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 3dzh_1_B DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARCVKYTEIH PEMRHVDCQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.260 176.300 -0.066 0.000 0.893 45 R CA 0.000 55.983 56.100 -0.196 0.000 0.921 45 R CB 0.000 30.006 30.300 -0.489 0.000 0.687 46 W N 1.776 123.072 121.300 -0.007 0.000 3.127 46 W HA 0.511 5.162 4.660 -0.016 0.000 0.344 46 W C -0.297 176.216 176.519 -0.010 0.000 1.151 46 W CA -0.585 56.757 57.345 -0.005 0.000 1.765 46 W CB 0.422 29.880 29.460 -0.004 0.000 1.085 46 W HN 0.011 nan 8.180 nan 0.000 0.596 47 R N 1.871 122.160 120.500 -0.351 0.000 2.664 47 R HA 0.425 4.756 4.340 -0.015 0.000 0.286 47 R C -0.252 175.951 176.300 -0.161 0.000 0.967 47 R CA -0.715 55.266 56.100 -0.199 0.000 0.933 47 R CB 1.967 32.077 30.300 -0.317 0.000 1.146 47 R HN 0.116 nan 8.270 nan 0.000 0.468 48 Q N -0.205 119.537 119.800 -0.098 0.000 2.297 48 Q HA 0.270 4.601 4.340 -0.015 0.000 0.268 48 Q C 0.455 176.333 176.000 -0.203 0.000 1.045 48 Q CA -0.574 55.163 55.803 -0.110 0.000 0.861 48 Q CB 2.086 30.809 28.738 -0.025 0.000 1.344 48 Q HN 0.528 nan 8.270 nan 0.000 0.452 49 T N -0.104 114.255 114.554 -0.325 0.000 2.857 49 T HA -0.048 4.293 4.350 -0.015 0.000 0.266 49 T C -0.142 174.075 174.700 -0.804 0.000 1.048 49 T CA 1.228 62.913 62.100 -0.691 0.000 1.139 49 T CB 0.045 68.299 68.868 -1.024 0.000 0.874 49 T HN 0.437 nan 8.240 nan 0.000 0.455 50 W N -0.604 120.693 121.300 -0.006 0.000 2.967 50 W HA 0.510 5.157 4.660 -0.021 0.000 0.342 50 W C 1.047 177.570 176.519 0.006 0.000 1.162 50 W CA -0.954 56.390 57.345 -0.001 0.000 1.085 50 W CB 1.236 30.688 29.460 -0.013 0.000 1.460 50 W HN -0.326 nan 8.180 nan 0.000 0.584 51 S N -0.033 115.852 115.700 0.309 0.000 2.503 51 S HA 0.155 4.616 4.470 -0.015 0.000 0.217 51 S C 0.629 175.310 174.600 0.136 0.000 0.999 51 S CA 0.197 58.498 58.200 0.168 0.000 0.914 51 S CB -0.042 63.240 63.200 0.138 0.000 0.782 51 S HN 0.538 nan 8.310 nan 0.000 0.520 52 G N 2.115 110.999 108.800 0.140 0.000 2.502 52 G HA2 0.528 4.479 3.960 -0.015 0.000 0.305 52 G HA3 0.528 4.479 3.960 -0.015 0.000 0.305 52 G C -3.082 171.863 174.900 0.074 0.000 1.190 52 G CA -1.692 43.456 45.100 0.079 0.000 0.933 52 G HN 0.029 nan 8.290 nan 0.000 0.503 53 P HA 0.185 nan 4.420 nan 0.000 0.268 53 P C 0.682 178.001 177.300 0.031 0.000 1.208 53 P CA 0.128 63.255 63.100 0.045 0.000 0.777 53 P CB 0.794 32.514 31.700 0.033 0.000 0.875 54 G N 0.890 109.723 108.800 0.055 0.000 2.563 54 G HA2 0.275 4.226 3.960 -0.015 0.000 0.283 54 G HA3 0.275 4.226 3.960 -0.015 0.000 0.283 54 G C -0.537 174.368 174.900 0.008 0.000 1.309 54 G CA -0.350 44.777 45.100 0.045 0.000 1.022 54 G HN 0.381 nan 8.290 nan 0.000 0.501 55 T N 0.982 115.510 114.554 -0.043 0.000 2.928 55 T HA 0.256 4.597 4.350 -0.015 0.000 0.305 55 T C 0.751 175.539 174.700 0.147 0.000 1.035 55 T CA 0.264 62.302 62.100 -0.104 0.000 1.145 55 T CB 0.420 69.064 68.868 -0.373 0.000 0.963 55 T HN 0.448 nan 8.240 nan 0.000 0.545 56 T N 4.359 118.994 114.554 0.135 0.000 2.934 56 T HA 0.091 4.432 4.350 -0.015 0.000 0.306 56 T C 0.785 175.693 174.700 0.348 0.000 1.042 56 T CA -0.333 61.910 62.100 0.238 0.000 1.145 56 T CB 0.099 69.131 68.868 0.274 0.000 0.982 56 T HN 0.603 nan 8.240 nan 0.000 0.544 57 K N 2.991 123.533 120.400 0.236 0.000 2.524 57 K HA 0.056 4.367 4.320 -0.015 0.000 0.279 57 K C 0.224 176.917 176.600 0.155 0.000 0.993 57 K CA -0.149 56.225 56.287 0.144 0.000 1.030 57 K CB 0.258 32.778 32.500 0.034 0.000 0.891 57 K HN 0.615 nan 8.250 nan 0.000 0.488 58 R N 0.881 121.448 120.500 0.110 0.000 3.651 58 R HA -0.233 4.098 4.340 -0.015 0.000 0.292 58 R C 0.494 176.849 176.300 0.092 0.000 1.161 58 R CA 0.605 56.740 56.100 0.057 0.000 0.787 58 R CB -2.161 28.128 30.300 -0.019 0.000 1.249 58 R HN 0.791 nan 8.270 nan 0.000 0.476 59 F N 1.633 121.643 119.950 0.101 0.000 2.063 59 F HA -0.189 4.330 4.527 -0.013 0.000 0.298 59 F C -0.697 174.924 175.800 -0.299 0.000 1.105 59 F CA 2.188 60.181 58.000 -0.013 0.000 1.215 59 F CB -0.682 38.378 39.000 0.100 0.000 0.972 59 F HN 0.061 nan 8.300 nan 0.000 0.483 60 P HA -0.144 nan 4.420 nan 0.000 0.215 60 P C 1.330 178.033 177.300 -0.994 0.000 1.157 60 P CA 2.101 64.432 63.100 -1.281 0.000 0.863 60 P CB -0.031 31.276 31.700 -0.654 0.000 0.787 61 E N -1.023 118.872 120.200 -0.509 0.000 2.058 61 E HA -0.141 4.200 4.350 -0.015 0.000 0.194 61 E C 2.009 178.400 176.600 -0.349 0.000 0.997 61 E CA 1.777 57.961 56.400 -0.360 0.000 0.801 61 E CB -1.352 28.230 29.700 -0.198 0.000 0.746 61 E HN 0.199 nan 8.360 nan 0.000 0.450 62 T N 0.074 114.425 114.554 -0.337 0.000 2.777 62 T HA -0.102 4.240 4.350 -0.015 0.000 0.266 62 T C 1.983 176.482 174.700 -0.335 0.000 1.040 62 T CA 1.136 63.079 62.100 -0.262 0.000 1.141 62 T CB -0.220 68.541 68.868 -0.180 0.000 0.868 62 T HN -0.033 nan 8.240 nan 0.000 0.444 63 V N 1.265 120.823 119.914 -0.594 0.000 2.358 63 V HA -0.064 4.047 4.120 -0.015 0.000 0.246 63 V C 2.367 178.284 176.094 -0.294 0.000 1.047 63 V CA 1.139 63.133 62.300 -0.510 0.000 1.035 63 V CB -0.582 30.758 31.823 -0.804 0.000 0.658 63 V HN 0.306 nan 8.190 nan 0.000 0.452 64 L N 0.773 121.753 121.223 -0.405 0.000 2.046 64 L HA -0.062 4.269 4.340 -0.015 0.000 0.208 64 L C 2.447 179.252 176.870 -0.108 0.000 1.077 64 L CA 2.265 56.976 54.840 -0.215 0.000 0.747 64 L CB -0.803 41.077 42.059 -0.299 0.000 0.896 64 L HN 0.231 nan 8.230 nan 0.000 0.432 65 A N -0.687 122.060 122.820 -0.123 0.000 1.972 65 A HA -0.195 4.116 4.320 -0.015 0.000 0.219 65 A C 2.409 180.019 177.584 0.043 0.000 1.169 65 A CA 1.626 53.638 52.037 -0.043 0.000 0.635 65 A CB -0.494 18.472 19.000 -0.057 0.000 0.810 65 A HN 0.481 nan 8.150 nan 0.000 0.446 66 R N -1.473 119.058 120.500 0.053 0.000 2.090 66 R HA -0.096 4.235 4.340 -0.015 0.000 0.228 66 R C 2.313 178.796 176.300 0.306 0.000 1.110 66 R CA 1.197 57.438 56.100 0.234 0.000 0.973 66 R CB -0.785 29.610 30.300 0.159 0.000 0.869 66 R HN 0.640 nan 8.270 nan 0.000 0.440 67 C N 0.372 119.771 119.300 0.164 0.000 2.413 67 C HA -0.094 4.358 4.460 -0.015 0.000 0.276 67 C C 2.610 177.682 174.990 0.138 0.000 1.236 67 C CA 0.775 59.879 59.018 0.143 0.000 1.735 67 C CB -0.734 27.060 27.740 0.089 0.000 2.031 67 C HN 0.286 nan 8.230 nan 0.000 0.474 68 V N 1.219 121.188 119.914 0.092 0.000 2.255 68 V HA -0.258 3.853 4.120 -0.015 0.000 0.247 68 V C 2.534 178.676 176.094 0.081 0.000 1.051 68 V CA 2.547 64.887 62.300 0.067 0.000 1.018 68 V CB -0.848 30.995 31.823 0.034 0.000 0.641 68 V HN 0.653 nan 8.190 nan 0.000 0.445 69 K N -0.887 119.583 120.400 0.116 0.000 2.057 69 K HA -0.252 4.060 4.320 -0.015 0.000 0.207 69 K C 2.242 178.878 176.600 0.061 0.000 1.049 69 K CA 1.972 58.324 56.287 0.108 0.000 0.931 69 K CB -0.443 32.164 32.500 0.178 0.000 0.714 69 K HN 0.508 nan 8.250 nan 0.000 0.440 70 Y N 1.662 121.930 120.300 -0.053 0.000 2.181 70 Y HA -0.251 4.290 4.550 -0.014 0.000 0.288 70 Y C 2.385 178.269 175.900 -0.027 0.000 1.146 70 Y CA 2.455 60.429 58.100 -0.210 0.000 1.164 70 Y CB -0.510 37.737 38.460 -0.353 0.000 0.982 70 Y HN 0.339 nan 8.280 nan 0.000 0.515 71 T N -2.489 112.151 114.554 0.143 0.000 2.867 71 T HA -0.150 4.192 4.350 -0.015 0.000 0.268 71 T C 1.543 176.232 174.700 -0.020 0.000 1.057 71 T CA 1.482 63.628 62.100 0.076 0.000 1.136 71 T CB -0.423 68.490 68.868 0.076 0.000 0.874 71 T HN 0.501 nan 8.240 nan 0.000 0.466 72 E N 1.105 121.285 120.200 -0.033 0.000 2.051 72 E HA -0.024 4.317 4.350 -0.015 0.000 0.192 72 E C 2.175 178.694 176.600 -0.135 0.000 0.991 72 E CA 1.355 57.718 56.400 -0.062 0.000 0.799 72 E CB -0.366 29.309 29.700 -0.041 0.000 0.748 72 E HN 0.542 nan 8.360 nan 0.000 0.449 73 I N 0.068 120.501 120.570 -0.228 0.000 2.315 73 I HA -0.194 3.967 4.170 -0.015 0.000 0.248 73 I C 0.541 176.287 176.117 -0.618 0.000 1.117 73 I CA 1.051 62.094 61.300 -0.429 0.000 1.404 73 I CB -0.100 37.575 38.000 -0.541 0.000 1.071 73 I HN 0.054 nan 8.210 nan 0.000 0.419 74 H N 0.062 118.929 119.070 -0.337 0.000 2.632 74 H HA 0.206 4.753 4.556 -0.014 0.000 0.258 74 H C -1.950 173.305 175.328 -0.121 0.000 1.278 74 H CA -1.599 54.280 56.048 -0.281 0.000 1.352 74 H CB 0.577 30.004 29.762 -0.558 0.000 1.418 74 H HN -0.070 nan 8.280 nan 0.000 0.513 75 P HA -0.182 nan 4.420 nan 0.000 0.225 75 P C 1.554 178.896 177.300 0.070 0.000 1.148 75 P CA 0.830 63.944 63.100 0.022 0.000 0.779 75 P CB 0.428 32.133 31.700 0.008 0.000 0.780 76 E N -0.700 119.560 120.200 0.099 0.000 2.409 76 E HA -0.116 4.225 4.350 -0.015 0.000 0.198 76 E C 1.065 177.777 176.600 0.187 0.000 1.024 76 E CA 1.053 57.535 56.400 0.138 0.000 0.861 76 E CB -0.580 29.195 29.700 0.125 0.000 0.788 76 E HN 0.243 nan 8.360 nan 0.000 0.521 77 M N 0.416 120.084 119.600 0.113 0.000 2.404 77 M HA 0.231 4.703 4.480 -0.015 0.000 0.271 77 M C 1.242 177.431 176.300 -0.184 0.000 1.128 77 M CA -0.023 55.246 55.300 -0.053 0.000 0.982 77 M CB 0.068 32.723 32.600 0.092 0.000 1.445 77 M HN 0.034 nan 8.290 nan 0.000 0.495 78 R N 0.183 120.668 120.500 -0.025 0.000 2.285 78 R HA -0.098 4.233 4.340 -0.015 0.000 0.213 78 R C 1.935 178.232 176.300 -0.004 0.000 1.068 78 R CA 0.861 56.955 56.100 -0.011 0.000 1.004 78 R CB -0.439 29.880 30.300 0.032 0.000 0.873 78 R HN 0.566 nan 8.270 nan 0.000 0.467 79 H N -1.194 117.905 119.070 0.049 0.000 2.543 79 H HA 0.040 4.588 4.556 -0.015 0.000 0.286 79 H C 0.443 175.796 175.328 0.042 0.000 1.037 79 H CA 0.266 56.338 56.048 0.040 0.000 1.250 79 H CB -0.237 29.545 29.762 0.034 0.000 1.373 79 H HN -0.066 nan 8.280 nan 0.000 0.580 80 V N 2.176 121.941 119.914 -0.249 0.000 2.785 80 V HA 0.019 4.130 4.120 -0.015 0.000 0.300 80 V C 0.194 176.280 176.094 -0.012 0.000 1.062 80 V CA -0.421 61.804 62.300 -0.123 0.000 1.029 80 V CB 1.745 33.436 31.823 -0.220 0.000 1.024 80 V HN 0.326 nan 8.190 nan 0.000 0.477 81 D N 2.691 123.107 120.400 0.027 0.000 2.373 81 D HA 0.177 4.809 4.640 -0.015 0.000 0.227 81 D C 0.759 177.090 176.300 0.052 0.000 1.091 81 D CA -0.258 53.766 54.000 0.040 0.000 0.840 81 D CB 1.333 42.162 40.800 0.048 0.000 1.060 81 D HN 0.541 nan 8.370 nan 0.000 0.502 82 C N 2.896 122.227 119.300 0.053 0.000 2.422 82 C HA -0.121 4.330 4.460 -0.015 0.000 0.279 82 C C 2.378 177.437 174.990 0.115 0.000 1.305 82 C CA 0.506 59.568 59.018 0.074 0.000 1.757 82 C CB -0.645 27.130 27.740 0.059 0.000 1.962 82 C HN 0.700 nan 8.230 nan 0.000 0.499 83 Q N 1.420 121.282 119.800 0.102 0.000 2.084 83 Q HA -0.124 4.208 4.340 -0.015 0.000 0.202 83 Q C 2.226 178.315 176.000 0.149 0.000 0.978 83 Q CA 2.200 58.091 55.803 0.146 0.000 0.844 83 Q CB -0.351 28.449 28.738 0.104 0.000 0.898 83 Q HN 0.598 nan 8.270 nan 0.000 0.426 84 S N -0.824 114.934 115.700 0.095 0.000 2.368 84 S HA -0.121 4.341 4.470 -0.015 0.000 0.225 84 S C 1.901 176.545 174.600 0.072 0.000 1.030 84 S CA 1.189 59.428 58.200 0.066 0.000 0.999 84 S CB -0.386 62.844 63.200 0.050 0.000 0.844 84 S HN 0.269 nan 8.310 nan 0.000 0.459 85 V N 1.516 121.492 119.914 0.103 0.000 2.295 85 V HA -0.203 3.908 4.120 -0.015 0.000 0.246 85 V C 1.966 178.181 176.094 0.202 0.000 1.049 85 V CA 1.787 64.163 62.300 0.127 0.000 1.024 85 V CB -0.735 31.162 31.823 0.123 0.000 0.648 85 V HN 0.752 nan 8.190 nan 0.000 0.447 86 W N 1.252 122.584 121.300 0.054 0.000 2.358 86 W HA -0.200 4.452 4.660 -0.015 0.000 0.303 86 W C 2.059 178.612 176.519 0.056 0.000 1.208 86 W CA 1.790 59.157 57.345 0.037 0.000 1.274 86 W CB -0.267 29.163 29.460 -0.050 0.000 1.138 86 W HN 0.342 nan 8.180 nan 0.000 0.515 87 D N 0.962 121.241 120.400 -0.202 0.000 2.123 87 D HA -0.178 4.453 4.640 -0.015 0.000 0.196 87 D C 2.389 178.519 176.300 -0.283 0.000 0.992 87 D CA 2.167 55.964 54.000 -0.338 0.000 0.833 87 D CB -0.833 39.900 40.800 -0.113 0.000 0.954 87 D HN 0.222 nan 8.370 nan 0.000 0.455 88 A N 0.286 123.035 122.820 -0.119 0.000 1.933 88 A HA -0.168 4.143 4.320 -0.015 0.000 0.218 88 A C 2.044 179.613 177.584 -0.026 0.000 1.175 88 A CA 0.807 52.804 52.037 -0.066 0.000 0.628 88 A CB -0.754 18.245 19.000 -0.001 0.000 0.814 88 A HN 0.176 nan 8.150 nan 0.000 0.444 89 F N 0.741 120.576 119.950 -0.192 0.000 2.084 89 F HA -0.069 4.449 4.527 -0.015 0.000 0.296 89 F C 2.148 177.799 175.800 -0.249 0.000 1.111 89 F CA 1.745 59.682 58.000 -0.104 0.000 1.224 89 F CB -0.562 38.390 39.000 -0.080 0.000 0.991 89 F HN 0.260 nan 8.300 nan 0.000 0.471 90 K N -0.200 119.856 120.400 -0.572 0.000 2.063 90 K HA -0.129 4.183 4.320 -0.015 0.000 0.208 90 K C 2.242 178.420 176.600 -0.702 0.000 1.048 90 K CA 1.495 57.212 56.287 -0.950 0.000 0.928 90 K CB -0.840 30.896 32.500 -1.274 0.000 0.713 90 K HN 0.366 nan 8.250 nan 0.000 0.442 91 G N -0.009 108.538 108.800 -0.422 0.000 2.498 91 G HA2 -0.195 3.756 3.960 -0.015 0.000 0.219 91 G HA3 -0.195 3.756 3.960 -0.015 0.000 0.219 91 G C 1.438 176.197 174.900 -0.236 0.000 1.119 91 G CA 0.735 45.658 45.100 -0.294 0.000 0.766 91 G HN 0.427 nan 8.290 nan 0.000 0.552 92 A N 0.452 123.156 122.820 -0.193 0.000 2.015 92 A HA 0.233 4.544 4.320 -0.015 0.000 0.219 92 A C 1.877 179.388 177.584 -0.122 0.000 1.163 92 A CA 1.602 53.479 52.037 -0.266 0.000 0.646 92 A CB -0.297 18.339 19.000 -0.606 0.000 0.806 92 A HN 0.877 nan 8.150 nan 0.000 0.448 93 F N -3.352 116.546 119.950 -0.086 0.000 2.912 93 F HA 0.483 5.001 4.527 -0.015 0.000 0.357 93 F C 0.045 175.856 175.800 0.018 0.000 1.003 93 F CA -1.232 56.774 58.000 0.010 0.000 1.132 93 F CB 0.210 39.322 39.000 0.187 0.000 1.055 93 F HN -0.181 nan 8.300 nan 0.000 0.572 94 I N 2.564 122.689 120.570 -0.742 0.000 2.692 94 I HA 0.038 4.200 4.170 -0.015 0.000 0.284 94 I C 1.162 177.179 176.117 -0.166 0.000 1.159 94 I CA 0.589 61.623 61.300 -0.444 0.000 1.423 94 I CB 0.382 38.083 38.000 -0.498 0.000 1.380 94 I HN 0.500 nan 8.210 nan 0.000 0.580 95 S N 2.837 118.496 115.700 -0.068 0.000 3.476 95 S HA -0.192 4.269 4.470 -0.015 0.000 0.309 95 S C 0.195 174.834 174.600 0.065 0.000 1.222 95 S CA 0.958 59.151 58.200 -0.012 0.000 0.922 95 S CB -1.080 62.098 63.200 -0.036 0.000 1.023 95 S HN 0.670 nan 8.310 nan 0.000 0.591 96 K N 0.705 121.163 120.400 0.097 0.000 2.328 96 K HA 0.382 4.693 4.320 -0.015 0.000 0.246 96 K C -0.116 176.625 176.600 0.236 0.000 0.955 96 K CA -0.914 55.471 56.287 0.164 0.000 0.817 96 K CB 0.954 33.523 32.500 0.116 0.000 1.208 96 K HN 0.253 nan 8.250 nan 0.000 0.432 97 H N 4.343 123.538 119.070 0.209 0.000 2.886 97 H HA 0.034 4.583 4.556 -0.012 0.000 0.329 97 H C -1.859 173.535 175.328 0.110 0.000 1.044 97 H CA -1.167 55.008 56.048 0.212 0.000 1.456 97 H CB 1.119 30.933 29.762 0.086 0.000 1.464 97 H HN 0.318 nan 8.280 nan 0.000 0.573 98 P HA 0.026 nan 4.420 nan 0.000 0.249 98 P C 0.551 177.775 177.300 -0.126 0.000 1.241 98 P CA 0.256 63.290 63.100 -0.109 0.000 0.781 98 P CB -0.212 31.309 31.700 -0.299 0.000 1.088 99 c N -0.695 118.010 118.600 0.175 0.000 2.906 99 c HA 0.245 4.806 4.570 -0.015 0.000 0.274 99 c C 1.193 175.314 174.090 0.052 0.000 1.257 99 c CA 0.098 56.464 56.329 0.063 0.000 1.695 99 c CB -0.953 41.608 42.510 0.086 0.000 1.958 99 c HN 0.197 nan 8.230 nan 0.000 0.619 100 D N 0.497 120.964 120.400 0.111 0.000 2.501 100 D HA 0.218 4.850 4.640 -0.015 0.000 0.224 100 D C 0.356 176.693 176.300 0.062 0.000 1.202 100 D CA 0.077 54.108 54.000 0.052 0.000 0.829 100 D CB 0.284 41.111 40.800 0.045 0.000 1.023 100 D HN 0.243 nan 8.370 nan 0.000 0.499 101 I N 1.845 122.461 120.570 0.077 0.000 2.638 101 I HA 0.120 4.281 4.170 -0.015 0.000 0.286 101 I C 1.258 177.432 176.117 0.096 0.000 1.088 101 I CA 0.125 61.482 61.300 0.095 0.000 1.397 101 I CB 0.686 38.773 38.000 0.145 0.000 1.414 101 I HN -0.092 nan 8.210 nan 0.000 0.566 102 T N 0.920 115.528 114.554 0.089 0.000 2.916 102 T HA 0.402 4.743 4.350 -0.015 0.000 0.292 102 T C 0.800 175.587 174.700 0.146 0.000 1.064 102 T CA -0.774 61.381 62.100 0.091 0.000 1.011 102 T CB 2.092 70.990 68.868 0.050 0.000 1.152 102 T HN 0.558 nan 8.240 nan 0.000 0.510 103 E N 0.420 120.698 120.200 0.130 0.000 2.118 103 E HA -0.182 4.159 4.350 -0.015 0.000 0.195 103 E C 1.772 178.449 176.600 0.127 0.000 0.992 103 E CA 1.400 57.889 56.400 0.148 0.000 0.804 103 E CB 0.010 29.757 29.700 0.079 0.000 0.741 103 E HN 0.727 nan 8.360 nan 0.000 0.458 104 E N 0.753 120.995 120.200 0.070 0.000 2.204 104 E HA -0.172 4.169 4.350 -0.015 0.000 0.195 104 E C 1.555 178.168 176.600 0.021 0.000 0.990 104 E CA 0.653 57.077 56.400 0.040 0.000 0.821 104 E CB -0.020 29.692 29.700 0.020 0.000 0.750 104 E HN 0.254 nan 8.360 nan 0.000 0.477 105 D N 0.107 120.508 120.400 0.002 0.000 2.182 105 D HA -0.163 4.468 4.640 -0.015 0.000 0.201 105 D C 1.167 177.362 176.300 -0.176 0.000 0.986 105 D CA 1.188 55.124 54.000 -0.108 0.000 0.847 105 D CB -0.129 40.569 40.800 -0.171 0.000 0.942 105 D HN 0.339 nan 8.370 nan 0.000 0.467 106 Y N 0.453 120.779 120.300 0.044 0.000 2.466 106 Y HA 0.031 4.572 4.550 -0.016 0.000 0.272 106 Y C 2.146 178.030 175.900 -0.026 0.000 1.169 106 Y CA -0.162 57.948 58.100 0.017 0.000 1.285 106 Y CB 0.449 38.913 38.460 0.006 0.000 1.078 106 Y HN -0.198 nan 8.280 nan 0.000 0.523 107 Q N 0.249 120.104 119.800 0.092 0.000 2.119 107 Q HA -0.097 4.234 4.340 -0.015 0.000 0.201 107 Q C -0.634 175.383 176.000 0.029 0.000 0.972 107 Q CA 1.284 57.116 55.803 0.048 0.000 0.847 107 Q CB -1.598 27.157 28.738 0.028 0.000 0.903 107 Q HN 0.374 nan 8.270 nan 0.000 0.433 108 P HA -0.143 nan 4.420 nan 0.000 0.215 108 P C 1.536 178.846 177.300 0.016 0.000 1.153 108 P CA 0.797 63.902 63.100 0.008 0.000 0.853 108 P CB -0.084 31.609 31.700 -0.011 0.000 0.788 109 L N -1.606 119.636 121.223 0.032 0.000 2.046 109 L HA -0.136 4.195 4.340 -0.015 0.000 0.208 109 L C 2.114 178.984 176.870 0.000 0.000 1.077 109 L CA 2.032 56.886 54.840 0.023 0.000 0.747 109 L CB -1.164 40.920 42.059 0.041 0.000 0.896 109 L HN -0.119 nan 8.230 nan 0.000 0.432 110 M N -0.383 119.217 119.600 0.000 0.000 2.108 110 M HA -0.246 4.225 4.480 -0.015 0.000 0.261 110 M C 2.313 178.608 176.300 -0.007 0.000 1.066 110 M CA 1.862 57.144 55.300 -0.029 0.000 1.107 110 M CB -1.221 31.361 32.600 -0.030 0.000 1.356 110 M HN 0.335 nan 8.290 nan 0.000 0.406 111 K N 0.711 121.115 120.400 0.007 0.000 2.032 111 K HA -0.118 4.194 4.320 -0.015 0.000 0.209 111 K C 1.968 178.585 176.600 0.028 0.000 1.048 111 K CA 1.225 57.521 56.287 0.015 0.000 0.927 111 K CB -0.145 32.364 32.500 0.015 0.000 0.712 111 K HN 0.278 nan 8.250 nan 0.000 0.441 112 L N -0.194 121.045 121.223 0.028 0.000 2.201 112 L HA -0.045 4.286 4.340 -0.015 0.000 0.212 112 L C 2.200 179.095 176.870 0.042 0.000 1.105 112 L CA 1.146 56.012 54.840 0.043 0.000 0.775 112 L CB -0.359 41.722 42.059 0.037 0.000 0.913 112 L HN 0.431 nan 8.230 nan 0.000 0.440 113 G N -0.970 107.839 108.800 0.015 0.000 3.233 113 G HA2 -0.008 3.943 3.960 -0.015 0.000 0.227 113 G HA3 -0.008 3.943 3.960 -0.015 0.000 0.227 113 G C 0.537 175.443 174.900 0.010 0.000 1.175 113 G CA -0.200 44.896 45.100 -0.008 0.000 0.781 113 G HN 0.136 nan 8.290 nan 0.000 0.542 114 T N 0.795 115.373 114.554 0.039 0.000 2.819 114 T HA 0.137 4.478 4.350 -0.015 0.000 0.282 114 T C -0.061 174.685 174.700 0.077 0.000 1.013 114 T CA 0.998 63.127 62.100 0.048 0.000 1.159 114 T CB 0.489 69.387 68.868 0.050 0.000 1.007 114 T HN 0.511 nan 8.240 nan 0.000 0.514 115 Q N 2.131 121.962 119.800 0.052 0.000 2.364 115 Q HA 0.262 4.593 4.340 -0.015 0.000 0.251 115 Q C -1.542 174.476 176.000 0.029 0.000 0.927 115 Q CA -0.523 55.312 55.803 0.054 0.000 0.924 115 Q CB 1.435 30.194 28.738 0.036 0.000 1.419 115 Q HN 0.561 nan 8.270 nan 0.000 0.427 116 T N 3.475 118.034 114.554 0.008 0.000 2.738 116 T HA 0.452 4.793 4.350 -0.015 0.000 0.298 116 T C -0.084 174.568 174.700 -0.081 0.000 0.962 116 T CA -0.355 61.731 62.100 -0.024 0.000 0.972 116 T CB 0.578 69.434 68.868 -0.020 0.000 0.928 116 T HN 0.449 nan 8.240 nan 0.000 0.474 117 V N 2.635 122.467 119.914 -0.136 0.000 2.834 117 V HA 0.723 4.834 4.120 -0.015 0.000 0.313 117 V C -2.697 173.266 176.094 -0.218 0.000 1.060 117 V CA -3.005 59.087 62.300 -0.346 0.000 0.989 117 V CB 0.708 32.132 31.823 -0.665 0.000 1.041 117 V HN 0.467 nan 8.190 nan 0.000 0.459 118 P HA 0.149 nan 4.420 nan 0.000 0.262 118 P C 0.993 178.297 177.300 0.008 0.000 1.199 118 P CA 0.109 63.202 63.100 -0.011 0.000 0.763 118 P CB 0.234 32.001 31.700 0.112 0.000 0.790 119 c N 1.793 120.383 118.600 -0.016 0.000 2.419 119 c HA -0.082 4.479 4.570 -0.015 0.000 0.283 119 c C 1.521 175.605 174.090 -0.010 0.000 1.373 119 c CA 0.642 56.946 56.329 -0.042 0.000 1.781 119 c CB -1.545 40.934 42.510 -0.053 0.000 1.886 119 c HN 0.569 nan 8.230 nan 0.000 0.520 120 N N -0.108 118.618 118.700 0.043 0.000 2.314 120 N HA 0.045 4.777 4.740 -0.015 0.000 0.200 120 N C 0.372 175.961 175.510 0.132 0.000 1.135 120 N CA 0.242 53.332 53.050 0.067 0.000 0.835 120 N CB -0.325 38.203 38.487 0.068 0.000 0.989 120 N HN 0.495 nan 8.380 nan 0.000 0.478 121 K N 0.896 121.399 120.400 0.173 0.000 2.934 121 K HA 0.367 4.679 4.320 -0.015 0.000 0.210 121 K C -0.376 176.415 176.600 0.318 0.000 1.122 121 K CA -0.276 56.174 56.287 0.273 0.000 1.033 121 K CB 0.954 33.679 32.500 0.376 0.000 0.779 121 K HN 0.198 nan 8.250 nan 0.000 0.459 122 I N 1.667 122.355 120.570 0.196 0.000 2.353 122 I HA 0.226 4.388 4.170 -0.015 0.000 0.293 122 I C -0.467 175.760 176.117 0.183 0.000 0.992 122 I CA -1.150 60.253 61.300 0.172 0.000 1.268 122 I CB 1.248 39.178 38.000 -0.116 0.000 1.387 122 I HN -0.094 nan 8.210 nan 0.000 0.478 123 L N 8.196 129.583 121.223 0.274 0.000 2.316 123 L HA 0.507 4.838 4.340 -0.015 0.000 0.280 123 L C -0.682 176.342 176.870 0.256 0.000 1.006 123 L CA -0.106 54.836 54.840 0.171 0.000 0.836 123 L CB 0.888 43.060 42.059 0.189 0.000 1.221 123 L HN 0.421 nan 8.230 nan 0.000 0.418 124 L N 4.733 126.009 121.223 0.089 0.000 2.454 124 L HA 0.590 4.921 4.340 -0.015 0.000 0.256 124 L C -0.534 176.314 176.870 -0.037 0.000 1.136 124 L CA -0.586 54.266 54.840 0.020 0.000 0.804 124 L CB 1.011 43.046 42.059 -0.039 0.000 1.181 124 L HN 0.684 nan 8.230 nan 0.000 0.469 125 W N -0.317 120.897 121.300 -0.144 0.000 3.137 125 W HA 0.578 5.230 4.660 -0.014 0.000 0.324 125 W C -1.614 174.794 176.519 -0.185 0.000 1.253 125 W CA -0.887 56.330 57.345 -0.214 0.000 1.183 125 W CB 1.439 30.814 29.460 -0.142 0.000 1.424 125 W HN 0.383 nan 8.180 nan 0.000 0.566 126 S N 1.529 117.326 115.700 0.161 0.000 2.707 126 S HA 0.428 4.890 4.470 -0.015 0.000 0.303 126 S C 0.463 175.223 174.600 0.266 0.000 1.132 126 S CA -0.398 57.893 58.200 0.151 0.000 1.046 126 S CB 0.564 63.798 63.200 0.057 0.000 1.004 126 S HN 0.614 nan 8.310 nan 0.000 0.483 127 R N 2.049 122.762 120.500 0.355 0.000 3.946 127 R HA -0.186 4.145 4.340 -0.015 0.000 0.329 127 R C 0.034 176.359 176.300 0.042 0.000 1.209 127 R CA 1.394 57.590 56.100 0.159 0.000 0.909 127 R CB -1.835 28.502 30.300 0.061 0.000 1.355 127 R HN 0.731 nan 8.270 nan 0.000 0.539 128 I N 0.087 120.660 120.570 0.004 0.000 2.814 128 I HA 0.045 4.207 4.170 -0.015 0.000 0.329 128 I C 1.336 177.193 176.117 -0.435 0.000 1.451 128 I CA -0.372 60.845 61.300 -0.139 0.000 0.830 128 I CB 0.168 38.148 38.000 -0.033 0.000 1.945 128 I HN 0.110 nan 8.210 nan 0.000 0.572 129 K N -0.870 118.985 120.400 -0.908 0.000 2.148 129 K HA -0.126 4.185 4.320 -0.015 0.000 0.204 129 K C 0.806 176.772 176.600 -1.056 0.000 1.050 129 K CA 1.659 56.912 56.287 -1.722 0.000 0.942 129 K CB 0.033 31.096 32.500 -2.394 0.000 0.724 129 K HN 0.257 nan 8.250 nan 0.000 0.446 130 D N 1.360 121.433 120.400 -0.546 0.000 2.117 130 D HA -0.131 4.500 4.640 -0.015 0.000 0.198 130 D C 1.862 178.070 176.300 -0.153 0.000 0.982 130 D CA 0.836 54.675 54.000 -0.270 0.000 0.828 130 D CB -0.102 40.615 40.800 -0.137 0.000 0.967 130 D HN 0.193 nan 8.370 nan 0.000 0.464 131 L N 0.285 121.431 121.223 -0.127 0.000 2.093 131 L HA -0.104 4.228 4.340 -0.015 0.000 0.208 131 L C 2.088 179.007 176.870 0.080 0.000 1.085 131 L CA 1.097 55.950 54.840 0.021 0.000 0.755 131 L CB -0.185 41.914 42.059 0.068 0.000 0.904 131 L HN -0.034 nan 8.230 nan 0.000 0.435 132 A N -0.967 121.808 122.820 -0.076 0.000 1.933 132 A HA -0.255 4.056 4.320 -0.015 0.000 0.218 132 A C 1.891 179.607 177.584 0.219 0.000 1.175 132 A CA 1.586 53.646 52.037 0.038 0.000 0.628 132 A CB -0.875 18.038 19.000 -0.144 0.000 0.814 132 A HN 0.630 nan 8.150 nan 0.000 0.444 133 H N -1.228 117.843 119.070 0.002 0.000 2.395 133 H HA -0.052 4.495 4.556 -0.015 0.000 0.299 133 H C 2.342 177.719 175.328 0.081 0.000 1.070 133 H CA 1.061 57.139 56.048 0.050 0.000 1.356 133 H CB 0.091 29.841 29.762 -0.021 0.000 1.401 133 H HN 0.590 nan 8.280 nan 0.000 0.524 134 Q N 0.152 120.072 119.800 0.200 0.000 2.084 134 Q HA -0.165 4.166 4.340 -0.015 0.000 0.202 134 Q C 1.953 178.026 176.000 0.121 0.000 0.978 134 Q CA 1.370 57.246 55.803 0.122 0.000 0.844 134 Q CB -0.096 28.697 28.738 0.092 0.000 0.898 134 Q HN 0.396 nan 8.270 nan 0.000 0.426 135 F N 1.485 121.474 119.950 0.066 0.000 2.069 135 F HA -0.246 4.272 4.527 -0.014 0.000 0.298 135 F C 2.521 178.347 175.800 0.043 0.000 1.113 135 F CA 1.969 60.001 58.000 0.054 0.000 1.214 135 F CB -0.563 38.545 39.000 0.180 0.000 0.978 135 F HN 0.080 nan 8.300 nan 0.000 0.474 136 T N -1.885 112.805 114.554 0.227 0.000 3.051 136 T HA -0.153 4.189 4.350 -0.015 0.000 0.269 136 T C 1.673 176.335 174.700 -0.063 0.000 1.127 136 T CA 1.266 63.389 62.100 0.038 0.000 1.107 136 T CB -0.519 68.450 68.868 0.168 0.000 0.898 136 T HN 0.526 nan 8.240 nan 0.000 0.517 137 Q N 0.144 119.929 119.800 -0.026 0.000 2.167 137 Q HA 0.002 4.333 4.340 -0.015 0.000 0.202 137 Q C 2.363 178.293 176.000 -0.116 0.000 0.970 137 Q CA 1.242 57.019 55.803 -0.044 0.000 0.855 137 Q CB -0.089 28.645 28.738 -0.006 0.000 0.911 137 Q HN 0.491 nan 8.270 nan 0.000 0.438 138 V N -0.081 119.717 119.914 -0.194 0.000 2.374 138 V HA -0.116 3.995 4.120 -0.015 0.000 0.241 138 V C 1.022 176.933 176.094 -0.304 0.000 1.034 138 V CA 0.860 63.016 62.300 -0.241 0.000 1.037 138 V CB 0.009 31.662 31.823 -0.284 0.000 0.682 138 V HN 0.194 nan 8.190 nan 0.000 0.463 139 Q N 0.880 120.387 119.800 -0.488 0.000 2.844 139 Q HA 0.144 4.475 4.340 -0.015 0.000 0.235 139 Q C 1.017 176.828 176.000 -0.315 0.000 1.336 139 Q CA 0.316 55.837 55.803 -0.469 0.000 1.026 139 Q CB -0.185 28.021 28.738 -0.885 0.000 1.513 139 Q HN 0.290 nan 8.270 nan 0.000 0.577 140 R N 1.176 121.538 120.500 -0.230 0.000 2.346 140 R HA -0.048 4.283 4.340 -0.015 0.000 0.199 140 R C 0.131 176.266 176.300 -0.274 0.000 1.015 140 R CA 0.349 56.321 56.100 -0.213 0.000 1.058 140 R CB 0.450 30.674 30.300 -0.127 0.000 0.921 140 R HN 0.502 nan 8.270 nan 0.000 0.475 141 D N -0.190 120.071 120.400 -0.232 0.000 2.348 141 D HA 0.090 4.721 4.640 -0.015 0.000 0.211 141 D C 0.233 176.370 176.300 -0.272 0.000 0.998 141 D CA 0.624 54.530 54.000 -0.157 0.000 0.873 141 D CB 0.456 41.240 40.800 -0.025 0.000 0.925 141 D HN 0.070 nan 8.370 nan 0.000 0.524 142 M N -0.286 119.064 119.600 -0.417 0.000 2.598 142 M HA 0.383 4.854 4.480 -0.015 0.000 0.317 142 M C -1.216 174.804 176.300 -0.467 0.000 1.179 142 M CA -0.706 54.489 55.300 -0.175 0.000 0.936 142 M CB 2.440 35.156 32.600 0.194 0.000 1.713 142 M HN -0.307 nan 8.290 nan 0.000 0.460 143 F N -0.023 120.104 119.950 0.294 0.000 2.539 143 F HA 0.440 4.959 4.527 -0.015 0.000 0.318 143 F C 0.613 176.689 175.800 0.460 0.000 1.135 143 F CA -0.790 57.415 58.000 0.342 0.000 0.915 143 F CB 1.902 41.106 39.000 0.340 0.000 1.176 143 F HN 0.522 nan 8.300 nan 0.000 0.440 144 T N -0.470 114.429 114.554 0.575 0.000 2.849 144 T HA 0.295 4.636 4.350 -0.015 0.000 0.276 144 T C 0.928 175.798 174.700 0.284 0.000 0.971 144 T CA -0.665 61.778 62.100 0.573 0.000 0.949 144 T CB 0.980 70.238 68.868 0.649 0.000 1.093 144 T HN 0.574 nan 8.240 nan 0.000 0.545 145 L N 0.413 121.607 121.223 -0.048 0.000 2.083 145 L HA 0.081 4.412 4.340 -0.015 0.000 0.209 145 L C 2.107 178.959 176.870 -0.030 0.000 1.083 145 L CA 1.845 56.315 54.840 -0.616 0.000 0.752 145 L CB -1.136 40.627 42.059 -0.492 0.000 0.899 145 L HN 0.755 nan 8.230 nan 0.000 0.433 146 E N -0.333 120.035 120.200 0.280 0.000 2.511 146 E HA -0.070 4.272 4.350 -0.015 0.000 0.196 146 E C 1.134 177.895 176.600 0.268 0.000 1.066 146 E CA 0.510 57.093 56.400 0.306 0.000 0.871 146 E CB -0.182 29.706 29.700 0.313 0.000 0.863 146 E HN 0.532 nan 8.360 nan 0.000 0.520 147 D N 0.144 120.704 120.400 0.267 0.000 2.339 147 D HA -0.025 4.606 4.640 -0.015 0.000 0.217 147 D C 0.552 177.035 176.300 0.304 0.000 1.050 147 D CA 0.450 54.653 54.000 0.338 0.000 0.856 147 D CB 0.186 41.243 40.800 0.428 0.000 0.922 147 D HN 0.215 nan 8.370 nan 0.000 0.518 148 T N -1.490 113.154 114.554 0.150 0.000 2.918 148 T HA 0.206 4.547 4.350 -0.015 0.000 0.283 148 T C 1.342 175.861 174.700 -0.302 0.000 1.001 148 T CA -0.816 61.279 62.100 -0.009 0.000 1.041 148 T CB 2.041 70.884 68.868 -0.043 0.000 1.028 148 T HN -0.175 nan 8.240 nan 0.000 0.511 149 L N 1.668 122.504 121.223 -0.645 0.000 1.990 149 L HA -0.017 4.315 4.340 -0.015 0.000 0.213 149 L C 2.331 178.987 176.870 -0.358 0.000 1.072 149 L CA 1.715 55.943 54.840 -1.020 0.000 0.755 149 L CB -1.086 40.589 42.059 -0.640 0.000 0.889 149 L HN 0.831 nan 8.230 nan 0.000 0.432 150 L N -0.842 120.281 121.223 -0.167 0.000 2.056 150 L HA -0.105 4.226 4.340 -0.015 0.000 0.207 150 L C 2.544 179.495 176.870 0.135 0.000 1.078 150 L CA 1.255 56.089 54.840 -0.010 0.000 0.749 150 L CB -1.404 40.620 42.059 -0.057 0.000 0.901 150 L HN 0.502 nan 8.230 nan 0.000 0.433 151 G N -1.140 107.741 108.800 0.135 0.000 2.418 151 G HA2 -0.341 3.610 3.960 -0.015 0.000 0.217 151 G HA3 -0.341 3.610 3.960 -0.015 0.000 0.217 151 G C 1.512 176.663 174.900 0.418 0.000 1.158 151 G CA 0.643 45.969 45.100 0.377 0.000 0.771 151 G HN 0.343 nan 8.290 nan 0.000 0.545 152 Y N 1.069 121.439 120.300 0.117 0.000 2.181 152 Y HA -0.060 4.481 4.550 -0.014 0.000 0.288 152 Y C 2.608 178.585 175.900 0.129 0.000 1.146 152 Y CA 1.270 59.447 58.100 0.129 0.000 1.164 152 Y CB -0.115 38.381 38.460 0.060 0.000 0.982 152 Y HN 0.098 nan 8.280 nan 0.000 0.515 153 L N -0.637 120.740 121.223 0.256 0.000 2.042 153 L HA -0.251 4.080 4.340 -0.015 0.000 0.210 153 L C 2.530 179.457 176.870 0.095 0.000 1.076 153 L CA 1.464 56.394 54.840 0.150 0.000 0.749 153 L CB -0.745 41.418 42.059 0.173 0.000 0.893 153 L HN 0.366 nan 8.230 nan 0.000 0.432 154 A N -1.811 121.102 122.820 0.155 0.000 2.169 154 A HA -0.028 4.283 4.320 -0.015 0.000 0.210 154 A C 0.647 178.561 177.584 0.551 0.000 1.168 154 A CA -0.193 51.945 52.037 0.168 0.000 0.813 154 A CB -0.171 18.575 19.000 -0.423 0.000 0.861 154 A HN 0.254 nan 8.150 nan 0.000 0.481 155 D N 1.125 121.851 120.400 0.544 0.000 2.493 155 D HA 0.126 4.758 4.640 -0.015 0.000 0.240 155 D C -0.054 176.451 176.300 0.342 0.000 1.142 155 D CA 1.034 55.349 54.000 0.526 0.000 0.872 155 D CB 0.168 41.162 40.800 0.324 0.000 1.173 155 D HN 0.252 nan 8.370 nan 0.000 0.467 156 D N 1.073 121.667 120.400 0.323 0.000 3.028 156 D HA -0.197 4.434 4.640 -0.015 0.000 0.207 156 D C -0.166 176.286 176.300 0.253 0.000 1.100 156 D CA 0.645 54.773 54.000 0.213 0.000 0.995 156 D CB -1.185 39.694 40.800 0.130 0.000 1.108 156 D HN 0.379 nan 8.370 nan 0.000 0.421 157 L N -0.147 121.314 121.223 0.396 0.000 2.332 157 L HA 0.584 4.915 4.340 -0.015 0.000 0.269 157 L C 0.765 177.878 176.870 0.404 0.000 1.016 157 L CA -0.332 54.767 54.840 0.431 0.000 0.809 157 L CB 1.954 44.370 42.059 0.594 0.000 1.280 157 L HN -0.229 nan 8.230 nan 0.000 0.447 158 T N -0.039 114.650 114.554 0.225 0.000 2.893 158 T HA 0.663 5.004 4.350 -0.015 0.000 0.291 158 T C -1.529 173.051 174.700 -0.200 0.000 1.028 158 T CA -0.440 61.611 62.100 -0.081 0.000 0.995 158 T CB 1.528 70.341 68.868 -0.092 0.000 1.051 158 T HN 0.638 nan 8.240 nan 0.000 0.470 159 W N 0.683 121.624 121.300 -0.599 0.000 3.248 159 W HA 0.668 5.321 4.660 -0.012 0.000 0.311 159 W C -1.267 174.820 176.519 -0.719 0.000 1.258 159 W CA -1.244 55.528 57.345 -0.954 0.000 1.191 159 W CB 0.100 28.479 29.460 -1.802 0.000 1.389 159 W HN 0.989 nan 8.180 nan 0.000 0.561 160 c N 0.823 119.193 118.600 -0.383 0.000 3.312 160 c HA 1.020 5.582 4.570 -0.015 0.000 0.332 160 c C 0.362 174.572 174.090 0.199 0.000 1.340 160 c CA 0.065 56.292 56.329 -0.170 0.000 1.265 160 c CB 1.458 43.835 42.510 -0.222 0.000 1.563 160 c HN 1.517 nan 8.230 nan 0.000 0.471 161 G N -0.120 108.898 108.800 0.364 0.000 3.122 161 G HA2 0.801 4.753 3.960 -0.015 0.000 0.180 161 G HA3 0.801 4.753 3.960 -0.015 0.000 0.180 161 G C -1.345 173.653 174.900 0.164 0.000 1.279 161 G CA -0.491 44.774 45.100 0.275 0.000 0.987 161 G HN 0.948 nan 8.290 nan 0.000 0.589 162 E N -1.032 119.237 120.200 0.116 0.000 2.340 162 E HA 0.310 4.651 4.350 -0.015 0.000 0.273 162 E C 0.347 177.002 176.600 0.090 0.000 0.891 162 E CA -0.710 55.744 56.400 0.091 0.000 0.757 162 E CB 2.332 32.038 29.700 0.009 0.000 1.231 162 E HN 0.439 nan 8.360 nan 0.000 0.439 163 F N 0.895 120.868 119.950 0.039 0.000 2.259 163 F HA -0.041 4.481 4.527 -0.009 0.000 0.298 163 F C 1.260 177.091 175.800 0.051 0.000 1.088 163 F CA 0.872 58.919 58.000 0.078 0.000 1.358 163 F CB 0.032 39.134 39.000 0.170 0.000 1.040 163 F HN 0.306 nan 8.300 nan 0.000 0.505 164 D N 0.252 120.196 120.400 -0.759 0.000 2.339 164 D HA 0.119 4.751 4.640 -0.015 0.000 0.217 164 D C 0.656 176.780 176.300 -0.294 0.000 1.050 164 D CA 0.825 54.385 54.000 -0.735 0.000 0.856 164 D CB -0.449 39.740 40.800 -1.018 0.000 0.922 164 D HN 0.476 nan 8.370 nan 0.000 0.518 165 T N -3.848 110.597 114.554 -0.182 0.000 2.762 165 T HA 0.414 4.755 4.350 -0.015 0.000 0.301 165 T C 0.198 174.859 174.700 -0.064 0.000 1.299 165 T CA -0.339 61.698 62.100 -0.105 0.000 1.005 165 T CB 1.316 70.131 68.868 -0.088 0.000 1.377 165 T HN -0.109 nan 8.240 nan 0.000 0.504 166 S N -0.818 114.855 115.700 -0.045 0.000 2.597 166 S HA 0.297 4.759 4.470 -0.015 0.000 0.224 166 S C 0.333 174.924 174.600 -0.015 0.000 0.955 166 S CA -0.653 57.521 58.200 -0.042 0.000 0.933 166 S CB -0.558 62.619 63.200 -0.037 0.000 0.788 166 S HN 0.651 nan 8.310 nan 0.000 0.488 167 K N 1.213 121.615 120.400 0.003 0.000 2.144 167 K HA 0.440 4.751 4.320 -0.015 0.000 0.270 167 K C -0.335 176.295 176.600 0.050 0.000 1.005 167 K CA -0.456 55.858 56.287 0.046 0.000 0.932 167 K CB 0.963 33.493 32.500 0.050 0.000 1.021 167 K HN 0.256 nan 8.250 nan 0.000 0.462 168 I N 2.147 122.753 120.570 0.060 0.000 2.519 168 I HA -0.021 4.141 4.170 -0.015 0.000 0.287 168 I C 0.489 176.506 176.117 -0.168 0.000 1.047 168 I CA -0.446 60.829 61.300 -0.042 0.000 1.381 168 I CB 0.696 38.586 38.000 -0.184 0.000 1.417 168 I HN 0.499 nan 8.210 nan 0.000 0.540 169 N N 5.596 124.221 118.700 -0.126 0.000 2.415 169 N HA 0.094 4.825 4.740 -0.015 0.000 0.246 169 N C -0.172 175.260 175.510 -0.130 0.000 1.078 169 N CA 0.187 53.209 53.050 -0.047 0.000 0.942 169 N CB 0.312 38.845 38.487 0.077 0.000 1.140 169 N HN 0.397 nan 8.380 nan 0.000 0.501 170 Y N 1.235 121.585 120.300 0.084 0.000 2.466 170 Y HA 0.166 4.707 4.550 -0.014 0.000 0.272 170 Y C 1.934 177.870 175.900 0.059 0.000 1.169 170 Y CA 0.023 58.164 58.100 0.069 0.000 1.285 170 Y CB 0.651 39.153 38.460 0.070 0.000 1.078 170 Y HN 0.534 nan 8.280 nan 0.000 0.523 171 Q N -0.151 119.756 119.800 0.180 0.000 2.226 171 Q HA 0.077 4.408 4.340 -0.015 0.000 0.199 171 Q C 0.384 176.452 176.000 0.114 0.000 0.945 171 Q CA 0.989 56.869 55.803 0.128 0.000 0.861 171 Q CB 0.574 29.365 28.738 0.088 0.000 0.953 171 Q HN 0.367 nan 8.270 nan 0.000 0.490 172 S N -1.639 114.145 115.700 0.139 0.000 2.567 172 S HA 0.553 5.014 4.470 -0.015 0.000 0.270 172 S C -1.026 173.732 174.600 0.263 0.000 1.152 172 S CA -1.019 57.289 58.200 0.180 0.000 0.835 172 S CB 1.721 65.038 63.200 0.196 0.000 1.115 172 S HN 0.170 nan 8.310 nan 0.000 0.459 173 c N 1.316 120.015 118.600 0.165 0.000 3.090 173 c HA 0.773 5.334 4.570 -0.015 0.000 0.305 173 c C -2.767 171.217 174.090 -0.177 0.000 1.292 173 c CA -1.327 54.957 56.329 -0.075 0.000 1.482 173 c CB 1.810 44.204 42.510 -0.194 0.000 1.897 173 c HN 0.765 nan 8.230 nan 0.000 0.469 174 P HA 0.081 nan 4.420 nan 0.000 0.268 174 P C -0.782 176.433 177.300 -0.142 0.000 1.204 174 P CA 0.379 63.223 63.100 -0.427 0.000 0.768 174 P CB 0.404 31.684 31.700 -0.700 0.000 0.842 175 D N 2.401 122.802 120.400 0.002 0.000 2.351 175 D HA -0.033 4.598 4.640 -0.015 0.000 0.251 175 D C 0.670 177.029 176.300 0.099 0.000 1.137 175 D CA -0.270 53.769 54.000 0.064 0.000 0.879 175 D CB 0.567 41.423 40.800 0.093 0.000 1.181 175 D HN 0.418 nan 8.370 nan 0.000 0.448 176 W N 5.566 126.828 121.300 -0.064 0.000 2.374 176 W HA -0.137 4.521 4.660 -0.003 0.000 0.288 176 W C 2.271 178.769 176.519 -0.034 0.000 1.218 176 W CA 0.868 58.178 57.345 -0.058 0.000 1.245 176 W CB 0.203 29.634 29.460 -0.048 0.000 1.126 176 W HN 0.503 nan 8.180 nan 0.000 0.545 177 R N 0.168 120.821 120.500 0.256 0.000 2.105 177 R HA 0.022 4.353 4.340 -0.015 0.000 0.214 177 R C 2.089 178.369 176.300 -0.033 0.000 1.091 177 R CA 1.028 57.161 56.100 0.055 0.000 1.007 177 R CB -0.247 30.206 30.300 0.255 0.000 0.912 177 R HN 0.045 nan 8.270 nan 0.000 0.450 178 K N -0.340 120.080 120.400 0.035 0.000 2.243 178 K HA -0.000 4.311 4.320 -0.015 0.000 0.201 178 K C 0.641 177.261 176.600 0.033 0.000 1.051 178 K CA 0.984 57.292 56.287 0.034 0.000 0.970 178 K CB 0.326 32.867 32.500 0.069 0.000 0.755 178 K HN 0.203 nan 8.250 nan 0.000 0.465 179 D N -0.722 119.692 120.400 0.023 0.000 3.154 179 D HA 0.071 4.702 4.640 -0.015 0.000 0.278 179 D C 0.541 176.811 176.300 -0.049 0.000 1.460 179 D CA 0.624 54.661 54.000 0.061 0.000 1.114 179 D CB 0.438 41.306 40.800 0.113 0.000 1.151 179 D HN 0.248 nan 8.370 nan 0.000 0.376 180 c N -0.177 118.336 118.600 -0.146 0.000 3.247 180 c HA 0.544 5.105 4.570 -0.015 0.000 0.375 180 c C 1.335 175.257 174.090 -0.279 0.000 1.102 180 c CA -0.334 55.868 56.329 -0.211 0.000 1.227 180 c CB 0.969 43.391 42.510 -0.146 0.000 1.586 180 c HN 0.293 nan 8.230 nan 0.000 0.544 181 S N 0.698 116.160 115.700 -0.396 0.000 2.470 181 S HA -0.010 4.451 4.470 -0.015 0.000 0.225 181 S C 0.501 175.070 174.600 -0.052 0.000 1.006 181 S CA 0.654 58.601 58.200 -0.422 0.000 0.934 181 S CB -0.479 62.275 63.200 -0.743 0.000 0.778 181 S HN 0.822 nan 8.310 nan 0.000 0.517 182 N N 3.956 122.618 118.700 -0.063 0.000 3.254 182 N HA 0.199 4.930 4.740 -0.015 0.000 0.308 182 N C -0.607 174.908 175.510 0.008 0.000 1.281 182 N CA -0.014 53.045 53.050 0.015 0.000 1.212 182 N CB -0.316 38.175 38.487 0.007 0.000 1.478 182 N HN 0.776 nan 8.380 nan 0.000 0.548 183 N N -1.423 117.276 118.700 -0.002 0.000 2.502 183 N HA 0.447 5.179 4.740 -0.015 0.000 0.280 183 N C -2.134 173.360 175.510 -0.026 0.000 1.223 183 N CA -1.552 51.447 53.050 -0.085 0.000 0.966 183 N CB 0.666 39.036 38.487 -0.195 0.000 1.203 183 N HN -0.230 nan 8.380 nan 0.000 0.565 184 P HA -0.105 nan 4.420 nan 0.000 0.216 184 P C 1.133 178.335 177.300 -0.162 0.000 1.153 184 P CA 0.820 63.928 63.100 0.014 0.000 0.848 184 P CB 0.182 31.755 31.700 -0.211 0.000 0.787 185 V N -0.569 118.962 119.914 -0.639 0.000 2.323 185 V HA -0.179 3.932 4.120 -0.015 0.000 0.244 185 V C 2.352 178.414 176.094 -0.053 0.000 1.041 185 V CA 2.205 64.060 62.300 -0.741 0.000 1.025 185 V CB -1.352 30.010 31.823 -0.768 0.000 0.656 185 V HN 0.127 nan 8.190 nan 0.000 0.451 186 S N 0.090 115.810 115.700 0.033 0.000 2.356 186 S HA -0.174 4.288 4.470 -0.015 0.000 0.223 186 S C 2.041 176.753 174.600 0.187 0.000 1.032 186 S CA 1.562 59.870 58.200 0.180 0.000 1.005 186 S CB -0.279 63.093 63.200 0.287 0.000 0.867 186 S HN 0.370 nan 8.310 nan 0.000 0.449 187 V N 1.613 121.631 119.914 0.172 0.000 2.332 187 V HA -0.190 3.921 4.120 -0.015 0.000 0.248 187 V C 1.865 177.976 176.094 0.028 0.000 1.055 187 V CA 1.929 64.334 62.300 0.174 0.000 1.038 187 V CB -0.831 31.159 31.823 0.278 0.000 0.651 187 V HN 0.516 nan 8.190 nan 0.000 0.450 188 F N -0.048 119.735 119.950 -0.278 0.000 2.069 188 F HA -0.236 4.281 4.527 -0.016 0.000 0.298 188 F C 2.081 177.594 175.800 -0.478 0.000 1.113 188 F CA 1.913 59.433 58.000 -0.799 0.000 1.214 188 F CB -0.455 38.136 39.000 -0.681 0.000 0.978 188 F HN 0.152 nan 8.300 nan 0.000 0.474 189 W N 1.001 122.317 121.300 0.027 0.000 2.358 189 W HA -0.136 4.515 4.660 -0.016 0.000 0.303 189 W C 2.686 179.095 176.519 -0.183 0.000 1.208 189 W CA 1.403 58.698 57.345 -0.084 0.000 1.274 189 W CB -0.477 29.015 29.460 0.053 0.000 1.138 189 W HN -0.045 nan 8.180 nan 0.000 0.515 190 K N -0.136 120.318 120.400 0.090 0.000 2.103 190 K HA -0.175 4.136 4.320 -0.015 0.000 0.207 190 K C 1.741 178.311 176.600 -0.050 0.000 1.048 190 K CA 1.965 58.272 56.287 0.032 0.000 0.930 190 K CB -0.343 32.194 32.500 0.061 0.000 0.716 190 K HN 0.031 nan 8.250 nan 0.000 0.444 191 T N 0.835 115.297 114.554 -0.153 0.000 2.770 191 T HA -0.099 4.242 4.350 -0.015 0.000 0.263 191 T C 1.852 176.414 174.700 -0.230 0.000 1.039 191 T CA 1.488 63.485 62.100 -0.172 0.000 1.142 191 T CB -0.155 68.579 68.868 -0.224 0.000 0.868 191 T HN 0.299 nan 8.240 nan 0.000 0.435 192 V N -0.034 119.618 119.914 -0.438 0.000 2.548 192 V HA -0.043 4.068 4.120 -0.015 0.000 0.249 192 V C 2.410 178.432 176.094 -0.120 0.000 1.055 192 V CA 1.677 63.745 62.300 -0.386 0.000 1.065 192 V CB -1.090 30.274 31.823 -0.765 0.000 0.681 192 V HN 0.293 nan 8.190 nan 0.000 0.462 193 S N 0.263 115.939 115.700 -0.039 0.000 2.368 193 S HA -0.185 4.277 4.470 -0.015 0.000 0.225 193 S C 2.100 176.759 174.600 0.097 0.000 1.030 193 S CA 2.105 60.352 58.200 0.078 0.000 0.999 193 S CB -0.513 62.722 63.200 0.059 0.000 0.844 193 S HN 0.746 nan 8.310 nan 0.000 0.459 194 R N 1.047 121.567 120.500 0.033 0.000 2.070 194 R HA -0.049 4.282 4.340 -0.015 0.000 0.233 194 R C 2.468 178.794 176.300 0.043 0.000 1.137 194 R CA 1.575 57.694 56.100 0.030 0.000 0.945 194 R CB -0.267 30.036 30.300 0.004 0.000 0.845 194 R HN 0.242 nan 8.270 nan 0.000 0.430 195 R N -0.612 119.907 120.500 0.032 0.000 2.091 195 R HA -0.188 4.143 4.340 -0.015 0.000 0.238 195 R C 2.138 178.501 176.300 0.104 0.000 1.136 195 R CA 1.905 58.031 56.100 0.042 0.000 0.959 195 R CB -0.426 29.883 30.300 0.013 0.000 0.856 195 R HN 0.274 nan 8.270 nan 0.000 0.437 196 F N 0.656 120.591 119.950 -0.025 0.000 2.113 196 F HA -0.034 4.484 4.527 -0.015 0.000 0.297 196 F C 2.096 177.902 175.800 0.010 0.000 1.103 196 F CA 1.366 59.366 58.000 0.001 0.000 1.248 196 F CB -0.567 38.448 39.000 0.026 0.000 0.999 196 F HN 0.101 nan 8.300 nan 0.000 0.475 197 A N -0.018 122.850 122.820 0.080 0.000 1.902 197 A HA -0.199 4.112 4.320 -0.015 0.000 0.217 197 A C 2.109 179.656 177.584 -0.063 0.000 1.181 197 A CA 1.803 53.823 52.037 -0.028 0.000 0.623 197 A CB -0.901 18.116 19.000 0.028 0.000 0.818 197 A HN 0.533 nan 8.150 nan 0.000 0.443 198 E N -0.441 119.742 120.200 -0.029 0.000 2.204 198 E HA -0.102 4.239 4.350 -0.015 0.000 0.195 198 E C 1.971 178.537 176.600 -0.056 0.000 0.990 198 E CA 0.873 57.253 56.400 -0.033 0.000 0.821 198 E CB -0.202 29.489 29.700 -0.014 0.000 0.750 198 E HN 0.637 nan 8.360 nan 0.000 0.477 199 A N 0.963 123.734 122.820 -0.083 0.000 2.178 199 A HA 0.324 4.636 4.320 -0.015 0.000 0.211 199 A C 1.168 178.672 177.584 -0.133 0.000 1.157 199 A CA 0.328 52.307 52.037 -0.096 0.000 0.780 199 A CB 0.087 19.035 19.000 -0.088 0.000 0.828 199 A HN 0.206 nan 8.150 nan 0.000 0.476 200 A N -0.559 122.156 122.820 -0.176 0.000 2.366 200 A HA 0.502 4.813 4.320 -0.015 0.000 0.249 200 A C 0.465 177.991 177.584 -0.097 0.000 1.084 200 A CA 0.324 52.258 52.037 -0.173 0.000 0.794 200 A CB -0.380 18.503 19.000 -0.196 0.000 1.034 200 A HN 1.498 nan 8.150 nan 0.000 0.491 201 c N -0.427 118.129 118.600 -0.074 0.000 3.332 201 c HA 0.806 5.367 4.570 -0.015 0.000 0.329 201 c C 0.037 174.108 174.090 -0.032 0.000 1.434 201 c CA 0.025 56.327 56.329 -0.045 0.000 1.314 201 c CB 0.541 43.031 42.510 -0.032 0.000 1.664 201 c HN 1.078 nan 8.230 nan 0.000 0.457 202 D N 0.265 120.651 120.400 -0.024 0.000 3.996 202 D HA -0.217 4.414 4.640 -0.015 0.000 0.140 202 D C -0.111 176.164 176.300 -0.042 0.000 0.829 202 D CA 1.799 55.789 54.000 -0.017 0.000 1.111 202 D CB -1.442 39.363 40.800 0.007 0.000 0.516 202 D HN 1.001 nan 8.370 nan 0.000 0.517 203 V N 1.370 121.256 119.914 -0.046 0.000 2.383 203 V HA 0.457 4.568 4.120 -0.015 0.000 0.275 203 V C 0.434 176.415 176.094 -0.188 0.000 1.036 203 V CA -0.598 61.616 62.300 -0.143 0.000 0.889 203 V CB 1.547 33.279 31.823 -0.151 0.000 0.985 203 V HN 0.301 nan 8.190 nan 0.000 0.459 204 V N 4.894 124.660 119.914 -0.246 0.000 2.483 204 V HA 0.457 4.568 4.120 -0.015 0.000 0.295 204 V C -0.444 175.413 176.094 -0.395 0.000 1.035 204 V CA -0.663 61.520 62.300 -0.196 0.000 0.896 204 V CB 1.570 33.330 31.823 -0.105 0.000 0.986 204 V HN 0.910 nan 8.190 nan 0.000 0.447 205 H N 1.713 120.627 119.070 -0.261 0.000 2.499 205 H HA 0.737 5.285 4.556 -0.015 0.000 0.340 205 H C -0.584 174.443 175.328 -0.502 0.000 1.148 205 H CA -0.451 55.263 56.048 -0.557 0.000 1.215 205 H CB 2.041 31.240 29.762 -0.938 0.000 1.529 205 H HN 0.476 nan 8.280 nan 0.000 0.510 206 V N 4.252 123.880 119.914 -0.477 0.000 2.638 206 V HA 0.378 4.489 4.120 -0.015 0.000 0.306 206 V C -0.888 174.961 176.094 -0.408 0.000 1.052 206 V CA -0.683 61.342 62.300 -0.458 0.000 0.885 206 V CB 1.320 32.727 31.823 -0.692 0.000 0.999 206 V HN 0.734 nan 8.190 nan 0.000 0.424 207 M N 7.127 126.578 119.600 -0.248 0.000 2.233 207 M HA 0.547 5.019 4.480 -0.015 0.000 0.355 207 M C -1.053 175.210 176.300 -0.062 0.000 1.191 207 M CA -0.175 55.074 55.300 -0.084 0.000 1.101 207 M CB 1.387 34.004 32.600 0.027 0.000 1.592 207 M HN 0.461 nan 8.290 nan 0.000 0.461 208 L N 1.476 122.682 121.223 -0.029 0.000 2.370 208 L HA 0.428 4.759 4.340 -0.015 0.000 0.266 208 L C -0.542 176.330 176.870 0.003 0.000 1.002 208 L CA -0.965 53.870 54.840 -0.009 0.000 0.818 208 L CB 2.100 44.167 42.059 0.013 0.000 1.325 208 L HN 0.522 nan 8.230 nan 0.000 0.418 209 D N 1.309 121.715 120.400 0.010 0.000 2.365 209 D HA 0.186 4.817 4.640 -0.015 0.000 0.237 209 D C 0.938 177.218 176.300 -0.034 0.000 1.190 209 D CA -0.055 53.938 54.000 -0.010 0.000 0.867 209 D CB 1.736 42.535 40.800 -0.002 0.000 1.050 209 D HN 0.646 nan 8.370 nan 0.000 0.491 210 G N 1.973 110.726 108.800 -0.079 0.000 2.920 210 G HA2 -0.097 3.855 3.960 -0.015 0.000 0.208 210 G HA3 -0.097 3.855 3.960 -0.015 0.000 0.208 210 G C 1.032 175.852 174.900 -0.133 0.000 1.159 210 G CA 0.392 45.404 45.100 -0.145 0.000 0.784 210 G HN 0.475 nan 8.290 nan 0.000 0.535 211 S N -0.324 115.331 115.700 -0.075 0.000 2.572 211 S HA 0.369 4.831 4.470 -0.015 0.000 0.228 211 S C 0.720 175.304 174.600 -0.027 0.000 0.963 211 S CA -0.632 57.541 58.200 -0.045 0.000 0.939 211 S CB 0.509 63.696 63.200 -0.022 0.000 0.804 211 S HN 0.022 nan 8.310 nan 0.000 0.480 212 R N 2.157 122.641 120.500 -0.027 0.000 2.459 212 R HA 0.369 4.701 4.340 -0.015 0.000 0.281 212 R C 1.130 177.422 176.300 -0.014 0.000 1.050 212 R CA 0.065 56.155 56.100 -0.016 0.000 1.055 212 R CB 0.897 31.190 30.300 -0.012 0.000 1.045 212 R HN 0.451 nan 8.270 nan 0.000 0.495 213 S N 0.486 116.180 115.700 -0.009 0.000 2.607 213 S HA 0.068 4.529 4.470 -0.015 0.000 0.224 213 S C 0.527 175.126 174.600 -0.002 0.000 0.969 213 S CA 0.455 58.652 58.200 -0.005 0.000 0.927 213 S CB 0.163 63.361 63.200 -0.003 0.000 0.772 213 S HN 0.425 nan 8.310 nan 0.000 0.533 214 K N 0.785 121.182 120.400 -0.006 0.000 2.895 214 K HA 0.417 4.728 4.320 -0.015 0.000 0.191 214 K C 0.106 176.710 176.600 0.006 0.000 1.117 214 K CA -0.109 56.174 56.287 -0.007 0.000 0.988 214 K CB 0.477 32.955 32.500 -0.037 0.000 1.181 214 K HN 0.189 nan 8.250 nan 0.000 0.598 215 I N 0.774 121.369 120.570 0.043 0.000 2.179 215 I HA -0.183 3.979 4.170 -0.015 0.000 0.242 215 I C 0.925 177.130 176.117 0.148 0.000 1.088 215 I CA 1.366 62.706 61.300 0.068 0.000 1.357 215 I CB -0.048 37.990 38.000 0.063 0.000 1.051 215 I HN 0.294 nan 8.210 nan 0.000 0.409 216 F N 2.198 122.168 119.950 0.033 0.000 2.408 216 F HA 0.387 4.906 4.527 -0.014 0.000 0.344 216 F C -0.406 175.419 175.800 0.042 0.000 1.112 216 F CA -1.079 56.961 58.000 0.066 0.000 1.096 216 F CB 0.645 39.686 39.000 0.068 0.000 1.129 216 F HN -0.111 nan 8.300 nan 0.000 0.486 217 D N 5.176 125.094 120.400 -0.804 0.000 2.629 217 D HA 0.229 4.861 4.640 -0.015 0.000 0.250 217 D C -0.020 175.753 176.300 -0.880 0.000 1.126 217 D CA -0.454 53.175 54.000 -0.618 0.000 0.852 217 D CB 1.871 42.494 40.800 -0.295 0.000 1.335 217 D HN 0.674 nan 8.370 nan 0.000 0.518 218 K N 1.781 121.788 120.400 -0.655 0.000 2.486 218 K HA -0.001 4.310 4.320 -0.015 0.000 0.194 218 K C 0.051 176.506 176.600 -0.241 0.000 1.033 218 K CA 0.453 56.465 56.287 -0.459 0.000 1.004 218 K CB 0.462 32.862 32.500 -0.167 0.000 0.798 218 K HN 0.343 nan 8.250 nan 0.000 0.495 219 D N 0.062 120.321 120.400 -0.235 0.000 2.360 219 D HA -0.026 4.605 4.640 -0.015 0.000 0.210 219 D C 0.455 176.614 176.300 -0.236 0.000 1.047 219 D CA 0.204 54.095 54.000 -0.181 0.000 0.854 219 D CB 0.355 41.060 40.800 -0.158 0.000 0.936 219 D HN 0.092 nan 8.370 nan 0.000 0.514 220 S N -1.171 114.393 115.700 -0.226 0.000 2.624 220 S HA 0.138 4.600 4.470 -0.015 0.000 0.263 220 S C 1.510 176.004 174.600 -0.177 0.000 1.287 220 S CA -0.408 57.671 58.200 -0.201 0.000 0.990 220 S CB 1.297 64.420 63.200 -0.129 0.000 0.950 220 S HN -0.037 nan 8.310 nan 0.000 0.561 221 T N 0.919 115.356 114.554 -0.196 0.000 2.699 221 T HA -0.127 4.214 4.350 -0.015 0.000 0.268 221 T C 1.236 175.878 174.700 -0.095 0.000 1.036 221 T CA 1.901 63.909 62.100 -0.154 0.000 1.147 221 T CB -0.662 68.087 68.868 -0.198 0.000 0.862 221 T HN 0.610 nan 8.240 nan 0.000 0.446 222 F N 2.079 121.898 119.950 -0.218 0.000 2.102 222 F HA 0.032 4.551 4.527 -0.014 0.000 0.298 222 F C 2.385 178.181 175.800 -0.006 0.000 1.105 222 F CA 1.428 59.352 58.000 -0.127 0.000 1.239 222 F CB -0.896 38.028 39.000 -0.128 0.000 0.991 222 F HN 0.158 nan 8.300 nan 0.000 0.474 223 G N -1.320 107.352 108.800 -0.214 0.000 2.464 223 G HA2 -0.141 3.811 3.960 -0.015 0.000 0.217 223 G HA3 -0.141 3.811 3.960 -0.015 0.000 0.217 223 G C 1.595 176.441 174.900 -0.090 0.000 1.138 223 G CA 0.877 45.839 45.100 -0.230 0.000 0.793 223 G HN 0.531 nan 8.290 nan 0.000 0.539 224 S N -1.129 114.531 115.700 -0.068 0.000 2.497 224 S HA 0.210 4.671 4.470 -0.015 0.000 0.218 224 S C 1.733 176.385 174.600 0.085 0.000 1.023 224 S CA 0.833 59.055 58.200 0.036 0.000 0.913 224 S CB 0.548 63.733 63.200 -0.025 0.000 0.800 224 S HN 0.047 nan 8.310 nan 0.000 0.505 225 V N 0.945 120.869 119.914 0.017 0.000 3.058 225 V HA 0.242 4.353 4.120 -0.015 0.000 0.233 225 V C 2.259 178.348 176.094 -0.008 0.000 1.255 225 V CA 0.608 62.925 62.300 0.027 0.000 1.267 225 V CB -0.115 31.713 31.823 0.010 0.000 1.049 225 V HN 0.313 nan 8.190 nan 0.000 0.486 226 E N 0.496 120.642 120.200 -0.090 0.000 2.046 226 E HA -0.127 4.215 4.350 -0.015 0.000 0.190 226 E C 2.218 178.691 176.600 -0.211 0.000 0.982 226 E CA 1.318 57.667 56.400 -0.085 0.000 0.800 226 E CB -0.073 29.644 29.700 0.028 0.000 0.756 226 E HN 0.329 nan 8.360 nan 0.000 0.449 227 V N 1.621 121.231 119.914 -0.506 0.000 2.392 227 V HA -0.242 3.870 4.120 -0.015 0.000 0.249 227 V C 1.825 177.664 176.094 -0.425 0.000 1.059 227 V CA 1.715 63.664 62.300 -0.586 0.000 1.051 227 V CB -0.547 30.739 31.823 -0.895 0.000 0.658 227 V HN 0.375 nan 8.190 nan 0.000 0.455 228 H N -0.759 118.222 119.070 -0.148 0.000 2.539 228 H HA 0.122 4.670 4.556 -0.013 0.000 0.267 228 H C 1.189 176.476 175.328 -0.069 0.000 0.982 228 H CA 0.669 56.660 56.048 -0.095 0.000 1.146 228 H CB -0.009 29.706 29.762 -0.077 0.000 1.382 228 H HN 0.507 nan 8.280 nan 0.000 0.577 229 N N 0.096 118.799 118.700 0.005 0.000 2.184 229 N HA 0.128 4.860 4.740 -0.015 0.000 0.206 229 N C -0.250 175.244 175.510 -0.026 0.000 1.151 229 N CA -0.102 52.947 53.050 -0.000 0.000 0.878 229 N CB 0.911 39.403 38.487 0.008 0.000 1.014 229 N HN 0.070 nan 8.380 nan 0.000 0.512 230 L N 1.661 122.854 121.223 -0.050 0.000 2.418 230 L HA 0.138 4.469 4.340 -0.015 0.000 0.274 230 L C 0.150 176.996 176.870 -0.041 0.000 1.135 230 L CA 0.204 55.014 54.840 -0.050 0.000 0.870 230 L CB 0.533 42.557 42.059 -0.059 0.000 1.154 230 L HN 0.093 nan 8.230 nan 0.000 0.462 231 Q N 5.966 125.745 119.800 -0.036 0.000 2.331 231 Q HA 0.202 4.533 4.340 -0.015 0.000 0.257 231 Q C -1.454 174.530 176.000 -0.027 0.000 0.957 231 Q CA -1.853 53.934 55.803 -0.027 0.000 0.923 231 Q CB 1.768 30.491 28.738 -0.025 0.000 1.212 231 Q HN 0.389 nan 8.270 nan 0.000 0.443 232 P HA -0.193 nan 4.420 nan 0.000 0.223 232 P C -0.021 177.268 177.300 -0.018 0.000 1.144 232 P CA 1.197 64.285 63.100 -0.021 0.000 0.783 232 P CB 0.466 32.155 31.700 -0.017 0.000 0.771 233 E N 0.104 120.294 120.200 -0.017 0.000 2.347 233 E HA -0.072 4.269 4.350 -0.015 0.000 0.196 233 E C 1.813 178.403 176.600 -0.016 0.000 1.008 233 E CA 0.980 57.371 56.400 -0.014 0.000 0.852 233 E CB -0.374 29.319 29.700 -0.012 0.000 0.783 233 E HN 0.386 nan 8.360 nan 0.000 0.505 234 K N -0.259 120.128 120.400 -0.021 0.000 2.367 234 K HA 0.219 4.530 4.320 -0.015 0.000 0.198 234 K C -0.077 176.507 176.600 -0.027 0.000 1.132 234 K CA 0.150 56.423 56.287 -0.024 0.000 0.941 234 K CB 1.092 33.573 32.500 -0.032 0.000 1.052 234 K HN -0.103 nan 8.250 nan 0.000 0.507 235 V N 4.026 123.921 119.914 -0.031 0.000 2.370 235 V HA 0.060 4.171 4.120 -0.015 0.000 0.279 235 V C 0.912 176.988 176.094 -0.030 0.000 1.029 235 V CA -0.354 61.924 62.300 -0.037 0.000 0.870 235 V CB 1.509 33.306 31.823 -0.044 0.000 0.984 235 V HN 0.254 nan 8.190 nan 0.000 0.451 236 Q N 2.592 122.373 119.800 -0.031 0.000 2.297 236 Q HA 0.150 4.481 4.340 -0.015 0.000 0.203 236 Q C 0.161 176.142 176.000 -0.031 0.000 0.931 236 Q CA 0.628 56.416 55.803 -0.025 0.000 0.885 236 Q CB 0.432 29.159 28.738 -0.019 0.000 0.991 236 Q HN 0.650 nan 8.270 nan 0.000 0.498 237 T N 1.509 116.031 114.554 -0.053 0.000 2.993 237 T HA 0.473 4.814 4.350 -0.015 0.000 0.312 237 T C -1.619 173.017 174.700 -0.107 0.000 1.115 237 T CA -0.654 61.403 62.100 -0.072 0.000 1.027 237 T CB 2.004 70.813 68.868 -0.099 0.000 1.116 237 T HN 0.104 nan 8.240 nan 0.000 0.464 238 L N 2.920 124.103 121.223 -0.066 0.000 2.287 238 L HA 0.678 5.009 4.340 -0.015 0.000 0.287 238 L C -0.229 176.520 176.870 -0.203 0.000 1.022 238 L CA -0.261 54.532 54.840 -0.077 0.000 0.814 238 L CB 1.105 43.224 42.059 0.099 0.000 1.217 238 L HN 0.726 nan 8.230 nan 0.000 0.420 239 E N 4.403 124.389 120.200 -0.357 0.000 2.165 239 E HA 0.718 5.059 4.350 -0.015 0.000 0.266 239 E C -1.292 175.080 176.600 -0.380 0.000 0.889 239 E CA -0.808 55.349 56.400 -0.405 0.000 0.756 239 E CB 1.506 31.014 29.700 -0.320 0.000 1.131 239 E HN 0.830 nan 8.360 nan 0.000 0.411 240 A N 4.612 127.237 122.820 -0.325 0.000 2.301 240 A HA 0.483 4.795 4.320 -0.015 0.000 0.312 240 A C -1.396 176.206 177.584 0.030 0.000 1.182 240 A CA -0.622 51.312 52.037 -0.172 0.000 0.826 240 A CB 0.486 19.498 19.000 0.020 0.000 1.134 240 A HN 0.612 nan 8.150 nan 0.000 0.501 241 W N 2.543 123.761 121.300 -0.136 0.000 2.318 241 W HA 0.491 5.143 4.660 -0.014 0.000 0.315 241 W C -0.922 175.491 176.519 -0.177 0.000 1.033 241 W CA -1.126 56.104 57.345 -0.192 0.000 1.275 241 W CB 1.158 30.455 29.460 -0.272 0.000 1.250 241 W HN 0.334 nan 8.180 nan 0.000 0.421 242 V N 6.382 126.324 119.914 0.046 0.000 2.364 242 V HA 0.264 4.375 4.120 -0.015 0.000 0.272 242 V C 0.356 176.415 176.094 -0.058 0.000 1.036 242 V CA -0.718 61.570 62.300 -0.020 0.000 0.880 242 V CB 0.893 32.689 31.823 -0.045 0.000 0.991 242 V HN 0.141 nan 8.190 nan 0.000 0.460 243 I N 4.923 125.461 120.570 -0.052 0.000 2.337 243 I HA 0.287 4.448 4.170 -0.015 0.000 0.291 243 I C 0.617 176.714 176.117 -0.033 0.000 1.046 243 I CA -0.252 61.025 61.300 -0.039 0.000 1.324 243 I CB 0.080 38.068 38.000 -0.019 0.000 1.409 243 I HN 0.599 nan 8.210 nan 0.000 0.494 244 H N 3.837 122.838 119.070 -0.116 0.000 2.757 244 H HA 0.447 4.995 4.556 -0.014 0.000 0.370 244 H C 1.071 176.394 175.328 -0.009 0.000 1.172 244 H CA 0.520 56.535 56.048 -0.055 0.000 1.426 244 H CB 0.763 30.502 29.762 -0.037 0.000 1.438 244 H HN 0.802 nan 8.280 nan 0.000 0.612 245 G N 0.058 108.921 108.800 0.105 0.000 5.540 245 G HA2 0.299 4.250 3.960 -0.015 0.000 0.197 245 G HA3 0.299 4.250 3.960 -0.015 0.000 0.197 245 G C -0.110 174.826 174.900 0.061 0.000 0.747 245 G CA 0.091 45.235 45.100 0.072 0.000 0.706 245 G HN 0.859 nan 8.290 nan 0.000 0.292 246 G N 0.343 109.200 108.800 0.094 0.000 2.461 246 G HA2 0.542 4.493 3.960 -0.015 0.000 0.323 246 G HA3 0.542 4.493 3.960 -0.015 0.000 0.323 246 G C 0.006 174.959 174.900 0.088 0.000 1.229 246 G CA -0.859 44.287 45.100 0.077 0.000 0.941 246 G HN 0.198 nan 8.290 nan 0.000 0.477 247 R N 1.389 121.925 120.500 0.060 0.000 2.839 247 R HA -0.074 4.257 4.340 -0.015 0.000 0.261 247 R C 0.757 177.095 176.300 0.063 0.000 0.824 247 R CA 0.890 57.021 56.100 0.052 0.000 1.091 247 R CB -0.619 29.704 30.300 0.038 0.000 0.908 247 R HN 0.989 nan 8.270 nan 0.000 0.408 248 E N 0.434 120.666 120.200 0.054 0.000 7.174 248 E HA -0.245 4.096 4.350 -0.015 0.000 0.185 248 E C -0.808 175.821 176.600 0.049 0.000 1.447 248 E CA 1.496 57.919 56.400 0.039 0.000 2.477 248 E CB -0.519 29.198 29.700 0.028 0.000 1.696 248 E HN 0.745 nan 8.360 nan 0.000 0.481 249 D N -0.424 119.982 120.400 0.010 0.000 2.278 249 D HA 0.382 5.014 4.640 -0.015 0.000 0.234 249 D C 0.105 176.434 176.300 0.048 0.000 1.344 249 D CA 0.677 54.660 54.000 -0.027 0.000 0.892 249 D CB 0.313 41.065 40.800 -0.081 0.000 1.204 249 D HN 0.442 nan 8.370 nan 0.000 0.489 250 S N -1.888 113.837 115.700 0.042 0.000 2.727 250 S HA 0.502 4.963 4.470 -0.015 0.000 0.278 250 S C -0.904 173.840 174.600 0.241 0.000 1.186 250 S CA -1.015 57.314 58.200 0.215 0.000 0.836 250 S CB 0.947 64.450 63.200 0.504 0.000 1.186 250 S HN 0.500 nan 8.310 nan 0.000 0.499 251 R N 1.324 122.007 120.500 0.305 0.000 2.649 251 R HA 0.377 4.708 4.340 -0.015 0.000 0.270 251 R C -0.502 176.012 176.300 0.357 0.000 1.105 251 R CA -0.487 55.763 56.100 0.250 0.000 1.193 251 R CB 0.232 30.630 30.300 0.163 0.000 1.120 251 R HN 0.424 nan 8.270 nan 0.000 0.561 252 D N 1.031 121.567 120.400 0.226 0.000 2.441 252 D HA 0.074 4.705 4.640 -0.015 0.000 0.221 252 D C 0.333 176.716 176.300 0.139 0.000 1.156 252 D CA 0.010 54.136 54.000 0.210 0.000 0.896 252 D CB 0.425 41.314 40.800 0.149 0.000 1.028 252 D HN 0.426 nan 8.370 nan 0.000 0.509 253 L N 2.353 123.647 121.223 0.119 0.000 2.492 253 L HA -0.016 4.315 4.340 -0.015 0.000 0.223 253 L C 2.144 179.040 176.870 0.043 0.000 1.132 253 L CA 0.038 54.890 54.840 0.019 0.000 0.850 253 L CB 0.002 41.975 42.059 -0.142 0.000 0.966 253 L HN 0.482 nan 8.230 nan 0.000 0.454 254 c N -0.007 118.634 118.600 0.068 0.000 2.430 254 c HA -0.098 4.463 4.570 -0.015 0.000 0.288 254 c C 2.297 176.446 174.090 0.099 0.000 1.448 254 c CA 0.392 56.777 56.329 0.093 0.000 1.784 254 c CB -0.768 41.790 42.510 0.081 0.000 1.776 254 c HN 0.531 nan 8.230 nan 0.000 0.547 255 Q N 0.504 120.351 119.800 0.079 0.000 2.280 255 Q HA 0.125 4.456 4.340 -0.015 0.000 0.201 255 Q C 0.471 176.504 176.000 0.055 0.000 0.890 255 Q CA 0.240 56.084 55.803 0.068 0.000 0.947 255 Q CB -0.404 28.372 28.738 0.063 0.000 1.081 255 Q HN 0.723 nan 8.270 nan 0.000 0.502 256 D N 1.249 121.682 120.400 0.054 0.000 2.399 256 D HA -0.001 4.630 4.640 -0.015 0.000 0.241 256 D C -1.702 174.623 176.300 0.043 0.000 1.133 256 D CA -1.597 52.429 54.000 0.043 0.000 0.890 256 D CB 1.974 42.797 40.800 0.038 0.000 1.201 256 D HN -0.141 nan 8.370 nan 0.000 0.432 257 P HA -0.158 nan 4.420 nan 0.000 0.216 257 P C 1.404 178.733 177.300 0.048 0.000 1.153 257 P CA 2.233 65.354 63.100 0.035 0.000 0.858 257 P CB -0.153 31.567 31.700 0.033 0.000 0.789 258 T N -3.460 111.140 114.554 0.078 0.000 2.915 258 T HA -0.073 4.268 4.350 -0.015 0.000 0.269 258 T C 1.747 176.532 174.700 0.142 0.000 1.071 258 T CA 0.841 63.033 62.100 0.154 0.000 1.132 258 T CB -0.902 68.073 68.868 0.179 0.000 0.878 258 T HN -0.111 nan 8.240 nan 0.000 0.479 259 I N 1.221 121.836 120.570 0.074 0.000 2.353 259 I HA 0.010 4.171 4.170 -0.015 0.000 0.248 259 I C 2.485 178.527 176.117 -0.126 0.000 1.119 259 I CA 0.987 62.290 61.300 0.005 0.000 1.417 259 I CB -0.833 37.225 38.000 0.097 0.000 1.078 259 I HN 0.234 nan 8.210 nan 0.000 0.421 260 K N 0.887 121.253 120.400 -0.057 0.000 2.209 260 K HA -0.211 4.100 4.320 -0.015 0.000 0.204 260 K C 1.863 178.370 176.600 -0.156 0.000 1.048 260 K CA 1.030 57.260 56.287 -0.095 0.000 0.940 260 K CB -0.253 32.229 32.500 -0.029 0.000 0.729 260 K HN 0.507 nan 8.250 nan 0.000 0.451 261 E N 0.936 121.070 120.200 -0.111 0.000 2.046 261 E HA -0.169 4.172 4.350 -0.015 0.000 0.190 261 E C 2.030 178.438 176.600 -0.320 0.000 0.982 261 E CA 0.535 56.870 56.400 -0.107 0.000 0.800 261 E CB -0.029 29.708 29.700 0.061 0.000 0.756 261 E HN 0.071 nan 8.360 nan 0.000 0.449 262 L N 2.015 122.893 121.223 -0.574 0.000 2.012 262 L HA -0.208 4.124 4.340 -0.015 0.000 0.210 262 L C 2.270 178.591 176.870 -0.915 0.000 1.073 262 L CA 2.379 56.580 54.840 -1.064 0.000 0.748 262 L CB -0.763 40.575 42.059 -1.200 0.000 0.891 262 L HN 0.270 nan 8.230 nan 0.000 0.431 263 E N -1.262 118.332 120.200 -1.010 0.000 2.077 263 E HA -0.245 4.096 4.350 -0.015 0.000 0.193 263 E C 2.251 178.572 176.600 -0.465 0.000 0.989 263 E CA 1.243 57.016 56.400 -1.045 0.000 0.800 263 E CB -0.196 29.060 29.700 -0.740 0.000 0.746 263 E HN 0.600 nan 8.360 nan 0.000 0.452 264 S N 0.251 115.758 115.700 -0.322 0.000 2.359 264 S HA -0.201 4.260 4.470 -0.015 0.000 0.223 264 S C 1.992 176.483 174.600 -0.181 0.000 1.039 264 S CA 1.620 59.706 58.200 -0.190 0.000 1.042 264 S CB -0.382 62.742 63.200 -0.127 0.000 0.915 264 S HN 0.367 nan 8.310 nan 0.000 0.439 265 I N 1.841 122.273 120.570 -0.230 0.000 2.208 265 I HA -0.204 3.957 4.170 -0.015 0.000 0.245 265 I C 2.328 178.323 176.117 -0.203 0.000 1.097 265 I CA 1.821 63.003 61.300 -0.195 0.000 1.363 265 I CB -0.496 37.353 38.000 -0.251 0.000 1.051 265 I HN 0.516 nan 8.210 nan 0.000 0.413 266 I N -2.188 118.223 120.570 -0.264 0.000 2.584 266 I HA -0.092 4.070 4.170 -0.015 0.000 0.255 266 I C 2.475 178.536 176.117 -0.093 0.000 1.145 266 I CA 0.994 62.194 61.300 -0.168 0.000 1.462 266 I CB -0.367 37.563 38.000 -0.116 0.000 1.102 266 I HN -0.040 nan 8.210 nan 0.000 0.433 267 S N 1.892 117.534 115.700 -0.096 0.000 2.372 267 S HA -0.213 4.249 4.470 -0.015 0.000 0.227 267 S C 1.906 176.480 174.600 -0.044 0.000 1.044 267 S CA 2.083 60.254 58.200 -0.048 0.000 1.050 267 S CB -0.404 62.766 63.200 -0.051 0.000 0.901 267 S HN 0.541 nan 8.310 nan 0.000 0.447 268 K N 0.666 121.031 120.400 -0.058 0.000 2.288 268 K HA 0.071 4.382 4.320 -0.015 0.000 0.201 268 K C 1.821 178.403 176.600 -0.030 0.000 1.048 268 K CA 0.558 56.822 56.287 -0.037 0.000 0.956 268 K CB -0.065 32.416 32.500 -0.033 0.000 0.746 268 K HN 0.239 nan 8.250 nan 0.000 0.461 269 R N 0.917 121.393 120.500 -0.041 0.000 2.328 269 R HA 0.030 4.361 4.340 -0.015 0.000 0.200 269 R C 0.031 176.316 176.300 -0.025 0.000 0.983 269 R CA 0.139 56.220 56.100 -0.032 0.000 1.062 269 R CB -0.514 29.756 30.300 -0.049 0.000 0.956 269 R HN 0.356 nan 8.270 nan 0.000 0.479 270 N N 0.494 119.181 118.700 -0.022 0.000 2.780 270 N HA -0.177 4.555 4.740 -0.015 0.000 0.248 270 N C -1.090 174.412 175.510 -0.013 0.000 1.102 270 N CA 0.009 53.050 53.050 -0.014 0.000 0.697 270 N CB -0.486 37.994 38.487 -0.012 0.000 1.028 270 N HN 0.178 nan 8.380 nan 0.000 0.554 271 I N 1.262 121.824 120.570 -0.012 0.000 2.545 271 I HA 0.207 4.368 4.170 -0.015 0.000 0.292 271 I C 0.269 176.398 176.117 0.020 0.000 1.040 271 I CA -0.680 60.617 61.300 -0.005 0.000 1.068 271 I CB 1.911 39.903 38.000 -0.014 0.000 1.251 271 I HN 0.069 nan 8.210 nan 0.000 0.424 272 Q N 3.867 123.680 119.800 0.021 0.000 2.327 272 Q HA 0.336 4.667 4.340 -0.015 0.000 0.254 272 Q C -1.235 174.818 176.000 0.090 0.000 0.952 272 Q CA -0.117 55.711 55.803 0.042 0.000 0.884 272 Q CB 1.584 30.327 28.738 0.008 0.000 1.224 272 Q HN 0.394 nan 8.270 nan 0.000 0.422 273 F N 1.066 120.984 119.950 -0.054 0.000 2.495 273 F HA 0.494 5.013 4.527 -0.014 0.000 0.327 273 F C -0.571 175.205 175.800 -0.041 0.000 1.103 273 F CA -0.495 57.468 58.000 -0.061 0.000 0.949 273 F CB 1.791 40.749 39.000 -0.071 0.000 1.142 273 F HN 0.410 nan 8.300 nan 0.000 0.457 274 S N 5.244 120.403 115.700 -0.900 0.000 2.548 274 S HA 0.768 5.229 4.470 -0.015 0.000 0.286 274 S C -1.583 172.463 174.600 -0.922 0.000 1.098 274 S CA -0.478 57.337 58.200 -0.642 0.000 0.930 274 S CB 1.240 64.256 63.200 -0.307 0.000 1.070 274 S HN 0.967 nan 8.310 nan 0.000 0.480 275 c N 4.271 122.580 118.600 -0.484 0.000 2.698 275 c HA 0.784 5.346 4.570 -0.015 0.000 0.309 275 c C -1.711 172.332 174.090 -0.077 0.000 1.186 275 c CA -0.513 55.646 56.329 -0.283 0.000 1.474 275 c CB 0.984 43.404 42.510 -0.150 0.000 2.020 275 c HN 0.956 nan 8.230 nan 0.000 0.474 276 K N 4.350 124.750 120.400 0.001 0.000 2.427 276 K HA 0.390 4.701 4.320 -0.015 0.000 0.252 276 K C -1.046 175.502 176.600 -0.086 0.000 0.931 276 K CA -0.543 55.726 56.287 -0.029 0.000 0.793 276 K CB 1.752 34.224 32.500 -0.047 0.000 1.211 276 K HN 0.687 nan 8.250 nan 0.000 0.426 277 N N 2.635 121.237 118.700 -0.162 0.000 2.514 277 N HA 0.270 5.001 4.740 -0.015 0.000 0.277 277 N C -0.433 174.791 175.510 -0.477 0.000 1.126 277 N CA 0.004 52.846 53.050 -0.347 0.000 0.978 277 N CB 1.179 39.239 38.487 -0.712 0.000 1.106 277 N HN 0.406 nan 8.380 nan 0.000 0.461 278 I N 3.318 123.641 120.570 -0.412 0.000 2.371 278 I HA 0.108 4.269 4.170 -0.015 0.000 0.282 278 I C 0.324 176.234 176.117 -0.345 0.000 1.031 278 I CA -0.504 60.548 61.300 -0.413 0.000 1.180 278 I CB 0.562 38.258 38.000 -0.506 0.000 1.336 278 I HN 0.511 nan 8.210 nan 0.000 0.467 279 Y N 4.705 124.869 120.300 -0.226 0.000 2.263 279 Y HA 0.074 4.615 4.550 -0.014 0.000 0.292 279 Y C 0.995 176.834 175.900 -0.101 0.000 1.130 279 Y CA 0.837 58.739 58.100 -0.330 0.000 1.179 279 Y CB 0.128 38.380 38.460 -0.345 0.000 0.998 279 Y HN 0.346 nan 8.280 nan 0.000 0.532 280 R N 0.165 120.714 120.500 0.082 0.000 2.547 280 R HA 0.206 4.538 4.340 -0.015 0.000 0.280 280 R C -2.353 174.017 176.300 0.117 0.000 1.630 280 R CA -1.542 54.614 56.100 0.092 0.000 1.470 280 R CB 0.836 31.186 30.300 0.083 0.000 1.178 280 R HN -0.011 nan 8.270 nan 0.000 0.591 281 P HA -0.263 nan 4.420 nan 0.000 0.217 281 P C 0.665 178.085 177.300 0.200 0.000 1.151 281 P CA 1.485 64.695 63.100 0.184 0.000 0.849 281 P CB 0.250 32.026 31.700 0.127 0.000 0.787 282 D N 0.018 120.491 120.400 0.122 0.000 2.097 282 D HA -0.182 4.449 4.640 -0.015 0.000 0.197 282 D C 1.897 178.241 176.300 0.075 0.000 0.984 282 D CA 1.193 55.243 54.000 0.084 0.000 0.826 282 D CB -0.795 40.039 40.800 0.058 0.000 0.973 282 D HN 0.199 nan 8.370 nan 0.000 0.460 283 K N -0.316 120.136 120.400 0.086 0.000 2.057 283 K HA -0.153 4.159 4.320 -0.015 0.000 0.207 283 K C 2.203 178.859 176.600 0.094 0.000 1.049 283 K CA 0.664 56.993 56.287 0.071 0.000 0.931 283 K CB -0.352 32.188 32.500 0.067 0.000 0.714 283 K HN 0.025 nan 8.250 nan 0.000 0.440 284 F N 1.935 121.880 119.950 -0.009 0.000 2.065 284 F HA -0.257 4.262 4.527 -0.015 0.000 0.298 284 F C 1.751 177.557 175.800 0.010 0.000 1.112 284 F CA 1.503 59.490 58.000 -0.021 0.000 1.212 284 F CB -0.572 38.405 39.000 -0.038 0.000 0.975 284 F HN 0.008 nan 8.300 nan 0.000 0.476 285 L N -0.161 120.970 121.223 -0.154 0.000 2.046 285 L HA -0.236 4.096 4.340 -0.015 0.000 0.208 285 L C 2.574 179.328 176.870 -0.193 0.000 1.077 285 L CA 1.402 56.096 54.840 -0.244 0.000 0.747 285 L CB -0.582 41.444 42.059 -0.054 0.000 0.896 285 L HN 0.256 nan 8.230 nan 0.000 0.432 286 Q N -1.143 118.596 119.800 -0.101 0.000 2.167 286 Q HA -0.171 4.160 4.340 -0.015 0.000 0.202 286 Q C 2.352 178.291 176.000 -0.101 0.000 0.970 286 Q CA 1.348 57.101 55.803 -0.082 0.000 0.855 286 Q CB -0.580 28.134 28.738 -0.040 0.000 0.911 286 Q HN 0.580 nan 8.270 nan 0.000 0.438 287 c N -0.228 118.308 118.600 -0.108 0.000 2.425 287 c HA -0.065 4.496 4.570 -0.015 0.000 0.277 287 c C 2.787 176.778 174.090 -0.166 0.000 1.280 287 c CA 0.425 56.691 56.329 -0.105 0.000 1.744 287 c CB -0.851 41.623 42.510 -0.059 0.000 1.989 287 c HN 0.242 nan 8.230 nan 0.000 0.491 288 V N 0.903 120.644 119.914 -0.289 0.000 2.515 288 V HA -0.180 3.932 4.120 -0.015 0.000 0.250 288 V C 2.220 178.170 176.094 -0.241 0.000 1.058 288 V CA 1.761 63.867 62.300 -0.325 0.000 1.064 288 V CB -0.506 31.004 31.823 -0.521 0.000 0.675 288 V HN 0.616 nan 8.190 nan 0.000 0.461 289 K N 0.059 120.340 120.400 -0.197 0.000 2.361 289 K HA 0.072 4.384 4.320 -0.015 0.000 0.196 289 K C 0.217 176.753 176.600 -0.106 0.000 1.039 289 K CA 0.385 56.585 56.287 -0.146 0.000 1.001 289 K CB 0.078 32.506 32.500 -0.120 0.000 0.795 289 K HN 0.341 nan 8.250 nan 0.000 0.495 290 N N 0.959 119.602 118.700 -0.096 0.000 2.886 290 N HA 0.147 4.878 4.740 -0.015 0.000 0.285 290 N C -2.378 173.095 175.510 -0.062 0.000 1.706 290 N CA -1.836 51.174 53.050 -0.068 0.000 0.904 290 N CB 1.242 39.697 38.487 -0.053 0.000 1.224 290 N HN -0.146 nan 8.380 nan 0.000 0.488 291 P HA -0.142 nan 4.420 nan 0.000 0.217 291 P C 0.729 178.007 177.300 -0.037 0.000 1.151 291 P CA 1.405 64.470 63.100 -0.057 0.000 0.849 291 P CB 0.562 32.231 31.700 -0.052 0.000 0.787 292 E N -1.902 118.279 120.200 -0.031 0.000 2.630 292 E HA 0.066 4.407 4.350 -0.015 0.000 0.218 292 E C 0.111 176.699 176.600 -0.020 0.000 0.977 292 E CA -0.032 56.355 56.400 -0.021 0.000 1.038 292 E CB 0.160 29.849 29.700 -0.018 0.000 1.051 292 E HN 0.161 nan 8.360 nan 0.000 0.487 293 D N -0.650 119.735 120.400 -0.025 0.000 2.577 293 D HA 0.090 4.722 4.640 -0.015 0.000 0.248 293 D C -0.305 175.983 176.300 -0.021 0.000 1.181 293 D CA -0.136 53.851 54.000 -0.023 0.000 1.083 293 D CB -0.273 40.510 40.800 -0.027 0.000 1.198 293 D HN -0.031 nan 8.370 nan 0.000 0.626 294 S N 0.496 116.184 115.700 -0.020 0.000 3.636 294 S HA -0.164 4.297 4.470 -0.015 0.000 0.142 294 S C 0.146 174.738 174.600 -0.013 0.000 0.328 294 S CA 0.179 58.370 58.200 -0.016 0.000 1.415 294 S CB -2.071 61.119 63.200 -0.017 0.000 1.171 294 S HN 0.512 nan 8.310 nan 0.000 0.260 295 S N 0.121 115.815 115.700 -0.011 0.000 4.454 295 S HA -0.146 4.315 4.470 -0.015 0.000 0.400 295 S C 0.858 175.455 174.600 -0.006 0.000 0.563 295 S CA 0.113 58.308 58.200 -0.009 0.000 1.318 295 S CB -1.887 61.309 63.200 -0.008 0.000 1.958 295 S HN 0.765 nan 8.310 nan 0.000 0.349 296 c N 0.000 118.597 118.600 -0.005 0.000 2.653 296 c HA 0.000 4.561 4.570 -0.015 0.000 0.325 296 c CA 0.000 56.330 56.329 0.002 0.000 1.963 296 c CB 0.000 42.511 42.510 0.002 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568