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_A 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 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 V N 3.524 123.443 119.914 0.009 0.000 2.488 2 V HA 0.316 4.436 4.120 -0.001 0.000 0.277 2 V C -0.267 175.828 176.094 0.003 0.000 1.046 2 V CA -0.282 62.020 62.300 0.004 0.000 0.986 2 V CB 1.093 32.919 31.823 0.005 0.000 0.989 2 V HN 0.584 nan 8.190 nan 0.000 0.475 3 D N 3.045 123.447 120.400 0.003 0.000 2.302 3 D HA 0.171 4.811 4.640 -0.001 0.000 0.248 3 D C 1.073 177.388 176.300 0.025 0.000 1.094 3 D CA -0.332 53.675 54.000 0.012 0.000 0.897 3 D CB 1.679 42.487 40.800 0.014 0.000 1.200 3 D HN 0.519 nan 8.370 nan 0.000 0.429 4 I N 3.308 123.894 120.570 0.027 0.000 2.567 4 I HA -0.224 3.946 4.170 -0.001 0.000 0.257 4 I C 2.199 178.380 176.117 0.107 0.000 1.184 4 I CA 0.896 62.213 61.300 0.028 0.000 1.451 4 I CB 0.108 38.105 38.000 -0.005 0.000 1.089 4 I HN 0.359 nan 8.210 nan 0.000 0.441 5 R N 0.182 120.766 120.500 0.139 0.000 2.280 5 R HA -0.100 4.240 4.340 -0.001 0.000 0.207 5 R C 0.919 177.356 176.300 0.228 0.000 1.043 5 R CA 0.861 57.109 56.100 0.248 0.000 1.006 5 R CB -0.086 30.300 30.300 0.144 0.000 0.885 5 R HN 0.371 nan 8.270 nan 0.000 0.467 6 D N -0.059 120.413 120.400 0.120 0.000 2.349 6 D HA 0.032 4.671 4.640 -0.001 0.000 0.214 6 D C -0.028 176.328 176.300 0.094 0.000 1.063 6 D CA 0.198 54.216 54.000 0.031 0.000 0.847 6 D CB 0.497 41.256 40.800 -0.068 0.000 0.933 6 D HN -0.088 nan 8.370 nan 0.000 0.513 7 V N 2.007 122.057 119.914 0.227 0.000 2.740 7 V HA 0.019 4.139 4.120 -0.001 0.000 0.303 7 V C 0.598 176.965 176.094 0.455 0.000 1.054 7 V CA 0.276 62.723 62.300 0.246 0.000 1.106 7 V CB 0.966 32.872 31.823 0.138 0.000 0.957 7 V HN 0.145 nan 8.190 nan 0.000 0.486 8 K N 4.652 125.257 120.400 0.341 0.000 2.395 8 K HA 0.727 5.047 4.320 -0.001 0.000 0.247 8 K C -1.640 175.159 176.600 0.332 0.000 0.973 8 K CA -0.965 55.560 56.287 0.397 0.000 0.828 8 K CB 2.299 35.024 32.500 0.374 0.000 1.272 8 K HN 0.329 nan 8.250 nan 0.000 0.439 9 I N 1.820 122.571 120.570 0.301 0.000 2.465 9 I HA 0.226 4.396 4.170 -0.001 0.000 0.291 9 I C -0.726 175.342 176.117 -0.080 0.000 1.014 9 I CA -0.646 60.691 61.300 0.062 0.000 1.093 9 I CB 1.766 39.757 38.000 -0.015 0.000 1.267 9 I HN 0.682 nan 8.210 nan 0.000 0.431 10 S N 6.133 121.738 115.700 -0.159 0.000 2.442 10 S HA 0.574 5.044 4.470 -0.001 0.000 0.297 10 S C -0.556 173.876 174.600 -0.281 0.000 1.131 10 S CA -0.348 57.788 58.200 -0.106 0.000 1.092 10 S CB 0.620 63.849 63.200 0.047 0.000 0.998 10 S HN 0.266 nan 8.310 nan 0.000 0.478 11 F N 3.762 123.737 119.950 0.043 0.000 2.291 11 F HA 0.344 4.871 4.527 -0.001 0.000 0.368 11 F C -1.701 174.143 175.800 0.073 0.000 1.085 11 F CA -2.063 55.976 58.000 0.065 0.000 1.165 11 F CB 0.802 39.853 39.000 0.086 0.000 1.429 11 F HN 0.422 nan 8.300 nan 0.000 0.503 12 P HA -0.074 nan 4.420 nan 0.000 0.217 12 P C 0.345 177.764 177.300 0.198 0.000 1.162 12 P CA 1.480 64.703 63.100 0.205 0.000 0.901 12 P CB 0.265 32.033 31.700 0.113 0.000 0.793 13 G N -3.718 105.180 108.800 0.162 0.000 2.368 13 G HA2 0.297 4.257 3.960 -0.001 0.000 0.301 13 G HA3 0.297 4.257 3.960 -0.001 0.000 0.301 13 G C -1.433 173.509 174.900 0.071 0.000 1.640 13 G CA -0.691 44.481 45.100 0.120 0.000 0.941 13 G HN -0.149 nan 8.290 nan 0.000 0.695 14 T N 0.656 115.235 114.554 0.042 0.000 2.824 14 T HA 0.726 5.076 4.350 -0.001 0.000 0.280 14 T C -0.201 174.425 174.700 -0.124 0.000 0.995 14 T CA -0.291 61.783 62.100 -0.042 0.000 1.009 14 T CB 1.718 70.597 68.868 0.020 0.000 0.955 14 T HN 0.715 nan 8.240 nan 0.000 0.452 15 Q N 2.992 122.638 119.800 -0.257 0.000 2.487 15 Q HA 0.152 4.492 4.340 -0.001 0.000 0.234 15 Q C -0.935 174.845 176.000 -0.367 0.000 0.828 15 Q CA -0.629 55.034 55.803 -0.233 0.000 0.907 15 Q CB 0.906 29.571 28.738 -0.121 0.000 1.462 15 Q HN 0.650 nan 8.270 nan 0.000 0.442 16 N N 4.716 123.165 118.700 -0.418 0.000 2.138 16 N HA -0.064 4.676 4.740 -0.001 0.000 0.271 16 N C -1.625 173.799 175.510 -0.144 0.000 1.272 16 N CA 0.175 53.023 53.050 -0.336 0.000 0.819 16 N CB 0.902 39.395 38.487 0.010 0.000 1.052 16 N HN 0.550 nan 8.380 nan 0.000 0.479 17 P HA 0.083 nan 4.420 nan 0.000 0.256 17 P C -0.301 176.977 177.300 -0.036 0.000 1.384 17 P CA 0.271 63.402 63.100 0.052 0.000 0.879 17 P CB 0.135 31.919 31.700 0.140 0.000 1.403 18 K N 1.111 121.337 120.400 -0.289 0.000 2.253 18 K HA 0.304 4.624 4.320 -0.001 0.000 0.277 18 K C -1.263 175.108 176.600 -0.383 0.000 1.053 18 K CA -0.569 55.621 56.287 -0.161 0.000 0.892 18 K CB 0.192 32.647 32.500 -0.076 0.000 1.102 18 K HN -0.159 nan 8.250 nan 0.000 0.469 19 F N 6.612 126.677 119.950 0.190 0.000 2.564 19 F HA 0.271 4.798 4.527 -0.001 0.000 0.368 19 F C -2.015 173.936 175.800 0.251 0.000 1.127 19 F CA -2.351 55.757 58.000 0.180 0.000 1.170 19 F CB 1.229 40.348 39.000 0.199 0.000 1.397 19 F HN 0.405 nan 8.300 nan 0.000 0.493 20 P HA 0.028 nan 4.420 nan 0.000 0.264 20 P C -0.599 177.007 177.300 0.511 0.000 1.193 20 P CA 0.871 64.189 63.100 0.364 0.000 0.763 20 P CB 0.770 32.650 31.700 0.299 0.000 0.810 21 H N 1.733 120.984 119.070 0.303 0.000 2.917 21 H HA 0.499 5.055 4.556 -0.000 0.000 0.299 21 H C -1.828 173.670 175.328 0.284 0.000 1.418 21 H CA -0.974 55.258 56.048 0.307 0.000 1.138 21 H CB 0.334 30.065 29.762 -0.052 0.000 1.830 21 H HN 0.206 nan 8.280 nan 0.000 0.514 22 L N 0.992 122.349 121.223 0.223 0.000 2.370 22 L HA 0.640 4.980 4.340 -0.001 0.000 0.266 22 L C -0.062 176.896 176.870 0.146 0.000 1.002 22 L CA -0.854 54.016 54.840 0.050 0.000 0.818 22 L CB 2.641 44.650 42.059 -0.083 0.000 1.325 22 L HN 0.586 nan 8.230 nan 0.000 0.418 23 R N 1.696 122.256 120.500 0.099 0.000 2.502 23 R HA 0.459 4.798 4.340 -0.001 0.000 0.298 23 R C -1.518 174.846 176.300 0.107 0.000 1.018 23 R CA -0.580 55.637 56.100 0.195 0.000 0.899 23 R CB 1.318 31.784 30.300 0.277 0.000 1.181 23 R HN 0.336 nan 8.270 nan 0.000 0.444 24 F N 4.512 124.554 119.950 0.153 0.000 2.484 24 F HA 0.065 4.592 4.527 -0.001 0.000 0.360 24 F C 1.820 177.690 175.800 0.117 0.000 1.101 24 F CA -0.173 57.928 58.000 0.168 0.000 1.251 24 F CB 0.772 39.846 39.000 0.124 0.000 1.132 24 F HN 0.443 nan 8.300 nan 0.000 0.570 25 M N 0.712 120.444 119.600 0.220 0.000 2.159 25 M HA -0.142 4.337 4.480 -0.001 0.000 0.263 25 M C 0.736 177.116 176.300 0.134 0.000 1.063 25 M CA 1.320 56.700 55.300 0.133 0.000 1.110 25 M CB -0.750 31.892 32.600 0.071 0.000 1.374 25 M HN 0.595 nan 8.290 nan 0.000 0.411 26 Q N 1.623 121.524 119.800 0.169 0.000 2.271 26 Q HA 0.210 4.550 4.340 -0.001 0.000 0.258 26 Q C -0.416 175.650 176.000 0.110 0.000 0.936 26 Q CA -0.370 55.504 55.803 0.117 0.000 0.909 26 Q CB 1.486 30.285 28.738 0.101 0.000 1.253 26 Q HN 0.373 nan 8.270 nan 0.000 0.440 27 T N 0.988 115.587 114.554 0.075 0.000 2.868 27 T HA 0.352 4.701 4.350 -0.001 0.000 0.292 27 T C 0.483 175.206 174.700 0.039 0.000 1.028 27 T CA -0.685 61.449 62.100 0.057 0.000 1.059 27 T CB 0.483 69.378 68.868 0.045 0.000 0.991 27 T HN 0.517 nan 8.240 nan 0.000 0.531 28 L N 2.662 123.901 121.223 0.026 0.000 2.453 28 L HA 0.425 4.765 4.340 -0.001 0.000 0.261 28 L C -1.539 175.344 176.870 0.021 0.000 1.179 28 L CA -2.236 52.614 54.840 0.016 0.000 0.813 28 L CB 0.364 42.431 42.059 0.013 0.000 1.110 28 L HN 0.589 nan 8.230 nan 0.000 0.466 29 P HA 0.209 nan 4.420 nan 0.000 0.282 29 P C -1.118 176.196 177.300 0.023 0.000 1.287 29 P CA -0.588 62.524 63.100 0.019 0.000 0.792 29 P CB 0.858 32.567 31.700 0.016 0.000 1.163 30 A N 0.183 123.016 122.820 0.021 0.000 2.477 30 A HA 0.477 4.796 4.320 -0.001 0.000 0.246 30 A C 0.316 177.918 177.584 0.031 0.000 1.078 30 A CA -0.056 51.995 52.037 0.023 0.000 0.770 30 A CB -0.560 18.448 19.000 0.013 0.000 1.011 30 A HN 0.442 nan 8.150 nan 0.000 0.494 31 V N 0.473 120.418 119.914 0.052 0.000 2.925 31 V HA 0.754 4.873 4.120 -0.001 0.000 0.311 31 V C 0.253 176.414 176.094 0.110 0.000 1.104 31 V CA -0.736 61.607 62.300 0.072 0.000 0.954 31 V CB 1.818 33.694 31.823 0.088 0.000 1.022 31 V HN 1.026 nan 8.190 nan 0.000 0.427 32 R N 1.255 121.784 120.500 0.049 0.000 2.437 32 R HA 0.540 4.879 4.340 -0.001 0.000 0.257 32 R C 0.188 176.351 176.300 -0.229 0.000 0.927 32 R CA -0.367 55.722 56.100 -0.019 0.000 1.078 32 R CB 0.524 30.785 30.300 -0.066 0.000 1.161 32 R HN 0.805 nan 8.270 nan 0.000 0.529 33 Q N 0.652 120.398 119.800 -0.091 0.000 2.418 33 Q HA 0.551 4.891 4.340 -0.001 0.000 0.282 33 Q C -2.062 174.004 176.000 0.111 0.000 1.044 33 Q CA -1.075 54.634 55.803 -0.157 0.000 0.813 33 Q CB 2.889 31.533 28.738 -0.156 0.000 1.428 33 Q HN 0.016 nan 8.270 nan 0.000 0.402 34 L N 0.364 121.715 121.223 0.213 0.000 2.549 34 L HA 0.541 4.880 4.340 -0.001 0.000 0.259 34 L C -1.627 175.321 176.870 0.131 0.000 0.934 34 L CA 0.158 55.059 54.840 0.102 0.000 0.865 34 L CB 2.802 44.764 42.059 -0.161 0.000 1.352 34 L HN 0.654 nan 8.230 nan 0.000 0.410 35 T N 3.494 118.107 114.554 0.099 0.000 2.840 35 T HA 0.670 5.019 4.350 -0.001 0.000 0.287 35 T C -1.089 173.679 174.700 0.114 0.000 0.991 35 T CA -0.399 61.796 62.100 0.158 0.000 0.964 35 T CB 1.508 70.474 68.868 0.163 0.000 0.954 35 T HN 0.264 nan 8.240 nan 0.000 0.438 36 V N 3.135 123.068 119.914 0.032 0.000 2.378 36 V HA 0.462 4.582 4.120 -0.001 0.000 0.288 36 V C -0.168 175.939 176.094 0.022 0.000 1.016 36 V CA -0.715 61.507 62.300 -0.131 0.000 0.840 36 V CB 1.130 32.652 31.823 -0.501 0.000 0.994 36 V HN 1.009 nan 8.190 nan 0.000 0.431 37 c N 5.415 124.048 118.600 0.055 0.000 2.561 37 c HA 0.957 5.526 4.570 -0.001 0.000 0.319 37 c C -0.337 173.684 174.090 -0.116 0.000 1.198 37 c CA -0.445 55.916 56.329 0.053 0.000 1.665 37 c CB 1.592 44.290 42.510 0.314 0.000 2.258 37 c HN 0.971 nan 8.230 nan 0.000 0.493 38 Q N 1.942 121.540 119.800 -0.337 0.000 2.702 38 Q HA 0.413 4.752 4.340 -0.001 0.000 0.289 38 Q C -2.007 173.745 176.000 -0.414 0.000 0.923 38 Q CA -0.747 54.850 55.803 -0.342 0.000 0.787 38 Q CB 1.093 29.654 28.738 -0.294 0.000 1.476 38 Q HN 0.788 nan 8.270 nan 0.000 0.402 39 R N 1.206 121.581 120.500 -0.208 0.000 2.346 39 R HA 0.744 5.083 4.340 -0.001 0.000 0.311 39 R C -0.051 176.408 176.300 0.265 0.000 0.983 39 R CA -0.322 55.788 56.100 0.017 0.000 0.880 39 R CB 0.995 31.270 30.300 -0.041 0.000 1.100 39 R HN 0.658 nan 8.270 nan 0.000 0.453 40 I N -1.590 119.208 120.570 0.379 0.000 2.730 40 I HA 0.518 4.688 4.170 -0.001 0.000 0.298 40 I C -1.009 175.278 176.117 0.284 0.000 1.089 40 I CA -0.995 60.513 61.300 0.347 0.000 1.041 40 I CB 2.433 40.497 38.000 0.107 0.000 1.235 40 I HN 0.435 nan 8.210 nan 0.000 0.423 41 K N 6.434 126.792 120.400 -0.070 0.000 2.575 41 K HA 0.515 4.835 4.320 -0.001 0.000 0.236 41 K C -2.811 173.628 176.600 -0.269 0.000 0.976 41 K CA -1.704 54.359 56.287 -0.373 0.000 0.985 41 K CB 1.740 33.557 32.500 -1.137 0.000 1.198 41 K HN 0.436 nan 8.250 nan 0.000 0.464 42 P HA 0.071 nan 4.420 nan 0.000 0.275 42 P C -0.280 176.893 177.300 -0.212 0.000 1.227 42 P CA -0.359 62.585 63.100 -0.260 0.000 0.781 42 P CB 0.531 32.250 31.700 0.031 0.000 0.906 43 F N 0.754 120.364 119.950 -0.567 0.000 2.731 43 F HA 0.134 4.661 4.527 -0.001 0.000 0.298 43 F C 1.213 176.882 175.800 -0.218 0.000 1.106 43 F CA 0.226 58.017 58.000 -0.349 0.000 1.329 43 F CB -0.743 38.066 39.000 -0.317 0.000 1.100 43 F HN 0.454 nan 8.300 nan 0.000 0.592 44 H N -4.236 114.817 119.070 -0.028 0.000 3.012 44 H HA 0.544 5.100 4.556 -0.000 0.000 0.367 44 H C 0.609 175.938 175.328 0.002 0.000 1.211 44 H CA -1.176 54.861 56.048 -0.019 0.000 1.139 44 H CB 0.758 30.498 29.762 -0.036 0.000 1.838 44 H HN -0.241 nan 8.280 nan 0.000 0.550 45 R N 0.372 120.998 120.500 0.210 0.000 2.119 45 R HA -0.017 4.322 4.340 -0.001 0.000 0.222 45 R C 0.243 176.678 176.300 0.225 0.000 1.088 45 R CA 0.643 56.844 56.100 0.168 0.000 0.984 45 R CB -0.115 30.247 30.300 0.105 0.000 0.884 45 R HN 0.779 nan 8.270 nan 0.000 0.447 46 N N 1.393 120.215 118.700 0.204 0.000 2.453 46 N HA -0.045 4.694 4.740 -0.001 0.000 0.253 46 N C -0.503 175.138 175.510 0.217 0.000 1.252 46 N CA 0.202 53.317 53.050 0.108 0.000 0.917 46 N CB 0.275 38.735 38.487 -0.044 0.000 1.117 46 N HN -0.222 nan 8.380 nan 0.000 0.442 47 T N 0.106 114.725 114.554 0.108 0.000 2.933 47 T HA 0.342 4.691 4.350 -0.001 0.000 0.306 47 T C 0.637 175.466 174.700 0.215 0.000 1.045 47 T CA 0.214 62.404 62.100 0.150 0.000 1.143 47 T CB 0.105 68.988 68.868 0.025 0.000 1.003 47 T HN 0.705 nan 8.240 nan 0.000 0.540 48 G N 1.567 110.509 108.800 0.236 0.000 2.719 48 G HA2 0.549 4.509 3.960 -0.001 0.000 0.298 48 G HA3 0.549 4.509 3.960 -0.001 0.000 0.298 48 G C -1.862 173.078 174.900 0.066 0.000 1.411 48 G CA -0.774 44.543 45.100 0.362 0.000 0.991 48 G HN 0.564 nan 8.290 nan 0.000 0.509 49 Y N 1.558 121.970 120.300 0.188 0.000 2.326 49 Y HA 0.421 4.971 4.550 -0.001 0.000 0.337 49 Y C 1.333 177.191 175.900 -0.071 0.000 1.023 49 Y CA -0.595 57.528 58.100 0.038 0.000 1.143 49 Y CB 1.665 40.139 38.460 0.023 0.000 1.183 49 Y HN 0.392 nan 8.280 nan 0.000 0.485 50 I N 1.461 121.940 120.570 -0.152 0.000 2.522 50 I HA -0.040 4.130 4.170 -0.001 0.000 0.240 50 I C 0.047 176.098 176.117 -0.110 0.000 1.078 50 I CA 0.519 61.617 61.300 -0.336 0.000 1.422 50 I CB 0.252 37.889 38.000 -0.606 0.000 1.188 50 I HN 0.360 nan 8.210 nan 0.000 0.442 51 F N 1.694 121.541 119.950 -0.171 0.000 2.388 51 F HA 0.467 4.994 4.527 -0.001 0.000 0.358 51 F C 0.039 175.854 175.800 0.025 0.000 1.122 51 F CA -0.640 57.321 58.000 -0.064 0.000 1.056 51 F CB 1.239 40.199 39.000 -0.066 0.000 1.155 51 F HN -0.252 nan 8.300 nan 0.000 0.461 52 S N 6.652 122.233 115.700 -0.198 0.000 2.552 52 S HA 0.551 5.021 4.470 -0.001 0.000 0.314 52 S C -1.257 173.226 174.600 -0.194 0.000 1.099 52 S CA -0.528 57.624 58.200 -0.079 0.000 1.070 52 S CB 0.745 63.924 63.200 -0.036 0.000 0.998 52 S HN 0.851 nan 8.310 nan 0.000 0.474 53 C N 5.270 124.558 119.300 -0.020 0.000 2.345 53 C HA 0.924 5.384 4.460 -0.001 0.000 0.323 53 C C 0.012 175.022 174.990 0.032 0.000 1.276 53 C CA -0.055 58.959 59.018 -0.007 0.000 1.543 53 C CB -0.316 27.503 27.740 0.132 0.000 2.211 53 C HN 1.069 nan 8.230 nan 0.000 0.493 54 A N 4.384 127.211 122.820 0.012 0.000 2.449 54 A HA 0.912 5.231 4.320 -0.001 0.000 0.302 54 A C -0.108 177.487 177.584 0.018 0.000 1.048 54 A CA -0.216 51.829 52.037 0.013 0.000 0.708 54 A CB 1.590 20.585 19.000 -0.007 0.000 1.274 54 A HN 1.110 nan 8.150 nan 0.000 0.410 55 T N -1.448 113.118 114.554 0.021 0.000 2.940 55 T HA 0.538 4.888 4.350 -0.001 0.000 0.288 55 T C 1.378 176.083 174.700 0.009 0.000 1.045 55 T CA 0.145 62.258 62.100 0.022 0.000 1.018 55 T CB 1.154 70.044 68.868 0.037 0.000 1.151 55 T HN 1.386 nan 8.240 nan 0.000 0.529 56 S N 1.331 117.036 115.700 0.008 0.000 2.387 56 S HA -0.230 4.239 4.470 -0.001 0.000 0.230 56 S C 1.584 176.183 174.600 -0.002 0.000 1.035 56 S CA 1.493 59.693 58.200 -0.001 0.000 1.014 56 S CB -0.947 62.254 63.200 0.002 0.000 0.836 56 S HN 0.899 nan 8.310 nan 0.000 0.466 57 N N 0.530 119.234 118.700 0.007 0.000 2.353 57 N HA 0.055 4.795 4.740 -0.001 0.000 0.185 57 N C 0.272 175.786 175.510 0.006 0.000 1.098 57 N CA 0.216 53.270 53.050 0.007 0.000 0.872 57 N CB 0.011 38.508 38.487 0.018 0.000 0.970 57 N HN 0.507 nan 8.380 nan 0.000 0.467 58 Q N 1.547 121.352 119.800 0.007 0.000 2.709 58 Q HA 0.120 4.459 4.340 -0.001 0.000 0.232 58 Q C -0.555 175.441 176.000 -0.008 0.000 0.856 58 Q CA -0.469 55.335 55.803 0.001 0.000 0.788 58 Q CB 0.909 29.660 28.738 0.022 0.000 1.386 58 Q HN 0.165 nan 8.270 nan 0.000 0.453 59 D N 1.666 122.049 120.400 -0.028 0.000 2.348 59 D HA -0.077 4.563 4.640 -0.001 0.000 0.216 59 D C -0.418 175.857 176.300 -0.042 0.000 0.970 59 D CA 0.417 54.394 54.000 -0.038 0.000 0.889 59 D CB 0.345 41.110 40.800 -0.059 0.000 0.912 59 D HN 0.319 nan 8.370 nan 0.000 0.524 60 N N 0.745 119.416 118.700 -0.047 0.000 2.699 60 N HA 0.072 4.812 4.740 -0.001 0.000 0.317 60 N C 1.035 176.514 175.510 -0.053 0.000 1.661 60 N CA -0.281 52.731 53.050 -0.063 0.000 0.979 60 N CB 1.025 39.455 38.487 -0.094 0.000 1.329 60 N HN 0.075 nan 8.380 nan 0.000 0.497 61 Q N -0.361 119.444 119.800 0.007 0.000 2.046 61 Q HA 0.047 4.387 4.340 -0.001 0.000 0.200 61 Q C -0.311 175.732 176.000 0.072 0.000 0.975 61 Q CA 1.077 56.913 55.803 0.054 0.000 0.836 61 Q CB 0.226 29.035 28.738 0.118 0.000 0.896 61 Q HN 0.421 nan 8.270 nan 0.000 0.428 62 F N -0.111 119.794 119.950 -0.076 0.000 2.651 62 F HA 0.385 4.911 4.527 -0.000 0.000 0.329 62 F C -1.663 174.147 175.800 0.017 0.000 1.186 62 F CA -0.842 57.099 58.000 -0.098 0.000 1.046 62 F CB 1.095 40.059 39.000 -0.060 0.000 1.296 62 F HN -0.180 nan 8.300 nan 0.000 0.497 63 I N 4.452 124.876 120.570 -0.244 0.000 2.571 63 I HA 0.458 4.628 4.170 -0.001 0.000 0.289 63 I C -0.551 175.459 176.117 -0.178 0.000 1.115 63 I CA -0.898 60.390 61.300 -0.020 0.000 1.045 63 I CB 2.285 40.322 38.000 0.062 0.000 1.238 63 I HN 0.580 nan 8.210 nan 0.000 0.424 64 T N 1.607 116.099 114.554 -0.105 0.000 2.929 64 T HA 0.848 5.197 4.350 -0.001 0.000 0.284 64 T C -0.045 174.513 174.700 -0.236 0.000 1.014 64 T CA -0.553 61.322 62.100 -0.375 0.000 1.051 64 T CB 1.852 70.297 68.868 -0.705 0.000 1.028 64 T HN 0.827 nan 8.240 nan 0.000 0.485 65 S N 1.337 116.890 115.700 -0.245 0.000 2.643 65 S HA 0.803 5.273 4.470 -0.001 0.000 0.270 65 S C -0.933 173.652 174.600 -0.024 0.000 1.166 65 S CA -1.134 56.905 58.200 -0.270 0.000 0.815 65 S CB 1.506 64.339 63.200 -0.611 0.000 1.139 65 S HN 1.437 nan 8.310 nan 0.000 0.472 66 M N -0.136 119.490 119.600 0.044 0.000 2.682 66 M HA 0.875 5.354 4.480 -0.001 0.000 0.272 66 M C -2.097 174.345 176.300 0.236 0.000 1.232 66 M CA -0.968 54.405 55.300 0.120 0.000 0.849 66 M CB 1.829 34.466 32.600 0.063 0.000 1.695 66 M HN 1.267 nan 8.290 nan 0.000 0.481 67 Y N -1.651 118.670 120.300 0.036 0.000 2.662 67 Y HA 0.768 5.318 4.550 -0.000 0.000 0.334 67 Y C -2.434 173.448 175.900 -0.031 0.000 1.185 67 Y CA -1.396 56.709 58.100 0.008 0.000 1.074 67 Y CB 0.764 39.191 38.460 -0.054 0.000 1.330 67 Y HN 0.587 nan 8.280 nan 0.000 0.458 68 V N 3.848 123.863 119.914 0.168 0.000 2.398 68 V HA 0.403 4.523 4.120 -0.001 0.000 0.286 68 V C -0.138 176.035 176.094 0.132 0.000 1.026 68 V CA -1.138 61.183 62.300 0.035 0.000 0.868 68 V CB 1.205 33.044 31.823 0.028 0.000 0.982 68 V HN 0.677 nan 8.190 nan 0.000 0.443 69 K N 1.792 122.214 120.400 0.037 0.000 2.187 69 K HA 0.188 4.507 4.320 -0.001 0.000 0.247 69 K C 1.632 178.262 176.600 0.050 0.000 1.019 69 K CA 0.066 56.406 56.287 0.087 0.000 0.893 69 K CB 0.487 32.998 32.500 0.018 0.000 1.025 69 K HN 0.624 nan 8.250 nan 0.000 0.500 70 S N 1.049 116.774 115.700 0.042 0.000 2.387 70 S HA -0.176 4.294 4.470 -0.001 0.000 0.230 70 S C 0.996 175.604 174.600 0.013 0.000 1.035 70 S CA 2.045 60.259 58.200 0.022 0.000 1.014 70 S CB -0.263 62.945 63.200 0.014 0.000 0.836 70 S HN 0.632 nan 8.310 nan 0.000 0.466 71 D N -0.713 119.691 120.400 0.007 0.000 2.336 71 D HA 0.214 4.854 4.640 -0.001 0.000 0.229 71 D C 1.286 177.584 176.300 -0.003 0.000 1.061 71 D CA 0.874 54.874 54.000 0.001 0.000 0.875 71 D CB -0.765 40.033 40.800 -0.003 0.000 0.904 71 D HN 0.535 nan 8.370 nan 0.000 0.525 72 G N -0.578 108.219 108.800 -0.005 0.000 2.176 72 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.253 72 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.253 72 G C 0.405 175.278 174.900 -0.045 0.000 0.979 72 G CA 0.263 45.354 45.100 -0.014 0.000 0.641 72 G HN 0.454 nan 8.290 nan 0.000 0.530 73 T N 1.372 115.894 114.554 -0.054 0.000 2.901 73 T HA 0.442 4.792 4.350 -0.001 0.000 0.301 73 T C 0.386 174.999 174.700 -0.145 0.000 1.012 73 T CA 0.072 62.119 62.100 -0.088 0.000 1.135 73 T CB 1.571 70.393 68.868 -0.078 0.000 0.936 73 T HN 0.627 nan 8.240 nan 0.000 0.539 74 L N 4.256 125.376 121.223 -0.171 0.000 2.331 74 L HA 0.428 4.768 4.340 -0.001 0.000 0.278 74 L C -0.198 176.514 176.870 -0.263 0.000 1.106 74 L CA -0.029 54.678 54.840 -0.221 0.000 0.824 74 L CB 0.400 42.327 42.059 -0.221 0.000 1.142 74 L HN 0.474 nan 8.230 nan 0.000 0.443 75 N N 4.356 122.820 118.700 -0.394 0.000 2.399 75 N HA 0.565 5.305 4.740 -0.001 0.000 0.280 75 N C -1.554 173.814 175.510 -0.238 0.000 1.008 75 N CA -0.283 52.496 53.050 -0.451 0.000 0.894 75 N CB 1.466 39.318 38.487 -1.058 0.000 1.273 75 N HN 0.540 nan 8.380 nan 0.000 0.486 76 L N 1.364 122.546 121.223 -0.069 0.000 2.296 76 L HA 0.747 5.087 4.340 -0.001 0.000 0.286 76 L C 0.813 177.755 176.870 0.119 0.000 1.023 76 L CA -0.867 53.982 54.840 0.014 0.000 0.812 76 L CB 1.739 43.688 42.059 -0.183 0.000 1.223 76 L HN 0.490 nan 8.230 nan 0.000 0.421 77 G N 2.643 111.529 108.800 0.144 0.000 2.473 77 G HA2 0.719 4.678 3.960 -0.001 0.000 0.321 77 G HA3 0.719 4.678 3.960 -0.001 0.000 0.321 77 G C -1.824 172.985 174.900 -0.151 0.000 1.200 77 G CA -0.417 44.518 45.100 -0.275 0.000 0.963 77 G HN 0.351 nan 8.290 nan 0.000 0.483 78 L N -0.311 120.740 121.223 -0.287 0.000 2.445 78 L HA 0.704 5.043 4.340 -0.001 0.000 0.262 78 L C -0.717 175.941 176.870 -0.354 0.000 0.974 78 L CA -0.673 53.985 54.840 -0.303 0.000 0.822 78 L CB 2.448 44.383 42.059 -0.206 0.000 1.339 78 L HN 0.642 nan 8.230 nan 0.000 0.409 79 Q N 3.397 122.948 119.800 -0.415 0.000 2.304 79 Q HA 0.775 5.114 4.340 -0.001 0.000 0.270 79 Q C -2.198 173.526 176.000 -0.459 0.000 1.035 79 Q CA -0.688 54.918 55.803 -0.329 0.000 0.781 79 Q CB 2.320 30.950 28.738 -0.180 0.000 1.261 79 Q HN 0.590 nan 8.270 nan 0.000 0.444 80 V N 4.235 123.903 119.914 -0.410 0.000 2.588 80 V HA 0.325 4.445 4.120 -0.001 0.000 0.304 80 V C -0.156 175.719 176.094 -0.365 0.000 1.042 80 V CA -0.736 61.285 62.300 -0.465 0.000 0.877 80 V CB 1.561 32.998 31.823 -0.644 0.000 0.996 80 V HN 1.058 nan 8.190 nan 0.000 0.425 81 N N 3.887 122.364 118.700 -0.372 0.000 2.705 81 N HA -0.244 4.496 4.740 -0.001 0.000 0.255 81 N C 0.688 176.058 175.510 -0.233 0.000 1.008 81 N CA 1.456 54.269 53.050 -0.395 0.000 0.742 81 N CB -0.707 37.258 38.487 -0.869 0.000 0.906 81 N HN 1.861 nan 8.380 nan 0.000 0.541 82 A N -1.661 121.058 122.820 -0.168 0.000 2.826 82 A HA -0.254 4.065 4.320 -0.001 0.000 0.274 82 A C 1.077 178.595 177.584 -0.109 0.000 1.443 82 A CA 1.590 53.555 52.037 -0.120 0.000 0.833 82 A CB -2.416 16.530 19.000 -0.089 0.000 1.023 82 A HN 1.780 nan 8.150 nan 0.000 0.600 83 S N 0.110 115.729 115.700 -0.134 0.000 2.626 83 S HA 0.642 5.112 4.470 -0.001 0.000 0.257 83 S C 0.666 175.216 174.600 -0.083 0.000 1.288 83 S CA 0.165 58.304 58.200 -0.102 0.000 0.980 83 S CB 0.740 63.871 63.200 -0.114 0.000 0.975 83 S HN 1.929 nan 8.310 nan 0.000 0.577 84 S N 0.737 116.402 115.700 -0.058 0.000 2.614 84 S HA 0.287 4.756 4.470 -0.001 0.000 0.265 84 S C -0.120 174.436 174.600 -0.074 0.000 1.303 84 S CA -0.974 57.203 58.200 -0.038 0.000 1.000 84 S CB -0.253 62.942 63.200 -0.009 0.000 0.935 84 S HN 0.701 nan 8.310 nan 0.000 0.551 85 N N 2.049 120.709 118.700 -0.066 0.000 2.475 85 N HA 0.142 4.882 4.740 -0.001 0.000 0.267 85 N C -0.595 174.739 175.510 -0.294 0.000 1.169 85 N CA 0.060 52.981 53.050 -0.216 0.000 0.947 85 N CB 0.417 38.775 38.487 -0.216 0.000 1.061 85 N HN 0.469 nan 8.380 nan 0.000 0.466 86 K N 2.931 123.117 120.400 -0.356 0.000 2.213 86 K HA 0.314 4.634 4.320 -0.001 0.000 0.270 86 K C -0.640 175.744 176.600 -0.360 0.000 1.002 86 K CA -0.432 55.716 56.287 -0.231 0.000 0.868 86 K CB 0.758 33.184 32.500 -0.123 0.000 1.093 86 K HN 0.401 nan 8.250 nan 0.000 0.454 87 Y N 1.752 122.059 120.300 0.013 0.000 2.409 87 Y HA 0.504 5.054 4.550 -0.001 0.000 0.339 87 Y C 0.348 176.221 175.900 -0.045 0.000 1.033 87 Y CA -0.814 57.281 58.100 -0.009 0.000 1.094 87 Y CB 1.587 40.068 38.460 0.035 0.000 1.210 87 Y HN 0.340 nan 8.280 nan 0.000 0.456 88 I N 2.696 123.313 120.570 0.079 0.000 2.478 88 I HA 0.292 4.462 4.170 -0.001 0.000 0.287 88 I C -0.608 175.476 176.117 -0.056 0.000 1.042 88 I CA -0.792 60.500 61.300 -0.014 0.000 1.067 88 I CB 1.900 39.856 38.000 -0.074 0.000 1.233 88 I HN 0.622 nan 8.210 nan 0.000 0.431 89 S N 4.376 120.036 115.700 -0.067 0.000 2.584 89 S HA 0.482 4.952 4.470 -0.001 0.000 0.273 89 S C -0.420 174.118 174.600 -0.104 0.000 1.311 89 S CA -0.617 57.520 58.200 -0.105 0.000 1.034 89 S CB 1.261 64.406 63.200 -0.093 0.000 0.939 89 S HN 0.604 nan 8.310 nan 0.000 0.513 90 c N 4.126 122.657 118.600 -0.115 0.000 2.382 90 c HA 0.562 5.131 4.570 -0.001 0.000 0.327 90 c C -1.830 172.215 174.090 -0.075 0.000 1.250 90 c CA -1.428 54.843 56.329 -0.097 0.000 1.707 90 c CB 1.217 43.666 42.510 -0.102 0.000 2.272 90 c HN 0.747 nan 8.230 nan 0.000 0.506 91 P HA 0.234 nan 4.420 nan 0.000 0.232 91 P C -0.561 176.729 177.300 -0.017 0.000 1.738 91 P CA 0.754 63.835 63.100 -0.032 0.000 0.948 91 P CB -0.077 31.610 31.700 -0.022 0.000 1.943 92 I N -0.660 119.892 120.570 -0.031 0.000 2.644 92 I HA 0.286 4.456 4.170 -0.001 0.000 0.291 92 I C -0.808 175.285 176.117 -0.041 0.000 1.180 92 I CA -1.157 60.137 61.300 -0.010 0.000 1.040 92 I CB 3.001 41.008 38.000 0.012 0.000 1.255 92 I HN -0.137 nan 8.210 nan 0.000 0.422 93 E N 7.590 127.789 120.200 -0.001 0.000 2.259 93 E HA 0.294 4.644 4.350 -0.001 0.000 0.281 93 E C -1.045 175.544 176.600 -0.018 0.000 1.037 93 E CA -0.586 55.809 56.400 -0.009 0.000 0.854 93 E CB 0.873 30.588 29.700 0.024 0.000 1.051 93 E HN 0.401 nan 8.360 nan 0.000 0.409 94 I N 4.433 124.947 120.570 -0.094 0.000 2.342 94 I HA 0.169 4.339 4.170 -0.001 0.000 0.291 94 I C -0.072 176.068 176.117 0.038 0.000 1.010 94 I CA -0.351 60.854 61.300 -0.159 0.000 1.308 94 I CB 1.217 39.053 38.000 -0.273 0.000 1.400 94 I HN 0.589 nan 8.210 nan 0.000 0.488 95 E N 6.846 127.172 120.200 0.210 0.000 2.114 95 E HA 0.375 4.725 4.350 -0.001 0.000 0.266 95 E C -0.344 176.374 176.600 0.196 0.000 0.896 95 E CA -0.783 55.724 56.400 0.178 0.000 0.750 95 E CB 1.758 31.567 29.700 0.181 0.000 1.121 95 E HN 0.421 nan 8.360 nan 0.000 0.413 96 L N 1.349 122.642 121.223 0.117 0.000 2.525 96 L HA 0.082 4.421 4.340 -0.001 0.000 0.278 96 L C 1.500 178.435 176.870 0.109 0.000 1.218 96 L CA 1.009 55.915 54.840 0.111 0.000 0.878 96 L CB 0.044 42.147 42.059 0.074 0.000 1.127 96 L HN 0.917 nan 8.230 nan 0.000 0.492 97 G N 1.301 110.175 108.800 0.124 0.000 2.194 97 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.236 97 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.236 97 G C 0.187 175.070 174.900 -0.029 0.000 0.987 97 G CA -0.467 44.678 45.100 0.075 0.000 0.635 97 G HN 0.502 nan 8.290 nan 0.000 0.520 98 Q N -0.798 119.010 119.800 0.013 0.000 2.215 98 Q HA 0.582 4.922 4.340 -0.001 0.000 0.256 98 Q C -0.337 175.519 176.000 -0.240 0.000 0.972 98 Q CA -0.703 55.041 55.803 -0.098 0.000 0.889 98 Q CB 1.029 29.720 28.738 -0.077 0.000 1.281 98 Q HN 0.393 nan 8.270 nan 0.000 0.456 99 W N 1.253 122.384 121.300 -0.281 0.000 2.316 99 W HA 0.373 5.033 4.660 -0.000 0.000 0.321 99 W C -0.487 175.670 176.519 -0.604 0.000 1.203 99 W CA -0.015 57.187 57.345 -0.240 0.000 1.214 99 W CB 0.639 30.039 29.460 -0.101 0.000 1.169 99 W HN 0.423 nan 8.180 nan 0.000 0.561 100 Y N 0.720 121.246 120.300 0.377 0.000 2.544 100 Y HA 0.191 4.740 4.550 -0.001 0.000 0.342 100 Y C -0.255 175.778 175.900 0.221 0.000 1.062 100 Y CA -1.353 56.890 58.100 0.239 0.000 1.023 100 Y CB 1.588 40.140 38.460 0.154 0.000 1.308 100 Y HN 0.303 nan 8.280 nan 0.000 0.457 101 H N 2.347 121.567 119.070 0.250 0.000 2.488 101 H HA 0.705 5.260 4.556 -0.000 0.000 0.322 101 H C -1.571 173.845 175.328 0.148 0.000 1.078 101 H CA -0.289 55.850 56.048 0.153 0.000 1.260 101 H CB 1.289 31.102 29.762 0.084 0.000 1.425 101 H HN 0.525 nan 8.280 nan 0.000 0.471 102 V N 4.995 124.787 119.914 -0.204 0.000 2.735 102 V HA 0.300 4.420 4.120 -0.001 0.000 0.310 102 V C -0.467 175.593 176.094 -0.057 0.000 1.061 102 V CA -0.649 61.630 62.300 -0.035 0.000 0.913 102 V CB 1.980 33.796 31.823 -0.011 0.000 1.005 102 V HN 0.894 nan 8.190 nan 0.000 0.428 103 c N 3.738 122.401 118.600 0.105 0.000 2.686 103 c HA 0.715 5.285 4.570 -0.001 0.000 0.318 103 c C -1.054 173.143 174.090 0.180 0.000 1.160 103 c CA -0.467 55.967 56.329 0.176 0.000 1.396 103 c CB 1.099 43.733 42.510 0.207 0.000 1.924 103 c HN 1.015 nan 8.230 nan 0.000 0.471 104 H N 2.351 121.492 119.070 0.119 0.000 2.481 104 H HA 0.603 5.159 4.556 -0.001 0.000 0.333 104 H C -0.470 174.989 175.328 0.218 0.000 1.066 104 H CA -0.204 55.936 56.048 0.153 0.000 1.209 104 H CB 1.614 31.442 29.762 0.110 0.000 1.445 104 H HN 0.437 nan 8.280 nan 0.000 0.488 105 V N 4.089 124.206 119.914 0.338 0.000 2.384 105 V HA 0.198 4.317 4.120 -0.001 0.000 0.287 105 V C -0.945 175.368 176.094 0.365 0.000 1.020 105 V CA -0.799 61.681 62.300 0.300 0.000 0.850 105 V CB 0.953 32.932 31.823 0.261 0.000 0.987 105 V HN 0.759 nan 8.190 nan 0.000 0.436 106 W N 4.602 126.018 121.300 0.194 0.000 2.785 106 W HA 0.698 5.358 4.660 -0.000 0.000 0.333 106 W C -0.476 176.128 176.519 0.142 0.000 1.062 106 W CA -0.584 56.883 57.345 0.203 0.000 1.233 106 W CB 2.083 31.779 29.460 0.392 0.000 1.413 106 W HN 0.463 nan 8.180 nan 0.000 0.489 107 S N 3.585 118.761 115.700 -0.874 0.000 2.756 107 S HA 0.436 4.906 4.470 -0.001 0.000 0.303 107 S C 0.633 174.510 174.600 -1.205 0.000 1.135 107 S CA 0.008 57.658 58.200 -0.918 0.000 1.066 107 S CB 0.847 63.816 63.200 -0.384 0.000 1.008 107 S HN 0.889 nan 8.310 nan 0.000 0.482 108 G N 2.944 110.866 108.800 -1.464 0.000 2.650 108 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.214 108 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.214 108 G C 1.156 175.902 174.900 -0.257 0.000 1.136 108 G CA 0.668 45.376 45.100 -0.652 0.000 0.789 108 G HN 0.627 nan 8.290 nan 0.000 0.536 109 V N 2.273 122.013 119.914 -0.290 0.000 2.295 109 V HA -0.122 3.998 4.120 -0.001 0.000 0.246 109 V C 2.330 178.363 176.094 -0.101 0.000 1.049 109 V CA 2.292 64.501 62.300 -0.150 0.000 1.024 109 V CB -0.220 31.519 31.823 -0.141 0.000 0.648 109 V HN 0.630 nan 8.190 nan 0.000 0.447 110 D N -1.213 119.113 120.400 -0.123 0.000 2.433 110 D HA 0.195 4.835 4.640 -0.001 0.000 0.211 110 D C 1.488 177.763 176.300 -0.041 0.000 1.114 110 D CA 0.719 54.680 54.000 -0.066 0.000 0.837 110 D CB 0.362 41.125 40.800 -0.061 0.000 0.984 110 D HN 0.470 nan 8.370 nan 0.000 0.505 111 G N 1.287 110.050 108.800 -0.062 0.000 2.160 111 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.251 111 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.251 111 G C 0.113 175.047 174.900 0.056 0.000 1.008 111 G CA 0.217 45.342 45.100 0.042 0.000 0.724 111 G HN 0.637 nan 8.290 nan 0.000 0.514 112 R N -0.262 120.228 120.500 -0.018 0.000 2.368 112 R HA 0.726 5.066 4.340 -0.001 0.000 0.302 112 R C 0.300 176.652 176.300 0.085 0.000 1.002 112 R CA -0.775 55.339 56.100 0.024 0.000 0.929 112 R CB 0.538 30.833 30.300 -0.008 0.000 1.073 112 R HN 0.348 nan 8.270 nan 0.000 0.464 113 M N 3.816 123.490 119.600 0.123 0.000 2.383 113 M HA 0.624 5.104 4.480 -0.001 0.000 0.325 113 M C -1.830 174.514 176.300 0.074 0.000 1.092 113 M CA -0.446 54.956 55.300 0.169 0.000 0.961 113 M CB 2.170 34.868 32.600 0.165 0.000 1.672 113 M HN 0.764 nan 8.290 nan 0.000 0.438 114 A N 4.007 126.875 122.820 0.080 0.000 2.488 114 A HA 0.744 5.063 4.320 -0.001 0.000 0.298 114 A C -1.383 176.162 177.584 -0.064 0.000 1.044 114 A CA -0.600 51.418 52.037 -0.032 0.000 0.693 114 A CB 1.604 20.619 19.000 0.025 0.000 1.272 114 A HN 1.072 nan 8.150 nan 0.000 0.402 115 V N -0.749 118.986 119.914 -0.298 0.000 2.914 115 V HA 0.948 5.068 4.120 -0.001 0.000 0.314 115 V C -1.336 174.470 176.094 -0.481 0.000 1.084 115 V CA -0.974 61.155 62.300 -0.285 0.000 0.963 115 V CB 1.433 33.036 31.823 -0.367 0.000 1.025 115 V HN 0.810 nan 8.190 nan 0.000 0.432 116 Y N 1.185 121.427 120.300 -0.096 0.000 2.477 116 Y HA 0.866 5.416 4.550 -0.001 0.000 0.347 116 Y C 0.220 176.121 175.900 0.002 0.000 0.981 116 Y CA -0.406 57.677 58.100 -0.028 0.000 1.033 116 Y CB 2.458 40.924 38.460 0.011 0.000 1.245 116 Y HN 1.086 nan 8.280 nan 0.000 0.455 117 A N 2.370 125.282 122.820 0.154 0.000 2.319 117 A HA 0.611 4.930 4.320 -0.001 0.000 0.310 117 A C -0.259 177.438 177.584 0.189 0.000 1.152 117 A CA -0.852 51.270 52.037 0.143 0.000 0.783 117 A CB 0.236 19.271 19.000 0.058 0.000 1.184 117 A HN 0.894 nan 8.150 nan 0.000 0.474 118 N N 1.171 120.019 118.700 0.246 0.000 2.721 118 N HA -0.213 4.527 4.740 -0.001 0.000 0.249 118 N C 1.010 176.588 175.510 0.114 0.000 1.072 118 N CA 2.603 55.773 53.050 0.201 0.000 0.710 118 N CB -1.188 37.408 38.487 0.182 0.000 0.993 118 N HN 2.143 nan 8.380 nan 0.000 0.547 119 G N -2.633 106.239 108.800 0.120 0.000 2.179 119 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.260 119 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.260 119 G C 0.017 174.987 174.900 0.117 0.000 0.977 119 G CA 0.594 45.714 45.100 0.033 0.000 0.641 119 G HN 0.578 nan 8.290 nan 0.000 0.533 120 S N 2.225 118.035 115.700 0.184 0.000 2.501 120 S HA 0.677 5.146 4.470 -0.001 0.000 0.301 120 S C -2.305 172.420 174.600 0.208 0.000 1.096 120 S CA -0.996 57.314 58.200 0.183 0.000 1.063 120 S CB 2.789 66.045 63.200 0.093 0.000 1.042 120 S HN 0.275 nan 8.310 nan 0.000 0.494 121 P HA 0.181 nan 4.420 nan 0.000 0.271 121 P C -0.193 176.966 177.300 -0.235 0.000 1.220 121 P CA -0.209 62.717 63.100 -0.290 0.000 0.768 121 P CB 0.480 32.093 31.700 -0.146 0.000 0.848 122 c N 2.563 120.962 118.600 -0.335 0.000 2.674 122 c HA 0.525 5.095 4.570 -0.001 0.000 0.276 122 c C 1.314 175.295 174.090 -0.182 0.000 1.300 122 c CA 0.864 57.073 56.329 -0.199 0.000 1.732 122 c CB -0.632 41.768 42.510 -0.184 0.000 2.076 122 c HN 0.850 nan 8.230 nan 0.000 0.548 123 G N 0.222 108.878 108.800 -0.240 0.000 2.368 123 G HA2 0.416 4.376 3.960 -0.001 0.000 0.302 123 G HA3 0.416 4.376 3.960 -0.001 0.000 0.302 123 G C -0.823 173.977 174.900 -0.166 0.000 1.329 123 G CA 0.084 45.087 45.100 -0.162 0.000 0.935 123 G HN 0.381 nan 8.290 nan 0.000 0.590 124 T N -2.491 112.005 114.554 -0.097 0.000 2.887 124 T HA 0.835 5.185 4.350 -0.001 0.000 0.292 124 T C -0.376 174.305 174.700 -0.031 0.000 1.087 124 T CA -0.480 61.582 62.100 -0.064 0.000 1.009 124 T CB 2.275 71.118 68.868 -0.041 0.000 1.203 124 T HN 1.419 nan 8.240 nan 0.000 0.518 125 M N 1.196 120.792 119.600 -0.005 0.000 2.371 125 M HA 0.507 4.986 4.480 -0.001 0.000 0.287 125 M C -1.504 174.814 176.300 0.030 0.000 1.149 125 M CA -0.525 54.781 55.300 0.010 0.000 0.929 125 M CB 2.110 34.715 32.600 0.010 0.000 1.683 125 M HN 0.674 nan 8.290 nan 0.000 0.470 126 E N 2.228 122.444 120.200 0.027 0.000 2.280 126 E HA 0.366 4.715 4.350 -0.001 0.000 0.261 126 E C -0.421 176.208 176.600 0.049 0.000 1.088 126 E CA -0.101 56.320 56.400 0.035 0.000 0.915 126 E CB 0.595 30.308 29.700 0.022 0.000 1.141 126 E HN 0.815 nan 8.360 nan 0.000 0.433 127 N N -0.503 118.232 118.700 0.058 0.000 2.725 127 N HA -0.152 4.587 4.740 -0.001 0.000 0.251 127 N C -1.097 174.468 175.510 0.092 0.000 1.031 127 N CA 0.418 53.510 53.050 0.069 0.000 0.720 127 N CB -1.161 37.353 38.487 0.046 0.000 0.930 127 N HN 0.075 nan 8.380 nan 0.000 0.543 128 V N -0.122 119.882 119.914 0.150 0.000 2.293 128 V HA 0.542 4.662 4.120 -0.001 0.000 0.275 128 V C 1.368 177.691 176.094 0.382 0.000 1.021 128 V CA 0.167 62.581 62.300 0.190 0.000 0.815 128 V CB 1.127 33.071 31.823 0.202 0.000 1.025 128 V HN 0.589 nan 8.190 nan 0.000 0.448 129 G N 3.962 112.916 108.800 0.257 0.000 2.249 129 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.273 129 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.273 129 G C 0.291 175.476 174.900 0.476 0.000 1.036 129 G CA 0.752 46.078 45.100 0.377 0.000 0.824 129 G HN 0.772 nan 8.290 nan 0.000 0.504 130 K N -0.026 120.538 120.400 0.273 0.000 2.447 130 K HA 0.417 4.736 4.320 -0.001 0.000 0.281 130 K C 1.680 178.386 176.600 0.176 0.000 1.031 130 K CA 0.948 57.343 56.287 0.180 0.000 1.019 130 K CB -0.254 32.309 32.500 0.106 0.000 0.918 130 K HN 1.413 nan 8.250 nan 0.000 0.476 131 G N 2.600 111.483 108.800 0.139 0.000 2.184 131 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.264 131 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.264 131 G C -0.174 174.838 174.900 0.185 0.000 0.975 131 G CA 0.717 45.889 45.100 0.119 0.000 0.642 131 G HN 0.877 nan 8.290 nan 0.000 0.536 132 H N 0.997 120.189 119.070 0.204 0.000 2.548 132 H HA 0.678 5.234 4.556 -0.000 0.000 0.331 132 H C 0.178 175.699 175.328 0.322 0.000 1.093 132 H CA 0.193 56.393 56.048 0.253 0.000 1.367 132 H CB 0.672 30.612 29.762 0.297 0.000 1.455 132 H HN 0.332 nan 8.280 nan 0.000 0.519 133 Q N 4.789 124.302 119.800 -0.477 0.000 2.325 133 Q HA 0.316 4.656 4.340 -0.001 0.000 0.270 133 Q C -0.405 175.305 176.000 -0.484 0.000 1.020 133 Q CA -0.708 54.940 55.803 -0.259 0.000 0.785 133 Q CB 2.216 30.884 28.738 -0.117 0.000 1.259 133 Q HN 0.660 nan 8.270 nan 0.000 0.452 134 I N 2.831 123.324 120.570 -0.127 0.000 2.581 134 I HA -0.026 4.144 4.170 -0.001 0.000 0.285 134 I C 0.664 176.782 176.117 0.003 0.000 1.129 134 I CA 0.131 61.437 61.300 0.009 0.000 1.397 134 I CB 0.357 38.442 38.000 0.142 0.000 1.399 134 I HN 0.591 nan 8.210 nan 0.000 0.537 135 S N 5.366 121.074 115.700 0.013 0.000 2.573 135 S HA 0.395 4.865 4.470 -0.001 0.000 0.277 135 S C 0.413 175.031 174.600 0.030 0.000 1.346 135 S CA -1.070 57.141 58.200 0.019 0.000 1.034 135 S CB 1.035 64.254 63.200 0.032 0.000 0.879 135 S HN 0.721 nan 8.310 nan 0.000 0.528 136 A N 1.327 124.161 122.820 0.023 0.000 2.483 136 A HA 0.530 4.850 4.320 -0.001 0.000 0.238 136 A C 1.465 179.065 177.584 0.027 0.000 1.070 136 A CA 0.027 52.078 52.037 0.024 0.000 0.770 136 A CB -1.158 17.854 19.000 0.019 0.000 1.008 136 A HN 2.438 nan 8.150 nan 0.000 0.497 137 G N 0.667 109.484 108.800 0.028 0.000 2.131 137 G HA2 0.097 4.057 3.960 -0.001 0.000 0.223 137 G HA3 0.097 4.057 3.960 -0.001 0.000 0.223 137 G C 0.701 175.620 174.900 0.031 0.000 0.990 137 G CA 0.320 45.437 45.100 0.028 0.000 0.671 137 G HN 1.935 nan 8.290 nan 0.000 0.521 138 G N 0.029 108.850 108.800 0.034 0.000 2.378 138 G HA2 0.510 4.469 3.960 -0.001 0.000 0.255 138 G HA3 0.510 4.469 3.960 -0.001 0.000 0.255 138 G C 0.171 175.088 174.900 0.028 0.000 1.270 138 G CA 0.743 45.863 45.100 0.034 0.000 0.876 138 G HN 0.472 nan 8.290 nan 0.000 0.521 139 T N 1.792 116.361 114.554 0.026 0.000 2.767 139 T HA 0.365 4.715 4.350 -0.001 0.000 0.288 139 T C 0.229 174.930 174.700 0.002 0.000 0.963 139 T CA -0.231 61.892 62.100 0.038 0.000 1.019 139 T CB 1.482 70.379 68.868 0.048 0.000 0.923 139 T HN 0.257 nan 8.240 nan 0.000 0.468 140 V N 4.701 124.618 119.914 0.006 0.000 2.394 140 V HA 0.468 4.588 4.120 -0.001 0.000 0.282 140 V C -0.017 176.107 176.094 0.051 0.000 1.031 140 V CA -0.583 61.637 62.300 -0.133 0.000 0.881 140 V CB 1.585 33.212 31.823 -0.326 0.000 0.982 140 V HN 0.638 nan 8.190 nan 0.000 0.451 141 V N 5.946 125.829 119.914 -0.052 0.000 2.604 141 V HA 0.545 4.664 4.120 -0.001 0.000 0.305 141 V C -0.492 175.583 176.094 -0.033 0.000 1.043 141 V CA -0.600 61.744 62.300 0.073 0.000 0.888 141 V CB 2.156 34.055 31.823 0.127 0.000 0.995 141 V HN 0.588 nan 8.190 nan 0.000 0.429 142 I N 3.438 124.037 120.570 0.049 0.000 2.404 142 I HA 0.609 4.778 4.170 -0.001 0.000 0.293 142 I C 1.120 177.124 176.117 -0.189 0.000 0.992 142 I CA 0.259 61.536 61.300 -0.040 0.000 1.149 142 I CB 0.766 38.823 38.000 0.095 0.000 1.315 142 I HN 0.892 nan 8.210 nan 0.000 0.446 143 G N 5.096 113.683 108.800 -0.355 0.000 2.217 143 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.246 143 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.246 143 G C 0.183 174.983 174.900 -0.167 0.000 0.990 143 G CA -0.306 44.521 45.100 -0.455 0.000 0.627 143 G HN 0.514 nan 8.290 nan 0.000 0.522 144 Q N -0.320 119.354 119.800 -0.211 0.000 2.456 144 Q HA 0.563 4.902 4.340 -0.001 0.000 0.283 144 Q C -1.255 174.675 176.000 -0.116 0.000 1.084 144 Q CA -0.788 54.844 55.803 -0.286 0.000 0.801 144 Q CB 1.822 29.897 28.738 -1.105 0.000 1.434 144 Q HN 0.259 nan 8.270 nan 0.000 0.419 145 E N 1.803 121.996 120.200 -0.013 0.000 2.134 145 E HA 0.201 4.551 4.350 -0.001 0.000 0.278 145 E C -0.999 175.657 176.600 0.093 0.000 0.959 145 E CA -0.320 56.054 56.400 -0.043 0.000 0.783 145 E CB 0.960 30.494 29.700 -0.277 0.000 1.095 145 E HN 0.421 nan 8.360 nan 0.000 0.399 146 Q N 2.816 122.661 119.800 0.075 0.000 2.288 146 Q HA 0.154 4.493 4.340 -0.001 0.000 0.254 146 Q C -0.224 175.737 176.000 -0.065 0.000 0.932 146 Q CA -0.130 55.703 55.803 0.050 0.000 0.902 146 Q CB 1.039 29.798 28.738 0.035 0.000 1.203 146 Q HN 0.357 nan 8.270 nan 0.000 0.415 147 D N 1.387 121.715 120.400 -0.121 0.000 2.433 147 D HA 0.081 4.721 4.640 -0.001 0.000 0.211 147 D C -0.461 175.764 176.300 -0.125 0.000 1.114 147 D CA 0.452 54.380 54.000 -0.120 0.000 0.837 147 D CB 0.667 41.392 40.800 -0.125 0.000 0.984 147 D HN 0.491 nan 8.370 nan 0.000 0.505 148 K N -0.717 119.591 120.400 -0.153 0.000 2.575 148 K HA 0.328 4.648 4.320 -0.001 0.000 0.279 148 K C -0.830 175.690 176.600 -0.133 0.000 0.969 148 K CA -0.823 55.382 56.287 -0.138 0.000 0.868 148 K CB 1.394 33.795 32.500 -0.166 0.000 1.457 148 K HN -0.364 nan 8.250 nan 0.000 0.426 149 I N 2.271 122.788 120.570 -0.088 0.000 2.845 149 I HA 0.019 4.189 4.170 -0.001 0.000 0.290 149 I C 1.381 177.451 176.117 -0.078 0.000 1.202 149 I CA 1.734 63.001 61.300 -0.056 0.000 1.406 149 I CB -0.862 37.121 38.000 -0.028 0.000 1.383 149 I HN 1.049 nan 8.210 nan 0.000 0.549 150 G N 4.442 113.219 108.800 -0.039 0.000 2.168 150 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.257 150 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.257 150 G C 0.501 175.216 174.900 -0.310 0.000 0.997 150 G CA 0.361 45.452 45.100 -0.014 0.000 0.708 150 G HN 1.224 nan 8.290 nan 0.000 0.520 151 G N -2.945 105.486 108.800 -0.615 0.000 2.664 151 G HA2 0.682 4.642 3.960 -0.001 0.000 0.303 151 G HA3 0.682 4.642 3.960 -0.001 0.000 0.303 151 G C 0.975 175.230 174.900 -1.076 0.000 1.243 151 G CA 1.161 45.516 45.100 -1.242 0.000 0.826 151 G HN 2.015 nan 8.290 nan 0.000 0.498 152 G N -0.866 107.427 108.800 -0.844 0.000 2.246 152 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.273 152 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.273 152 G C 0.114 174.756 174.900 -0.429 0.000 1.055 152 G CA 0.466 45.267 45.100 -0.498 0.000 0.851 152 G HN 0.899 nan 8.290 nan 0.000 0.500 153 F N 0.302 119.961 119.950 -0.484 0.000 2.450 153 F HA 0.528 5.055 4.527 -0.001 0.000 0.339 153 F C 1.073 176.635 175.800 -0.396 0.000 1.146 153 F CA -0.810 56.875 58.000 -0.525 0.000 1.267 153 F CB 0.639 39.129 39.000 -0.851 0.000 1.178 153 F HN 0.207 nan 8.300 nan 0.000 0.585 154 E N 0.924 121.202 120.200 0.130 0.000 2.246 154 E HA 0.146 4.496 4.350 -0.001 0.000 0.266 154 E C 0.423 177.221 176.600 0.329 0.000 0.880 154 E CA -0.387 56.142 56.400 0.215 0.000 0.762 154 E CB 1.673 31.433 29.700 0.099 0.000 1.180 154 E HN 0.721 nan 8.360 nan 0.000 0.416 155 E N 2.503 122.943 120.200 0.400 0.000 2.160 155 E HA -0.296 4.054 4.350 -0.001 0.000 0.195 155 E C 1.098 177.784 176.600 0.143 0.000 0.991 155 E CA 1.229 57.778 56.400 0.248 0.000 0.810 155 E CB 0.005 29.774 29.700 0.114 0.000 0.742 155 E HN 0.487 nan 8.360 nan 0.000 0.466 156 Q N 0.243 120.114 119.800 0.119 0.000 2.488 156 Q HA -0.046 4.294 4.340 -0.001 0.000 0.211 156 Q C 0.866 176.948 176.000 0.136 0.000 0.967 156 Q CA 0.815 56.667 55.803 0.081 0.000 0.926 156 Q CB 0.210 28.984 28.738 0.059 0.000 0.992 156 Q HN 0.479 nan 8.270 nan 0.000 0.506 157 E N -0.032 120.282 120.200 0.191 0.000 2.526 157 E HA 0.042 4.392 4.350 -0.001 0.000 0.208 157 E C 0.020 176.835 176.600 0.358 0.000 0.997 157 E CA -0.160 56.429 56.400 0.315 0.000 0.961 157 E CB 0.843 30.646 29.700 0.172 0.000 1.030 157 E HN 0.119 nan 8.360 nan 0.000 0.483 158 S N 0.111 115.966 115.700 0.259 0.000 2.614 158 S HA 0.251 4.721 4.470 -0.001 0.000 0.265 158 S C -0.602 174.203 174.600 0.342 0.000 1.303 158 S CA -0.733 57.617 58.200 0.250 0.000 1.000 158 S CB 0.920 64.246 63.200 0.210 0.000 0.935 158 S HN 0.306 nan 8.310 nan 0.000 0.551 159 W N 1.288 122.634 121.300 0.077 0.000 2.538 159 W HA 0.618 5.277 4.660 -0.000 0.000 0.322 159 W C -1.045 175.462 176.519 -0.022 0.000 1.028 159 W CA -0.312 57.056 57.345 0.039 0.000 1.228 159 W CB 1.747 31.133 29.460 -0.123 0.000 1.356 159 W HN 0.729 nan 8.180 nan 0.000 0.452 160 S N 3.546 118.883 115.700 -0.605 0.000 2.501 160 S HA 0.934 5.404 4.470 -0.001 0.000 0.301 160 S C 0.059 173.805 174.600 -1.424 0.000 1.096 160 S CA 0.084 57.966 58.200 -0.530 0.000 1.063 160 S CB 1.581 64.787 63.200 0.009 0.000 1.042 160 S HN 0.960 nan 8.310 nan 0.000 0.494 161 G N 1.932 109.978 108.800 -1.257 0.000 2.339 161 G HA2 0.239 4.199 3.960 -0.001 0.000 0.275 161 G HA3 0.239 4.199 3.960 -0.001 0.000 0.275 161 G C -2.191 172.197 174.900 -0.853 0.000 1.323 161 G CA -0.870 43.019 45.100 -2.018 0.000 0.927 161 G HN 0.567 nan 8.290 nan 0.000 0.486 162 E N -0.685 119.178 120.200 -0.562 0.000 2.195 162 E HA 0.690 5.040 4.350 -0.001 0.000 0.271 162 E C -0.919 175.837 176.600 0.259 0.000 0.923 162 E CA -0.683 55.670 56.400 -0.078 0.000 0.790 162 E CB 2.855 32.416 29.700 -0.232 0.000 1.155 162 E HN 0.548 nan 8.360 nan 0.000 0.402 163 L N 1.662 123.131 121.223 0.411 0.000 2.422 163 L HA 0.652 4.992 4.340 -0.001 0.000 0.264 163 L C -1.224 175.749 176.870 0.171 0.000 0.984 163 L CA -0.209 54.824 54.840 0.322 0.000 0.819 163 L CB 1.808 44.020 42.059 0.255 0.000 1.330 163 L HN 0.775 nan 8.230 nan 0.000 0.410 164 S N 1.310 116.964 115.700 -0.076 0.000 2.615 164 S HA 0.433 4.903 4.470 -0.001 0.000 0.269 164 S C -0.683 173.504 174.600 -0.688 0.000 1.161 164 S CA -0.344 57.617 58.200 -0.399 0.000 0.817 164 S CB 1.584 64.747 63.200 -0.062 0.000 1.131 164 S HN 0.856 nan 8.310 nan 0.000 0.467 165 D N -0.228 119.590 120.400 -0.969 0.000 2.689 165 D HA -0.151 4.489 4.640 -0.001 0.000 0.237 165 D C -0.487 175.544 176.300 -0.449 0.000 1.148 165 D CA 0.700 54.408 54.000 -0.487 0.000 0.656 165 D CB -1.160 39.548 40.800 -0.153 0.000 1.050 165 D HN 0.783 nan 8.370 nan 0.000 0.426 166 L N 1.312 122.094 121.223 -0.736 0.000 2.361 166 L HA 0.291 4.630 4.340 -0.001 0.000 0.278 166 L C -0.327 176.489 176.870 -0.090 0.000 1.113 166 L CA 0.494 55.130 54.840 -0.340 0.000 0.849 166 L CB 0.881 42.757 42.059 -0.304 0.000 1.155 166 L HN 0.002 nan 8.230 nan 0.000 0.452 167 Q N 5.165 124.880 119.800 -0.143 0.000 2.304 167 Q HA 0.564 4.904 4.340 -0.001 0.000 0.270 167 Q C -1.364 174.395 176.000 -0.403 0.000 1.035 167 Q CA -0.567 55.041 55.803 -0.325 0.000 0.781 167 Q CB 2.455 30.956 28.738 -0.394 0.000 1.261 167 Q HN 0.496 nan 8.270 nan 0.000 0.444 168 V N 2.232 121.839 119.914 -0.511 0.000 2.588 168 V HA 0.545 4.664 4.120 -0.001 0.000 0.304 168 V C -0.747 175.122 176.094 -0.374 0.000 1.042 168 V CA -0.768 61.336 62.300 -0.326 0.000 0.877 168 V CB 2.017 33.693 31.823 -0.245 0.000 0.996 168 V HN 0.616 nan 8.190 nan 0.000 0.425 169 W N 2.410 123.659 121.300 -0.086 0.000 2.761 169 W HA 0.397 5.056 4.660 -0.001 0.000 0.340 169 W C -0.112 176.367 176.519 -0.067 0.000 1.072 169 W CA -0.644 56.665 57.345 -0.060 0.000 1.215 169 W CB 2.243 31.674 29.460 -0.049 0.000 1.420 169 W HN 0.754 nan 8.180 nan 0.000 0.519 170 D N 0.153 120.659 120.400 0.176 0.000 2.706 170 D HA 0.102 4.742 4.640 -0.001 0.000 0.236 170 D C -0.063 176.282 176.300 0.075 0.000 1.231 170 D CA 0.283 54.336 54.000 0.088 0.000 0.828 170 D CB 0.209 41.040 40.800 0.052 0.000 1.015 170 D HN 0.329 nan 8.370 nan 0.000 0.484 171 E N -0.622 119.635 120.200 0.094 0.000 2.416 171 E HA 0.620 4.970 4.350 -0.001 0.000 0.273 171 E C -1.180 175.412 176.600 -0.012 0.000 0.935 171 E CA -1.380 55.029 56.400 0.015 0.000 0.784 171 E CB 2.132 31.827 29.700 -0.008 0.000 1.301 171 E HN 0.098 nan 8.360 nan 0.000 0.454 172 A N 2.269 125.054 122.820 -0.059 0.000 2.582 172 A HA 0.332 4.651 4.320 -0.001 0.000 0.336 172 A C -0.460 177.066 177.584 -0.096 0.000 1.445 172 A CA -0.467 51.536 52.037 -0.057 0.000 0.997 172 A CB -0.451 18.503 19.000 -0.077 0.000 1.148 172 A HN 0.318 nan 8.150 nan 0.000 0.514 173 L N 2.232 123.361 121.223 -0.157 0.000 2.529 173 L HA 0.122 4.462 4.340 -0.001 0.000 0.287 173 L C 1.644 178.405 176.870 -0.182 0.000 1.241 173 L CA 1.028 55.714 54.840 -0.257 0.000 0.857 173 L CB 0.188 41.988 42.059 -0.432 0.000 1.113 173 L HN 0.803 nan 8.230 nan 0.000 0.504 174 T N -1.252 113.199 114.554 -0.173 0.000 2.788 174 T HA 0.139 4.488 4.350 -0.001 0.000 0.287 174 T C 1.300 175.914 174.700 -0.143 0.000 1.007 174 T CA -0.157 61.887 62.100 -0.093 0.000 1.005 174 T CB 0.559 69.401 68.868 -0.044 0.000 1.012 174 T HN 0.627 nan 8.240 nan 0.000 0.530 175 T N 0.234 114.781 114.554 -0.013 0.000 2.720 175 T HA -0.170 4.180 4.350 -0.001 0.000 0.268 175 T C 1.653 176.308 174.700 -0.075 0.000 1.037 175 T CA 2.167 64.279 62.100 0.020 0.000 1.144 175 T CB -0.753 68.234 68.868 0.199 0.000 0.864 175 T HN 0.924 nan 8.240 nan 0.000 0.444 176 H N 1.209 120.221 119.070 -0.096 0.000 2.353 176 H HA -0.006 4.550 4.556 -0.000 0.000 0.300 176 H C 2.321 177.554 175.328 -0.158 0.000 1.090 176 H CA 1.735 57.722 56.048 -0.102 0.000 1.327 176 H CB -0.211 29.505 29.762 -0.077 0.000 1.383 176 H HN 0.394 nan 8.280 nan 0.000 0.508 177 Q N -0.389 119.196 119.800 -0.358 0.000 2.124 177 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 177 Q C 2.515 178.236 176.000 -0.465 0.000 0.977 177 Q CA 1.545 57.080 55.803 -0.447 0.000 0.850 177 Q CB 0.072 28.593 28.738 -0.362 0.000 0.901 177 Q HN 0.357 nan 8.270 nan 0.000 0.429 178 V N 1.174 120.798 119.914 -0.484 0.000 2.407 178 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 178 V C 2.477 178.344 176.094 -0.379 0.000 1.055 178 V CA 1.943 63.942 62.300 -0.501 0.000 1.049 178 V CB -0.729 30.563 31.823 -0.885 0.000 0.662 178 V HN 0.481 nan 8.190 nan 0.000 0.455 179 S N 0.919 116.416 115.700 -0.339 0.000 2.402 179 S HA -0.208 4.262 4.470 -0.001 0.000 0.229 179 S C 2.051 176.492 174.600 -0.265 0.000 1.021 179 S CA 1.748 59.804 58.200 -0.241 0.000 0.974 179 S CB -0.813 62.294 63.200 -0.154 0.000 0.800 179 S HN 0.747 nan 8.310 nan 0.000 0.484 180 T N -0.658 113.690 114.554 -0.343 0.000 3.023 180 T HA 0.139 4.489 4.350 -0.001 0.000 0.266 180 T C 1.688 176.263 174.700 -0.208 0.000 1.093 180 T CA 0.811 62.749 62.100 -0.270 0.000 1.129 180 T CB -0.577 68.106 68.868 -0.308 0.000 0.899 180 T HN 0.238 nan 8.240 nan 0.000 0.491 181 V N 1.719 121.490 119.914 -0.238 0.000 2.407 181 V HA 0.107 4.226 4.120 -0.001 0.000 0.245 181 V C 3.228 179.139 176.094 -0.306 0.000 1.041 181 V CA 1.408 63.613 62.300 -0.158 0.000 1.040 181 V CB -1.217 30.555 31.823 -0.084 0.000 0.671 181 V HN 0.647 nan 8.190 nan 0.000 0.455 182 A N -0.603 121.898 122.820 -0.530 0.000 1.930 182 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 182 A C 1.600 178.974 177.584 -0.351 0.000 1.175 182 A CA 0.839 52.392 52.037 -0.808 0.000 0.627 182 A CB -0.516 18.102 19.000 -0.636 0.000 0.815 182 A HN 0.472 nan 8.150 nan 0.000 0.443 183 S N -0.355 115.214 115.700 -0.218 0.000 2.673 183 S HA -0.013 4.457 4.470 -0.001 0.000 0.308 183 S C 1.207 175.748 174.600 -0.098 0.000 1.246 183 S CA -0.151 57.975 58.200 -0.124 0.000 1.077 183 S CB 0.377 63.519 63.200 -0.096 0.000 0.814 183 S HN 0.505 nan 8.310 nan 0.000 0.503 184 c N 3.074 121.630 118.600 -0.074 0.000 2.425 184 c HA -0.055 4.515 4.570 -0.001 0.000 0.277 184 c C 2.015 176.077 174.090 -0.046 0.000 1.280 184 c CA 0.419 56.711 56.329 -0.062 0.000 1.744 184 c CB -0.963 41.513 42.510 -0.057 0.000 1.989 184 c HN 0.788 nan 8.230 nan 0.000 0.491 185 N N 0.268 118.945 118.700 -0.038 0.000 2.251 185 N HA 0.132 4.872 4.740 -0.001 0.000 0.217 185 N C 0.711 176.206 175.510 -0.025 0.000 1.124 185 N CA 0.210 53.245 53.050 -0.026 0.000 0.843 185 N CB 0.211 38.687 38.487 -0.019 0.000 1.024 185 N HN 0.561 nan 8.380 nan 0.000 0.501 186 G N 1.026 109.805 108.800 -0.036 0.000 2.504 186 G HA2 0.219 4.179 3.960 -0.001 0.000 0.257 186 G HA3 0.219 4.179 3.960 -0.001 0.000 0.257 186 G C 1.243 176.131 174.900 -0.020 0.000 1.451 186 G CA -0.476 44.603 45.100 -0.035 0.000 1.059 186 G HN 0.215 nan 8.290 nan 0.000 0.550 187 I N -3.331 117.229 120.570 -0.017 0.000 3.111 187 I HA 0.187 4.357 4.170 -0.001 0.000 0.272 187 I C 0.427 176.555 176.117 0.018 0.000 1.268 187 I CA 0.033 61.334 61.300 0.002 0.000 1.467 187 I CB -0.102 37.901 38.000 0.006 0.000 1.087 187 I HN 0.092 nan 8.210 nan 0.000 0.467 188 R N 0.500 121.007 120.500 0.013 0.000 3.059 188 R HA -0.113 4.227 4.340 -0.001 0.000 0.251 188 R C -2.184 174.165 176.300 0.081 0.000 0.886 188 R CA 0.131 56.254 56.100 0.038 0.000 0.634 188 R CB -2.212 28.104 30.300 0.027 0.000 1.282 188 R HN 0.386 nan 8.270 nan 0.000 0.487 189 P HA 0.065 nan 4.420 nan 0.000 0.269 189 P C -0.085 177.335 177.300 0.200 0.000 1.217 189 P CA 0.181 63.415 63.100 0.224 0.000 0.783 189 P CB 0.590 32.508 31.700 0.362 0.000 0.898 190 R N 1.020 121.600 120.500 0.133 0.000 2.437 190 R HA 0.546 4.885 4.340 -0.001 0.000 0.310 190 R C 0.438 176.515 176.300 -0.371 0.000 0.955 190 R CA -0.785 55.270 56.100 -0.076 0.000 0.851 190 R CB 1.597 31.884 30.300 -0.022 0.000 1.161 190 R HN 0.542 nan 8.270 nan 0.000 0.446 191 G N 1.277 109.529 108.800 -0.913 0.000 2.554 191 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.238 191 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.238 191 G C 0.779 175.270 174.900 -0.682 0.000 1.259 191 G CA -0.511 43.651 45.100 -1.564 0.000 0.843 191 G HN 0.836 nan 8.290 nan 0.000 0.582 192 N N 0.737 119.123 118.700 -0.524 0.000 2.424 192 N HA -0.094 4.646 4.740 -0.001 0.000 0.178 192 N C 1.551 176.985 175.510 -0.127 0.000 1.060 192 N CA 0.885 53.839 53.050 -0.160 0.000 0.901 192 N CB 0.118 38.613 38.487 0.014 0.000 0.979 192 N HN 0.262 nan 8.380 nan 0.000 0.451 193 V N 0.668 120.477 119.914 -0.176 0.000 2.436 193 V HA 0.269 4.388 4.120 -0.001 0.000 0.240 193 V C 1.103 177.117 176.094 -0.135 0.000 1.040 193 V CA 0.714 62.945 62.300 -0.115 0.000 1.052 193 V CB 0.157 31.921 31.823 -0.099 0.000 0.707 193 V HN 0.125 nan 8.190 nan 0.000 0.469 194 I N 0.030 120.479 120.570 -0.202 0.000 2.499 194 I HA 0.386 4.556 4.170 -0.001 0.000 0.288 194 I C -0.732 175.300 176.117 -0.143 0.000 1.048 194 I CA -0.042 61.161 61.300 -0.162 0.000 1.062 194 I CB 2.069 39.910 38.000 -0.265 0.000 1.238 194 I HN 0.076 nan 8.210 nan 0.000 0.426 195 S N 6.759 122.452 115.700 -0.013 0.000 2.530 195 S HA 0.272 4.742 4.470 -0.001 0.000 0.322 195 S C -0.637 174.099 174.600 0.226 0.000 1.085 195 S CA -0.564 57.650 58.200 0.023 0.000 1.096 195 S CB 0.889 64.082 63.200 -0.012 0.000 0.988 195 S HN 0.623 nan 8.310 nan 0.000 0.466 196 W N 7.505 128.825 121.300 0.034 0.000 2.476 196 W HA -0.046 4.613 4.660 -0.001 0.000 0.338 196 W C 0.179 176.790 176.519 0.152 0.000 1.328 196 W CA 0.144 57.563 57.345 0.124 0.000 1.300 196 W CB 0.103 29.609 29.460 0.077 0.000 1.252 196 W HN 0.811 nan 8.180 nan 0.000 0.568 197 M N 2.749 122.197 119.600 -0.254 0.000 2.907 197 M HA -0.299 4.181 4.480 -0.001 0.000 0.186 197 M C 0.430 176.673 176.300 -0.094 0.000 0.631 197 M CA 1.644 56.766 55.300 -0.298 0.000 0.700 197 M CB -2.192 30.159 32.600 -0.415 0.000 2.523 197 M HN 0.613 nan 8.290 nan 0.000 0.323 198 E N -0.620 119.596 120.200 0.025 0.000 2.511 198 E HA 0.142 4.491 4.350 -0.001 0.000 0.209 198 E C -0.096 176.542 176.600 0.063 0.000 0.986 198 E CA -0.074 56.340 56.400 0.024 0.000 0.974 198 E CB 0.846 30.564 29.700 0.031 0.000 1.030 198 E HN 0.452 nan 8.360 nan 0.000 0.490 199 D N 1.315 121.812 120.400 0.162 0.000 2.481 199 D HA 0.190 4.829 4.640 -0.001 0.000 0.246 199 D C -0.674 175.796 176.300 0.283 0.000 1.109 199 D CA -0.132 54.014 54.000 0.244 0.000 0.845 199 D CB 1.988 42.990 40.800 0.337 0.000 1.160 199 D HN -0.159 nan 8.370 nan 0.000 0.534 200 S N 1.771 117.528 115.700 0.095 0.000 2.558 200 S HA 0.235 4.705 4.470 -0.001 0.000 0.291 200 S C -0.057 174.518 174.600 -0.043 0.000 1.306 200 S CA 0.075 58.220 58.200 -0.091 0.000 1.056 200 S CB -0.026 63.120 63.200 -0.090 0.000 0.836 200 S HN 0.400 nan 8.310 nan 0.000 0.504 201 F N -0.928 118.857 119.950 -0.275 0.000 2.619 201 F HA 0.692 5.219 4.527 -0.001 0.000 0.308 201 F C -1.051 174.593 175.800 -0.261 0.000 1.097 201 F CA -1.513 56.235 58.000 -0.419 0.000 0.953 201 F CB 0.502 38.927 39.000 -0.958 0.000 1.287 201 F HN 0.210 nan 8.300 nan 0.000 0.446 202 V N 2.440 122.373 119.914 0.032 0.000 2.546 202 V HA 0.688 4.808 4.120 -0.001 0.000 0.284 202 V C 0.309 176.430 176.094 0.045 0.000 1.050 202 V CA -0.203 62.096 62.300 -0.003 0.000 0.981 202 V CB 0.941 32.775 31.823 0.019 0.000 0.990 202 V HN 1.104 nan 8.190 nan 0.000 0.474 203 A N 3.861 126.680 122.820 -0.002 0.000 2.304 203 A HA 0.756 5.076 4.320 -0.001 0.000 0.323 203 A C -0.650 176.883 177.584 -0.086 0.000 1.195 203 A CA -0.373 51.658 52.037 -0.009 0.000 0.826 203 A CB 1.032 20.051 19.000 0.032 0.000 1.184 203 A HN 0.778 nan 8.150 nan 0.000 0.496 204 D N 0.676 120.974 120.400 -0.170 0.000 2.583 204 D HA 0.412 5.052 4.640 -0.001 0.000 0.248 204 D C -1.064 175.249 176.300 0.021 0.000 1.209 204 D CA 0.169 54.117 54.000 -0.087 0.000 0.848 204 D CB 1.512 42.259 40.800 -0.089 0.000 1.431 204 D HN 0.505 nan 8.370 nan 0.000 0.436 205 D N 0.829 121.293 120.400 0.105 0.000 2.699 205 D HA -0.095 4.544 4.640 -0.001 0.000 0.239 205 D C 0.720 177.077 176.300 0.096 0.000 1.136 205 D CA 1.666 55.752 54.000 0.144 0.000 0.668 205 D CB -1.289 39.670 40.800 0.264 0.000 1.060 205 D HN 0.834 nan 8.370 nan 0.000 0.429 206 G N -1.481 107.350 108.800 0.052 0.000 2.198 206 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.257 206 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.257 206 G C 0.550 175.454 174.900 0.007 0.000 1.042 206 G CA 0.501 45.620 45.100 0.031 0.000 0.791 206 G HN 1.209 nan 8.290 nan 0.000 0.502 207 V N -1.685 118.210 119.914 -0.031 0.000 2.924 207 V HA 0.688 4.808 4.120 -0.001 0.000 0.305 207 V C 0.995 177.038 176.094 -0.085 0.000 1.073 207 V CA -0.828 61.394 62.300 -0.130 0.000 1.098 207 V CB 1.324 32.991 31.823 -0.260 0.000 1.000 207 V HN 0.345 nan 8.190 nan 0.000 0.484 208 I N 3.007 123.521 120.570 -0.093 0.000 2.378 208 I HA 0.405 4.575 4.170 -0.001 0.000 0.291 208 I C -0.400 175.713 176.117 -0.006 0.000 0.992 208 I CA -0.769 60.516 61.300 -0.024 0.000 1.154 208 I CB 1.816 39.826 38.000 0.016 0.000 1.315 208 I HN 0.418 nan 8.210 nan 0.000 0.448 209 V N 5.886 125.811 119.914 0.019 0.000 2.406 209 V HA 0.735 4.854 4.120 -0.001 0.000 0.272 209 V C 0.636 176.771 176.094 0.068 0.000 1.043 209 V CA 0.039 62.368 62.300 0.048 0.000 0.915 209 V CB 0.778 32.619 31.823 0.029 0.000 0.988 209 V HN 1.022 nan 8.190 nan 0.000 0.466 210 G N 4.807 113.669 108.800 0.104 0.000 2.846 210 G HA2 0.658 4.617 3.960 -0.001 0.000 0.299 210 G HA3 0.658 4.617 3.960 -0.001 0.000 0.299 210 G C -1.546 173.425 174.900 0.119 0.000 1.242 210 G CA -0.583 44.586 45.100 0.114 0.000 0.800 210 G HN 0.349 nan 8.290 nan 0.000 0.538 211 I N 1.087 121.723 120.570 0.111 0.000 2.509 211 I HA 0.453 4.623 4.170 -0.001 0.000 0.293 211 I C 0.125 176.202 176.117 -0.067 0.000 1.020 211 I CA -0.689 60.610 61.300 -0.001 0.000 1.088 211 I CB 1.503 39.452 38.000 -0.085 0.000 1.267 211 I HN 0.429 nan 8.210 nan 0.000 0.430 212 S N 4.911 120.535 115.700 -0.128 0.000 2.513 212 S HA 0.324 4.794 4.470 -0.001 0.000 0.276 212 S C 0.068 174.392 174.600 -0.460 0.000 1.254 212 S CA -0.109 57.989 58.200 -0.170 0.000 1.053 212 S CB 0.105 63.071 63.200 -0.390 0.000 0.958 212 S HN 0.574 nan 8.310 nan 0.000 0.491 213 H N 4.130 123.177 119.070 -0.038 0.000 2.469 213 H HA 0.295 4.851 4.556 -0.001 0.000 0.286 213 H C 1.143 176.365 175.328 -0.177 0.000 1.106 213 H CA -0.081 55.938 56.048 -0.050 0.000 1.055 213 H CB 0.155 29.962 29.762 0.076 0.000 1.618 213 H HN 0.699 nan 8.280 nan 0.000 0.559 214 M N -0.769 118.508 119.600 -0.539 0.000 2.132 214 M HA -0.155 4.325 4.480 -0.001 0.000 0.263 214 M C 0.898 177.049 176.300 -0.248 0.000 1.065 214 M CA 1.845 56.789 55.300 -0.593 0.000 1.122 214 M CB 0.088 32.026 32.600 -1.104 0.000 1.365 214 M HN 0.444 nan 8.290 nan 0.000 0.411 215 c N -0.584 117.874 118.600 -0.236 0.000 2.480 215 c HA 0.264 4.833 4.570 -0.001 0.000 0.304 215 c C 1.099 175.151 174.090 -0.063 0.000 1.399 215 c CA -0.263 55.990 56.329 -0.126 0.000 1.900 215 c CB 0.175 42.607 42.510 -0.129 0.000 2.194 215 c HN 0.428 nan 8.230 nan 0.000 0.550 216 S N 0.929 116.592 115.700 -0.061 0.000 2.449 216 S HA 0.629 5.099 4.470 -0.001 0.000 0.310 216 S C -0.392 174.256 174.600 0.081 0.000 1.096 216 S CA -0.335 57.863 58.200 -0.003 0.000 1.095 216 S CB 0.904 64.094 63.200 -0.016 0.000 1.007 216 S HN 0.258 nan 8.310 nan 0.000 0.474 217 L N 0.000 121.290 121.223 0.111 0.000 2.949 217 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 217 L CA 0.000 54.947 54.840 0.178 0.000 0.813 217 L CB 0.000 42.106 42.059 0.078 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502