.566 4.170 -0.001 0.000 0.292 107 I C 0.201 176.475 176.117 0.261 0.000 1.001 107 I CA -0.793 60.642 61.300 0.226 0.000 1.119 107 I CB 1.547 39.687 38.000 0.233 0.000 1.289 107 I HN 0.094 nan 8.210 nan 0.000 0.438 108 I N 5.343 126.039 120.570 0.209 0.000 2.339 108 I HA 0.460 4.630 4.170 -0.001 0.000 0.290 108 I C 0.264 176.448 176.117 0.112 0.000 0.994 108 I CA -0.533 60.882 61.300 0.191 0.000 1.191 108 I CB 1.746 39.817 38.000 0.119 0.000 1.343 108 I HN 0.597 nan 8.210 nan 0.000 0.458 109 A N 5.620 128.457 122.820 0.028 0.000 2.279 109 A HA 0.702 5.021 4.320 -0.001 0.000 0.306 109 A C 0.331 177.784 177.584 -0.218 0.000 1.300 109 A CA -0.443 51.549 52.037 -0.075 0.000 0.925 109 A CB 0.311 19.159 19.000 -0.252 0.000 1.152 109 A HN 0.807 nan 8.150 nan 0.000 0.544 110 A N 4.487 127.258 122.820 -0.082 0.000 2.798 110 A HA 0.524 4.844 4.320 -0.001 0.000 0.316 110 A C 0.323 177.801 177.584 -0.177 0.000 1.506 110 A CA -0.316 51.662 52.037 -0.099 0.000 1.162 110 A CB -0.615 18.399 19.000 0.025 0.000 1.138 110 A HN 0.809 nan 8.150 nan 0.000 0.532 111 M N 3.203 122.511 119.600 -0.486 0.000 3.213 111 M HA 0.047 4.527 4.480 -0.001 0.000 0.275 111 M C 1.491 177.698 176.300 -0.156 0.000 1.424 111 M CA -0.334 54.618 55.300 -0.580 0.000 1.561 111 M CB 0.603 32.598 32.600 -1.007 0.000 1.109 111 M HN 0.866 nan 8.290 nan 0.000 0.552 112 Q N 0.802 120.589 119.800 -0.021 0.000 2.378 112 Q HA 0.092 4.432 4.340 -0.001 0.000 0.205 112 Q C 0.420 176.365 176.000 -0.093 0.000 0.954 112 Q CA 1.017 56.803 55.803 -0.029 0.000 0.901 112 Q CB 0.172 28.907 28.738 -0.006 0.000 0.981 112 Q HN 0.615 nan 8.270 nan 0.000 0.483 113 G N -0.369 108.368 108.800 -0.105 0.000 3.211 113 G HA2 0.432 4.392 3.960 -0.001 0.000 0.262 113 G HA3 0.432 4.392 3.960 -0.001 0.000 0.262 113 G C -1.000 173.671 174.900 -0.383 0.000 1.352 113 G CA -0.794 44.097 45.100 -0.347 0.000 1.004 113 G HN 0.240 nan 8.290 nan 0.000 0.559 114 H N -0.333 118.479 119.070 -0.430 0.000 2.771 114 H HA 0.447 5.002 4.556 -0.001 0.000 0.364 114 H C -0.288 174.714 175.328 -0.543 0.000 1.133 114 H CA 0.359 55.959 56.048 -0.747 0.000 1.423 114 H CB 1.046 30.358 29.762 -0.750 0.000 1.425 114 H HN 0.236 nan 8.280 nan 0.000 0.606 115 S N 2.201 117.523 115.700 -0.630 0.000 2.672 115 S HA 0.413 4.882 4.470 -0.001 0.000 0.291 115 S C -0.858 173.499 174.600 -0.404 0.000 1.145 115 S CA -0.697 57.372 58.200 -0.219 0.000 1.013 115 S CB 0.606 63.908 63.200 0.170 0.000 1.017 115 S HN 0.351 nan 8.310 nan 0.000 0.487 116 F N 1.694 121.665 119.950 0.036 0.000 2.507 116 F HA 0.663 5.190 4.527 -0.000 0.000 0.325 116 F C 1.230 176.949 175.800 -0.134 0.000 1.116 116 F CA -0.092 57.873 58.000 -0.058 0.000 0.930 116 F CB 1.661 40.608 39.000 -0.088 0.000 1.146 116 F HN 0.878 nan 8.300 nan 0.000 0.447 117 G N 2.177 110.952 108.800 -0.041 0.000 2.629 117 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.313 117 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.313 117 G C 1.356 176.253 174.900 -0.005 0.000 1.217 117 G CA 0.270 45.174 45.100 -0.326 0.000 0.994 117 G HN 1.227 nan 8.290 nan 0.000 0.549 118 G N 0.512 109.373 108.800 0.102 0.000 2.485 118 G HA2 0.170 4.130 3.960 -0.001 0.000 0.221 118 G HA3 0.170 4.130 3.960 -0.001 0.000 0.221 118 G C 1.821 176.868 174.900 0.244 0.000 1.115 118 G CA 2.015 47.296 45.100 0.302 0.000 0.751 118 G HN 1.781 nan 8.290 nan 0.000 0.567 119 G N 0.546 109.323 108.800 -0.038 0.000 2.422 119 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.218 119 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.218 119 G C 1.671 176.705 174.900 0.224 0.000 1.140 119 G CA 0.933 46.090 45.100 0.094 0.000 0.775 119 G HN 0.419 nan 8.290 nan 0.000 0.545 120 L N 0.359 121.658 121.223 0.126 0.000 2.072 120 L HA 0.154 4.493 4.340 -0.001 0.000 0.205 120 L C 2.464 179.333 176.870 -0.002 0.000 1.079 120 L CA 1.169 56.058 54.840 0.080 0.000 0.752 120 L CB -0.383 41.733 42.059 0.095 0.000 0.906 120 L HN 0.026 nan 8.230 nan 0.000 0.436 121 L N -0.708 120.511 121.223 -0.007 0.000 2.083 121 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 121 L C 2.610 179.126 176.870 -0.590 0.000 1.083 121 L CA 1.565 56.229 54.840 -0.293 0.000 0.752 121 L CB -1.379 40.551 42.059 -0.215 0.000 0.899 121 L HN 0.394 nan 8.230 nan 0.000 0.433 122 L N 0.425 121.585 121.223 -0.105 0.000 2.013 122 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 122 L C 2.397 179.360 176.870 0.155 0.000 1.073 122 L CA 2.268 57.187 54.840 0.132 0.000 0.753 122 L CB -1.015 41.279 42.059 0.392 0.000 0.890 122 L HN 0.222 nan 8.230 nan 0.000 0.432 123 G N -0.911 107.990 108.800 0.167 0.000 2.408 123 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 123 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 123 G C 1.540 176.327 174.900 -0.189 0.000 1.150 123 G CA 0.830 45.883 45.100 -0.078 0.000 0.776 123 G HN 0.427 nan 8.290 nan 0.000 0.542 124 L N -0.400 120.686 121.223 -0.229 0.000 2.465 124 L HA 0.048 4.388 4.340 -0.001 0.000 0.224 124 L C 2.156 179.017 176.870 -0.016 0.000 1.145 124 L CA 0.167 54.904 54.840 -0.172 0.000 0.834 124 L CB -0.241 41.748 42.059 -0.116 0.000 0.944 124 L HN 0.152 nan 8.230 nan 0.000 0.451 125 Y N 0.287 120.609 120.300 0.037 0.000 2.509 125 Y HA 0.111 4.661 4.550 0.000 0.000 0.293 125 Y C 1.759 177.647 175.900 -0.020 0.000 1.133 125 Y CA -0.461 57.647 58.100 0.014 0.000 1.283 125 Y CB -0.846 37.611 38.460 -0.006 0.000 1.001 125 Y HN 0.074 nan 8.280 nan 0.000 0.555 126 A N 0.304 123.198 122.820 0.124 0.000 2.327 126 A HA 0.083 4.403 4.320 -0.001 0.000 0.255 126 A C 1.237 178.846 177.584 0.041 0.000 1.099 126 A CA 0.068 52.157 52.037 0.088 0.000 0.801 126 A CB 0.200 19.251 19.000 0.085 0.000 1.062 126 A HN 0.321 nan 8.150 nan 0.000 0.496 127 D N -0.869 119.554 120.400 0.039 0.000 2.194 127 D HA 0.084 4.724 4.640 -0.001 0.000 0.204 127 D C -0.435 175.626 176.300 -0.398 0.000 0.964 127 D CA 1.416 55.330 54.000 -0.143 0.000 0.846 127 D CB 0.053 40.799 40.800 -0.090 0.000 0.962 127 D HN 0.432 nan 8.370 nan 0.000 0.490 128 F N -0.219 119.797 119.950 0.109 0.000 2.588 128 F HA 0.422 4.948 4.527 -0.002 0.000 0.314 128 F C -0.253 175.535 175.800 -0.020 0.000 1.069 128 F CA -1.050 57.035 58.000 0.143 0.000 0.931 128 F CB 2.305 41.385 39.000 0.133 0.000 1.260 128 F HN -0.432 nan 8.300 nan 0.000 0.465 129 V N 2.407 122.358 119.914 0.061 0.000 2.808 129 V HA 0.652 4.771 4.120 -0.001 0.000 0.308 129 V C -1.166 174.785 176.094 -0.239 0.000 1.099 129 V CA -0.841 61.210 62.300 -0.415 0.000 0.920 129 V CB 2.134 33.266 31.823 -1.151 0.000 1.014 129 V HN 0.525 nan 8.190 nan 0.000 0.425 130 V N 4.132 123.854 119.914 -0.319 0.000 2.588 130 V HA 0.608 4.728 4.120 -0.001 0.000 0.304 130 V C -0.884 174.992 176.094 -0.363 0.000 1.042 130 V CA -0.530 61.651 62.300 -0.198 0.000 0.877 130 V CB 1.816 33.564 31.823 -0.125 0.000 0.996 130 V HN 0.687 nan 8.190 nan 0.000 0.425 131 F N 1.518 121.276 119.950 -0.321 0.000 2.507 131 F HA 0.600 5.127 4.527 0.001 0.000 0.327 131 F C 0.732 176.435 175.800 -0.163 0.000 1.068 131 F CA -0.476 57.311 58.000 -0.355 0.000 0.965 131 F CB 2.144 40.845 39.000 -0.499 0.000 1.192 131 F HN 0.472 nan 8.300 nan 0.000 0.476 132 S N 1.240 117.049 115.700 0.182 0.000 2.525 132 S HA 0.162 4.631 4.470 -0.001 0.000 0.278 132 S C 0.670 175.376 174.600 0.178 0.000 1.234 132 S CA -0.517 57.762 58.200 0.132 0.000 1.058 132 S CB 1.279 64.526 63.200 0.079 0.000 0.983 132 S HN 0.782 nan 8.310 nan 0.000 0.495 133 Q N 2.431 122.281 119.800 0.083 0.000 2.124 133 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 133 Q C 1.194 177.243 176.000 0.081 0.000 0.977 133 Q CA 1.886 57.731 55.803 0.070 0.000 0.850 133 Q CB -0.026 28.729 28.738 0.028 0.000 0.901 133 Q HN 0.766 nan 8.270 nan 0.000 0.429 134 E N -0.268 119.962 120.200 0.050 0.000 2.400 134 E HA 0.073 4.423 4.350 -0.001 0.000 0.195 134 E C 0.108 176.718 176.600 0.017 0.000 1.012 134 E CA 0.029 56.442 56.400 0.022 0.000 0.875 134 E CB 0.538 30.230 29.700 -0.014 0.000 0.859 134 E HN 0.025 nan 8.360 nan 0.000 0.498 135 S N -0.236 115.465 115.700 0.001 0.000 2.669 135 S HA 0.404 4.874 4.470 -0.001 0.000 0.270 135 S C -0.092 174.432 174.600 -0.127 0.000 1.225 135 S CA -0.766 57.356 58.200 -0.131 0.000 0.991 135 S CB 1.612 64.585 63.200 -0.379 0.000 0.987 135 S HN -0.093 nan 8.310 nan 0.000 0.552 136 V N 1.677 121.487 119.914 -0.173 0.000 2.581 136 V HA 0.516 4.636 4.120 -0.001 0.000 0.303 136 V C -1.590 174.007 176.094 -0.827 0.000 1.041 136 V CA -0.450 61.675 62.300 -0.291 0.000 0.907 136 V CB 1.176 32.912 31.823 -0.145 0.000 0.994 136 V HN 0.784 nan 8.190 nan 0.000 0.442 137 Y N 2.309 122.622 120.300 0.022 0.000 2.442 137 Y HA 0.821 5.370 4.550 -0.002 0.000 0.344 137 Y C 0.136 176.105 175.900 0.116 0.000 0.976 137 Y CA -0.649 57.450 58.100 -0.001 0.000 1.040 137 Y CB 2.315 40.854 38.460 0.132 0.000 1.228 137 Y HN 0.742 nan 8.280 nan 0.000 0.451 138 A N 0.706 123.648 122.820 0.204 0.000 2.547 138 A HA 0.657 4.977 4.320 -0.001 0.000 0.297 138 A C -0.850 176.800 177.584 0.110 0.000 1.056 138 A CA -0.895 51.275 52.037 0.221 0.000 0.688 138 A CB 0.924 20.069 19.000 0.240 0.000 1.282 138 A HN 0.730 nan 8.150 nan 0.000 0.400 139 T N 0.305 114.911 114.554 0.086 0.000 3.016 139 T HA 0.332 4.682 4.350 -0.001 0.000 0.335 139 T C 0.310 174.938 174.700 -0.121 0.000 1.176 139 T CA -0.465 61.634 62.100 -0.002 0.000 0.987 139 T CB -0.233 68.777 68.868 0.236 0.000 1.073 139 T HN 0.660 nan 8.240 nan 0.000 0.547 140 N N 1.692 120.159 118.700 -0.389 0.000 2.383 140 N HA 0.059 4.799 4.740 -0.001 0.000 0.192 140 N C 0.747 176.015 175.510 -0.404 0.000 1.141 140 N CA -0.524 52.312 53.050 -0.357 0.000 0.851 140 N CB -0.757 37.502 38.487 -0.380 0.000 0.976 140 N HN 0.546 nan 8.380 nan 0.000 0.465 141 F N 0.941 120.883 119.950 -0.013 0.000 2.063 141 F HA -0.120 4.407 4.527 -0.001 0.000 0.298 141 F C 2.296 177.868 175.800 -0.382 0.000 1.109 141 F CA 1.159 59.099 58.000 -0.099 0.000 1.212 141 F CB -0.510 38.582 39.000 0.153 0.000 0.973 141 F HN 0.044 nan 8.300 nan 0.000 0.480 142 M N 0.092 119.697 119.600 0.008 0.000 2.476 142 M HA -0.105 4.375 4.480 -0.001 0.000 0.262 142 M C 2.091 178.314 176.300 -0.129 0.000 1.079 142 M CA 1.039 56.309 55.300 -0.049 0.000 1.104 142 M CB -0.969 31.654 32.600 0.039 0.000 1.409 142 M HN 0.223 nan 8.290 nan 0.000 0.467 143 K N 0.291 120.551 120.400 -0.235 0.000 2.057 143 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 143 K C 1.544 177.955 176.600 -0.316 0.000 1.049 143 K CA 1.628 57.731 56.287 -0.305 0.000 0.931 143 K CB -0.071 32.159 32.500 -0.449 0.000 0.714 143 K HN 0.177 nan 8.250 nan 0.000 0.440 144 Y N -0.714 119.434 120.300 -0.253 0.000 2.509 144 Y HA 0.125 4.675 4.550 0.000 0.000 0.293 144 Y C 1.640 177.416 175.900 -0.206 0.000 1.133 144 Y CA 0.870 58.827 58.100 -0.239 0.000 1.283 144 Y CB 0.282 38.540 38.460 -0.336 0.000 1.001 144 Y HN 0.390 nan 8.280 nan 0.000 0.555 145 G N -0.832 107.889 108.800 -0.131 0.000 2.175 145 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.182 145 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.182 145 G C -0.134 174.819 174.900 0.088 0.000 1.003 145 G CA -0.116 44.984 45.100 -0.001 0.000 0.666 145 G HN 0.309 nan 8.290 nan 0.000 0.506 146 F N 0.571 120.657 119.950 0.226 0.000 2.631 146 F HA 0.893 5.420 4.527 0.000 0.000 0.328 146 F C 0.395 176.349 175.800 0.258 0.000 1.067 146 F CA -1.032 57.094 58.000 0.210 0.000 0.969 146 F CB 0.505 39.647 39.000 0.236 0.000 1.332 146 F HN 0.277 nan 8.300 nan 0.000 0.490 147 T N -1.227 113.628 114.554 0.502 0.000 2.874 147 T HA 0.604 4.954 4.350 -0.001 0.000 0.281 147 T C -2.722 172.156 174.700 0.297 0.000 0.994 147 T CA -1.825 60.449 62.100 0.291 0.000 1.015 147 T CB 1.107 70.064 68.868 0.150 0.000 1.028 147 T HN 0.441 nan 8.240 nan 0.000 0.523 148 P HA 0.366 nan 4.420 nan 0.000 0.273 148 P C -0.523 176.448 177.300 -0.548 0.000 1.250 148 P CA -0.594 62.032 63.100 -0.791 0.000 0.793 148 P CB 0.418 31.744 31.700 -0.622 0.000 1.011 149 V N -3.989 115.458 119.914 -0.778 0.000 3.102 149 V HA 0.903 5.023 4.120 -0.001 0.000 0.312 149 V C 0.691 176.660 176.094 -0.208 0.000 1.135 149 V CA -0.268 61.795 62.300 -0.395 0.000 1.022 149 V CB 0.925 32.509 31.823 -0.398 0.000 1.056 149 V HN 0.819 nan 8.190 nan 0.000 0.436 150 G N 0.381 109.132 108.800 -0.082 0.000 2.131 150 G HA2 0.218 4.177 3.960 -0.001 0.000 0.223 150 G HA3 0.218 4.177 3.960 -0.001 0.000 0.223 150 G C 0.900 175.839 174.900 0.064 0.000 0.990 150 G CA 0.543 45.702 45.100 0.099 0.000 0.671 150 G HN 2.755 nan 8.290 nan 0.000 0.521 151 A N -1.869 120.861 122.820 -0.149 0.000 2.846 151 A HA -0.092 4.227 4.320 -0.001 0.000 0.287 151 A C 1.826 179.399 177.584 -0.017 0.000 1.469 151 A CA 2.155 54.062 52.037 -0.216 0.000 0.757 151 A CB -2.371 16.239 19.000 -0.650 0.000 1.033 151 A HN 1.575 nan 8.150 nan 0.000 0.516 152 T N 0.500 115.045 114.554 -0.015 0.000 2.684 152 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 152 T C 2.422 177.149 174.700 0.045 0.000 1.036 152 T CA 2.530 64.658 62.100 0.047 0.000 1.148 152 T CB -0.339 68.537 68.868 0.014 0.000 0.863 152 T HN 1.663 nan 8.240 nan 0.000 0.436 153 S N 1.571 117.271 115.700 -0.001 0.000 2.368 153 S HA -0.052 4.418 4.470 -0.001 0.000 0.224 153 S C 2.074 176.689 174.600 0.024 0.000 1.029 153 S CA 0.923 59.129 58.200 0.009 0.000 0.988 153 S CB -0.753 62.437 63.200 -0.017 0.000 0.838 153 S HN 0.298 nan 8.310 nan 0.000 0.462 154 L N 1.433 122.662 121.223 0.010 0.000 1.989 154 L HA -0.015 4.324 4.340 -0.001 0.000 0.211 154 L C 2.354 179.277 176.870 0.088 0.000 1.071 154 L CA 1.795 56.655 54.840 0.034 0.000 0.749 154 L CB -0.639 41.422 42.059 0.002 0.000 0.890 154 L HN 0.288 nan 8.230 nan 0.000 0.431 155 I N -1.030 119.621 120.570 0.134 0.000 2.286 155 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 155 I C 2.510 178.706 176.117 0.132 0.000 1.104 155 I CA 1.155 62.564 61.300 0.183 0.000 1.397 155 I CB -1.030 37.135 38.000 0.275 0.000 1.072 155 I HN 0.287 nan 8.210 nan 0.000 0.417 156 L N 0.517 121.804 121.223 0.106 0.000 2.046 156 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 156 L C 2.737 179.651 176.870 0.073 0.000 1.077 156 L CA 1.595 56.491 54.840 0.093 0.000 0.747 156 L CB -0.610 41.498 42.059 0.082 0.000 0.896 156 L HN 0.137 nan 8.230 nan 0.000 0.432 157 R N -0.781 119.755 120.500 0.059 0.000 2.075 157 R HA -0.199 4.141 4.340 -0.001 0.000 0.232 157 R C 2.172 178.493 176.300 0.036 0.000 1.126 157 R CA 1.379 57.503 56.100 0.040 0.000 0.963 157 R CB -0.307 30.014 30.300 0.034 0.000 0.858 157 R HN 0.309 nan 8.270 nan 0.000 0.435 158 E N 1.218 121.449 120.200 0.052 0.000 2.077 158 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 158 E C 1.414 178.036 176.600 0.036 0.000 0.989 158 E CA 1.602 58.028 56.400 0.043 0.000 0.800 158 E CB 0.218 29.957 29.700 0.064 0.000 0.746 158 E HN 0.184 nan 8.360 nan 0.000 0.452 159 K N -0.746 119.706 120.400 0.085 0.000 2.313 159 K HA 0.189 4.509 4.320 -0.001 0.000 0.197 159 K C 1.917 178.575 176.600 0.097 0.000 1.061 159 K CA 0.430 56.794 56.287 0.129 0.000 0.980 159 K CB 0.395 33.089 32.500 0.323 0.000 0.888 159 K HN 0.169 nan 8.250 nan 0.000 0.502 160 L N 0.352 121.638 121.223 0.106 0.000 2.554 160 L HA 0.208 4.547 4.340 -0.001 0.000 0.225 160 L C 0.598 177.448 176.870 -0.034 0.000 1.104 160 L CA 0.003 54.869 54.840 0.043 0.000 0.866 160 L CB 0.091 42.178 42.059 0.047 0.000 1.047 160 L HN 0.258 nan 8.230 nan 0.000 0.468 161 G N 0.302 109.089 108.800 -0.022 0.000 2.712 161 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.686 161 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.686 161 G C 0.618 175.512 174.900 -0.009 0.000 1.181 161 G CA -0.138 44.945 45.100 -0.029 0.000 0.762 161 G HN 0.174 nan 8.290 nan 0.000 0.641 162 S N 0.048 115.747 115.700 -0.002 0.000 2.400 162 S HA -0.124 4.346 4.470 -0.001 0.000 0.232 162 S C 1.721 176.333 174.600 0.019 0.000 1.025 162 S CA 2.205 60.414 58.200 0.015 0.000 0.993 162 S CB -0.075 63.135 63.200 0.017 0.000 0.808 162 S HN 0.729 nan 8.310 nan 0.000 0.478 163 E N 1.218 121.420 120.200 0.003 0.000 2.051 163 E HA 0.225 4.575 4.350 -0.001 0.000 0.189 163 E C 2.032 178.628 176.600 -0.006 0.000 0.979 163 E CA 0.659 57.062 56.400 0.004 0.000 0.803 163 E CB -0.449 29.247 29.700 -0.007 0.000 0.761 163 E HN 0.436 nan 8.360 nan 0.000 0.451 164 L N 0.064 121.264 121.223 -0.037 0.000 2.042 164 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 164 L C 2.286 179.120 176.870 -0.059 0.000 1.076 164 L CA 1.251 56.041 54.840 -0.083 0.000 0.749 164 L CB -0.446 41.538 42.059 -0.125 0.000 0.893 164 L HN 0.198 nan 8.230 nan 0.000 0.432 165 A N -0.611 122.201 122.820 -0.014 0.000 1.883 165 A HA -0.335 3.985 4.320 -0.001 0.000 0.217 165 A C 2.121 179.743 177.584 0.064 0.000 1.186 165 A CA 2.102 54.152 52.037 0.022 0.000 0.624 165 A CB -0.652 18.370 19.000 0.037 0.000 0.822 165 A HN 0.451 nan 8.150 nan 0.000 0.444 166 Q N -0.417 119.439 119.800 0.092 0.000 2.045 166 Q HA -0.235 4.105 4.340 -0.001 0.000 0.206 166 Q C 2.076 178.228 176.000 0.253 0.000 0.991 166 Q CA 2.403 58.326 55.803 0.199 0.000 0.851 166 Q CB -0.256 28.579 28.738 0.161 0.000 0.911 166 Q HN 0.786 nan 8.270 nan 0.000 0.418 167 E N -0.890 119.391 120.200 0.135 0.000 2.072 167 E HA -0.172 4.178 4.350 -0.001 0.000 0.190 167 E C 1.953 178.662 176.600 0.181 0.000 0.982 167 E CA 1.132 57.623 56.400 0.151 0.000 0.803 167 E CB -0.071 29.690 29.700 0.102 0.000 0.755 167 E HN 0.443 nan 8.360 nan 0.000 0.453 168 M N 0.274 119.906 119.600 0.054 0.000 2.117 168 M HA -0.156 4.324 4.480 -0.001 0.000 0.262 168 M C 2.267 178.663 176.300 0.159 0.000 1.065 168 M CA 1.299 56.634 55.300 0.058 0.000 1.114 168 M CB -0.192 32.335 32.600 -0.122 0.000 1.361 168 M HN 0.193 nan 8.290 nan 0.000 0.408 169 I N -1.415 119.242 120.570 0.145 0.000 2.233 169 I HA -0.265 3.905 4.170 -0.001 0.000 0.243 169 I C 2.175 178.362 176.117 0.117 0.000 1.093 169 I CA 1.407 62.785 61.300 0.131 0.000 1.380 169 I CB -0.452 37.582 38.000 0.057 0.000 1.067 169 I HN 0.146 nan 8.210 nan 0.000 0.413 170 Y N 1.212 121.567 120.300 0.092 0.000 2.181 170 Y HA -0.266 4.284 4.550 -0.001 0.000 0.288 170 Y C 3.072 179.014 175.900 0.071 0.000 1.146 170 Y CA 2.125 60.271 58.100 0.077 0.000 1.164 170 Y CB -0.628 37.868 38.460 0.061 0.000 0.982 170 Y HN 0.301 nan 8.280 nan 0.000 0.515 171 T N -4.456 110.251 114.554 0.255 0.000 3.014 171 T HA 0.175 4.525 4.350 -0.001 0.000 0.263 171 T C 1.964 176.722 174.700 0.096 0.000 1.078 171 T CA 0.728 62.925 62.100 0.162 0.000 1.135 171 T CB -0.499 68.464 68.868 0.160 0.000 0.895 171 T HN 0.471 nan 8.240 nan 0.000 0.480 172 G N 1.439 110.309 108.800 0.117 0.000 2.175 172 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.265 172 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.265 172 G C -0.088 174.825 174.900 0.022 0.000 0.979 172 G CA 0.480 45.602 45.100 0.038 0.000 0.663 172 G HN 0.692 nan 8.290 nan 0.000 0.533 173 E N 0.154 120.406 120.200 0.088 0.000 2.392 173 E HA 0.234 4.584 4.350 -0.001 0.000 0.256 173 E C 0.041 176.662 176.600 0.034 0.000 1.145 173 E CA -0.611 55.772 56.400 -0.029 0.000 0.929 173 E CB 0.266 29.846 29.700 -0.201 0.000 0.998 173 E HN 0.241 nan 8.360 nan 0.000 0.442 174 N N 1.286 119.941 118.700 -0.075 0.000 2.444 174 N HA 0.160 4.900 4.740 -0.001 0.000 0.271 174 N C -1.315 174.126 175.510 -0.115 0.000 1.069 174 N CA 0.154 53.220 53.050 0.027 0.000 0.965 174 N CB 0.387 38.888 38.487 0.023 0.000 1.092 174 N HN 0.296 nan 8.380 nan 0.000 0.476 175 Y N 0.904 121.248 120.300 0.073 0.000 2.328 175 Y HA 0.351 4.900 4.550 -0.003 0.000 0.337 175 Y C 0.989 176.962 175.900 0.122 0.000 0.966 175 Y CA -0.887 57.262 58.100 0.081 0.000 1.136 175 Y CB 1.429 39.941 38.460 0.086 0.000 1.170 175 Y HN 0.129 nan 8.280 nan 0.000 0.470 176 R N 0.924 121.540 120.500 0.193 0.000 2.694 176 R HA 0.082 4.421 4.340 -0.001 0.000 0.268 176 R C 1.377 177.831 176.300 0.258 0.000 1.061 176 R CA 0.519 56.733 56.100 0.191 0.000 1.133 176 R CB 0.511 30.871 30.300 0.100 0.000 1.020 176 R HN 1.062 nan 8.270 nan 0.000 0.475 177 G N 1.799 110.798 108.800 0.331 0.000 2.505 177 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.220 177 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.220 177 G C 1.293 176.223 174.900 0.049 0.000 1.145 177 G CA 0.940 46.160 45.100 0.201 0.000 0.761 177 G HN 0.618 nan 8.290 nan 0.000 0.571 178 K N 0.478 120.917 120.400 0.065 0.000 2.063 178 K HA -0.133 4.187 4.320 -0.001 0.000 0.208 178 K C 2.425 179.037 176.600 0.020 0.000 1.048 178 K CA 1.626 57.928 56.287 0.026 0.000 0.928 178 K CB -0.173 32.344 32.500 0.029 0.000 0.713 178 K HN 0.466 nan 8.250 nan 0.000 0.442 179 E N 0.458 120.691 120.200 0.055 0.000 2.106 179 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 179 E C 2.088 178.716 176.600 0.046 0.000 0.984 179 E CA 1.083 57.526 56.400 0.072 0.000 0.806 179 E CB -0.040 29.738 29.700 0.131 0.000 0.750 179 E HN 0.311 nan 8.360 nan 0.000 0.458 180 L N 0.594 121.820 121.223 0.005 0.000 2.056 180 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 180 L C 2.621 179.401 176.870 -0.149 0.000 1.078 180 L CA 0.904 55.671 54.840 -0.122 0.000 0.749 180 L CB -0.501 41.386 42.059 -0.287 0.000 0.901 180 L HN 0.134 nan 8.230 nan 0.000 0.433 181 A N 0.145 122.887 122.820 -0.131 0.000 1.902 181 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 181 A C 2.155 179.698 177.584 -0.068 0.000 1.181 181 A CA 1.621 53.593 52.037 -0.108 0.000 0.623 181 A CB -0.453 18.499 19.000 -0.081 0.000 0.818 181 A HN 0.459 nan 8.150 nan 0.000 0.443 182 E N -1.078 119.098 120.200 -0.041 0.000 2.204 182 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 182 E C 2.015 178.599 176.600 -0.027 0.000 0.990 182 E CA 0.986 57.372 56.400 -0.024 0.000 0.821 182 E CB -0.085 29.611 29.700 -0.006 0.000 0.750 182 E HN 0.395 nan 8.360 nan 0.000 0.477 183 R N -0.227 120.252 120.500 -0.036 0.000 2.299 183 R HA 0.018 4.358 4.340 -0.001 0.000 0.197 183 R C 0.849 177.112 176.300 -0.062 0.000 0.971 183 R CA 0.829 56.905 56.100 -0.040 0.000 1.030 183 R CB 0.132 30.405 30.300 -0.044 0.000 0.932 183 R HN 0.236 nan 8.270 nan 0.000 0.477 184 G N 0.478 109.233 108.800 -0.074 0.000 2.142 184 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.225 184 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.225 184 G C 0.169 175.003 174.900 -0.111 0.000 1.015 184 G CA 0.090 45.142 45.100 -0.080 0.000 0.716 184 G HN 0.380 nan 8.290 nan 0.000 0.508 185 I N 1.676 122.160 120.570 -0.145 0.000 2.845 185 I HA 0.172 4.342 4.170 -0.001 0.000 0.296 185 I C -0.872 175.140 176.117 -0.174 0.000 1.216 185 I CA -1.206 59.986 61.300 -0.180 0.000 1.438 185 I CB 0.970 38.796 38.000 -0.290 0.000 1.342 185 I HN 0.016 nan 8.210 nan 0.000 0.577 186 P HA 0.240 nan 4.420 nan 0.000 0.220 186 P C -1.097 175.887 177.300 -0.526 0.000 1.793 186 P CA 0.265 63.166 63.100 -0.333 0.000 0.917 186 P CB -0.457 31.014 31.700 -0.383 0.000 1.755 187 F N 0.823 120.724 119.950 -0.082 0.000 2.613 187 F HA 0.486 5.011 4.527 -0.002 0.000 0.314 187 F C -2.161 173.603 175.800 -0.061 0.000 1.075 187 F CA -2.627 55.369 58.000 -0.006 0.000 0.945 187 F CB 1.186 40.259 39.000 0.121 0.000 1.310 187 F HN -0.233 nan 8.300 nan 0.000 0.467 188 P HA 0.321 nan 4.420 nan 0.000 0.275 188 P C -1.187 176.066 177.300 -0.079 0.000 1.227 188 P CA -0.179 62.872 63.100 -0.081 0.000 0.781 188 P CB 1.061 32.515 31.700 -0.410 0.000 0.906 189 V N 3.741 123.587 119.914 -0.113 0.000 2.482 189 V HA 0.454 4.574 4.120 -0.001 0.000 0.295 189 V C 0.406 176.447 176.094 -0.087 0.000 1.026 189 V CA -0.646 61.610 62.300 -0.072 0.000 0.856 189 V CB 1.725 33.495 31.823 -0.087 0.000 1.001 189 V HN 0.538 nan 8.190 nan 0.000 0.424 190 V N 1.558 121.423 119.914 -0.082 0.000 3.141 190 V HA 0.765 4.885 4.120 -0.001 0.000 0.312 190 V C 0.122 176.206 176.094 -0.017 0.000 1.157 190 V CA -0.792 61.472 62.300 -0.060 0.000 1.041 190 V CB 2.084 33.855 31.823 -0.087 0.000 1.071 190 V HN 0.648 nan 8.190 nan 0.000 0.441 191 S N 0.665 116.363 115.700 -0.003 0.000 2.568 191 S HA 0.171 4.641 4.470 -0.001 0.000 0.282 191 S C 1.098 175.697 174.600 -0.001 0.000 1.338 191 S CA 0.448 58.649 58.200 0.002 0.000 1.045 191 S CB 0.716 63.919 63.200 0.005 0.000 0.873 191 S HN 1.054 nan 8.310 nan 0.000 0.516 192 R N 2.524 123.018 120.500 -0.009 0.000 2.113 192 R HA -0.255 4.085 4.340 -0.001 0.000 0.244 192 R C 2.201 178.493 176.300 -0.014 0.000 1.142 192 R CA 2.384 58.469 56.100 -0.024 0.000 0.953 192 R CB -0.549 29.718 30.300 -0.054 0.000 0.860 192 R HN 0.860 nan 8.270 nan 0.000 0.438 193 Q N -1.007 118.789 119.800 -0.007 0.000 2.500 193 Q HA -0.118 4.221 4.340 -0.001 0.000 0.213 193 Q C 0.176 176.186 176.000 0.017 0.000 0.974 193 Q CA 1.527 57.332 55.803 0.003 0.000 0.918 193 Q CB 0.241 28.981 28.738 0.003 0.000 0.980 193 Q HN 0.431 nan 8.270 nan 0.000 0.505 194 D N 0.152 120.567 120.400 0.024 0.000 2.417 194 D HA 0.077 4.716 4.640 -0.001 0.000 0.207 194 D C 1.780 178.121 176.300 0.070 0.000 1.075 194 D CA 0.052 54.081 54.000 0.049 0.000 0.851 194 D CB 0.573 41.407 40.800 0.057 0.000 0.976 194 D HN 0.055 nan 8.370 nan 0.000 0.505 195 V N 1.346 121.282 119.914 0.036 0.000 2.255 195 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 195 V C 2.473 178.608 176.094 0.068 0.000 1.051 195 V CA 1.371 63.688 62.300 0.029 0.000 1.018 195 V CB -0.400 31.415 31.823 -0.013 0.000 0.641 195 V HN 0.174 nan 8.190 nan 0.000 0.445 196 L N 0.704 121.957 121.223 0.050 0.000 2.017 196 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 196 L C 2.073 178.978 176.870 0.059 0.000 1.073 196 L CA 2.180 57.051 54.840 0.052 0.000 0.745 196 L CB -1.113 40.970 42.059 0.039 0.000 0.894 196 L HN 0.406 nan 8.230 nan 0.000 0.432 197 N N -1.987 116.748 118.700 0.058 0.000 2.094 197 N HA -0.302 4.437 4.740 -0.001 0.000 0.191 197 N C 1.837 177.380 175.510 0.056 0.000 1.023 197 N CA 1.605 54.681 53.050 0.044 0.000 0.857 197 N CB -0.422 38.090 38.487 0.041 0.000 1.013 197 N HN 0.425 nan 8.380 nan 0.000 0.426 198 Y N 1.643 121.935 120.300 -0.015 0.000 2.145 198 Y HA -0.159 4.390 4.550 -0.001 0.000 0.286 198 Y C 2.358 178.240 175.900 -0.030 0.000 1.145 198 Y CA 1.442 59.532 58.100 -0.016 0.000 1.148 198 Y CB -0.486 37.971 38.460 -0.004 0.000 0.981 198 Y HN 0.041 nan 8.280 nan 0.000 0.507 199 A N 0.084 123.035 122.820 0.218 0.000 1.902 199 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 199 A C 2.099 179.673 177.584 -0.015 0.000 1.181 199 A CA 1.979 54.082 52.037 0.109 0.000 0.623 199 A CB -0.757 18.296 19.000 0.088 0.000 0.818 199 A HN 0.674 nan 8.150 nan 0.000 0.443 200 Q N -0.723 119.066 119.800 -0.020 0.000 2.084 200 Q HA -0.216 4.124 4.340 -0.001 0.000 0.202 200 Q C 2.334 178.280 176.000 -0.091 0.000 0.978 200 Q CA 1.687 57.461 55.803 -0.049 0.000 0.844 200 Q CB -0.202 28.517 28.738 -0.032 0.000 0.898 200 Q HN 0.771 nan 8.270 nan 0.000 0.426 201 Q N 0.144 119.867 119.800 -0.128 0.000 2.084 201 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 201 Q C 2.151 178.022 176.000 -0.215 0.000 0.978 201 Q CA 1.014 56.712 55.803 -0.175 0.000 0.844 201 Q CB -0.163 28.442 28.738 -0.223 0.000 0.898 201 Q HN 0.257 nan 8.270 nan 0.000 0.426 202 L N 0.548 121.603 121.223 -0.281 0.000 2.046 202 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 202 L C 2.067 178.797 176.870 -0.234 0.000 1.077 202 L CA 2.272 56.938 54.840 -0.290 0.000 0.747 202 L CB -1.022 40.852 42.059 -0.308 0.000 0.896 202 L HN 0.167 nan 8.230 nan 0.000 0.432 203 G N -1.397 107.299 108.800 -0.172 0.000 2.418 203 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 203 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 203 G C 1.413 176.252 174.900 -0.101 0.000 1.158 203 G CA 0.534 45.559 45.100 -0.126 0.000 0.771 203 G HN 0.447 nan 8.290 nan 0.000 0.545 204 Q N 0.439 120.181 119.800 -0.097 0.000 2.119 204 Q HA -0.025 4.314 4.340 -0.001 0.000 0.201 204 Q C 2.541 178.496 176.000 -0.074 0.000 0.972 204 Q CA 1.052 56.811 55.803 -0.074 0.000 0.847 204 Q CB -0.235 28.462 28.738 -0.069 0.000 0.903 204 Q HN 0.506 nan 8.270 nan 0.000 0.433 205 K N 0.313 120.653 120.400 -0.101 0.000 2.026 205 K HA -0.059 4.261 4.320 -0.001 0.000 0.208 205 K C 2.220 178.776 176.600 -0.074 0.000 1.048 205 K CA 0.968 57.201 56.287 -0.090 0.000 0.929 205 K CB -0.141 32.290 32.500 -0.115 0.000 0.713 205 K HN 0.140 nan 8.250 nan 0.000 0.439 206 I N 1.073 121.584 120.570 -0.099 0.000 2.226 206 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 206 I C 2.293 178.396 176.117 -0.023 0.000 1.100 206 I CA 1.076 62.337 61.300 -0.065 0.000 1.374 206 I CB -0.341 37.600 38.000 -0.098 0.000 1.057 206 I HN 0.145 nan 8.210 nan 0.000 0.413 207 A N 0.389 123.192 122.820 -0.028 0.000 2.216 207 A HA -0.145 4.175 4.320 -0.001 0.000 0.214 207 A C 2.115 179.698 177.584 -0.003 0.000 1.160 207 A CA 0.996 53.029 52.037 -0.006 0.000 0.725 207 A CB -0.483 18.511 19.000 -0.009 0.000 0.784 207 A HN 0.349 nan 8.150 nan 0.000 0.472 208 K N 0.410 120.803 120.400 -0.011 0.000 2.362 208 K HA 0.006 4.326 4.320 -0.001 0.000 0.200 208 K C 0.334 176.936 176.600 0.002 0.000 1.046 208 K CA 0.496 56.778 56.287 -0.007 0.000 0.952 208 K CB -0.046 32.446 32.500 -0.013 0.000 0.753 208 K HN 0.388 nan 8.250 nan 0.000 0.466 209 S N 1.610 117.315 115.700 0.008 0.000 2.601 209 S HA 0.224 4.693 4.470 -0.001 0.000 0.271 209 S C -2.434 172.177 174.600 0.018 0.000 1.305 209 S CA -1.330 56.879 58.200 0.015 0.000 1.022 209 S CB 1.094 64.308 63.200 0.023 0.000 0.940 209 S HN -0.060 nan 8.310 nan 0.000 0.525 210 P HA 0.167 nan 4.420 nan 0.000 0.268 210 P C 0.624 177.939 177.300 0.025 0.000 1.205 210 P CA -0.205 62.906 63.100 0.018 0.000 0.771 210 P CB 0.457 32.165 31.700 0.013 0.000 0.858 211 R N 2.468 122.984 120.500 0.027 0.000 2.091 211 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 211 R C 1.867 178.186 176.300 0.032 0.000 1.136 211 R CA 1.412 57.533 56.100 0.035 0.000 0.959 211 R CB -0.774 29.547 30.300 0.035 0.000 0.856 211 R HN 0.340 nan 8.270 nan 0.000 0.437 212 L N 0.504 121.741 121.223 0.023 0.000 2.043 212 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 212 L C 2.101 178.984 176.870 0.022 0.000 1.075 212 L CA 1.923 56.775 54.840 0.019 0.000 0.752 212 L CB -0.308 41.759 42.059 0.012 0.000 0.891 212 L HN 0.110 nan 8.230 nan 0.000 0.432 213 S N -0.874 114.840 115.700 0.022 0.000 2.387 213 S HA -0.065 4.405 4.470 -0.001 0.000 0.226 213 S C 1.877 176.500 174.600 0.038 0.000 1.026 213 S CA 1.208 59.422 58.200 0.024 0.000 0.972 213 S CB -0.320 62.892 63.200 0.020 0.000 0.814 213 S HN 0.395 nan 8.310 nan 0.000 0.477 214 L N 1.022 122.273 121.223 0.045 0.000 2.017 214 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 214 L C 2.340 179.248 176.870 0.065 0.000 1.073 214 L CA 0.940 55.818 54.840 0.063 0.000 0.745 214 L CB -0.716 41.383 42.059 0.067 0.000 0.894 214 L HN 0.195 nan 8.230 nan 0.000 0.432 215 V N -0.015 119.931 119.914 0.053 0.000 2.295 215 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 215 V C 2.732 178.854 176.094 0.047 0.000 1.049 215 V CA 1.827 64.156 62.300 0.049 0.000 1.024 215 V CB -0.868 30.978 31.823 0.039 0.000 0.648 215 V HN 0.479 nan 8.190 nan 0.000 0.447 216 A N -0.270 122.575 122.820 0.041 0.000 1.902 216 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 216 A C 2.157 179.780 177.584 0.065 0.000 1.181 216 A CA 2.040 54.101 52.037 0.041 0.000 0.623 216 A CB -0.564 18.448 19.000 0.020 0.000 0.818 216 A HN 0.442 nan 8.150 nan 0.000 0.443 217 L N 0.060 121.323 121.223 0.067 0.000 2.017 217 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 217 L C 2.325 179.266 176.870 0.118 0.000 1.073 217 L CA 2.672 57.571 54.840 0.098 0.000 0.745 217 L CB -0.563 41.547 42.059 0.085 0.000 0.894 217 L HN 0.469 nan 8.230 nan 0.000 0.432 218 K N -0.926 119.526 120.400 0.086 0.000 2.057 218 K HA -0.276 4.044 4.320 -0.001 0.000 0.207 218 K C 2.232 178.859 176.600 0.046 0.000 1.049 218 K CA 1.875 58.200 56.287 0.064 0.000 0.931 218 K CB -0.212 32.325 32.500 0.061 0.000 0.714 218 K HN 0.566 nan 8.250 nan 0.000 0.440 219 Q N -0.388 119.445 119.800 0.056 0.000 2.050 219 Q HA -0.267 4.073 4.340 -0.001 0.000 0.202 219 Q C 2.062 178.096 176.000 0.057 0.000 0.980 219 Q CA 2.023 57.851 55.803 0.041 0.000 0.840 219 Q CB -0.204 28.560 28.738 0.044 0.000 0.898 219 Q HN 0.534 nan 8.270 nan 0.000 0.424 220 H N 0.100 119.171 119.070 0.001 0.000 2.293 220 H HA -0.097 4.458 4.556 -0.001 0.000 0.300 220 H C 1.821 177.149 175.328 -0.001 0.000 1.082 220 H CA 2.090 58.139 56.048 0.002 0.000 1.308 220 H CB -0.263 29.502 29.762 0.006 0.000 1.375 220 H HN 0.268 nan 8.280 nan 0.000 0.495 221 L N -0.570 120.617 121.223 -0.060 0.000 2.201 221 L HA -0.105 4.235 4.340 -0.001 0.000 0.212 221 L C 2.152 178.955 176.870 -0.112 0.000 1.105 221 L CA 1.277 56.047 54.840 -0.115 0.000 0.775 221 L CB -0.207 41.843 42.059 -0.015 0.000 0.913 221 L HN 0.249 nan 8.230 nan 0.000 0.440 222 S N -0.557 115.097 115.700 -0.077 0.000 2.558 222 S HA 0.126 4.595 4.470 -0.001 0.000 0.217 222 S C 2.077 176.636 174.600 -0.069 0.000 0.975 222 S CA 0.540 58.700 58.200 -0.066 0.000 0.912 222 S CB 0.242 63.407 63.200 -0.058 0.000 0.776 222 S HN 0.424 nan 8.310 nan 0.000 0.526 223 A N 2.499 125.266 122.820 -0.089 0.000 1.877 223 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 223 A C 1.817 179.371 177.584 -0.050 0.000 1.186 223 A CA 1.727 53.722 52.037 -0.069 0.000 0.620 223 A CB -0.584 18.363 19.000 -0.087 0.000 0.822 223 A HN 0.327 nan 8.150 nan 0.000 0.443 224 D N -0.068 120.295 120.400 -0.061 0.000 2.117 224 D HA -0.104 4.536 4.640 -0.001 0.000 0.198 224 D C 1.925 178.228 176.300 0.004 0.000 0.982 224 D CA 0.953 54.934 54.000 -0.031 0.000 0.828 224 D CB -0.263 40.513 40.800 -0.040 0.000 0.967 224 D HN 0.332 nan 8.370 nan 0.000 0.464 225 I N 1.048 121.625 120.570 0.012 0.000 2.252 225 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 225 I C 2.318 178.493 176.117 0.096 0.000 1.102 225 I CA 0.884 62.225 61.300 0.068 0.000 1.385 225 I CB -0.739 37.308 38.000 0.078 0.000 1.064 225 I HN 0.061 nan 8.210 nan 0.000 0.414 226 K N 1.453 121.866 120.400 0.021 0.000 2.103 226 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 226 K C 2.151 178.783 176.600 0.053 0.000 1.048 226 K CA 1.573 57.861 56.287 0.002 0.000 0.930 226 K CB 0.021 32.486 32.500 -0.060 0.000 0.716 226 K HN 0.235 nan 8.250 nan 0.000 0.444 227 A N 1.298 124.138 122.820 0.035 0.000 1.933 227 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 227 A C 1.787 179.402 177.584 0.052 0.000 1.175 227 A CA 1.533 53.589 52.037 0.033 0.000 0.628 227 A CB -0.216 18.792 19.000 0.014 0.000 0.814 227 A HN 0.310 nan 8.150 nan 0.000 0.444 228 K N -2.183 118.260 120.400 0.072 0.000 2.356 228 K HA 0.139 4.458 4.320 -0.001 0.000 0.195 228 K C 1.454 178.094 176.600 0.067 0.000 1.037 228 K CA 0.219 56.540 56.287 0.057 0.000 1.014 228 K CB -0.097 32.431 32.500 0.047 0.000 0.815 228 K HN 0.463 nan 8.250 nan 0.000 0.507 229 F N 2.638 122.572 119.950 -0.026 0.000 2.075 229 F HA -0.123 4.404 4.527 -0.001 0.000 0.297 229 F C -1.083 174.695 175.800 -0.036 0.000 1.113 229 F CA 1.313 59.293 58.000 -0.033 0.000 1.218 229 F CB -0.721 38.243 39.000 -0.060 0.000 0.984 229 F HN -0.021 nan 8.300 nan 0.000 0.472 230 P HA -0.207 nan 4.420 nan 0.000 0.215 230 P C 1.378 178.648 177.300 -0.050 0.000 1.153 230 P CA 1.844 64.965 63.100 0.035 0.000 0.853 230 P CB -0.025 31.705 31.700 0.049 0.000 0.788 231 E N -0.185 119.988 120.200 -0.045 0.000 2.106 231 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 231 E C 1.937 178.479 176.600 -0.096 0.000 0.984 231 E CA 1.357 57.724 56.400 -0.054 0.000 0.806 231 E CB -1.102 28.579 29.700 -0.032 0.000 0.750 231 E HN 0.050 nan 8.360 nan 0.000 0.458 232 A N 1.022 123.750 122.820 -0.153 0.000 1.877 232 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 232 A C 2.204 179.642 177.584 -0.243 0.000 1.186 232 A CA 1.527 53.440 52.037 -0.206 0.000 0.620 232 A CB -0.669 18.161 19.000 -0.283 0.000 0.822 232 A HN 0.321 nan 8.150 nan 0.000 0.443 233 I N 0.144 120.512 120.570 -0.336 0.000 2.127 233 I HA -0.271 3.899 4.170 -0.001 0.000 0.241 233 I C 2.484 178.519 176.117 -0.137 0.000 1.075 233 I CA 2.199 63.347 61.300 -0.253 0.000 1.334 233 I CB -1.097 36.771 38.000 -0.220 0.000 1.040 233 I HN 0.495 nan 8.210 nan 0.000 0.405 234 K N 1.385 121.724 120.400 -0.102 0.000 2.032 234 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 234 K C 2.137 178.706 176.600 -0.052 0.000 1.048 234 K CA 1.588 57.838 56.287 -0.061 0.000 0.927 234 K CB 0.025 32.499 32.500 -0.043 0.000 0.712 234 K HN 0.241 nan 8.250 nan 0.000 0.441 235 K N 0.451 120.814 120.400 -0.061 0.000 2.057 235 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 235 K C 2.119 178.694 176.600 -0.041 0.000 1.050 235 K CA 1.627 57.888 56.287 -0.044 0.000 0.935 235 K CB -0.028 32.444 32.500 -0.046 0.000 0.715 235 K HN 0.287 nan 8.250 nan 0.000 0.439 236 E N 0.790 120.949 120.200 -0.069 0.000 2.077 236 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 236 E C 2.032 178.615 176.600 -0.029 0.000 0.989 236 E CA 0.749 57.110 56.400 -0.065 0.000 0.800 236 E CB -0.086 29.541 29.700 -0.122 0.000 0.746 236 E HN 0.082 nan 8.360 nan 0.000 0.452 237 L N 1.824 123.018 121.223 -0.047 0.000 2.012 237 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 237 L C 1.975 178.870 176.870 0.041 0.000 1.073 237 L CA 1.881 56.711 54.840 -0.016 0.000 0.748 237 L CB -0.378 41.658 42.059 -0.037 0.000 0.891 237 L HN 0.044 nan 8.230 nan 0.000 0.431 238 E N -0.718 119.492 120.200 0.017 0.000 2.085 238 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 238 E C 2.199 178.821 176.600 0.037 0.000 0.994 238 E CA 1.867 58.280 56.400 0.022 0.000 0.801 238 E CB -0.184 29.520 29.700 0.006 0.000 0.743 238 E HN 0.568 nan 8.360 nan 0.000 0.453 239 I N -0.334 120.262 120.570 0.043 0.000 2.406 239 I HA -0.203 3.967 4.170 -0.001 0.000 0.249 239 I C 2.392 178.559 176.117 0.084 0.000 1.122 239 I CA 1.017 62.347 61.300 0.050 0.000 1.431 239 I CB -0.226 37.797 38.000 0.037 0.000 1.087 239 I HN 0.157 nan 8.210 nan 0.000 0.424 240 H N 1.061 120.137 119.070 0.011 0.000 2.352 240 H HA -0.190 4.366 4.556 -0.001 0.000 0.299 240 H C 2.241 177.590 175.328 0.036 0.000 1.097 240 H CA 1.682 57.748 56.048 0.030 0.000 1.311 240 H CB 0.150 29.889 29.762 -0.039 0.000 1.377 240 H HN 0.178 nan 8.280 nan 0.000 0.504 241 Q N -0.011 119.815 119.800 0.043 0.000 2.181 241 Q HA -0.104 4.235 4.340 -0.001 0.000 0.205 241 Q C 2.603 178.598 176.000 -0.007 0.000 0.980 241 Q CA 1.318 57.119 55.803 -0.003 0.000 0.862 241 Q CB -0.261 28.495 28.738 0.032 0.000 0.905 241 Q HN 0.448 nan 8.270 nan 0.000 0.429 242 V N 0.794 120.711 119.914 0.006 0.000 2.323 242 V HA -0.186 3.934 4.120 -0.001 0.000 0.244 242 V C 2.567 178.669 176.094 0.013 0.000 1.041 242 V CA 2.144 64.452 62.300 0.013 0.000 1.025 242 V CB -1.025 30.811 31.823 0.021 0.000 0.656 242 V HN 0.523 nan 8.190 nan 0.000 0.451 243 T N -2.206 112.361 114.554 0.021 0.000 2.985 243 T HA -0.142 4.208 4.350 -0.001 0.000 0.266 243 T C 1.797 176.535 174.700 0.064 0.000 1.076 243 T CA 1.205 63.341 62.100 0.060 0.000 1.135 243 T CB -0.500 68.438 68.868 0.117 0.000 0.890 243 T HN 0.350 nan 8.240 nan 0.000 0.480 244 F N 2.730 122.535 119.950 -0.242 0.000 2.206 244 F HA 0.229 4.755 4.527 -0.001 0.000 0.298 244 F C 1.007 176.700 175.800 -0.179 0.000 1.090 244 F CA 0.541 58.323 58.000 -0.364 0.000 1.323 244 F CB -0.138 38.314 39.000 -0.913 0.000 1.028 244 F HN 0.070 nan 8.300 nan 0.000 0.492 245 N N 2.309 121.001 118.700 -0.015 0.000 3.331 245 N HA 0.072 4.812 4.740 -0.001 0.000 0.303 245 N C -0.854 174.624 175.510 -0.055 0.000 1.326 245 N CA 0.149 53.176 53.050 -0.039 0.000 1.207 245 N CB 0.233 38.743 38.487 0.040 0.000 1.477 245 N HN 0.352 nan 8.380 nan 0.000 0.541 246 Q N -0.275 119.469 119.800 -0.093 0.000 2.377 246 Q HA 0.381 4.720 4.340 -0.001 0.000 0.271 246 Q C -1.584 174.375 176.000 -0.069 0.000 1.077 246 Q CA -1.687 54.084 55.803 -0.053 0.000 0.820 246 Q CB 1.913 30.637 28.738 -0.022 0.000 1.347 246 Q HN 0.010 nan 8.270 nan 0.000 0.444 247 P HA -0.253 nan 4.420 nan 0.000 0.218 247 P C 0.859 178.134 177.300 -0.043 0.000 1.154 247 P CA 1.729 64.805 63.100 -0.040 0.000 0.872 247 P CB 0.323 32.010 31.700 -0.022 0.000 0.790 248 E N -1.043 119.138 120.200 -0.031 0.000 2.481 248 E HA -0.053 4.297 4.350 -0.001 0.000 0.195 248 E C 1.607 178.195 176.600 -0.019 0.000 1.047 248 E CA 0.346 56.736 56.400 -0.017 0.000 0.867 248 E CB -0.455 29.245 29.700 0.000 0.000 0.858 248 E HN 0.131 nan 8.360 nan 0.000 0.513 249 I N 2.321 122.856 120.570 -0.057 0.000 2.252 249 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 249 I C 2.683 178.761 176.117 -0.066 0.000 1.102 249 I CA 1.274 62.533 61.300 -0.068 0.000 1.385 249 I CB -1.456 36.415 38.000 -0.215 0.000 1.064 249 I HN 0.185 nan 8.210 nan 0.000 0.414 250 A N 0.195 122.954 122.820 -0.102 0.000 1.917 250 A HA -0.267 4.053 4.320 -0.001 0.000 0.219 250 A C 2.642 180.234 177.584 0.014 0.000 1.182 250 A CA 2.437 54.443 52.037 -0.051 0.000 0.633 250 A CB -0.930 18.037 19.000 -0.055 0.000 0.819 250 A HN 0.436 nan 8.150 nan 0.000 0.448 251 S N -0.842 114.865 115.700 0.010 0.000 2.383 251 S HA -0.164 4.306 4.470 -0.001 0.000 0.227 251 S C 2.166 176.806 174.600 0.066 0.000 1.026 251 S CA 1.341 59.559 58.200 0.030 0.000 0.981 251 S CB -0.337 62.872 63.200 0.014 0.000 0.818 251 S HN 0.616 nan 8.310 nan 0.000 0.472 252 R N 0.233 120.777 120.500 0.073 0.000 2.081 252 R HA 0.018 4.357 4.340 -0.001 0.000 0.235 252 R C 2.267 178.681 176.300 0.190 0.000 1.131 252 R CA 1.799 57.966 56.100 0.111 0.000 0.960 252 R CB -0.493 29.871 30.300 0.106 0.000 0.856 252 R HN 0.476 nan 8.270 nan 0.000 0.436 253 I N 0.653 121.341 120.570 0.197 0.000 2.202 253 I HA -0.306 3.864 4.170 -0.001 0.000 0.242 253 I C 2.812 179.127 176.117 0.330 0.000 1.091 253 I CA 1.258 62.699 61.300 0.234 0.000 1.368 253 I CB -0.379 37.692 38.000 0.118 0.000 1.058 253 I HN 0.254 nan 8.210 nan 0.000 0.410 254 Q N 0.709 120.672 119.800 0.272 0.000 2.112 254 Q HA -0.276 4.064 4.340 -0.001 0.000 0.206 254 Q C 2.033 178.206 176.000 0.288 0.000 0.987 254 Q CA 1.604 57.562 55.803 0.259 0.000 0.858 254 Q CB 0.049 28.826 28.738 0.065 0.000 0.905 254 Q HN 0.450 nan 8.270 nan 0.000 0.420 255 Q N -0.209 119.708 119.800 0.195 0.000 2.472 255 Q HA -0.052 4.287 4.340 -0.001 0.000 0.208 255 Q C 0.991 177.083 176.000 0.154 0.000 0.958 255 Q CA 0.598 56.486 55.803 0.143 0.000 0.932 255 Q CB 0.432 29.219 28.738 0.083 0.000 1.007 255 Q HN 0.458 nan 8.270 nan 0.000 0.508 256 E N -0.485 119.841 120.200 0.210 0.000 2.479 256 E HA 0.086 4.436 4.350 -0.001 0.000 0.193 256 E C 0.223 176.870 176.600 0.078 0.000 1.049 256 E CA -0.173 56.300 56.400 0.122 0.000 0.870 256 E CB 0.044 29.845 29.700 0.167 0.000 0.944 256 E HN 0.240 nan 8.360 nan 0.000 0.492 257 F N 0.000 119.974 119.950 0.041 0.000 2.286 257 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 257 F CA 0.000 58.012 58.000 0.020 0.000 1.383 257 F CB 0.000 39.011 39.000 0.019 0.000 1.145 257 F HN 0.000 nan 8.300 nan 0.000 0.574