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 3flp_1_G DATA FIRST_RESID 1 DATA SEQUENCE AVDIRDVKIS FPGTQNPKFP HLRFMQTLPA VRQLTVcQRI KPFHRNTGYI DATA SEQUENCE FSCATSNQDN QFITSMYVKS DGTLNLGLQV NASSNKYISc PIEIELGQWY DATA SEQUENCE HVcHVWSGVD GRMAVYANGS PcGTMENVGK GHQISAGGTV VIGQEQDKIG DATA SEQUENCE GGFEEQESWS GELSDLQVWD EALTTHQVST VAScNGIRPR GNVISWMEDS DATA SEQUENCE FVADDGVIVG ISHMcSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 V N 2.955 122.872 119.914 0.007 0.000 2.488 2 V HA 0.419 4.539 4.120 -0.000 0.000 0.277 2 V C -0.230 175.864 176.094 0.001 0.000 1.046 2 V CA 0.194 62.494 62.300 0.001 0.000 0.986 2 V CB 0.747 32.571 31.823 0.001 0.000 0.989 2 V HN 0.591 nan 8.190 nan 0.000 0.475 3 D N 2.777 123.177 120.400 0.000 0.000 2.304 3 D HA 0.227 4.867 4.640 -0.000 0.000 0.247 3 D C 1.042 177.356 176.300 0.023 0.000 1.089 3 D CA -0.288 53.719 54.000 0.011 0.000 0.910 3 D CB 1.161 41.969 40.800 0.015 0.000 1.199 3 D HN 0.480 nan 8.370 nan 0.000 0.426 4 I N 2.499 123.083 120.570 0.024 0.000 2.530 4 I HA -0.199 3.971 4.170 -0.000 0.000 0.257 4 I C 1.870 178.049 176.117 0.103 0.000 1.179 4 I CA 0.956 62.272 61.300 0.026 0.000 1.440 4 I CB 0.054 38.049 38.000 -0.007 0.000 1.087 4 I HN 0.454 nan 8.210 nan 0.000 0.440 5 R N 0.181 120.761 120.500 0.135 0.000 2.280 5 R HA -0.093 4.246 4.340 -0.000 0.000 0.207 5 R C 0.881 177.315 176.300 0.224 0.000 1.043 5 R CA 0.840 57.085 56.100 0.242 0.000 1.006 5 R CB -0.089 30.298 30.300 0.144 0.000 0.885 5 R HN 0.372 nan 8.270 nan 0.000 0.467 6 D N -0.062 120.408 120.400 0.117 0.000 2.349 6 D HA 0.036 4.676 4.640 -0.000 0.000 0.214 6 D C -0.070 176.282 176.300 0.085 0.000 1.063 6 D CA 0.179 54.195 54.000 0.027 0.000 0.847 6 D CB 0.531 41.289 40.800 -0.070 0.000 0.933 6 D HN -0.089 nan 8.370 nan 0.000 0.513 7 V N 2.053 122.098 119.914 0.219 0.000 2.740 7 V HA 0.018 4.138 4.120 -0.000 0.000 0.303 7 V C 0.592 176.953 176.094 0.445 0.000 1.054 7 V CA 0.279 62.724 62.300 0.241 0.000 1.106 7 V CB 0.991 32.901 31.823 0.146 0.000 0.957 7 V HN 0.141 nan 8.190 nan 0.000 0.486 8 K N 4.814 125.414 120.400 0.334 0.000 2.395 8 K HA 0.718 5.038 4.320 -0.000 0.000 0.247 8 K C -1.628 175.169 176.600 0.328 0.000 0.973 8 K CA -0.960 55.561 56.287 0.389 0.000 0.828 8 K CB 2.301 35.021 32.500 0.366 0.000 1.272 8 K HN 0.331 nan 8.250 nan 0.000 0.439 9 I N 1.803 122.552 120.570 0.299 0.000 2.465 9 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 9 I C -0.686 175.372 176.117 -0.099 0.000 1.014 9 I CA -0.641 60.691 61.300 0.053 0.000 1.093 9 I CB 1.727 39.709 38.000 -0.030 0.000 1.267 9 I HN 0.675 nan 8.210 nan 0.000 0.431 10 S N 6.115 121.709 115.700 -0.178 0.000 2.442 10 S HA 0.574 5.044 4.470 -0.000 0.000 0.297 10 S C -0.563 173.861 174.600 -0.293 0.000 1.131 10 S CA -0.334 57.798 58.200 -0.113 0.000 1.092 10 S CB 0.559 63.789 63.200 0.050 0.000 0.998 10 S HN 0.263 nan 8.310 nan 0.000 0.478 11 F N 3.988 123.973 119.950 0.058 0.000 2.291 11 F HA 0.343 4.870 4.527 -0.000 0.000 0.368 11 F C -1.681 174.173 175.800 0.091 0.000 1.085 11 F CA -2.053 55.991 58.000 0.073 0.000 1.165 11 F CB 0.808 39.861 39.000 0.089 0.000 1.429 11 F HN 0.423 nan 8.300 nan 0.000 0.503 12 P HA -0.079 nan 4.420 nan 0.000 0.217 12 P C 0.352 177.764 177.300 0.187 0.000 1.162 12 P CA 1.522 64.741 63.100 0.198 0.000 0.901 12 P CB 0.258 32.020 31.700 0.104 0.000 0.793 13 G N -3.768 105.128 108.800 0.160 0.000 2.368 13 G HA2 0.297 4.257 3.960 -0.000 0.000 0.301 13 G HA3 0.297 4.257 3.960 -0.000 0.000 0.301 13 G C -1.423 173.526 174.900 0.081 0.000 1.640 13 G CA -0.692 44.481 45.100 0.122 0.000 0.941 13 G HN -0.142 nan 8.290 nan 0.000 0.695 14 T N 0.713 115.305 114.554 0.063 0.000 2.859 14 T HA 0.732 5.082 4.350 -0.000 0.000 0.281 14 T C -0.207 174.444 174.700 -0.082 0.000 1.005 14 T CA -0.298 61.800 62.100 -0.003 0.000 1.025 14 T CB 1.722 70.638 68.868 0.079 0.000 0.977 14 T HN 0.699 nan 8.240 nan 0.000 0.458 15 Q N 2.920 122.591 119.800 -0.215 0.000 2.487 15 Q HA 0.144 4.484 4.340 -0.000 0.000 0.234 15 Q C -1.002 174.787 176.000 -0.351 0.000 0.828 15 Q CA -0.628 55.054 55.803 -0.203 0.000 0.907 15 Q CB 0.896 29.568 28.738 -0.109 0.000 1.462 15 Q HN 0.620 nan 8.270 nan 0.000 0.442 16 N N 4.615 123.082 118.700 -0.389 0.000 2.138 16 N HA -0.066 4.674 4.740 -0.000 0.000 0.271 16 N C -1.638 173.767 175.510 -0.175 0.000 1.272 16 N CA 0.154 52.992 53.050 -0.353 0.000 0.819 16 N CB 0.894 39.384 38.487 0.005 0.000 1.052 16 N HN 0.538 nan 8.380 nan 0.000 0.479 17 P HA 0.075 nan 4.420 nan 0.000 0.257 17 P C -0.274 176.911 177.300 -0.192 0.000 1.325 17 P CA 0.267 63.336 63.100 -0.053 0.000 0.850 17 P CB 0.176 31.932 31.700 0.093 0.000 1.324 18 K N 1.099 121.264 120.400 -0.392 0.000 2.262 18 K HA 0.303 4.623 4.320 -0.000 0.000 0.282 18 K C -1.247 175.075 176.600 -0.463 0.000 1.066 18 K CA -0.549 55.594 56.287 -0.241 0.000 0.901 18 K CB 0.180 32.614 32.500 -0.111 0.000 1.089 18 K HN -0.145 nan 8.250 nan 0.000 0.476 19 F N 6.628 126.697 119.950 0.199 0.000 2.564 19 F HA 0.269 4.796 4.527 -0.000 0.000 0.368 19 F C -2.017 173.941 175.800 0.263 0.000 1.127 19 F CA -2.289 55.828 58.000 0.195 0.000 1.170 19 F CB 1.266 40.398 39.000 0.221 0.000 1.397 19 F HN 0.402 nan 8.300 nan 0.000 0.493 20 P HA 0.028 nan 4.420 nan 0.000 0.264 20 P C -0.616 176.981 177.300 0.496 0.000 1.193 20 P CA 0.861 64.172 63.100 0.352 0.000 0.763 20 P CB 0.729 32.609 31.700 0.301 0.000 0.810 21 H N 1.686 120.942 119.070 0.311 0.000 2.917 21 H HA 0.501 5.057 4.556 -0.000 0.000 0.299 21 H C -1.832 173.668 175.328 0.286 0.000 1.418 21 H CA -0.982 55.245 56.048 0.297 0.000 1.138 21 H CB 0.350 30.069 29.762 -0.070 0.000 1.830 21 H HN 0.201 nan 8.280 nan 0.000 0.514 22 L N 1.025 122.403 121.223 0.257 0.000 2.354 22 L HA 0.634 4.974 4.340 -0.000 0.000 0.269 22 L C -0.050 176.924 176.870 0.173 0.000 1.005 22 L CA -0.851 54.033 54.840 0.074 0.000 0.819 22 L CB 2.620 44.603 42.059 -0.127 0.000 1.311 22 L HN 0.577 nan 8.230 nan 0.000 0.423 23 R N 1.717 122.298 120.500 0.134 0.000 2.502 23 R HA 0.459 4.799 4.340 -0.000 0.000 0.298 23 R C -1.492 174.887 176.300 0.132 0.000 1.018 23 R CA -0.585 55.642 56.100 0.211 0.000 0.899 23 R CB 1.269 31.743 30.300 0.291 0.000 1.181 23 R HN 0.337 nan 8.270 nan 0.000 0.444 24 F N 4.472 124.516 119.950 0.157 0.000 2.484 24 F HA 0.055 4.582 4.527 -0.000 0.000 0.360 24 F C 1.821 177.692 175.800 0.118 0.000 1.101 24 F CA -0.169 57.934 58.000 0.172 0.000 1.251 24 F CB 0.746 39.819 39.000 0.123 0.000 1.132 24 F HN 0.441 nan 8.300 nan 0.000 0.570 25 M N 0.690 120.430 119.600 0.233 0.000 2.159 25 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 25 M C 0.718 177.098 176.300 0.134 0.000 1.063 25 M CA 1.313 56.697 55.300 0.139 0.000 1.110 25 M CB -0.779 31.867 32.600 0.077 0.000 1.374 25 M HN 0.599 nan 8.290 nan 0.000 0.411 26 Q N 1.628 121.528 119.800 0.166 0.000 2.271 26 Q HA 0.222 4.562 4.340 -0.000 0.000 0.258 26 Q C -0.478 175.584 176.000 0.104 0.000 0.936 26 Q CA -0.382 55.489 55.803 0.113 0.000 0.909 26 Q CB 1.509 30.305 28.738 0.097 0.000 1.253 26 Q HN 0.370 nan 8.270 nan 0.000 0.440 27 T N 1.016 115.612 114.554 0.070 0.000 2.860 27 T HA 0.350 4.700 4.350 -0.000 0.000 0.299 27 T C 0.529 175.248 174.700 0.032 0.000 1.045 27 T CA -0.692 61.439 62.100 0.051 0.000 1.071 27 T CB 0.485 69.378 68.868 0.041 0.000 0.985 27 T HN 0.517 nan 8.240 nan 0.000 0.537 28 L N 2.564 123.799 121.223 0.019 0.000 2.453 28 L HA 0.419 4.759 4.340 -0.000 0.000 0.261 28 L C -1.552 175.327 176.870 0.015 0.000 1.179 28 L CA -2.200 52.645 54.840 0.009 0.000 0.813 28 L CB 0.266 42.328 42.059 0.005 0.000 1.110 28 L HN 0.578 nan 8.230 nan 0.000 0.466 29 P HA 0.218 nan 4.420 nan 0.000 0.284 29 P C -1.109 176.201 177.300 0.017 0.000 1.292 29 P CA -0.586 62.522 63.100 0.014 0.000 0.800 29 P CB 0.903 32.610 31.700 0.012 0.000 1.188 30 A N 0.181 123.011 122.820 0.016 0.000 2.462 30 A HA 0.483 4.803 4.320 -0.000 0.000 0.243 30 A C 0.309 177.906 177.584 0.022 0.000 1.076 30 A CA -0.054 51.992 52.037 0.017 0.000 0.773 30 A CB -0.518 18.487 19.000 0.008 0.000 1.010 30 A HN 0.454 nan 8.150 nan 0.000 0.493 31 V N 0.469 120.406 119.914 0.040 0.000 3.049 31 V HA 0.775 4.895 4.120 -0.000 0.000 0.309 31 V C 0.256 176.405 176.094 0.091 0.000 1.148 31 V CA -0.590 61.744 62.300 0.057 0.000 0.990 31 V CB 1.831 33.696 31.823 0.071 0.000 1.039 31 V HN 1.077 nan 8.190 nan 0.000 0.430 32 R N 1.122 121.642 120.500 0.035 0.000 2.437 32 R HA 0.545 4.885 4.340 -0.000 0.000 0.257 32 R C 0.102 176.258 176.300 -0.240 0.000 0.927 32 R CA -0.379 55.705 56.100 -0.027 0.000 1.078 32 R CB 0.591 30.851 30.300 -0.068 0.000 1.161 32 R HN 0.816 nan 8.270 nan 0.000 0.529 33 Q N 0.653 120.386 119.800 -0.112 0.000 2.418 33 Q HA 0.538 4.878 4.340 -0.000 0.000 0.282 33 Q C -2.088 173.961 176.000 0.082 0.000 1.044 33 Q CA -1.082 54.607 55.803 -0.189 0.000 0.813 33 Q CB 2.864 31.496 28.738 -0.176 0.000 1.428 33 Q HN 0.056 nan 8.270 nan 0.000 0.402 34 L N 0.333 121.668 121.223 0.187 0.000 2.549 34 L HA 0.549 4.889 4.340 -0.000 0.000 0.259 34 L C -1.636 175.309 176.870 0.125 0.000 0.934 34 L CA 0.157 55.047 54.840 0.083 0.000 0.865 34 L CB 2.818 44.760 42.059 -0.196 0.000 1.352 34 L HN 0.658 nan 8.230 nan 0.000 0.410 35 T N 3.498 118.112 114.554 0.101 0.000 2.840 35 T HA 0.667 5.017 4.350 -0.000 0.000 0.287 35 T C -1.128 173.651 174.700 0.133 0.000 0.991 35 T CA -0.392 61.812 62.100 0.172 0.000 0.964 35 T CB 1.513 70.498 68.868 0.195 0.000 0.954 35 T HN 0.272 nan 8.240 nan 0.000 0.438 36 V N 3.200 123.146 119.914 0.054 0.000 2.378 36 V HA 0.451 4.571 4.120 -0.000 0.000 0.288 36 V C -0.166 175.950 176.094 0.037 0.000 1.016 36 V CA -0.728 61.507 62.300 -0.109 0.000 0.840 36 V CB 1.082 32.629 31.823 -0.459 0.000 0.994 36 V HN 1.012 nan 8.190 nan 0.000 0.431 37 c N 5.435 124.076 118.600 0.068 0.000 2.561 37 c HA 0.958 5.528 4.570 -0.000 0.000 0.319 37 c C -0.284 173.735 174.090 -0.119 0.000 1.198 37 c CA -0.472 55.893 56.329 0.060 0.000 1.665 37 c CB 1.554 44.263 42.510 0.331 0.000 2.258 37 c HN 0.971 nan 8.230 nan 0.000 0.493 38 Q N 1.695 121.290 119.800 -0.342 0.000 2.776 38 Q HA 0.414 4.754 4.340 -0.000 0.000 0.289 38 Q C -2.011 173.747 176.000 -0.404 0.000 0.912 38 Q CA -0.769 54.830 55.803 -0.341 0.000 0.789 38 Q CB 1.124 29.689 28.738 -0.289 0.000 1.498 38 Q HN 0.786 nan 8.270 nan 0.000 0.408 39 R N 1.219 121.594 120.500 -0.208 0.000 2.294 39 R HA 0.740 5.080 4.340 -0.000 0.000 0.319 39 R C -0.082 176.383 176.300 0.276 0.000 0.984 39 R CA -0.324 55.786 56.100 0.017 0.000 0.861 39 R CB 1.015 31.278 30.300 -0.063 0.000 1.104 39 R HN 0.651 nan 8.270 nan 0.000 0.451 40 I N -1.558 119.242 120.570 0.383 0.000 2.730 40 I HA 0.516 4.686 4.170 -0.000 0.000 0.298 40 I C -0.994 175.264 176.117 0.235 0.000 1.089 40 I CA -1.005 60.491 61.300 0.327 0.000 1.041 40 I CB 2.442 40.488 38.000 0.076 0.000 1.235 40 I HN 0.434 nan 8.210 nan 0.000 0.423 41 K N 6.430 126.749 120.400 -0.135 0.000 2.575 41 K HA 0.509 4.829 4.320 -0.000 0.000 0.236 41 K C -2.796 173.624 176.600 -0.300 0.000 0.976 41 K CA -1.713 54.315 56.287 -0.433 0.000 0.985 41 K CB 1.720 33.504 32.500 -1.194 0.000 1.198 41 K HN 0.433 nan 8.250 nan 0.000 0.464 42 P HA 0.057 nan 4.420 nan 0.000 0.275 42 P C -0.264 176.887 177.300 -0.247 0.000 1.227 42 P CA -0.334 62.621 63.100 -0.242 0.000 0.781 42 P CB 0.516 32.253 31.700 0.061 0.000 0.906 43 F N 0.804 120.428 119.950 -0.545 0.000 2.731 43 F HA 0.128 4.655 4.527 -0.000 0.000 0.298 43 F C 1.241 176.916 175.800 -0.210 0.000 1.106 43 F CA 0.269 58.064 58.000 -0.341 0.000 1.329 43 F CB -0.728 38.081 39.000 -0.318 0.000 1.100 43 F HN 0.454 nan 8.300 nan 0.000 0.592 44 H N -4.208 114.853 119.070 -0.016 0.000 3.012 44 H HA 0.542 5.098 4.556 -0.000 0.000 0.367 44 H C 0.598 175.935 175.328 0.015 0.000 1.211 44 H CA -1.232 54.811 56.048 -0.007 0.000 1.139 44 H CB 0.730 30.476 29.762 -0.027 0.000 1.838 44 H HN -0.238 nan 8.280 nan 0.000 0.550 45 R N 0.352 120.989 120.500 0.228 0.000 2.119 45 R HA -0.011 4.329 4.340 -0.000 0.000 0.222 45 R C 0.200 176.636 176.300 0.225 0.000 1.088 45 R CA 0.602 56.811 56.100 0.182 0.000 0.984 45 R CB -0.115 30.251 30.300 0.109 0.000 0.884 45 R HN 0.779 nan 8.270 nan 0.000 0.447 46 N N 1.425 120.236 118.700 0.185 0.000 2.416 46 N HA -0.050 4.690 4.740 -0.000 0.000 0.246 46 N C -0.461 175.162 175.510 0.189 0.000 1.260 46 N CA 0.260 53.355 53.050 0.076 0.000 0.897 46 N CB 0.241 38.679 38.487 -0.082 0.000 1.110 46 N HN -0.221 nan 8.380 nan 0.000 0.439 47 T N 0.097 114.701 114.554 0.083 0.000 2.933 47 T HA 0.355 4.705 4.350 -0.000 0.000 0.306 47 T C 0.647 175.461 174.700 0.189 0.000 1.045 47 T CA 0.207 62.385 62.100 0.130 0.000 1.143 47 T CB 0.176 69.037 68.868 -0.012 0.000 1.003 47 T HN 0.703 nan 8.240 nan 0.000 0.540 48 G N 1.554 110.492 108.800 0.231 0.000 2.719 48 G HA2 0.549 4.509 3.960 -0.000 0.000 0.298 48 G HA3 0.549 4.509 3.960 -0.000 0.000 0.298 48 G C -1.858 173.110 174.900 0.113 0.000 1.411 48 G CA -0.767 44.548 45.100 0.359 0.000 0.991 48 G HN 0.574 nan 8.290 nan 0.000 0.509 49 Y N 1.566 121.983 120.300 0.194 0.000 2.326 49 Y HA 0.414 4.964 4.550 -0.000 0.000 0.337 49 Y C 1.353 177.220 175.900 -0.055 0.000 1.023 49 Y CA -0.557 57.572 58.100 0.048 0.000 1.143 49 Y CB 1.663 40.141 38.460 0.030 0.000 1.183 49 Y HN 0.394 nan 8.280 nan 0.000 0.485 50 I N 1.430 121.937 120.570 -0.105 0.000 2.522 50 I HA -0.041 4.129 4.170 -0.000 0.000 0.240 50 I C 0.055 176.117 176.117 -0.093 0.000 1.078 50 I CA 0.509 61.628 61.300 -0.301 0.000 1.422 50 I CB 0.237 37.899 38.000 -0.564 0.000 1.188 50 I HN 0.359 nan 8.210 nan 0.000 0.442 51 F N 1.815 121.669 119.950 -0.160 0.000 2.388 51 F HA 0.469 4.996 4.527 -0.000 0.000 0.358 51 F C 0.061 175.875 175.800 0.023 0.000 1.122 51 F CA -0.673 57.291 58.000 -0.059 0.000 1.056 51 F CB 1.219 40.186 39.000 -0.056 0.000 1.155 51 F HN -0.234 nan 8.300 nan 0.000 0.461 52 S N 6.621 122.221 115.700 -0.166 0.000 2.552 52 S HA 0.563 5.032 4.470 -0.000 0.000 0.314 52 S C -1.285 173.212 174.600 -0.171 0.000 1.099 52 S CA -0.536 57.627 58.200 -0.062 0.000 1.070 52 S CB 0.827 63.999 63.200 -0.046 0.000 0.998 52 S HN 0.854 nan 8.310 nan 0.000 0.474 53 C N 5.193 124.497 119.300 0.007 0.000 2.345 53 C HA 0.924 5.384 4.460 -0.000 0.000 0.323 53 C C 0.023 175.036 174.990 0.039 0.000 1.276 53 C CA -0.013 59.012 59.018 0.012 0.000 1.543 53 C CB -0.302 27.534 27.740 0.161 0.000 2.211 53 C HN 1.090 nan 8.230 nan 0.000 0.493 54 A N 4.338 127.166 122.820 0.014 0.000 2.475 54 A HA 0.919 5.239 4.320 -0.000 0.000 0.301 54 A C -0.117 177.477 177.584 0.017 0.000 1.059 54 A CA -0.197 51.847 52.037 0.012 0.000 0.710 54 A CB 1.617 20.610 19.000 -0.010 0.000 1.288 54 A HN 1.127 nan 8.150 nan 0.000 0.408 55 T N -1.679 112.887 114.554 0.020 0.000 2.940 55 T HA 0.527 4.877 4.350 -0.000 0.000 0.288 55 T C 1.230 175.934 174.700 0.008 0.000 1.045 55 T CA 0.273 62.385 62.100 0.021 0.000 1.018 55 T CB 1.363 70.252 68.868 0.035 0.000 1.151 55 T HN 0.997 nan 8.240 nan 0.000 0.529 56 S N 1.225 116.929 115.700 0.007 0.000 2.374 56 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 56 S C 1.551 176.149 174.600 -0.003 0.000 1.037 56 S CA 2.253 60.452 58.200 -0.002 0.000 1.024 56 S CB -0.976 62.225 63.200 0.002 0.000 0.861 56 S HN 0.880 nan 8.310 nan 0.000 0.456 57 N N 0.138 118.842 118.700 0.006 0.000 2.280 57 N HA 0.175 4.915 4.740 -0.000 0.000 0.192 57 N C 0.071 175.584 175.510 0.005 0.000 1.109 57 N CA 0.025 53.079 53.050 0.006 0.000 0.855 57 N CB 0.104 38.600 38.487 0.015 0.000 0.974 57 N HN 0.360 nan 8.380 nan 0.000 0.482 58 Q N 0.982 120.786 119.800 0.007 0.000 2.709 58 Q HA 0.135 4.475 4.340 -0.000 0.000 0.232 58 Q C -0.705 175.290 176.000 -0.008 0.000 0.856 58 Q CA -0.461 55.342 55.803 0.001 0.000 0.788 58 Q CB 0.701 29.453 28.738 0.023 0.000 1.386 58 Q HN 0.203 nan 8.270 nan 0.000 0.453 59 D N 1.704 122.087 120.400 -0.029 0.000 2.310 59 D HA -0.084 4.556 4.640 -0.000 0.000 0.212 59 D C -0.396 175.877 176.300 -0.044 0.000 0.965 59 D CA 0.467 54.443 54.000 -0.040 0.000 0.879 59 D CB 0.327 41.091 40.800 -0.061 0.000 0.921 59 D HN 0.333 nan 8.370 nan 0.000 0.510 60 N N 0.715 119.387 118.700 -0.048 0.000 2.699 60 N HA 0.072 4.812 4.740 -0.000 0.000 0.317 60 N C 1.032 176.515 175.510 -0.045 0.000 1.661 60 N CA -0.277 52.736 53.050 -0.062 0.000 0.979 60 N CB 1.012 39.444 38.487 -0.092 0.000 1.329 60 N HN 0.064 nan 8.380 nan 0.000 0.497 61 Q N -0.338 119.471 119.800 0.015 0.000 2.046 61 Q HA 0.047 4.387 4.340 -0.000 0.000 0.200 61 Q C -0.293 175.762 176.000 0.090 0.000 0.975 61 Q CA 1.093 56.937 55.803 0.069 0.000 0.836 61 Q CB 0.209 29.023 28.738 0.125 0.000 0.896 61 Q HN 0.429 nan 8.270 nan 0.000 0.428 62 F N -0.178 119.733 119.950 -0.065 0.000 2.651 62 F HA 0.394 4.921 4.527 -0.000 0.000 0.329 62 F C -1.641 174.172 175.800 0.022 0.000 1.186 62 F CA -0.824 57.123 58.000 -0.088 0.000 1.046 62 F CB 1.131 40.102 39.000 -0.048 0.000 1.296 62 F HN -0.182 nan 8.300 nan 0.000 0.497 63 I N 4.585 125.011 120.570 -0.239 0.000 2.571 63 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 63 I C -0.552 175.458 176.117 -0.179 0.000 1.115 63 I CA -0.872 60.411 61.300 -0.028 0.000 1.045 63 I CB 2.298 40.321 38.000 0.037 0.000 1.238 63 I HN 0.587 nan 8.210 nan 0.000 0.424 64 T N 1.640 116.133 114.554 -0.101 0.000 2.929 64 T HA 0.855 5.205 4.350 -0.000 0.000 0.284 64 T C -0.062 174.530 174.700 -0.180 0.000 1.014 64 T CA -0.544 61.343 62.100 -0.354 0.000 1.051 64 T CB 1.886 70.323 68.868 -0.718 0.000 1.028 64 T HN 0.824 nan 8.240 nan 0.000 0.485 65 S N 1.284 116.870 115.700 -0.191 0.000 2.643 65 S HA 0.792 5.262 4.470 -0.000 0.000 0.270 65 S C -0.944 173.664 174.600 0.013 0.000 1.166 65 S CA -1.109 56.977 58.200 -0.190 0.000 0.815 65 S CB 1.460 64.362 63.200 -0.497 0.000 1.139 65 S HN 1.450 nan 8.310 nan 0.000 0.472 66 M N -0.145 119.495 119.600 0.066 0.000 2.773 66 M HA 0.887 5.366 4.480 -0.000 0.000 0.270 66 M C -2.092 174.338 176.300 0.217 0.000 1.238 66 M CA -0.971 54.397 55.300 0.113 0.000 0.832 66 M CB 1.856 34.490 32.600 0.058 0.000 1.672 66 M HN 1.293 nan 8.290 nan 0.000 0.480 67 Y N -1.769 118.552 120.300 0.034 0.000 2.662 67 Y HA 0.751 5.301 4.550 -0.000 0.000 0.334 67 Y C -2.463 173.419 175.900 -0.028 0.000 1.185 67 Y CA -1.417 56.686 58.100 0.005 0.000 1.074 67 Y CB 0.656 39.071 38.460 -0.074 0.000 1.330 67 Y HN 0.593 nan 8.280 nan 0.000 0.458 68 V N 3.678 123.723 119.914 0.219 0.000 2.398 68 V HA 0.397 4.517 4.120 -0.000 0.000 0.286 68 V C 0.007 176.209 176.094 0.180 0.000 1.026 68 V CA -1.123 61.228 62.300 0.085 0.000 0.868 68 V CB 1.267 33.122 31.823 0.053 0.000 0.982 68 V HN 0.747 nan 8.190 nan 0.000 0.443 69 K N 2.261 122.720 120.400 0.099 0.000 2.149 69 K HA 0.235 4.555 4.320 -0.000 0.000 0.245 69 K C 1.333 177.969 176.600 0.061 0.000 1.024 69 K CA -0.215 56.146 56.287 0.122 0.000 0.899 69 K CB 0.453 32.992 32.500 0.064 0.000 1.038 69 K HN 0.650 nan 8.250 nan 0.000 0.496 70 S N 1.536 117.262 115.700 0.044 0.000 2.387 70 S HA -0.162 4.308 4.470 -0.000 0.000 0.230 70 S C 1.136 175.746 174.600 0.017 0.000 1.035 70 S CA 1.889 60.103 58.200 0.023 0.000 1.014 70 S CB -0.325 62.882 63.200 0.012 0.000 0.836 70 S HN 0.708 nan 8.310 nan 0.000 0.466 71 D N 0.186 120.594 120.400 0.013 0.000 2.336 71 D HA 0.159 4.799 4.640 -0.000 0.000 0.229 71 D C 1.274 177.577 176.300 0.003 0.000 1.061 71 D CA 0.774 54.778 54.000 0.006 0.000 0.875 71 D CB -0.293 40.508 40.800 0.002 0.000 0.904 71 D HN 0.498 nan 8.370 nan 0.000 0.525 72 G N 0.347 109.150 108.800 0.005 0.000 2.176 72 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.253 72 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.253 72 G C 0.422 175.303 174.900 -0.032 0.000 0.979 72 G CA 0.254 45.352 45.100 -0.003 0.000 0.641 72 G HN 0.412 nan 8.290 nan 0.000 0.530 73 T N 1.238 115.769 114.554 -0.039 0.000 2.901 73 T HA 0.452 4.802 4.350 -0.000 0.000 0.301 73 T C 0.406 175.031 174.700 -0.124 0.000 1.012 73 T CA 0.075 62.131 62.100 -0.074 0.000 1.135 73 T CB 1.455 70.286 68.868 -0.063 0.000 0.936 73 T HN 0.667 nan 8.240 nan 0.000 0.539 74 L N 4.263 125.390 121.223 -0.160 0.000 2.367 74 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 74 L C -0.107 176.610 176.870 -0.255 0.000 1.129 74 L CA -0.042 54.671 54.840 -0.211 0.000 0.839 74 L CB 0.497 42.423 42.059 -0.222 0.000 1.133 74 L HN 0.464 nan 8.230 nan 0.000 0.453 75 N N 4.183 122.650 118.700 -0.389 0.000 2.399 75 N HA 0.531 5.270 4.740 -0.000 0.000 0.284 75 N C -1.655 173.694 175.510 -0.269 0.000 1.025 75 N CA -0.311 52.458 53.050 -0.469 0.000 0.885 75 N CB 1.261 39.080 38.487 -1.114 0.000 1.339 75 N HN 0.587 nan 8.380 nan 0.000 0.487 76 L N 1.639 122.813 121.223 -0.081 0.000 2.296 76 L HA 0.741 5.081 4.340 -0.000 0.000 0.286 76 L C 0.846 177.773 176.870 0.094 0.000 1.023 76 L CA -0.927 53.916 54.840 0.005 0.000 0.812 76 L CB 1.776 43.721 42.059 -0.190 0.000 1.223 76 L HN 0.497 nan 8.230 nan 0.000 0.421 77 G N 2.652 111.510 108.800 0.097 0.000 2.473 77 G HA2 0.716 4.676 3.960 -0.000 0.000 0.321 77 G HA3 0.716 4.676 3.960 -0.000 0.000 0.321 77 G C -1.832 172.935 174.900 -0.223 0.000 1.200 77 G CA -0.417 44.419 45.100 -0.441 0.000 0.963 77 G HN 0.352 nan 8.290 nan 0.000 0.483 78 L N -0.312 120.702 121.223 -0.349 0.000 2.445 78 L HA 0.705 5.045 4.340 -0.000 0.000 0.262 78 L C -0.736 175.915 176.870 -0.366 0.000 0.974 78 L CA -0.677 53.967 54.840 -0.328 0.000 0.822 78 L CB 2.442 44.358 42.059 -0.238 0.000 1.339 78 L HN 0.636 nan 8.230 nan 0.000 0.409 79 Q N 3.338 122.892 119.800 -0.410 0.000 2.323 79 Q HA 0.771 5.111 4.340 -0.000 0.000 0.271 79 Q C -2.172 173.565 176.000 -0.439 0.000 1.048 79 Q CA -0.699 54.913 55.803 -0.319 0.000 0.792 79 Q CB 2.330 30.968 28.738 -0.167 0.000 1.280 79 Q HN 0.602 nan 8.270 nan 0.000 0.441 80 V N 4.327 124.005 119.914 -0.393 0.000 2.588 80 V HA 0.316 4.436 4.120 -0.000 0.000 0.304 80 V C -0.128 175.762 176.094 -0.340 0.000 1.042 80 V CA -0.694 61.343 62.300 -0.438 0.000 0.877 80 V CB 1.526 32.978 31.823 -0.617 0.000 0.996 80 V HN 1.053 nan 8.190 nan 0.000 0.425 81 N N 4.108 122.607 118.700 -0.335 0.000 2.705 81 N HA -0.249 4.491 4.740 -0.000 0.000 0.255 81 N C 0.668 176.040 175.510 -0.230 0.000 1.008 81 N CA 1.488 54.310 53.050 -0.379 0.000 0.742 81 N CB -0.776 37.186 38.487 -0.875 0.000 0.906 81 N HN 1.922 nan 8.380 nan 0.000 0.541 82 A N -1.584 121.140 122.820 -0.161 0.000 2.826 82 A HA -0.251 4.069 4.320 -0.000 0.000 0.274 82 A C 1.104 178.626 177.584 -0.104 0.000 1.443 82 A CA 1.677 53.646 52.037 -0.114 0.000 0.833 82 A CB -2.433 16.515 19.000 -0.087 0.000 1.023 82 A HN 1.876 nan 8.150 nan 0.000 0.600 83 S N 0.079 115.702 115.700 -0.128 0.000 2.640 83 S HA 0.649 5.119 4.470 -0.000 0.000 0.262 83 S C 0.714 175.269 174.600 -0.074 0.000 1.232 83 S CA 0.207 58.349 58.200 -0.096 0.000 0.988 83 S CB 0.736 63.871 63.200 -0.108 0.000 1.034 83 S HN 2.036 nan 8.310 nan 0.000 0.569 84 S N 0.595 116.265 115.700 -0.050 0.000 2.614 84 S HA 0.278 4.748 4.470 -0.000 0.000 0.265 84 S C -0.130 174.437 174.600 -0.056 0.000 1.303 84 S CA -0.906 57.279 58.200 -0.025 0.000 1.000 84 S CB -0.276 62.923 63.200 -0.001 0.000 0.935 84 S HN 0.687 nan 8.310 nan 0.000 0.551 85 N N 2.008 120.688 118.700 -0.033 0.000 2.475 85 N HA 0.171 4.911 4.740 -0.000 0.000 0.267 85 N C -0.631 174.734 175.510 -0.242 0.000 1.169 85 N CA 0.016 52.967 53.050 -0.165 0.000 0.947 85 N CB 0.481 38.912 38.487 -0.094 0.000 1.061 85 N HN 0.485 nan 8.380 nan 0.000 0.466 86 K N 2.856 123.046 120.400 -0.350 0.000 2.213 86 K HA 0.311 4.630 4.320 -0.000 0.000 0.270 86 K C -0.687 175.670 176.600 -0.406 0.000 1.002 86 K CA -0.424 55.721 56.287 -0.236 0.000 0.868 86 K CB 0.805 33.223 32.500 -0.137 0.000 1.093 86 K HN 0.409 nan 8.250 nan 0.000 0.454 87 Y N 1.855 122.157 120.300 0.002 0.000 2.409 87 Y HA 0.497 5.047 4.550 -0.000 0.000 0.339 87 Y C 0.330 176.196 175.900 -0.057 0.000 1.033 87 Y CA -0.781 57.304 58.100 -0.025 0.000 1.094 87 Y CB 1.562 40.029 38.460 0.012 0.000 1.210 87 Y HN 0.336 nan 8.280 nan 0.000 0.456 88 I N 1.963 122.569 120.570 0.060 0.000 2.466 88 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 88 I C -0.383 175.698 176.117 -0.061 0.000 1.026 88 I CA -0.724 60.562 61.300 -0.023 0.000 1.078 88 I CB 1.985 39.935 38.000 -0.083 0.000 1.249 88 I HN 0.494 nan 8.210 nan 0.000 0.429 89 S N 4.793 120.452 115.700 -0.068 0.000 2.565 89 S HA 0.384 4.854 4.470 -0.000 0.000 0.274 89 S C -0.495 174.043 174.600 -0.104 0.000 1.309 89 S CA -0.293 57.847 58.200 -0.100 0.000 1.043 89 S CB 0.446 63.599 63.200 -0.077 0.000 0.939 89 S HN 0.680 nan 8.310 nan 0.000 0.504 90 c N 6.315 124.846 118.600 -0.116 0.000 2.351 90 c HA 0.538 5.108 4.570 -0.000 0.000 0.326 90 c C -1.906 172.136 174.090 -0.080 0.000 1.272 90 c CA -1.391 54.877 56.329 -0.102 0.000 1.650 90 c CB 1.315 43.758 42.510 -0.110 0.000 2.257 90 c HN 0.716 nan 8.230 nan 0.000 0.505 91 P HA 0.216 nan 4.420 nan 0.000 0.231 91 P C -0.652 176.633 177.300 -0.025 0.000 1.756 91 P CA 0.438 63.515 63.100 -0.038 0.000 0.990 91 P CB -0.143 31.540 31.700 -0.028 0.000 1.973 92 I N -1.077 119.469 120.570 -0.042 0.000 2.644 92 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 92 I C -0.857 175.227 176.117 -0.056 0.000 1.180 92 I CA -1.359 59.925 61.300 -0.028 0.000 1.040 92 I CB 2.513 40.498 38.000 -0.025 0.000 1.255 92 I HN -0.134 nan 8.210 nan 0.000 0.422 93 E N 7.359 127.551 120.200 -0.014 0.000 2.259 93 E HA 0.346 4.696 4.350 -0.000 0.000 0.281 93 E C -0.723 175.862 176.600 -0.025 0.000 1.037 93 E CA -0.533 55.858 56.400 -0.014 0.000 0.854 93 E CB 1.087 30.801 29.700 0.023 0.000 1.051 93 E HN 0.376 nan 8.360 nan 0.000 0.409 94 I N 3.161 123.679 120.570 -0.087 0.000 2.365 94 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 94 I C 0.346 176.502 176.117 0.066 0.000 1.004 94 I CA -0.134 61.089 61.300 -0.128 0.000 1.311 94 I CB 0.887 38.745 38.000 -0.237 0.000 1.401 94 I HN 0.468 nan 8.210 nan 0.000 0.491 95 E N 6.668 127.009 120.200 0.235 0.000 2.114 95 E HA 0.383 4.733 4.350 -0.000 0.000 0.266 95 E C -0.697 176.025 176.600 0.202 0.000 0.896 95 E CA -0.729 55.782 56.400 0.186 0.000 0.750 95 E CB 1.922 31.728 29.700 0.176 0.000 1.121 95 E HN 0.420 nan 8.360 nan 0.000 0.413 96 L N 1.868 123.168 121.223 0.129 0.000 2.559 96 L HA 0.018 4.358 4.340 -0.000 0.000 0.282 96 L C 1.438 178.373 176.870 0.108 0.000 1.232 96 L CA 0.947 55.859 54.840 0.119 0.000 0.885 96 L CB -0.030 42.082 42.059 0.088 0.000 1.131 96 L HN 1.028 nan 8.230 nan 0.000 0.498 97 G N 1.286 110.151 108.800 0.109 0.000 2.194 97 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.236 97 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.236 97 G C 0.180 175.046 174.900 -0.056 0.000 0.987 97 G CA -0.464 44.674 45.100 0.062 0.000 0.635 97 G HN 0.504 nan 8.290 nan 0.000 0.520 98 Q N -0.818 118.960 119.800 -0.037 0.000 2.257 98 Q HA 0.583 4.923 4.340 -0.000 0.000 0.262 98 Q C -0.332 175.459 176.000 -0.347 0.000 0.997 98 Q CA -0.709 54.996 55.803 -0.162 0.000 0.873 98 Q CB 1.056 29.715 28.738 -0.132 0.000 1.312 98 Q HN 0.387 nan 8.270 nan 0.000 0.450 99 W N 1.210 122.309 121.300 -0.336 0.000 2.251 99 W HA 0.362 5.022 4.660 -0.000 0.000 0.329 99 W C -0.498 175.630 176.519 -0.650 0.000 1.234 99 W CA 0.015 57.185 57.345 -0.291 0.000 1.228 99 W CB 0.638 30.026 29.460 -0.121 0.000 1.135 99 W HN 0.413 nan 8.180 nan 0.000 0.576 100 Y N 0.770 121.296 120.300 0.376 0.000 2.544 100 Y HA 0.178 4.727 4.550 -0.000 0.000 0.342 100 Y C -0.252 175.783 175.900 0.225 0.000 1.062 100 Y CA -1.403 56.840 58.100 0.239 0.000 1.023 100 Y CB 1.494 40.046 38.460 0.153 0.000 1.308 100 Y HN 0.307 nan 8.280 nan 0.000 0.457 101 H N 2.521 121.746 119.070 0.257 0.000 2.488 101 H HA 0.718 5.273 4.556 -0.000 0.000 0.322 101 H C -1.578 173.840 175.328 0.150 0.000 1.078 101 H CA -0.297 55.846 56.048 0.157 0.000 1.260 101 H CB 1.219 31.034 29.762 0.088 0.000 1.425 101 H HN 0.522 nan 8.280 nan 0.000 0.471 102 V N 5.132 124.931 119.914 -0.193 0.000 2.656 102 V HA 0.296 4.416 4.120 -0.000 0.000 0.307 102 V C -0.404 175.662 176.094 -0.047 0.000 1.051 102 V CA -0.670 61.616 62.300 -0.023 0.000 0.893 102 V CB 1.880 33.701 31.823 -0.004 0.000 0.999 102 V HN 0.889 nan 8.190 nan 0.000 0.426 103 c N 3.782 122.455 118.600 0.123 0.000 2.686 103 c HA 0.727 5.297 4.570 -0.000 0.000 0.318 103 c C -1.046 173.160 174.090 0.193 0.000 1.160 103 c CA -0.440 56.002 56.329 0.189 0.000 1.396 103 c CB 1.167 43.804 42.510 0.212 0.000 1.924 103 c HN 1.015 nan 8.230 nan 0.000 0.471 104 H N 2.315 121.457 119.070 0.120 0.000 2.481 104 H HA 0.612 5.167 4.556 -0.000 0.000 0.333 104 H C -0.484 174.977 175.328 0.221 0.000 1.066 104 H CA -0.210 55.931 56.048 0.154 0.000 1.209 104 H CB 1.608 31.433 29.762 0.105 0.000 1.445 104 H HN 0.438 nan 8.280 nan 0.000 0.488 105 V N 3.987 124.103 119.914 0.336 0.000 2.384 105 V HA 0.212 4.332 4.120 -0.000 0.000 0.287 105 V C -0.938 175.375 176.094 0.365 0.000 1.020 105 V CA -0.832 61.647 62.300 0.298 0.000 0.850 105 V CB 1.062 33.028 31.823 0.238 0.000 0.987 105 V HN 0.765 nan 8.190 nan 0.000 0.436 106 W N 4.468 125.887 121.300 0.198 0.000 2.883 106 W HA 0.704 5.364 4.660 -0.000 0.000 0.335 106 W C -0.497 176.107 176.519 0.141 0.000 1.083 106 W CA -0.581 56.886 57.345 0.204 0.000 1.233 106 W CB 2.094 31.788 29.460 0.391 0.000 1.412 106 W HN 0.471 nan 8.180 nan 0.000 0.490 107 S N 3.549 118.687 115.700 -0.936 0.000 2.756 107 S HA 0.435 4.905 4.470 -0.000 0.000 0.303 107 S C 0.635 174.499 174.600 -1.228 0.000 1.135 107 S CA 0.009 57.630 58.200 -0.965 0.000 1.066 107 S CB 0.853 63.811 63.200 -0.404 0.000 1.008 107 S HN 0.894 nan 8.310 nan 0.000 0.482 108 G N 2.936 110.855 108.800 -1.468 0.000 2.650 108 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.214 108 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.214 108 G C 1.153 175.911 174.900 -0.238 0.000 1.136 108 G CA 0.666 45.405 45.100 -0.602 0.000 0.789 108 G HN 0.627 nan 8.290 nan 0.000 0.536 109 V N 2.252 121.996 119.914 -0.284 0.000 2.295 109 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 109 V C 2.301 178.337 176.094 -0.098 0.000 1.049 109 V CA 2.251 64.463 62.300 -0.146 0.000 1.024 109 V CB -0.204 31.535 31.823 -0.140 0.000 0.648 109 V HN 0.633 nan 8.190 nan 0.000 0.447 110 D N -1.239 119.089 120.400 -0.120 0.000 2.469 110 D HA 0.184 4.824 4.640 -0.000 0.000 0.213 110 D C 1.488 177.767 176.300 -0.034 0.000 1.135 110 D CA 0.752 54.714 54.000 -0.063 0.000 0.834 110 D CB 0.435 41.199 40.800 -0.060 0.000 1.009 110 D HN 0.477 nan 8.370 nan 0.000 0.507 111 G N 1.343 110.113 108.800 -0.050 0.000 2.160 111 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.251 111 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.251 111 G C 0.149 175.090 174.900 0.069 0.000 1.008 111 G CA 0.255 45.391 45.100 0.060 0.000 0.724 111 G HN 0.612 nan 8.290 nan 0.000 0.514 112 R N -0.090 120.404 120.500 -0.010 0.000 2.297 112 R HA 0.756 5.096 4.340 -0.000 0.000 0.308 112 R C 0.277 176.631 176.300 0.090 0.000 1.029 112 R CA -0.679 55.436 56.100 0.026 0.000 0.929 112 R CB 0.585 30.877 30.300 -0.013 0.000 1.046 112 R HN 0.357 nan 8.270 nan 0.000 0.461 113 M N 3.778 123.454 119.600 0.128 0.000 2.383 113 M HA 0.702 5.182 4.480 -0.000 0.000 0.325 113 M C -1.639 174.708 176.300 0.078 0.000 1.092 113 M CA -0.497 54.906 55.300 0.172 0.000 0.961 113 M CB 2.082 34.778 32.600 0.159 0.000 1.672 113 M HN 0.788 nan 8.290 nan 0.000 0.438 114 A N 4.016 126.890 122.820 0.089 0.000 2.520 114 A HA 0.752 5.072 4.320 -0.000 0.000 0.298 114 A C -1.413 176.158 177.584 -0.022 0.000 1.051 114 A CA -0.613 51.419 52.037 -0.008 0.000 0.690 114 A CB 1.609 20.639 19.000 0.050 0.000 1.281 114 A HN 1.040 nan 8.150 nan 0.000 0.402 115 V N -0.808 118.959 119.914 -0.244 0.000 2.914 115 V HA 0.949 5.069 4.120 -0.000 0.000 0.314 115 V C -1.358 174.501 176.094 -0.392 0.000 1.084 115 V CA -0.970 61.192 62.300 -0.230 0.000 0.963 115 V CB 1.433 33.045 31.823 -0.353 0.000 1.025 115 V HN 0.812 nan 8.190 nan 0.000 0.432 116 Y N 1.171 121.413 120.300 -0.096 0.000 2.477 116 Y HA 0.871 5.421 4.550 -0.000 0.000 0.347 116 Y C 0.222 176.125 175.900 0.004 0.000 0.981 116 Y CA -0.449 57.634 58.100 -0.028 0.000 1.033 116 Y CB 2.434 40.901 38.460 0.012 0.000 1.245 116 Y HN 1.090 nan 8.280 nan 0.000 0.455 117 A N 2.308 125.218 122.820 0.150 0.000 2.319 117 A HA 0.616 4.936 4.320 -0.000 0.000 0.310 117 A C -0.264 177.429 177.584 0.182 0.000 1.152 117 A CA -0.859 51.260 52.037 0.137 0.000 0.783 117 A CB 0.229 19.255 19.000 0.043 0.000 1.184 117 A HN 0.891 nan 8.150 nan 0.000 0.474 118 N N 1.156 120.002 118.700 0.245 0.000 2.721 118 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 118 N C 1.009 176.580 175.510 0.103 0.000 1.072 118 N CA 2.627 55.795 53.050 0.197 0.000 0.710 118 N CB -1.191 37.405 38.487 0.182 0.000 0.993 118 N HN 2.141 nan 8.380 nan 0.000 0.547 119 G N -2.684 106.178 108.800 0.104 0.000 2.179 119 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 119 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 119 G C 0.001 174.968 174.900 0.113 0.000 0.977 119 G CA 0.579 45.690 45.100 0.018 0.000 0.641 119 G HN 0.585 nan 8.290 nan 0.000 0.533 120 S N 2.272 118.078 115.700 0.176 0.000 2.501 120 S HA 0.677 5.147 4.470 -0.000 0.000 0.301 120 S C -2.304 172.395 174.600 0.164 0.000 1.096 120 S CA -1.007 57.293 58.200 0.167 0.000 1.063 120 S CB 2.825 66.072 63.200 0.079 0.000 1.042 120 S HN 0.284 nan 8.310 nan 0.000 0.494 121 P HA 0.175 nan 4.420 nan 0.000 0.271 121 P C -0.185 176.951 177.300 -0.273 0.000 1.220 121 P CA -0.205 62.662 63.100 -0.388 0.000 0.768 121 P CB 0.493 32.054 31.700 -0.231 0.000 0.848 122 c N 2.598 120.983 118.600 -0.358 0.000 2.674 122 c HA 0.519 5.089 4.570 -0.000 0.000 0.276 122 c C 1.328 175.304 174.090 -0.190 0.000 1.300 122 c CA 0.912 57.114 56.329 -0.211 0.000 1.732 122 c CB -0.623 41.772 42.510 -0.193 0.000 2.076 122 c HN 0.851 nan 8.230 nan 0.000 0.548 123 G N 0.165 108.817 108.800 -0.247 0.000 2.368 123 G HA2 0.418 4.378 3.960 -0.000 0.000 0.302 123 G HA3 0.418 4.378 3.960 -0.000 0.000 0.302 123 G C -0.832 173.968 174.900 -0.167 0.000 1.329 123 G CA 0.099 45.099 45.100 -0.167 0.000 0.935 123 G HN 0.393 nan 8.290 nan 0.000 0.590 124 T N -2.780 111.715 114.554 -0.098 0.000 2.887 124 T HA 0.829 5.179 4.350 -0.000 0.000 0.292 124 T C -0.506 174.175 174.700 -0.032 0.000 1.087 124 T CA -0.525 61.536 62.100 -0.063 0.000 1.009 124 T CB 2.300 71.144 68.868 -0.041 0.000 1.203 124 T HN 1.489 nan 8.240 nan 0.000 0.518 125 M N 1.326 120.922 119.600 -0.006 0.000 2.378 125 M HA 0.538 5.018 4.480 -0.000 0.000 0.289 125 M C -1.433 174.885 176.300 0.029 0.000 1.136 125 M CA -0.362 54.942 55.300 0.008 0.000 0.917 125 M CB 2.128 34.732 32.600 0.006 0.000 1.669 125 M HN 0.679 nan 8.290 nan 0.000 0.461 126 E N 2.294 122.510 120.200 0.027 0.000 2.280 126 E HA 0.390 4.740 4.350 -0.000 0.000 0.261 126 E C -0.372 176.257 176.600 0.050 0.000 1.088 126 E CA -0.128 56.293 56.400 0.036 0.000 0.915 126 E CB 0.517 30.230 29.700 0.023 0.000 1.141 126 E HN 0.819 nan 8.360 nan 0.000 0.433 127 N N -0.560 118.176 118.700 0.060 0.000 2.738 127 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 127 N C -1.112 174.454 175.510 0.093 0.000 1.047 127 N CA 0.429 53.521 53.050 0.070 0.000 0.707 127 N CB -1.138 37.377 38.487 0.046 0.000 0.937 127 N HN 0.082 nan 8.380 nan 0.000 0.545 128 V N -0.095 119.911 119.914 0.153 0.000 2.293 128 V HA 0.539 4.659 4.120 -0.000 0.000 0.275 128 V C 1.378 177.699 176.094 0.379 0.000 1.021 128 V CA 0.176 62.589 62.300 0.189 0.000 0.815 128 V CB 1.107 33.048 31.823 0.196 0.000 1.025 128 V HN 0.566 nan 8.190 nan 0.000 0.448 129 G N 3.913 112.861 108.800 0.247 0.000 2.249 129 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.273 129 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.273 129 G C 0.306 175.493 174.900 0.479 0.000 1.036 129 G CA 0.699 46.017 45.100 0.363 0.000 0.824 129 G HN 0.729 nan 8.290 nan 0.000 0.504 130 K N 0.052 120.619 120.400 0.279 0.000 2.447 130 K HA 0.397 4.717 4.320 -0.000 0.000 0.281 130 K C 1.679 178.388 176.600 0.182 0.000 1.031 130 K CA 0.995 57.395 56.287 0.189 0.000 1.019 130 K CB -0.296 32.271 32.500 0.113 0.000 0.918 130 K HN 1.401 nan 8.250 nan 0.000 0.476 131 G N 2.616 111.504 108.800 0.148 0.000 2.184 131 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 131 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 131 G C -0.159 174.859 174.900 0.197 0.000 0.975 131 G CA 0.715 45.892 45.100 0.127 0.000 0.642 131 G HN 0.861 nan 8.290 nan 0.000 0.536 132 H N 0.944 120.139 119.070 0.208 0.000 2.548 132 H HA 0.683 5.239 4.556 -0.000 0.000 0.331 132 H C 0.156 175.675 175.328 0.318 0.000 1.093 132 H CA 0.205 56.403 56.048 0.249 0.000 1.367 132 H CB 0.695 30.626 29.762 0.282 0.000 1.455 132 H HN 0.327 nan 8.280 nan 0.000 0.519 133 Q N 4.705 124.231 119.800 -0.457 0.000 2.327 133 Q HA 0.319 4.659 4.340 -0.000 0.000 0.270 133 Q C -0.391 175.307 176.000 -0.503 0.000 1.022 133 Q CA -0.687 54.956 55.803 -0.266 0.000 0.773 133 Q CB 2.106 30.776 28.738 -0.113 0.000 1.251 133 Q HN 0.663 nan 8.270 nan 0.000 0.457 134 I N 2.901 123.362 120.570 -0.182 0.000 2.581 134 I HA -0.039 4.131 4.170 -0.000 0.000 0.285 134 I C 0.778 176.884 176.117 -0.018 0.000 1.129 134 I CA 0.183 61.460 61.300 -0.039 0.000 1.397 134 I CB 0.355 38.417 38.000 0.104 0.000 1.399 134 I HN 0.603 nan 8.210 nan 0.000 0.537 135 S N 5.621 121.322 115.700 0.002 0.000 2.573 135 S HA 0.410 4.880 4.470 -0.000 0.000 0.277 135 S C 0.380 174.994 174.600 0.024 0.000 1.346 135 S CA -1.027 57.181 58.200 0.013 0.000 1.034 135 S CB 1.159 64.377 63.200 0.030 0.000 0.879 135 S HN 0.709 nan 8.310 nan 0.000 0.528 136 A N 1.457 124.288 122.820 0.019 0.000 2.466 136 A HA 0.537 4.857 4.320 -0.000 0.000 0.238 136 A C 1.453 179.051 177.584 0.023 0.000 1.074 136 A CA 0.019 52.068 52.037 0.020 0.000 0.774 136 A CB -1.198 17.812 19.000 0.016 0.000 1.015 136 A HN 2.503 nan 8.150 nan 0.000 0.498 137 G N 0.583 109.398 108.800 0.024 0.000 2.131 137 G HA2 0.098 4.058 3.960 -0.000 0.000 0.223 137 G HA3 0.098 4.058 3.960 -0.000 0.000 0.223 137 G C 0.703 175.620 174.900 0.028 0.000 0.990 137 G CA 0.335 45.450 45.100 0.025 0.000 0.671 137 G HN 1.937 nan 8.290 nan 0.000 0.521 138 G N 0.020 108.838 108.800 0.030 0.000 2.378 138 G HA2 0.512 4.472 3.960 -0.000 0.000 0.255 138 G HA3 0.512 4.472 3.960 -0.000 0.000 0.255 138 G C 0.177 175.092 174.900 0.024 0.000 1.270 138 G CA 0.751 45.869 45.100 0.030 0.000 0.876 138 G HN 0.488 nan 8.290 nan 0.000 0.521 139 T N 1.773 116.341 114.554 0.022 0.000 2.767 139 T HA 0.367 4.717 4.350 -0.000 0.000 0.288 139 T C 0.203 174.902 174.700 -0.001 0.000 0.963 139 T CA -0.253 61.868 62.100 0.034 0.000 1.019 139 T CB 1.551 70.446 68.868 0.045 0.000 0.923 139 T HN 0.254 nan 8.240 nan 0.000 0.468 140 V N 4.676 124.590 119.914 -0.000 0.000 2.394 140 V HA 0.467 4.587 4.120 -0.000 0.000 0.282 140 V C -0.043 176.078 176.094 0.045 0.000 1.031 140 V CA -0.554 61.665 62.300 -0.136 0.000 0.881 140 V CB 1.574 33.193 31.823 -0.340 0.000 0.982 140 V HN 0.652 nan 8.190 nan 0.000 0.451 141 V N 5.939 125.816 119.914 -0.062 0.000 2.680 141 V HA 0.548 4.668 4.120 -0.000 0.000 0.309 141 V C -0.494 175.568 176.094 -0.054 0.000 1.052 141 V CA -0.624 61.707 62.300 0.052 0.000 0.908 141 V CB 2.173 34.051 31.823 0.093 0.000 1.001 141 V HN 0.582 nan 8.190 nan 0.000 0.431 142 I N 3.337 123.919 120.570 0.020 0.000 2.404 142 I HA 0.612 4.782 4.170 -0.000 0.000 0.293 142 I C 1.123 177.096 176.117 -0.239 0.000 0.992 142 I CA 0.214 61.471 61.300 -0.071 0.000 1.149 142 I CB 0.703 38.739 38.000 0.060 0.000 1.315 142 I HN 0.900 nan 8.210 nan 0.000 0.446 143 G N 5.044 113.618 108.800 -0.376 0.000 2.217 143 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.246 143 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.246 143 G C 0.182 174.975 174.900 -0.178 0.000 0.990 143 G CA -0.292 44.533 45.100 -0.458 0.000 0.627 143 G HN 0.515 nan 8.290 nan 0.000 0.522 144 Q N -0.335 119.327 119.800 -0.230 0.000 2.456 144 Q HA 0.562 4.902 4.340 -0.000 0.000 0.283 144 Q C -1.266 174.643 176.000 -0.152 0.000 1.084 144 Q CA -0.783 54.829 55.803 -0.318 0.000 0.801 144 Q CB 1.875 29.922 28.738 -1.152 0.000 1.434 144 Q HN 0.260 nan 8.270 nan 0.000 0.419 145 E N 1.831 122.000 120.200 -0.052 0.000 2.134 145 E HA 0.206 4.556 4.350 -0.000 0.000 0.278 145 E C -1.009 175.628 176.600 0.061 0.000 0.959 145 E CA -0.324 56.024 56.400 -0.087 0.000 0.783 145 E CB 0.960 30.456 29.700 -0.339 0.000 1.095 145 E HN 0.429 nan 8.360 nan 0.000 0.399 146 Q N 2.888 122.718 119.800 0.050 0.000 2.288 146 Q HA 0.165 4.505 4.340 -0.000 0.000 0.254 146 Q C -0.298 175.657 176.000 -0.076 0.000 0.932 146 Q CA -0.153 55.671 55.803 0.036 0.000 0.902 146 Q CB 1.008 29.760 28.738 0.023 0.000 1.203 146 Q HN 0.345 nan 8.270 nan 0.000 0.415 147 D N 0.997 121.321 120.400 -0.127 0.000 2.469 147 D HA 0.126 4.766 4.640 -0.000 0.000 0.213 147 D C -0.391 175.833 176.300 -0.127 0.000 1.135 147 D CA 0.478 54.404 54.000 -0.123 0.000 0.834 147 D CB 0.707 41.432 40.800 -0.126 0.000 1.009 147 D HN 0.328 nan 8.370 nan 0.000 0.507 148 K N 0.339 120.646 120.400 -0.155 0.000 2.568 148 K HA 0.217 4.537 4.320 -0.000 0.000 0.273 148 K C -1.137 175.380 176.600 -0.139 0.000 0.951 148 K CA -0.693 55.508 56.287 -0.143 0.000 0.854 148 K CB 1.812 34.205 32.500 -0.177 0.000 1.424 148 K HN -0.326 nan 8.250 nan 0.000 0.427 149 I N 3.119 123.633 120.570 -0.092 0.000 2.872 149 I HA -0.007 4.163 4.170 -0.000 0.000 0.287 149 I C 1.383 177.449 176.117 -0.084 0.000 1.197 149 I CA 1.931 63.195 61.300 -0.060 0.000 1.390 149 I CB -0.766 37.215 38.000 -0.031 0.000 1.400 149 I HN 0.994 nan 8.210 nan 0.000 0.544 150 G N 4.481 113.251 108.800 -0.050 0.000 2.168 150 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.257 150 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.257 150 G C 0.502 175.203 174.900 -0.332 0.000 0.997 150 G CA 0.353 45.435 45.100 -0.030 0.000 0.708 150 G HN 1.210 nan 8.290 nan 0.000 0.520 151 G N -2.945 105.471 108.800 -0.639 0.000 2.664 151 G HA2 0.683 4.643 3.960 -0.000 0.000 0.303 151 G HA3 0.683 4.643 3.960 -0.000 0.000 0.303 151 G C 0.977 175.223 174.900 -1.089 0.000 1.243 151 G CA 1.154 45.493 45.100 -1.268 0.000 0.826 151 G HN 2.011 nan 8.290 nan 0.000 0.498 152 G N -0.867 107.429 108.800 -0.840 0.000 2.246 152 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.273 152 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.273 152 G C 0.119 174.764 174.900 -0.425 0.000 1.055 152 G CA 0.465 45.270 45.100 -0.491 0.000 0.851 152 G HN 0.898 nan 8.290 nan 0.000 0.500 153 F N 0.281 119.937 119.950 -0.489 0.000 2.450 153 F HA 0.531 5.058 4.527 -0.000 0.000 0.339 153 F C 1.071 176.596 175.800 -0.459 0.000 1.146 153 F CA -0.796 56.866 58.000 -0.564 0.000 1.267 153 F CB 0.632 39.085 39.000 -0.912 0.000 1.178 153 F HN 0.204 nan 8.300 nan 0.000 0.585 154 E N 1.035 121.268 120.200 0.056 0.000 2.246 154 E HA 0.184 4.534 4.350 -0.000 0.000 0.266 154 E C 0.198 176.969 176.600 0.286 0.000 0.880 154 E CA -0.435 56.061 56.400 0.160 0.000 0.762 154 E CB 1.707 31.457 29.700 0.083 0.000 1.180 154 E HN 0.621 nan 8.360 nan 0.000 0.416 155 E N 1.748 122.180 120.200 0.387 0.000 2.130 155 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 155 E C 1.657 178.354 176.600 0.161 0.000 0.998 155 E CA 1.191 57.758 56.400 0.278 0.000 0.806 155 E CB 0.064 29.863 29.700 0.166 0.000 0.738 155 E HN 0.499 nan 8.360 nan 0.000 0.459 156 Q N 0.781 120.658 119.800 0.129 0.000 2.488 156 Q HA -0.116 4.224 4.340 -0.000 0.000 0.211 156 Q C 0.785 176.869 176.000 0.140 0.000 0.967 156 Q CA 1.149 57.005 55.803 0.088 0.000 0.926 156 Q CB 0.040 28.817 28.738 0.066 0.000 0.992 156 Q HN 0.420 nan 8.270 nan 0.000 0.506 157 E N 1.357 121.676 120.200 0.200 0.000 2.526 157 E HA 0.087 4.437 4.350 -0.000 0.000 0.208 157 E C -0.032 176.785 176.600 0.361 0.000 0.997 157 E CA 0.036 56.636 56.400 0.333 0.000 0.961 157 E CB 0.845 30.686 29.700 0.235 0.000 1.030 157 E HN 0.372 nan 8.360 nan 0.000 0.483 158 S N 0.086 115.942 115.700 0.260 0.000 2.614 158 S HA 0.235 4.705 4.470 -0.000 0.000 0.265 158 S C -0.601 174.204 174.600 0.341 0.000 1.303 158 S CA -0.735 57.615 58.200 0.250 0.000 1.000 158 S CB 0.911 64.243 63.200 0.220 0.000 0.935 158 S HN 0.295 nan 8.310 nan 0.000 0.551 159 W N 1.290 122.642 121.300 0.085 0.000 2.538 159 W HA 0.620 5.280 4.660 -0.000 0.000 0.322 159 W C -1.029 175.487 176.519 -0.006 0.000 1.028 159 W CA -0.322 57.054 57.345 0.052 0.000 1.228 159 W CB 1.728 31.128 29.460 -0.100 0.000 1.356 159 W HN 0.723 nan 8.180 nan 0.000 0.452 160 S N 3.530 118.834 115.700 -0.660 0.000 2.501 160 S HA 0.933 5.403 4.470 -0.000 0.000 0.301 160 S C 0.052 173.783 174.600 -1.448 0.000 1.096 160 S CA 0.093 57.956 58.200 -0.561 0.000 1.063 160 S CB 1.582 64.780 63.200 -0.003 0.000 1.042 160 S HN 0.966 nan 8.310 nan 0.000 0.494 161 G N 1.911 109.957 108.800 -1.258 0.000 2.339 161 G HA2 0.223 4.183 3.960 -0.000 0.000 0.275 161 G HA3 0.223 4.183 3.960 -0.000 0.000 0.275 161 G C -2.240 172.143 174.900 -0.861 0.000 1.323 161 G CA -0.872 43.019 45.100 -2.016 0.000 0.927 161 G HN 0.572 nan 8.290 nan 0.000 0.486 162 E N -0.597 119.259 120.200 -0.573 0.000 2.195 162 E HA 0.683 5.033 4.350 -0.000 0.000 0.271 162 E C -0.995 175.759 176.600 0.255 0.000 0.923 162 E CA -0.728 55.621 56.400 -0.086 0.000 0.790 162 E CB 2.959 32.513 29.700 -0.245 0.000 1.155 162 E HN 0.528 nan 8.360 nan 0.000 0.402 163 L N 1.306 122.777 121.223 0.413 0.000 2.401 163 L HA 0.659 4.999 4.340 -0.000 0.000 0.266 163 L C -1.124 175.848 176.870 0.171 0.000 0.991 163 L CA -0.268 54.765 54.840 0.321 0.000 0.818 163 L CB 2.066 44.280 42.059 0.258 0.000 1.321 163 L HN 0.629 nan 8.230 nan 0.000 0.413 164 S N 1.881 117.529 115.700 -0.088 0.000 2.588 164 S HA 0.397 4.867 4.470 -0.000 0.000 0.269 164 S C -1.037 173.151 174.600 -0.688 0.000 1.157 164 S CA -0.294 57.678 58.200 -0.380 0.000 0.824 164 S CB 1.523 64.656 63.200 -0.111 0.000 1.126 164 S HN 0.861 nan 8.310 nan 0.000 0.464 165 D N 0.580 120.412 120.400 -0.946 0.000 2.689 165 D HA -0.157 4.483 4.640 -0.000 0.000 0.237 165 D C -0.629 175.403 176.300 -0.448 0.000 1.148 165 D CA 0.679 54.393 54.000 -0.477 0.000 0.656 165 D CB -1.081 39.626 40.800 -0.155 0.000 1.050 165 D HN 0.540 nan 8.370 nan 0.000 0.426 166 L N 1.444 122.229 121.223 -0.729 0.000 2.369 166 L HA 0.272 4.612 4.340 -0.000 0.000 0.279 166 L C -0.296 176.532 176.870 -0.069 0.000 1.108 166 L CA 0.506 55.153 54.840 -0.322 0.000 0.852 166 L CB 0.885 42.783 42.059 -0.268 0.000 1.169 166 L HN -0.001 nan 8.230 nan 0.000 0.452 167 Q N 5.084 124.795 119.800 -0.149 0.000 2.321 167 Q HA 0.569 4.909 4.340 -0.000 0.000 0.270 167 Q C -1.347 174.368 176.000 -0.476 0.000 1.032 167 Q CA -0.540 55.046 55.803 -0.362 0.000 0.784 167 Q CB 2.443 30.910 28.738 -0.452 0.000 1.264 167 Q HN 0.475 nan 8.270 nan 0.000 0.448 168 V N 2.301 121.874 119.914 -0.568 0.000 2.588 168 V HA 0.558 4.678 4.120 -0.000 0.000 0.304 168 V C -0.774 175.075 176.094 -0.410 0.000 1.042 168 V CA -0.759 61.325 62.300 -0.361 0.000 0.877 168 V CB 2.073 33.751 31.823 -0.242 0.000 0.996 168 V HN 0.615 nan 8.190 nan 0.000 0.425 169 W N 2.300 123.554 121.300 -0.078 0.000 2.781 169 W HA 0.399 5.059 4.660 -0.000 0.000 0.345 169 W C -0.150 176.328 176.519 -0.067 0.000 1.085 169 W CA -0.651 56.661 57.345 -0.056 0.000 1.198 169 W CB 2.185 31.618 29.460 -0.044 0.000 1.423 169 W HN 0.742 nan 8.180 nan 0.000 0.532 170 D N 0.114 120.620 120.400 0.176 0.000 2.706 170 D HA 0.104 4.744 4.640 -0.000 0.000 0.236 170 D C -0.073 176.267 176.300 0.067 0.000 1.231 170 D CA 0.280 54.329 54.000 0.083 0.000 0.828 170 D CB 0.213 41.041 40.800 0.047 0.000 1.015 170 D HN 0.338 nan 8.370 nan 0.000 0.484 171 E N -0.600 119.652 120.200 0.086 0.000 2.416 171 E HA 0.619 4.969 4.350 -0.000 0.000 0.273 171 E C -1.172 175.416 176.600 -0.019 0.000 0.935 171 E CA -1.380 55.023 56.400 0.006 0.000 0.784 171 E CB 2.127 31.816 29.700 -0.017 0.000 1.301 171 E HN 0.104 nan 8.360 nan 0.000 0.454 172 A N 2.271 125.051 122.820 -0.066 0.000 2.582 172 A HA 0.343 4.663 4.320 -0.000 0.000 0.336 172 A C -0.465 177.059 177.584 -0.099 0.000 1.445 172 A CA -0.482 51.517 52.037 -0.063 0.000 0.997 172 A CB -0.465 18.484 19.000 -0.086 0.000 1.148 172 A HN 0.314 nan 8.150 nan 0.000 0.514 173 L N 2.133 123.262 121.223 -0.157 0.000 2.506 173 L HA 0.136 4.476 4.340 -0.000 0.000 0.281 173 L C 1.652 178.416 176.870 -0.176 0.000 1.228 173 L CA 0.986 55.676 54.840 -0.250 0.000 0.850 173 L CB 0.120 41.924 42.059 -0.426 0.000 1.110 173 L HN 0.794 nan 8.230 nan 0.000 0.496 174 T N -1.473 112.984 114.554 -0.161 0.000 2.788 174 T HA 0.141 4.491 4.350 -0.000 0.000 0.287 174 T C 1.290 175.917 174.700 -0.122 0.000 1.007 174 T CA -0.165 61.886 62.100 -0.082 0.000 1.005 174 T CB 0.573 69.418 68.868 -0.039 0.000 1.012 174 T HN 0.627 nan 8.240 nan 0.000 0.530 175 T N 0.083 114.643 114.554 0.010 0.000 2.720 175 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 175 T C 1.636 176.305 174.700 -0.051 0.000 1.037 175 T CA 1.758 63.894 62.100 0.061 0.000 1.144 175 T CB -0.689 68.314 68.868 0.224 0.000 0.864 175 T HN 0.838 nan 8.240 nan 0.000 0.444 176 H N 1.161 120.183 119.070 -0.079 0.000 2.353 176 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 176 H C 2.186 177.426 175.328 -0.147 0.000 1.090 176 H CA 1.522 57.516 56.048 -0.090 0.000 1.327 176 H CB -0.001 29.720 29.762 -0.068 0.000 1.383 176 H HN 0.469 nan 8.280 nan 0.000 0.508 177 Q N 0.037 119.700 119.800 -0.227 0.000 2.124 177 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 177 Q C 2.658 178.415 176.000 -0.404 0.000 0.977 177 Q CA 1.376 56.987 55.803 -0.320 0.000 0.850 177 Q CB 0.179 28.747 28.738 -0.284 0.000 0.901 177 Q HN 0.270 nan 8.270 nan 0.000 0.429 178 V N 1.209 120.853 119.914 -0.450 0.000 2.407 178 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 178 V C 2.465 178.333 176.094 -0.376 0.000 1.055 178 V CA 1.991 63.998 62.300 -0.487 0.000 1.049 178 V CB -0.715 30.578 31.823 -0.884 0.000 0.662 178 V HN 0.490 nan 8.190 nan 0.000 0.455 179 S N 0.772 116.264 115.700 -0.347 0.000 2.402 179 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 179 S C 2.029 176.455 174.600 -0.291 0.000 1.021 179 S CA 1.711 59.748 58.200 -0.271 0.000 0.974 179 S CB -0.794 62.277 63.200 -0.216 0.000 0.800 179 S HN 0.752 nan 8.310 nan 0.000 0.484 180 T N -0.644 113.700 114.554 -0.351 0.000 3.023 180 T HA 0.143 4.493 4.350 -0.000 0.000 0.266 180 T C 1.688 176.271 174.700 -0.195 0.000 1.093 180 T CA 0.797 62.738 62.100 -0.264 0.000 1.129 180 T CB -0.574 68.135 68.868 -0.266 0.000 0.899 180 T HN 0.242 nan 8.240 nan 0.000 0.491 181 V N 1.739 121.520 119.914 -0.222 0.000 2.407 181 V HA 0.107 4.227 4.120 -0.000 0.000 0.245 181 V C 3.232 179.159 176.094 -0.278 0.000 1.041 181 V CA 1.363 63.582 62.300 -0.135 0.000 1.040 181 V CB -1.236 30.558 31.823 -0.050 0.000 0.671 181 V HN 0.641 nan 8.190 nan 0.000 0.455 182 A N -0.435 122.068 122.820 -0.528 0.000 1.930 182 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 182 A C 1.598 178.982 177.584 -0.334 0.000 1.175 182 A CA 0.933 52.492 52.037 -0.797 0.000 0.627 182 A CB -0.564 18.041 19.000 -0.658 0.000 0.815 182 A HN 0.486 nan 8.150 nan 0.000 0.443 183 S N -0.315 115.257 115.700 -0.213 0.000 2.673 183 S HA -0.013 4.457 4.470 -0.000 0.000 0.308 183 S C 1.202 175.748 174.600 -0.090 0.000 1.246 183 S CA -0.104 58.023 58.200 -0.121 0.000 1.077 183 S CB 0.390 63.531 63.200 -0.099 0.000 0.814 183 S HN 0.500 nan 8.310 nan 0.000 0.503 184 c N 2.992 121.552 118.600 -0.067 0.000 2.429 184 c HA -0.065 4.505 4.570 -0.000 0.000 0.277 184 c C 2.009 176.073 174.090 -0.042 0.000 1.262 184 c CA 0.466 56.762 56.329 -0.055 0.000 1.733 184 c CB -0.954 41.526 42.510 -0.051 0.000 2.010 184 c HN 0.791 nan 8.230 nan 0.000 0.483 185 N N 0.242 118.921 118.700 -0.035 0.000 2.251 185 N HA 0.140 4.880 4.740 -0.000 0.000 0.217 185 N C 0.658 176.154 175.510 -0.023 0.000 1.124 185 N CA 0.187 53.223 53.050 -0.024 0.000 0.843 185 N CB 0.257 38.734 38.487 -0.017 0.000 1.024 185 N HN 0.563 nan 8.380 nan 0.000 0.501 186 G N 0.940 109.721 108.800 -0.033 0.000 2.504 186 G HA2 0.226 4.185 3.960 -0.000 0.000 0.257 186 G HA3 0.226 4.185 3.960 -0.000 0.000 0.257 186 G C 1.250 176.140 174.900 -0.016 0.000 1.451 186 G CA -0.489 44.592 45.100 -0.032 0.000 1.059 186 G HN 0.215 nan 8.290 nan 0.000 0.550 187 I N -3.321 117.243 120.570 -0.011 0.000 3.111 187 I HA 0.179 4.349 4.170 -0.000 0.000 0.272 187 I C 0.422 176.555 176.117 0.026 0.000 1.268 187 I CA 0.021 61.326 61.300 0.009 0.000 1.467 187 I CB -0.119 37.889 38.000 0.014 0.000 1.087 187 I HN 0.086 nan 8.210 nan 0.000 0.467 188 R N 0.338 120.851 120.500 0.022 0.000 3.059 188 R HA -0.112 4.228 4.340 -0.000 0.000 0.251 188 R C -2.202 174.153 176.300 0.091 0.000 0.886 188 R CA 0.129 56.258 56.100 0.048 0.000 0.634 188 R CB -2.276 28.046 30.300 0.036 0.000 1.282 188 R HN 0.390 nan 8.270 nan 0.000 0.487 189 P HA 0.097 nan 4.420 nan 0.000 0.269 189 P C -0.044 177.389 177.300 0.222 0.000 1.217 189 P CA 0.084 63.323 63.100 0.232 0.000 0.783 189 P CB 0.610 32.523 31.700 0.354 0.000 0.898 190 R N 0.767 121.369 120.500 0.169 0.000 2.437 190 R HA 0.534 4.874 4.340 -0.000 0.000 0.310 190 R C 0.404 176.538 176.300 -0.277 0.000 0.955 190 R CA -0.630 55.453 56.100 -0.028 0.000 0.851 190 R CB 1.554 31.859 30.300 0.009 0.000 1.161 190 R HN 0.588 nan 8.270 nan 0.000 0.446 191 G N 1.370 109.666 108.800 -0.839 0.000 2.554 191 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.238 191 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.238 191 G C 0.754 175.277 174.900 -0.627 0.000 1.259 191 G CA -0.481 43.712 45.100 -1.512 0.000 0.843 191 G HN 0.842 nan 8.290 nan 0.000 0.582 192 N N 0.862 119.291 118.700 -0.451 0.000 2.424 192 N HA -0.094 4.646 4.740 -0.000 0.000 0.178 192 N C 1.561 177.007 175.510 -0.106 0.000 1.060 192 N CA 0.821 53.800 53.050 -0.118 0.000 0.901 192 N CB 0.132 38.649 38.487 0.049 0.000 0.979 192 N HN 0.265 nan 8.380 nan 0.000 0.451 193 V N 0.636 120.454 119.914 -0.161 0.000 2.436 193 V HA 0.270 4.390 4.120 -0.000 0.000 0.240 193 V C 1.052 177.067 176.094 -0.132 0.000 1.040 193 V CA 0.724 62.958 62.300 -0.109 0.000 1.052 193 V CB 0.173 31.939 31.823 -0.095 0.000 0.707 193 V HN 0.130 nan 8.190 nan 0.000 0.469 194 I N -0.044 120.406 120.570 -0.199 0.000 2.478 194 I HA 0.369 4.538 4.170 -0.000 0.000 0.287 194 I C -0.740 175.296 176.117 -0.134 0.000 1.042 194 I CA -0.044 61.163 61.300 -0.155 0.000 1.067 194 I CB 2.089 39.933 38.000 -0.260 0.000 1.233 194 I HN 0.065 nan 8.210 nan 0.000 0.431 195 S N 6.766 122.463 115.700 -0.006 0.000 2.498 195 S HA 0.276 4.746 4.470 -0.000 0.000 0.317 195 S C -0.623 174.114 174.600 0.227 0.000 1.090 195 S CA -0.558 57.660 58.200 0.030 0.000 1.089 195 S CB 0.894 64.093 63.200 -0.002 0.000 0.997 195 S HN 0.623 nan 8.310 nan 0.000 0.470 196 W N 7.474 128.800 121.300 0.044 0.000 2.476 196 W HA -0.047 4.613 4.660 -0.000 0.000 0.338 196 W C 0.182 176.793 176.519 0.154 0.000 1.328 196 W CA 0.156 57.582 57.345 0.135 0.000 1.300 196 W CB 0.098 29.609 29.460 0.086 0.000 1.252 196 W HN 0.811 nan 8.180 nan 0.000 0.568 197 M N 2.777 122.197 119.600 -0.299 0.000 2.907 197 M HA -0.297 4.183 4.480 -0.000 0.000 0.186 197 M C 0.419 176.647 176.300 -0.120 0.000 0.631 197 M CA 1.625 56.728 55.300 -0.329 0.000 0.700 197 M CB -2.212 30.136 32.600 -0.420 0.000 2.523 197 M HN 0.603 nan 8.290 nan 0.000 0.323 198 E N -0.658 119.545 120.200 0.004 0.000 2.539 198 E HA 0.159 4.509 4.350 -0.000 0.000 0.215 198 E C -0.067 176.562 176.600 0.048 0.000 0.965 198 E CA -0.086 56.320 56.400 0.010 0.000 1.019 198 E CB 0.918 30.633 29.700 0.025 0.000 1.059 198 E HN 0.474 nan 8.360 nan 0.000 0.496 199 D N 1.950 122.434 120.400 0.139 0.000 2.481 199 D HA 0.096 4.736 4.640 -0.000 0.000 0.246 199 D C -0.323 176.123 176.300 0.243 0.000 1.109 199 D CA -0.084 54.048 54.000 0.221 0.000 0.845 199 D CB 1.903 42.896 40.800 0.322 0.000 1.160 199 D HN -0.024 nan 8.370 nan 0.000 0.534 200 S N 1.741 117.481 115.700 0.067 0.000 2.563 200 S HA 0.395 4.865 4.470 -0.000 0.000 0.284 200 S C -0.164 174.401 174.600 -0.060 0.000 1.331 200 S CA -0.224 57.903 58.200 -0.122 0.000 1.047 200 S CB 0.071 63.197 63.200 -0.125 0.000 0.859 200 S HN 0.395 nan 8.310 nan 0.000 0.514 201 F N -0.961 118.835 119.950 -0.257 0.000 2.631 201 F HA 0.709 5.236 4.527 -0.000 0.000 0.308 201 F C -1.143 174.514 175.800 -0.238 0.000 1.097 201 F CA -1.690 56.081 58.000 -0.382 0.000 0.952 201 F CB 0.648 39.100 39.000 -0.913 0.000 1.307 201 F HN 0.396 nan 8.300 nan 0.000 0.450 202 V N 2.455 122.413 119.914 0.073 0.000 2.583 202 V HA 0.673 4.793 4.120 -0.000 0.000 0.287 202 V C 0.293 176.440 176.094 0.088 0.000 1.051 202 V CA -0.138 62.182 62.300 0.034 0.000 1.010 202 V CB 0.966 32.818 31.823 0.049 0.000 0.988 202 V HN 1.106 nan 8.190 nan 0.000 0.478 203 A N 4.174 127.011 122.820 0.029 0.000 2.318 203 A HA 0.751 5.071 4.320 -0.000 0.000 0.324 203 A C -0.620 176.918 177.584 -0.076 0.000 1.170 203 A CA -0.402 51.643 52.037 0.013 0.000 0.810 203 A CB 0.964 19.993 19.000 0.049 0.000 1.198 203 A HN 0.774 nan 8.150 nan 0.000 0.484 204 D N 0.751 121.048 120.400 -0.172 0.000 2.583 204 D HA 0.407 5.047 4.640 -0.000 0.000 0.248 204 D C -1.133 175.154 176.300 -0.022 0.000 1.209 204 D CA 0.203 54.134 54.000 -0.114 0.000 0.848 204 D CB 1.633 42.346 40.800 -0.143 0.000 1.431 204 D HN 0.511 nan 8.370 nan 0.000 0.436 205 D N 0.704 121.148 120.400 0.072 0.000 2.699 205 D HA -0.094 4.546 4.640 -0.000 0.000 0.239 205 D C 0.728 177.075 176.300 0.078 0.000 1.136 205 D CA 1.701 55.772 54.000 0.117 0.000 0.668 205 D CB -1.315 39.624 40.800 0.232 0.000 1.060 205 D HN 0.814 nan 8.370 nan 0.000 0.429 206 G N -1.535 107.288 108.800 0.039 0.000 2.198 206 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.257 206 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.257 206 G C 0.533 175.433 174.900 -0.000 0.000 1.042 206 G CA 0.509 45.622 45.100 0.022 0.000 0.791 206 G HN 1.277 nan 8.290 nan 0.000 0.502 207 V N -1.749 118.142 119.914 -0.038 0.000 2.924 207 V HA 0.702 4.822 4.120 -0.000 0.000 0.305 207 V C 0.974 177.013 176.094 -0.092 0.000 1.073 207 V CA -0.853 61.365 62.300 -0.137 0.000 1.098 207 V CB 1.349 33.011 31.823 -0.268 0.000 1.000 207 V HN 0.351 nan 8.190 nan 0.000 0.484 208 I N 3.080 123.589 120.570 -0.101 0.000 2.378 208 I HA 0.401 4.570 4.170 -0.000 0.000 0.291 208 I C -0.388 175.722 176.117 -0.011 0.000 0.992 208 I CA -0.765 60.518 61.300 -0.029 0.000 1.154 208 I CB 1.804 39.810 38.000 0.011 0.000 1.315 208 I HN 0.429 nan 8.210 nan 0.000 0.448 209 V N 5.923 125.846 119.914 0.015 0.000 2.432 209 V HA 0.735 4.855 4.120 -0.000 0.000 0.275 209 V C 0.644 176.778 176.094 0.067 0.000 1.043 209 V CA 0.041 62.369 62.300 0.047 0.000 0.925 209 V CB 0.789 32.629 31.823 0.028 0.000 0.985 209 V HN 1.020 nan 8.190 nan 0.000 0.466 210 G N 4.771 113.633 108.800 0.103 0.000 2.846 210 G HA2 0.656 4.616 3.960 -0.000 0.000 0.299 210 G HA3 0.656 4.616 3.960 -0.000 0.000 0.299 210 G C -1.594 173.378 174.900 0.120 0.000 1.242 210 G CA -0.581 44.587 45.100 0.114 0.000 0.800 210 G HN 0.345 nan 8.290 nan 0.000 0.538 211 I N 1.048 121.686 120.570 0.114 0.000 2.509 211 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 211 I C 0.155 176.227 176.117 -0.074 0.000 1.020 211 I CA -0.735 60.564 61.300 -0.001 0.000 1.088 211 I CB 1.485 39.434 38.000 -0.085 0.000 1.267 211 I HN 0.424 nan 8.210 nan 0.000 0.430 212 S N 4.858 120.474 115.700 -0.140 0.000 2.513 212 S HA 0.322 4.792 4.470 -0.000 0.000 0.276 212 S C 0.078 174.393 174.600 -0.474 0.000 1.254 212 S CA -0.101 57.990 58.200 -0.182 0.000 1.053 212 S CB 0.102 63.056 63.200 -0.409 0.000 0.958 212 S HN 0.569 nan 8.310 nan 0.000 0.491 213 H N 4.110 123.156 119.070 -0.040 0.000 2.469 213 H HA 0.304 4.860 4.556 -0.000 0.000 0.286 213 H C 1.133 176.360 175.328 -0.169 0.000 1.106 213 H CA -0.117 55.901 56.048 -0.049 0.000 1.055 213 H CB 0.132 29.938 29.762 0.072 0.000 1.618 213 H HN 0.666 nan 8.280 nan 0.000 0.559 214 M N -0.730 118.559 119.600 -0.518 0.000 2.132 214 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 214 M C 0.911 177.068 176.300 -0.238 0.000 1.065 214 M CA 1.794 56.756 55.300 -0.563 0.000 1.122 214 M CB 0.089 32.042 32.600 -1.079 0.000 1.365 214 M HN 0.466 nan 8.290 nan 0.000 0.411 215 c N -0.642 117.819 118.600 -0.232 0.000 2.469 215 c HA 0.251 4.821 4.570 -0.000 0.000 0.309 215 c C 1.090 175.142 174.090 -0.064 0.000 1.385 215 c CA -0.261 55.993 56.329 -0.124 0.000 1.890 215 c CB 0.186 42.620 42.510 -0.127 0.000 2.245 215 c HN 0.411 nan 8.230 nan 0.000 0.530 216 S N 0.854 116.515 115.700 -0.066 0.000 2.454 216 S HA 0.639 5.109 4.470 -0.000 0.000 0.306 216 S C -0.444 174.193 174.600 0.063 0.000 1.100 216 S CA -0.330 57.864 58.200 -0.011 0.000 1.087 216 S CB 0.994 64.181 63.200 -0.023 0.000 1.019 216 S HN 0.258 nan 8.310 nan 0.000 0.480 217 L N 0.000 121.283 121.223 0.099 0.000 2.949 217 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 217 L CA 0.000 54.942 54.840 0.171 0.000 0.813 217 L CB 0.000 42.109 42.059 0.084 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502