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 1aug_1_C DATA FIRST_RESID 421 DATA SEQUENCE MEKKVLLTGF DPFGGETVNP SWEAVKRLNG AAEGPASIVS EQVPTVFYKS DATA SEQUENCE LAVLREAIKK HQPDIIICVG QAGGRMQITP ERVAINLNEA RIPDNEGNQP DATA SEQUENCE VGEDISQGGP AAYWTGLPIK RIVEEIKKEG IPAAVSYTAG TFVCNHLFYG DATA SEQUENCE LMDEISRHHP HIRGGFIHIP YIPEQTLQKS APSLSLDHIT KALKIAAVTA DATA SEQUENCE AVHEDDIETG 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 421 M HA 0.000 nan 4.480 nan 0.000 0.227 421 M C 0.000 176.289 176.300 -0.018 0.000 1.140 421 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 421 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 422 E N 2.462 122.653 120.200 -0.015 0.000 2.349 422 E HA 0.163 nan 4.350 nan 0.000 0.290 422 E C -1.703 174.892 176.600 -0.009 0.000 0.901 422 E CA 0.281 56.672 56.400 -0.013 0.000 0.800 422 E CB 1.717 31.411 29.700 -0.010 0.000 1.303 422 E HN 0.221 8.573 8.360 -0.012 0.000 0.397 423 K N 4.697 125.089 120.400 -0.013 0.000 2.274 423 K HA 0.391 nan 4.320 nan 0.000 0.262 423 K C -1.733 174.861 176.600 -0.011 0.000 0.961 423 K CA -2.039 54.243 56.287 -0.008 0.000 0.833 423 K CB 1.940 34.431 32.500 -0.014 0.000 1.102 423 K HN 0.744 8.982 8.250 -0.019 0.000 0.436 424 K N 4.200 124.599 120.400 -0.002 0.000 2.258 424 K HA 0.353 nan 4.320 nan 0.000 0.284 424 K C -1.187 175.397 176.600 -0.026 0.000 1.051 424 K CA -0.974 55.308 56.287 -0.009 0.000 0.923 424 K CB 0.563 33.070 32.500 0.011 0.000 1.046 424 K HN 0.298 8.899 8.250 0.010 -0.345 0.474 425 V N 8.269 128.154 119.914 -0.049 0.000 2.378 425 V HA 0.531 nan 4.120 nan 0.000 0.288 425 V C -1.710 174.325 176.094 -0.099 0.000 1.016 425 V CA -1.280 60.980 62.300 -0.066 0.000 0.840 425 V CB 1.696 33.481 31.823 -0.064 0.000 0.994 425 V HN 0.772 8.930 8.190 -0.053 0.000 0.431 426 L N 7.431 128.590 121.223 -0.106 0.000 2.275 426 L HA 0.845 nan 4.340 nan 0.000 0.288 426 L C -2.104 174.693 176.870 -0.123 0.000 1.046 426 L CA -0.933 53.823 54.840 -0.141 0.000 0.805 426 L CB 1.629 43.617 42.059 -0.118 0.000 1.193 426 L HN 0.434 8.612 8.230 -0.086 0.000 0.426 427 L N 5.238 126.387 121.223 -0.125 0.000 2.346 427 L HA 0.692 nan 4.340 nan 0.000 0.276 427 L C -1.625 175.192 176.870 -0.089 0.000 1.006 427 L CA -1.455 53.316 54.840 -0.115 0.000 0.817 427 L CB 2.740 44.734 42.059 -0.107 0.000 1.272 427 L HN 0.655 8.802 8.230 -0.138 0.000 0.421 428 T N -1.095 113.386 114.554 -0.122 0.000 2.908 428 T HA 0.802 nan 4.350 nan 0.000 0.290 428 T C -0.975 173.660 174.700 -0.107 0.000 1.034 428 T CA -2.713 59.319 62.100 -0.112 0.000 1.010 428 T CB 3.110 71.847 68.868 -0.218 0.000 1.068 428 T HN 0.282 8.419 8.240 -0.172 0.000 0.481 429 G N 0.848 109.660 108.800 0.020 0.000 2.619 429 G HA2 0.763 nan 3.960 nan 0.000 0.296 429 G HA3 0.763 nan 3.960 nan 0.000 0.296 429 G C -3.033 171.871 174.900 0.006 0.000 1.334 429 G CA -1.013 44.153 45.100 0.110 0.000 0.934 429 G HN -0.283 8.047 8.290 0.067 0.000 0.476 430 F N -0.922 119.100 119.950 0.120 0.000 2.378 430 F HA 0.536 nan 4.527 nan 0.000 0.325 430 F C -0.425 175.406 175.800 0.052 0.000 1.097 430 F CA -0.220 57.806 58.000 0.044 0.000 1.079 430 F CB 2.381 41.413 39.000 0.053 0.000 1.240 430 F HN 0.425 8.975 8.300 0.418 0.000 0.519 431 D N 0.611 121.134 120.400 0.205 0.000 2.414 431 D HA 0.038 nan 4.640 nan 0.000 0.251 431 D C -1.480 174.950 176.300 0.217 0.000 1.252 431 D CA -2.042 52.023 54.000 0.109 0.000 0.999 431 D CB -0.749 40.060 40.800 0.014 0.000 1.093 431 D HN -0.351 8.167 8.370 0.247 0.000 0.515 432 P HA 0.075 nan 4.420 nan 0.000 0.274 432 P C -1.954 175.516 177.300 0.283 0.000 1.231 432 P CA -0.051 63.181 63.100 0.221 0.000 0.790 432 P CB 0.633 32.425 31.700 0.154 0.000 0.951 433 F N 0.060 120.059 119.950 0.081 0.000 2.686 433 F HA 0.071 nan 4.527 nan 0.000 0.311 433 F C -0.796 175.042 175.800 0.063 0.000 1.128 433 F CA -0.325 57.717 58.000 0.071 0.000 0.946 433 F CB 3.256 42.302 39.000 0.076 0.000 1.336 433 F HN -0.247 8.219 8.300 0.276 0.000 0.457 434 G N 2.303 110.446 108.800 -1.095 0.000 2.395 434 G HA2 -0.451 nan 3.960 nan 0.000 0.292 434 G HA3 -0.451 nan 3.960 nan 0.000 0.292 434 G C 0.151 174.767 174.900 -0.474 0.000 0.953 434 G CA 0.907 45.399 45.100 -1.014 0.000 1.207 434 G HN 0.772 8.665 8.290 -0.662 0.000 0.503 435 G N -0.468 108.176 108.800 -0.259 0.000 2.956 435 G HA2 -0.428 nan 3.960 nan 0.000 0.210 435 G HA3 -0.428 nan 3.960 nan 0.000 0.210 435 G C -0.145 174.699 174.900 -0.094 0.000 1.316 435 G CA -0.049 44.962 45.100 -0.147 0.000 0.819 435 G HN -0.099 8.057 8.290 -0.223 0.000 0.544 436 E N 1.814 121.961 120.200 -0.089 0.000 2.492 436 E HA -0.070 nan 4.350 nan 0.000 0.266 436 E C -0.114 176.494 176.600 0.014 0.000 1.047 436 E CA 0.617 57.006 56.400 -0.018 0.000 0.968 436 E CB 0.311 30.036 29.700 0.041 0.000 0.960 436 E HN -0.146 8.055 8.360 -0.144 0.074 0.452 437 T N -3.565 111.007 114.554 0.030 0.000 3.023 437 T HA 0.051 nan 4.350 nan 0.000 0.253 437 T C -1.159 173.590 174.700 0.081 0.000 1.038 437 T CA 0.241 62.369 62.100 0.046 0.000 0.962 437 T CB 0.333 69.219 68.868 0.030 0.000 1.018 437 T HN 0.243 8.494 8.240 0.019 0.000 0.521 438 V N -2.556 117.418 119.914 0.099 0.000 2.808 438 V HA 0.271 nan 4.120 nan 0.000 0.308 438 V C -1.675 174.525 176.094 0.177 0.000 1.099 438 V CA -1.518 60.862 62.300 0.134 0.000 0.920 438 V CB 2.683 34.568 31.823 0.104 0.000 1.014 438 V HN -0.756 7.436 8.190 0.091 0.052 0.425 439 N N 2.957 121.794 118.700 0.228 0.000 2.511 439 N HA 0.476 nan 4.740 nan 0.000 0.249 439 N C -0.513 175.143 175.510 0.244 0.000 0.971 439 N CA -3.675 49.532 53.050 0.261 0.000 0.938 439 N CB 2.274 40.950 38.487 0.315 0.000 1.131 439 N HN 0.208 8.739 8.380 0.251 0.000 0.505 440 P HA -0.308 nan 4.420 nan 0.000 0.217 440 P C 1.020 178.399 177.300 0.132 0.000 1.148 440 P CA 2.520 65.706 63.100 0.143 0.000 0.834 440 P CB 0.217 32.004 31.700 0.145 0.000 0.783 441 S N -1.799 114.014 115.700 0.187 0.000 2.383 441 S HA -0.309 nan 4.470 nan 0.000 0.227 441 S C 1.693 176.399 174.600 0.176 0.000 1.026 441 S CA 3.720 62.015 58.200 0.158 0.000 0.981 441 S CB -0.430 62.898 63.200 0.214 0.000 0.818 441 S HN 0.002 8.727 8.310 0.230 -0.277 0.472 442 W N 2.981 124.311 121.300 0.050 0.000 2.409 442 W HA -0.187 nan 4.660 nan 0.000 0.299 442 W C 0.952 177.478 176.519 0.012 0.000 1.203 442 W CA 2.440 59.796 57.345 0.019 0.000 1.298 442 W CB 0.491 29.977 29.460 0.043 0.000 1.127 442 W HN -0.851 7.581 8.180 0.420 0.000 0.528 443 E N -1.366 118.746 120.200 -0.147 0.000 2.085 443 E HA -0.470 nan 4.350 nan 0.000 0.194 443 E C 2.268 178.709 176.600 -0.265 0.000 0.994 443 E CA 3.007 59.251 56.400 -0.260 0.000 0.801 443 E CB -0.795 28.864 29.700 -0.068 0.000 0.743 443 E HN -0.345 8.072 8.360 0.095 0.000 0.453 444 A N -2.272 120.455 122.820 -0.155 0.000 1.872 444 A HA -0.116 nan 4.320 nan 0.000 0.214 444 A C 2.560 180.026 177.584 -0.197 0.000 1.187 444 A CA 2.830 54.784 52.037 -0.139 0.000 0.614 444 A CB -0.316 18.643 19.000 -0.068 0.000 0.826 444 A HN -0.255 7.848 8.150 -0.078 0.000 0.442 445 V N -4.683 115.101 119.914 -0.218 0.000 2.548 445 V HA -0.204 nan 4.120 nan 0.000 0.249 445 V C 2.013 177.886 176.094 -0.368 0.000 1.055 445 V CA 2.612 64.780 62.300 -0.220 0.000 1.065 445 V CB -0.887 30.872 31.823 -0.107 0.000 0.681 445 V HN -0.382 7.707 8.190 -0.169 0.000 0.462 446 K N 1.212 121.176 120.400 -0.725 0.000 2.103 446 K HA -0.310 nan 4.320 nan 0.000 0.207 446 K C 1.961 178.316 176.600 -0.407 0.000 1.048 446 K CA 3.471 59.259 56.287 -0.832 0.000 0.930 446 K CB -0.139 31.553 32.500 -1.346 0.000 0.716 446 K HN 0.397 8.120 8.250 -0.877 0.000 0.444 447 R N -3.106 117.204 120.500 -0.316 0.000 2.313 447 R HA -0.069 nan 4.340 nan 0.000 0.199 447 R C 0.651 176.861 176.300 -0.150 0.000 0.958 447 R CA 1.784 57.766 56.100 -0.198 0.000 1.047 447 R CB -0.772 29.430 30.300 -0.163 0.000 0.955 447 R HN -0.558 7.497 8.270 -0.339 0.012 0.481 448 L N -1.145 119.982 121.223 -0.159 0.000 2.640 448 L HA 0.154 nan 4.340 nan 0.000 0.230 448 L C -1.182 175.623 176.870 -0.108 0.000 1.123 448 L CA -1.392 53.377 54.840 -0.119 0.000 0.900 448 L CB -0.395 41.596 42.059 -0.113 0.000 1.146 448 L HN -0.199 7.726 8.230 -0.202 0.183 0.484 449 N N -0.154 118.473 118.700 -0.121 0.000 2.440 449 N HA -0.286 nan 4.740 nan 0.000 0.265 449 N C 0.699 176.171 175.510 -0.064 0.000 1.239 449 N CA 2.049 55.045 53.050 -0.090 0.000 0.909 449 N CB 0.298 38.738 38.487 -0.078 0.000 1.066 449 N HN -0.599 7.523 8.380 -0.154 0.166 0.474 450 G N 6.386 115.153 108.800 -0.054 0.000 2.199 450 G HA2 -0.434 nan 3.960 nan 0.000 0.254 450 G HA3 -0.434 nan 3.960 nan 0.000 0.254 450 G C -0.924 173.952 174.900 -0.040 0.000 0.982 450 G CA -0.149 44.929 45.100 -0.038 0.000 0.632 450 G HN 0.680 8.828 8.290 -0.063 0.104 0.529 451 A N 0.985 123.774 122.820 -0.051 0.000 2.445 451 A HA -0.002 nan 4.320 nan 0.000 0.242 451 A C -2.013 175.546 177.584 -0.041 0.000 1.075 451 A CA 0.019 52.028 52.037 -0.047 0.000 0.777 451 A CB 1.073 20.040 19.000 -0.055 0.000 1.013 451 A HN -0.184 7.873 8.150 -0.061 0.056 0.493 452 A N 2.809 125.608 122.820 -0.035 0.000 2.343 452 A HA 0.648 nan 4.320 nan 0.000 0.308 452 A C -1.557 176.008 177.584 -0.031 0.000 1.092 452 A CA -0.409 51.610 52.037 -0.031 0.000 0.751 452 A CB 1.736 20.721 19.000 -0.025 0.000 1.203 452 A HN 0.179 8.309 8.150 -0.034 0.000 0.452 453 E N 3.711 123.891 120.200 -0.032 0.000 2.274 453 E HA 0.243 nan 4.350 nan 0.000 0.269 453 E C -0.363 176.219 176.600 -0.031 0.000 0.891 453 E CA -0.581 55.801 56.400 -0.031 0.000 0.784 453 E CB 2.946 32.626 29.700 -0.033 0.000 1.225 453 E HN 0.339 8.679 8.360 -0.033 0.000 0.412 454 G N 7.913 116.696 108.800 -0.028 0.000 2.634 454 G HA2 -0.335 nan 3.960 nan 0.000 0.309 454 G HA3 -0.335 nan 3.960 nan 0.000 0.309 454 G C -1.912 172.968 174.900 -0.032 0.000 1.265 454 G CA 0.917 45.998 45.100 -0.031 0.000 0.998 454 G HN 0.325 8.600 8.290 -0.026 0.000 0.551 455 P HA -0.025 nan 4.420 nan 0.000 0.230 455 P C -1.524 175.756 177.300 -0.033 0.000 1.158 455 P CA 0.168 63.247 63.100 -0.036 0.000 0.769 455 P CB 0.530 32.203 31.700 -0.045 0.000 0.807 456 A N -1.367 121.432 122.820 -0.035 0.000 2.331 456 A HA 0.428 nan 4.320 nan 0.000 0.283 456 A C -1.800 175.764 177.584 -0.034 0.000 1.142 456 A CA -0.702 51.314 52.037 -0.035 0.000 0.812 456 A CB 1.124 20.099 19.000 -0.040 0.000 1.074 456 A HN -0.042 8.023 8.150 -0.036 0.063 0.497 457 S N 1.865 117.546 115.700 -0.033 0.000 2.552 457 S HA 0.780 nan 4.470 nan 0.000 0.314 457 S C -1.633 172.940 174.600 -0.045 0.000 1.099 457 S CA -2.067 56.113 58.200 -0.032 0.000 1.070 457 S CB 1.271 64.458 63.200 -0.021 0.000 0.998 457 S HN 0.276 8.568 8.310 -0.031 0.000 0.474 458 I N 8.506 129.043 120.570 -0.056 0.000 2.412 458 I HA 0.754 nan 4.170 nan 0.000 0.296 458 I C -1.484 174.575 176.117 -0.097 0.000 0.987 458 I CA -0.815 60.438 61.300 -0.078 0.000 1.180 458 I CB 2.399 40.353 38.000 -0.076 0.000 1.340 458 I HN 0.385 8.565 8.210 -0.050 0.000 0.455 459 V N 2.177 122.003 119.914 -0.147 0.000 2.914 459 V HA 0.645 nan 4.120 nan 0.000 0.314 459 V C -1.938 174.037 176.094 -0.198 0.000 1.084 459 V CA -2.639 59.538 62.300 -0.204 0.000 0.963 459 V CB 3.415 34.994 31.823 -0.408 0.000 1.025 459 V HN 0.994 9.092 8.190 -0.153 0.000 0.432 460 S N 1.657 117.282 115.700 -0.124 0.000 2.538 460 S HA 0.767 nan 4.470 nan 0.000 0.288 460 S C -1.040 173.632 174.600 0.120 0.000 1.108 460 S CA -0.598 57.597 58.200 -0.008 0.000 0.971 460 S CB 2.811 66.002 63.200 -0.014 0.000 1.041 460 S HN 0.058 8.309 8.310 -0.098 0.000 0.483 461 E N 1.997 122.283 120.200 0.143 0.000 2.343 461 E HA 0.320 nan 4.350 nan 0.000 0.270 461 E C -2.050 174.543 176.600 -0.011 0.000 0.895 461 E CA -1.843 54.616 56.400 0.098 0.000 0.767 461 E CB 4.038 33.747 29.700 0.015 0.000 1.248 461 E HN 0.416 8.830 8.360 0.090 0.000 0.440 462 Q N 1.446 121.005 119.800 -0.401 0.000 2.241 462 Q HA 0.470 nan 4.340 nan 0.000 0.254 462 Q C -1.164 174.598 176.000 -0.396 0.000 0.917 462 Q CA -0.832 54.557 55.803 -0.690 0.000 0.919 462 Q CB 1.690 29.626 28.738 -1.336 0.000 1.237 462 Q HN 0.012 8.059 8.270 -0.371 0.000 0.434 463 V N 6.840 126.529 119.914 -0.375 0.000 2.555 463 V HA 0.519 nan 4.120 nan 0.000 0.302 463 V C -2.326 173.679 176.094 -0.147 0.000 1.038 463 V CA -3.584 58.536 62.300 -0.301 0.000 0.887 463 V CB 2.849 34.381 31.823 -0.485 0.000 0.991 463 V HN 0.374 8.312 8.190 -0.420 0.000 0.434 464 P HA 0.164 nan 4.420 nan 0.000 0.275 464 P C -0.727 176.682 177.300 0.181 0.000 1.228 464 P CA -0.948 62.185 63.100 0.056 0.000 0.786 464 P CB 0.409 32.113 31.700 0.007 0.000 0.927 465 T N 5.067 119.690 114.554 0.116 0.000 4.098 465 T HA 0.117 nan 4.350 nan 0.000 0.291 465 T C -1.465 173.054 174.700 -0.301 0.000 1.440 465 T CA 0.699 62.685 62.100 -0.190 0.000 1.164 465 T CB -1.433 67.243 68.868 -0.320 0.000 1.313 465 T HN 0.082 8.652 8.240 0.104 -0.268 0.951 466 V N 3.215 122.963 119.914 -0.277 0.000 2.668 466 V HA 0.527 nan 4.120 nan 0.000 0.304 466 V C -1.202 174.641 176.094 -0.418 0.000 1.071 466 V CA -1.212 60.924 62.300 -0.273 0.000 0.894 466 V CB 3.391 35.170 31.823 -0.074 0.000 1.008 466 V HN -0.223 7.815 8.190 -0.172 0.048 0.425 467 F N 6.807 126.421 119.950 -0.561 0.000 2.602 467 F HA -0.125 nan 4.527 nan 0.000 0.367 467 F C 1.171 176.524 175.800 -0.745 0.000 1.126 467 F CA 2.569 59.968 58.000 -1.002 0.000 1.321 467 F CB -0.059 37.981 39.000 -1.600 0.000 1.094 467 F HN 0.330 8.555 8.300 -0.629 -0.302 0.594 468 Y N -1.334 119.193 120.300 0.379 0.000 2.760 468 Y HA -0.692 nan 4.550 nan 0.000 0.484 468 Y C 1.372 177.383 175.900 0.184 0.000 1.172 468 Y CA 2.900 61.186 58.100 0.310 0.000 2.808 468 Y CB -2.432 36.138 38.460 0.183 0.000 0.948 468 Y HN 0.610 9.155 8.280 0.442 0.000 0.551 469 K N 0.103 120.638 120.400 0.225 0.000 2.063 469 K HA -0.438 nan 4.320 nan 0.000 0.208 469 K C 1.655 178.309 176.600 0.089 0.000 1.048 469 K CA 3.099 59.465 56.287 0.132 0.000 0.928 469 K CB 0.013 32.568 32.500 0.092 0.000 0.713 469 K HN -0.241 8.084 8.250 0.215 0.054 0.442 470 S N -0.607 115.139 115.700 0.077 0.000 2.387 470 S HA -0.348 nan 4.470 nan 0.000 0.230 470 S C 2.082 176.715 174.600 0.054 0.000 1.035 470 S CA 3.010 61.248 58.200 0.064 0.000 1.014 470 S CB -0.326 62.954 63.200 0.133 0.000 0.836 470 S HN -0.297 8.046 8.310 0.055 0.000 0.466 471 L N 0.688 121.967 121.223 0.093 0.000 2.156 471 L HA -0.145 nan 4.340 nan 0.000 0.208 471 L C 1.394 178.301 176.870 0.061 0.000 1.095 471 L CA 2.064 56.941 54.840 0.062 0.000 0.770 471 L CB -0.916 41.185 42.059 0.069 0.000 0.914 471 L HN -0.596 7.698 8.230 0.151 0.027 0.439 472 A N 0.156 123.021 122.820 0.076 0.000 1.897 472 A HA -0.242 nan 4.320 nan 0.000 0.215 472 A C 2.405 180.008 177.584 0.032 0.000 1.181 472 A CA 3.283 55.357 52.037 0.061 0.000 0.620 472 A CB -0.931 18.110 19.000 0.068 0.000 0.821 472 A HN -0.507 7.603 8.150 0.100 0.100 0.443 473 V N 0.021 119.946 119.914 0.018 0.000 2.343 473 V HA -0.389 nan 4.120 nan 0.000 0.247 473 V C 1.798 177.882 176.094 -0.017 0.000 1.051 473 V CA 4.167 66.462 62.300 -0.010 0.000 1.036 473 V CB -0.907 30.896 31.823 -0.035 0.000 0.654 473 V HN -0.159 8.048 8.190 0.028 0.000 0.451 474 L N -0.612 120.600 121.223 -0.017 0.000 2.056 474 L HA -0.353 nan 4.340 nan 0.000 0.207 474 L C 1.516 178.384 176.870 -0.004 0.000 1.078 474 L CA 3.497 58.324 54.840 -0.022 0.000 0.749 474 L CB -0.244 41.802 42.059 -0.021 0.000 0.901 474 L HN -0.150 8.002 8.230 -0.009 0.073 0.433 475 R N -1.503 119.006 120.500 0.016 0.000 2.105 475 R HA -0.434 nan 4.340 nan 0.000 0.239 475 R C 2.434 178.742 176.300 0.013 0.000 1.135 475 R CA 3.884 60.003 56.100 0.031 0.000 0.967 475 R CB -0.445 29.886 30.300 0.053 0.000 0.861 475 R HN -0.132 8.152 8.270 0.023 0.000 0.442 476 E N -1.053 119.150 120.200 0.006 0.000 2.077 476 E HA -0.266 nan 4.350 nan 0.000 0.193 476 E C 2.162 178.754 176.600 -0.013 0.000 0.989 476 E CA 2.655 59.051 56.400 -0.006 0.000 0.800 476 E CB -0.489 29.205 29.700 -0.009 0.000 0.746 476 E HN -0.441 7.926 8.360 0.010 0.000 0.452 477 A N -0.321 122.505 122.820 0.010 0.000 1.930 477 A HA -0.204 nan 4.320 nan 0.000 0.217 477 A C 2.397 180.020 177.584 0.065 0.000 1.175 477 A CA 3.054 55.135 52.037 0.073 0.000 0.627 477 A CB -0.752 18.296 19.000 0.081 0.000 0.815 477 A HN -0.257 7.817 8.150 0.004 0.079 0.443 478 I N -1.961 118.604 120.570 -0.008 0.000 2.252 478 I HA -0.595 nan 4.170 nan 0.000 0.245 478 I C 2.061 178.138 176.117 -0.068 0.000 1.102 478 I CA 3.839 65.096 61.300 -0.071 0.000 1.385 478 I CB -0.275 37.622 38.000 -0.172 0.000 1.064 478 I HN 0.104 8.224 8.210 -0.014 0.081 0.414 479 K N -0.431 119.943 120.400 -0.044 0.000 2.025 479 K HA -0.253 nan 4.320 nan 0.000 0.207 479 K C 1.740 178.303 176.600 -0.062 0.000 1.049 479 K CA 2.718 58.986 56.287 -0.032 0.000 0.933 479 K CB -0.452 32.038 32.500 -0.017 0.000 0.714 479 K HN -0.416 7.815 8.250 -0.031 0.000 0.438 480 K N -1.308 119.025 120.400 -0.113 0.000 2.057 480 K HA -0.255 nan 4.320 nan 0.000 0.207 480 K C 1.788 178.206 176.600 -0.303 0.000 1.049 480 K CA 2.807 58.957 56.287 -0.229 0.000 0.931 480 K CB 0.344 32.650 32.500 -0.323 0.000 0.714 480 K HN -0.303 7.891 8.250 -0.093 0.000 0.440 481 H N -4.141 114.914 119.070 -0.025 0.000 2.595 481 H HA 0.167 nan 4.556 nan 0.000 0.265 481 H C -0.475 174.841 175.328 -0.021 0.000 0.953 481 H CA 0.598 56.633 56.048 -0.022 0.000 1.197 481 H CB 1.603 31.349 29.762 -0.027 0.000 1.438 481 H HN -0.464 7.768 8.280 -0.079 0.000 0.531 482 Q N -3.525 116.306 119.800 0.052 0.000 2.431 482 Q HA -0.270 nan 4.340 nan 0.000 0.344 482 Q C -2.100 173.938 176.000 0.062 0.000 1.384 482 Q CA 0.310 56.139 55.803 0.043 0.000 0.984 482 Q CB -1.949 26.812 28.738 0.040 0.000 1.204 482 Q HN -0.312 7.966 8.270 0.014 0.000 0.392 483 P HA 0.138 nan 4.420 nan 0.000 0.277 483 P C -1.109 176.207 177.300 0.027 0.000 1.240 483 P CA -0.720 62.392 63.100 0.020 0.000 0.798 483 P CB 0.742 32.432 31.700 -0.017 0.000 0.979 484 D N -0.602 119.814 120.400 0.028 0.000 2.271 484 D HA 0.121 nan 4.640 nan 0.000 0.206 484 D C 0.010 176.299 176.300 -0.018 0.000 0.967 484 D CA 2.614 56.637 54.000 0.039 0.000 0.867 484 D CB 1.827 42.655 40.800 0.047 0.000 0.960 484 D HN 0.064 8.339 8.370 0.016 0.105 0.509 485 I N -2.372 118.178 120.570 -0.034 0.000 2.569 485 I HA 0.516 nan 4.170 nan 0.000 0.290 485 I C -2.244 173.837 176.117 -0.061 0.000 1.088 485 I CA -0.406 60.867 61.300 -0.045 0.000 1.047 485 I CB 4.204 42.183 38.000 -0.035 0.000 1.237 485 I HN -0.548 7.643 8.210 -0.031 0.000 0.421 486 I N 5.679 126.210 120.570 -0.066 0.000 2.436 486 I HA 0.661 nan 4.170 nan 0.000 0.289 486 I C -1.498 174.569 176.117 -0.084 0.000 1.010 486 I CA -0.989 60.265 61.300 -0.076 0.000 1.098 486 I CB 2.708 40.665 38.000 -0.071 0.000 1.266 486 I HN 0.603 8.778 8.210 -0.057 0.000 0.434 487 I N 6.151 126.651 120.570 -0.117 0.000 2.439 487 I HA 0.397 nan 4.170 nan 0.000 0.283 487 I C -1.262 174.716 176.117 -0.232 0.000 1.023 487 I CA -1.477 59.724 61.300 -0.165 0.000 1.100 487 I CB 2.316 40.222 38.000 -0.157 0.000 1.238 487 I HN 0.820 8.958 8.210 -0.120 0.000 0.445 488 C N 8.565 127.678 119.300 -0.311 0.000 2.401 488 C HA 0.639 nan 4.460 nan 0.000 0.365 488 C C -1.177 173.269 174.990 -0.907 0.000 1.250 488 C CA -0.656 58.106 59.018 -0.427 0.000 2.131 488 C CB 0.218 27.844 27.740 -0.190 0.000 2.445 488 C HN 0.405 8.471 8.230 -0.272 0.000 0.550 489 V N 3.057 122.554 119.914 -0.694 0.000 2.656 489 V HA 0.690 nan 4.120 nan 0.000 0.307 489 V C -1.554 174.365 176.094 -0.291 0.000 1.051 489 V CA -1.430 60.486 62.300 -0.641 0.000 0.893 489 V CB 3.141 34.799 31.823 -0.276 0.000 0.999 489 V HN 0.379 8.200 8.190 -0.449 0.100 0.426 490 G N 2.910 111.624 108.800 -0.143 0.000 2.672 490 G HA2 0.588 nan 3.960 nan 0.000 0.292 490 G HA3 0.588 nan 3.960 nan 0.000 0.292 490 G C -3.070 172.076 174.900 0.409 0.000 1.375 490 G CA -1.490 43.845 45.100 0.392 0.000 0.890 490 G HN -0.008 8.068 8.290 -0.357 0.000 0.476 491 Q N 0.865 120.883 119.800 0.363 0.000 2.279 491 Q HA 0.236 nan 4.340 nan 0.000 0.256 491 Q C -1.143 174.954 176.000 0.161 0.000 0.937 491 Q CA -0.696 55.256 55.803 0.248 0.000 0.933 491 Q CB 1.155 30.015 28.738 0.203 0.000 1.189 491 Q HN 0.432 8.905 8.270 0.339 0.000 0.417 492 A N 7.681 130.485 122.820 -0.026 0.000 2.786 492 A HA 0.402 nan 4.320 nan 0.000 0.346 492 A C -1.114 176.249 177.584 -0.369 0.000 1.265 492 A CA -1.700 50.164 52.037 -0.287 0.000 0.858 492 A CB 0.645 19.357 19.000 -0.480 0.000 1.118 492 A HN 0.965 9.014 8.150 0.014 0.109 0.482 493 G N 0.653 109.126 108.800 -0.545 0.000 2.265 493 G HA2 -0.189 nan 3.960 nan 0.000 0.240 493 G HA3 -0.189 nan 3.960 nan 0.000 0.240 493 G C 0.055 174.595 174.900 -0.601 0.000 1.270 493 G CA 0.648 45.023 45.100 -1.208 0.000 0.901 493 G HN 0.259 8.334 8.290 -0.357 0.000 0.507 494 G N 4.786 113.324 108.800 -0.437 0.000 2.284 494 G HA2 -0.272 nan 3.960 nan 0.000 0.216 494 G HA3 -0.272 nan 3.960 nan 0.000 0.216 494 G C -0.045 174.801 174.900 -0.089 0.000 1.009 494 G CA -0.308 44.717 45.100 -0.125 0.000 0.625 494 G HN 0.314 8.269 8.290 -0.558 0.000 0.501 495 R N 0.804 121.228 120.500 -0.127 0.000 2.583 495 R HA 0.118 nan 4.340 nan 0.000 0.268 495 R C -0.416 175.865 176.300 -0.032 0.000 1.101 495 R CA -0.928 55.134 56.100 -0.063 0.000 1.180 495 R CB 0.820 31.082 30.300 -0.064 0.000 1.128 495 R HN -0.342 7.751 8.270 -0.202 0.056 0.568 496 M N -1.990 117.603 119.600 -0.011 0.000 2.313 496 M HA 0.062 nan 4.480 nan 0.000 0.273 496 M C -0.984 175.314 176.300 -0.003 0.000 1.049 496 M CA 0.410 55.709 55.300 -0.001 0.000 1.004 496 M CB 0.796 33.397 32.600 0.002 0.000 1.461 496 M HN 0.098 8.382 8.290 -0.010 0.000 0.514 497 Q N -3.230 116.569 119.800 -0.001 0.000 2.456 497 Q HA 0.243 nan 4.340 nan 0.000 0.284 497 Q C -1.055 174.951 176.000 0.010 0.000 1.061 497 Q CA -1.863 53.940 55.803 0.000 0.000 0.799 497 Q CB 4.183 32.923 28.738 0.004 0.000 1.445 497 Q HN -0.763 7.505 8.270 -0.003 0.000 0.411 498 I N 2.292 122.868 120.570 0.010 0.000 2.517 498 I HA -0.031 nan 4.170 nan 0.000 0.285 498 I C -0.723 175.407 176.117 0.021 0.000 1.106 498 I CA 0.005 61.315 61.300 0.017 0.000 1.402 498 I CB -0.890 37.114 38.000 0.007 0.000 1.399 498 I HN 0.512 8.723 8.210 0.002 0.000 0.535 499 T N 5.006 119.587 114.554 0.045 0.000 2.864 499 T HA 0.575 nan 4.350 nan 0.000 0.310 499 T C -2.428 172.299 174.700 0.046 0.000 1.040 499 T CA -3.429 58.697 62.100 0.043 0.000 0.977 499 T CB 0.279 69.184 68.868 0.062 0.000 0.976 499 T HN 0.701 8.983 8.240 0.071 0.000 0.459 500 P HA 0.040 nan 4.420 nan 0.000 0.267 500 P C -1.156 176.133 177.300 -0.018 0.000 1.205 500 P CA -0.394 62.689 63.100 -0.027 0.000 0.765 500 P CB 0.174 31.851 31.700 -0.040 0.000 0.828 501 E N 3.569 123.761 120.200 -0.013 0.000 2.229 501 E HA 0.197 nan 4.350 nan 0.000 0.283 501 E C -0.050 176.658 176.600 0.180 0.000 1.030 501 E CA -0.908 55.532 56.400 0.067 0.000 0.836 501 E CB 0.031 29.751 29.700 0.033 0.000 1.068 501 E HN -0.173 8.142 8.360 -0.075 0.000 0.401 502 R N 5.647 126.240 120.500 0.155 0.000 2.161 502 R HA -0.040 nan 4.340 nan 0.000 0.213 502 R C -1.216 175.430 176.300 0.575 0.000 1.055 502 R CA 1.368 57.647 56.100 0.298 0.000 0.996 502 R CB 0.907 31.307 30.300 0.167 0.000 0.901 502 R HN 0.404 8.668 8.270 -0.010 0.000 0.456 503 V N -5.888 114.329 119.914 0.504 0.000 2.733 503 V HA 0.457 nan 4.120 nan 0.000 0.306 503 V C -2.248 173.871 176.094 0.042 0.000 1.084 503 V CA -2.594 59.851 62.300 0.242 0.000 0.905 503 V CB 2.586 34.486 31.823 0.127 0.000 1.010 503 V HN -0.646 7.834 8.190 0.483 0.000 0.424 504 A N 4.701 127.274 122.820 -0.412 0.000 2.317 504 A HA 0.837 nan 4.320 nan 0.000 0.327 504 A C -2.392 175.171 177.584 -0.035 0.000 1.178 504 A CA -2.386 49.369 52.037 -0.469 0.000 0.817 504 A CB 2.519 20.901 19.000 -1.030 0.000 1.189 504 A HN 0.734 8.651 8.150 -0.389 0.000 0.489 505 I N 1.013 121.593 120.570 0.017 0.000 2.569 505 I HA 0.219 nan 4.170 nan 0.000 0.296 505 I C -1.236 174.698 176.117 -0.305 0.000 1.028 505 I CA -1.770 59.486 61.300 -0.074 0.000 1.082 505 I CB 4.297 42.267 38.000 -0.050 0.000 1.264 505 I HN 0.113 8.646 8.210 0.018 -0.312 0.429 506 N N 7.129 125.521 118.700 -0.513 0.000 3.254 506 N HA 0.081 nan 4.740 nan 0.000 0.308 506 N C -1.733 173.534 175.510 -0.405 0.000 1.281 506 N CA -0.491 52.039 53.050 -0.867 0.000 1.212 506 N CB -0.865 37.214 38.487 -0.679 0.000 1.478 506 N HN 0.332 8.522 8.380 -0.315 0.000 0.548 507 L N 0.239 121.309 121.223 -0.256 0.000 2.526 507 L HA 0.222 nan 4.340 nan 0.000 0.263 507 L C -2.239 174.611 176.870 -0.033 0.000 0.943 507 L CA -0.331 54.438 54.840 -0.118 0.000 0.859 507 L CB 3.782 45.789 42.059 -0.087 0.000 1.313 507 L HN -0.521 7.525 8.230 -0.252 0.033 0.406 508 N N 4.817 123.496 118.700 -0.035 0.000 2.444 508 N HA 0.295 nan 4.740 nan 0.000 0.262 508 N C -2.244 173.204 175.510 -0.103 0.000 0.974 508 N CA -0.351 52.658 53.050 -0.068 0.000 0.933 508 N CB 1.609 39.937 38.487 -0.266 0.000 1.137 508 N HN 0.826 9.065 8.380 -0.061 0.104 0.498 509 E N 5.287 125.480 120.200 -0.012 0.000 2.621 509 E HA 0.282 nan 4.350 nan 0.000 0.263 509 E C -2.042 174.617 176.600 0.099 0.000 1.033 509 E CA -0.956 55.448 56.400 0.006 0.000 0.778 509 E CB 1.579 31.290 29.700 0.019 0.000 1.426 509 E HN 0.404 8.815 8.360 0.084 0.000 0.394 510 A N 6.287 129.157 122.820 0.083 0.000 2.269 510 A HA 0.354 nan 4.320 nan 0.000 0.302 510 A C -0.383 177.284 177.584 0.137 0.000 1.266 510 A CA -0.794 51.399 52.037 0.259 0.000 0.894 510 A CB 0.728 19.897 19.000 0.282 0.000 1.147 510 A HN 0.849 8.985 8.150 -0.023 0.000 0.537 511 R N 4.392 124.944 120.500 0.087 0.000 2.115 511 R HA -0.107 nan 4.340 nan 0.000 0.226 511 R C 0.342 176.651 176.300 0.016 0.000 1.100 511 R CA 1.414 57.523 56.100 0.015 0.000 0.980 511 R CB 0.020 30.297 30.300 -0.038 0.000 0.875 511 R HN 0.674 9.003 8.270 0.098 0.000 0.445 512 I N -1.842 118.740 120.570 0.020 0.000 2.785 512 I HA 0.365 nan 4.170 nan 0.000 0.302 512 I C -2.698 173.575 176.117 0.260 0.000 1.069 512 I CA -3.578 57.764 61.300 0.069 0.000 1.045 512 I CB 2.431 40.407 38.000 -0.039 0.000 1.236 512 I HN -0.620 7.569 8.210 0.016 0.030 0.429 513 P HA 0.137 nan 4.420 nan 0.000 0.274 513 P C -1.759 175.825 177.300 0.473 0.000 1.231 513 P CA -0.625 62.665 63.100 0.317 0.000 0.790 513 P CB 0.704 32.521 31.700 0.194 0.000 0.951 514 D N 1.501 122.142 120.400 0.402 0.000 2.356 514 D HA -0.042 nan 4.640 nan 0.000 0.258 514 D C 1.411 177.874 176.300 0.273 0.000 1.279 514 D CA -0.621 53.545 54.000 0.276 0.000 1.016 514 D CB 0.434 41.201 40.800 -0.056 0.000 1.107 514 D HN 0.042 8.626 8.370 0.358 0.000 0.544 515 N N -1.512 117.311 118.700 0.205 0.000 2.443 515 N HA -0.205 nan 4.740 nan 0.000 0.184 515 N C 1.156 176.743 175.510 0.128 0.000 1.037 515 N CA 2.236 55.405 53.050 0.199 0.000 0.896 515 N CB 0.358 38.941 38.487 0.161 0.000 0.959 515 N HN -0.058 8.380 8.380 0.096 0.000 0.442 516 E N -2.767 117.497 120.200 0.105 0.000 2.569 516 E HA 0.144 nan 4.350 nan 0.000 0.205 516 E C -0.074 176.588 176.600 0.104 0.000 1.006 516 E CA -0.619 55.837 56.400 0.094 0.000 0.985 516 E CB 0.144 29.893 29.700 0.082 0.000 1.060 516 E HN -0.467 8.164 8.360 0.093 -0.215 0.460 517 G N -0.345 108.530 108.800 0.124 0.000 2.179 517 G HA2 -0.459 nan 3.960 nan 0.000 0.260 517 G HA3 -0.459 nan 3.960 nan 0.000 0.260 517 G C -0.487 174.488 174.900 0.124 0.000 0.977 517 G CA 0.297 45.468 45.100 0.118 0.000 0.641 517 G HN 0.071 8.291 8.290 0.145 0.157 0.533 518 N N 1.912 120.698 118.700 0.144 0.000 2.497 518 N HA -0.158 nan 4.740 nan 0.000 0.271 518 N C -1.426 174.154 175.510 0.115 0.000 1.142 518 N CA 0.771 53.900 53.050 0.131 0.000 0.965 518 N CB 0.742 39.323 38.487 0.157 0.000 1.077 518 N HN -0.369 8.293 8.380 0.148 -0.193 0.462 519 Q N 2.936 122.759 119.800 0.039 0.000 3.122 519 Q HA 0.400 nan 4.340 nan 0.000 0.282 519 Q C -2.376 173.565 176.000 -0.098 0.000 0.947 519 Q CA -3.306 52.507 55.803 0.017 0.000 0.812 519 Q CB 1.866 30.646 28.738 0.069 0.000 1.333 519 Q HN 0.261 8.551 8.270 0.033 0.000 0.430 520 P HA 0.015 nan 4.420 nan 0.000 0.268 520 P C -2.571 174.619 177.300 -0.183 0.000 1.205 520 P CA 0.006 62.950 63.100 -0.261 0.000 0.771 520 P CB 1.266 32.699 31.700 -0.446 0.000 0.858 521 V N 1.708 121.559 119.914 -0.105 0.000 2.577 521 V HA 0.144 nan 4.120 nan 0.000 0.303 521 V C 0.398 176.456 176.094 -0.060 0.000 1.042 521 V CA -0.508 61.753 62.300 -0.065 0.000 0.872 521 V CB 2.233 34.034 31.823 -0.036 0.000 0.998 521 V HN 0.151 8.287 8.190 -0.090 0.000 0.423 522 G N 5.915 114.683 108.800 -0.053 0.000 2.249 522 G HA2 -0.330 nan 3.960 nan 0.000 0.273 522 G HA3 -0.330 nan 3.960 nan 0.000 0.273 522 G C -1.067 173.801 174.900 -0.054 0.000 1.036 522 G CA 0.481 45.552 45.100 -0.047 0.000 0.824 522 G HN 0.269 8.654 8.290 -0.050 -0.124 0.504 523 E N -0.054 120.106 120.200 -0.066 0.000 2.179 523 E HA 0.266 nan 4.350 nan 0.000 0.275 523 E C -1.163 175.406 176.600 -0.050 0.000 0.945 523 E CA -1.910 54.457 56.400 -0.055 0.000 0.792 523 E CB 2.271 31.937 29.700 -0.057 0.000 1.125 523 E HN -0.676 7.635 8.360 -0.082 0.000 0.397 524 D N 5.764 126.136 120.400 -0.046 0.000 2.399 524 D HA -0.002 nan 4.640 nan 0.000 0.241 524 D C 0.308 176.594 176.300 -0.025 0.000 1.133 524 D CA 0.994 54.955 54.000 -0.065 0.000 0.890 524 D CB 0.444 41.211 40.800 -0.054 0.000 1.201 524 D HN 0.346 8.692 8.370 -0.039 0.000 0.432 525 I N 1.813 122.337 120.570 -0.077 0.000 2.339 525 I HA -0.054 nan 4.170 nan 0.000 0.245 525 I C 0.720 176.888 176.117 0.087 0.000 1.096 525 I CA 2.097 63.426 61.300 0.048 0.000 1.408 525 I CB 1.316 39.285 38.000 -0.050 0.000 1.092 525 I HN 0.111 8.457 8.210 -0.219 -0.268 0.423 526 S N -0.452 115.284 115.700 0.060 0.000 2.566 526 S HA 0.153 nan 4.470 nan 0.000 0.324 526 S C -1.236 173.394 174.600 0.051 0.000 1.081 526 S CA -1.524 56.750 58.200 0.124 0.000 1.105 526 S CB 0.708 64.073 63.200 0.275 0.000 0.981 526 S HN -0.066 8.609 8.310 -0.065 -0.404 0.464 527 Q N 8.410 128.230 119.800 0.033 0.000 2.244 527 Q HA -0.107 nan 4.340 nan 0.000 0.278 527 Q C 0.871 176.878 176.000 0.011 0.000 1.093 527 Q CA 1.071 56.879 55.803 0.008 0.000 0.916 527 Q CB -0.639 28.101 28.738 0.004 0.000 1.159 527 Q HN 0.717 9.012 8.270 0.043 0.000 0.384 528 G N 2.759 111.557 108.800 -0.002 0.000 2.159 528 G HA2 -0.369 nan 3.960 nan 0.000 0.256 528 G HA3 -0.369 nan 3.960 nan 0.000 0.256 528 G C -0.414 174.490 174.900 0.006 0.000 0.977 528 G CA -0.443 44.655 45.100 -0.003 0.000 0.652 528 G HN 0.239 8.520 8.290 -0.015 0.000 0.531 529 G N 1.193 110.013 108.800 0.033 0.000 2.599 529 G HA2 0.132 nan 3.960 nan 0.000 0.264 529 G HA3 0.132 nan 3.960 nan 0.000 0.264 529 G C -1.963 172.929 174.900 -0.012 0.000 1.200 529 G CA -1.009 44.131 45.100 0.067 0.000 0.896 529 G HN -0.388 7.780 8.290 0.033 0.141 0.536 530 P HA -0.033 nan 4.420 nan 0.000 0.270 530 P C -0.014 177.198 177.300 -0.147 0.000 1.227 530 P CA -0.394 62.582 63.100 -0.207 0.000 0.788 530 P CB 1.587 33.029 31.700 -0.431 0.000 0.926 531 A N 0.128 122.849 122.820 -0.165 0.000 1.969 531 A HA -0.186 nan 4.320 nan 0.000 0.218 531 A C -0.547 176.948 177.584 -0.149 0.000 1.169 531 A CA 2.616 54.561 52.037 -0.153 0.000 0.635 531 A CB -0.127 18.787 19.000 -0.143 0.000 0.810 531 A HN 0.502 8.547 8.150 -0.175 0.000 0.445 532 A N -6.633 116.060 122.820 -0.212 0.000 2.587 532 A HA 0.637 nan 4.320 nan 0.000 0.293 532 A C -1.814 175.515 177.584 -0.425 0.000 1.087 532 A CA -0.236 51.670 52.037 -0.219 0.000 0.692 532 A CB 2.225 21.014 19.000 -0.352 0.000 1.291 532 A HN -0.756 7.207 8.150 -0.290 0.013 0.407 533 Y N -0.862 119.271 120.300 -0.278 0.000 2.409 533 Y HA 0.237 nan 4.550 nan 0.000 0.343 533 Y C -1.317 174.413 175.900 -0.283 0.000 0.973 533 Y CA -0.885 57.013 58.100 -0.336 0.000 1.064 533 Y CB 3.508 41.714 38.460 -0.423 0.000 1.207 533 Y HN 0.356 8.584 8.280 -0.087 0.000 0.452 534 W N 1.778 123.150 121.300 0.119 0.000 2.161 534 W HA 0.064 nan 4.660 nan 0.000 0.344 534 W C -0.069 176.530 176.519 0.134 0.000 1.262 534 W CA -0.486 56.924 57.345 0.109 0.000 1.270 534 W CB 0.873 30.399 29.460 0.110 0.000 1.126 534 W HN -0.053 8.277 8.180 0.250 0.000 0.598 535 T N 1.101 115.974 114.554 0.531 0.000 2.903 535 T HA 0.085 nan 4.350 nan 0.000 0.314 535 T C 0.742 175.598 174.700 0.261 0.000 1.078 535 T CA 0.910 63.281 62.100 0.451 0.000 1.114 535 T CB 0.509 69.617 68.868 0.400 0.000 0.987 535 T HN 0.125 8.731 8.240 0.610 0.000 0.548 536 G N 3.800 112.712 108.800 0.186 0.000 3.277 536 G HA2 0.397 nan 3.960 nan 0.000 0.243 536 G HA3 0.397 nan 3.960 nan 0.000 0.243 536 G C -0.983 173.959 174.900 0.069 0.000 1.107 536 G CA -0.481 44.682 45.100 0.105 0.000 0.771 536 G HN 0.246 8.659 8.290 0.205 0.000 0.544 537 L N 0.333 121.599 121.223 0.071 0.000 2.379 537 L HA 0.293 nan 4.340 nan 0.000 0.269 537 L C -1.369 175.518 176.870 0.029 0.000 1.084 537 L CA -3.088 51.773 54.840 0.036 0.000 0.802 537 L CB 0.547 42.614 42.059 0.015 0.000 1.175 537 L HN -0.663 7.567 8.230 0.105 0.064 0.448 538 P HA 0.241 nan 4.420 nan 0.000 0.231 538 P C -0.046 177.255 177.300 0.001 0.000 1.811 538 P CA -0.403 62.704 63.100 0.012 0.000 1.051 538 P CB -1.973 29.744 31.700 0.029 0.000 1.951 539 I N -3.355 117.214 120.570 -0.002 0.000 2.493 539 I HA -0.336 nan 4.170 nan 0.000 0.254 539 I C 1.162 177.269 176.117 -0.018 0.000 1.160 539 I CA 3.353 64.646 61.300 -0.012 0.000 1.445 539 I CB -0.452 37.540 38.000 -0.012 0.000 1.086 539 I HN -0.178 8.000 8.210 0.005 0.035 0.433 540 K N 0.103 120.492 120.400 -0.019 0.000 2.155 540 K HA -0.301 nan 4.320 nan 0.000 0.203 540 K C 2.378 178.965 176.600 -0.023 0.000 1.052 540 K CA 3.391 59.667 56.287 -0.018 0.000 0.948 540 K CB -0.502 31.988 32.500 -0.018 0.000 0.728 540 K HN -0.316 8.243 8.250 -0.019 -0.321 0.448 541 R N 0.181 120.663 120.500 -0.030 0.000 2.073 541 R HA -0.222 nan 4.340 nan 0.000 0.229 541 R C 2.300 178.590 176.300 -0.015 0.000 1.120 541 R CA 3.232 59.308 56.100 -0.039 0.000 0.967 541 R CB -0.174 30.091 30.300 -0.058 0.000 0.862 541 R HN -0.346 8.022 8.270 -0.026 -0.114 0.436 542 I N -0.179 120.387 120.570 -0.007 0.000 2.226 542 I HA -0.494 nan 4.170 nan 0.000 0.245 542 I C 1.715 177.827 176.117 -0.008 0.000 1.100 542 I CA 4.422 65.720 61.300 -0.004 0.000 1.374 542 I CB -0.079 37.915 38.000 -0.011 0.000 1.057 542 I HN -0.218 7.987 8.210 -0.008 0.000 0.413 543 V N 0.224 120.132 119.914 -0.011 0.000 2.295 543 V HA -0.519 nan 4.120 nan 0.000 0.246 543 V C 2.219 178.310 176.094 -0.005 0.000 1.049 543 V CA 4.887 67.182 62.300 -0.008 0.000 1.024 543 V CB -0.929 30.889 31.823 -0.009 0.000 0.648 543 V HN 0.024 8.206 8.190 -0.014 0.000 0.447 544 E N -2.032 118.163 120.200 -0.008 0.000 2.110 544 E HA -0.321 nan 4.350 nan 0.000 0.193 544 E C 2.874 179.472 176.600 -0.003 0.000 0.988 544 E CA 2.872 59.268 56.400 -0.007 0.000 0.804 544 E CB -0.845 28.846 29.700 -0.014 0.000 0.745 544 E HN -0.331 8.022 8.360 -0.011 0.000 0.458 545 E N -0.585 119.615 120.200 -0.000 0.000 2.072 545 E HA -0.208 nan 4.350 nan 0.000 0.190 545 E C 2.703 179.307 176.600 0.008 0.000 0.982 545 E CA 2.212 58.616 56.400 0.007 0.000 0.803 545 E CB -0.264 29.446 29.700 0.015 0.000 0.755 545 E HN -0.357 8.001 8.360 -0.003 0.000 0.453 546 I N 0.096 120.669 120.570 0.005 0.000 2.226 546 I HA -0.494 nan 4.170 nan 0.000 0.245 546 I C 1.972 178.095 176.117 0.009 0.000 1.100 546 I CA 3.922 65.227 61.300 0.008 0.000 1.374 546 I CB -0.189 37.813 38.000 0.003 0.000 1.057 546 I HN 0.069 8.280 8.210 0.002 0.000 0.413 547 K N -0.665 119.737 120.400 0.004 0.000 2.097 547 K HA -0.318 nan 4.320 nan 0.000 0.206 547 K C 2.796 179.399 176.600 0.005 0.000 1.049 547 K CA 3.425 59.713 56.287 0.002 0.000 0.933 547 K CB -0.390 32.110 32.500 0.000 0.000 0.717 547 K HN -0.333 7.918 8.250 0.002 0.000 0.442 548 K N -0.702 119.702 120.400 0.007 0.000 2.209 548 K HA -0.239 nan 4.320 nan 0.000 0.204 548 K C 1.258 177.866 176.600 0.013 0.000 1.048 548 K CA 2.481 58.773 56.287 0.008 0.000 0.940 548 K CB -0.120 32.385 32.500 0.008 0.000 0.729 548 K HN -0.432 7.737 8.250 0.006 0.085 0.451 549 E N -3.040 117.171 120.200 0.018 0.000 2.445 549 E HA 0.096 nan 4.350 nan 0.000 0.189 549 E C 0.050 176.674 176.600 0.040 0.000 1.069 549 E CA -1.088 55.328 56.400 0.028 0.000 0.871 549 E CB -0.275 29.444 29.700 0.031 0.000 0.991 549 E HN -0.675 7.569 8.360 0.017 0.126 0.481 550 G N -1.283 107.531 108.800 0.024 0.000 2.143 550 G HA2 -0.368 nan 3.960 nan 0.000 0.248 550 G HA3 -0.368 nan 3.960 nan 0.000 0.248 550 G C -0.902 173.991 174.900 -0.010 0.000 0.991 550 G CA 0.770 45.879 45.100 0.015 0.000 0.689 550 G HN -0.137 7.968 8.290 0.016 0.195 0.522 551 I N -0.874 119.693 120.570 -0.006 0.000 2.474 551 I HA 0.475 nan 4.170 nan 0.000 0.294 551 I C -2.896 173.200 176.117 -0.035 0.000 1.005 551 I CA -3.618 57.652 61.300 -0.049 0.000 1.113 551 I CB 2.199 40.202 38.000 0.005 0.000 1.289 551 I HN -0.609 7.609 8.210 0.012 0.000 0.436 552 P HA 0.080 nan 4.420 nan 0.000 0.271 552 P C -2.129 175.163 177.300 -0.013 0.000 1.216 552 P CA -0.181 62.903 63.100 -0.027 0.000 0.771 552 P CB 0.372 32.053 31.700 -0.032 0.000 0.864 553 A N 1.785 124.602 122.820 -0.005 0.000 2.589 553 A HA 0.752 nan 4.320 nan 0.000 0.296 553 A C -2.704 174.882 177.584 0.003 0.000 1.062 553 A CA -0.563 51.474 52.037 -0.001 0.000 0.686 553 A CB 3.592 22.590 19.000 -0.002 0.000 1.282 553 A HN -0.097 8.050 8.150 -0.004 0.000 0.404 554 A N 0.353 123.176 122.820 0.004 0.000 2.608 554 A HA 0.404 nan 4.320 nan 0.000 0.292 554 A C -2.561 175.016 177.584 -0.012 0.000 1.066 554 A CA -0.801 51.240 52.037 0.008 0.000 0.676 554 A CB 2.911 21.925 19.000 0.024 0.000 1.277 554 A HN -0.076 8.076 8.150 0.004 0.000 0.413 555 V N -1.293 118.600 119.914 -0.036 0.000 2.607 555 V HA 0.289 nan 4.120 nan 0.000 0.289 555 V C -0.880 175.092 176.094 -0.203 0.000 1.053 555 V CA -1.388 60.830 62.300 -0.137 0.000 0.996 555 V CB 0.659 32.356 31.823 -0.210 0.000 0.995 555 V HN 0.040 8.227 8.190 -0.005 0.000 0.476 556 S N 5.992 121.568 115.700 -0.206 0.000 2.565 556 S HA 0.317 nan 4.470 nan 0.000 0.290 556 S C -0.492 173.947 174.600 -0.268 0.000 1.150 556 S CA -1.019 57.115 58.200 -0.110 0.000 1.058 556 S CB 2.629 65.851 63.200 0.036 0.000 1.032 556 S HN 0.192 8.405 8.310 -0.163 0.000 0.510 557 Y N 1.970 122.359 120.300 0.148 0.000 2.612 557 Y HA 0.210 nan 4.550 nan 0.000 0.250 557 Y C -0.511 175.482 175.900 0.155 0.000 1.175 557 Y CA -0.786 57.417 58.100 0.171 0.000 1.205 557 Y CB 0.892 39.441 38.460 0.147 0.000 1.201 557 Y HN 0.129 8.573 8.280 0.274 0.000 0.532 558 T N -1.220 113.476 114.554 0.236 0.000 3.032 558 T HA 0.275 nan 4.350 nan 0.000 0.312 558 T C -2.021 172.790 174.700 0.185 0.000 1.078 558 T CA -1.085 61.128 62.100 0.189 0.000 1.028 558 T CB 1.567 70.519 68.868 0.140 0.000 1.091 558 T HN -0.762 7.599 8.240 0.201 0.000 0.457 559 A N 5.811 128.754 122.820 0.205 0.000 2.500 559 A HA 0.464 nan 4.320 nan 0.000 0.267 559 A C -0.822 176.875 177.584 0.189 0.000 1.290 559 A CA -0.822 51.359 52.037 0.241 0.000 0.928 559 A CB 0.645 19.771 19.000 0.210 0.000 1.066 559 A HN 0.616 8.880 8.150 0.190 0.000 0.516 560 G N -0.496 108.380 108.800 0.127 0.000 2.681 560 G HA2 -0.225 nan 3.960 nan 0.000 0.220 560 G HA3 -0.225 nan 3.960 nan 0.000 0.220 560 G C -0.884 174.087 174.900 0.118 0.000 1.353 560 G CA 0.145 45.309 45.100 0.108 0.000 0.872 560 G HN -0.594 7.693 8.290 0.120 0.075 0.557 561 T N -4.074 110.569 114.554 0.148 0.000 3.332 561 T HA 0.228 nan 4.350 nan 0.000 0.304 561 T C -0.839 174.023 174.700 0.270 0.000 0.971 561 T CA -0.989 61.204 62.100 0.154 0.000 0.954 561 T CB 0.204 69.134 68.868 0.104 0.000 1.175 561 T HN -0.050 8.294 8.240 0.174 0.000 0.519 562 F N 2.944 122.939 119.950 0.076 0.000 2.390 562 F HA 0.322 nan 4.527 nan 0.000 0.314 562 F C -0.032 175.695 175.800 -0.122 0.000 1.012 562 F CA -0.936 57.104 58.000 0.066 0.000 1.122 562 F CB 1.534 40.497 39.000 -0.061 0.000 1.829 562 F HN -0.640 7.839 8.300 0.299 0.000 0.557 563 V N 0.512 119.620 119.914 -1.343 0.000 2.515 563 V HA -0.290 nan 4.120 nan 0.000 0.250 563 V C 2.173 177.994 176.094 -0.454 0.000 1.058 563 V CA 3.356 64.930 62.300 -1.211 0.000 1.064 563 V CB -0.747 30.114 31.823 -1.603 0.000 0.675 563 V HN 0.311 6.946 8.190 -2.593 0.000 0.461 564 C N -1.242 117.852 119.300 -0.344 0.000 2.429 564 C HA -0.352 nan 4.460 nan 0.000 0.277 564 C C 1.783 176.587 174.990 -0.311 0.000 1.262 564 C CA 3.584 62.489 59.018 -0.187 0.000 1.733 564 C CB -1.403 26.314 27.740 -0.039 0.000 2.010 564 C HN 0.038 8.063 8.230 -0.342 0.000 0.483 565 N N -0.869 117.762 118.700 -0.114 0.000 2.270 565 N HA -0.296 nan 4.740 nan 0.000 0.181 565 N C 1.177 176.760 175.510 0.122 0.000 1.016 565 N CA 3.155 56.212 53.050 0.012 0.000 0.870 565 N CB 0.011 38.550 38.487 0.088 0.000 0.979 565 N HN -0.358 7.999 8.380 -0.038 0.000 0.431 566 H N 1.776 120.856 119.070 0.016 0.000 2.290 566 H HA -0.279 nan 4.556 nan 0.000 0.298 566 H C 2.116 177.521 175.328 0.128 0.000 1.087 566 H CA 4.083 60.178 56.048 0.078 0.000 1.291 566 H CB 0.231 29.989 29.762 -0.006 0.000 1.369 566 H HN -0.443 7.903 8.280 0.138 0.017 0.492 567 L N -0.992 120.316 121.223 0.141 0.000 2.093 567 L HA -0.331 nan 4.340 nan 0.000 0.208 567 L C 1.409 178.409 176.870 0.217 0.000 1.085 567 L CA 3.088 58.021 54.840 0.154 0.000 0.755 567 L CB -0.553 41.697 42.059 0.318 0.000 0.904 567 L HN -0.063 8.277 8.230 0.184 0.000 0.435 568 F N 0.255 120.212 119.950 0.011 0.000 2.102 568 F HA -0.413 nan 4.527 nan 0.000 0.298 568 F C 1.278 177.094 175.800 0.026 0.000 1.105 568 F CA 2.023 60.038 58.000 0.025 0.000 1.239 568 F CB -0.638 38.278 39.000 -0.139 0.000 0.991 568 F HN -0.422 7.983 8.300 0.175 0.000 0.474 569 Y N -0.208 120.054 120.300 -0.064 0.000 2.145 569 Y HA -0.471 nan 4.550 nan 0.000 0.286 569 Y C 1.998 177.845 175.900 -0.088 0.000 1.145 569 Y CA 4.120 62.143 58.100 -0.129 0.000 1.148 569 Y CB 0.249 38.671 38.460 -0.063 0.000 0.981 569 Y HN 0.436 8.849 8.280 0.222 0.000 0.507 570 G N -2.118 106.712 108.800 0.050 0.000 2.442 570 G HA2 -0.466 nan 3.960 nan 0.000 0.219 570 G HA3 -0.466 nan 3.960 nan 0.000 0.219 570 G C 0.734 175.577 174.900 -0.095 0.000 1.141 570 G CA 2.095 47.176 45.100 -0.032 0.000 0.763 570 G HN 0.094 8.447 8.290 0.104 0.000 0.554 571 L N 1.766 122.961 121.223 -0.048 0.000 2.017 571 L HA -0.226 nan 4.340 nan 0.000 0.208 571 L C 1.735 178.500 176.870 -0.175 0.000 1.073 571 L CA 3.305 58.120 54.840 -0.041 0.000 0.745 571 L CB 0.012 42.117 42.059 0.076 0.000 0.894 571 L HN 0.133 8.376 8.230 0.022 0.000 0.432 572 M N -2.877 116.523 119.600 -0.333 0.000 2.296 572 M HA -0.297 nan 4.480 nan 0.000 0.265 572 M C 2.782 178.465 176.300 -1.027 0.000 1.064 572 M CA 0.822 55.744 55.300 -0.630 0.000 1.109 572 M CB -2.015 30.108 32.600 -0.794 0.000 1.396 572 M HN -0.339 7.789 8.290 -0.270 0.000 0.430 573 D N 0.651 120.480 120.400 -0.952 0.000 2.097 573 D HA -0.262 nan 4.640 nan 0.000 0.197 573 D C 2.281 178.385 176.300 -0.326 0.000 0.984 573 D CA 3.902 57.526 54.000 -0.628 0.000 0.826 573 D CB 0.056 40.684 40.800 -0.286 0.000 0.973 573 D HN 0.041 7.918 8.370 -0.787 0.020 0.460 574 E N -0.517 119.566 120.200 -0.195 0.000 2.085 574 E HA -0.321 nan 4.350 nan 0.000 0.194 574 E C 2.823 179.409 176.600 -0.023 0.000 0.994 574 E CA 2.915 59.292 56.400 -0.040 0.000 0.801 574 E CB -0.148 29.600 29.700 0.080 0.000 0.743 574 E HN -0.500 7.746 8.360 -0.189 0.000 0.453 575 I N -0.434 120.085 120.570 -0.085 0.000 2.179 575 I HA -0.453 nan 4.170 nan 0.000 0.242 575 I C 2.444 178.497 176.117 -0.107 0.000 1.088 575 I CA 4.224 65.489 61.300 -0.059 0.000 1.357 575 I CB -0.076 37.856 38.000 -0.113 0.000 1.051 575 I HN 0.225 8.344 8.210 -0.152 0.000 0.409 576 S N -0.005 115.577 115.700 -0.197 0.000 2.383 576 S HA -0.208 nan 4.470 nan 0.000 0.227 576 S C 1.692 176.222 174.600 -0.115 0.000 1.026 576 S CA 3.000 61.124 58.200 -0.126 0.000 0.981 576 S CB -0.111 63.018 63.200 -0.118 0.000 0.818 576 S HN -0.275 7.844 8.310 -0.318 0.000 0.472 577 R N -2.416 117.955 120.500 -0.215 0.000 2.156 577 R HA -0.011 nan 4.340 nan 0.000 0.207 577 R C 1.403 177.464 176.300 -0.398 0.000 1.040 577 R CA 1.779 57.679 56.100 -0.334 0.000 1.013 577 R CB 1.199 31.185 30.300 -0.524 0.000 0.931 577 R HN -0.469 7.637 8.270 -0.247 0.016 0.465 578 H N -6.433 112.535 119.070 -0.170 0.000 3.622 578 H HA 0.227 nan 4.556 nan 0.000 0.259 578 H C -0.516 174.472 175.328 -0.566 0.000 1.145 578 H CA 0.154 55.979 56.048 -0.372 0.000 1.178 578 H CB 3.214 32.660 29.762 -0.527 0.000 1.542 578 H HN -0.266 7.879 8.280 -0.225 0.000 0.586 579 H N -0.441 118.676 119.070 0.078 0.000 2.695 579 H HA 0.407 nan 4.556 nan 0.000 0.222 579 H C -1.980 173.300 175.328 -0.080 0.000 1.412 579 H CA -1.856 54.212 56.048 0.033 0.000 1.347 579 H CB 0.467 30.196 29.762 -0.056 0.000 1.858 579 H HN -0.079 8.073 8.280 -0.030 0.110 0.519 580 P HA -0.112 nan 4.420 nan 0.000 0.234 580 P C -0.416 176.917 177.300 0.055 0.000 1.167 580 P CA 1.482 64.609 63.100 0.045 0.000 0.763 580 P CB -0.340 31.395 31.700 0.057 0.000 0.835 581 H N -4.872 114.236 119.070 0.063 0.000 2.544 581 H HA 0.067 nan 4.556 nan 0.000 0.269 581 H C -0.244 175.109 175.328 0.042 0.000 0.970 581 H CA -0.650 55.426 56.048 0.047 0.000 1.219 581 H CB 0.020 29.810 29.762 0.048 0.000 1.421 581 H HN -0.260 8.003 8.280 0.117 0.087 0.555 582 I N 1.769 122.041 120.570 -0.497 0.000 2.529 582 I HA -0.175 nan 4.170 nan 0.000 0.284 582 I C -0.700 175.342 176.117 -0.125 0.000 1.082 582 I CA 0.534 61.641 61.300 -0.322 0.000 1.406 582 I CB 0.436 38.227 38.000 -0.348 0.000 1.405 582 I HN -0.370 7.521 8.210 -0.449 0.050 0.548 583 R N 6.509 126.968 120.500 -0.068 0.000 2.229 583 R HA 0.268 nan 4.340 nan 0.000 0.332 583 R C -1.339 174.946 176.300 -0.026 0.000 0.989 583 R CA -0.898 55.187 56.100 -0.025 0.000 0.842 583 R CB 1.326 31.623 30.300 -0.004 0.000 1.119 583 R HN 0.220 8.450 8.270 -0.066 0.000 0.456 584 G N 1.974 110.772 108.800 -0.002 0.000 2.574 584 G HA2 0.839 nan 3.960 nan 0.000 0.299 584 G HA3 0.839 nan 3.960 nan 0.000 0.299 584 G C -2.524 172.418 174.900 0.069 0.000 1.298 584 G CA -1.489 43.617 45.100 0.009 0.000 0.952 584 G HN 0.142 8.441 8.290 0.016 0.000 0.477 585 G N -1.783 107.046 108.800 0.049 0.000 2.489 585 G HA2 0.329 nan 3.960 nan 0.000 0.305 585 G HA3 0.329 nan 3.960 nan 0.000 0.305 585 G C -3.495 171.302 174.900 -0.171 0.000 1.311 585 G CA 0.003 45.122 45.100 0.031 0.000 0.813 585 G HN -0.301 7.988 8.290 -0.002 0.000 0.480 586 F N -1.161 118.389 119.950 -0.666 0.000 2.578 586 F HA 0.964 nan 4.527 nan 0.000 0.311 586 F C -2.283 173.231 175.800 -0.477 0.000 1.094 586 F CA -1.495 56.099 58.000 -0.678 0.000 0.923 586 F CB 4.146 42.438 39.000 -1.180 0.000 1.230 586 F HN 0.070 8.078 8.300 -0.488 0.000 0.450 587 I N 4.072 124.281 120.570 -0.602 0.000 2.533 587 I HA 0.445 nan 4.170 nan 0.000 0.290 587 I C -2.165 173.794 176.117 -0.262 0.000 1.056 587 I CA -0.982 60.154 61.300 -0.273 0.000 1.057 587 I CB 3.691 41.559 38.000 -0.220 0.000 1.240 587 I HN 0.719 8.204 8.210 -1.208 0.000 0.423 588 H N 6.580 125.693 119.070 0.071 0.000 2.472 588 H HA 0.738 nan 4.556 nan 0.000 0.335 588 H C -0.984 174.363 175.328 0.033 0.000 1.136 588 H CA -1.077 55.050 56.048 0.133 0.000 1.264 588 H CB 2.480 32.350 29.762 0.181 0.000 1.486 588 H HN 0.569 8.850 8.280 0.175 0.104 0.517 589 I N -2.511 118.174 120.570 0.190 0.000 2.785 589 I HA 0.668 nan 4.170 nan 0.000 0.302 589 I C -2.661 173.490 176.117 0.055 0.000 1.069 589 I CA -4.011 57.342 61.300 0.089 0.000 1.045 589 I CB 2.196 40.235 38.000 0.065 0.000 1.236 589 I HN 0.575 8.947 8.210 0.269 0.000 0.429 590 P HA -0.025 nan 4.420 nan 0.000 0.274 590 P C -1.570 175.755 177.300 0.043 0.000 1.260 590 P CA -0.429 62.664 63.100 -0.012 0.000 0.793 590 P CB 0.465 32.178 31.700 0.021 0.000 1.048 591 Y N -3.388 116.941 120.300 0.048 0.000 2.511 591 Y HA -0.181 nan 4.550 nan 0.000 0.347 591 Y C 0.789 176.715 175.900 0.044 0.000 1.257 591 Y CA 0.979 59.108 58.100 0.048 0.000 1.469 591 Y CB 0.596 39.077 38.460 0.035 0.000 1.353 591 Y HN 0.098 8.366 8.280 -0.020 0.000 0.617 592 I N -4.858 115.851 120.570 0.232 0.000 2.797 592 I HA 0.374 nan 4.170 nan 0.000 0.310 592 I C -0.906 175.264 176.117 0.088 0.000 0.990 592 I CA -3.071 58.308 61.300 0.131 0.000 1.228 592 I CB -0.420 37.637 38.000 0.095 0.000 1.406 592 I HN 0.066 8.746 8.210 0.254 -0.317 0.534 593 P HA -0.272 nan 4.420 nan 0.000 0.216 593 P C 1.115 178.411 177.300 -0.007 0.000 1.154 593 P CA 3.207 66.324 63.100 0.028 0.000 0.865 593 P CB -0.280 31.438 31.700 0.030 0.000 0.789 594 E N -3.824 116.373 120.200 -0.004 0.000 2.331 594 E HA -0.266 nan 4.350 nan 0.000 0.199 594 E C 1.881 178.444 176.600 -0.062 0.000 1.008 594 E CA 2.968 59.354 56.400 -0.022 0.000 0.843 594 E CB -1.294 28.402 29.700 -0.005 0.000 0.761 594 E HN 0.557 8.899 8.360 0.014 0.027 0.507 595 Q N -3.819 115.918 119.800 -0.104 0.000 2.356 595 Q HA 0.098 nan 4.340 nan 0.000 0.205 595 Q C 0.475 176.259 176.000 -0.361 0.000 0.901 595 Q CA 0.968 56.627 55.803 -0.240 0.000 0.938 595 Q CB 1.099 29.640 28.738 -0.327 0.000 1.081 595 Q HN -0.269 7.890 8.270 -0.070 0.068 0.517 596 T N -3.048 111.370 114.554 -0.226 0.000 3.269 596 T HA 0.276 nan 4.350 nan 0.000 0.269 596 T C 0.233 174.872 174.700 -0.100 0.000 0.993 596 T CA -0.653 61.336 62.100 -0.185 0.000 0.909 596 T CB -0.688 68.128 68.868 -0.087 0.000 1.115 596 T HN -0.062 7.978 8.240 -0.136 0.119 0.543 597 L N -0.687 120.478 121.223 -0.096 0.000 2.162 597 L HA -0.039 nan 4.340 nan 0.000 0.205 597 L C 1.447 178.286 176.870 -0.052 0.000 1.086 597 L CA 2.372 57.177 54.840 -0.059 0.000 0.778 597 L CB -0.181 41.848 42.059 -0.050 0.000 0.928 597 L HN 0.083 8.167 8.230 -0.121 0.074 0.446 598 Q N -3.266 116.495 119.800 -0.065 0.000 2.384 598 Q HA -0.038 nan 4.340 nan 0.000 0.207 598 Q C -1.283 174.687 176.000 -0.050 0.000 0.904 598 Q CA 0.421 56.193 55.803 -0.051 0.000 0.933 598 Q CB 0.449 29.156 28.738 -0.052 0.000 1.077 598 Q HN 0.169 8.388 8.270 -0.084 0.000 0.522 599 K N -0.450 119.912 120.400 -0.064 0.000 2.535 599 K HA 0.202 nan 4.320 nan 0.000 0.253 599 K C -1.320 175.261 176.600 -0.032 0.000 0.953 599 K CA -1.146 55.114 56.287 -0.045 0.000 0.863 599 K CB 0.875 33.341 32.500 -0.056 0.000 1.111 599 K HN -0.587 7.610 8.250 -0.087 0.000 0.431 600 S N 3.720 119.415 115.700 -0.008 0.000 2.498 600 S HA 0.009 nan 4.470 nan 0.000 0.281 600 S C -0.567 174.055 174.600 0.037 0.000 1.265 600 S CA 0.560 58.764 58.200 0.007 0.000 1.071 600 S CB -0.195 63.011 63.200 0.009 0.000 0.894 600 S HN 0.249 8.556 8.310 -0.006 0.000 0.491 601 A N 5.469 128.327 122.820 0.064 0.000 2.587 601 A HA 0.425 nan 4.320 nan 0.000 0.293 601 A C -3.165 174.498 177.584 0.130 0.000 1.087 601 A CA -1.738 50.378 52.037 0.133 0.000 0.692 601 A CB 0.742 19.907 19.000 0.274 0.000 1.291 601 A HN -0.056 8.121 8.150 0.045 0.000 0.407 602 P HA 0.083 nan 4.420 nan 0.000 0.270 602 P C -1.784 175.598 177.300 0.136 0.000 1.223 602 P CA 0.091 63.245 63.100 0.090 0.000 0.785 602 P CB 0.598 32.330 31.700 0.052 0.000 0.923 603 S N -1.768 113.990 115.700 0.097 0.000 2.656 603 S HA 0.562 nan 4.470 nan 0.000 0.273 603 S C -1.787 172.854 174.600 0.068 0.000 1.168 603 S CA -0.834 57.436 58.200 0.116 0.000 0.817 603 S CB 3.069 66.346 63.200 0.128 0.000 1.146 603 S HN -0.275 8.073 8.310 0.064 0.000 0.475 604 L N 0.169 121.437 121.223 0.075 0.000 2.422 604 L HA 0.394 nan 4.340 nan 0.000 0.264 604 L C -1.240 175.690 176.870 0.099 0.000 0.984 604 L CA -0.918 53.957 54.840 0.059 0.000 0.819 604 L CB 3.512 45.596 42.059 0.042 0.000 1.330 604 L HN -0.036 8.254 8.230 0.099 0.000 0.410 605 S N 0.997 116.785 115.700 0.147 0.000 2.579 605 S HA -0.005 nan 4.470 nan 0.000 0.275 605 S C 1.296 175.958 174.600 0.104 0.000 1.345 605 S CA -0.400 57.878 58.200 0.131 0.000 1.031 605 S CB 1.153 64.445 63.200 0.153 0.000 0.892 605 S HN 0.350 8.774 8.310 0.190 0.000 0.529 606 L N 2.152 123.409 121.223 0.056 0.000 2.127 606 L HA -0.312 nan 4.340 nan 0.000 0.211 606 L C 0.821 177.691 176.870 -0.001 0.000 1.089 606 L CA 2.963 57.819 54.840 0.027 0.000 0.757 606 L CB -0.392 41.670 42.059 0.006 0.000 0.899 606 L HN 0.638 8.898 8.230 0.051 0.000 0.434 607 D N -3.607 116.775 120.400 -0.030 0.000 2.144 607 D HA -0.231 nan 4.640 nan 0.000 0.200 607 D C 2.811 179.046 176.300 -0.108 0.000 0.978 607 D CA 3.707 57.647 54.000 -0.100 0.000 0.833 607 D CB -0.852 39.842 40.800 -0.177 0.000 0.961 607 D HN 0.516 8.862 8.370 -0.020 0.012 0.470 608 H N 0.814 119.879 119.070 -0.008 0.000 2.395 608 H HA -0.123 nan 4.556 nan 0.000 0.299 608 H C 2.633 177.954 175.328 -0.010 0.000 1.070 608 H CA 3.528 59.572 56.048 -0.007 0.000 1.356 608 H CB 0.327 30.089 29.762 0.000 0.000 1.401 608 H HN -0.456 7.748 8.280 0.095 0.133 0.524 609 I N -0.445 120.189 120.570 0.108 0.000 2.202 609 I HA -0.535 nan 4.170 nan 0.000 0.242 609 I C 1.514 177.636 176.117 0.010 0.000 1.091 609 I CA 4.454 65.784 61.300 0.051 0.000 1.368 609 I CB 0.105 38.132 38.000 0.046 0.000 1.058 609 I HN -0.113 8.167 8.210 0.118 0.000 0.410 610 T N -1.943 112.603 114.554 -0.014 0.000 2.867 610 T HA -0.349 nan 4.350 nan 0.000 0.268 610 T C 1.758 176.434 174.700 -0.039 0.000 1.057 610 T CA 4.009 66.082 62.100 -0.044 0.000 1.136 610 T CB -0.772 68.057 68.868 -0.065 0.000 0.874 610 T HN 0.112 8.345 8.240 -0.010 0.000 0.466 611 K N 1.908 122.292 120.400 -0.027 0.000 2.057 611 K HA -0.353 nan 4.320 nan 0.000 0.207 611 K C 1.687 178.284 176.600 -0.006 0.000 1.049 611 K CA 3.176 59.451 56.287 -0.020 0.000 0.931 611 K CB -0.206 32.286 32.500 -0.014 0.000 0.714 611 K HN -0.448 7.786 8.250 -0.027 0.000 0.440 612 A N -0.469 122.357 122.820 0.010 0.000 1.933 612 A HA -0.203 nan 4.320 nan 0.000 0.218 612 A C 2.379 179.952 177.584 -0.019 0.000 1.175 612 A CA 2.974 55.014 52.037 0.005 0.000 0.628 612 A CB -0.713 18.296 19.000 0.015 0.000 0.814 612 A HN -0.195 7.970 8.150 0.025 0.000 0.444 613 L N -1.898 119.305 121.223 -0.033 0.000 2.141 613 L HA -0.288 nan 4.340 nan 0.000 0.209 613 L C 1.936 178.773 176.870 -0.055 0.000 1.094 613 L CA 2.715 57.522 54.840 -0.055 0.000 0.763 613 L CB -0.800 41.219 42.059 -0.067 0.000 0.908 613 L HN -0.190 8.024 8.230 -0.027 0.000 0.437 614 K N 0.223 120.594 120.400 -0.048 0.000 2.057 614 K HA -0.268 nan 4.320 nan 0.000 0.206 614 K C 2.554 179.133 176.600 -0.035 0.000 1.050 614 K CA 3.608 59.867 56.287 -0.046 0.000 0.935 614 K CB -0.109 32.365 32.500 -0.044 0.000 0.715 614 K HN -0.356 7.868 8.250 -0.044 0.000 0.439 615 I N -0.862 119.693 120.570 -0.024 0.000 2.286 615 I HA -0.464 nan 4.170 nan 0.000 0.248 615 I C 1.584 177.693 176.117 -0.014 0.000 1.115 615 I CA 3.413 64.705 61.300 -0.013 0.000 1.392 615 I CB -0.269 37.729 38.000 -0.004 0.000 1.065 615 I HN -0.287 7.909 8.210 -0.023 0.000 0.418 616 A N -0.545 122.260 122.820 -0.025 0.000 1.877 616 A HA -0.345 nan 4.320 nan 0.000 0.216 616 A C 1.693 179.257 177.584 -0.032 0.000 1.186 616 A CA 3.324 55.344 52.037 -0.029 0.000 0.620 616 A CB -1.109 17.863 19.000 -0.048 0.000 0.822 616 A HN 0.134 8.267 8.150 -0.029 0.000 0.443 617 A N -2.103 120.690 122.820 -0.044 0.000 1.902 617 A HA -0.287 nan 4.320 nan 0.000 0.217 617 A C 2.195 179.757 177.584 -0.036 0.000 1.181 617 A CA 3.218 55.226 52.037 -0.047 0.000 0.623 617 A CB -0.560 18.406 19.000 -0.058 0.000 0.818 617 A HN -0.345 7.775 8.150 -0.050 0.000 0.443 618 V N -2.095 117.801 119.914 -0.031 0.000 2.307 618 V HA -0.471 nan 4.120 nan 0.000 0.245 618 V C 2.103 178.186 176.094 -0.019 0.000 1.045 618 V CA 5.000 67.283 62.300 -0.028 0.000 1.024 618 V CB -0.858 30.950 31.823 -0.024 0.000 0.651 618 V HN -0.015 8.156 8.190 -0.031 0.000 0.449 619 T N 1.240 115.798 114.554 0.007 0.000 2.788 619 T HA -0.312 nan 4.350 nan 0.000 0.268 619 T C 1.538 176.271 174.700 0.054 0.000 1.044 619 T CA 5.000 67.133 62.100 0.055 0.000 1.139 619 T CB -0.609 68.299 68.868 0.066 0.000 0.867 619 T HN 0.043 8.284 8.240 0.002 0.000 0.454 620 A N 0.146 122.978 122.820 0.019 0.000 1.969 620 A HA -0.205 nan 4.320 nan 0.000 0.218 620 A C 1.187 178.768 177.584 -0.005 0.000 1.169 620 A CA 2.805 54.851 52.037 0.014 0.000 0.635 620 A CB -0.777 18.219 19.000 -0.007 0.000 0.810 620 A HN 0.061 8.213 8.150 0.004 0.000 0.445 621 A N -2.027 120.777 122.820 -0.027 0.000 1.898 621 A HA -0.182 nan 4.320 nan 0.000 0.216 621 A C 1.961 179.499 177.584 -0.076 0.000 1.181 621 A CA 2.861 54.873 52.037 -0.042 0.000 0.620 621 A CB -0.346 18.627 19.000 -0.044 0.000 0.819 621 A HN -0.319 7.732 8.150 -0.027 0.082 0.442 622 V N -3.824 116.011 119.914 -0.132 0.000 2.488 622 V HA -0.127 nan 4.120 nan 0.000 0.246 622 V C 0.899 176.741 176.094 -0.421 0.000 1.046 622 V CA 2.970 65.097 62.300 -0.288 0.000 1.053 622 V CB 0.323 31.915 31.823 -0.385 0.000 0.679 622 V HN -0.456 7.674 8.190 -0.100 0.000 0.458 623 H N -1.661 117.405 119.070 -0.006 0.000 2.511 623 H HA 0.131 nan 4.556 nan 0.000 0.328 623 H C -0.144 175.182 175.328 -0.003 0.000 1.044 623 H CA -0.986 55.059 56.048 -0.005 0.000 1.212 623 H CB 1.592 31.350 29.762 -0.006 0.000 1.428 623 H HN -0.186 8.071 8.280 -0.038 0.000 0.483 624 E N 4.590 124.869 120.200 0.132 0.000 2.028 624 E HA -0.305 nan 4.350 nan 0.000 0.191 624 E C -0.372 176.268 176.600 0.068 0.000 0.988 624 E CA 2.395 58.841 56.400 0.077 0.000 0.799 624 E CB -0.011 29.727 29.700 0.062 0.000 0.755 624 E HN 0.624 9.065 8.360 0.136 0.000 0.447 625 D N -1.961 118.483 120.400 0.074 0.000 2.414 625 D HA 0.151 nan 4.640 nan 0.000 0.241 625 D C -1.287 175.013 176.300 -0.001 0.000 1.008 625 D CA -1.775 52.242 54.000 0.029 0.000 1.001 625 D CB 2.458 43.268 40.800 0.017 0.000 1.277 625 D HN -0.615 7.825 8.370 0.116 0.000 0.538 626 D N -1.574 118.812 120.400 -0.024 0.000 2.268 626 D HA 0.196 nan 4.640 nan 0.000 0.249 626 D C -0.942 175.321 176.300 -0.061 0.000 1.008 626 D CA -0.928 53.044 54.000 -0.047 0.000 0.939 626 D CB 1.868 42.647 40.800 -0.034 0.000 1.170 626 D HN 0.179 8.538 8.370 -0.018 0.000 0.468 627 I N -2.908 117.619 120.570 -0.072 0.000 2.797 627 I HA 0.271 nan 4.170 nan 0.000 0.310 627 I C -0.078 176.013 176.117 -0.042 0.000 0.990 627 I CA -1.841 59.420 61.300 -0.065 0.000 1.228 627 I CB 1.253 39.207 38.000 -0.076 0.000 1.406 627 I HN -0.315 7.852 8.210 -0.071 0.000 0.534 628 E N 3.061 123.241 120.200 -0.034 0.000 2.360 628 E HA 0.161 nan 4.350 nan 0.000 0.253 628 E C -1.096 175.494 176.600 -0.016 0.000 1.189 628 E CA -0.890 55.496 56.400 -0.024 0.000 1.252 628 E CB -1.195 nan 29.700 nan 0.000 1.408 628 E HN 0.293 8.632 8.360 -0.035 0.000 0.464 629 T N 3.544 118.091 114.554 -0.012 0.000 2.791 629 T HA 0.277 nan 4.350 nan 0.000 0.288 629 T C -0.907 173.797 174.700 0.006 0.000 0.999 629 T CA 0.091 62.188 62.100 -0.005 0.000 0.952 629 T CB 0.729 69.592 68.868 -0.008 0.000 0.938 629 T HN -0.249 7.982 8.240 -0.015 0.000 0.444 630 G N 0.000 108.808 108.800 0.013 0.000 5.446 630 G HA2 0.000 nan 3.960 nan 0.000 0.244 630 G HA3 0.000 nan 3.960 nan 0.000 0.244 630 G CA 0.000 45.118 45.100 0.030 0.000 0.502 630 G HN 0.000 8.296 8.290 0.009 0.000 0.925