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 2fx8_1_K DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKRPGSSVTV ScKASGGSFS TYALSWVRQA PGRGLEWMGG DATA SEQUENCE VPLLTITNYA PRFQGRITIT ADRSTSTAYL ELRPEDTAVY YcAREGTTGF DATA SEQUENCE AHWGQGTLVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.923 176.000 -0.128 0.000 1.003 1 Q CA 0.000 55.770 55.803 -0.054 0.000 1.022 1 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 2 V N 2.540 122.294 119.914 -0.266 0.000 2.407 2 V HA 0.481 4.601 4.120 -0.000 0.000 0.278 2 V C -0.350 175.629 176.094 -0.191 0.000 1.037 2 V CA -0.454 61.626 62.300 -0.367 0.000 0.900 2 V CB 1.443 32.735 31.823 -0.885 0.000 0.983 2 V HN 0.641 nan 8.190 nan 0.000 0.459 3 Q N 4.804 124.541 119.800 -0.104 0.000 2.333 3 Q HA 0.613 4.953 4.340 -0.000 0.000 0.268 3 Q C -1.314 174.667 176.000 -0.031 0.000 1.007 3 Q CA -0.485 55.297 55.803 -0.034 0.000 0.810 3 Q CB 2.555 31.282 28.738 -0.018 0.000 1.264 3 Q HN 0.638 nan 8.270 nan 0.000 0.452 4 L N 2.962 124.184 121.223 -0.002 0.000 2.287 4 L HA 0.577 4.917 4.340 -0.000 0.000 0.287 4 L C -0.692 176.183 176.870 0.009 0.000 1.022 4 L CA -0.968 53.864 54.840 -0.012 0.000 0.814 4 L CB 1.475 43.518 42.059 -0.026 0.000 1.217 4 L HN 0.289 nan 8.230 nan 0.000 0.420 5 V N 3.621 123.533 119.914 -0.004 0.000 2.378 5 V HA 0.333 4.453 4.120 -0.000 0.000 0.288 5 V C -0.098 176.003 176.094 0.012 0.000 1.016 5 V CA -0.621 61.684 62.300 0.009 0.000 0.840 5 V CB 1.654 33.476 31.823 -0.001 0.000 0.994 5 V HN 0.764 nan 8.190 nan 0.000 0.431 6 Q N 1.901 121.723 119.800 0.037 0.000 2.193 6 Q HA 0.561 4.901 4.340 -0.000 0.000 0.246 6 Q C 0.287 176.314 176.000 0.044 0.000 0.959 6 Q CA -0.594 55.248 55.803 0.066 0.000 0.904 6 Q CB 1.777 30.581 28.738 0.111 0.000 1.238 6 Q HN 0.858 nan 8.270 nan 0.000 0.469 7 S N -0.207 115.521 115.700 0.047 0.000 2.600 7 S HA 0.408 4.878 4.470 -0.000 0.000 0.265 7 S C 0.566 175.173 174.600 0.012 0.000 1.325 7 S CA -0.621 57.593 58.200 0.023 0.000 1.002 7 S CB 0.513 63.725 63.200 0.021 0.000 0.921 7 S HN 0.724 nan 8.310 nan 0.000 0.554 8 G N -0.093 108.707 108.800 -0.001 0.000 2.699 8 G HA2 0.452 4.412 3.960 -0.000 0.000 0.246 8 G HA3 0.452 4.412 3.960 -0.000 0.000 0.246 8 G C 0.340 175.229 174.900 -0.018 0.000 1.219 8 G CA -0.371 44.723 45.100 -0.011 0.000 0.866 8 G HN 1.218 nan 8.290 nan 0.000 0.572 9 A N -0.097 122.709 122.820 -0.024 0.000 2.492 9 A HA 0.469 4.789 4.320 -0.000 0.000 0.236 9 A C 0.446 178.012 177.584 -0.030 0.000 1.078 9 A CA 0.312 52.332 52.037 -0.028 0.000 0.773 9 A CB 0.230 19.207 19.000 -0.038 0.000 1.023 9 A HN 0.612 nan 8.150 nan 0.000 0.504 10 E N -0.074 120.109 120.200 -0.028 0.000 2.343 10 E HA 0.530 4.880 4.350 -0.000 0.000 0.270 10 E C -1.648 174.953 176.600 0.001 0.000 0.895 10 E CA -0.679 55.707 56.400 -0.025 0.000 0.767 10 E CB 2.183 31.851 29.700 -0.053 0.000 1.248 10 E HN 0.299 nan 8.360 nan 0.000 0.440 11 V N 3.002 122.931 119.914 0.026 0.000 2.380 11 V HA 0.322 4.442 4.120 -0.000 0.000 0.286 11 V C -0.311 175.835 176.094 0.087 0.000 1.015 11 V CA -0.784 61.568 62.300 0.087 0.000 0.834 11 V CB 1.330 33.229 31.823 0.127 0.000 1.009 11 V HN 0.396 nan 8.190 nan 0.000 0.428 12 K N 3.656 124.107 120.400 0.087 0.000 2.281 12 K HA 0.688 5.008 4.320 -0.000 0.000 0.242 12 K C -0.458 176.183 176.600 0.067 0.000 0.971 12 K CA -0.847 55.472 56.287 0.053 0.000 0.834 12 K CB 2.727 35.234 32.500 0.011 0.000 1.181 12 K HN 0.506 nan 8.250 nan 0.000 0.435 13 R N 1.175 121.697 120.500 0.036 0.000 2.540 13 R HA 0.361 4.701 4.340 -0.000 0.000 0.287 13 R C -2.301 174.008 176.300 0.015 0.000 0.980 13 R CA -1.956 54.158 56.100 0.023 0.000 0.966 13 R CB 0.620 30.924 30.300 0.006 0.000 1.106 13 R HN 0.244 nan 8.270 nan 0.000 0.480 14 P HA -0.109 nan 4.420 nan 0.000 0.261 14 P C 0.559 177.861 177.300 0.002 0.000 1.173 14 P CA 1.351 64.457 63.100 0.010 0.000 0.760 14 P CB 0.500 32.203 31.700 0.004 0.000 0.783 15 G N 1.702 110.504 108.800 0.002 0.000 2.268 15 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.240 15 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.240 15 G C 0.577 175.470 174.900 -0.012 0.000 1.010 15 G CA 0.356 45.453 45.100 -0.004 0.000 0.618 15 G HN 0.782 nan 8.290 nan 0.000 0.516 16 S N -0.275 115.418 115.700 -0.012 0.000 2.640 16 S HA 0.782 5.252 4.470 -0.000 0.000 0.262 16 S C 0.285 174.863 174.600 -0.036 0.000 1.232 16 S CA 0.675 58.861 58.200 -0.022 0.000 0.988 16 S CB 1.732 64.921 63.200 -0.017 0.000 1.034 16 S HN 0.969 nan 8.310 nan 0.000 0.569 17 S N -0.818 114.852 115.700 -0.051 0.000 2.568 17 S HA 0.762 5.232 4.470 -0.000 0.000 0.293 17 S C -1.113 173.429 174.600 -0.096 0.000 1.089 17 S CA -0.680 57.474 58.200 -0.078 0.000 0.945 17 S CB 1.658 64.811 63.200 -0.079 0.000 1.077 17 S HN 0.849 nan 8.310 nan 0.000 0.485 18 V N 1.499 121.328 119.914 -0.142 0.000 2.962 18 V HA 0.816 4.936 4.120 -0.000 0.000 0.313 18 V C -1.251 174.719 176.094 -0.205 0.000 1.099 18 V CA -0.150 62.050 62.300 -0.167 0.000 0.971 18 V CB 2.456 34.151 31.823 -0.212 0.000 1.028 18 V HN 0.915 nan 8.190 nan 0.000 0.430 19 T N 4.319 118.767 114.554 -0.177 0.000 2.937 19 T HA 0.570 4.920 4.350 -0.000 0.000 0.297 19 T C -1.019 173.591 174.700 -0.151 0.000 0.991 19 T CA -0.277 61.724 62.100 -0.167 0.000 0.990 19 T CB 1.394 70.211 68.868 -0.086 0.000 0.991 19 T HN 0.557 nan 8.240 nan 0.000 0.440 20 V N 3.556 123.320 119.914 -0.250 0.000 2.513 20 V HA 0.732 4.852 4.120 -0.000 0.000 0.299 20 V C 0.298 176.331 176.094 -0.102 0.000 1.035 20 V CA -0.818 61.363 62.300 -0.199 0.000 0.889 20 V CB 1.901 33.525 31.823 -0.331 0.000 0.988 20 V HN 1.022 nan 8.190 nan 0.000 0.440 21 S N 2.678 118.395 115.700 0.028 0.000 2.578 21 S HA 0.686 5.156 4.470 -0.000 0.000 0.301 21 S C -0.651 174.015 174.600 0.109 0.000 1.091 21 S CA -0.729 57.451 58.200 -0.033 0.000 1.032 21 S CB 1.751 64.885 63.200 -0.111 0.000 1.064 21 S HN 0.913 nan 8.310 nan 0.000 0.508 22 c N 2.688 121.306 118.600 0.030 0.000 2.442 22 c HA 0.648 5.218 4.570 -0.000 0.000 0.335 22 c C -0.623 173.424 174.090 -0.073 0.000 1.134 22 c CA -0.534 55.809 56.329 0.024 0.000 1.344 22 c CB -0.091 42.413 42.510 -0.009 0.000 1.956 22 c HN 1.085 nan 8.230 nan 0.000 0.438 23 K N 4.497 124.852 120.400 -0.076 0.000 2.213 23 K HA 0.751 5.071 4.320 -0.000 0.000 0.270 23 K C -0.177 176.381 176.600 -0.070 0.000 1.002 23 K CA -0.115 56.109 56.287 -0.104 0.000 0.868 23 K CB 1.302 33.744 32.500 -0.097 0.000 1.093 23 K HN 0.841 nan 8.250 nan 0.000 0.454 24 A N 2.503 125.282 122.820 -0.069 0.000 2.312 24 A HA 0.529 4.849 4.320 -0.000 0.000 0.326 24 A C -0.888 176.667 177.584 -0.049 0.000 1.172 24 A CA -0.632 51.391 52.037 -0.023 0.000 0.821 24 A CB 0.910 19.968 19.000 0.096 0.000 1.166 24 A HN 0.736 nan 8.150 nan 0.000 0.493 25 S N 0.481 116.153 115.700 -0.047 0.000 2.737 25 S HA 0.657 5.127 4.470 -0.000 0.000 0.269 25 S C -0.252 174.315 174.600 -0.054 0.000 1.150 25 S CA -0.044 58.128 58.200 -0.046 0.000 1.077 25 S CB 0.567 63.741 63.200 -0.043 0.000 1.075 25 S HN 2.515 nan 8.310 nan 0.000 0.476 26 G N 0.829 109.601 108.800 -0.048 0.000 2.327 26 G HA2 0.499 4.459 3.960 -0.000 0.000 0.234 26 G HA3 0.499 4.459 3.960 -0.000 0.000 0.234 26 G C 0.261 175.112 174.900 -0.082 0.000 1.884 26 G CA -0.042 45.019 45.100 -0.065 0.000 1.132 26 G HN 2.307 nan 8.290 nan 0.000 0.633 27 G N 0.237 109.018 108.800 -0.031 0.000 3.363 27 G HA2 0.487 4.447 3.960 -0.000 0.000 0.685 27 G HA3 0.487 4.447 3.960 -0.000 0.000 0.685 27 G C 0.405 175.345 174.900 0.068 0.000 1.199 27 G CA 0.185 45.273 45.100 -0.020 0.000 0.946 27 G HN 2.273 nan 8.290 nan 0.000 0.558 28 S N 1.698 117.485 115.700 0.146 0.000 3.332 28 S HA -0.052 4.418 4.470 -0.000 0.000 0.395 28 S C 1.142 175.935 174.600 0.323 0.000 1.180 28 S CA 0.772 59.107 58.200 0.226 0.000 0.985 28 S CB 0.363 63.693 63.200 0.218 0.000 0.694 28 S HN 1.631 nan 8.310 nan 0.000 0.502 29 F N 4.007 124.018 119.950 0.102 0.000 2.074 29 F HA -0.066 4.461 4.527 -0.000 0.000 0.293 29 F C 2.580 178.436 175.800 0.094 0.000 1.116 29 F CA 1.849 59.903 58.000 0.090 0.000 1.212 29 F CB -1.070 37.956 39.000 0.044 0.000 0.998 29 F HN 0.764 nan 8.300 nan 0.000 0.471 30 S N -0.857 114.885 115.700 0.070 0.000 2.392 30 S HA -0.262 4.208 4.470 -0.000 0.000 0.232 30 S C 1.691 176.182 174.600 -0.182 0.000 1.041 30 S CA 1.739 59.884 58.200 -0.093 0.000 1.026 30 S CB -1.825 61.401 63.200 0.044 0.000 0.845 30 S HN 0.593 nan 8.310 nan 0.000 0.465 31 T N -2.193 112.237 114.554 -0.205 0.000 3.223 31 T HA 0.405 4.755 4.350 -0.000 0.000 0.259 31 T C -0.500 173.777 174.700 -0.705 0.000 1.015 31 T CA -0.668 61.189 62.100 -0.405 0.000 0.908 31 T CB -0.572 68.029 68.868 -0.445 0.000 1.054 31 T HN 0.373 nan 8.240 nan 0.000 0.567 32 Y N 1.127 121.358 120.300 -0.114 0.000 2.425 32 Y HA 0.653 5.203 4.550 -0.000 0.000 0.344 32 Y C 0.286 176.115 175.900 -0.118 0.000 0.969 32 Y CA -1.845 56.205 58.100 -0.083 0.000 1.052 32 Y CB 1.583 40.012 38.460 -0.051 0.000 1.215 32 Y HN 0.239 nan 8.280 nan 0.000 0.451 33 A N 4.332 127.199 122.820 0.078 0.000 2.454 33 A HA 0.409 4.729 4.320 -0.000 0.000 0.260 33 A C -0.860 176.729 177.584 0.010 0.000 1.106 33 A CA -0.203 51.857 52.037 0.038 0.000 0.780 33 A CB 0.036 19.091 19.000 0.092 0.000 1.044 33 A HN 0.618 nan 8.150 nan 0.000 0.498 34 L N 3.402 124.585 121.223 -0.067 0.000 2.298 34 L HA 0.563 4.903 4.340 -0.000 0.000 0.284 34 L C -0.243 176.509 176.870 -0.195 0.000 1.013 34 L CA 0.257 54.990 54.840 -0.179 0.000 0.824 34 L CB 1.092 43.042 42.059 -0.182 0.000 1.221 34 L HN 0.692 nan 8.230 nan 0.000 0.418 35 S N 3.876 119.340 115.700 -0.393 0.000 2.704 35 S HA 0.630 5.100 4.470 -0.000 0.000 0.305 35 S C -1.445 172.778 174.600 -0.628 0.000 1.107 35 S CA -0.358 57.649 58.200 -0.322 0.000 0.993 35 S CB 1.401 64.480 63.200 -0.203 0.000 1.110 35 S HN 0.585 nan 8.310 nan 0.000 0.534 36 W N 0.990 122.117 121.300 -0.289 0.000 2.600 36 W HA 0.646 5.306 4.660 -0.000 0.000 0.325 36 W C -1.147 175.254 176.519 -0.196 0.000 1.034 36 W CA -0.486 56.732 57.345 -0.210 0.000 1.226 36 W CB 1.289 30.656 29.460 -0.156 0.000 1.379 36 W HN 0.271 nan 8.180 nan 0.000 0.466 37 V N 4.281 124.288 119.914 0.156 0.000 2.735 37 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 37 V C -0.132 176.127 176.094 0.275 0.000 1.061 37 V CA -1.286 61.151 62.300 0.229 0.000 0.913 37 V CB 1.829 33.852 31.823 0.333 0.000 1.005 37 V HN 0.586 nan 8.190 nan 0.000 0.428 38 R N 2.902 123.475 120.500 0.122 0.000 2.892 38 R HA 0.848 5.188 4.340 -0.000 0.000 0.265 38 R C -1.052 175.278 176.300 0.049 0.000 1.025 38 R CA -0.904 55.145 56.100 -0.084 0.000 0.982 38 R CB 2.197 32.133 30.300 -0.607 0.000 1.185 38 R HN 0.657 nan 8.270 nan 0.000 0.484 39 Q N 1.695 121.499 119.800 0.007 0.000 2.374 39 Q HA 0.425 4.765 4.340 -0.000 0.000 0.250 39 Q C -1.561 174.460 176.000 0.034 0.000 0.918 39 Q CA -0.513 55.339 55.803 0.083 0.000 0.778 39 Q CB 2.085 30.943 28.738 0.200 0.000 1.328 39 Q HN 0.874 nan 8.270 nan 0.000 0.445 40 A N 4.648 127.488 122.820 0.034 0.000 2.425 40 A HA 0.499 4.819 4.320 -0.000 0.000 0.242 40 A C -2.286 175.338 177.584 0.066 0.000 1.077 40 A CA -1.016 51.050 52.037 0.047 0.000 0.781 40 A CB -0.180 18.858 19.000 0.063 0.000 1.020 40 A HN 0.599 nan 8.150 nan 0.000 0.494 41 P HA 0.167 nan 4.420 nan 0.000 0.260 41 P C 1.112 178.457 177.300 0.075 0.000 1.172 41 P CA 2.038 65.184 63.100 0.077 0.000 0.760 41 P CB 0.405 32.160 31.700 0.092 0.000 0.773 42 G N 2.343 111.184 108.800 0.068 0.000 2.284 42 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.261 42 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.261 42 G C 0.580 175.515 174.900 0.058 0.000 0.997 42 G CA -0.104 45.033 45.100 0.062 0.000 0.621 42 G HN 0.504 nan 8.290 nan 0.000 0.534 43 R N 0.862 121.399 120.500 0.063 0.000 2.541 43 R HA 0.587 4.927 4.340 -0.000 0.000 0.254 43 R C 1.195 177.533 176.300 0.065 0.000 1.130 43 R CA 0.160 56.297 56.100 0.062 0.000 1.152 43 R CB -0.132 30.209 30.300 0.067 0.000 1.222 43 R HN 0.330 nan 8.270 nan 0.000 0.579 44 G N -0.022 108.819 108.800 0.068 0.000 2.535 44 G HA2 0.390 4.350 3.960 -0.000 0.000 0.282 44 G HA3 0.390 4.350 3.960 -0.000 0.000 0.282 44 G C -0.269 174.690 174.900 0.098 0.000 1.350 44 G CA -0.772 44.371 45.100 0.072 0.000 1.039 44 G HN 0.279 nan 8.290 nan 0.000 0.509 45 L N 0.041 121.330 121.223 0.110 0.000 2.349 45 L HA 0.385 4.725 4.340 -0.000 0.000 0.275 45 L C 0.345 177.342 176.870 0.212 0.000 1.115 45 L CA -0.043 54.896 54.840 0.165 0.000 0.820 45 L CB 1.124 43.288 42.059 0.175 0.000 1.135 45 L HN 0.538 nan 8.230 nan 0.000 0.445 46 E N 2.768 123.118 120.200 0.249 0.000 2.241 46 E HA 0.130 4.480 4.350 -0.000 0.000 0.263 46 E C -1.641 175.187 176.600 0.380 0.000 0.882 46 E CA -0.781 55.800 56.400 0.302 0.000 0.769 46 E CB 1.329 31.191 29.700 0.270 0.000 1.185 46 E HN 0.494 nan 8.360 nan 0.000 0.415 47 W N 6.652 128.109 121.300 0.262 0.000 2.304 47 W HA 0.175 4.835 4.660 -0.000 0.000 0.313 47 W C 0.205 176.918 176.519 0.323 0.000 1.323 47 W CA 0.043 57.552 57.345 0.273 0.000 1.223 47 W CB 0.697 30.326 29.460 0.283 0.000 1.237 47 W HN 0.709 nan 8.180 nan 0.000 0.535 48 M N 4.709 124.057 119.600 -0.420 0.000 2.615 48 M HA 0.371 4.851 4.480 -0.000 0.000 0.262 48 M C 0.986 176.825 176.300 -0.767 0.000 1.198 48 M CA 0.956 56.012 55.300 -0.408 0.000 1.165 48 M CB 0.271 32.535 32.600 -0.559 0.000 1.310 48 M HN 0.548 nan 8.290 nan 0.000 0.494 49 G N -0.806 107.152 108.800 -1.404 0.000 2.337 49 G HA2 0.462 4.422 3.960 -0.000 0.000 0.298 49 G HA3 0.462 4.422 3.960 -0.000 0.000 0.298 49 G C -1.578 173.145 174.900 -0.296 0.000 1.335 49 G CA -0.447 44.084 45.100 -0.950 0.000 0.875 49 G HN 0.362 nan 8.290 nan 0.000 0.579 50 G N -2.117 106.749 108.800 0.111 0.000 2.645 50 G HA2 0.922 4.882 3.960 -0.000 0.000 0.292 50 G HA3 0.922 4.882 3.960 -0.000 0.000 0.292 50 G C -1.292 173.694 174.900 0.143 0.000 1.415 50 G CA 0.447 45.670 45.100 0.204 0.000 0.785 50 G HN 1.868 nan 8.290 nan 0.000 0.483 51 V N -0.737 119.241 119.914 0.107 0.000 3.427 51 V HA 0.832 4.952 4.120 -0.000 0.000 0.311 51 V C -2.323 173.763 176.094 -0.015 0.000 1.473 51 V CA -1.097 61.235 62.300 0.053 0.000 0.978 51 V CB 1.956 33.842 31.823 0.105 0.000 1.101 51 V HN 0.574 nan 8.190 nan 0.000 0.481 52 P HA 0.259 nan 4.420 nan 0.000 0.333 52 P C 1.130 178.398 177.300 -0.053 0.000 0.996 52 P CA 0.218 63.217 63.100 -0.169 0.000 1.466 52 P CB 0.452 31.836 31.700 -0.527 0.000 1.075 53 L N -0.130 121.048 121.223 -0.075 0.000 2.034 53 L HA -0.133 4.207 4.340 -0.000 0.000 0.217 53 L C 1.110 177.975 176.870 -0.008 0.000 1.077 53 L CA 2.289 57.109 54.840 -0.032 0.000 0.769 53 L CB -0.977 41.048 42.059 -0.058 0.000 0.890 53 L HN -0.080 nan 8.230 nan 0.000 0.435 54 L N -1.093 120.122 121.223 -0.014 0.000 3.366 54 L HA 0.186 4.526 4.340 -0.000 0.000 0.304 54 L C 0.191 177.065 176.870 0.006 0.000 1.292 54 L CA 0.063 54.903 54.840 -0.000 0.000 1.012 54 L CB 0.060 42.114 42.059 -0.008 0.000 1.414 54 L HN 0.130 nan 8.230 nan 0.000 0.603 55 T N 0.806 115.367 114.554 0.012 0.000 3.708 55 T HA -0.220 4.130 4.350 -0.000 0.000 0.375 55 T C 0.341 175.043 174.700 0.004 0.000 0.763 55 T CA 0.718 62.833 62.100 0.026 0.000 1.915 55 T CB -1.796 67.102 68.868 0.051 0.000 1.783 55 T HN 0.236 nan 8.240 nan 0.000 0.734 56 I N 2.501 123.062 120.570 -0.015 0.000 2.363 56 I HA 0.209 4.379 4.170 -0.000 0.000 0.292 56 I C 1.424 177.509 176.117 -0.052 0.000 1.075 56 I CA -0.420 60.861 61.300 -0.030 0.000 1.333 56 I CB 0.650 38.634 38.000 -0.028 0.000 1.415 56 I HN 0.347 nan 8.210 nan 0.000 0.502 57 T N 2.462 116.950 114.554 -0.111 0.000 2.912 57 T HA 0.375 4.725 4.350 -0.000 0.000 0.280 57 T C -0.299 174.217 174.700 -0.307 0.000 0.989 57 T CA -0.915 61.031 62.100 -0.257 0.000 0.995 57 T CB 1.917 70.501 68.868 -0.473 0.000 1.077 57 T HN 0.683 nan 8.240 nan 0.000 0.531 58 N N 0.278 118.730 118.700 -0.413 0.000 2.578 58 N HA 0.314 5.054 4.740 -0.000 0.000 0.282 58 N C -2.133 173.305 175.510 -0.119 0.000 1.119 58 N CA -0.586 52.386 53.050 -0.130 0.000 0.948 58 N CB 1.290 39.900 38.487 0.205 0.000 1.546 58 N HN 0.572 nan 8.380 nan 0.000 0.525 59 Y N 1.043 121.440 120.300 0.161 0.000 2.446 59 Y HA 0.620 5.170 4.550 -0.000 0.000 0.345 59 Y C 0.414 176.418 175.900 0.174 0.000 0.984 59 Y CA -1.028 57.109 58.100 0.062 0.000 1.058 59 Y CB 1.691 40.191 38.460 0.067 0.000 1.220 59 Y HN 0.518 nan 8.280 nan 0.000 0.455 60 A N 3.809 126.821 122.820 0.320 0.000 2.425 60 A HA 0.362 4.682 4.320 -0.000 0.000 0.249 60 A C -1.750 175.983 177.584 0.249 0.000 1.084 60 A CA -1.179 51.091 52.037 0.390 0.000 0.781 60 A CB 0.071 19.326 19.000 0.425 0.000 1.019 60 A HN 0.645 nan 8.150 nan 0.000 0.490 61 P HA -0.219 nan 4.420 nan 0.000 0.216 61 P C 1.642 178.930 177.300 -0.020 0.000 1.153 61 P CA 1.596 64.747 63.100 0.085 0.000 0.858 61 P CB 0.073 31.814 31.700 0.068 0.000 0.789 62 R N -0.895 119.515 120.500 -0.150 0.000 2.139 62 R HA -0.145 4.195 4.340 -0.000 0.000 0.243 62 R C 1.285 177.240 176.300 -0.574 0.000 1.145 62 R CA 1.772 57.612 56.100 -0.434 0.000 0.976 62 R CB -0.954 28.918 30.300 -0.714 0.000 0.866 62 R HN 0.165 nan 8.270 nan 0.000 0.449 63 F N 0.162 120.127 119.950 0.024 0.000 2.720 63 F HA 0.306 4.833 4.527 0.000 0.000 0.301 63 F C 0.368 176.131 175.800 -0.062 0.000 1.103 63 F CA -0.475 57.507 58.000 -0.030 0.000 1.291 63 F CB -0.130 38.830 39.000 -0.066 0.000 1.086 63 F HN -0.092 nan 8.300 nan 0.000 0.592 64 Q N 0.670 120.537 119.800 0.112 0.000 2.310 64 Q HA 0.248 4.588 4.340 -0.000 0.000 0.315 64 Q C 1.398 177.418 176.000 0.033 0.000 1.081 64 Q CA 1.223 57.077 55.803 0.084 0.000 0.981 64 Q CB 0.138 28.951 28.738 0.126 0.000 1.184 64 Q HN 0.594 nan 8.270 nan 0.000 0.389 65 G N 2.473 111.274 108.800 0.003 0.000 2.176 65 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.253 65 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.253 65 G C 0.691 175.573 174.900 -0.030 0.000 0.979 65 G CA 0.518 45.615 45.100 -0.004 0.000 0.641 65 G HN 0.632 nan 8.290 nan 0.000 0.530 66 R N -0.742 119.728 120.500 -0.050 0.000 2.541 66 R HA 0.604 4.944 4.340 -0.000 0.000 0.332 66 R C 0.294 176.519 176.300 -0.125 0.000 0.951 66 R CA -0.036 56.034 56.100 -0.050 0.000 1.136 66 R CB 0.388 30.701 30.300 0.021 0.000 1.449 66 R HN 0.448 nan 8.270 nan 0.000 0.531 67 I N 0.360 120.780 120.570 -0.250 0.000 2.689 67 I HA 0.455 4.625 4.170 -0.000 0.000 0.299 67 I C -1.474 174.289 176.117 -0.591 0.000 1.059 67 I CA -0.612 60.434 61.300 -0.423 0.000 1.055 67 I CB 2.689 40.385 38.000 -0.507 0.000 1.243 67 I HN -0.057 nan 8.210 nan 0.000 0.425 68 T N 7.406 121.711 114.554 -0.416 0.000 3.143 68 T HA 0.515 4.865 4.350 -0.000 0.000 0.312 68 T C -0.682 173.974 174.700 -0.074 0.000 0.986 68 T CA -0.255 61.720 62.100 -0.209 0.000 1.024 68 T CB 1.008 69.816 68.868 -0.101 0.000 1.030 68 T HN 0.283 nan 8.240 nan 0.000 0.448 69 I N 3.802 124.477 120.570 0.174 0.000 2.362 69 I HA 0.551 4.721 4.170 -0.000 0.000 0.289 69 I C 0.531 176.783 176.117 0.226 0.000 0.994 69 I CA -0.612 60.807 61.300 0.199 0.000 1.158 69 I CB 1.827 40.033 38.000 0.345 0.000 1.315 69 I HN 0.682 nan 8.210 nan 0.000 0.451 70 T N 2.488 117.179 114.554 0.229 0.000 2.901 70 T HA 0.898 5.248 4.350 -0.000 0.000 0.293 70 T C -0.780 174.130 174.700 0.351 0.000 1.084 70 T CA -0.947 61.295 62.100 0.238 0.000 1.008 70 T CB 2.314 71.283 68.868 0.168 0.000 1.170 70 T HN 0.674 nan 8.240 nan 0.000 0.509 71 A N 1.334 124.351 122.820 0.329 0.000 2.408 71 A HA 0.626 4.946 4.320 -0.000 0.000 0.295 71 A C -1.233 176.605 177.584 0.423 0.000 1.040 71 A CA -0.733 51.571 52.037 0.445 0.000 0.707 71 A CB 1.518 20.751 19.000 0.387 0.000 1.235 71 A HN 0.862 nan 8.150 nan 0.000 0.418 72 D N 1.915 122.559 120.400 0.406 0.000 2.380 72 D HA 0.291 4.931 4.640 -0.000 0.000 0.230 72 D C 1.099 177.481 176.300 0.137 0.000 1.154 72 D CA -0.286 53.861 54.000 0.245 0.000 0.859 72 D CB 0.708 41.641 40.800 0.221 0.000 1.045 72 D HN 0.490 nan 8.370 nan 0.000 0.495 73 R N 1.910 122.554 120.500 0.239 0.000 2.237 73 R HA -0.075 4.265 4.340 -0.000 0.000 0.219 73 R C 1.858 178.169 176.300 0.019 0.000 1.080 73 R CA 0.590 56.829 56.100 0.230 0.000 0.995 73 R CB 0.013 30.476 30.300 0.272 0.000 0.875 73 R HN 0.307 nan 8.270 nan 0.000 0.462 74 S N 0.260 115.966 115.700 0.011 0.000 2.423 74 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 74 S C 1.610 176.169 174.600 -0.070 0.000 1.014 74 S CA 1.555 59.747 58.200 -0.014 0.000 0.965 74 S CB 0.086 63.292 63.200 0.010 0.000 0.785 74 S HN 0.517 nan 8.310 nan 0.000 0.495 75 T N -2.750 111.722 114.554 -0.137 0.000 3.170 75 T HA 0.363 4.713 4.350 -0.000 0.000 0.288 75 T C 0.281 174.760 174.700 -0.369 0.000 0.992 75 T CA 0.458 62.453 62.100 -0.175 0.000 0.909 75 T CB -0.125 68.692 68.868 -0.084 0.000 1.133 75 T HN 0.127 nan 8.240 nan 0.000 0.530 76 S N 0.944 116.209 115.700 -0.725 0.000 3.614 76 S HA -0.139 4.331 4.470 -0.000 0.000 0.360 76 S C 0.168 174.119 174.600 -1.082 0.000 1.023 76 S CA 0.938 58.267 58.200 -1.451 0.000 1.114 76 S CB -2.140 60.687 63.200 -0.622 0.000 0.907 76 S HN 0.847 nan 8.310 nan 0.000 0.470 77 T N 1.278 115.372 114.554 -0.765 0.000 2.841 77 T HA 0.731 5.081 4.350 -0.000 0.000 0.283 77 T C 0.046 174.696 174.700 -0.083 0.000 1.000 77 T CA 0.051 61.949 62.100 -0.338 0.000 0.977 77 T CB 1.918 70.574 68.868 -0.353 0.000 0.979 77 T HN 0.548 nan 8.240 nan 0.000 0.446 78 A N 2.645 125.471 122.820 0.010 0.000 2.320 78 A HA 0.849 5.169 4.320 -0.000 0.000 0.334 78 A C -1.585 175.984 177.584 -0.025 0.000 1.147 78 A CA -0.661 51.504 52.037 0.212 0.000 0.820 78 A CB 0.728 19.939 19.000 0.351 0.000 1.218 78 A HN 0.821 nan 8.150 nan 0.000 0.482 79 Y N 0.304 120.767 120.300 0.271 0.000 2.425 79 Y HA 0.538 5.088 4.550 -0.000 0.000 0.344 79 Y C -0.389 175.412 175.900 -0.166 0.000 0.969 79 Y CA -0.704 57.436 58.100 0.067 0.000 1.052 79 Y CB 2.178 40.644 38.460 0.010 0.000 1.215 79 Y HN 0.598 nan 8.280 nan 0.000 0.451 80 L N 3.890 124.842 121.223 -0.453 0.000 2.298 80 L HA 0.549 4.889 4.340 -0.000 0.000 0.284 80 L C -0.693 175.869 176.870 -0.513 0.000 1.013 80 L CA -0.435 53.895 54.840 -0.849 0.000 0.824 80 L CB 1.233 42.142 42.059 -1.918 0.000 1.221 80 L HN 0.738 nan 8.230 nan 0.000 0.418 81 E N 4.235 124.218 120.200 -0.362 0.000 2.227 81 E HA 0.710 5.060 4.350 -0.000 0.000 0.268 81 E C -1.931 174.493 176.600 -0.292 0.000 0.907 81 E CA -0.762 55.471 56.400 -0.278 0.000 0.786 81 E CB 1.500 31.092 29.700 -0.181 0.000 1.191 81 E HN 0.585 nan 8.360 nan 0.000 0.411 82 L N 3.050 124.274 121.223 0.001 0.000 2.591 82 L HA 0.396 4.736 4.340 -0.000 0.000 0.257 82 L C -1.080 175.811 176.870 0.036 0.000 0.935 82 L CA -0.476 54.376 54.840 0.019 0.000 0.873 82 L CB 1.870 43.931 42.059 0.004 0.000 1.397 82 L HN 0.699 nan 8.230 nan 0.000 0.414 83 R N 1.453 121.989 120.500 0.059 0.000 2.807 83 R HA 0.706 5.046 4.340 -0.000 0.000 0.276 83 R C -2.482 173.864 176.300 0.076 0.000 0.979 83 R CA -1.726 54.409 56.100 0.058 0.000 0.928 83 R CB 1.331 31.668 30.300 0.061 0.000 1.191 83 R HN 0.217 nan 8.270 nan 0.000 0.471 84 P HA -0.153 nan 4.420 nan 0.000 0.219 84 P C 0.329 177.688 177.300 0.098 0.000 1.146 84 P CA 1.272 64.422 63.100 0.083 0.000 0.808 84 P CB 0.165 31.901 31.700 0.059 0.000 0.779 85 E N -0.748 119.507 120.200 0.091 0.000 2.409 85 E HA -0.136 4.213 4.350 -0.000 0.000 0.198 85 E C 0.887 177.568 176.600 0.135 0.000 1.024 85 E CA 0.556 57.017 56.400 0.102 0.000 0.861 85 E CB -0.382 29.372 29.700 0.090 0.000 0.788 85 E HN 0.371 nan 8.360 nan 0.000 0.521 86 D N 0.481 120.974 120.400 0.155 0.000 2.340 86 D HA -0.024 4.616 4.640 -0.000 0.000 0.220 86 D C 0.057 176.503 176.300 0.243 0.000 1.039 86 D CA 0.424 54.554 54.000 0.217 0.000 0.866 86 D CB 0.181 41.104 40.800 0.206 0.000 0.913 86 D HN -0.036 nan 8.370 nan 0.000 0.523 87 T N 1.636 116.300 114.554 0.182 0.000 2.793 87 T HA 0.395 4.745 4.350 -0.000 0.000 0.289 87 T C 0.245 175.034 174.700 0.149 0.000 0.956 87 T CA 0.091 62.301 62.100 0.184 0.000 1.177 87 T CB 0.630 69.599 68.868 0.169 0.000 0.897 87 T HN 0.154 nan 8.240 nan 0.000 0.533 88 A N 3.352 126.272 122.820 0.167 0.000 2.456 88 A HA 0.614 4.934 4.320 -0.000 0.000 0.294 88 A C -1.284 176.321 177.584 0.035 0.000 1.057 88 A CA -0.778 51.272 52.037 0.021 0.000 0.623 88 A CB 0.799 19.685 19.000 -0.189 0.000 1.338 88 A HN 0.521 nan 8.150 nan 0.000 0.464 89 V N 1.135 121.009 119.914 -0.067 0.000 2.383 89 V HA 0.461 4.581 4.120 -0.000 0.000 0.275 89 V C -1.264 174.721 176.094 -0.180 0.000 1.036 89 V CA -0.091 62.159 62.300 -0.084 0.000 0.889 89 V CB 0.583 32.310 31.823 -0.160 0.000 0.985 89 V HN 0.624 nan 8.190 nan 0.000 0.459 90 Y N 4.658 124.899 120.300 -0.099 0.000 2.328 90 Y HA 0.594 5.144 4.550 -0.000 0.000 0.337 90 Y C -0.328 175.610 175.900 0.063 0.000 1.008 90 Y CA -0.749 57.388 58.100 0.063 0.000 1.129 90 Y CB 1.056 39.565 38.460 0.081 0.000 1.185 90 Y HN 0.527 nan 8.280 nan 0.000 0.476 91 Y N 1.822 122.330 120.300 0.347 0.000 2.393 91 Y HA 0.520 5.070 4.550 -0.000 0.000 0.341 91 Y C 0.231 176.080 175.900 -0.085 0.000 0.988 91 Y CA -1.446 56.789 58.100 0.225 0.000 1.078 91 Y CB 1.172 39.849 38.460 0.361 0.000 1.203 91 Y HN 0.695 nan 8.280 nan 0.000 0.453 92 c N 0.763 119.158 118.600 -0.341 0.000 2.398 92 c HA 0.998 5.568 4.570 -0.000 0.000 0.364 92 c C 0.093 173.753 174.090 -0.717 0.000 1.219 92 c CA -0.816 54.846 56.329 -1.112 0.000 2.312 92 c CB 0.215 41.796 42.510 -1.548 0.000 2.428 92 c HN 1.012 nan 8.230 nan 0.000 0.564 93 A N 2.340 124.596 122.820 -0.940 0.000 2.488 93 A HA 0.789 5.109 4.320 -0.000 0.000 0.295 93 A C -0.741 176.378 177.584 -0.775 0.000 1.045 93 A CA -0.486 50.912 52.037 -1.065 0.000 0.703 93 A CB 1.151 18.946 19.000 -2.009 0.000 1.271 93 A HN 0.992 nan 8.150 nan 0.000 0.400 94 R N 1.593 121.849 120.500 -0.407 0.000 2.589 94 R HA 0.405 4.745 4.340 -0.000 0.000 0.293 94 R C -0.015 176.311 176.300 0.044 0.000 0.963 94 R CA -0.358 55.659 56.100 -0.137 0.000 0.905 94 R CB 1.228 31.511 30.300 -0.029 0.000 1.144 94 R HN 0.997 nan 8.270 nan 0.000 0.459 95 E N 1.749 122.038 120.200 0.149 0.000 2.408 95 E HA 0.216 4.566 4.350 -0.000 0.000 0.259 95 E C -0.040 176.614 176.600 0.090 0.000 1.110 95 E CA -0.549 55.956 56.400 0.174 0.000 0.929 95 E CB 0.649 30.460 29.700 0.186 0.000 0.971 95 E HN 0.652 nan 8.360 nan 0.000 0.438 96 G N 0.527 109.329 108.800 0.004 0.000 2.537 96 G HA2 0.478 4.438 3.960 -0.000 0.000 0.297 96 G HA3 0.478 4.438 3.960 -0.000 0.000 0.297 96 G C -0.541 174.355 174.900 -0.006 0.000 1.310 96 G CA -0.107 44.964 45.100 -0.048 0.000 1.027 96 G HN 0.721 nan 8.290 nan 0.000 0.505 97 T N -3.113 111.433 114.554 -0.013 0.000 2.916 97 T HA 0.577 4.927 4.350 -0.000 0.000 0.292 97 T C 0.235 174.943 174.700 0.013 0.000 1.055 97 T CA -0.167 61.937 62.100 0.008 0.000 1.009 97 T CB 1.280 70.128 68.868 -0.034 0.000 1.118 97 T HN 0.919 nan 8.240 nan 0.000 0.497 98 T N -0.712 113.858 114.554 0.028 0.000 2.853 98 T HA 0.438 4.788 4.350 -0.000 0.000 0.298 98 T C 1.480 176.188 174.700 0.014 0.000 0.978 98 T CA 0.220 62.330 62.100 0.018 0.000 1.152 98 T CB -0.294 68.588 68.868 0.022 0.000 0.914 98 T HN 2.153 nan 8.240 nan 0.000 0.539 99 G N 3.084 111.889 108.800 0.007 0.000 2.283 99 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.280 99 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.280 99 G C 0.066 174.972 174.900 0.009 0.000 1.029 99 G CA -0.212 44.892 45.100 0.007 0.000 0.840 99 G HN 0.900 nan 8.290 nan 0.000 0.505 100 F N -0.398 119.538 119.950 -0.023 0.000 2.440 100 F HA 0.184 4.711 4.527 -0.000 0.000 0.379 100 F C 1.782 177.596 175.800 0.024 0.000 1.061 100 F CA 0.004 57.936 58.000 -0.114 0.000 1.026 100 F CB 0.173 38.978 39.000 -0.325 0.000 0.967 100 F HN 0.241 nan 8.300 nan 0.000 0.547 101 A N 3.357 126.179 122.820 0.003 0.000 2.044 101 A HA 0.050 4.370 4.320 -0.000 0.000 0.213 101 A C 0.486 177.898 177.584 -0.287 0.000 1.169 101 A CA 0.373 52.286 52.037 -0.207 0.000 0.724 101 A CB 0.036 18.728 19.000 -0.514 0.000 0.840 101 A HN 0.645 nan 8.150 nan 0.000 0.463 102 H N -2.150 116.975 119.070 0.092 0.000 2.489 102 H HA 0.440 4.996 4.556 -0.000 0.000 0.343 102 H C -1.674 173.613 175.328 -0.068 0.000 1.086 102 H CA -0.761 55.336 56.048 0.082 0.000 1.198 102 H CB 0.752 30.503 29.762 -0.018 0.000 1.490 102 H HN 0.416 nan 8.280 nan 0.000 0.504 103 W N 0.659 122.005 121.300 0.077 0.000 2.936 103 W HA 0.513 5.173 4.660 -0.000 0.000 0.338 103 W C 0.605 177.156 176.519 0.053 0.000 1.121 103 W CA -0.790 56.570 57.345 0.024 0.000 1.209 103 W CB 1.446 30.899 29.460 -0.010 0.000 1.420 103 W HN 0.723 nan 8.180 nan 0.000 0.516 104 G N 1.099 110.060 108.800 0.269 0.000 2.580 104 G HA2 0.258 4.218 3.960 -0.000 0.000 0.278 104 G HA3 0.258 4.218 3.960 -0.000 0.000 0.278 104 G C 0.636 175.715 174.900 0.297 0.000 1.212 104 G CA -0.386 44.829 45.100 0.191 0.000 0.939 104 G HN 0.517 nan 8.290 nan 0.000 0.513 105 Q N -0.218 119.692 119.800 0.183 0.000 2.436 105 Q HA 0.213 4.553 4.340 -0.000 0.000 0.209 105 Q C 0.831 176.901 176.000 0.117 0.000 0.965 105 Q CA 1.023 56.927 55.803 0.169 0.000 0.910 105 Q CB -0.406 28.386 28.738 0.089 0.000 0.980 105 Q HN 1.823 nan 8.270 nan 0.000 0.491 106 G N 0.068 108.884 108.800 0.026 0.000 2.692 106 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 106 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 106 G C -0.922 173.892 174.900 -0.143 0.000 1.243 106 G CA -0.285 44.617 45.100 -0.331 0.000 0.782 106 G HN 0.230 nan 8.290 nan 0.000 0.625 107 T N 1.632 116.118 114.554 -0.114 0.000 2.937 107 T HA 0.505 4.855 4.350 -0.000 0.000 0.297 107 T C -0.149 174.569 174.700 0.030 0.000 0.991 107 T CA -0.485 61.611 62.100 -0.007 0.000 0.990 107 T CB 1.641 70.540 68.868 0.053 0.000 0.991 107 T HN 1.225 nan 8.240 nan 0.000 0.440 108 L N 5.060 126.287 121.223 0.006 0.000 2.319 108 L HA 0.626 4.966 4.340 -0.000 0.000 0.280 108 L C -0.873 176.033 176.870 0.060 0.000 1.099 108 L CA 0.025 54.887 54.840 0.037 0.000 0.828 108 L CB 0.498 42.552 42.059 -0.007 0.000 1.150 108 L HN 0.457 nan 8.230 nan 0.000 0.442 109 V N 4.737 124.736 119.914 0.141 0.000 2.376 109 V HA 0.413 4.533 4.120 -0.000 0.000 0.287 109 V C -0.076 176.098 176.094 0.134 0.000 1.015 109 V CA -0.471 61.885 62.300 0.093 0.000 0.834 109 V CB 1.626 33.449 31.823 -0.001 0.000 1.001 109 V HN 0.864 nan 8.190 nan 0.000 0.428 110 T N 4.704 119.316 114.554 0.096 0.000 2.749 110 T HA 0.493 4.843 4.350 -0.000 0.000 0.287 110 T C -0.194 174.608 174.700 0.171 0.000 0.970 110 T CA -0.329 61.856 62.100 0.143 0.000 0.980 110 T CB 1.467 70.401 68.868 0.109 0.000 0.924 110 T HN 0.301 nan 8.240 nan 0.000 0.456 111 V N 3.556 123.576 119.914 0.176 0.000 2.311 111 V HA 0.690 4.810 4.120 -0.000 0.000 0.275 111 V C 0.121 176.311 176.094 0.159 0.000 1.022 111 V CA -0.303 62.084 62.300 0.144 0.000 0.830 111 V CB 0.988 32.874 31.823 0.105 0.000 1.012 111 V HN 0.932 nan 8.190 nan 0.000 0.452 112 S N 2.799 118.597 115.700 0.163 0.000 2.596 112 S HA 0.474 4.944 4.470 -0.000 0.000 0.270 112 S C 0.635 175.213 174.600 -0.037 0.000 1.155 112 S CA 0.175 58.420 58.200 0.076 0.000 0.827 112 S CB 2.256 65.544 63.200 0.147 0.000 1.130 112 S HN 0.818 nan 8.310 nan 0.000 0.467 113 S N 1.082 116.708 115.700 -0.123 0.000 2.540 113 S HA 0.542 5.012 4.470 -0.000 0.000 0.218 113 S C 0.709 175.161 174.600 -0.247 0.000 0.977 113 S CA 0.149 58.267 58.200 -0.136 0.000 0.918 113 S CB -0.026 63.119 63.200 -0.092 0.000 0.806 113 S HN 1.022 nan 8.310 nan 0.000 0.496 114 A N 1.526 124.057 122.820 -0.482 0.000 2.313 114 A HA 0.690 5.009 4.320 -0.000 0.000 0.261 114 A C 0.297 177.491 177.584 -0.649 0.000 1.090 114 A CA -0.376 51.254 52.037 -0.679 0.000 0.807 114 A CB 0.352 18.680 19.000 -1.121 0.000 1.055 114 A HN 0.362 nan 8.150 nan 0.000 0.492 115 S N -0.092 115.383 115.700 -0.375 0.000 2.509 115 S HA 0.449 4.919 4.470 -0.000 0.000 0.297 115 S C 0.035 174.703 174.600 0.112 0.000 1.118 115 S CA -0.440 57.700 58.200 -0.099 0.000 1.074 115 S CB 1.311 64.489 63.200 -0.035 0.000 1.038 115 S HN 0.751 nan 8.310 nan 0.000 0.498 116 T N 3.738 118.470 114.554 0.295 0.000 2.849 116 T HA 0.045 4.395 4.350 -0.000 0.000 0.289 116 T C 0.033 174.907 174.700 0.289 0.000 1.010 116 T CA 0.795 63.139 62.100 0.407 0.000 1.161 116 T CB -0.229 68.797 68.868 0.263 0.000 0.989 116 T HN 0.474 nan 8.240 nan 0.000 0.523 117 K N 2.014 122.620 120.400 0.344 0.000 2.535 117 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 117 K C 0.112 176.839 176.600 0.211 0.000 0.942 117 K CA -0.736 55.686 56.287 0.225 0.000 0.798 117 K CB 1.606 34.204 32.500 0.164 0.000 1.267 117 K HN 0.711 nan 8.250 nan 0.000 0.434 118 G N 3.623 112.522 108.800 0.166 0.000 2.527 118 G HA2 0.317 4.277 3.960 -0.000 0.000 0.248 118 G HA3 0.317 4.277 3.960 -0.000 0.000 0.248 118 G C -2.418 172.494 174.900 0.020 0.000 1.231 118 G CA -0.901 44.266 45.100 0.113 0.000 0.838 118 G HN 0.439 nan 8.290 nan 0.000 0.570 119 P HA 0.286 nan 4.420 nan 0.000 0.284 119 P C -0.485 176.755 177.300 -0.100 0.000 1.258 119 P CA -0.438 62.643 63.100 -0.033 0.000 0.824 119 P CB 1.706 33.337 31.700 -0.115 0.000 1.038 120 S N 0.365 115.978 115.700 -0.144 0.000 2.541 120 S HA 0.416 4.886 4.470 -0.000 0.000 0.283 120 S C -0.094 174.170 174.600 -0.560 0.000 1.196 120 S CA -0.580 57.405 58.200 -0.358 0.000 1.062 120 S CB 0.810 63.782 63.200 -0.379 0.000 1.009 120 S HN 0.232 nan 8.310 nan 0.000 0.502 121 V N 4.043 123.574 119.914 -0.639 0.000 2.376 121 V HA 0.466 4.586 4.120 -0.000 0.000 0.287 121 V C -1.224 174.556 176.094 -0.524 0.000 1.015 121 V CA -0.578 61.431 62.300 -0.484 0.000 0.834 121 V CB 0.265 31.936 31.823 -0.255 0.000 1.001 121 V HN 0.716 nan 8.190 nan 0.000 0.428 122 F N 6.384 126.353 119.950 0.031 0.000 2.450 122 F HA 0.655 5.182 4.527 -0.000 0.000 0.332 122 F C -1.912 173.921 175.800 0.054 0.000 1.093 122 F CA -2.982 55.041 58.000 0.039 0.000 1.003 122 F CB 1.473 40.498 39.000 0.040 0.000 1.151 122 F HN 0.269 nan 8.300 nan 0.000 0.474 123 P HA 0.233 nan 4.420 nan 0.000 0.277 123 P C -0.862 176.546 177.300 0.180 0.000 1.240 123 P CA -0.228 62.984 63.100 0.187 0.000 0.798 123 P CB 1.523 33.317 31.700 0.157 0.000 0.979 124 L N 1.630 122.959 121.223 0.177 0.000 2.435 124 L HA 0.392 4.732 4.340 -0.000 0.000 0.253 124 L C 0.778 177.715 176.870 0.111 0.000 1.087 124 L CA -0.885 54.037 54.840 0.137 0.000 0.950 124 L CB 0.608 42.755 42.059 0.147 0.000 1.304 124 L HN 0.385 nan 8.230 nan 0.000 0.453 125 A N 4.129 127.005 122.820 0.094 0.000 2.520 125 A HA 0.358 4.678 4.320 -0.000 0.000 0.245 125 A C -1.946 175.667 177.584 0.048 0.000 1.072 125 A CA -0.733 51.349 52.037 0.076 0.000 0.761 125 A CB -0.481 18.560 19.000 0.069 0.000 1.004 125 A HN 0.388 nan 8.150 nan 0.000 0.499 126 P HA 0.047 nan 4.420 nan 0.000 0.267 126 P C 0.280 177.590 177.300 0.016 0.000 1.205 126 P CA 0.087 63.193 63.100 0.010 0.000 0.765 126 P CB 0.730 32.428 31.700 -0.003 0.000 0.828 127 S N 2.025 117.730 115.700 0.009 0.000 2.563 127 S HA -0.020 4.450 4.470 -0.000 0.000 0.269 127 S C 1.578 176.185 174.600 0.011 0.000 1.364 127 S CA 0.314 58.519 58.200 0.010 0.000 1.010 127 S CB 0.192 63.394 63.200 0.004 0.000 0.877 127 S HN 0.576 nan 8.310 nan 0.000 0.549 128 S N 1.719 117.425 115.700 0.011 0.000 2.441 128 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 128 S C 1.684 176.289 174.600 0.009 0.000 1.043 128 S CA 0.213 58.420 58.200 0.012 0.000 0.948 128 S CB -0.304 62.903 63.200 0.012 0.000 0.810 128 S HN 0.680 nan 8.310 nan 0.000 0.504 129 K N 1.622 122.026 120.400 0.006 0.000 2.103 129 K HA 0.082 4.402 4.320 -0.000 0.000 0.207 129 K C 1.378 177.981 176.600 0.004 0.000 1.048 129 K CA 0.579 56.869 56.287 0.004 0.000 0.930 129 K CB -0.796 31.706 32.500 0.003 0.000 0.716 129 K HN 0.361 nan 8.250 nan 0.000 0.444 134 S N 1.258 116.963 115.700 0.008 0.000 2.660 134 S HA 0.528 4.998 4.470 -0.000 0.000 0.223 134 S C 1.071 175.675 174.600 0.006 0.000 0.963 134 S CA 0.665 58.870 58.200 0.007 0.000 0.932 134 S CB 0.037 63.240 63.200 0.006 0.000 0.775 134 S HN 1.021 nan 8.310 nan 0.000 0.531 135 G N -1.018 107.786 108.800 0.006 0.000 2.369 135 G HA2 0.471 4.431 3.960 -0.000 0.000 0.295 135 G HA3 0.471 4.431 3.960 -0.000 0.000 0.295 135 G C -0.062 174.839 174.900 0.002 0.000 1.298 135 G CA -0.420 44.682 45.100 0.005 0.000 0.940 135 G HN 0.907 nan 8.290 nan 0.000 0.536 136 G N -1.574 107.226 108.800 0.001 0.000 2.509 136 G HA2 0.253 4.213 3.960 -0.000 0.000 0.259 136 G HA3 0.253 4.213 3.960 -0.000 0.000 0.259 136 G C 0.238 175.134 174.900 -0.007 0.000 1.169 136 G CA 1.031 46.129 45.100 -0.002 0.000 0.953 136 G HN 2.036 nan 8.290 nan 0.000 0.563 137 T N 0.999 115.546 114.554 -0.011 0.000 2.895 137 T HA 0.768 5.118 4.350 -0.000 0.000 0.283 137 T C 0.313 174.996 174.700 -0.028 0.000 1.014 137 T CA 0.625 62.712 62.100 -0.022 0.000 1.037 137 T CB 1.680 70.534 68.868 -0.022 0.000 1.006 137 T HN 1.810 nan 8.240 nan 0.000 0.468 138 A N 1.517 124.308 122.820 -0.049 0.000 2.374 138 A HA 0.889 5.209 4.320 -0.000 0.000 0.317 138 A C -0.555 176.970 177.584 -0.099 0.000 1.094 138 A CA -0.914 51.087 52.037 -0.059 0.000 0.765 138 A CB 1.161 20.128 19.000 -0.056 0.000 1.268 138 A HN 1.057 nan 8.150 nan 0.000 0.438 139 A N 1.461 124.232 122.820 -0.082 0.000 2.331 139 A HA 0.765 5.085 4.320 -0.000 0.000 0.320 139 A C -0.668 176.856 177.584 -0.101 0.000 1.138 139 A CA -0.429 51.550 52.037 -0.097 0.000 0.790 139 A CB 0.472 19.450 19.000 -0.036 0.000 1.206 139 A HN 1.919 nan 8.150 nan 0.000 0.470 140 L N 0.047 121.170 121.223 -0.167 0.000 2.341 140 L HA 1.110 5.450 4.340 -0.000 0.000 0.254 140 L C 0.085 176.910 176.870 -0.075 0.000 1.040 140 L CA -0.117 54.657 54.840 -0.110 0.000 0.837 140 L CB 1.390 43.349 42.059 -0.166 0.000 1.425 140 L HN 1.308 nan 8.230 nan 0.000 0.414 141 G N -1.512 107.372 108.800 0.140 0.000 2.427 141 G HA2 0.543 4.503 3.960 -0.000 0.000 0.306 141 G HA3 0.543 4.503 3.960 -0.000 0.000 0.306 141 G C -2.053 173.128 174.900 0.467 0.000 1.280 141 G CA -0.292 45.033 45.100 0.376 0.000 0.837 141 G HN 0.821 nan 8.290 nan 0.000 0.482 142 c N -0.468 118.385 118.600 0.422 0.000 2.609 142 c HA 0.701 5.271 4.570 -0.000 0.000 0.313 142 c C -0.534 173.669 174.090 0.190 0.000 1.175 142 c CA -0.558 55.906 56.329 0.225 0.000 1.434 142 c CB 0.766 43.300 42.510 0.039 0.000 2.005 142 c HN 0.796 nan 8.230 nan 0.000 0.471 143 L N 4.490 125.820 121.223 0.177 0.000 2.265 143 L HA 0.664 5.004 4.340 -0.000 0.000 0.289 143 L C -0.553 176.394 176.870 0.129 0.000 1.033 143 L CA 0.218 55.174 54.840 0.192 0.000 0.814 143 L CB 1.066 43.282 42.059 0.262 0.000 1.203 143 L HN 0.519 nan 8.230 nan 0.000 0.423 144 V N 6.151 126.135 119.914 0.116 0.000 2.277 144 V HA 0.421 4.541 4.120 -0.000 0.000 0.269 144 V C 0.154 176.365 176.094 0.195 0.000 1.036 144 V CA -0.590 61.746 62.300 0.060 0.000 0.821 144 V CB 0.631 32.452 31.823 -0.003 0.000 1.052 144 V HN 0.752 nan 8.190 nan 0.000 0.462 145 K N 2.768 123.266 120.400 0.164 0.000 2.208 145 K HA 0.411 4.731 4.320 -0.000 0.000 0.247 145 K C -0.585 176.134 176.600 0.198 0.000 0.953 145 K CA -0.588 55.833 56.287 0.224 0.000 0.837 145 K CB 1.214 33.881 32.500 0.279 0.000 1.131 145 K HN 0.612 nan 8.250 nan 0.000 0.431 146 D N 1.929 122.414 120.400 0.142 0.000 2.746 146 D HA -0.223 4.417 4.640 -0.000 0.000 0.241 146 D C -1.085 175.281 176.300 0.110 0.000 1.140 146 D CA 1.228 55.276 54.000 0.080 0.000 0.707 146 D CB -1.469 39.385 40.800 0.090 0.000 1.034 146 D HN 0.484 nan 8.370 nan 0.000 0.423 147 Y N -1.459 118.869 120.300 0.045 0.000 2.598 147 Y HA 0.813 5.363 4.550 -0.000 0.000 0.340 147 Y C -0.952 175.066 175.900 0.195 0.000 1.038 147 Y CA -1.844 56.238 58.100 -0.029 0.000 1.100 147 Y CB 1.610 39.863 38.460 -0.344 0.000 1.281 147 Y HN -0.040 nan 8.280 nan 0.000 0.488 148 F N 3.136 123.177 119.950 0.153 0.000 2.654 148 F HA 0.659 5.186 4.527 -0.000 0.000 0.314 148 F C -3.201 172.843 175.800 0.406 0.000 1.116 148 F CA -1.934 56.225 58.000 0.264 0.000 1.017 148 F CB 2.287 41.369 39.000 0.137 0.000 1.285 148 F HN 0.476 nan 8.300 nan 0.000 0.448 149 P HA 0.292 nan 4.420 nan 0.000 0.314 149 P C -1.033 176.198 177.300 -0.114 0.000 1.306 149 P CA -0.291 62.255 63.100 -0.922 0.000 0.782 149 P CB 1.411 32.362 31.700 -1.248 0.000 1.337 150 E N 0.226 120.224 120.200 -0.338 0.000 2.392 150 E HA 0.242 4.592 4.350 -0.000 0.000 0.259 150 E C -1.727 174.815 176.600 -0.097 0.000 1.108 150 E CA -0.950 55.326 56.400 -0.207 0.000 0.916 150 E CB -0.081 29.342 29.700 -0.462 0.000 0.989 150 E HN 0.431 nan 8.360 nan 0.000 0.432 151 P HA 0.433 nan 4.420 nan 0.000 0.307 151 P C -1.026 176.288 177.300 0.023 0.000 1.307 151 P CA -0.602 62.488 63.100 -0.017 0.000 0.814 151 P CB 1.690 33.360 31.700 -0.050 0.000 1.311 152 V N -0.771 119.106 119.914 -0.062 0.000 3.087 152 V HA 0.589 4.709 4.120 -0.000 0.000 0.306 152 V C -0.868 175.156 176.094 -0.115 0.000 1.187 152 V CA -0.366 61.850 62.300 -0.141 0.000 0.999 152 V CB 2.413 33.933 31.823 -0.505 0.000 1.049 152 V HN 0.948 nan 8.190 nan 0.000 0.431 153 T N 1.951 116.440 114.554 -0.108 0.000 2.893 153 T HA 0.891 5.241 4.350 -0.000 0.000 0.291 153 T C -0.852 173.787 174.700 -0.101 0.000 1.028 153 T CA -0.634 61.417 62.100 -0.081 0.000 0.995 153 T CB 1.756 70.587 68.868 -0.062 0.000 1.051 153 T HN 0.559 nan 8.240 nan 0.000 0.470 163 S N -0.101 115.624 115.700 0.042 0.000 3.614 163 S HA -0.149 4.321 4.470 -0.000 0.000 0.360 163 S C 1.328 175.947 174.600 0.031 0.000 1.023 163 S CA 1.671 59.882 58.200 0.017 0.000 1.114 163 S CB -1.422 61.782 63.200 0.007 0.000 0.907 163 S HN 1.103 nan 8.310 nan 0.000 0.470 164 G N -0.371 108.464 108.800 0.057 0.000 2.199 164 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.254 164 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.254 164 G C 0.967 175.905 174.900 0.063 0.000 0.982 164 G CA 0.942 46.077 45.100 0.057 0.000 0.632 164 G HN 1.720 nan 8.290 nan 0.000 0.529 165 A N -0.807 122.054 122.820 0.069 0.000 1.969 165 A HA 0.473 4.793 4.320 -0.000 0.000 0.218 165 A C 1.305 178.932 177.584 0.072 0.000 1.169 165 A CA 1.797 53.869 52.037 0.058 0.000 0.635 165 A CB -0.005 19.024 19.000 0.049 0.000 0.810 165 A HN 1.378 nan 8.150 nan 0.000 0.445 166 L N 0.716 122.011 121.223 0.120 0.000 2.276 166 L HA 0.490 4.830 4.340 -0.000 0.000 0.286 166 L C 0.852 177.774 176.870 0.087 0.000 1.024 166 L CA 0.900 55.807 54.840 0.113 0.000 0.826 166 L CB 1.377 43.546 42.059 0.184 0.000 1.211 166 L HN 0.282 nan 8.230 nan 0.000 0.422 167 T N -1.335 113.233 114.554 0.023 0.000 2.980 167 T HA 0.222 4.572 4.350 -0.000 0.000 0.252 167 T C 0.642 175.299 174.700 -0.072 0.000 0.962 167 T CA 0.189 62.285 62.100 -0.006 0.000 0.932 167 T CB -0.122 68.747 68.868 0.003 0.000 1.188 167 T HN 0.443 nan 8.240 nan 0.000 0.500 168 S N 1.755 117.413 115.700 -0.070 0.000 2.533 168 S HA 0.552 5.022 4.470 -0.000 0.000 0.282 168 S C 1.005 175.509 174.600 -0.161 0.000 1.304 168 S CA 0.213 58.354 58.200 -0.098 0.000 1.063 168 S CB 0.063 63.225 63.200 -0.063 0.000 0.881 168 S HN 1.241 nan 8.310 nan 0.000 0.493 172 H N 1.830 120.822 119.070 -0.129 0.000 3.078 172 H HA 0.470 5.026 4.556 -0.000 0.000 0.319 172 H C -0.753 174.407 175.328 -0.280 0.000 0.995 172 H CA -0.376 55.506 56.048 -0.277 0.000 1.417 172 H CB 2.204 31.713 29.762 -0.421 0.000 1.598 172 H HN 0.581 nan 8.280 nan 0.000 0.515 173 T N 5.017 119.507 114.554 -0.107 0.000 2.753 173 T HA 0.287 4.637 4.350 -0.000 0.000 0.297 173 T C 0.381 175.008 174.700 -0.122 0.000 0.981 173 T CA -0.467 61.631 62.100 -0.003 0.000 0.956 173 T CB -0.019 68.891 68.868 0.070 0.000 0.936 173 T HN 0.162 nan 8.240 nan 0.000 0.463 174 F N 3.824 123.848 119.950 0.123 0.000 2.418 174 F HA 0.356 4.883 4.527 -0.000 0.000 0.341 174 F C -1.606 174.250 175.800 0.092 0.000 1.120 174 F CA -2.278 55.778 58.000 0.094 0.000 1.232 174 F CB -0.034 39.016 39.000 0.083 0.000 1.175 174 F HN 0.338 nan 8.300 nan 0.000 0.569 175 P HA 0.127 nan 4.420 nan 0.000 0.267 175 P C -0.810 176.617 177.300 0.211 0.000 1.200 175 P CA -0.189 63.019 63.100 0.181 0.000 0.772 175 P CB 0.482 32.271 31.700 0.149 0.000 0.855 176 A N 2.478 125.415 122.820 0.195 0.000 2.386 176 A HA 0.457 4.777 4.320 -0.000 0.000 0.246 176 A C 0.022 177.748 177.584 0.236 0.000 1.089 176 A CA -0.124 52.059 52.037 0.244 0.000 0.790 176 A CB -0.059 19.101 19.000 0.266 0.000 1.042 176 A HN 0.463 nan 8.150 nan 0.000 0.497 177 V N -0.271 119.780 119.914 0.229 0.000 2.656 177 V HA 0.664 4.784 4.120 -0.000 0.000 0.307 177 V C -0.531 175.633 176.094 0.117 0.000 1.051 177 V CA -1.037 61.360 62.300 0.161 0.000 0.893 177 V CB 1.289 33.167 31.823 0.091 0.000 0.999 177 V HN 0.864 nan 8.190 nan 0.000 0.426 178 L N 4.598 125.841 121.223 0.033 0.000 2.315 178 L HA 0.478 4.817 4.340 -0.000 0.000 0.283 178 L C 0.396 177.178 176.870 -0.148 0.000 1.089 178 L CA 0.499 55.201 54.840 -0.230 0.000 0.833 178 L CB 0.686 42.600 42.059 -0.241 0.000 1.170 178 L HN 0.901 nan 8.230 nan 0.000 0.442 179 Q N 2.431 122.128 119.800 -0.172 0.000 2.312 179 Q HA 0.419 4.759 4.340 -0.000 0.000 0.236 179 Q C 0.506 176.442 176.000 -0.107 0.000 0.965 179 Q CA -0.455 55.287 55.803 -0.101 0.000 0.894 179 Q CB 0.851 29.542 28.738 -0.079 0.000 1.225 179 Q HN 0.832 nan 8.270 nan 0.000 0.478 183 G N 1.526 110.237 108.800 -0.148 0.000 2.176 183 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 183 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 183 G C -0.127 174.631 174.900 -0.237 0.000 0.979 183 G CA 0.436 45.420 45.100 -0.193 0.000 0.641 183 G HN 0.719 nan 8.290 nan 0.000 0.530 184 L N -0.235 120.857 121.223 -0.217 0.000 2.334 184 L HA 0.670 5.010 4.340 -0.000 0.000 0.272 184 L C 0.471 177.123 176.870 -0.363 0.000 1.020 184 L CA -1.470 53.248 54.840 -0.203 0.000 0.812 184 L CB 1.033 43.038 42.059 -0.091 0.000 1.264 184 L HN 0.063 nan 8.230 nan 0.000 0.439 185 Y N 0.490 120.575 120.300 -0.359 0.000 2.307 185 Y HA 0.410 4.960 4.550 -0.000 0.000 0.324 185 Y C 0.555 176.167 175.900 -0.480 0.000 1.238 185 Y CA 0.078 57.856 58.100 -0.538 0.000 1.280 185 Y CB 1.716 39.590 38.460 -0.976 0.000 1.248 185 Y HN 0.450 nan 8.280 nan 0.000 0.508 186 S N 2.497 118.218 115.700 0.036 0.000 2.536 186 S HA 0.802 5.272 4.470 -0.000 0.000 0.271 186 S C -1.885 172.874 174.600 0.265 0.000 1.134 186 S CA -0.637 57.675 58.200 0.186 0.000 0.897 186 S CB 0.554 63.823 63.200 0.115 0.000 1.094 186 S HN 0.620 nan 8.310 nan 0.000 0.473 187 L N 1.368 122.776 121.223 0.308 0.000 2.568 187 L HA 0.989 5.329 4.340 -0.000 0.000 0.257 187 L C -0.793 176.217 176.870 0.233 0.000 1.024 187 L CA -0.560 54.440 54.840 0.267 0.000 0.854 187 L CB 1.480 43.714 42.059 0.292 0.000 1.460 187 L HN 0.618 nan 8.230 nan 0.000 0.409 188 S N -0.221 115.635 115.700 0.261 0.000 2.568 188 S HA 0.891 5.361 4.470 -0.000 0.000 0.293 188 S C -0.641 174.193 174.600 0.391 0.000 1.089 188 S CA -0.335 58.028 58.200 0.271 0.000 0.945 188 S CB 1.585 64.905 63.200 0.201 0.000 1.077 188 S HN 1.170 nan 8.310 nan 0.000 0.485 189 S N 0.991 116.912 115.700 0.368 0.000 2.647 189 S HA 0.691 5.161 4.470 -0.000 0.000 0.300 189 S C -0.514 174.392 174.600 0.509 0.000 1.129 189 S CA -0.448 58.009 58.200 0.428 0.000 1.029 189 S CB 0.307 63.736 63.200 0.382 0.000 1.007 189 S HN 1.547 nan 8.310 nan 0.000 0.484 190 V N 2.364 122.506 119.914 0.380 0.000 3.158 190 V HA 1.022 5.142 4.120 -0.000 0.000 0.315 190 V C -0.617 175.395 176.094 -0.137 0.000 1.148 190 V CA -0.750 61.655 62.300 0.175 0.000 1.042 190 V CB 1.573 33.531 31.823 0.225 0.000 1.101 190 V HN 0.832 nan 8.190 nan 0.000 0.448 191 V N 1.349 121.046 119.914 -0.361 0.000 2.852 191 V HA 0.672 4.792 4.120 -0.000 0.000 0.300 191 V C -0.244 175.615 176.094 -0.392 0.000 1.205 191 V CA 0.557 62.558 62.300 -0.499 0.000 0.940 191 V CB 2.348 33.606 31.823 -0.941 0.000 1.047 191 V HN 1.518 nan 8.190 nan 0.000 0.429 192 T N 4.055 118.454 114.554 -0.258 0.000 2.875 192 T HA 0.854 5.204 4.350 -0.000 0.000 0.284 192 T C -0.271 174.301 174.700 -0.215 0.000 0.995 192 T CA -0.096 61.889 62.100 -0.191 0.000 1.060 192 T CB 1.496 70.313 68.868 -0.085 0.000 0.967 192 T HN 1.730 nan 8.240 nan 0.000 0.476 193 V N -1.458 118.339 119.914 -0.194 0.000 3.206 193 V HA 0.767 4.887 4.120 -0.000 0.000 0.305 193 V C -3.296 172.761 176.094 -0.063 0.000 1.257 193 V CA -3.275 58.943 62.300 -0.137 0.000 1.057 193 V CB 1.392 33.095 31.823 -0.200 0.000 1.075 193 V HN 0.646 nan 8.190 nan 0.000 0.443 194 P HA 0.192 nan 4.420 nan 0.000 0.267 194 P C 1.011 178.320 177.300 0.014 0.000 1.205 194 P CA 0.607 63.710 63.100 0.004 0.000 0.765 194 P CB 0.932 32.645 31.700 0.021 0.000 0.828 195 S N 1.679 117.382 115.700 0.005 0.000 2.419 195 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 195 S C 1.761 176.379 174.600 0.029 0.000 1.016 195 S CA 1.498 59.706 58.200 0.012 0.000 0.974 195 S CB -1.324 61.879 63.200 0.005 0.000 0.786 195 S HN 0.521 nan 8.310 nan 0.000 0.492 196 S N 2.116 117.832 115.700 0.027 0.000 2.474 196 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 196 S C 1.817 176.442 174.600 0.043 0.000 0.997 196 S CA 0.893 59.110 58.200 0.029 0.000 0.949 196 S CB -0.758 62.455 63.200 0.021 0.000 0.766 196 S HN 0.793 nan 8.310 nan 0.000 0.517 197 S N 0.955 116.695 115.700 0.066 0.000 2.548 197 S HA 0.286 4.756 4.470 -0.000 0.000 0.215 197 S C 1.606 176.286 174.600 0.134 0.000 0.976 197 S CA -0.262 57.993 58.200 0.091 0.000 0.908 197 S CB -0.642 62.636 63.200 0.130 0.000 0.781 197 S HN 0.489 nan 8.310 nan 0.000 0.519 198 L N 1.073 122.377 121.223 0.134 0.000 2.127 198 L HA 0.005 4.345 4.340 -0.000 0.000 0.211 198 L C 2.550 179.483 176.870 0.105 0.000 1.089 198 L CA 1.440 56.373 54.840 0.155 0.000 0.757 198 L CB -0.826 41.291 42.059 0.097 0.000 0.899 198 L HN 0.599 nan 8.230 nan 0.000 0.434 199 G N -1.261 107.577 108.800 0.064 0.000 3.042 199 G HA2 0.060 4.020 3.960 -0.000 0.000 0.212 199 G HA3 0.060 4.020 3.960 -0.000 0.000 0.212 199 G C 0.567 175.481 174.900 0.024 0.000 1.166 199 G CA 0.630 45.756 45.100 0.042 0.000 0.767 199 G HN 0.403 nan 8.290 nan 0.000 0.546 206 Y N 1.427 121.804 120.300 0.129 0.000 2.350 206 Y HA 0.784 5.334 4.550 -0.000 0.000 0.338 206 Y C 0.035 176.104 175.900 0.282 0.000 0.961 206 Y CA -1.334 56.907 58.100 0.234 0.000 1.100 206 Y CB 1.846 40.442 38.460 0.226 0.000 1.179 206 Y HN 0.729 nan 8.280 nan 0.000 0.454 207 I N 3.729 124.546 120.570 0.411 0.000 2.499 207 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 207 I C -0.774 175.272 176.117 -0.117 0.000 1.048 207 I CA -0.920 60.467 61.300 0.144 0.000 1.062 207 I CB 1.458 39.488 38.000 0.049 0.000 1.238 207 I HN 0.669 nan 8.210 nan 0.000 0.426 208 c N 2.749 121.007 118.600 -0.569 0.000 2.347 208 c HA 0.558 5.128 4.570 -0.000 0.000 0.353 208 c C -0.047 173.719 174.090 -0.539 0.000 1.273 208 c CA -0.823 54.828 56.329 -1.130 0.000 1.861 208 c CB -0.699 40.857 42.510 -1.589 0.000 2.420 208 c HN 0.794 nan 8.230 nan 0.000 0.542 209 N N 2.227 120.662 118.700 -0.441 0.000 2.485 209 N HA 0.517 5.257 4.740 -0.000 0.000 0.243 209 N C -0.837 174.526 175.510 -0.244 0.000 0.987 209 N CA -0.441 52.457 53.050 -0.253 0.000 0.940 209 N CB 1.468 39.856 38.487 -0.164 0.000 1.122 209 N HN 0.645 nan 8.380 nan 0.000 0.509 210 V N 2.239 122.027 119.914 -0.210 0.000 2.394 210 V HA 0.386 4.506 4.120 -0.000 0.000 0.282 210 V C -0.119 175.894 176.094 -0.134 0.000 1.031 210 V CA -0.741 61.448 62.300 -0.186 0.000 0.881 210 V CB 1.199 32.905 31.823 -0.195 0.000 0.982 210 V HN 0.706 nan 8.190 nan 0.000 0.451 211 N N 2.527 121.156 118.700 -0.118 0.000 2.296 211 N HA 0.355 5.095 4.740 -0.000 0.000 0.294 211 N C -1.558 173.922 175.510 -0.049 0.000 1.033 211 N CA -0.477 52.526 53.050 -0.078 0.000 0.839 211 N CB 1.915 40.356 38.487 -0.077 0.000 1.395 211 N HN 0.860 nan 8.380 nan 0.000 0.479 212 H N 2.297 121.283 119.070 -0.141 0.000 2.716 212 H HA 0.262 4.818 4.556 -0.000 0.000 0.260 212 H C 0.779 176.059 175.328 -0.080 0.000 1.280 212 H CA -0.372 55.590 56.048 -0.143 0.000 1.506 212 H CB 0.715 30.381 29.762 -0.159 0.000 1.514 212 H HN 0.592 nan 8.280 nan 0.000 0.502 213 K N 3.515 123.741 120.400 -0.290 0.000 2.032 213 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 213 K C -0.936 175.477 176.600 -0.312 0.000 1.048 213 K CA 1.622 57.765 56.287 -0.241 0.000 0.927 213 K CB -0.435 31.965 32.500 -0.167 0.000 0.712 213 K HN 0.450 nan 8.250 nan 0.000 0.441 214 P HA -0.190 nan 4.420 nan 0.000 0.218 214 P C 0.818 178.001 177.300 -0.195 0.000 1.150 214 P CA 1.871 64.762 63.100 -0.348 0.000 0.841 214 P CB 0.053 31.500 31.700 -0.421 0.000 0.784 215 S N -3.853 111.720 115.700 -0.212 0.000 2.559 215 S HA 0.188 4.658 4.470 -0.000 0.000 0.226 215 S C 0.681 175.288 174.600 0.013 0.000 1.000 215 S CA 0.011 58.233 58.200 0.038 0.000 0.948 215 S CB -0.881 62.482 63.200 0.272 0.000 0.870 215 S HN 0.000 nan 8.310 nan 0.000 0.497 216 N N 0.975 119.643 118.700 -0.053 0.000 2.758 216 N HA -0.135 4.605 4.740 -0.000 0.000 0.248 216 N C -1.061 174.444 175.510 -0.007 0.000 1.076 216 N CA 1.132 54.161 53.050 -0.035 0.000 0.696 216 N CB -1.688 36.787 38.487 -0.021 0.000 0.979 216 N HN 0.549 nan 8.380 nan 0.000 0.550 217 T N 0.921 115.483 114.554 0.013 0.000 2.859 217 T HA 0.521 4.871 4.350 -0.000 0.000 0.281 217 T C -0.060 174.635 174.700 -0.009 0.000 1.005 217 T CA -0.432 61.681 62.100 0.021 0.000 1.025 217 T CB 1.682 70.588 68.868 0.063 0.000 0.977 217 T HN 0.089 nan 8.240 nan 0.000 0.458 218 K N 2.151 122.535 120.400 -0.027 0.000 2.578 218 K HA 0.608 4.928 4.320 -0.000 0.000 0.250 218 K C -1.504 175.061 176.600 -0.058 0.000 0.955 218 K CA -0.672 55.587 56.287 -0.047 0.000 0.825 218 K CB 2.133 34.607 32.500 -0.043 0.000 1.151 218 K HN 0.296 nan 8.250 nan 0.000 0.432 219 V N 2.242 122.107 119.914 -0.082 0.000 2.656 219 V HA 0.347 4.467 4.120 -0.000 0.000 0.307 219 V C -0.877 175.149 176.094 -0.112 0.000 1.051 219 V CA -0.943 61.301 62.300 -0.093 0.000 0.893 219 V CB 2.055 33.812 31.823 -0.111 0.000 0.999 219 V HN 0.683 nan 8.190 nan 0.000 0.426 220 D N 3.660 124.004 120.400 -0.094 0.000 2.425 220 D HA 0.436 5.076 4.640 -0.000 0.000 0.240 220 D C -0.535 175.714 176.300 -0.085 0.000 1.080 220 D CA -0.553 53.388 54.000 -0.098 0.000 0.836 220 D CB 2.521 43.281 40.800 -0.067 0.000 1.125 220 D HN 0.444 nan 8.370 nan 0.000 0.525 221 K N 2.236 122.571 120.400 -0.109 0.000 2.450 221 K HA 0.247 4.567 4.320 -0.000 0.000 0.257 221 K C -0.361 176.228 176.600 -0.019 0.000 0.953 221 K CA -0.717 55.531 56.287 -0.065 0.000 0.844 221 K CB 1.489 33.939 32.500 -0.084 0.000 1.103 221 K HN 0.146 nan 8.250 nan 0.000 0.429 226 E N 4.475 124.766 120.200 0.152 0.000 2.378 226 E HA 0.821 5.171 4.350 -0.000 0.000 0.265 226 E C -2.859 173.801 176.600 0.100 0.000 0.932 226 E CA -2.156 54.324 56.400 0.133 0.000 0.795 226 E CB 2.012 31.775 29.700 0.104 0.000 1.296 226 E HN 0.361 nan 8.360 nan 0.000 0.438 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.138 63.100 0.063 0.000 0.800 227 P CB 0.000 31.733 31.700 0.056 0.000 0.726