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 3i8s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKLTIGLIG NPNSGKTTLF NQLTGSRQRV GNWAGVTVER KEGQFSTTDH DATA SEQUENCE QVTLVDLPGT YSLTTXXXXT SLDEQIACHY ILSGDADLLI NVVDASNLER DATA SEQUENCE NLYLTLQLLE LGIPCIVALN MLDIAEKQNI RIEIDALSAR LGCPVIPLVS DATA SEQUENCE TRGRGIEALK LAIDRYKANE NVELVHYAQP LLNEADSLAK VMPSDIPLKQ DATA SEQUENCE RRWLGLQMLE GDIYSRAYAG EASQHLDAAL ARLRNEMDDP ALHIADARYQ DATA SEQUENCE CIAAICDVVS NTLT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 K N 4.142 124.543 120.400 0.002 0.000 2.379 2 K HA 0.244 4.564 4.320 -0.000 0.000 0.284 2 K C -0.621 175.981 176.600 0.003 0.000 1.044 2 K CA -0.103 56.187 56.287 0.004 0.000 0.974 2 K CB 0.724 33.231 32.500 0.011 0.000 0.962 2 K HN 0.463 nan 8.250 nan 0.000 0.474 3 K N 3.051 123.447 120.400 -0.007 0.000 2.132 3 K HA 0.252 4.572 4.320 -0.000 0.000 0.241 3 K C -0.412 176.171 176.600 -0.028 0.000 1.000 3 K CA -0.935 55.337 56.287 -0.024 0.000 0.911 3 K CB 0.728 33.200 32.500 -0.046 0.000 1.093 3 K HN 0.453 nan 8.250 nan 0.000 0.460 4 L N 1.174 122.360 121.223 -0.061 0.000 2.313 4 L HA 0.191 4.530 4.340 -0.000 0.000 0.282 4 L C -0.547 176.234 176.870 -0.148 0.000 1.092 4 L CA 0.528 55.291 54.840 -0.129 0.000 0.831 4 L CB 0.577 42.485 42.059 -0.252 0.000 1.159 4 L HN 0.462 nan 8.230 nan 0.000 0.442 5 T N 6.985 121.477 114.554 -0.103 0.000 2.744 5 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 5 T C -0.025 174.654 174.700 -0.035 0.000 0.957 5 T CA -0.067 62.011 62.100 -0.037 0.000 1.002 5 T CB 0.286 69.170 68.868 0.028 0.000 0.919 5 T HN 0.397 nan 8.240 nan 0.000 0.468 6 I N 2.400 122.971 120.570 0.003 0.000 2.406 6 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 6 I C 0.828 177.024 176.117 0.130 0.000 0.999 6 I CA -1.039 60.282 61.300 0.035 0.000 1.124 6 I CB 1.851 39.859 38.000 0.014 0.000 1.289 6 I HN 0.662 nan 8.210 nan 0.000 0.441 7 G N 6.079 114.979 108.800 0.167 0.000 2.339 7 G HA2 0.509 4.469 3.960 -0.000 0.000 0.287 7 G HA3 0.509 4.469 3.960 -0.000 0.000 0.287 7 G C -1.064 173.901 174.900 0.109 0.000 1.163 7 G CA -0.355 44.847 45.100 0.171 0.000 0.872 7 G HN 0.413 nan 8.290 nan 0.000 0.464 8 L N 3.543 124.820 121.223 0.091 0.000 2.265 8 L HA 0.735 5.075 4.340 -0.000 0.000 0.289 8 L C -0.457 176.442 176.870 0.047 0.000 1.033 8 L CA -0.728 54.166 54.840 0.089 0.000 0.814 8 L CB 0.958 43.106 42.059 0.149 0.000 1.203 8 L HN 0.473 nan 8.230 nan 0.000 0.423 9 I N 4.166 124.762 120.570 0.042 0.000 2.656 9 I HA 0.863 5.033 4.170 -0.000 0.000 0.292 9 I C -0.369 175.763 176.117 0.026 0.000 1.144 9 I CA -0.102 61.213 61.300 0.025 0.000 1.038 9 I CB 1.973 39.986 38.000 0.022 0.000 1.244 9 I HN 0.692 nan 8.210 nan 0.000 0.420 10 G N 4.385 113.200 108.800 0.025 0.000 2.488 10 G HA2 0.233 4.193 3.960 -0.000 0.000 0.301 10 G HA3 0.233 4.193 3.960 -0.000 0.000 0.301 10 G C -1.830 173.097 174.900 0.045 0.000 1.339 10 G CA -0.836 44.285 45.100 0.034 0.000 0.803 10 G HN 0.540 nan 8.290 nan 0.000 0.482 11 N N 0.671 119.409 118.700 0.063 0.000 2.354 11 N HA 0.480 5.219 4.740 -0.000 0.000 0.246 11 N C -2.480 173.070 175.510 0.067 0.000 1.285 11 N CA -0.827 52.277 53.050 0.090 0.000 0.925 11 N CB 0.404 38.967 38.487 0.126 0.000 1.174 11 N HN 0.169 nan 8.380 nan 0.000 0.478 12 P HA 0.036 nan 4.420 nan 0.000 0.266 12 P C -0.228 177.097 177.300 0.041 0.000 1.195 12 P CA 0.394 63.522 63.100 0.045 0.000 0.768 12 P CB 0.231 31.956 31.700 0.042 0.000 0.838 13 N N 1.159 119.878 118.700 0.031 0.000 2.727 13 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 13 N C 0.243 175.773 175.510 0.034 0.000 1.048 13 N CA 1.137 54.205 53.050 0.029 0.000 0.714 13 N CB -1.436 37.066 38.487 0.025 0.000 0.959 13 N HN 0.341 nan 8.380 nan 0.000 0.544 14 S N -2.027 113.696 115.700 0.038 0.000 2.540 14 S HA 0.443 4.913 4.470 -0.000 0.000 0.218 14 S C 1.550 176.171 174.600 0.035 0.000 0.977 14 S CA 0.678 58.902 58.200 0.040 0.000 0.918 14 S CB 0.604 63.832 63.200 0.047 0.000 0.806 14 S HN 1.255 nan 8.310 nan 0.000 0.496 15 G N 2.291 111.111 108.800 0.033 0.000 2.175 15 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.244 15 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.244 15 G C 0.734 175.659 174.900 0.042 0.000 0.982 15 G CA 0.441 45.561 45.100 0.033 0.000 0.641 15 G HN 0.588 nan 8.290 nan 0.000 0.527 16 K N 0.177 120.605 120.400 0.045 0.000 2.057 16 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 16 K C 2.314 178.968 176.600 0.089 0.000 1.050 16 K CA 1.974 58.297 56.287 0.060 0.000 0.935 16 K CB -0.435 32.092 32.500 0.045 0.000 0.715 16 K HN 0.293 nan 8.250 nan 0.000 0.439 17 T N 0.824 115.419 114.554 0.068 0.000 2.746 17 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 17 T C 1.763 176.543 174.700 0.133 0.000 1.039 17 T CA 1.968 64.123 62.100 0.092 0.000 1.142 17 T CB -0.428 68.469 68.868 0.048 0.000 0.866 17 T HN 0.407 nan 8.240 nan 0.000 0.444 18 T N 2.567 117.169 114.554 0.080 0.000 2.708 18 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 18 T C 1.882 176.611 174.700 0.047 0.000 1.037 18 T CA 0.882 63.016 62.100 0.056 0.000 1.146 18 T CB -0.514 68.373 68.868 0.031 0.000 0.865 18 T HN 0.105 nan 8.240 nan 0.000 0.435 19 L N 0.720 121.973 121.223 0.051 0.000 2.017 19 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 19 L C 2.047 178.923 176.870 0.010 0.000 1.073 19 L CA 1.558 56.406 54.840 0.013 0.000 0.745 19 L CB -1.062 41.008 42.059 0.018 0.000 0.894 19 L HN 0.235 nan 8.230 nan 0.000 0.432 20 F N 0.665 120.592 119.950 -0.038 0.000 2.065 20 F HA -0.296 4.231 4.527 -0.000 0.000 0.298 20 F C 2.329 178.108 175.800 -0.035 0.000 1.112 20 F CA 2.145 60.128 58.000 -0.027 0.000 1.212 20 F CB -0.502 38.498 39.000 0.000 0.000 0.975 20 F HN 0.257 nan 8.300 nan 0.000 0.476 21 N N 0.330 119.063 118.700 0.055 0.000 2.166 21 N HA -0.174 4.565 4.740 -0.000 0.000 0.186 21 N C 1.835 177.271 175.510 -0.124 0.000 1.019 21 N CA 1.483 54.513 53.050 -0.033 0.000 0.856 21 N CB -0.549 37.980 38.487 0.071 0.000 0.993 21 N HN 0.538 nan 8.380 nan 0.000 0.426 22 Q N 0.208 119.942 119.800 -0.110 0.000 2.079 22 Q HA 0.017 4.357 4.340 -0.000 0.000 0.200 22 Q C 2.119 177.991 176.000 -0.212 0.000 0.974 22 Q CA 0.813 56.539 55.803 -0.129 0.000 0.840 22 Q CB -0.026 28.650 28.738 -0.103 0.000 0.898 22 Q HN 0.346 nan 8.270 nan 0.000 0.430 23 L N -0.137 120.893 121.223 -0.322 0.000 2.109 23 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 23 L C 2.508 179.150 176.870 -0.380 0.000 1.086 23 L CA 1.562 56.090 54.840 -0.519 0.000 0.760 23 L CB -0.308 41.285 42.059 -0.778 0.000 0.910 23 L HN 0.383 nan 8.230 nan 0.000 0.437 24 T N -4.381 109.954 114.554 -0.364 0.000 3.015 24 T HA 0.307 4.657 4.350 -0.000 0.000 0.250 24 T C 1.374 175.976 174.700 -0.164 0.000 1.057 24 T CA 0.400 62.340 62.100 -0.266 0.000 1.066 24 T CB 0.355 68.904 68.868 -0.532 0.000 0.959 24 T HN 0.424 nan 8.240 nan 0.000 0.488 25 G N 2.147 110.855 108.800 -0.154 0.000 2.651 25 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.315 25 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.315 25 G C 1.271 176.138 174.900 -0.054 0.000 1.258 25 G CA 1.769 46.820 45.100 -0.081 0.000 1.002 25 G HN 1.341 nan 8.290 nan 0.000 0.551 26 S N 0.115 115.797 115.700 -0.029 0.000 2.527 26 S HA 0.138 4.608 4.470 -0.000 0.000 0.222 26 S C 1.338 175.935 174.600 -0.005 0.000 0.985 26 S CA 1.084 59.278 58.200 -0.009 0.000 0.921 26 S CB 0.094 63.291 63.200 -0.004 0.000 0.772 26 S HN 0.688 nan 8.310 nan 0.000 0.529 27 R N 2.669 123.159 120.500 -0.017 0.000 4.138 27 R HA 0.275 4.615 4.340 -0.000 0.000 0.206 27 R C -0.309 175.990 176.300 -0.002 0.000 1.667 27 R CA 0.019 56.114 56.100 -0.007 0.000 1.481 27 R CB -0.240 30.058 30.300 -0.004 0.000 1.388 27 R HN 0.669 nan 8.270 nan 0.000 0.776 28 Q N 1.129 120.945 119.800 0.027 0.000 2.416 28 Q HA 0.505 4.844 4.340 -0.000 0.000 0.281 28 Q C -0.891 175.154 176.000 0.074 0.000 1.067 28 Q CA -1.337 54.516 55.803 0.083 0.000 0.809 28 Q CB 2.395 31.235 28.738 0.169 0.000 1.418 28 Q HN 0.320 nan 8.270 nan 0.000 0.411 29 R N -0.676 119.872 120.500 0.080 0.000 2.854 29 R HA 0.846 5.186 4.340 -0.000 0.000 0.271 29 R C -1.405 174.903 176.300 0.013 0.000 0.994 29 R CA -0.864 55.256 56.100 0.033 0.000 0.945 29 R CB 1.746 32.050 30.300 0.007 0.000 1.194 29 R HN 0.359 nan 8.270 nan 0.000 0.476 30 V N 0.954 120.859 119.914 -0.014 0.000 2.656 30 V HA 0.799 4.918 4.120 -0.000 0.000 0.307 30 V C 0.022 176.075 176.094 -0.068 0.000 1.051 30 V CA -0.114 62.157 62.300 -0.048 0.000 0.893 30 V CB 1.655 33.462 31.823 -0.025 0.000 0.999 30 V HN 1.069 nan 8.190 nan 0.000 0.426 31 G N 2.854 111.585 108.800 -0.115 0.000 2.976 31 G HA2 0.482 4.442 3.960 -0.000 0.000 0.276 31 G HA3 0.482 4.442 3.960 -0.000 0.000 0.276 31 G C -1.299 173.525 174.900 -0.127 0.000 1.207 31 G CA -0.612 44.423 45.100 -0.108 0.000 0.803 31 G HN 0.733 nan 8.290 nan 0.000 0.572 32 N N -0.818 117.813 118.700 -0.115 0.000 2.335 32 N HA 0.276 5.016 4.740 -0.000 0.000 0.304 32 N C -1.260 174.182 175.510 -0.114 0.000 1.135 32 N CA -0.710 52.299 53.050 -0.068 0.000 0.817 32 N CB 1.944 40.438 38.487 0.011 0.000 1.294 32 N HN 0.494 nan 8.380 nan 0.000 0.497 33 W N 0.861 122.156 121.300 -0.009 0.000 2.223 33 W HA 0.354 5.013 4.660 -0.000 0.000 0.334 33 W C 0.944 177.465 176.519 0.003 0.000 1.334 33 W CA -0.126 57.221 57.345 0.003 0.000 1.246 33 W CB 0.399 29.858 29.460 -0.002 0.000 1.184 33 W HN 0.577 nan 8.180 nan 0.000 0.563 34 A N 3.263 126.220 122.820 0.229 0.000 2.566 34 A HA 0.397 4.717 4.320 -0.000 0.000 0.245 34 A C 1.346 178.995 177.584 0.108 0.000 1.056 34 A CA 0.943 53.058 52.037 0.130 0.000 0.757 34 A CB -0.683 18.392 19.000 0.125 0.000 0.979 34 A HN 1.656 nan 8.150 nan 0.000 0.508 35 G N 0.542 109.383 108.800 0.069 0.000 2.179 35 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.260 35 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.260 35 G C 0.420 175.344 174.900 0.040 0.000 0.977 35 G CA 0.688 45.814 45.100 0.043 0.000 0.641 35 G HN 2.410 nan 8.290 nan 0.000 0.533 36 V N -3.807 116.147 119.914 0.066 0.000 3.167 36 V HA 0.909 5.029 4.120 -0.000 0.000 0.310 36 V C 1.062 177.199 176.094 0.072 0.000 1.207 36 V CA 0.601 62.935 62.300 0.057 0.000 1.059 36 V CB 1.354 33.207 31.823 0.051 0.000 1.079 36 V HN 0.894 nan 8.190 nan 0.000 0.446 37 T N -1.885 112.702 114.554 0.055 0.000 3.107 37 T HA 0.237 4.586 4.350 -0.000 0.000 0.249 37 T C 0.505 175.249 174.700 0.074 0.000 1.096 37 T CA 0.232 62.363 62.100 0.051 0.000 1.012 37 T CB -0.208 68.678 68.868 0.029 0.000 0.977 37 T HN 0.686 nan 8.240 nan 0.000 0.527 38 V N 2.776 122.759 119.914 0.116 0.000 2.572 38 V HA 0.163 4.283 4.120 -0.000 0.000 0.291 38 V C 0.715 176.951 176.094 0.237 0.000 1.039 38 V CA -0.897 61.496 62.300 0.155 0.000 1.055 38 V CB 0.872 32.780 31.823 0.141 0.000 0.969 38 V HN 0.544 nan 8.190 nan 0.000 0.482 39 E N 5.391 125.683 120.200 0.154 0.000 2.414 39 E HA 0.105 4.455 4.350 -0.000 0.000 0.263 39 E C -0.027 176.630 176.600 0.094 0.000 1.000 39 E CA -0.445 56.002 56.400 0.078 0.000 0.914 39 E CB 0.564 30.281 29.700 0.028 0.000 0.948 39 E HN 0.619 nan 8.360 nan 0.000 0.444 40 R N 4.236 124.610 120.500 -0.209 0.000 2.360 40 R HA 0.268 4.608 4.340 -0.000 0.000 0.318 40 R C -0.861 175.242 176.300 -0.328 0.000 0.950 40 R CA -0.628 55.142 56.100 -0.549 0.000 0.837 40 R CB 0.802 30.305 30.300 -1.329 0.000 1.165 40 R HN 0.381 nan 8.270 nan 0.000 0.458 41 K N 3.663 123.911 120.400 -0.254 0.000 2.182 41 K HA 0.258 4.577 4.320 -0.000 0.000 0.262 41 K C -0.812 175.691 176.600 -0.162 0.000 0.957 41 K CA -0.707 55.454 56.287 -0.210 0.000 0.842 41 K CB 2.076 34.359 32.500 -0.363 0.000 1.099 41 K HN 0.755 nan 8.250 nan 0.000 0.438 42 E N 0.487 120.727 120.200 0.068 0.000 2.433 42 E HA 0.719 5.069 4.350 -0.000 0.000 0.278 42 E C -0.793 176.013 176.600 0.343 0.000 0.976 42 E CA -1.265 55.280 56.400 0.241 0.000 0.793 42 E CB 2.004 31.736 29.700 0.054 0.000 1.311 42 E HN 0.606 nan 8.360 nan 0.000 0.460 43 G N 0.266 109.234 108.800 0.280 0.000 2.645 43 G HA2 0.437 4.397 3.960 -0.000 0.000 0.292 43 G HA3 0.437 4.397 3.960 -0.000 0.000 0.292 43 G C -1.521 173.408 174.900 0.049 0.000 1.415 43 G CA -0.687 44.466 45.100 0.089 0.000 0.785 43 G HN 0.349 nan 8.290 nan 0.000 0.483 44 Q N -0.765 119.049 119.800 0.023 0.000 2.413 44 Q HA 0.718 5.058 4.340 -0.000 0.000 0.276 44 Q C -1.330 174.739 176.000 0.116 0.000 1.099 44 Q CA -0.679 55.132 55.803 0.013 0.000 0.814 44 Q CB 2.968 31.699 28.738 -0.013 0.000 1.379 44 Q HN 0.751 nan 8.270 nan 0.000 0.436 45 F N -2.397 117.518 119.950 -0.058 0.000 2.773 45 F HA 0.693 5.220 4.527 -0.000 0.000 0.314 45 F C -1.359 174.428 175.800 -0.022 0.000 1.160 45 F CA -0.873 57.096 58.000 -0.052 0.000 0.920 45 F CB 1.214 40.169 39.000 -0.075 0.000 1.323 45 F HN 0.272 nan 8.300 nan 0.000 0.457 46 S N 0.247 116.049 115.700 0.170 0.000 2.536 46 S HA 0.780 5.250 4.470 -0.000 0.000 0.298 46 S C -0.463 174.259 174.600 0.203 0.000 1.083 46 S CA -0.251 57.983 58.200 0.057 0.000 0.995 46 S CB 1.987 65.218 63.200 0.051 0.000 1.058 46 S HN 0.994 nan 8.310 nan 0.000 0.488 47 T N -1.135 113.497 114.554 0.130 0.000 2.844 47 T HA 0.400 4.749 4.350 -0.000 0.000 0.274 47 T C 1.293 176.052 174.700 0.097 0.000 0.991 47 T CA -0.460 61.739 62.100 0.164 0.000 0.983 47 T CB 0.127 69.116 68.868 0.202 0.000 1.310 47 T HN 0.339 nan 8.240 nan 0.000 0.596 48 T N 0.899 115.506 114.554 0.088 0.000 2.720 48 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 48 T C 1.008 175.712 174.700 0.007 0.000 1.037 48 T CA 1.766 63.894 62.100 0.046 0.000 1.144 48 T CB -0.461 68.434 68.868 0.045 0.000 0.864 48 T HN 0.635 nan 8.240 nan 0.000 0.444 49 D N -0.753 119.645 120.400 -0.003 0.000 2.388 49 D HA 0.145 4.784 4.640 -0.000 0.000 0.208 49 D C 0.225 176.333 176.300 -0.319 0.000 1.035 49 D CA 0.412 54.306 54.000 -0.177 0.000 0.875 49 D CB 0.294 40.932 40.800 -0.270 0.000 0.984 49 D HN 0.442 nan 8.370 nan 0.000 0.508 50 H N -0.107 118.957 119.070 -0.010 0.000 2.637 50 H HA 0.356 4.912 4.556 -0.000 0.000 0.363 50 H C -0.332 174.933 175.328 -0.106 0.000 1.131 50 H CA -0.692 55.325 56.048 -0.051 0.000 1.183 50 H CB 1.358 31.077 29.762 -0.070 0.000 1.637 50 H HN -0.326 nan 8.280 nan 0.000 0.531 51 Q N 2.077 121.879 119.800 0.003 0.000 2.296 51 Q HA 0.332 4.671 4.340 -0.000 0.000 0.257 51 Q C -0.669 175.234 176.000 -0.162 0.000 0.942 51 Q CA -0.484 55.267 55.803 -0.086 0.000 0.939 51 Q CB 1.891 30.596 28.738 -0.055 0.000 1.198 51 Q HN 0.352 nan 8.270 nan 0.000 0.429 52 V N 2.355 122.053 119.914 -0.361 0.000 2.513 52 V HA 0.441 4.561 4.120 -0.000 0.000 0.299 52 V C 0.092 175.977 176.094 -0.348 0.000 1.035 52 V CA -0.627 61.383 62.300 -0.483 0.000 0.889 52 V CB 2.125 33.317 31.823 -1.051 0.000 0.988 52 V HN 0.670 nan 8.190 nan 0.000 0.440 53 T N 5.806 120.248 114.554 -0.187 0.000 2.749 53 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 53 T C -0.630 174.066 174.700 -0.007 0.000 0.970 53 T CA -0.169 61.891 62.100 -0.067 0.000 0.980 53 T CB 1.025 69.885 68.868 -0.015 0.000 0.924 53 T HN 0.376 nan 8.240 nan 0.000 0.456 54 L N 5.664 126.943 121.223 0.094 0.000 2.298 54 L HA 0.593 4.933 4.340 -0.000 0.000 0.284 54 L C -0.867 176.170 176.870 0.279 0.000 1.013 54 L CA -0.491 54.483 54.840 0.224 0.000 0.824 54 L CB 1.155 43.428 42.059 0.356 0.000 1.221 54 L HN 0.406 nan 8.230 nan 0.000 0.418 55 V N 4.183 124.198 119.914 0.169 0.000 2.350 55 V HA 0.285 4.404 4.120 -0.000 0.000 0.276 55 V C -0.395 175.699 176.094 0.001 0.000 1.028 55 V CA -0.699 61.623 62.300 0.036 0.000 0.860 55 V CB 1.342 33.087 31.823 -0.131 0.000 0.990 55 V HN 0.706 nan 8.190 nan 0.000 0.453 56 D N 5.151 125.488 120.400 -0.104 0.000 2.325 56 D HA 0.343 4.982 4.640 -0.000 0.000 0.251 56 D C -0.252 176.012 176.300 -0.060 0.000 1.196 56 D CA 0.036 53.907 54.000 -0.216 0.000 0.866 56 D CB 0.620 40.967 40.800 -0.755 0.000 1.101 56 D HN 0.397 nan 8.370 nan 0.000 0.476 57 L N 4.948 126.154 121.223 -0.029 0.000 2.357 57 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 57 L C -1.887 174.966 176.870 -0.028 0.000 1.080 57 L CA -2.152 52.683 54.840 -0.009 0.000 0.803 57 L CB 1.179 43.201 42.059 -0.062 0.000 1.174 57 L HN 0.297 nan 8.230 nan 0.000 0.443 58 P HA 0.011 nan 4.420 nan 0.000 0.267 58 P C -0.050 177.229 177.300 -0.035 0.000 1.200 58 P CA -0.160 62.910 63.100 -0.050 0.000 0.772 58 P CB 0.446 32.084 31.700 -0.104 0.000 0.855 59 G N 1.307 110.101 108.800 -0.011 0.000 2.432 59 G HA2 0.400 4.360 3.960 -0.000 0.000 0.239 59 G HA3 0.400 4.360 3.960 -0.000 0.000 0.239 59 G C -0.473 174.443 174.900 0.026 0.000 1.291 59 G CA 0.321 45.428 45.100 0.013 0.000 0.863 59 G HN 0.537 nan 8.290 nan 0.000 0.560 60 T N 0.538 115.123 114.554 0.052 0.000 2.942 60 T HA 0.262 4.611 4.350 -0.000 0.000 0.327 60 T C 0.099 174.883 174.700 0.140 0.000 1.360 60 T CA -0.507 61.644 62.100 0.085 0.000 1.055 60 T CB 1.253 70.154 68.868 0.055 0.000 1.261 60 T HN 0.488 nan 8.240 nan 0.000 0.485 61 Y N 3.483 123.823 120.300 0.068 0.000 2.420 61 Y HA 0.386 4.935 4.550 -0.000 0.000 0.292 61 Y C 0.893 176.901 175.900 0.180 0.000 1.119 61 Y CA 1.399 59.558 58.100 0.099 0.000 1.229 61 Y CB 0.210 38.707 38.460 0.062 0.000 1.026 61 Y HN 0.727 nan 8.280 nan 0.000 0.554 62 S N -1.802 113.934 115.700 0.060 0.000 2.672 62 S HA 0.339 4.808 4.470 -0.000 0.000 0.271 62 S C -0.600 174.081 174.600 0.136 0.000 1.171 62 S CA -0.699 57.552 58.200 0.085 0.000 0.817 62 S CB 0.606 63.940 63.200 0.223 0.000 1.150 62 S HN 0.076 nan 8.310 nan 0.000 0.478 63 L N 0.741 122.076 121.223 0.186 0.000 2.769 63 L HA 0.324 4.664 4.340 -0.000 0.000 0.240 63 L C 0.093 177.137 176.870 0.291 0.000 1.163 63 L CA 0.032 55.009 54.840 0.229 0.000 0.962 63 L CB 0.224 42.432 42.059 0.249 0.000 1.258 63 L HN 0.656 nan 8.230 nan 0.000 0.513 64 T N 0.054 114.754 114.554 0.242 0.000 2.837 64 T HA 0.408 4.758 4.350 -0.000 0.000 0.285 64 T C 0.311 175.108 174.700 0.161 0.000 0.984 64 T CA 0.015 62.231 62.100 0.193 0.000 1.049 64 T CB 2.081 71.061 68.868 0.187 0.000 0.947 64 T HN -0.032 nan 8.240 nan 0.000 0.472 71 S N 5.003 120.697 115.700 -0.010 0.000 2.558 71 S HA 0.194 4.664 4.470 -0.000 0.000 0.291 71 S C 1.755 176.324 174.600 -0.052 0.000 1.306 71 S CA -0.542 57.644 58.200 -0.023 0.000 1.056 71 S CB 0.423 63.618 63.200 -0.009 0.000 0.836 71 S HN 0.734 nan 8.310 nan 0.000 0.504 72 L N 1.280 122.464 121.223 -0.065 0.000 2.012 72 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 72 L C 2.225 179.024 176.870 -0.118 0.000 1.073 72 L CA 1.864 56.644 54.840 -0.100 0.000 0.748 72 L CB -0.668 41.341 42.059 -0.083 0.000 0.891 72 L HN 0.712 nan 8.230 nan 0.000 0.431 73 D N -0.487 119.859 120.400 -0.090 0.000 2.133 73 D HA -0.256 4.383 4.640 -0.000 0.000 0.192 73 D C 2.111 178.351 176.300 -0.100 0.000 1.001 73 D CA 1.268 55.205 54.000 -0.105 0.000 0.844 73 D CB -0.169 40.599 40.800 -0.053 0.000 0.944 73 D HN 0.286 nan 8.370 nan 0.000 0.447 74 E N 0.807 120.980 120.200 -0.044 0.000 2.077 74 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 74 E C 1.853 178.453 176.600 0.000 0.000 0.989 74 E CA 1.121 57.521 56.400 -0.000 0.000 0.800 74 E CB -0.049 29.679 29.700 0.046 0.000 0.746 74 E HN 0.437 nan 8.360 nan 0.000 0.452 75 Q N -0.076 119.690 119.800 -0.057 0.000 2.119 75 Q HA -0.060 4.280 4.340 -0.000 0.000 0.201 75 Q C 2.513 178.497 176.000 -0.027 0.000 0.972 75 Q CA 1.198 56.955 55.803 -0.077 0.000 0.847 75 Q CB -0.033 28.509 28.738 -0.326 0.000 0.903 75 Q HN 0.344 nan 8.270 nan 0.000 0.433 76 I N 0.771 121.240 120.570 -0.168 0.000 2.179 76 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 76 I C 2.453 178.413 176.117 -0.262 0.000 1.088 76 I CA 1.058 62.160 61.300 -0.331 0.000 1.357 76 I CB -0.416 37.179 38.000 -0.674 0.000 1.051 76 I HN 0.163 nan 8.210 nan 0.000 0.409 77 A N -0.237 122.470 122.820 -0.189 0.000 1.865 77 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 77 A C 2.549 180.162 177.584 0.048 0.000 1.191 77 A CA 2.039 54.028 52.037 -0.080 0.000 0.623 77 A CB -1.479 17.492 19.000 -0.049 0.000 0.826 77 A HN 0.613 nan 8.150 nan 0.000 0.444 78 C N -0.947 118.409 119.300 0.093 0.000 2.413 78 C HA -0.179 4.281 4.460 -0.000 0.000 0.276 78 C C 2.700 177.790 174.990 0.166 0.000 1.236 78 C CA 1.573 60.671 59.018 0.132 0.000 1.735 78 C CB -1.461 26.434 27.740 0.258 0.000 2.031 78 C HN 0.751 nan 8.230 nan 0.000 0.474 79 H N -1.794 117.404 119.070 0.214 0.000 2.353 79 H HA -0.188 4.368 4.556 -0.000 0.000 0.300 79 H C 2.148 177.587 175.328 0.185 0.000 1.090 79 H CA 2.388 58.608 56.048 0.286 0.000 1.327 79 H CB -0.824 29.134 29.762 0.326 0.000 1.383 79 H HN 0.680 nan 8.280 nan 0.000 0.508 80 Y N 1.057 121.396 120.300 0.067 0.000 2.145 80 Y HA -0.174 4.375 4.550 -0.000 0.000 0.286 80 Y C 2.732 178.610 175.900 -0.036 0.000 1.145 80 Y CA 1.727 59.853 58.100 0.043 0.000 1.148 80 Y CB -0.533 37.988 38.460 0.101 0.000 0.981 80 Y HN 0.132 nan 8.280 nan 0.000 0.507 81 I N -0.331 120.259 120.570 0.033 0.000 2.226 81 I HA -0.332 3.837 4.170 -0.000 0.000 0.245 81 I C 1.965 177.943 176.117 -0.232 0.000 1.100 81 I CA 1.385 62.626 61.300 -0.098 0.000 1.374 81 I CB -0.272 37.673 38.000 -0.091 0.000 1.057 81 I HN 0.234 nan 8.210 nan 0.000 0.413 82 L N 0.015 121.091 121.223 -0.246 0.000 2.478 82 L HA -0.069 4.271 4.340 -0.000 0.000 0.223 82 L C 2.534 179.273 176.870 -0.218 0.000 1.140 82 L CA 0.714 55.387 54.840 -0.277 0.000 0.842 82 L CB -0.429 41.388 42.059 -0.404 0.000 0.953 82 L HN 0.311 nan 8.230 nan 0.000 0.452 83 S N -0.418 115.112 115.700 -0.283 0.000 2.428 83 S HA -0.021 4.448 4.470 -0.000 0.000 0.230 83 S C 1.729 176.198 174.600 -0.219 0.000 1.014 83 S CA 0.666 58.706 58.200 -0.267 0.000 0.957 83 S CB -0.144 62.847 63.200 -0.349 0.000 0.784 83 S HN 0.504 nan 8.310 nan 0.000 0.499 84 G N 0.944 109.590 108.800 -0.256 0.000 2.148 84 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 84 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 84 G C 0.431 175.220 174.900 -0.185 0.000 0.981 84 G CA 0.433 45.420 45.100 -0.188 0.000 0.670 84 G HN 0.496 nan 8.290 nan 0.000 0.528 85 D N 0.355 120.582 120.400 -0.288 0.000 2.149 85 D HA 0.216 4.855 4.640 -0.000 0.000 0.201 85 D C 1.918 178.139 176.300 -0.132 0.000 0.972 85 D CA 1.296 55.173 54.000 -0.206 0.000 0.835 85 D CB -0.108 40.544 40.800 -0.247 0.000 0.966 85 D HN 0.835 nan 8.370 nan 0.000 0.476 86 A N 0.834 123.549 122.820 -0.175 0.000 2.354 86 A HA 0.124 4.444 4.320 -0.000 0.000 0.269 86 A C 0.813 178.368 177.584 -0.047 0.000 1.109 86 A CA -0.297 51.724 52.037 -0.028 0.000 0.800 86 A CB 0.611 19.656 19.000 0.075 0.000 1.045 86 A HN -0.065 nan 8.150 nan 0.000 0.489 87 D N 0.250 120.622 120.400 -0.048 0.000 2.249 87 D HA 0.136 4.776 4.640 -0.000 0.000 0.205 87 D C 0.610 176.883 176.300 -0.046 0.000 0.962 87 D CA 1.482 55.454 54.000 -0.047 0.000 0.860 87 D CB 0.005 40.738 40.800 -0.112 0.000 0.955 87 D HN 0.636 nan 8.370 nan 0.000 0.505 88 L N -3.121 118.050 121.223 -0.087 0.000 2.892 88 L HA 0.507 4.847 4.340 -0.000 0.000 0.269 88 L C -1.828 175.032 176.870 -0.016 0.000 1.058 88 L CA -1.106 53.704 54.840 -0.050 0.000 0.923 88 L CB 1.798 43.801 42.059 -0.094 0.000 1.518 88 L HN -0.342 nan 8.230 nan 0.000 0.402 89 L N 1.452 122.677 121.223 0.005 0.000 2.362 89 L HA 0.618 4.958 4.340 -0.000 0.000 0.271 89 L C -0.935 175.951 176.870 0.027 0.000 1.002 89 L CA -0.582 54.277 54.840 0.031 0.000 0.818 89 L CB 2.369 44.442 42.059 0.023 0.000 1.298 89 L HN 0.494 nan 8.230 nan 0.000 0.420 90 I N 2.339 122.936 120.570 0.045 0.000 2.330 90 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 90 I C -0.369 175.772 176.117 0.040 0.000 1.001 90 I CA -0.350 60.976 61.300 0.044 0.000 1.193 90 I CB 1.553 39.589 38.000 0.059 0.000 1.345 90 I HN 0.508 nan 8.210 nan 0.000 0.461 91 N N 6.771 125.488 118.700 0.027 0.000 2.485 91 N HA 0.240 4.980 4.740 -0.000 0.000 0.243 91 N C -0.953 174.572 175.510 0.025 0.000 0.987 91 N CA -0.358 52.705 53.050 0.021 0.000 0.940 91 N CB 1.125 39.617 38.487 0.007 0.000 1.122 91 N HN 0.248 nan 8.380 nan 0.000 0.509 92 V N 3.922 123.855 119.914 0.031 0.000 2.427 92 V HA 0.236 4.356 4.120 -0.000 0.000 0.268 92 V C 0.083 176.197 176.094 0.033 0.000 1.046 92 V CA -0.514 61.805 62.300 0.032 0.000 0.970 92 V CB 0.783 32.628 31.823 0.037 0.000 1.001 92 V HN 0.360 nan 8.190 nan 0.000 0.476 93 V N 4.130 124.062 119.914 0.031 0.000 2.409 93 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 93 V C -0.086 176.030 176.094 0.036 0.000 1.020 93 V CA -0.715 61.606 62.300 0.035 0.000 0.848 93 V CB 1.945 33.786 31.823 0.031 0.000 0.990 93 V HN 0.900 nan 8.190 nan 0.000 0.430 94 D N 4.310 124.736 120.400 0.044 0.000 2.348 94 D HA 0.232 4.872 4.640 -0.000 0.000 0.259 94 D C 1.181 177.505 176.300 0.040 0.000 1.296 94 D CA 0.428 54.453 54.000 0.041 0.000 0.931 94 D CB 1.630 42.459 40.800 0.047 0.000 1.067 94 D HN 0.634 nan 8.370 nan 0.000 0.503 95 A N 3.239 126.079 122.820 0.032 0.000 2.032 95 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 95 A C 2.059 179.662 177.584 0.031 0.000 1.165 95 A CA 1.886 53.941 52.037 0.030 0.000 0.645 95 A CB -0.446 18.568 19.000 0.023 0.000 0.807 95 A HN 0.604 nan 8.150 nan 0.000 0.453 96 S N -1.237 114.482 115.700 0.031 0.000 2.562 96 S HA 0.072 4.541 4.470 -0.000 0.000 0.221 96 S C 0.597 175.217 174.600 0.035 0.000 0.975 96 S CA 0.402 58.619 58.200 0.029 0.000 0.918 96 S CB -0.103 63.111 63.200 0.024 0.000 0.772 96 S HN 0.521 nan 8.310 nan 0.000 0.531 97 N N 0.707 119.434 118.700 0.045 0.000 2.628 97 N HA 0.225 4.965 4.740 -0.000 0.000 0.299 97 N C 0.221 175.776 175.510 0.075 0.000 1.834 97 N CA -0.112 52.973 53.050 0.058 0.000 0.871 97 N CB 1.066 39.590 38.487 0.061 0.000 1.377 97 N HN 0.174 nan 8.380 nan 0.000 0.493 98 L N 1.519 122.781 121.223 0.064 0.000 1.989 98 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 98 L C 2.315 179.240 176.870 0.092 0.000 1.071 98 L CA 2.124 57.005 54.840 0.068 0.000 0.749 98 L CB -0.276 41.814 42.059 0.052 0.000 0.890 98 L HN 0.323 nan 8.230 nan 0.000 0.431 99 E N -0.910 119.350 120.200 0.100 0.000 2.058 99 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 99 E C 2.357 179.078 176.600 0.202 0.000 0.997 99 E CA 1.348 57.829 56.400 0.135 0.000 0.801 99 E CB -0.103 29.669 29.700 0.121 0.000 0.746 99 E HN 0.435 nan 8.360 nan 0.000 0.450 100 R N 0.147 120.768 120.500 0.201 0.000 2.073 100 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 100 R C 2.252 178.743 176.300 0.318 0.000 1.134 100 R CA 1.505 57.787 56.100 0.303 0.000 0.952 100 R CB -0.400 30.032 30.300 0.219 0.000 0.850 100 R HN 0.344 nan 8.270 nan 0.000 0.433 101 N N 0.712 119.530 118.700 0.196 0.000 2.309 101 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 101 N C 1.721 177.286 175.510 0.092 0.000 1.018 101 N CA 0.715 53.850 53.050 0.141 0.000 0.876 101 N CB 0.021 38.566 38.487 0.097 0.000 0.972 101 N HN 0.202 nan 8.380 nan 0.000 0.434 102 L N 0.013 121.296 121.223 0.100 0.000 2.465 102 L HA -0.131 4.209 4.340 -0.000 0.000 0.224 102 L C 2.102 178.977 176.870 0.008 0.000 1.145 102 L CA 0.410 55.279 54.840 0.049 0.000 0.834 102 L CB -0.354 41.736 42.059 0.052 0.000 0.944 102 L HN 0.199 nan 8.230 nan 0.000 0.451 103 Y N 0.535 120.776 120.300 -0.098 0.000 2.128 103 Y HA -0.330 4.220 4.550 -0.000 0.000 0.284 103 Y C 2.355 178.111 175.900 -0.240 0.000 1.154 103 Y CA 1.822 59.781 58.100 -0.235 0.000 1.149 103 Y CB -0.073 38.148 38.460 -0.397 0.000 0.976 103 Y HN 0.080 nan 8.280 nan 0.000 0.505 104 L N -0.175 120.961 121.223 -0.146 0.000 1.989 104 L HA -0.223 4.116 4.340 -0.000 0.000 0.211 104 L C 2.256 179.053 176.870 -0.121 0.000 1.071 104 L CA 2.717 57.480 54.840 -0.128 0.000 0.749 104 L CB -1.346 40.672 42.059 -0.069 0.000 0.890 104 L HN 0.313 nan 8.230 nan 0.000 0.431 105 T N -0.083 114.420 114.554 -0.086 0.000 2.653 105 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 105 T C 1.876 176.514 174.700 -0.104 0.000 1.035 105 T CA 1.942 63.998 62.100 -0.073 0.000 1.154 105 T CB -0.515 68.329 68.868 -0.040 0.000 0.862 105 T HN 0.198 nan 8.240 nan 0.000 0.441 106 L N 1.067 122.203 121.223 -0.145 0.000 2.083 106 L HA -0.083 4.256 4.340 -0.000 0.000 0.209 106 L C 2.728 179.516 176.870 -0.137 0.000 1.083 106 L CA 1.593 56.341 54.840 -0.153 0.000 0.752 106 L CB -0.852 41.082 42.059 -0.209 0.000 0.899 106 L HN 0.325 nan 8.230 nan 0.000 0.433 107 Q N -0.940 118.755 119.800 -0.175 0.000 2.084 107 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 107 Q C 2.311 178.209 176.000 -0.170 0.000 0.978 107 Q CA 1.354 57.126 55.803 -0.051 0.000 0.844 107 Q CB -0.245 28.494 28.738 0.000 0.000 0.898 107 Q HN 0.484 nan 8.270 nan 0.000 0.426 108 L N 0.278 121.398 121.223 -0.172 0.000 2.046 108 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 108 L C 2.335 179.098 176.870 -0.178 0.000 1.077 108 L CA 1.013 55.736 54.840 -0.196 0.000 0.747 108 L CB -0.492 41.494 42.059 -0.122 0.000 0.896 108 L HN 0.244 nan 8.230 nan 0.000 0.432 109 L N -0.590 120.561 121.223 -0.119 0.000 2.093 109 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 109 L C 2.547 179.370 176.870 -0.078 0.000 1.085 109 L CA 1.139 55.929 54.840 -0.084 0.000 0.755 109 L CB -0.485 41.541 42.059 -0.056 0.000 0.904 109 L HN 0.290 nan 8.230 nan 0.000 0.435 110 E N 0.175 120.336 120.200 -0.065 0.000 2.150 110 E HA -0.188 4.161 4.350 -0.000 0.000 0.193 110 E C 2.266 178.808 176.600 -0.098 0.000 0.985 110 E CA 0.896 57.303 56.400 0.011 0.000 0.814 110 E CB -0.055 29.769 29.700 0.207 0.000 0.752 110 E HN 0.499 nan 8.360 nan 0.000 0.466 111 L N -0.437 120.577 121.223 -0.348 0.000 2.376 111 L HA -0.008 4.332 4.340 -0.000 0.000 0.219 111 L C 1.547 178.281 176.870 -0.226 0.000 1.133 111 L CA 0.666 55.243 54.840 -0.440 0.000 0.816 111 L CB -0.111 41.537 42.059 -0.686 0.000 0.933 111 L HN 0.314 nan 8.230 nan 0.000 0.449 112 G N 0.112 108.817 108.800 -0.158 0.000 2.143 112 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.249 112 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.249 112 G C 0.268 175.114 174.900 -0.091 0.000 0.981 112 G CA -0.210 44.832 45.100 -0.096 0.000 0.665 112 G HN 0.145 nan 8.290 nan 0.000 0.528 113 I N 0.963 121.462 120.570 -0.118 0.000 2.496 113 I HA 0.257 4.427 4.170 -0.000 0.000 0.285 113 I C -1.766 174.325 176.117 -0.044 0.000 1.080 113 I CA -2.988 58.260 61.300 -0.088 0.000 1.404 113 I CB 0.123 38.058 38.000 -0.108 0.000 1.403 113 I HN -0.148 nan 8.210 nan 0.000 0.539 114 P HA 0.028 nan 4.420 nan 0.000 0.265 114 P C -0.510 176.804 177.300 0.024 0.000 1.193 114 P CA 0.070 63.189 63.100 0.033 0.000 0.765 114 P CB 0.498 32.261 31.700 0.106 0.000 0.823 115 C N 5.140 124.454 119.300 0.024 0.000 2.782 115 C HA 0.613 5.072 4.460 -0.000 0.000 0.328 115 C C -1.082 173.923 174.990 0.025 0.000 1.145 115 C CA -0.550 58.476 59.018 0.013 0.000 1.358 115 C CB 0.067 27.801 27.740 -0.009 0.000 1.841 115 C HN 0.470 nan 8.230 nan 0.000 0.477 116 I N 5.507 126.093 120.570 0.027 0.000 2.406 116 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 116 I C -0.178 175.952 176.117 0.023 0.000 0.999 116 I CA -0.553 60.765 61.300 0.030 0.000 1.124 116 I CB 1.893 39.916 38.000 0.039 0.000 1.289 116 I HN 0.353 nan 8.210 nan 0.000 0.441 117 V N 5.822 125.747 119.914 0.019 0.000 2.488 117 V HA 0.418 4.537 4.120 -0.000 0.000 0.277 117 V C 0.555 176.661 176.094 0.019 0.000 1.046 117 V CA -0.388 61.922 62.300 0.017 0.000 0.986 117 V CB 1.246 33.077 31.823 0.013 0.000 0.989 117 V HN 0.818 nan 8.190 nan 0.000 0.475 118 A N 6.107 128.939 122.820 0.020 0.000 2.253 118 A HA 0.673 4.992 4.320 -0.000 0.000 0.316 118 A C -0.732 176.862 177.584 0.018 0.000 1.327 118 A CA -0.459 51.589 52.037 0.017 0.000 0.917 118 A CB 0.430 19.439 19.000 0.015 0.000 1.162 118 A HN 0.744 nan 8.150 nan 0.000 0.535 119 L N 3.405 124.638 121.223 0.016 0.000 2.283 119 L HA 0.374 4.714 4.340 -0.000 0.000 0.287 119 L C -0.129 176.751 176.870 0.016 0.000 1.073 119 L CA 0.150 55.001 54.840 0.018 0.000 0.822 119 L CB 0.259 42.328 42.059 0.017 0.000 1.186 119 L HN 0.750 nan 8.230 nan 0.000 0.436 120 N N 3.853 122.564 118.700 0.019 0.000 2.592 120 N HA 0.506 5.246 4.740 -0.000 0.000 0.292 120 N C 0.054 175.575 175.510 0.019 0.000 1.260 120 N CA -0.401 52.659 53.050 0.017 0.000 0.910 120 N CB 1.299 39.798 38.487 0.020 0.000 1.257 120 N HN 0.506 nan 8.380 nan 0.000 0.569 121 M N 0.276 119.886 119.600 0.016 0.000 2.461 121 M HA -0.217 4.263 4.480 -0.000 0.000 0.203 121 M C 0.565 176.874 176.300 0.015 0.000 0.428 121 M CA 0.462 55.772 55.300 0.016 0.000 0.509 121 M CB -2.431 30.181 32.600 0.020 0.000 1.851 121 M HN 0.523 nan 8.290 nan 0.000 0.834 122 L N 0.439 121.670 121.223 0.013 0.000 2.083 122 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 122 L C 2.448 179.324 176.870 0.011 0.000 1.083 122 L CA 2.142 56.990 54.840 0.012 0.000 0.752 122 L CB -0.620 41.445 42.059 0.010 0.000 0.899 122 L HN 0.536 nan 8.230 nan 0.000 0.433 123 D N 0.729 121.135 120.400 0.009 0.000 2.117 123 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 123 D C 2.087 178.393 176.300 0.009 0.000 0.987 123 D CA 1.466 55.470 54.000 0.008 0.000 0.829 123 D CB -0.449 40.355 40.800 0.007 0.000 0.961 123 D HN 0.392 nan 8.370 nan 0.000 0.460 124 I N 1.372 121.949 120.570 0.011 0.000 2.179 124 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 124 I C 2.877 179.002 176.117 0.012 0.000 1.088 124 I CA 1.200 62.507 61.300 0.012 0.000 1.357 124 I CB -0.360 37.648 38.000 0.014 0.000 1.051 124 I HN 0.034 nan 8.210 nan 0.000 0.409 125 A N 0.317 123.146 122.820 0.014 0.000 1.908 125 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 125 A C 2.324 179.915 177.584 0.012 0.000 1.181 125 A CA 2.080 54.126 52.037 0.015 0.000 0.627 125 A CB -0.710 18.300 19.000 0.017 0.000 0.818 125 A HN 0.514 nan 8.150 nan 0.000 0.445 126 E N -0.415 119.791 120.200 0.011 0.000 2.051 126 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 126 E C 1.690 178.295 176.600 0.008 0.000 0.991 126 E CA 1.257 57.663 56.400 0.009 0.000 0.799 126 E CB -0.063 29.642 29.700 0.008 0.000 0.748 126 E HN 0.309 nan 8.360 nan 0.000 0.449 127 K N 0.311 120.716 120.400 0.008 0.000 2.283 127 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 127 K C 1.648 178.252 176.600 0.007 0.000 1.048 127 K CA 0.926 57.217 56.287 0.007 0.000 0.948 127 K CB -0.005 32.499 32.500 0.007 0.000 0.742 127 K HN 0.357 nan 8.250 nan 0.000 0.458 128 Q N 0.075 119.880 119.800 0.008 0.000 2.280 128 Q HA 0.086 4.425 4.340 -0.000 0.000 0.202 128 Q C -0.394 175.611 176.000 0.009 0.000 0.903 128 Q CA -0.210 55.599 55.803 0.009 0.000 0.948 128 Q CB -0.073 28.671 28.738 0.011 0.000 1.058 128 Q HN 0.305 nan 8.270 nan 0.000 0.493 129 N N 0.762 119.467 118.700 0.008 0.000 2.780 129 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 129 N C -0.907 174.609 175.510 0.009 0.000 1.102 129 N CA -0.120 52.935 53.050 0.008 0.000 0.697 129 N CB -0.582 37.910 38.487 0.007 0.000 1.028 129 N HN 0.397 nan 8.380 nan 0.000 0.554 130 I N 0.406 120.982 120.570 0.011 0.000 2.436 130 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 130 I C -0.481 175.643 176.117 0.012 0.000 1.010 130 I CA -0.926 60.382 61.300 0.013 0.000 1.098 130 I CB 1.232 39.241 38.000 0.015 0.000 1.266 130 I HN 0.092 nan 8.210 nan 0.000 0.434 131 R N 7.885 128.392 120.500 0.012 0.000 2.460 131 R HA 0.552 4.892 4.340 -0.000 0.000 0.303 131 R C -1.342 174.966 176.300 0.013 0.000 0.968 131 R CA -0.790 55.316 56.100 0.011 0.000 0.889 131 R CB 1.349 31.655 30.300 0.010 0.000 1.123 131 R HN 0.578 nan 8.270 nan 0.000 0.455 132 I N 3.612 124.191 120.570 0.014 0.000 2.336 132 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 132 I C 0.190 176.315 176.117 0.013 0.000 0.991 132 I CA -0.420 60.889 61.300 0.015 0.000 1.227 132 I CB 1.556 39.566 38.000 0.017 0.000 1.366 132 I HN 0.614 nan 8.210 nan 0.000 0.466 133 E N 6.005 126.212 120.200 0.012 0.000 2.029 133 E HA 0.152 4.501 4.350 -0.000 0.000 0.276 133 E C 0.957 177.563 176.600 0.011 0.000 1.163 133 E CA -0.083 56.324 56.400 0.011 0.000 0.909 133 E CB 0.986 30.692 29.700 0.010 0.000 1.046 133 E HN 0.488 nan 8.360 nan 0.000 0.406 134 I N 2.249 122.825 120.570 0.011 0.000 2.202 134 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 134 I C 1.736 177.859 176.117 0.010 0.000 1.091 134 I CA 1.085 62.392 61.300 0.011 0.000 1.368 134 I CB 0.044 38.050 38.000 0.011 0.000 1.058 134 I HN 0.385 nan 8.210 nan 0.000 0.410 135 D N 0.626 121.031 120.400 0.009 0.000 2.144 135 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 135 D C 2.228 178.533 176.300 0.007 0.000 0.978 135 D CA 1.271 55.276 54.000 0.008 0.000 0.833 135 D CB -0.059 40.745 40.800 0.008 0.000 0.961 135 D HN 0.297 nan 8.370 nan 0.000 0.470 136 A N 0.298 123.122 122.820 0.007 0.000 1.908 136 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 136 A C 2.082 179.670 177.584 0.007 0.000 1.181 136 A CA 1.141 53.182 52.037 0.007 0.000 0.627 136 A CB -0.751 18.253 19.000 0.007 0.000 0.818 136 A HN 0.302 nan 8.150 nan 0.000 0.445 137 L N -0.251 120.977 121.223 0.009 0.000 2.027 137 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 137 L C 2.639 179.513 176.870 0.007 0.000 1.074 137 L CA 2.571 57.417 54.840 0.009 0.000 0.745 137 L CB -0.943 41.123 42.059 0.012 0.000 0.898 137 L HN 0.365 nan 8.230 nan 0.000 0.433 138 S N -0.733 114.972 115.700 0.008 0.000 2.359 138 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 138 S C 2.191 176.794 174.600 0.005 0.000 1.035 138 S CA 1.417 59.621 58.200 0.007 0.000 1.018 138 S CB -0.542 62.663 63.200 0.009 0.000 0.876 138 S HN 0.650 nan 8.310 nan 0.000 0.448 139 A N 1.281 124.103 122.820 0.005 0.000 1.917 139 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 139 A C 2.262 179.847 177.584 0.002 0.000 1.182 139 A CA 1.754 53.793 52.037 0.003 0.000 0.633 139 A CB -0.585 18.417 19.000 0.003 0.000 0.819 139 A HN 0.646 nan 8.150 nan 0.000 0.448 140 R N -0.932 119.569 120.500 0.001 0.000 2.161 140 R HA 0.197 4.537 4.340 -0.000 0.000 0.213 140 R C 1.875 178.172 176.300 -0.004 0.000 1.055 140 R CA 0.838 56.938 56.100 -0.001 0.000 0.996 140 R CB -0.224 30.076 30.300 0.000 0.000 0.901 140 R HN 0.499 nan 8.270 nan 0.000 0.456 141 L N -1.026 120.195 121.223 -0.004 0.000 2.209 141 L HA 0.155 4.495 4.340 -0.000 0.000 0.207 141 L C 1.274 178.139 176.870 -0.008 0.000 1.094 141 L CA 0.747 55.582 54.840 -0.008 0.000 0.790 141 L CB -0.176 41.879 42.059 -0.007 0.000 0.932 141 L HN 0.456 nan 8.230 nan 0.000 0.447 142 G N 0.494 109.292 108.800 -0.003 0.000 2.147 142 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 142 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 142 G C 0.122 175.021 174.900 -0.001 0.000 1.005 142 G CA 0.172 45.271 45.100 -0.002 0.000 0.713 142 G HN 0.513 nan 8.290 nan 0.000 0.515 143 C N -2.966 116.335 119.300 0.002 0.000 3.090 143 C HA 0.897 5.357 4.460 -0.000 0.000 0.305 143 C C -2.524 172.473 174.990 0.012 0.000 1.292 143 C CA -2.369 56.653 59.018 0.007 0.000 1.482 143 C CB 1.627 29.370 27.740 0.005 0.000 1.897 143 C HN 0.160 nan 8.230 nan 0.000 0.469 144 P HA 0.280 nan 4.420 nan 0.000 0.266 144 P C -0.753 176.558 177.300 0.019 0.000 1.195 144 P CA 0.152 63.264 63.100 0.021 0.000 0.768 144 P CB 0.418 32.136 31.700 0.031 0.000 0.838 145 V N 5.181 125.105 119.914 0.017 0.000 2.409 145 V HA 0.295 4.414 4.120 -0.000 0.000 0.290 145 V C -0.146 175.957 176.094 0.016 0.000 1.017 145 V CA -0.470 61.840 62.300 0.016 0.000 0.841 145 V CB 1.386 33.217 31.823 0.014 0.000 1.003 145 V HN 0.352 nan 8.190 nan 0.000 0.426 146 I N 7.502 128.082 120.570 0.017 0.000 2.355 146 I HA 0.423 4.593 4.170 -0.000 0.000 0.288 146 I C -2.363 173.762 176.117 0.012 0.000 0.999 146 I CA -2.935 58.374 61.300 0.015 0.000 1.163 146 I CB 1.883 39.894 38.000 0.017 0.000 1.316 146 I HN 0.365 nan 8.210 nan 0.000 0.454 147 P HA 0.218 nan 4.420 nan 0.000 0.282 147 P C -0.328 176.975 177.300 0.005 0.000 1.262 147 P CA -0.304 62.801 63.100 0.009 0.000 0.773 147 P CB 0.924 32.629 31.700 0.009 0.000 0.879 148 L N 4.271 125.497 121.223 0.004 0.000 2.399 148 L HA 0.152 4.492 4.340 -0.000 0.000 0.257 148 L C 0.311 177.180 176.870 -0.002 0.000 1.236 148 L CA -0.743 54.096 54.840 -0.002 0.000 1.144 148 L CB 0.153 42.210 42.059 -0.003 0.000 1.379 148 L HN 0.115 nan 8.230 nan 0.000 0.414 149 V N 1.747 121.660 119.914 -0.002 0.000 2.485 149 V HA -0.068 4.052 4.120 -0.000 0.000 0.287 149 V C 1.506 177.597 176.094 -0.006 0.000 1.022 149 V CA 0.641 62.940 62.300 -0.002 0.000 1.067 149 V CB 1.311 33.134 31.823 -0.000 0.000 0.967 149 V HN 0.874 nan 8.190 nan 0.000 0.479 150 S N 2.979 118.676 115.700 -0.005 0.000 2.371 150 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 150 S C 1.317 175.912 174.600 -0.008 0.000 1.029 150 S CA 0.976 59.171 58.200 -0.008 0.000 0.978 150 S CB -0.413 62.784 63.200 -0.005 0.000 0.833 150 S HN 0.793 nan 8.310 nan 0.000 0.466 151 T N 2.156 116.707 114.554 -0.005 0.000 2.822 151 T HA 0.100 4.449 4.350 -0.000 0.000 0.288 151 T C 0.416 175.112 174.700 -0.006 0.000 0.991 151 T CA 0.291 62.388 62.100 -0.004 0.000 1.176 151 T CB -0.568 68.299 68.868 -0.002 0.000 0.951 151 T HN 0.523 nan 8.240 nan 0.000 0.526 152 R N 3.012 123.508 120.500 -0.007 0.000 3.641 152 R HA -0.215 4.125 4.340 -0.000 0.000 0.286 152 R C 1.180 177.474 176.300 -0.010 0.000 1.153 152 R CA 0.738 56.834 56.100 -0.007 0.000 0.775 152 R CB -2.014 28.284 30.300 -0.004 0.000 1.215 152 R HN 1.320 nan 8.270 nan 0.000 0.474 153 G N -0.177 108.614 108.800 -0.015 0.000 2.203 153 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.263 153 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.263 153 G C 0.931 175.820 174.900 -0.019 0.000 1.012 153 G CA 0.916 46.003 45.100 -0.021 0.000 0.749 153 G HN 0.531 nan 8.290 nan 0.000 0.512 154 R N -0.207 120.286 120.500 -0.012 0.000 2.081 154 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 154 R C 3.046 179.341 176.300 -0.008 0.000 1.131 154 R CA 1.705 57.801 56.100 -0.007 0.000 0.960 154 R CB -0.544 29.755 30.300 -0.003 0.000 0.856 154 R HN 0.432 nan 8.270 nan 0.000 0.436 155 G N 1.053 109.846 108.800 -0.011 0.000 2.418 155 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 155 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 155 G C 1.444 176.332 174.900 -0.021 0.000 1.158 155 G CA 0.633 45.726 45.100 -0.012 0.000 0.771 155 G HN 0.166 nan 8.290 nan 0.000 0.545 156 I N 0.541 121.089 120.570 -0.037 0.000 2.226 156 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 156 I C 2.726 178.819 176.117 -0.041 0.000 1.100 156 I CA 1.016 62.279 61.300 -0.062 0.000 1.374 156 I CB -0.160 37.785 38.000 -0.092 0.000 1.057 156 I HN 0.142 nan 8.210 nan 0.000 0.413 157 E N 0.978 121.165 120.200 -0.021 0.000 2.077 157 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 157 E C 2.304 178.912 176.600 0.014 0.000 0.989 157 E CA 1.423 57.824 56.400 0.000 0.000 0.800 157 E CB -0.349 29.353 29.700 0.003 0.000 0.746 157 E HN 0.477 nan 8.360 nan 0.000 0.452 158 A N 1.179 124.005 122.820 0.010 0.000 1.933 158 A HA -0.150 4.169 4.320 -0.000 0.000 0.218 158 A C 2.238 179.837 177.584 0.025 0.000 1.175 158 A CA 1.208 53.256 52.037 0.018 0.000 0.628 158 A CB -0.541 18.467 19.000 0.013 0.000 0.814 158 A HN 0.238 nan 8.150 nan 0.000 0.444 159 L N -0.110 121.122 121.223 0.014 0.000 2.046 159 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 159 L C 2.198 179.100 176.870 0.052 0.000 1.077 159 L CA 2.171 57.024 54.840 0.021 0.000 0.747 159 L CB -0.507 41.547 42.059 -0.009 0.000 0.896 159 L HN 0.333 nan 8.230 nan 0.000 0.432 160 K N -0.980 119.453 120.400 0.057 0.000 2.097 160 K HA -0.178 4.141 4.320 -0.000 0.000 0.206 160 K C 1.999 178.666 176.600 0.112 0.000 1.049 160 K CA 1.400 57.757 56.287 0.116 0.000 0.933 160 K CB -0.478 32.093 32.500 0.120 0.000 0.717 160 K HN 0.226 nan 8.250 nan 0.000 0.442 161 L N 1.513 122.784 121.223 0.081 0.000 1.990 161 L HA -0.204 4.135 4.340 -0.000 0.000 0.213 161 L C 2.244 179.167 176.870 0.089 0.000 1.072 161 L CA 2.079 56.966 54.840 0.078 0.000 0.755 161 L CB -0.942 41.149 42.059 0.055 0.000 0.889 161 L HN 0.150 nan 8.230 nan 0.000 0.432 162 A N -0.379 122.487 122.820 0.076 0.000 1.908 162 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 162 A C 2.305 179.953 177.584 0.108 0.000 1.181 162 A CA 2.260 54.344 52.037 0.079 0.000 0.627 162 A CB -0.957 18.079 19.000 0.060 0.000 0.818 162 A HN 0.559 nan 8.150 nan 0.000 0.445 163 I N -0.135 120.497 120.570 0.102 0.000 2.163 163 I HA -0.247 3.922 4.170 -0.000 0.000 0.243 163 I C 1.583 177.787 176.117 0.145 0.000 1.085 163 I CA 1.582 62.926 61.300 0.072 0.000 1.347 163 I CB -0.463 37.568 38.000 0.052 0.000 1.044 163 I HN 0.219 nan 8.210 nan 0.000 0.408 164 D N 0.663 121.181 120.400 0.197 0.000 2.351 164 D HA -0.101 4.538 4.640 -0.000 0.000 0.216 164 D C 1.672 178.123 176.300 0.252 0.000 0.968 164 D CA 0.935 55.116 54.000 0.302 0.000 0.899 164 D CB -0.093 40.852 40.800 0.241 0.000 0.907 164 D HN 0.346 nan 8.370 nan 0.000 0.514 165 R N 0.170 120.781 120.500 0.184 0.000 2.546 165 R HA 0.085 4.425 4.340 -0.000 0.000 0.320 165 R C -0.146 176.207 176.300 0.089 0.000 1.021 165 R CA -0.486 55.678 56.100 0.108 0.000 1.088 165 R CB 0.169 30.514 30.300 0.075 0.000 1.278 165 R HN 0.200 nan 8.270 nan 0.000 0.557 166 Y N 1.808 122.107 120.300 -0.001 0.000 2.702 166 Y HA 0.076 4.626 4.550 -0.001 0.000 0.336 166 Y C 0.016 175.909 175.900 -0.012 0.000 1.235 166 Y CA -0.878 57.210 58.100 -0.019 0.000 1.492 166 Y CB 0.359 38.787 38.460 -0.054 0.000 1.308 166 Y HN -0.046 nan 8.280 nan 0.000 0.589 167 K N 1.942 122.325 120.400 -0.029 0.000 2.507 167 K HA 0.884 5.204 4.320 -0.000 0.000 0.284 167 K C -1.388 175.199 176.600 -0.021 0.000 1.038 167 K CA -0.924 55.302 56.287 -0.102 0.000 0.903 167 K CB 1.112 33.568 32.500 -0.074 0.000 1.531 167 K HN 0.836 nan 8.250 nan 0.000 0.430 168 A N 1.428 124.226 122.820 -0.037 0.000 2.445 168 A HA 0.181 4.501 4.320 -0.000 0.000 0.242 168 A C -0.304 177.276 177.584 -0.008 0.000 1.075 168 A CA -0.429 51.599 52.037 -0.015 0.000 0.777 168 A CB -0.408 18.577 19.000 -0.025 0.000 1.013 168 A HN 0.665 nan 8.150 nan 0.000 0.493 169 N N 1.516 120.213 118.700 -0.005 0.000 2.416 169 N HA 0.090 4.830 4.740 -0.000 0.000 0.246 169 N C -0.013 175.491 175.510 -0.009 0.000 1.260 169 N CA 0.217 53.263 53.050 -0.006 0.000 0.897 169 N CB 0.302 38.782 38.487 -0.012 0.000 1.110 169 N HN 0.687 nan 8.380 nan 0.000 0.439 170 E N 0.444 120.641 120.200 -0.006 0.000 2.366 170 E HA 0.024 4.374 4.350 -0.000 0.000 0.266 170 E C 0.300 176.897 176.600 -0.005 0.000 1.051 170 E CA -0.514 55.882 56.400 -0.006 0.000 0.884 170 E CB 0.443 30.141 29.700 -0.003 0.000 1.006 170 E HN 0.501 nan 8.360 nan 0.000 0.417 171 N N 1.629 120.327 118.700 -0.003 0.000 3.115 171 N HA -0.012 4.728 4.740 -0.000 0.000 0.305 171 N C 0.122 175.635 175.510 0.005 0.000 1.305 171 N CA -0.086 52.965 53.050 0.001 0.000 1.154 171 N CB -0.706 37.782 38.487 0.002 0.000 1.454 171 N HN 0.191 nan 8.380 nan 0.000 0.551 172 V N -2.278 117.638 119.914 0.004 0.000 3.139 172 V HA 0.123 4.243 4.120 -0.000 0.000 0.307 172 V C 0.703 176.804 176.094 0.012 0.000 1.095 172 V CA -0.962 61.342 62.300 0.006 0.000 1.160 172 V CB 0.172 31.996 31.823 0.002 0.000 1.003 172 V HN 0.345 nan 8.190 nan 0.000 0.489 173 E N 1.893 122.104 120.200 0.018 0.000 2.324 173 E HA 0.379 4.728 4.350 -0.000 0.000 0.271 173 E C -0.211 176.398 176.600 0.015 0.000 1.028 173 E CA 0.135 56.553 56.400 0.030 0.000 0.890 173 E CB 0.702 30.428 29.700 0.043 0.000 1.004 173 E HN 0.731 nan 8.360 nan 0.000 0.431 174 L N 3.207 124.434 121.223 0.007 0.000 2.806 174 L HA 0.375 4.715 4.340 -0.000 0.000 0.203 174 L C -0.133 176.704 176.870 -0.056 0.000 1.435 174 L CA -0.832 53.995 54.840 -0.022 0.000 2.687 174 L CB -0.108 41.936 42.059 -0.024 0.000 2.525 174 L HN 0.278 nan 8.230 nan 0.000 0.963 175 V N -0.056 119.779 119.914 -0.132 0.000 2.614 175 V HA -0.004 4.115 4.120 -0.000 0.000 0.291 175 V C -0.571 175.329 176.094 -0.322 0.000 1.049 175 V CA -0.051 62.057 62.300 -0.321 0.000 1.038 175 V CB 0.589 32.041 31.823 -0.618 0.000 0.980 175 V HN 0.369 nan 8.190 nan 0.000 0.481 176 H N 4.447 123.317 119.070 -0.333 0.000 2.680 176 H HA 0.417 4.973 4.556 -0.000 0.000 0.260 176 H C -0.692 174.537 175.328 -0.165 0.000 1.328 176 H CA -0.385 55.558 56.048 -0.176 0.000 1.269 176 H CB -0.189 29.526 29.762 -0.078 0.000 1.446 176 H HN 0.593 nan 8.280 nan 0.000 0.527 177 Y N 1.885 122.101 120.300 -0.140 0.000 2.336 177 Y HA 0.298 4.848 4.550 -0.000 0.000 0.331 177 Y C 1.044 176.876 175.900 -0.112 0.000 1.211 177 Y CA -0.436 57.618 58.100 -0.076 0.000 1.346 177 Y CB 0.735 39.151 38.460 -0.074 0.000 1.271 177 Y HN 0.625 nan 8.280 nan 0.000 0.538 178 A N 2.402 125.315 122.820 0.155 0.000 2.540 178 A HA -0.060 4.260 4.320 -0.000 0.000 0.239 178 A C 1.386 178.981 177.584 0.019 0.000 1.061 178 A CA -0.404 51.675 52.037 0.070 0.000 0.758 178 A CB 0.283 19.301 19.000 0.029 0.000 0.991 178 A HN 0.926 nan 8.150 nan 0.000 0.502 179 Q N 2.443 122.242 119.800 -0.001 0.000 2.135 179 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 179 Q C -0.957 175.027 176.000 -0.028 0.000 0.981 179 Q CA 2.804 58.596 55.803 -0.018 0.000 0.856 179 Q CB -0.998 27.735 28.738 -0.007 0.000 0.902 179 Q HN 0.667 nan 8.270 nan 0.000 0.425 180 P HA -0.132 nan 4.420 nan 0.000 0.217 180 P C 0.877 178.145 177.300 -0.055 0.000 1.150 180 P CA 1.102 64.176 63.100 -0.043 0.000 0.832 180 P CB -0.088 31.580 31.700 -0.052 0.000 0.787 181 L N -1.498 119.690 121.223 -0.058 0.000 2.017 181 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 181 L C 2.498 179.298 176.870 -0.117 0.000 1.073 181 L CA 1.430 56.217 54.840 -0.088 0.000 0.745 181 L CB -1.090 40.920 42.059 -0.082 0.000 0.894 181 L HN -0.047 nan 8.230 nan 0.000 0.432 182 L N -0.451 120.718 121.223 -0.090 0.000 2.046 182 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 182 L C 2.440 179.267 176.870 -0.072 0.000 1.077 182 L CA 1.005 55.791 54.840 -0.090 0.000 0.747 182 L CB -0.687 41.342 42.059 -0.050 0.000 0.896 182 L HN 0.348 nan 8.230 nan 0.000 0.432 183 N N -0.072 118.594 118.700 -0.056 0.000 2.043 183 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 183 N C 1.785 177.263 175.510 -0.053 0.000 1.037 183 N CA 1.258 54.280 53.050 -0.047 0.000 0.851 183 N CB -0.244 38.221 38.487 -0.038 0.000 1.027 183 N HN 0.305 nan 8.380 nan 0.000 0.422 184 E N 0.822 120.987 120.200 -0.059 0.000 2.072 184 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 184 E C 1.939 178.497 176.600 -0.069 0.000 0.985 184 E CA 0.826 57.191 56.400 -0.058 0.000 0.801 184 E CB -0.349 29.318 29.700 -0.055 0.000 0.750 184 E HN 0.340 nan 8.360 nan 0.000 0.452 185 A N 1.592 124.356 122.820 -0.093 0.000 1.902 185 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 185 A C 2.017 179.554 177.584 -0.077 0.000 1.181 185 A CA 2.038 54.011 52.037 -0.106 0.000 0.623 185 A CB -0.576 18.328 19.000 -0.160 0.000 0.818 185 A HN 0.209 nan 8.150 nan 0.000 0.443 186 D N -0.708 119.652 120.400 -0.067 0.000 2.117 186 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 186 D C 2.109 178.377 176.300 -0.052 0.000 0.982 186 D CA 1.546 55.515 54.000 -0.051 0.000 0.828 186 D CB -0.036 40.738 40.800 -0.043 0.000 0.967 186 D HN 0.325 nan 8.370 nan 0.000 0.464 187 S N -0.465 115.200 115.700 -0.058 0.000 2.382 187 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 187 S C 2.044 176.595 174.600 -0.082 0.000 1.027 187 S CA 0.630 58.788 58.200 -0.070 0.000 0.991 187 S CB -0.246 62.913 63.200 -0.069 0.000 0.823 187 S HN 0.318 nan 8.310 nan 0.000 0.469 188 L N 1.117 122.302 121.223 -0.062 0.000 2.027 188 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 188 L C 2.847 179.693 176.870 -0.039 0.000 1.074 188 L CA 1.148 55.961 54.840 -0.046 0.000 0.745 188 L CB -0.818 41.224 42.059 -0.028 0.000 0.898 188 L HN 0.312 nan 8.230 nan 0.000 0.433 189 A N 0.474 123.272 122.820 -0.037 0.000 1.917 189 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 189 A C 2.302 179.871 177.584 -0.025 0.000 1.182 189 A CA 1.996 54.019 52.037 -0.023 0.000 0.633 189 A CB -0.465 18.522 19.000 -0.022 0.000 0.819 189 A HN 0.373 nan 8.150 nan 0.000 0.448 190 K N -0.478 119.898 120.400 -0.041 0.000 2.152 190 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 190 K C 1.501 178.074 176.600 -0.045 0.000 1.048 190 K CA 1.647 57.908 56.287 -0.044 0.000 0.933 190 K CB -0.349 32.116 32.500 -0.058 0.000 0.721 190 K HN 0.602 nan 8.250 nan 0.000 0.447 191 V N -1.775 118.105 119.914 -0.056 0.000 3.542 191 V HA 0.203 4.323 4.120 -0.000 0.000 0.296 191 V C 0.664 176.757 176.094 -0.001 0.000 1.364 191 V CA -0.221 62.054 62.300 -0.042 0.000 1.118 191 V CB -0.583 31.185 31.823 -0.091 0.000 0.972 191 V HN 0.073 nan 8.190 nan 0.000 0.430 192 M N 1.115 120.717 119.600 0.004 0.000 2.202 192 M HA 0.383 4.862 4.480 -0.000 0.000 0.316 192 M C -2.162 174.149 176.300 0.019 0.000 1.138 192 M CA -1.450 53.864 55.300 0.022 0.000 1.151 192 M CB -0.125 32.491 32.600 0.027 0.000 1.422 192 M HN -0.062 nan 8.290 nan 0.000 0.471 193 P HA -0.061 nan 4.420 nan 0.000 0.258 193 P C 0.066 177.375 177.300 0.015 0.000 1.172 193 P CA 0.392 63.505 63.100 0.021 0.000 0.762 193 P CB 0.339 32.055 31.700 0.028 0.000 0.764 194 S N 2.141 117.846 115.700 0.008 0.000 2.447 194 S HA -0.169 4.300 4.470 -0.000 0.000 0.233 194 S C 1.340 175.941 174.600 0.002 0.000 1.006 194 S CA 1.195 59.397 58.200 0.003 0.000 0.957 194 S CB -0.601 62.599 63.200 0.000 0.000 0.773 194 S HN 0.547 nan 8.310 nan 0.000 0.507 195 D N 1.566 121.969 120.400 0.004 0.000 2.347 195 D HA 0.007 4.647 4.640 -0.000 0.000 0.215 195 D C 0.555 176.855 176.300 -0.000 0.000 0.976 195 D CA -0.025 53.976 54.000 0.001 0.000 0.884 195 D CB -0.505 40.296 40.800 0.002 0.000 0.915 195 D HN 0.448 nan 8.370 nan 0.000 0.526 196 I N 1.780 122.354 120.570 0.006 0.000 2.471 196 I HA 0.130 4.299 4.170 -0.000 0.000 0.286 196 I C -2.018 174.094 176.117 -0.007 0.000 1.079 196 I CA -1.943 59.359 61.300 0.003 0.000 1.398 196 I CB 0.548 38.560 38.000 0.021 0.000 1.403 196 I HN -0.308 nan 8.210 nan 0.000 0.530 197 P HA -0.108 nan 4.420 nan 0.000 0.265 197 P C 0.565 177.857 177.300 -0.014 0.000 1.187 197 P CA -0.163 62.924 63.100 -0.023 0.000 0.766 197 P CB 0.560 32.236 31.700 -0.039 0.000 0.820 198 L N 4.634 125.851 121.223 -0.011 0.000 2.042 198 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 198 L C 1.943 178.815 176.870 0.004 0.000 1.076 198 L CA 1.993 56.831 54.840 -0.004 0.000 0.749 198 L CB -0.913 41.142 42.059 -0.006 0.000 0.893 198 L HN 0.287 nan 8.230 nan 0.000 0.432 199 K N -0.820 119.578 120.400 -0.003 0.000 2.074 199 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 199 K C 2.068 178.689 176.600 0.034 0.000 1.048 199 K CA 2.110 58.401 56.287 0.008 0.000 0.926 199 K CB -0.189 32.300 32.500 -0.018 0.000 0.713 199 K HN 0.582 nan 8.250 nan 0.000 0.444 200 Q N -0.141 119.660 119.800 0.001 0.000 2.123 200 Q HA -0.063 4.277 4.340 -0.000 0.000 0.199 200 Q C 2.149 178.203 176.000 0.089 0.000 0.966 200 Q CA 0.821 56.631 55.803 0.013 0.000 0.845 200 Q CB 0.028 28.721 28.738 -0.076 0.000 0.907 200 Q HN 0.236 nan 8.270 nan 0.000 0.439 201 R N 0.511 121.040 120.500 0.047 0.000 2.081 201 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 201 R C 2.261 178.587 176.300 0.042 0.000 1.131 201 R CA 1.210 57.335 56.100 0.042 0.000 0.960 201 R CB -0.085 30.226 30.300 0.018 0.000 0.856 201 R HN 0.168 nan 8.270 nan 0.000 0.436 202 R N -0.809 119.717 120.500 0.043 0.000 2.092 202 R HA -0.179 4.161 4.340 -0.000 0.000 0.231 202 R C 1.959 178.276 176.300 0.028 0.000 1.119 202 R CA 1.530 57.641 56.100 0.018 0.000 0.970 202 R CB -0.325 29.984 30.300 0.015 0.000 0.864 202 R HN 0.334 nan 8.270 nan 0.000 0.440 203 W N 1.543 122.784 121.300 -0.099 0.000 2.355 203 W HA -0.143 4.516 4.660 -0.000 0.000 0.309 203 W C 1.621 178.072 176.519 -0.113 0.000 1.206 203 W CA 1.308 58.587 57.345 -0.110 0.000 1.284 203 W CB -0.324 29.075 29.460 -0.102 0.000 1.145 203 W HN -0.052 nan 8.180 nan 0.000 0.502 204 L N 0.429 121.725 121.223 0.122 0.000 2.042 204 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 204 L C 2.727 179.498 176.870 -0.166 0.000 1.076 204 L CA 1.616 56.422 54.840 -0.056 0.000 0.749 204 L CB -1.597 40.498 42.059 0.059 0.000 0.893 204 L HN 0.244 nan 8.230 nan 0.000 0.432 205 G N -0.011 108.721 108.800 -0.114 0.000 2.476 205 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 205 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 205 G C 1.622 176.401 174.900 -0.201 0.000 1.164 205 G CA 0.749 45.773 45.100 -0.126 0.000 0.768 205 G HN 0.238 nan 8.290 nan 0.000 0.560 206 L N -0.142 120.905 121.223 -0.294 0.000 2.093 206 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 206 L C 3.255 179.892 176.870 -0.388 0.000 1.085 206 L CA 0.905 55.519 54.840 -0.377 0.000 0.755 206 L CB -0.313 41.433 42.059 -0.521 0.000 0.904 206 L HN 0.237 nan 8.230 nan 0.000 0.435 207 Q N -0.576 118.905 119.800 -0.532 0.000 2.124 207 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 207 Q C 2.170 178.019 176.000 -0.251 0.000 0.977 207 Q CA 1.627 57.136 55.803 -0.490 0.000 0.850 207 Q CB -0.244 28.046 28.738 -0.748 0.000 0.901 207 Q HN 0.569 nan 8.270 nan 0.000 0.429 208 M N -0.021 119.461 119.600 -0.197 0.000 2.132 208 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 208 M C 2.208 178.459 176.300 -0.082 0.000 1.065 208 M CA 1.136 56.375 55.300 -0.101 0.000 1.122 208 M CB -0.273 32.286 32.600 -0.068 0.000 1.365 208 M HN 0.109 nan 8.290 nan 0.000 0.411 209 L N -0.282 120.878 121.223 -0.106 0.000 2.131 209 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 209 L C 2.369 179.202 176.870 -0.061 0.000 1.092 209 L CA 1.203 55.995 54.840 -0.080 0.000 0.759 209 L CB -0.659 41.339 42.059 -0.102 0.000 0.903 209 L HN 0.376 nan 8.230 nan 0.000 0.435 210 E N 0.148 120.298 120.200 -0.083 0.000 2.338 210 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 210 E C 1.304 177.894 176.600 -0.017 0.000 1.007 210 E CA 0.640 57.015 56.400 -0.042 0.000 0.849 210 E CB 0.109 29.774 29.700 -0.058 0.000 0.774 210 E HN 0.515 nan 8.360 nan 0.000 0.506 211 G N 1.699 110.483 108.800 -0.026 0.000 2.148 211 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.203 211 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.203 211 G C -0.213 174.690 174.900 0.006 0.000 0.993 211 G CA 0.104 45.201 45.100 -0.004 0.000 0.661 211 G HN 0.366 nan 8.290 nan 0.000 0.518 212 D N 1.155 121.549 120.400 -0.012 0.000 2.358 212 D HA 0.233 4.873 4.640 -0.000 0.000 0.258 212 D C 1.837 178.169 176.300 0.054 0.000 1.223 212 D CA -0.509 53.502 54.000 0.020 0.000 0.886 212 D CB 0.286 41.069 40.800 -0.029 0.000 1.120 212 D HN 0.060 nan 8.370 nan 0.000 0.482 213 I N 4.429 125.054 120.570 0.091 0.000 2.286 213 I HA -0.235 3.934 4.170 -0.000 0.000 0.245 213 I C 1.907 178.134 176.117 0.183 0.000 1.104 213 I CA 0.693 62.058 61.300 0.108 0.000 1.397 213 I CB -1.329 36.727 38.000 0.093 0.000 1.072 213 I HN 0.521 nan 8.210 nan 0.000 0.417 214 Y N 2.392 122.740 120.300 0.081 0.000 2.224 214 Y HA -0.199 4.351 4.550 -0.000 0.000 0.289 214 Y C 2.807 178.843 175.900 0.228 0.000 1.146 214 Y CA 1.261 59.445 58.100 0.141 0.000 1.182 214 Y CB -0.494 38.063 38.460 0.162 0.000 0.983 214 Y HN 0.081 nan 8.280 nan 0.000 0.524 215 S N 0.208 115.996 115.700 0.147 0.000 2.419 215 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 215 S C 1.956 176.615 174.600 0.098 0.000 1.019 215 S CA 1.181 59.426 58.200 0.075 0.000 0.982 215 S CB -0.260 62.916 63.200 -0.040 0.000 0.789 215 S HN 0.484 nan 8.310 nan 0.000 0.490 216 R N 1.271 121.817 120.500 0.076 0.000 2.096 216 R HA -0.012 4.327 4.340 -0.000 0.000 0.235 216 R C 2.592 178.921 176.300 0.048 0.000 1.127 216 R CA 1.181 57.315 56.100 0.056 0.000 0.968 216 R CB -0.527 29.801 30.300 0.047 0.000 0.861 216 R HN 0.420 nan 8.270 nan 0.000 0.440 217 A N 0.478 123.314 122.820 0.028 0.000 1.978 217 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 217 A C 1.613 179.107 177.584 -0.150 0.000 1.170 217 A CA 1.267 53.260 52.037 -0.074 0.000 0.636 217 A CB -0.584 18.331 19.000 -0.141 0.000 0.810 217 A HN 0.346 nan 8.150 nan 0.000 0.448 218 Y N -0.874 119.362 120.300 -0.107 0.000 2.516 218 Y HA 0.181 4.731 4.550 -0.000 0.000 0.291 218 Y C 2.500 178.379 175.900 -0.034 0.000 1.131 218 Y CA 0.627 58.681 58.100 -0.075 0.000 1.281 218 Y CB -0.059 38.349 38.460 -0.088 0.000 1.013 218 Y HN 0.319 nan 8.280 nan 0.000 0.554 219 A N -0.336 122.554 122.820 0.116 0.000 2.275 219 A HA 0.430 4.750 4.320 -0.000 0.000 0.212 219 A C 1.990 179.606 177.584 0.054 0.000 1.201 219 A CA 0.733 52.817 52.037 0.079 0.000 0.843 219 A CB -1.041 17.995 19.000 0.061 0.000 0.873 219 A HN 0.491 nan 8.150 nan 0.000 0.492 220 G N 0.323 109.145 108.800 0.037 0.000 2.651 220 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.315 220 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.315 220 G C 0.830 175.753 174.900 0.040 0.000 1.258 220 G CA 0.527 45.643 45.100 0.028 0.000 1.002 220 G HN 0.353 nan 8.290 nan 0.000 0.551 221 E N 1.101 121.334 120.200 0.054 0.000 2.268 221 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 221 E C 2.918 179.615 176.600 0.162 0.000 0.995 221 E CA 1.315 57.767 56.400 0.086 0.000 0.836 221 E CB -0.481 29.280 29.700 0.102 0.000 0.763 221 E HN 0.759 nan 8.360 nan 0.000 0.491 222 A N 1.641 124.543 122.820 0.138 0.000 1.986 222 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 222 A C 2.387 180.054 177.584 0.137 0.000 1.171 222 A CA 2.016 54.150 52.037 0.161 0.000 0.640 222 A CB -0.632 18.409 19.000 0.067 0.000 0.811 222 A HN 0.321 nan 8.150 nan 0.000 0.451 223 S N -0.885 114.855 115.700 0.068 0.000 2.419 223 S HA -0.207 4.263 4.470 -0.000 0.000 0.233 223 S C 1.836 176.428 174.600 -0.012 0.000 1.016 223 S CA 1.439 59.655 58.200 0.027 0.000 0.974 223 S CB -0.437 62.774 63.200 0.018 0.000 0.786 223 S HN 0.589 nan 8.310 nan 0.000 0.492 224 Q N -0.047 119.715 119.800 -0.063 0.000 2.436 224 Q HA -0.002 4.338 4.340 -0.000 0.000 0.209 224 Q C 0.964 176.749 176.000 -0.358 0.000 0.965 224 Q CA 0.867 56.538 55.803 -0.220 0.000 0.910 224 Q CB -0.230 28.323 28.738 -0.308 0.000 0.980 224 Q HN 0.798 nan 8.270 nan 0.000 0.491 225 H N -1.221 117.844 119.070 -0.009 0.000 2.652 225 H HA 0.064 4.620 4.556 -0.000 0.000 0.274 225 H C 1.662 176.980 175.328 -0.015 0.000 1.021 225 H CA -0.146 55.895 56.048 -0.012 0.000 1.187 225 H CB 0.643 30.397 29.762 -0.013 0.000 1.505 225 H HN 0.092 nan 8.280 nan 0.000 0.530 226 L N 1.417 122.674 121.223 0.057 0.000 2.056 226 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 226 L C 1.503 178.380 176.870 0.012 0.000 1.078 226 L CA 1.675 56.532 54.840 0.028 0.000 0.749 226 L CB -0.219 41.847 42.059 0.012 0.000 0.901 226 L HN -0.065 nan 8.230 nan 0.000 0.433 227 D N 0.089 120.489 120.400 0.001 0.000 2.117 227 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 227 D C 2.216 178.518 176.300 0.004 0.000 0.987 227 D CA 1.570 55.568 54.000 -0.003 0.000 0.829 227 D CB -0.252 40.541 40.800 -0.012 0.000 0.961 227 D HN 0.497 nan 8.370 nan 0.000 0.460 228 A N 0.846 123.673 122.820 0.012 0.000 1.930 228 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 228 A C 2.292 179.886 177.584 0.018 0.000 1.175 228 A CA 2.094 54.143 52.037 0.020 0.000 0.627 228 A CB -0.694 18.330 19.000 0.040 0.000 0.815 228 A HN 0.231 nan 8.150 nan 0.000 0.443 229 A N -0.205 122.629 122.820 0.022 0.000 1.877 229 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 229 A C 2.152 179.733 177.584 -0.005 0.000 1.186 229 A CA 1.500 53.541 52.037 0.006 0.000 0.620 229 A CB -0.632 18.371 19.000 0.004 0.000 0.822 229 A HN 0.460 nan 8.150 nan 0.000 0.443 230 L N -0.754 120.467 121.223 -0.004 0.000 2.131 230 L HA -0.189 4.150 4.340 -0.000 0.000 0.210 230 L C 3.068 179.936 176.870 -0.004 0.000 1.092 230 L CA 0.923 55.759 54.840 -0.006 0.000 0.759 230 L CB -0.487 41.570 42.059 -0.003 0.000 0.903 230 L HN 0.451 nan 8.230 nan 0.000 0.435 231 A N 0.161 122.980 122.820 -0.001 0.000 1.877 231 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 231 A C 2.393 179.975 177.584 -0.003 0.000 1.186 231 A CA 1.471 53.508 52.037 -0.000 0.000 0.620 231 A CB -0.460 18.540 19.000 0.001 0.000 0.822 231 A HN 0.302 nan 8.150 nan 0.000 0.443 232 R N -0.640 119.858 120.500 -0.005 0.000 2.083 232 R HA -0.114 4.225 4.340 -0.000 0.000 0.237 232 R C 2.121 178.412 176.300 -0.016 0.000 1.137 232 R CA 1.653 57.748 56.100 -0.009 0.000 0.951 232 R CB -0.649 29.645 30.300 -0.010 0.000 0.851 232 R HN 0.512 nan 8.270 nan 0.000 0.434 233 L N 0.159 121.371 121.223 -0.019 0.000 2.083 233 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 233 L C 2.595 179.450 176.870 -0.024 0.000 1.083 233 L CA 1.368 56.190 54.840 -0.030 0.000 0.752 233 L CB -0.306 41.734 42.059 -0.032 0.000 0.899 233 L HN 0.155 nan 8.230 nan 0.000 0.433 234 R N -0.319 120.176 120.500 -0.009 0.000 2.120 234 R HA -0.175 4.164 4.340 -0.000 0.000 0.234 234 R C 2.037 178.336 176.300 -0.001 0.000 1.123 234 R CA 1.543 57.644 56.100 0.001 0.000 0.975 234 R CB -0.384 29.921 30.300 0.007 0.000 0.866 234 R HN 0.350 nan 8.270 nan 0.000 0.446 235 N N 0.993 119.690 118.700 -0.005 0.000 2.188 235 N HA -0.157 4.582 4.740 -0.000 0.000 0.184 235 N C 1.228 176.732 175.510 -0.010 0.000 1.018 235 N CA 1.357 54.404 53.050 -0.005 0.000 0.858 235 N CB 0.188 38.672 38.487 -0.005 0.000 0.989 235 N HN 0.205 nan 8.380 nan 0.000 0.426 236 E N -0.784 119.404 120.200 -0.021 0.000 2.158 236 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 236 E C 0.406 176.978 176.600 -0.046 0.000 0.982 236 E CA 0.896 57.277 56.400 -0.032 0.000 0.823 236 E CB 0.076 29.750 29.700 -0.044 0.000 0.766 236 E HN 0.550 nan 8.360 nan 0.000 0.468 237 M N -1.254 118.314 119.600 -0.052 0.000 2.622 237 M HA 0.428 4.908 4.480 -0.000 0.000 0.276 237 M C -1.733 174.576 176.300 0.015 0.000 1.265 237 M CA -1.046 54.215 55.300 -0.064 0.000 0.850 237 M CB 2.006 34.454 32.600 -0.254 0.000 1.720 237 M HN -0.392 nan 8.290 nan 0.000 0.465 238 D N 2.342 122.802 120.400 0.100 0.000 2.383 238 D HA 0.137 4.777 4.640 -0.000 0.000 0.252 238 D C -0.436 176.000 176.300 0.226 0.000 1.166 238 D CA 1.113 55.198 54.000 0.143 0.000 0.879 238 D CB 0.640 41.526 40.800 0.143 0.000 1.164 238 D HN 0.759 nan 8.370 nan 0.000 0.462 239 D N 2.789 123.275 120.400 0.144 0.000 3.038 239 D HA -0.150 4.490 4.640 -0.000 0.000 0.229 239 D C -1.600 174.853 176.300 0.255 0.000 1.182 239 D CA -0.338 53.751 54.000 0.149 0.000 0.852 239 D CB 0.028 40.887 40.800 0.099 0.000 0.932 239 D HN 0.202 nan 8.370 nan 0.000 0.406 240 P HA -0.144 nan 4.420 nan 0.000 0.216 240 P C 1.307 178.699 177.300 0.152 0.000 1.150 240 P CA 2.053 65.234 63.100 0.136 0.000 0.837 240 P CB 0.010 31.726 31.700 0.025 0.000 0.786 241 A N -0.557 122.325 122.820 0.103 0.000 1.933 241 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 241 A C 2.114 179.764 177.584 0.111 0.000 1.175 241 A CA 1.337 53.422 52.037 0.080 0.000 0.628 241 A CB -1.562 17.469 19.000 0.052 0.000 0.814 241 A HN 0.157 nan 8.150 nan 0.000 0.444 242 L N -0.690 120.600 121.223 0.112 0.000 2.156 242 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 242 L C 2.178 179.096 176.870 0.079 0.000 1.095 242 L CA 1.785 56.673 54.840 0.080 0.000 0.770 242 L CB -0.944 41.127 42.059 0.019 0.000 0.914 242 L HN 0.516 nan 8.230 nan 0.000 0.439 243 H N -0.662 118.462 119.070 0.090 0.000 2.387 243 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 243 H C 2.310 177.734 175.328 0.161 0.000 1.090 243 H CA 2.005 58.119 56.048 0.110 0.000 1.332 243 H CB 0.137 29.953 29.762 0.090 0.000 1.386 243 H HN 0.373 nan 8.280 nan 0.000 0.516 244 I N 0.677 121.414 120.570 0.277 0.000 2.127 244 I HA -0.264 3.906 4.170 -0.000 0.000 0.241 244 I C 2.911 179.203 176.117 0.292 0.000 1.075 244 I CA 1.114 62.591 61.300 0.294 0.000 1.334 244 I CB -0.356 37.715 38.000 0.118 0.000 1.040 244 I HN 0.158 nan 8.210 nan 0.000 0.405 245 A N 0.310 123.268 122.820 0.231 0.000 1.902 245 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 245 A C 1.983 179.754 177.584 0.311 0.000 1.181 245 A CA 2.099 54.301 52.037 0.275 0.000 0.623 245 A CB -0.605 18.577 19.000 0.304 0.000 0.818 245 A HN 0.358 nan 8.150 nan 0.000 0.443 246 D N -0.055 120.488 120.400 0.239 0.000 2.117 246 D HA -0.025 4.615 4.640 -0.000 0.000 0.198 246 D C 2.271 178.665 176.300 0.156 0.000 0.982 246 D CA 1.403 55.524 54.000 0.201 0.000 0.828 246 D CB -0.420 40.418 40.800 0.064 0.000 0.967 246 D HN 0.399 nan 8.370 nan 0.000 0.464 247 A N 1.123 124.011 122.820 0.114 0.000 1.908 247 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 247 A C 2.196 179.730 177.584 -0.083 0.000 1.181 247 A CA 1.550 53.580 52.037 -0.010 0.000 0.627 247 A CB -0.471 18.451 19.000 -0.129 0.000 0.818 247 A HN 0.153 nan 8.150 nan 0.000 0.445 248 R N -1.940 118.520 120.500 -0.067 0.000 2.073 248 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 248 R C 2.076 178.321 176.300 -0.091 0.000 1.134 248 R CA 1.840 57.849 56.100 -0.152 0.000 0.952 248 R CB -0.558 29.616 30.300 -0.209 0.000 0.850 248 R HN 0.639 nan 8.270 nan 0.000 0.433 249 Y N 1.340 121.723 120.300 0.139 0.000 2.224 249 Y HA -0.176 4.374 4.550 -0.000 0.000 0.289 249 Y C 2.622 178.560 175.900 0.063 0.000 1.146 249 Y CA 1.045 59.219 58.100 0.124 0.000 1.182 249 Y CB -0.253 38.276 38.460 0.116 0.000 0.983 249 Y HN 0.062 nan 8.280 nan 0.000 0.524 250 Q N -1.020 118.880 119.800 0.166 0.000 2.084 250 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 250 Q C 2.628 178.659 176.000 0.052 0.000 0.978 250 Q CA 1.560 57.418 55.803 0.092 0.000 0.844 250 Q CB -1.273 27.502 28.738 0.061 0.000 0.898 250 Q HN 0.593 nan 8.270 nan 0.000 0.426 251 C N 0.880 120.189 119.300 0.016 0.000 2.413 251 C HA -0.136 4.323 4.460 -0.000 0.000 0.276 251 C C 2.737 177.735 174.990 0.013 0.000 1.236 251 C CA 0.552 59.563 59.018 -0.012 0.000 1.735 251 C CB -1.071 26.629 27.740 -0.068 0.000 2.031 251 C HN 0.464 nan 8.230 nan 0.000 0.474 252 I N 1.555 122.147 120.570 0.037 0.000 2.252 252 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 252 I C 2.926 179.091 176.117 0.081 0.000 1.102 252 I CA 1.510 62.849 61.300 0.064 0.000 1.385 252 I CB -0.720 37.346 38.000 0.110 0.000 1.064 252 I HN 0.417 nan 8.210 nan 0.000 0.414 253 A N 1.011 123.890 122.820 0.100 0.000 1.908 253 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 253 A C 2.559 180.172 177.584 0.048 0.000 1.181 253 A CA 2.049 54.134 52.037 0.080 0.000 0.627 253 A CB -0.830 18.221 19.000 0.084 0.000 0.818 253 A HN 0.441 nan 8.150 nan 0.000 0.445 254 A N -0.146 122.696 122.820 0.037 0.000 1.898 254 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 254 A C 2.124 179.718 177.584 0.018 0.000 1.181 254 A CA 1.436 53.485 52.037 0.020 0.000 0.620 254 A CB -0.584 18.421 19.000 0.009 0.000 0.819 254 A HN 0.503 nan 8.150 nan 0.000 0.442 255 I N -0.559 120.023 120.570 0.020 0.000 2.127 255 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 255 I C 2.456 178.587 176.117 0.024 0.000 1.075 255 I CA 1.336 62.646 61.300 0.018 0.000 1.334 255 I CB -0.525 37.485 38.000 0.016 0.000 1.040 255 I HN 0.364 nan 8.210 nan 0.000 0.405 256 C N 0.545 119.866 119.300 0.034 0.000 2.435 256 C HA -0.135 4.325 4.460 -0.000 0.000 0.279 256 C C 2.366 177.373 174.990 0.028 0.000 1.321 256 C CA 0.512 59.551 59.018 0.035 0.000 1.752 256 C CB -1.103 26.666 27.740 0.049 0.000 1.959 256 C HN 0.512 nan 8.230 nan 0.000 0.500 257 D N 0.602 121.017 120.400 0.025 0.000 2.182 257 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 257 D C 2.123 178.432 176.300 0.015 0.000 0.986 257 D CA 1.093 55.104 54.000 0.019 0.000 0.847 257 D CB -0.184 40.626 40.800 0.017 0.000 0.942 257 D HN 0.307 nan 8.370 nan 0.000 0.467 258 V N -0.117 119.805 119.914 0.014 0.000 2.379 258 V HA -0.091 4.029 4.120 -0.000 0.000 0.243 258 V C 2.443 178.544 176.094 0.012 0.000 1.035 258 V CA 0.699 63.005 62.300 0.011 0.000 1.035 258 V CB -0.018 31.810 31.823 0.009 0.000 0.673 258 V HN 0.031 nan 8.190 nan 0.000 0.457 259 V N -0.824 119.099 119.914 0.015 0.000 2.649 259 V HA 0.032 4.152 4.120 -0.000 0.000 0.248 259 V C 1.195 177.299 176.094 0.017 0.000 1.054 259 V CA 1.288 63.597 62.300 0.015 0.000 1.073 259 V CB 0.399 32.232 31.823 0.017 0.000 0.699 259 V HN 0.431 nan 8.190 nan 0.000 0.463 260 S N 0.927 116.638 115.700 0.019 0.000 2.433 260 S HA 0.430 4.899 4.470 -0.000 0.000 0.310 260 S C -0.406 174.204 174.600 0.016 0.000 1.097 260 S CA -0.629 57.583 58.200 0.019 0.000 1.103 260 S CB 0.093 63.308 63.200 0.024 0.000 0.992 260 S HN 0.552 nan 8.310 nan 0.000 0.469 261 N N 1.982 120.690 118.700 0.014 0.000 2.312 261 N HA 0.344 5.083 4.740 -0.000 0.000 0.296 261 N C -1.037 174.479 175.510 0.011 0.000 1.193 261 N CA -0.827 52.230 53.050 0.011 0.000 0.773 261 N CB 1.742 40.235 38.487 0.010 0.000 1.435 261 N HN 0.437 nan 8.380 nan 0.000 0.484 262 T N 1.401 115.960 114.554 0.009 0.000 2.916 262 T HA 0.016 4.366 4.350 -0.000 0.000 0.303 262 T C 1.460 176.164 174.700 0.007 0.000 1.025 262 T CA -0.123 61.982 62.100 0.008 0.000 1.142 262 T CB 0.707 69.579 68.868 0.007 0.000 0.947 262 T HN 0.317 nan 8.240 nan 0.000 0.544 263 L N 3.502 124.730 121.223 0.007 0.000 2.179 263 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 263 L C 1.536 178.410 176.870 0.006 0.000 1.096 263 L CA 1.290 56.134 54.840 0.007 0.000 0.779 263 L CB -0.880 41.183 42.059 0.007 0.000 0.922 263 L HN 0.755 nan 8.230 nan 0.000 0.443 264 T N 0.000 114.557 114.554 0.005 0.000 3.816 264 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 264 T CA 0.000 62.103 62.100 0.004 0.000 1.349 264 T CB 0.000 68.870 68.868 0.004 0.000 0.612 264 T HN 0.000 nan 8.240 nan 0.000 0.658