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 3efd_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNLS YSSMHWVRQA PGKGLEWVAY DATA SEQUENCE ISPSYGYTSY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARSW DATA SEQUENCE EAYWRWSAMD YWGQGTLVTV SSASTKXXXX XXVFPLAPSX XXXSGGTAAL DATA SEQUENCE GcLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS DATA SEQUENCE LGTQTYIcNV NHKPSNTKVD KKVEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.004 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.708 29.700 0.014 0.000 0.812 2 V N 6.101 126.017 119.914 0.003 0.000 2.326 2 V HA 0.259 4.372 4.120 -0.012 0.000 0.249 2 V C 0.411 176.488 176.094 -0.029 0.000 1.114 2 V CA 0.197 62.473 62.300 -0.040 0.000 1.028 2 V CB -0.232 31.489 31.823 -0.171 0.000 1.170 2 V HN 0.598 nan 8.190 nan 0.000 0.494 3 Q N 4.712 124.525 119.800 0.022 0.000 2.458 3 Q HA 0.833 5.166 4.340 -0.012 0.000 0.282 3 Q C -1.587 174.464 176.000 0.084 0.000 1.106 3 Q CA -1.114 54.733 55.803 0.074 0.000 0.814 3 Q CB 2.805 31.581 28.738 0.062 0.000 1.425 3 Q HN 0.516 nan 8.270 nan 0.000 0.437 4 L N 1.823 123.117 121.223 0.118 0.000 2.372 4 L HA 0.574 4.907 4.340 -0.012 0.000 0.274 4 L C -1.210 175.706 176.870 0.076 0.000 0.988 4 L CA -0.983 53.911 54.840 0.091 0.000 0.833 4 L CB 2.187 44.318 42.059 0.120 0.000 1.236 4 L HN 0.504 nan 8.230 nan 0.000 0.410 5 V N 2.391 122.325 119.914 0.033 0.000 2.495 5 V HA 0.494 4.607 4.120 -0.012 0.000 0.298 5 V C -0.399 175.718 176.094 0.037 0.000 1.031 5 V CA -0.754 61.572 62.300 0.044 0.000 0.871 5 V CB 1.858 33.700 31.823 0.033 0.000 0.988 5 V HN 0.735 nan 8.190 nan 0.000 0.432 6 E N 2.790 123.036 120.200 0.077 0.000 2.222 6 E HA 0.844 5.187 4.350 -0.012 0.000 0.267 6 E C -1.094 175.582 176.600 0.127 0.000 0.884 6 E CA -0.705 55.772 56.400 0.128 0.000 0.764 6 E CB 2.500 32.309 29.700 0.182 0.000 1.169 6 E HN 0.492 nan 8.360 nan 0.000 0.413 7 S N -0.335 115.446 115.700 0.135 0.000 2.752 7 S HA 0.722 5.185 4.470 -0.012 0.000 0.284 7 S C 0.272 174.908 174.600 0.060 0.000 1.189 7 S CA -0.146 58.104 58.200 0.083 0.000 0.835 7 S CB 1.634 64.867 63.200 0.056 0.000 1.192 7 S HN 0.993 nan 8.310 nan 0.000 0.506 8 G N -0.048 108.765 108.800 0.021 0.000 2.179 8 G HA2 -0.095 3.858 3.960 -0.012 0.000 0.220 8 G HA3 -0.095 3.858 3.960 -0.012 0.000 0.220 8 G C 0.392 175.260 174.900 -0.053 0.000 0.990 8 G CA -0.092 45.000 45.100 -0.015 0.000 0.646 8 G HN 1.167 nan 8.290 nan 0.000 0.517 9 G N 0.082 108.859 108.800 -0.039 0.000 2.406 9 G HA2 0.689 4.642 3.960 -0.012 0.000 0.251 9 G HA3 0.689 4.642 3.960 -0.012 0.000 0.251 9 G C 0.545 175.426 174.900 -0.030 0.000 1.271 9 G CA 0.795 45.863 45.100 -0.053 0.000 0.859 9 G HN 1.475 nan 8.290 nan 0.000 0.540 10 G N 0.221 109.002 108.800 -0.032 0.000 2.578 10 G HA2 0.470 4.423 3.960 -0.012 0.000 0.302 10 G HA3 0.470 4.423 3.960 -0.012 0.000 0.302 10 G C -1.473 173.434 174.900 0.013 0.000 1.243 10 G CA -0.847 44.249 45.100 -0.007 0.000 0.843 10 G HN 0.815 nan 8.290 nan 0.000 0.486 11 L N 0.632 121.876 121.223 0.035 0.000 2.295 11 L HA 0.842 5.175 4.340 -0.012 0.000 0.285 11 L C -0.898 176.003 176.870 0.051 0.000 1.035 11 L CA -0.968 53.918 54.840 0.077 0.000 0.806 11 L CB 1.509 43.645 42.059 0.128 0.000 1.214 11 L HN 0.452 nan 8.230 nan 0.000 0.426 12 V N 4.449 124.393 119.914 0.050 0.000 2.888 12 V HA 0.358 4.471 4.120 -0.012 0.000 0.309 12 V C -0.670 175.440 176.094 0.027 0.000 1.114 12 V CA -0.719 61.593 62.300 0.021 0.000 0.940 12 V CB 2.405 34.219 31.823 -0.014 0.000 1.021 12 V HN 0.767 nan 8.190 nan 0.000 0.426 13 Q N 4.833 124.640 119.800 0.012 0.000 2.474 13 Q HA 0.275 4.608 4.340 -0.012 0.000 0.256 13 Q C -2.383 173.618 176.000 0.003 0.000 1.048 13 Q CA -1.494 54.310 55.803 0.002 0.000 0.922 13 Q CB 0.003 28.736 28.738 -0.009 0.000 1.288 13 Q HN 0.504 nan 8.270 nan 0.000 0.484 14 P HA -0.009 nan 4.420 nan 0.000 0.267 14 P C 0.625 177.926 177.300 0.001 0.000 1.200 14 P CA 1.095 64.198 63.100 0.005 0.000 0.772 14 P CB 0.317 32.016 31.700 -0.002 0.000 0.855 15 G N 1.079 109.883 108.800 0.006 0.000 2.212 15 G HA2 -0.203 3.750 3.960 -0.012 0.000 0.266 15 G HA3 -0.203 3.750 3.960 -0.012 0.000 0.266 15 G C 0.709 175.606 174.900 -0.006 0.000 0.978 15 G CA 0.100 45.200 45.100 0.001 0.000 0.632 15 G HN 0.891 nan 8.290 nan 0.000 0.537 16 G N -0.601 108.194 108.800 -0.009 0.000 2.553 16 G HA2 0.584 4.537 3.960 -0.012 0.000 0.278 16 G HA3 0.584 4.537 3.960 -0.012 0.000 0.278 16 G C 0.004 174.882 174.900 -0.036 0.000 1.349 16 G CA 0.707 45.794 45.100 -0.021 0.000 1.037 16 G HN 0.975 nan 8.290 nan 0.000 0.508 17 S N -1.239 114.428 115.700 -0.055 0.000 2.542 17 S HA 0.525 4.988 4.470 -0.012 0.000 0.293 17 S C 0.054 174.586 174.600 -0.112 0.000 1.089 17 S CA -0.472 57.675 58.200 -0.088 0.000 0.961 17 S CB 1.981 65.131 63.200 -0.082 0.000 1.062 17 S HN 0.408 nan 8.310 nan 0.000 0.483 18 L N 1.454 122.574 121.223 -0.171 0.000 2.862 18 L HA 0.589 4.922 4.340 -0.012 0.000 0.169 18 L C -0.061 176.692 176.870 -0.195 0.000 1.164 18 L CA 0.859 55.589 54.840 -0.183 0.000 0.858 18 L CB -0.259 41.663 42.059 -0.228 0.000 1.329 18 L HN 0.742 nan 8.230 nan 0.000 0.514 19 R N 1.243 121.579 120.500 -0.274 0.000 2.011 19 R HA -0.063 4.270 4.340 -0.012 0.000 0.379 19 R C -1.515 174.677 176.300 -0.180 0.000 1.107 19 R CA 0.315 56.281 56.100 -0.223 0.000 0.754 19 R CB -1.794 28.424 30.300 -0.138 0.000 2.460 19 R HN 0.319 nan 8.270 nan 0.000 0.482 20 L N 2.358 123.417 121.223 -0.273 0.000 2.387 20 L HA 0.639 4.972 4.340 -0.012 0.000 0.266 20 L C 1.018 177.935 176.870 0.078 0.000 1.059 20 L CA -0.623 54.106 54.840 -0.184 0.000 0.801 20 L CB 1.844 43.604 42.059 -0.497 0.000 1.223 20 L HN 0.752 nan 8.230 nan 0.000 0.456 21 S N -0.751 115.065 115.700 0.192 0.000 2.569 21 S HA 0.526 4.989 4.470 -0.012 0.000 0.280 21 S C -1.113 173.608 174.600 0.200 0.000 1.111 21 S CA -0.818 57.483 58.200 0.169 0.000 0.887 21 S CB 1.861 65.101 63.200 0.067 0.000 1.095 21 S HN 0.652 nan 8.310 nan 0.000 0.476 22 c N 2.625 121.230 118.600 0.009 0.000 2.455 22 c HA 0.784 5.347 4.570 -0.012 0.000 0.321 22 c C 0.479 174.472 174.090 -0.161 0.000 1.102 22 c CA -0.203 56.071 56.329 -0.093 0.000 1.413 22 c CB -0.909 41.412 42.510 -0.315 0.000 1.952 22 c HN 1.147 nan 8.230 nan 0.000 0.428 23 A N 4.488 127.242 122.820 -0.111 0.000 2.451 23 A HA 0.639 4.952 4.320 -0.012 0.000 0.266 23 A C 0.460 177.954 177.584 -0.149 0.000 1.119 23 A CA 0.332 52.291 52.037 -0.128 0.000 0.786 23 A CB 0.218 19.172 19.000 -0.078 0.000 1.061 23 A HN 1.536 nan 8.150 nan 0.000 0.503 24 A N 2.897 125.578 122.820 -0.233 0.000 2.312 24 A HA 0.800 5.113 4.320 -0.012 0.000 0.326 24 A C 0.333 177.661 177.584 -0.426 0.000 1.172 24 A CA 0.154 51.970 52.037 -0.368 0.000 0.821 24 A CB 0.737 19.384 19.000 -0.588 0.000 1.166 24 A HN 2.026 nan 8.150 nan 0.000 0.493 25 S N 0.276 115.720 115.700 -0.427 0.000 2.588 25 S HA 0.679 5.142 4.470 -0.012 0.000 0.275 25 S C 0.588 175.034 174.600 -0.256 0.000 1.130 25 S CA 0.203 58.221 58.200 -0.302 0.000 0.855 25 S CB 1.111 64.224 63.200 -0.145 0.000 1.116 25 S HN 2.618 nan 8.310 nan 0.000 0.472 26 G N 0.387 109.089 108.800 -0.164 0.000 2.175 26 G HA2 -0.181 3.772 3.960 -0.012 0.000 0.265 26 G HA3 -0.181 3.772 3.960 -0.012 0.000 0.265 26 G C -0.116 174.819 174.900 0.058 0.000 0.979 26 G CA 1.176 46.248 45.100 -0.047 0.000 0.663 26 G HN 1.997 nan 8.290 nan 0.000 0.533 27 F N -2.360 117.504 119.950 -0.143 0.000 2.741 27 F HA 0.638 5.158 4.527 -0.012 0.000 0.313 27 F C -0.734 174.958 175.800 -0.180 0.000 1.153 27 F CA -1.728 56.187 58.000 -0.142 0.000 0.931 27 F CB 0.781 39.702 39.000 -0.132 0.000 1.335 27 F HN -0.040 nan 8.300 nan 0.000 0.460 28 N N 2.307 120.961 118.700 -0.077 0.000 2.469 28 N HA 0.271 5.004 4.740 -0.012 0.000 0.239 28 N C 0.901 176.401 175.510 -0.016 0.000 1.053 28 N CA -0.393 52.460 53.050 -0.327 0.000 0.937 28 N CB 0.783 38.728 38.487 -0.905 0.000 1.163 28 N HN 0.829 nan 8.380 nan 0.000 0.509 29 L N 2.251 123.367 121.223 -0.179 0.000 2.137 29 L HA -0.243 4.090 4.340 -0.012 0.000 0.213 29 L C 2.286 179.218 176.870 0.104 0.000 1.085 29 L CA 1.362 56.256 54.840 0.089 0.000 0.760 29 L CB -0.289 41.697 42.059 -0.121 0.000 0.893 29 L HN 0.601 nan 8.230 nan 0.000 0.434 30 S N -1.122 114.609 115.700 0.050 0.000 2.406 30 S HA -0.172 4.291 4.470 -0.012 0.000 0.228 30 S C 1.824 176.620 174.600 0.327 0.000 1.020 30 S CA 0.560 58.854 58.200 0.156 0.000 0.965 30 S CB -0.410 62.888 63.200 0.163 0.000 0.798 30 S HN 0.571 nan 8.310 nan 0.000 0.488 31 Y N 1.964 122.316 120.300 0.086 0.000 2.632 31 Y HA 0.081 4.625 4.550 -0.010 0.000 0.301 31 Y C 1.753 177.696 175.900 0.071 0.000 1.172 31 Y CA -0.142 58.013 58.100 0.092 0.000 1.328 31 Y CB 0.034 38.558 38.460 0.106 0.000 1.016 31 Y HN 0.510 nan 8.280 nan 0.000 0.529 32 S N -0.516 115.306 115.700 0.205 0.000 3.629 32 S HA 0.654 5.117 4.470 -0.012 0.000 0.319 32 S C -0.435 174.143 174.600 -0.036 0.000 1.149 32 S CA -0.093 58.153 58.200 0.076 0.000 1.099 32 S CB 1.575 64.825 63.200 0.082 0.000 1.433 32 S HN 0.084 nan 8.310 nan 0.000 0.736 33 S N -0.305 115.340 115.700 -0.091 0.000 2.588 33 S HA 0.773 5.236 4.470 -0.012 0.000 0.269 33 S C -1.372 173.081 174.600 -0.244 0.000 1.157 33 S CA -0.837 57.226 58.200 -0.228 0.000 0.824 33 S CB 1.458 64.479 63.200 -0.300 0.000 1.126 33 S HN 0.807 nan 8.310 nan 0.000 0.464 34 M N 1.678 121.011 119.600 -0.445 0.000 2.575 34 M HA 0.524 4.997 4.480 -0.012 0.000 0.284 34 M C -1.581 174.475 176.300 -0.407 0.000 1.253 34 M CA -0.273 54.818 55.300 -0.348 0.000 0.861 34 M CB 2.409 34.844 32.600 -0.276 0.000 1.733 34 M HN 0.914 nan 8.290 nan 0.000 0.462 35 H N -0.389 118.602 119.070 -0.131 0.000 2.806 35 H HA 0.375 4.923 4.556 -0.013 0.000 0.367 35 H C -1.760 173.450 175.328 -0.197 0.000 1.136 35 H CA -0.260 55.796 56.048 0.013 0.000 1.178 35 H CB 1.802 31.611 29.762 0.080 0.000 1.718 35 H HN 0.657 nan 8.280 nan 0.000 0.540 36 W N 2.290 123.656 121.300 0.110 0.000 2.475 36 W HA 0.511 5.163 4.660 -0.013 0.000 0.317 36 W C -0.523 176.037 176.519 0.069 0.000 1.046 36 W CA -0.426 56.978 57.345 0.098 0.000 1.215 36 W CB 1.504 31.030 29.460 0.111 0.000 1.335 36 W HN 0.139 nan 8.180 nan 0.000 0.471 37 V N 3.974 124.129 119.914 0.402 0.000 3.001 37 V HA 0.690 4.803 4.120 -0.012 0.000 0.314 37 V C -0.218 176.091 176.094 0.359 0.000 1.099 37 V CA -1.339 61.164 62.300 0.338 0.000 0.989 37 V CB 2.084 34.154 31.823 0.412 0.000 1.040 37 V HN 0.612 nan 8.190 nan 0.000 0.434 38 R N 1.777 122.384 120.500 0.179 0.000 2.817 38 R HA 0.788 5.121 4.340 -0.012 0.000 0.268 38 R C -1.366 174.963 176.300 0.048 0.000 1.027 38 R CA -0.981 55.096 56.100 -0.038 0.000 0.928 38 R CB 2.206 32.085 30.300 -0.701 0.000 1.228 38 R HN 0.595 nan 8.270 nan 0.000 0.469 39 Q N 1.217 121.020 119.800 0.005 0.000 2.650 39 Q HA 0.399 4.732 4.340 -0.012 0.000 0.239 39 Q C -1.234 174.792 176.000 0.044 0.000 0.893 39 Q CA -0.462 55.392 55.803 0.085 0.000 0.755 39 Q CB 2.015 30.883 28.738 0.216 0.000 1.349 39 Q HN 0.842 nan 8.270 nan 0.000 0.461 40 A N 4.453 127.292 122.820 0.031 0.000 2.587 40 A HA 0.233 4.546 4.320 -0.012 0.000 0.233 40 A C -2.192 175.433 177.584 0.070 0.000 1.049 40 A CA -0.555 51.513 52.037 0.051 0.000 0.754 40 A CB -0.357 18.672 19.000 0.049 0.000 0.977 40 A HN 0.516 nan 8.150 nan 0.000 0.509 41 P HA 0.165 nan 4.420 nan 0.000 0.260 41 P C 0.990 178.339 177.300 0.080 0.000 1.172 41 P CA 1.981 65.135 63.100 0.091 0.000 0.760 41 P CB 0.249 32.017 31.700 0.114 0.000 0.773 42 G N 1.492 110.338 108.800 0.076 0.000 2.148 42 G HA2 -0.229 3.724 3.960 -0.012 0.000 0.254 42 G HA3 -0.229 3.724 3.960 -0.012 0.000 0.254 42 G C 0.205 175.138 174.900 0.056 0.000 0.981 42 G CA 0.104 45.244 45.100 0.066 0.000 0.670 42 G HN 0.545 nan 8.290 nan 0.000 0.528 43 K N -0.548 119.886 120.400 0.057 0.000 2.149 43 K HA 0.746 5.059 4.320 -0.012 0.000 0.241 43 K C 0.980 177.610 176.600 0.049 0.000 1.083 43 K CA -0.315 56.001 56.287 0.049 0.000 0.885 43 K CB 0.246 32.774 32.500 0.047 0.000 1.374 43 K HN 0.354 nan 8.250 nan 0.000 0.511 44 G N 0.313 109.140 108.800 0.045 0.000 2.510 44 G HA2 0.470 4.423 3.960 -0.012 0.000 0.280 44 G HA3 0.470 4.423 3.960 -0.012 0.000 0.280 44 G C -0.336 174.601 174.900 0.062 0.000 1.386 44 G CA -0.755 44.371 45.100 0.043 0.000 1.047 44 G HN 0.238 nan 8.290 nan 0.000 0.527 45 L N -0.294 120.967 121.223 0.065 0.000 2.357 45 L HA 0.514 4.847 4.340 -0.012 0.000 0.273 45 L C 0.059 177.001 176.870 0.120 0.000 1.080 45 L CA -0.337 54.566 54.840 0.105 0.000 0.803 45 L CB 1.591 43.708 42.059 0.097 0.000 1.174 45 L HN 0.574 nan 8.230 nan 0.000 0.443 46 E N 1.835 122.125 120.200 0.150 0.000 2.274 46 E HA 0.126 4.469 4.350 -0.012 0.000 0.269 46 E C -1.627 175.103 176.600 0.216 0.000 0.891 46 E CA -0.747 55.744 56.400 0.152 0.000 0.784 46 E CB 1.382 31.133 29.700 0.085 0.000 1.225 46 E HN 0.469 nan 8.360 nan 0.000 0.412 47 W N 5.613 126.950 121.300 0.062 0.000 2.210 47 W HA 0.187 4.841 4.660 -0.010 0.000 0.330 47 W C -0.319 176.269 176.519 0.115 0.000 1.334 47 W CA 0.103 57.494 57.345 0.077 0.000 1.227 47 W CB 0.991 30.454 29.460 0.006 0.000 1.178 47 W HN 0.410 nan 8.180 nan 0.000 0.560 48 V N 4.549 124.129 119.914 -0.558 0.000 2.854 48 V HA 0.521 4.634 4.120 -0.012 0.000 0.236 48 V C 0.729 176.302 176.094 -0.869 0.000 1.157 48 V CA 0.864 62.899 62.300 -0.442 0.000 1.187 48 V CB -0.497 31.349 31.823 0.039 0.000 0.949 48 V HN 0.737 nan 8.190 nan 0.000 0.488 49 A N -1.265 120.999 122.820 -0.926 0.000 2.540 49 A HA 0.777 5.090 4.320 -0.012 0.000 0.291 49 A C -2.193 175.364 177.584 -0.045 0.000 1.083 49 A CA -0.339 51.326 52.037 -0.621 0.000 0.650 49 A CB 1.468 20.357 19.000 -0.184 0.000 1.292 49 A HN 0.312 nan 8.150 nan 0.000 0.435 50 Y N -0.801 119.443 120.300 -0.093 0.000 2.581 50 Y HA 0.758 5.300 4.550 -0.013 0.000 0.337 50 Y C -1.643 174.228 175.900 -0.047 0.000 1.108 50 Y CA -0.745 57.334 58.100 -0.035 0.000 1.033 50 Y CB 1.584 40.115 38.460 0.118 0.000 1.318 50 Y HN 1.094 nan 8.280 nan 0.000 0.459 51 I N 3.419 123.367 120.570 -1.037 0.000 2.722 51 I HA 0.445 4.608 4.170 -0.012 0.000 0.292 51 I C -1.718 173.909 176.117 -0.817 0.000 1.267 51 I CA -0.274 60.650 61.300 -0.627 0.000 1.036 51 I CB 1.996 39.856 38.000 -0.233 0.000 1.281 51 I HN 0.611 nan 8.210 nan 0.000 0.423 52 S N 7.994 123.490 115.700 -0.340 0.000 2.505 52 S HA 0.502 4.965 4.470 -0.012 0.000 0.280 52 S C -2.025 172.572 174.600 -0.005 0.000 1.197 52 S CA -1.610 56.461 58.200 -0.215 0.000 1.138 52 S CB 0.853 63.916 63.200 -0.228 0.000 1.010 52 S HN 0.504 nan 8.310 nan 0.000 0.480 53 P HA -0.160 nan 4.420 nan 0.000 0.216 53 P C 1.449 178.832 177.300 0.139 0.000 1.157 53 P CA 1.421 64.560 63.100 0.065 0.000 0.880 53 P CB 0.036 31.769 31.700 0.054 0.000 0.791 54 S N -3.229 112.573 115.700 0.170 0.000 2.603 54 S HA -0.031 4.432 4.470 -0.012 0.000 0.220 54 S C 1.492 176.339 174.600 0.411 0.000 0.967 54 S CA 0.256 58.604 58.200 0.246 0.000 0.920 54 S CB -1.295 62.048 63.200 0.238 0.000 0.773 54 S HN 0.266 nan 8.310 nan 0.000 0.529 55 Y N 1.332 121.694 120.300 0.105 0.000 2.458 55 Y HA 0.318 4.864 4.550 -0.008 0.000 0.256 55 Y C 1.694 177.691 175.900 0.162 0.000 1.159 55 Y CA -0.424 57.752 58.100 0.127 0.000 1.261 55 Y CB 0.174 38.725 38.460 0.153 0.000 1.119 55 Y HN 0.442 nan 8.280 nan 0.000 0.524 56 G N 1.643 110.622 108.800 0.298 0.000 2.393 56 G HA2 -0.366 3.587 3.960 -0.012 0.000 0.299 56 G HA3 -0.366 3.587 3.960 -0.012 0.000 0.299 56 G C -0.641 174.424 174.900 0.275 0.000 0.990 56 G CA 0.384 45.614 45.100 0.217 0.000 1.118 56 G HN 0.553 nan 8.290 nan 0.000 0.513 57 Y N 1.012 121.431 120.300 0.199 0.000 2.393 57 Y HA 0.656 5.198 4.550 -0.014 0.000 0.341 57 Y C 0.485 176.484 175.900 0.166 0.000 0.988 57 Y CA -0.106 58.137 58.100 0.238 0.000 1.078 57 Y CB 1.946 40.638 38.460 0.387 0.000 1.203 57 Y HN 0.489 nan 8.280 nan 0.000 0.453 58 T N 1.389 115.810 114.554 -0.221 0.000 2.909 58 T HA 0.798 5.141 4.350 -0.012 0.000 0.299 58 T C -0.987 173.513 174.700 -0.334 0.000 1.073 58 T CA -0.787 61.226 62.100 -0.145 0.000 0.999 58 T CB 1.413 70.232 68.868 -0.081 0.000 1.098 58 T HN 0.713 nan 8.240 nan 0.000 0.477 59 S N 0.870 116.432 115.700 -0.229 0.000 2.579 59 S HA 0.834 5.297 4.470 -0.012 0.000 0.272 59 S C -1.905 172.481 174.600 -0.357 0.000 1.141 59 S CA -0.953 57.187 58.200 -0.099 0.000 0.843 59 S CB 1.161 64.513 63.200 0.255 0.000 1.122 59 S HN 0.784 nan 8.310 nan 0.000 0.468 60 Y N -0.373 120.054 120.300 0.212 0.000 2.609 60 Y HA 0.756 5.300 4.550 -0.011 0.000 0.342 60 Y C 0.185 176.149 175.900 0.107 0.000 1.058 60 Y CA -0.880 57.213 58.100 -0.010 0.000 1.055 60 Y CB 1.889 40.336 38.460 -0.022 0.000 1.292 60 Y HN 1.088 nan 8.280 nan 0.000 0.476 61 A N 0.660 123.511 122.820 0.052 0.000 2.310 61 A HA 0.335 4.648 4.320 -0.012 0.000 0.299 61 A C 0.437 178.077 177.584 0.093 0.000 1.147 61 A CA -0.458 51.695 52.037 0.194 0.000 0.818 61 A CB 0.235 19.276 19.000 0.067 0.000 1.096 61 A HN 0.865 nan 8.150 nan 0.000 0.495 62 D N 1.224 121.682 120.400 0.096 0.000 2.190 62 D HA -0.165 4.468 4.640 -0.012 0.000 0.200 62 D C 2.103 178.383 176.300 -0.033 0.000 0.992 62 D CA 2.186 56.205 54.000 0.031 0.000 0.854 62 D CB -0.066 40.754 40.800 0.033 0.000 0.936 62 D HN 0.643 nan 8.370 nan 0.000 0.462 63 S N -0.884 114.787 115.700 -0.049 0.000 2.607 63 S HA 0.043 4.506 4.470 -0.012 0.000 0.224 63 S C 1.340 175.813 174.600 -0.211 0.000 0.969 63 S CA 0.213 58.354 58.200 -0.097 0.000 0.927 63 S CB 0.121 63.277 63.200 -0.073 0.000 0.772 63 S HN 0.035 nan 8.310 nan 0.000 0.533 64 V N -0.146 119.622 119.914 -0.242 0.000 4.822 64 V HA 0.398 4.511 4.120 -0.012 0.000 0.163 64 V C -0.067 175.882 176.094 -0.243 0.000 0.972 64 V CA -0.826 61.250 62.300 -0.374 0.000 1.430 64 V CB -0.871 30.583 31.823 -0.614 0.000 2.168 64 V HN 0.366 nan 8.190 nan 0.000 0.434 65 K N 1.002 121.250 120.400 -0.254 0.000 5.464 65 K HA -0.171 4.142 4.320 -0.012 0.000 0.546 65 K C 0.628 177.100 176.600 -0.213 0.000 1.400 65 K CA 0.633 56.766 56.287 -0.255 0.000 1.316 65 K CB -1.377 31.064 32.500 -0.098 0.000 1.861 65 K HN 1.361 nan 8.250 nan 0.000 0.307 66 G N 1.885 110.538 108.800 -0.245 0.000 2.176 66 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.232 66 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.232 66 G C 0.557 175.403 174.900 -0.090 0.000 0.986 66 G CA 0.371 45.384 45.100 -0.144 0.000 0.643 66 G HN 0.582 nan 8.290 nan 0.000 0.522 67 R N -1.170 119.287 120.500 -0.071 0.000 2.412 67 R HA 0.399 4.732 4.340 -0.012 0.000 0.212 67 R C 0.491 176.989 176.300 0.330 0.000 0.878 67 R CA -0.018 56.132 56.100 0.083 0.000 1.022 67 R CB 0.635 30.978 30.300 0.072 0.000 1.265 67 R HN 0.353 nan 8.270 nan 0.000 0.620 68 F N 0.880 120.722 119.950 -0.180 0.000 2.492 68 F HA 0.463 4.982 4.527 -0.012 0.000 0.327 68 F C 0.030 175.710 175.800 -0.200 0.000 1.079 68 F CA -1.016 56.892 58.000 -0.153 0.000 0.967 68 F CB 2.516 41.466 39.000 -0.084 0.000 1.169 68 F HN -0.274 nan 8.300 nan 0.000 0.472 69 T N 3.438 118.051 114.554 0.097 0.000 2.971 69 T HA 0.390 4.733 4.350 -0.012 0.000 0.304 69 T C -1.094 173.729 174.700 0.205 0.000 1.038 69 T CA -0.459 61.723 62.100 0.136 0.000 1.007 69 T CB 1.912 70.802 68.868 0.038 0.000 1.055 69 T HN 0.434 nan 8.240 nan 0.000 0.451 70 I N 3.401 124.181 120.570 0.349 0.000 2.441 70 I HA 0.710 4.873 4.170 -0.012 0.000 0.295 70 I C -0.084 176.158 176.117 0.207 0.000 0.994 70 I CA -0.111 61.338 61.300 0.248 0.000 1.144 70 I CB 1.082 39.207 38.000 0.209 0.000 1.314 70 I HN 0.846 nan 8.210 nan 0.000 0.445 71 S N 5.681 121.520 115.700 0.231 0.000 2.794 71 S HA 0.969 5.432 4.470 -0.012 0.000 0.299 71 S C -0.951 173.794 174.600 0.242 0.000 1.179 71 S CA -0.717 57.614 58.200 0.218 0.000 0.838 71 S CB 1.871 65.197 63.200 0.210 0.000 1.206 71 S HN 0.897 nan 8.310 nan 0.000 0.523 72 A N 0.275 123.231 122.820 0.226 0.000 2.520 72 A HA 0.729 5.042 4.320 -0.012 0.000 0.298 72 A C -2.000 175.709 177.584 0.208 0.000 1.051 72 A CA -0.459 51.678 52.037 0.166 0.000 0.690 72 A CB 1.722 20.765 19.000 0.072 0.000 1.281 72 A HN 0.781 nan 8.150 nan 0.000 0.402 73 D N 1.752 122.274 120.400 0.204 0.000 2.471 73 D HA 0.388 5.021 4.640 -0.012 0.000 0.245 73 D C 0.916 177.254 176.300 0.064 0.000 1.116 73 D CA -0.030 54.068 54.000 0.163 0.000 0.853 73 D CB 1.688 42.634 40.800 0.244 0.000 1.123 73 D HN 0.356 nan 8.370 nan 0.000 0.540 74 T N 1.645 116.226 114.554 0.046 0.000 2.684 74 T HA -0.142 4.201 4.350 -0.012 0.000 0.267 74 T C 1.887 176.581 174.700 -0.010 0.000 1.036 74 T CA 1.541 63.648 62.100 0.011 0.000 1.148 74 T CB -0.026 68.863 68.868 0.035 0.000 0.863 74 T HN 0.401 nan 8.240 nan 0.000 0.436 75 S N 1.415 117.121 115.700 0.010 0.000 2.401 75 S HA -0.200 4.263 4.470 -0.012 0.000 0.236 75 S C 1.860 176.449 174.600 -0.020 0.000 1.058 75 S CA 1.451 59.651 58.200 -0.000 0.000 1.151 75 S CB -0.312 62.898 63.200 0.016 0.000 1.049 75 S HN 0.507 nan 8.310 nan 0.000 0.432 76 K N 1.029 121.427 120.400 -0.004 0.000 2.444 76 K HA 0.154 4.467 4.320 -0.012 0.000 0.193 76 K C 0.071 176.621 176.600 -0.083 0.000 1.024 76 K CA -0.103 56.171 56.287 -0.023 0.000 1.077 76 K CB -0.330 32.187 32.500 0.028 0.000 0.833 76 K HN 0.439 nan 8.250 nan 0.000 0.517 77 N N 1.674 120.311 118.700 -0.104 0.000 2.667 77 N HA -0.152 4.581 4.740 -0.012 0.000 0.263 77 N C -1.432 173.954 175.510 -0.206 0.000 1.038 77 N CA 0.305 53.246 53.050 -0.182 0.000 0.749 77 N CB -0.341 37.989 38.487 -0.261 0.000 0.892 77 N HN 0.051 nan 8.380 nan 0.000 0.546 78 T N 0.328 114.776 114.554 -0.176 0.000 2.933 78 T HA 0.681 5.024 4.350 -0.012 0.000 0.305 78 T C -0.627 173.846 174.700 -0.378 0.000 1.092 78 T CA -0.190 61.735 62.100 -0.291 0.000 1.008 78 T CB 1.860 70.534 68.868 -0.322 0.000 1.102 78 T HN 0.376 nan 8.240 nan 0.000 0.469 79 A N 2.196 124.765 122.820 -0.419 0.000 2.325 79 A HA 0.879 5.192 4.320 -0.012 0.000 0.333 79 A C -1.634 175.727 177.584 -0.371 0.000 1.155 79 A CA -0.607 51.263 52.037 -0.279 0.000 0.814 79 A CB 0.699 19.624 19.000 -0.125 0.000 1.206 79 A HN 0.808 nan 8.150 nan 0.000 0.482 80 Y N 0.041 120.489 120.300 0.247 0.000 2.499 80 Y HA 0.611 5.154 4.550 -0.012 0.000 0.347 80 Y C -0.481 175.504 175.900 0.141 0.000 0.987 80 Y CA -0.783 57.430 58.100 0.189 0.000 1.044 80 Y CB 2.309 40.805 38.460 0.061 0.000 1.245 80 Y HN 0.568 nan 8.280 nan 0.000 0.461 81 L N 3.305 124.516 121.223 -0.020 0.000 2.377 81 L HA 0.435 4.768 4.340 -0.012 0.000 0.270 81 L C -1.190 175.440 176.870 -0.400 0.000 0.991 81 L CA -0.525 54.067 54.840 -0.413 0.000 0.851 81 L CB 1.226 42.529 42.059 -1.260 0.000 1.218 81 L HN 0.537 nan 8.230 nan 0.000 0.420 82 Q N 5.593 125.237 119.800 -0.261 0.000 2.349 82 Q HA 0.439 4.772 4.340 -0.012 0.000 0.254 82 Q C -1.318 174.445 176.000 -0.396 0.000 0.980 82 Q CA -0.017 55.629 55.803 -0.261 0.000 0.924 82 Q CB 1.241 29.899 28.738 -0.133 0.000 1.209 82 Q HN 0.702 nan 8.270 nan 0.000 0.445 83 M N 3.591 122.864 119.600 -0.545 0.000 2.114 83 M HA 0.389 4.862 4.480 -0.012 0.000 0.332 83 M C -0.239 175.905 176.300 -0.259 0.000 1.014 83 M CA -0.569 54.324 55.300 -0.678 0.000 0.956 83 M CB 1.098 32.973 32.600 -1.208 0.000 1.551 83 M HN 0.239 nan 8.290 nan 0.000 0.427 84 N N 0.789 119.447 118.700 -0.071 0.000 2.477 84 N HA 0.415 5.148 4.740 -0.012 0.000 0.284 84 N C -0.181 175.359 175.510 0.051 0.000 1.182 84 N CA -0.314 52.723 53.050 -0.021 0.000 0.949 84 N CB 1.476 39.953 38.487 -0.017 0.000 1.204 84 N HN 0.722 nan 8.380 nan 0.000 0.526 85 S N -0.679 115.035 115.700 0.023 0.000 3.706 85 S HA -0.168 4.295 4.470 -0.012 0.000 0.363 85 S C 0.131 174.772 174.600 0.068 0.000 0.999 85 S CA 0.087 58.309 58.200 0.035 0.000 1.143 85 S CB -1.849 61.372 63.200 0.034 0.000 0.902 85 S HN 0.422 nan 8.310 nan 0.000 0.476 86 L N 0.674 121.930 121.223 0.055 0.000 2.416 86 L HA 0.376 4.709 4.340 -0.012 0.000 0.272 86 L C 0.987 177.894 176.870 0.062 0.000 1.161 86 L CA 0.039 54.927 54.840 0.081 0.000 0.845 86 L CB 0.468 42.548 42.059 0.035 0.000 1.119 86 L HN 0.251 nan 8.230 nan 0.000 0.464 87 R N 1.343 121.891 120.500 0.080 0.000 2.797 87 R HA 0.483 4.816 4.340 -0.012 0.000 0.251 87 R C 0.804 177.145 176.300 0.067 0.000 1.107 87 R CA 0.057 56.191 56.100 0.056 0.000 1.084 87 R CB 0.862 31.189 30.300 0.045 0.000 1.205 87 R HN 0.664 nan 8.270 nan 0.000 0.515 88 A N 1.068 123.917 122.820 0.049 0.000 1.933 88 A HA -0.159 4.154 4.320 -0.012 0.000 0.218 88 A C 1.458 179.086 177.584 0.072 0.000 1.175 88 A CA 1.690 53.761 52.037 0.056 0.000 0.628 88 A CB -0.578 18.439 19.000 0.029 0.000 0.814 88 A HN 0.792 nan 8.150 nan 0.000 0.444 89 E N 0.133 120.369 120.200 0.060 0.000 2.409 89 E HA -0.169 4.174 4.350 -0.012 0.000 0.198 89 E C 0.077 176.734 176.600 0.095 0.000 1.024 89 E CA 1.100 57.538 56.400 0.063 0.000 0.861 89 E CB -0.465 29.259 29.700 0.039 0.000 0.788 89 E HN 0.510 nan 8.360 nan 0.000 0.521 90 D N 1.418 121.897 120.400 0.132 0.000 2.349 90 D HA 0.008 4.641 4.640 -0.012 0.000 0.224 90 D C -0.103 176.363 176.300 0.278 0.000 1.029 90 D CA 0.361 54.499 54.000 0.230 0.000 0.879 90 D CB 0.041 41.012 40.800 0.285 0.000 0.906 90 D HN 0.056 nan 8.370 nan 0.000 0.528 91 T N 1.354 116.022 114.554 0.190 0.000 2.867 91 T HA 0.408 4.751 4.350 -0.012 0.000 0.297 91 T C 0.193 174.999 174.700 0.176 0.000 0.989 91 T CA 0.155 62.368 62.100 0.188 0.000 1.159 91 T CB 0.783 69.738 68.868 0.145 0.000 0.928 91 T HN 0.188 nan 8.240 nan 0.000 0.538 92 A N 2.955 125.901 122.820 0.209 0.000 2.555 92 A HA 0.471 4.784 4.320 -0.012 0.000 0.299 92 A C -0.974 176.701 177.584 0.152 0.000 0.962 92 A CA -0.866 51.233 52.037 0.104 0.000 0.646 92 A CB 0.470 19.422 19.000 -0.080 0.000 1.327 92 A HN 0.579 nan 8.150 nan 0.000 0.428 93 V N 1.788 121.729 119.914 0.045 0.000 2.488 93 V HA 0.381 4.494 4.120 -0.012 0.000 0.277 93 V C -0.826 175.232 176.094 -0.059 0.000 1.046 93 V CA 0.326 62.627 62.300 0.003 0.000 0.986 93 V CB 0.419 32.169 31.823 -0.121 0.000 0.989 93 V HN 0.650 nan 8.190 nan 0.000 0.475 94 Y N 4.717 124.978 120.300 -0.064 0.000 2.331 94 Y HA 0.576 5.118 4.550 -0.012 0.000 0.338 94 Y C -0.156 175.851 175.900 0.178 0.000 0.992 94 Y CA -0.701 57.475 58.100 0.127 0.000 1.121 94 Y CB 1.084 39.638 38.460 0.157 0.000 1.184 94 Y HN 0.522 nan 8.280 nan 0.000 0.469 95 Y N 0.612 121.226 120.300 0.523 0.000 2.496 95 Y HA 0.565 5.108 4.550 -0.012 0.000 0.331 95 Y C 0.065 176.060 175.900 0.158 0.000 1.140 95 Y CA -0.865 57.475 58.100 0.399 0.000 1.166 95 Y CB 1.212 39.975 38.460 0.505 0.000 1.249 95 Y HN 0.476 nan 8.280 nan 0.000 0.479 96 c N 1.768 120.377 118.600 0.015 0.000 2.364 96 c HA 0.919 5.482 4.570 -0.012 0.000 0.356 96 c C 0.013 173.861 174.090 -0.403 0.000 1.201 96 c CA -0.461 55.616 56.329 -0.421 0.000 2.227 96 c CB 0.336 42.555 42.510 -0.484 0.000 2.387 96 c HN 0.824 nan 8.230 nan 0.000 0.546 97 A N 2.234 124.681 122.820 -0.621 0.000 2.520 97 A HA 0.766 5.079 4.320 -0.012 0.000 0.298 97 A C -0.691 176.679 177.584 -0.357 0.000 1.051 97 A CA -0.583 50.958 52.037 -0.827 0.000 0.690 97 A CB 0.983 18.819 19.000 -1.939 0.000 1.281 97 A HN 0.899 nan 8.150 nan 0.000 0.402 98 R N 0.493 120.873 120.500 -0.201 0.000 2.577 98 R HA 0.634 4.967 4.340 -0.012 0.000 0.269 98 R C -0.509 175.791 176.300 0.001 0.000 1.084 98 R CA -0.024 56.001 56.100 -0.125 0.000 1.163 98 R CB 0.959 31.116 30.300 -0.237 0.000 1.100 98 R HN 0.650 nan 8.270 nan 0.000 0.547 99 S N 2.030 117.732 115.700 0.003 0.000 2.647 99 S HA 0.229 4.692 4.470 -0.012 0.000 0.300 99 S C 0.732 175.299 174.600 -0.054 0.000 1.129 99 S CA -0.962 57.247 58.200 0.014 0.000 1.029 99 S CB 0.478 63.710 63.200 0.054 0.000 1.007 99 S HN 0.696 nan 8.310 nan 0.000 0.484 100 W N 2.266 123.564 121.300 -0.003 0.000 2.392 100 W HA 0.063 4.720 4.660 -0.006 0.000 0.279 100 W C 0.527 177.055 176.519 0.015 0.000 1.225 100 W CA 0.148 57.478 57.345 -0.025 0.000 1.233 100 W CB -0.983 28.488 29.460 0.019 0.000 1.122 100 W HN 0.509 nan 8.180 nan 0.000 0.561 101 E N 0.356 120.444 120.200 -0.187 0.000 2.561 101 E HA 0.482 4.825 4.350 -0.012 0.000 0.254 101 E C 0.917 177.457 176.600 -0.099 0.000 1.213 101 E CA 0.308 56.660 56.400 -0.079 0.000 0.995 101 E CB 0.962 30.557 29.700 -0.176 0.000 1.233 101 E HN -0.103 nan 8.360 nan 0.000 0.556 102 A N 0.348 123.105 122.820 -0.106 0.000 2.348 102 A HA 0.161 4.474 4.320 -0.012 0.000 0.224 102 A C -0.673 176.480 177.584 -0.718 0.000 1.227 102 A CA 0.146 51.954 52.037 -0.383 0.000 0.885 102 A CB -0.062 18.701 19.000 -0.395 0.000 0.933 102 A HN 0.390 nan 8.150 nan 0.000 0.506 103 Y N -0.630 119.139 120.300 -0.885 0.000 2.492 103 Y HA 0.401 4.959 4.550 0.014 0.000 0.346 103 Y C 0.796 176.078 175.900 -1.030 0.000 0.997 103 Y CA -1.945 55.455 58.100 -1.167 0.000 1.025 103 Y CB 0.870 38.155 38.460 -1.958 0.000 1.263 103 Y HN 0.367 nan 8.280 nan 0.000 0.454 104 W N 3.989 124.298 121.300 -1.650 0.000 2.387 104 W HA -0.110 4.548 4.660 -0.003 0.000 0.272 104 W C 0.707 176.703 176.519 -0.873 0.000 1.224 104 W CA 1.310 57.800 57.345 -1.424 0.000 1.210 104 W CB -0.282 28.073 29.460 -1.842 0.000 1.125 104 W HN 0.616 nan 8.180 nan 0.000 0.572 105 R N -0.480 119.155 120.500 -1.440 0.000 2.312 105 R HA -0.001 4.332 4.340 -0.012 0.000 0.205 105 R C 1.259 177.441 176.300 -0.198 0.000 0.904 105 R CA 0.299 55.927 56.100 -0.787 0.000 1.052 105 R CB -0.251 29.346 30.300 -1.171 0.000 1.014 105 R HN 0.058 nan 8.270 nan 0.000 0.503 106 W N 0.173 121.240 121.300 -0.387 0.000 3.220 106 W HA 0.276 4.914 4.660 -0.037 0.000 0.328 106 W C 0.189 176.399 176.519 -0.515 0.000 1.205 106 W CA -0.282 56.863 57.345 -0.333 0.000 1.773 106 W CB -0.187 29.112 29.460 -0.268 0.000 1.086 106 W HN -0.078 nan 8.180 nan 0.000 0.622 107 S N -1.218 114.246 115.700 -0.395 0.000 2.565 107 S HA 0.823 5.286 4.470 -0.012 0.000 0.269 107 S C -0.534 173.869 174.600 -0.327 0.000 1.153 107 S CA -0.752 56.992 58.200 -0.760 0.000 0.835 107 S CB 2.021 64.147 63.200 -1.789 0.000 1.122 107 S HN 0.004 nan 8.310 nan 0.000 0.462 108 A N 1.289 124.060 122.820 -0.081 0.000 2.336 108 A HA 0.836 5.149 4.320 -0.012 0.000 0.291 108 A C -0.153 177.527 177.584 0.159 0.000 1.266 108 A CA -1.019 51.071 52.037 0.088 0.000 0.891 108 A CB 0.261 19.375 19.000 0.189 0.000 1.366 108 A HN 0.854 nan 8.150 nan 0.000 0.507 109 M N 1.424 121.142 119.600 0.198 0.000 2.206 109 M HA 0.165 4.638 4.480 -0.012 0.000 0.353 109 M C -0.087 176.424 176.300 0.352 0.000 1.242 109 M CA -0.453 54.949 55.300 0.170 0.000 1.179 109 M CB 0.804 33.403 32.600 -0.001 0.000 1.374 109 M HN 0.840 nan 8.290 nan 0.000 0.427 110 D N 2.074 122.675 120.400 0.334 0.000 2.144 110 D HA -0.087 4.546 4.640 -0.012 0.000 0.207 110 D C -0.109 176.307 176.300 0.193 0.000 0.970 110 D CA 1.368 55.535 54.000 0.278 0.000 0.853 110 D CB -0.094 40.868 40.800 0.270 0.000 1.007 110 D HN 0.365 nan 8.370 nan 0.000 0.469 111 Y N -1.476 118.925 120.300 0.170 0.000 2.487 111 Y HA 0.462 5.005 4.550 -0.013 0.000 0.337 111 Y C -0.746 175.247 175.900 0.155 0.000 1.076 111 Y CA -0.967 57.251 58.100 0.196 0.000 1.115 111 Y CB 1.638 40.133 38.460 0.059 0.000 1.235 111 Y HN -0.156 nan 8.280 nan 0.000 0.468 112 W N 0.401 121.799 121.300 0.163 0.000 3.274 112 W HA 0.586 5.240 4.660 -0.011 0.000 0.327 112 W C 0.155 176.758 176.519 0.141 0.000 1.172 112 W CA -1.273 56.137 57.345 0.108 0.000 1.217 112 W CB 1.212 30.678 29.460 0.011 0.000 1.376 112 W HN 0.695 nan 8.180 nan 0.000 0.507 113 G N 1.028 110.043 108.800 0.359 0.000 2.525 113 G HA2 0.281 4.234 3.960 -0.012 0.000 0.276 113 G HA3 0.281 4.234 3.960 -0.012 0.000 0.276 113 G C 0.239 175.375 174.900 0.394 0.000 1.388 113 G CA -0.095 45.182 45.100 0.295 0.000 1.050 113 G HN 0.475 nan 8.290 nan 0.000 0.520 114 Q N -1.008 118.965 119.800 0.287 0.000 2.408 114 Q HA 0.389 4.722 4.340 -0.012 0.000 0.205 114 Q C 1.043 177.182 176.000 0.232 0.000 0.919 114 Q CA 0.266 56.234 55.803 0.275 0.000 0.932 114 Q CB -0.082 28.754 28.738 0.163 0.000 1.058 114 Q HN 1.464 nan 8.270 nan 0.000 0.517 115 G N 0.268 109.149 108.800 0.135 0.000 3.153 115 G HA2 -0.129 3.824 3.960 -0.012 0.000 0.686 115 G HA3 -0.129 3.824 3.960 -0.012 0.000 0.686 115 G C -0.594 174.272 174.900 -0.057 0.000 0.995 115 G CA -0.119 44.864 45.100 -0.194 0.000 0.783 115 G HN 0.267 nan 8.290 nan 0.000 0.551 116 T N 1.837 116.407 114.554 0.026 0.000 2.824 116 T HA 0.602 4.945 4.350 -0.012 0.000 0.280 116 T C 0.355 175.086 174.700 0.051 0.000 0.995 116 T CA -0.518 61.608 62.100 0.043 0.000 1.009 116 T CB 1.076 69.984 68.868 0.066 0.000 0.955 116 T HN 1.584 nan 8.240 nan 0.000 0.452 117 L N 6.192 127.438 121.223 0.037 0.000 2.349 117 L HA 0.610 4.943 4.340 -0.012 0.000 0.275 117 L C -0.857 176.052 176.870 0.064 0.000 1.115 117 L CA -0.002 54.875 54.840 0.062 0.000 0.820 117 L CB 0.975 43.058 42.059 0.040 0.000 1.135 117 L HN 0.443 nan 8.230 nan 0.000 0.445 118 V N 4.724 124.706 119.914 0.114 0.000 2.266 118 V HA 0.343 4.456 4.120 -0.012 0.000 0.271 118 V C 0.121 176.283 176.094 0.114 0.000 1.032 118 V CA -0.479 61.862 62.300 0.069 0.000 0.806 118 V CB 0.733 32.562 31.823 0.009 0.000 1.052 118 V HN 0.912 nan 8.190 nan 0.000 0.449 119 T N 3.833 118.448 114.554 0.102 0.000 2.856 119 T HA 0.550 4.893 4.350 -0.012 0.000 0.292 119 T C -0.078 174.712 174.700 0.151 0.000 0.980 119 T CA -0.306 61.884 62.100 0.149 0.000 1.091 119 T CB 1.744 70.715 68.868 0.170 0.000 0.936 119 T HN 0.302 nan 8.240 nan 0.000 0.503 120 V N 3.669 123.678 119.914 0.159 0.000 2.385 120 V HA 0.532 4.645 4.120 -0.012 0.000 0.277 120 V C -0.117 176.038 176.094 0.101 0.000 1.012 120 V CA -0.711 61.658 62.300 0.115 0.000 0.832 120 V CB 0.821 32.696 31.823 0.087 0.000 1.028 120 V HN 1.110 nan 8.190 nan 0.000 0.436 121 S N 2.261 118.014 115.700 0.087 0.000 2.732 121 S HA 0.598 5.061 4.470 -0.012 0.000 0.293 121 S C 0.456 175.012 174.600 -0.074 0.000 1.159 121 S CA -0.033 58.156 58.200 -0.018 0.000 0.847 121 S CB 2.038 65.179 63.200 -0.098 0.000 1.169 121 S HN 0.655 nan 8.310 nan 0.000 0.501 122 S N -0.908 114.717 115.700 -0.126 0.000 2.554 122 S HA 0.665 5.128 4.470 -0.012 0.000 0.226 122 S C 0.253 174.765 174.600 -0.147 0.000 0.980 122 S CA -0.014 58.122 58.200 -0.106 0.000 0.939 122 S CB -0.192 62.963 63.200 -0.075 0.000 0.832 122 S HN 1.374 nan 8.310 nan 0.000 0.486 123 A N 0.794 123.456 122.820 -0.263 0.000 2.589 123 A HA 0.760 5.073 4.320 -0.012 0.000 0.296 123 A C 0.302 177.605 177.584 -0.469 0.000 1.062 123 A CA -0.096 51.777 52.037 -0.273 0.000 0.686 123 A CB 1.113 19.986 19.000 -0.212 0.000 1.282 123 A HN 0.204 nan 8.150 nan 0.000 0.404 124 S N 0.736 116.304 115.700 -0.221 0.000 2.512 124 S HA 0.110 4.573 4.470 -0.012 0.000 0.216 124 S C 1.007 175.636 174.600 0.048 0.000 1.006 124 S CA 1.075 59.246 58.200 -0.048 0.000 0.915 124 S CB -0.297 62.987 63.200 0.141 0.000 0.824 124 S HN 1.682 nan 8.310 nan 0.000 0.497 125 T N 2.804 117.344 114.554 -0.024 0.000 2.903 125 T HA 0.125 4.468 4.350 -0.012 0.000 0.299 125 T C -0.295 174.440 174.700 0.059 0.000 1.041 125 T CA 0.656 62.765 62.100 0.016 0.000 1.138 125 T CB -0.113 68.743 68.868 -0.021 0.000 1.040 125 T HN 0.788 nan 8.240 nan 0.000 0.524 134 F N 3.516 123.475 119.950 0.014 0.000 2.368 134 F HA 0.661 5.181 4.527 -0.012 0.000 0.308 134 F C -2.022 173.787 175.800 0.015 0.000 1.198 134 F CA -2.067 55.942 58.000 0.014 0.000 1.130 134 F CB -0.139 38.874 39.000 0.023 0.000 1.300 134 F HN 0.096 nan 8.300 nan 0.000 0.537 135 P HA 0.447 nan 4.420 nan 0.000 0.285 135 P C -1.324 176.065 177.300 0.149 0.000 1.280 135 P CA -0.491 62.697 63.100 0.146 0.000 0.862 135 P CB 1.838 33.602 31.700 0.107 0.000 1.153 136 L N 0.592 121.899 121.223 0.140 0.000 2.427 136 L HA 0.533 4.866 4.340 -0.012 0.000 0.264 136 L C 0.154 177.088 176.870 0.107 0.000 0.989 136 L CA -0.846 54.066 54.840 0.119 0.000 0.865 136 L CB 1.425 43.564 42.059 0.134 0.000 1.209 136 L HN 0.376 nan 8.230 nan 0.000 0.430 137 A N 5.240 128.104 122.820 0.074 0.000 2.354 137 A HA 0.746 5.059 4.320 -0.012 0.000 0.269 137 A C -2.131 175.477 177.584 0.040 0.000 1.109 137 A CA -0.977 51.094 52.037 0.057 0.000 0.800 137 A CB -0.025 18.999 19.000 0.039 0.000 1.045 137 A HN 0.417 nan 8.150 nan 0.000 0.489 138 P HA 0.374 nan 4.420 nan 0.000 0.275 138 P C -0.331 176.964 177.300 -0.008 0.000 1.266 138 P CA -0.165 62.936 63.100 0.001 0.000 0.793 138 P CB 0.991 32.672 31.700 -0.031 0.000 1.074 145 G N 3.192 111.997 108.800 0.008 0.000 2.728 145 G HA2 0.147 4.100 3.960 -0.012 0.000 0.269 145 G HA3 0.147 4.100 3.960 -0.012 0.000 0.269 145 G C 0.816 175.719 174.900 0.005 0.000 1.334 145 G CA 0.890 45.994 45.100 0.007 0.000 0.974 145 G HN 2.165 nan 8.290 nan 0.000 0.550 146 G N -1.957 106.845 108.800 0.004 0.000 4.386 146 G HA2 0.543 4.496 3.960 -0.012 0.000 0.219 146 G HA3 0.543 4.496 3.960 -0.012 0.000 0.219 146 G C 0.272 175.172 174.900 0.001 0.000 0.758 146 G CA 1.279 46.381 45.100 0.002 0.000 0.861 146 G HN 2.253 nan 8.290 nan 0.000 0.642 147 T N -0.497 114.057 114.554 0.001 0.000 2.840 147 T HA 0.812 5.155 4.350 -0.012 0.000 0.287 147 T C 0.432 175.129 174.700 -0.004 0.000 0.991 147 T CA 0.373 62.471 62.100 -0.002 0.000 0.964 147 T CB 2.169 71.037 68.868 0.000 0.000 0.954 147 T HN 1.147 nan 8.240 nan 0.000 0.438 148 A N 2.859 125.672 122.820 -0.011 0.000 2.364 148 A HA 0.806 5.119 4.320 -0.012 0.000 0.258 148 A C 0.675 178.253 177.584 -0.009 0.000 1.131 148 A CA -0.172 51.859 52.037 -0.011 0.000 0.800 148 A CB -0.435 18.554 19.000 -0.019 0.000 1.086 148 A HN 1.750 nan 8.150 nan 0.000 0.508 149 A N -1.165 121.655 122.820 -0.000 0.000 2.527 149 A HA 0.768 5.081 4.320 -0.012 0.000 0.293 149 A C -0.802 176.795 177.584 0.022 0.000 1.117 149 A CA -0.119 51.921 52.037 0.006 0.000 0.723 149 A CB 1.102 20.115 19.000 0.023 0.000 1.313 149 A HN 2.167 nan 8.150 nan 0.000 0.411 150 L N -2.264 118.979 121.223 0.035 0.000 2.502 150 L HA 1.084 5.417 4.340 -0.012 0.000 0.253 150 L C 0.074 177.042 176.870 0.163 0.000 1.070 150 L CA 0.281 55.177 54.840 0.093 0.000 0.871 150 L CB 1.158 43.277 42.059 0.101 0.000 1.487 150 L HN 1.416 nan 8.230 nan 0.000 0.408 151 G N -1.902 107.067 108.800 0.281 0.000 2.894 151 G HA2 0.499 4.452 3.960 -0.012 0.000 0.164 151 G HA3 0.499 4.452 3.960 -0.012 0.000 0.164 151 G C -1.301 173.874 174.900 0.459 0.000 1.180 151 G CA 0.080 45.438 45.100 0.431 0.000 0.997 151 G HN 1.241 nan 8.290 nan 0.000 0.572 152 c N 0.542 119.332 118.600 0.317 0.000 2.307 152 c HA 0.277 4.840 4.570 -0.012 0.000 0.386 152 c C -0.174 174.018 174.090 0.171 0.000 0.691 152 c CA -0.918 55.521 56.329 0.183 0.000 0.872 152 c CB -1.519 41.036 42.510 0.074 0.000 1.266 152 c HN 0.832 nan 8.230 nan 0.000 0.694 153 L N 3.364 124.693 121.223 0.177 0.000 2.654 153 L HA 0.322 4.655 4.340 -0.012 0.000 0.271 153 L C -0.191 176.756 176.870 0.128 0.000 1.169 153 L CA 0.773 55.718 54.840 0.174 0.000 0.947 153 L CB 0.568 42.749 42.059 0.204 0.000 1.232 153 L HN 0.402 nan 8.230 nan 0.000 0.486 154 V N 6.623 126.599 119.914 0.104 0.000 2.334 154 V HA 0.278 4.391 4.120 -0.012 0.000 0.267 154 V C 0.212 176.376 176.094 0.116 0.000 1.040 154 V CA -0.361 61.957 62.300 0.030 0.000 0.866 154 V CB 1.139 32.935 31.823 -0.045 0.000 1.019 154 V HN 0.692 nan 8.190 nan 0.000 0.468 155 K N 3.078 123.524 120.400 0.077 0.000 2.259 155 K HA 0.445 4.758 4.320 -0.012 0.000 0.252 155 K C -0.571 176.131 176.600 0.169 0.000 0.936 155 K CA -0.576 55.807 56.287 0.160 0.000 0.810 155 K CB 1.062 33.675 32.500 0.187 0.000 1.143 155 K HN 0.620 nan 8.250 nan 0.000 0.427 156 D N 2.252 122.766 120.400 0.190 0.000 2.746 156 D HA -0.226 4.407 4.640 -0.012 0.000 0.241 156 D C -1.305 175.078 176.300 0.137 0.000 1.140 156 D CA 1.242 55.310 54.000 0.113 0.000 0.707 156 D CB -1.237 39.614 40.800 0.085 0.000 1.034 156 D HN 0.477 nan 8.370 nan 0.000 0.423 157 Y N -1.585 118.743 120.300 0.046 0.000 2.570 157 Y HA 0.795 5.338 4.550 -0.012 0.000 0.345 157 Y C -1.241 174.780 175.900 0.202 0.000 1.014 157 Y CA -1.765 56.318 58.100 -0.028 0.000 1.063 157 Y CB 1.522 39.787 38.460 -0.324 0.000 1.272 157 Y HN -0.057 nan 8.280 nan 0.000 0.477 158 F N 4.034 124.031 119.950 0.078 0.000 2.608 158 F HA 0.759 5.279 4.527 -0.012 0.000 0.309 158 F C -2.844 173.180 175.800 0.374 0.000 1.103 158 F CA -2.055 56.043 58.000 0.163 0.000 0.954 158 F CB 2.593 41.652 39.000 0.098 0.000 1.267 158 F HN 0.494 nan 8.300 nan 0.000 0.444 159 P HA 0.255 nan 4.420 nan 0.000 0.338 159 P C -1.090 176.034 177.300 -0.293 0.000 1.273 159 P CA -0.357 62.174 63.100 -0.949 0.000 0.778 159 P CB 0.980 32.059 31.700 -1.034 0.000 1.452 160 E N 0.400 120.293 120.200 -0.512 0.000 2.413 160 E HA 0.143 4.486 4.350 -0.012 0.000 0.263 160 E C -1.687 174.848 176.600 -0.108 0.000 1.015 160 E CA -0.317 55.872 56.400 -0.352 0.000 0.916 160 E CB -0.240 29.200 29.700 -0.434 0.000 0.947 160 E HN 0.392 nan 8.360 nan 0.000 0.440 161 P HA 0.390 nan 4.420 nan 0.000 0.353 161 P C -0.651 176.666 177.300 0.029 0.000 1.120 161 P CA -0.394 62.712 63.100 0.009 0.000 0.767 161 P CB 0.684 32.364 31.700 -0.034 0.000 1.473 162 V N -4.812 115.050 119.914 -0.085 0.000 3.165 162 V HA 0.914 5.027 4.120 -0.012 0.000 0.307 162 V C -0.918 175.133 176.094 -0.072 0.000 1.281 162 V CA -0.644 61.571 62.300 -0.143 0.000 1.056 162 V CB 1.084 32.675 31.823 -0.387 0.000 1.178 162 V HN 0.506 nan 8.190 nan 0.000 0.475 163 T N 0.699 115.211 114.554 -0.070 0.000 3.348 163 T HA 0.515 4.858 4.350 -0.012 0.000 0.328 163 T C -0.969 173.714 174.700 -0.028 0.000 0.913 163 T CA -0.202 61.878 62.100 -0.033 0.000 1.043 163 T CB 1.058 69.908 68.868 -0.030 0.000 1.021 163 T HN 0.806 nan 8.240 nan 0.000 0.461 164 V N 3.281 123.205 119.914 0.018 0.000 2.266 164 V HA 0.436 4.549 4.120 -0.012 0.000 0.266 164 V C 0.796 176.992 176.094 0.169 0.000 1.036 164 V CA -0.808 61.522 62.300 0.049 0.000 0.828 164 V CB 0.276 32.170 31.823 0.118 0.000 1.081 164 V HN 0.944 nan 8.190 nan 0.000 0.449 165 S N 2.031 117.789 115.700 0.096 0.000 2.671 165 S HA 0.691 5.154 4.470 -0.012 0.000 0.272 165 S C -1.140 173.609 174.600 0.249 0.000 1.174 165 S CA -0.447 57.884 58.200 0.219 0.000 1.004 165 S CB 1.231 64.489 63.200 0.096 0.000 1.077 165 S HN 0.470 nan 8.310 nan 0.000 0.553 166 W N 0.432 121.724 121.300 -0.014 0.000 2.802 166 W HA 0.549 5.202 4.660 -0.012 0.000 0.331 166 W C -0.027 176.485 176.519 -0.012 0.000 1.021 166 W CA -0.905 56.437 57.345 -0.005 0.000 1.259 166 W CB -0.309 29.154 29.460 0.005 0.000 1.323 166 W HN 0.986 nan 8.180 nan 0.000 0.432 167 N N 1.800 120.568 118.700 0.114 0.000 2.829 167 N HA -0.274 4.459 4.740 -0.012 0.000 0.250 167 N C 0.508 176.040 175.510 0.036 0.000 1.090 167 N CA 0.806 53.892 53.050 0.059 0.000 0.781 167 N CB -1.085 37.444 38.487 0.069 0.000 1.124 167 N HN 0.469 nan 8.380 nan 0.000 0.559 168 S N -1.122 114.596 115.700 0.029 0.000 3.561 168 S HA -0.191 4.272 4.470 -0.012 0.000 0.318 168 S C 0.909 175.532 174.600 0.038 0.000 1.181 168 S CA 1.888 60.101 58.200 0.021 0.000 0.916 168 S CB -1.674 61.528 63.200 0.003 0.000 0.966 168 S HN 1.688 nan 8.310 nan 0.000 0.550 169 G N -0.349 108.494 108.800 0.071 0.000 2.272 169 G HA2 -0.006 3.947 3.960 -0.012 0.000 0.280 169 G HA3 -0.006 3.947 3.960 -0.012 0.000 0.280 169 G C 0.504 175.423 174.900 0.032 0.000 1.067 169 G CA 0.701 45.837 45.100 0.061 0.000 0.902 169 G HN 1.880 nan 8.290 nan 0.000 0.500 170 A N -0.674 122.164 122.820 0.031 0.000 2.307 170 A HA 0.689 5.002 4.320 -0.012 0.000 0.218 170 A C 0.640 178.225 177.584 0.002 0.000 1.228 170 A CA 0.712 52.755 52.037 0.010 0.000 0.857 170 A CB 0.447 19.449 19.000 0.004 0.000 0.897 170 A HN 1.398 nan 8.150 nan 0.000 0.495 171 L N -0.582 120.646 121.223 0.008 0.000 3.992 171 L HA 0.256 4.589 4.340 -0.012 0.000 0.266 171 L C -1.828 175.036 176.870 -0.011 0.000 1.014 171 L CA 0.462 55.297 54.840 -0.008 0.000 1.217 171 L CB 0.870 42.919 42.059 -0.017 0.000 1.997 171 L HN 0.025 nan 8.230 nan 0.000 0.604 172 T N 2.114 116.645 114.554 -0.037 0.000 3.829 172 T HA 0.557 4.900 4.350 -0.012 0.000 0.332 172 T C -0.903 173.728 174.700 -0.116 0.000 0.845 172 T CA -0.467 61.584 62.100 -0.082 0.000 1.010 172 T CB 1.332 70.167 68.868 -0.054 0.000 1.051 172 T HN 0.615 nan 8.240 nan 0.000 0.465 173 S N 0.662 116.278 115.700 -0.139 0.000 2.566 173 S HA 0.741 5.204 4.470 -0.012 0.000 0.273 173 S C 0.582 175.085 174.600 -0.162 0.000 1.157 173 S CA -0.308 57.807 58.200 -0.141 0.000 0.938 173 S CB 1.721 64.867 63.200 -0.091 0.000 1.087 173 S HN 1.653 nan 8.310 nan 0.000 0.474 174 G N 0.639 109.316 108.800 -0.206 0.000 2.164 174 G HA2 -0.104 3.849 3.960 -0.012 0.000 0.212 174 G HA3 -0.104 3.849 3.960 -0.012 0.000 0.212 174 G C -0.358 174.371 174.900 -0.285 0.000 1.031 174 G CA -0.122 44.864 45.100 -0.191 0.000 0.730 174 G HN 1.336 nan 8.290 nan 0.000 0.501 175 V N 1.142 120.781 119.914 -0.459 0.000 2.680 175 V HA 0.750 4.863 4.120 -0.012 0.000 0.309 175 V C -0.267 175.422 176.094 -0.674 0.000 1.052 175 V CA -1.071 60.940 62.300 -0.482 0.000 0.908 175 V CB 2.025 33.577 31.823 -0.451 0.000 1.001 175 V HN 0.372 nan 8.190 nan 0.000 0.431 176 H N 1.484 120.398 119.070 -0.259 0.000 2.924 176 H HA 0.378 4.927 4.556 -0.012 0.000 0.333 176 H C -0.770 174.324 175.328 -0.390 0.000 0.979 176 H CA -0.426 55.395 56.048 -0.379 0.000 1.326 176 H CB 2.233 31.647 29.762 -0.580 0.000 1.600 176 H HN 0.587 nan 8.280 nan 0.000 0.520 177 T N 4.818 119.269 114.554 -0.172 0.000 2.733 177 T HA 0.271 4.614 4.350 -0.012 0.000 0.294 177 T C 0.369 174.980 174.700 -0.148 0.000 0.956 177 T CA -0.431 61.629 62.100 -0.067 0.000 0.987 177 T CB -0.039 68.848 68.868 0.033 0.000 0.920 177 T HN 0.172 nan 8.240 nan 0.000 0.470 178 F N 4.705 124.722 119.950 0.112 0.000 2.399 178 F HA 0.326 4.846 4.527 -0.012 0.000 0.342 178 F C -1.477 174.377 175.800 0.089 0.000 1.106 178 F CA -2.535 55.519 58.000 0.090 0.000 1.196 178 F CB 0.242 39.291 39.000 0.081 0.000 1.163 178 F HN 0.341 nan 8.300 nan 0.000 0.547 179 P HA -0.014 nan 4.420 nan 0.000 0.261 179 P C -0.447 176.984 177.300 0.220 0.000 1.173 179 P CA -0.098 63.113 63.100 0.185 0.000 0.760 179 P CB 0.212 32.003 31.700 0.152 0.000 0.783 180 A N 3.514 126.457 122.820 0.204 0.000 2.536 180 A HA 0.214 4.527 4.320 -0.012 0.000 0.234 180 A C 0.037 177.774 177.584 0.254 0.000 1.076 180 A CA 0.018 52.208 52.037 0.255 0.000 0.769 180 A CB 0.118 19.277 19.000 0.267 0.000 1.020 180 A HN 0.466 nan 8.150 nan 0.000 0.508 181 V N 2.288 122.355 119.914 0.255 0.000 2.656 181 V HA 0.492 4.605 4.120 -0.012 0.000 0.307 181 V C -0.777 175.401 176.094 0.140 0.000 1.051 181 V CA -0.801 61.608 62.300 0.183 0.000 0.893 181 V CB 1.677 33.566 31.823 0.110 0.000 0.999 181 V HN 0.979 nan 8.190 nan 0.000 0.426 182 L N 6.860 128.111 121.223 0.046 0.000 2.315 182 L HA 0.455 4.788 4.340 -0.012 0.000 0.283 182 L C 0.188 176.994 176.870 -0.106 0.000 1.089 182 L CA 0.663 55.406 54.840 -0.162 0.000 0.833 182 L CB 0.864 42.804 42.059 -0.198 0.000 1.170 182 L HN 0.733 nan 8.230 nan 0.000 0.442 183 Q N 2.529 122.255 119.800 -0.123 0.000 2.227 183 Q HA 0.240 4.573 4.340 -0.012 0.000 0.245 183 Q C 1.307 177.257 176.000 -0.084 0.000 0.926 183 Q CA 0.171 55.932 55.803 -0.070 0.000 0.895 183 Q CB 1.219 29.932 28.738 -0.042 0.000 1.230 183 Q HN 0.861 nan 8.270 nan 0.000 0.450 184 S N 0.134 115.801 115.700 -0.055 0.000 2.423 184 S HA -0.242 4.221 4.470 -0.012 0.000 0.238 184 S C 1.783 176.343 174.600 -0.066 0.000 1.028 184 S CA 1.745 59.913 58.200 -0.053 0.000 1.000 184 S CB -0.459 62.720 63.200 -0.035 0.000 0.797 184 S HN 0.717 nan 8.310 nan 0.000 0.487 185 S N 0.553 116.212 115.700 -0.068 0.000 2.522 185 S HA 0.393 4.856 4.470 -0.012 0.000 0.227 185 S C 1.680 176.211 174.600 -0.116 0.000 0.986 185 S CA 0.589 58.744 58.200 -0.074 0.000 0.929 185 S CB -0.653 62.516 63.200 -0.052 0.000 0.769 185 S HN 1.567 nan 8.310 nan 0.000 0.529 186 G N 0.422 109.134 108.800 -0.147 0.000 2.175 186 G HA2 -0.156 3.797 3.960 -0.012 0.000 0.244 186 G HA3 -0.156 3.797 3.960 -0.012 0.000 0.244 186 G C -0.130 174.628 174.900 -0.236 0.000 0.982 186 G CA 0.131 45.105 45.100 -0.210 0.000 0.641 186 G HN 0.417 nan 8.290 nan 0.000 0.527 187 L N 0.025 121.144 121.223 -0.172 0.000 2.344 187 L HA 0.654 4.987 4.340 -0.012 0.000 0.272 187 L C 0.773 177.511 176.870 -0.219 0.000 1.035 187 L CA -1.059 53.713 54.840 -0.113 0.000 0.807 187 L CB 0.548 42.581 42.059 -0.043 0.000 1.237 187 L HN 0.119 nan 8.230 nan 0.000 0.442 188 Y N 0.128 120.267 120.300 -0.267 0.000 2.408 188 Y HA 0.480 5.023 4.550 -0.012 0.000 0.324 188 Y C 0.727 176.520 175.900 -0.179 0.000 1.302 188 Y CA -0.171 57.751 58.100 -0.298 0.000 1.384 188 Y CB 1.523 39.653 38.460 -0.549 0.000 1.367 188 Y HN 0.570 nan 8.280 nan 0.000 0.525 189 S N 1.281 117.138 115.700 0.262 0.000 2.563 189 S HA 0.656 5.119 4.470 -0.012 0.000 0.279 189 S C -1.969 172.815 174.600 0.307 0.000 1.155 189 S CA -0.713 57.676 58.200 0.316 0.000 0.928 189 S CB 0.191 63.503 63.200 0.187 0.000 1.107 189 S HN 0.623 nan 8.310 nan 0.000 0.462 190 L N 1.827 123.238 121.223 0.314 0.000 2.403 190 L HA 1.052 5.385 4.340 -0.012 0.000 0.253 190 L C -0.463 176.545 176.870 0.230 0.000 1.045 190 L CA -0.644 54.352 54.840 0.259 0.000 0.845 190 L CB 1.517 43.736 42.059 0.267 0.000 1.447 190 L HN 0.626 nan 8.230 nan 0.000 0.411 191 S N -0.711 115.162 115.700 0.288 0.000 2.599 191 S HA 0.878 5.341 4.470 -0.012 0.000 0.287 191 S C -0.562 174.294 174.600 0.428 0.000 1.105 191 S CA -0.208 58.176 58.200 0.307 0.000 0.899 191 S CB 1.481 64.826 63.200 0.240 0.000 1.100 191 S HN 1.197 nan 8.310 nan 0.000 0.482 192 S N 0.409 116.335 115.700 0.378 0.000 2.537 192 S HA 0.835 5.298 4.470 -0.012 0.000 0.301 192 S C -0.648 174.176 174.600 0.373 0.000 1.092 192 S CA -0.419 58.008 58.200 0.378 0.000 1.048 192 S CB 0.773 64.273 63.200 0.501 0.000 1.053 192 S HN 1.865 nan 8.310 nan 0.000 0.501 193 V N 1.080 121.103 119.914 0.181 0.000 2.932 193 V HA 0.900 5.013 4.120 -0.012 0.000 0.307 193 V C -0.921 175.076 176.094 -0.161 0.000 1.147 193 V CA -0.806 61.548 62.300 0.091 0.000 0.951 193 V CB 1.058 33.034 31.823 0.255 0.000 1.031 193 V HN 0.839 nan 8.190 nan 0.000 0.426 194 V N 2.782 122.544 119.914 -0.253 0.000 2.638 194 V HA 0.648 4.761 4.120 -0.012 0.000 0.306 194 V C 0.140 176.155 176.094 -0.133 0.000 1.052 194 V CA 0.158 62.278 62.300 -0.300 0.000 0.885 194 V CB 2.421 33.905 31.823 -0.565 0.000 0.999 194 V HN 1.140 nan 8.190 nan 0.000 0.424 195 T N 6.802 121.306 114.554 -0.084 0.000 2.737 195 T HA 0.516 4.859 4.350 -0.012 0.000 0.296 195 T C -0.321 174.355 174.700 -0.039 0.000 0.922 195 T CA -0.062 62.016 62.100 -0.036 0.000 1.079 195 T CB 0.558 69.419 68.868 -0.011 0.000 0.892 195 T HN 1.006 nan 8.240 nan 0.000 0.514 196 V N 2.305 122.206 119.914 -0.023 0.000 2.760 196 V HA 0.621 4.734 4.120 -0.012 0.000 0.309 196 V C -2.773 173.319 176.094 -0.003 0.000 1.077 196 V CA -3.189 59.112 62.300 0.002 0.000 0.910 196 V CB 1.589 33.432 31.823 0.034 0.000 1.008 196 V HN 0.479 nan 8.190 nan 0.000 0.424 197 P HA -0.017 nan 4.420 nan 0.000 0.263 197 P C 0.949 178.245 177.300 -0.007 0.000 1.168 197 P CA 0.614 63.720 63.100 0.011 0.000 0.759 197 P CB 0.879 32.597 31.700 0.030 0.000 0.782 198 S N 2.011 117.706 115.700 -0.008 0.000 2.368 198 S HA -0.088 4.375 4.470 -0.012 0.000 0.224 198 S C 1.699 176.289 174.600 -0.017 0.000 1.029 198 S CA 1.516 59.705 58.200 -0.017 0.000 0.988 198 S CB -0.283 62.911 63.200 -0.010 0.000 0.838 198 S HN 0.489 nan 8.310 nan 0.000 0.462 199 S N 0.566 116.264 115.700 -0.003 0.000 2.558 199 S HA 0.172 4.635 4.470 -0.012 0.000 0.217 199 S C 0.883 175.491 174.600 0.012 0.000 0.975 199 S CA 0.046 58.247 58.200 0.003 0.000 0.912 199 S CB 0.161 63.367 63.200 0.008 0.000 0.776 199 S HN 0.398 nan 8.310 nan 0.000 0.526 200 S N 2.159 117.869 115.700 0.018 0.000 3.940 200 S HA 0.411 4.874 4.470 -0.012 0.000 0.210 200 S C -0.338 174.241 174.600 -0.035 0.000 1.419 200 S CA -0.501 57.729 58.200 0.049 0.000 0.912 200 S CB -0.708 62.552 63.200 0.100 0.000 1.489 200 S HN 0.283 nan 8.310 nan 0.000 0.469 201 L N 2.481 123.669 121.223 -0.059 0.000 2.282 201 L HA 0.514 4.847 4.340 -0.012 0.000 0.288 201 L C 1.286 178.097 176.870 -0.099 0.000 1.033 201 L CA -0.482 54.262 54.840 -0.160 0.000 0.807 201 L CB 1.221 43.220 42.059 -0.100 0.000 1.209 201 L HN 0.624 nan 8.230 nan 0.000 0.423 202 G N 1.967 110.629 108.800 -0.230 0.000 2.283 202 G HA2 -0.294 3.659 3.960 -0.012 0.000 0.280 202 G HA3 -0.294 3.659 3.960 -0.012 0.000 0.280 202 G C 0.573 175.631 174.900 0.263 0.000 1.029 202 G CA 0.813 45.955 45.100 0.070 0.000 0.840 202 G HN 0.680 nan 8.290 nan 0.000 0.505 203 T N -1.930 112.861 114.554 0.396 0.000 3.054 203 T HA 0.381 4.724 4.350 -0.012 0.000 0.255 203 T C 1.403 176.200 174.700 0.163 0.000 1.035 203 T CA 1.073 63.315 62.100 0.235 0.000 0.941 203 T CB 0.610 69.580 68.868 0.170 0.000 1.026 203 T HN 0.533 nan 8.240 nan 0.000 0.533 204 Q N -0.498 119.369 119.800 0.113 0.000 2.378 204 Q HA 0.039 4.372 4.340 -0.012 0.000 0.184 204 Q C 1.138 176.970 176.000 -0.281 0.000 0.715 204 Q CA 0.840 56.561 55.803 -0.138 0.000 0.903 204 Q CB 0.878 29.514 28.738 -0.171 0.000 1.266 204 Q HN 0.502 nan 8.270 nan 0.000 0.415 205 T N -2.960 111.168 114.554 -0.710 0.000 3.498 205 T HA 0.103 4.446 4.350 -0.012 0.000 0.159 205 T C -0.787 173.765 174.700 -0.246 0.000 0.832 205 T CA 0.205 62.042 62.100 -0.438 0.000 0.896 205 T CB -0.176 68.492 68.868 -0.334 0.000 1.098 205 T HN 0.215 nan 8.240 nan 0.000 0.281 206 Y N 3.431 123.793 120.300 0.104 0.000 2.986 206 Y HA 0.002 4.545 4.550 -0.012 0.000 0.200 206 Y C -0.523 175.502 175.900 0.208 0.000 1.324 206 Y CA -0.639 57.564 58.100 0.172 0.000 0.825 206 Y CB -2.088 36.456 38.460 0.140 0.000 1.251 206 Y HN 0.374 nan 8.280 nan 0.000 0.413 207 I N 1.442 122.189 120.570 0.296 0.000 2.447 207 I HA 0.195 4.358 4.170 -0.012 0.000 0.287 207 I C 0.344 176.390 176.117 -0.119 0.000 1.023 207 I CA -1.348 60.014 61.300 0.104 0.000 1.083 207 I CB 1.295 39.311 38.000 0.027 0.000 1.245 207 I HN 0.657 nan 8.210 nan 0.000 0.434 208 c N 7.106 125.359 118.600 -0.579 0.000 2.662 208 c HA 0.228 4.791 4.570 -0.012 0.000 0.420 208 c C 0.498 174.152 174.090 -0.726 0.000 1.314 208 c CA 0.022 55.519 56.329 -1.388 0.000 1.963 208 c CB -0.617 41.152 42.510 -1.235 0.000 2.686 208 c HN 0.914 nan 8.230 nan 0.000 0.609 209 N N 4.169 122.440 118.700 -0.716 0.000 2.519 209 N HA 0.564 5.297 4.740 -0.012 0.000 0.286 209 N C -1.355 174.006 175.510 -0.250 0.000 1.079 209 N CA -0.439 52.410 53.050 -0.335 0.000 0.878 209 N CB 1.528 39.905 38.487 -0.184 0.000 1.375 209 N HN 0.571 nan 8.380 nan 0.000 0.514 210 V N 2.708 122.504 119.914 -0.196 0.000 2.881 210 V HA 0.583 4.696 4.120 -0.012 0.000 0.316 210 V C -0.128 175.908 176.094 -0.098 0.000 1.070 210 V CA -0.793 61.418 62.300 -0.148 0.000 0.976 210 V CB 2.052 33.776 31.823 -0.164 0.000 1.038 210 V HN 0.703 nan 8.190 nan 0.000 0.446 211 N N 0.770 119.424 118.700 -0.077 0.000 2.396 211 N HA 0.414 5.147 4.740 -0.012 0.000 0.275 211 N C -2.087 173.425 175.510 0.004 0.000 1.218 211 N CA -0.440 52.586 53.050 -0.040 0.000 0.812 211 N CB 2.403 40.866 38.487 -0.039 0.000 1.592 211 N HN 0.888 nan 8.380 nan 0.000 0.480 212 H N 1.497 120.508 119.070 -0.099 0.000 3.275 212 H HA 0.227 4.776 4.556 -0.012 0.000 0.326 212 H C 0.335 175.636 175.328 -0.045 0.000 1.096 212 H CA -0.425 55.567 56.048 -0.093 0.000 1.579 212 H CB 1.151 30.853 29.762 -0.100 0.000 1.834 212 H HN 0.693 nan 8.280 nan 0.000 0.510 213 K N 4.787 124.983 120.400 -0.340 0.000 1.969 213 K HA -0.000 4.313 4.320 -0.012 0.000 0.216 213 K C -1.033 175.361 176.600 -0.343 0.000 1.048 213 K CA 2.006 58.130 56.287 -0.271 0.000 0.948 213 K CB -0.882 31.510 32.500 -0.180 0.000 0.726 213 K HN 0.488 nan 8.250 nan 0.000 0.442 214 P HA -0.192 nan 4.420 nan 0.000 0.218 214 P C -0.194 177.016 177.300 -0.150 0.000 1.165 214 P CA 1.902 64.848 63.100 -0.256 0.000 0.922 214 P CB -0.157 31.404 31.700 -0.231 0.000 0.794 215 S N -0.997 114.617 115.700 -0.143 0.000 2.475 215 S HA 0.317 4.780 4.470 -0.012 0.000 0.298 215 S C -0.095 174.506 174.600 0.002 0.000 1.119 215 S CA -1.030 57.173 58.200 0.004 0.000 1.085 215 S CB 0.741 64.008 63.200 0.112 0.000 1.028 215 S HN -0.028 nan 8.310 nan 0.000 0.489 216 N N 2.010 120.712 118.700 0.003 0.000 2.468 216 N HA 0.210 4.943 4.740 -0.012 0.000 0.265 216 N C -0.757 174.765 175.510 0.019 0.000 1.199 216 N CA 0.526 53.573 53.050 -0.005 0.000 0.928 216 N CB 0.663 39.145 38.487 -0.008 0.000 1.059 216 N HN 0.611 nan 8.380 nan 0.000 0.467 217 T N 1.956 116.518 114.554 0.013 0.000 3.159 217 T HA 0.266 4.609 4.350 -0.012 0.000 0.343 217 T C -1.121 173.573 174.700 -0.009 0.000 1.364 217 T CA -0.791 61.319 62.100 0.016 0.000 1.102 217 T CB 1.228 70.132 68.868 0.060 0.000 1.263 217 T HN 0.387 nan 8.240 nan 0.000 0.477 218 K N 1.816 122.199 120.400 -0.028 0.000 3.050 218 K HA 0.438 4.751 4.320 -0.012 0.000 0.185 218 K C -0.847 175.715 176.600 -0.063 0.000 1.147 218 K CA -0.553 55.706 56.287 -0.046 0.000 0.916 218 K CB 0.979 33.455 32.500 -0.041 0.000 1.119 218 K HN 0.334 nan 8.250 nan 0.000 0.605 219 V N 1.650 121.516 119.914 -0.080 0.000 2.439 219 V HA 0.096 4.209 4.120 -0.012 0.000 0.271 219 V C 0.127 176.148 176.094 -0.121 0.000 1.040 219 V CA -0.162 62.082 62.300 -0.093 0.000 1.002 219 V CB 0.423 32.183 31.823 -0.104 0.000 1.000 219 V HN 0.504 nan 8.190 nan 0.000 0.477 220 D N 4.332 124.670 120.400 -0.103 0.000 2.225 220 D HA 0.525 5.158 4.640 -0.012 0.000 0.248 220 D C -0.065 176.171 176.300 -0.107 0.000 1.096 220 D CA -0.280 53.649 54.000 -0.118 0.000 0.863 220 D CB 1.778 42.528 40.800 -0.083 0.000 1.156 220 D HN 0.458 nan 8.370 nan 0.000 0.450 221 K N 1.468 121.784 120.400 -0.140 0.000 2.469 221 K HA 0.468 4.781 4.320 -0.012 0.000 0.254 221 K C -1.273 175.286 176.600 -0.068 0.000 0.939 221 K CA -0.665 55.565 56.287 -0.096 0.000 0.812 221 K CB 1.512 33.953 32.500 -0.099 0.000 1.301 221 K HN 0.066 nan 8.250 nan 0.000 0.433 222 K N 0.880 121.275 120.400 -0.009 0.000 2.221 222 K HA 0.749 5.062 4.320 -0.012 0.000 0.243 222 K C -1.126 175.507 176.600 0.054 0.000 0.968 222 K CA -1.102 55.205 56.287 0.034 0.000 0.846 222 K CB 1.957 34.481 32.500 0.040 0.000 1.141 222 K HN 0.351 nan 8.250 nan 0.000 0.434 223 V N -1.978 117.983 119.914 0.077 0.000 2.851 223 V HA 0.728 4.841 4.120 -0.012 0.000 0.307 223 V C -0.908 175.215 176.094 0.049 0.000 1.129 223 V CA -0.652 61.693 62.300 0.074 0.000 0.932 223 V CB 1.532 33.420 31.823 0.109 0.000 1.024 223 V HN 0.931 nan 8.190 nan 0.000 0.426 224 E N 2.106 122.326 120.200 0.033 0.000 2.563 224 E HA 0.282 4.625 4.350 -0.012 0.000 0.292 224 E C -2.785 173.823 176.600 0.012 0.000 1.222 224 E CA -0.820 55.587 56.400 0.011 0.000 1.039 224 E CB 0.654 30.351 29.700 -0.004 0.000 1.115 224 E HN 0.879 nan 8.360 nan 0.000 0.423 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.103 63.100 0.005 0.000 0.800 225 P CB 0.000 31.700 31.700 0.000 0.000 0.726