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 2ouy_1_A DATA FIRST_RESID 447 DATA SEQUENCE HMSICTSEEW QGLMQFTLPV RLCKEIELFH FDIGPFENMW PGIFVYMVHR DATA SEQUENCE SCGTSCFELE KLCRFIMSVK KNYRRVPYHN WKHAVTVAHC MYAILQNNHT DATA SEQUENCE LFTDLERKGL LIACLCHNLD HRGFSNSYLQ KFDHPLAALY STSTMEQHHF DATA SEQUENCE SQTVSILQLE GHNIFSTLSS SEYEQVLEII RKAIIATDLA LYFGNRKQLE DATA SEQUENCE EMYQTGSLNL NNQSHRDRVI GLMMTACDLC SVTKLWPVTK LTANDIYAEF DATA SEQUENCE WAEGDEMKKL GIQPIPMMDR DKKDEVPQGQ LGFYNAVAIP CYTTLTQILP DATA SEQUENCE PTEPLLKACR DNLSQWEKVI RGEETATWIS 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 447 H HA 0.000 nan 4.556 nan 0.000 0.296 447 H C 0.000 175.307 175.328 -0.035 0.000 0.993 447 H CA 0.000 56.036 56.048 -0.021 0.000 1.023 447 H CB 0.000 29.744 29.762 -0.031 0.000 1.292 448 M N 1.888 121.426 119.600 -0.103 0.000 2.146 448 M HA 0.325 4.804 4.480 -0.002 0.000 0.357 448 M C -0.156 176.113 176.300 -0.052 0.000 1.261 448 M CA -0.003 55.217 55.300 -0.134 0.000 1.106 448 M CB 0.690 33.182 32.600 -0.180 0.000 1.612 448 M HN 0.408 nan 8.290 nan 0.000 0.470 449 S N 4.080 119.740 115.700 -0.066 0.000 2.562 449 S HA 0.473 4.942 4.470 -0.002 0.000 0.281 449 S C 0.245 174.811 174.600 -0.056 0.000 1.333 449 S CA -0.391 57.782 58.200 -0.044 0.000 1.052 449 S CB 0.485 63.658 63.200 -0.045 0.000 0.884 449 S HN 0.501 nan 8.310 nan 0.000 0.506 450 I N 2.203 122.758 120.570 -0.025 0.000 2.441 450 I HA 0.308 4.477 4.170 -0.002 0.000 0.295 450 I C 0.705 176.851 176.117 0.048 0.000 0.994 450 I CA -0.977 60.325 61.300 0.004 0.000 1.144 450 I CB 1.355 39.363 38.000 0.014 0.000 1.314 450 I HN 0.745 nan 8.210 nan 0.000 0.445 451 C N 2.711 122.065 119.300 0.090 0.000 2.705 451 C HA 0.461 4.920 4.460 -0.002 0.000 0.382 451 C C 1.171 176.251 174.990 0.150 0.000 1.322 451 C CA -0.448 58.623 59.018 0.089 0.000 2.290 451 C CB -0.048 27.753 27.740 0.103 0.000 2.650 451 C HN 0.903 nan 8.230 nan 0.000 0.695 452 T N -0.369 114.258 114.554 0.122 0.000 2.874 452 T HA 0.414 4.762 4.350 -0.002 0.000 0.281 452 T C 1.096 175.908 174.700 0.186 0.000 0.994 452 T CA 0.099 62.272 62.100 0.122 0.000 1.015 452 T CB 1.087 69.978 68.868 0.037 0.000 1.028 452 T HN 1.207 nan 8.240 nan 0.000 0.523 453 S N 0.487 116.257 115.700 0.117 0.000 2.383 453 S HA -0.131 4.338 4.470 -0.002 0.000 0.227 453 S C 1.587 175.894 174.600 -0.488 0.000 1.026 453 S CA 0.890 59.018 58.200 -0.120 0.000 0.981 453 S CB -0.697 62.495 63.200 -0.014 0.000 0.818 453 S HN 0.784 nan 8.310 nan 0.000 0.472 454 E N 1.780 121.841 120.200 -0.231 0.000 2.153 454 E HA -0.056 4.293 4.350 -0.002 0.000 0.194 454 E C 2.036 178.517 176.600 -0.199 0.000 0.988 454 E CA 1.382 57.651 56.400 -0.218 0.000 0.811 454 E CB -0.312 29.318 29.700 -0.116 0.000 0.746 454 E HN 0.739 nan 8.360 nan 0.000 0.466 455 E N 0.125 120.253 120.200 -0.120 0.000 2.015 455 E HA -0.130 4.219 4.350 -0.002 0.000 0.191 455 E C 2.049 178.651 176.600 0.004 0.000 0.991 455 E CA 1.274 57.648 56.400 -0.044 0.000 0.802 455 E CB -0.372 29.332 29.700 0.007 0.000 0.759 455 E HN 0.515 nan 8.360 nan 0.000 0.447 456 W N 1.329 122.612 121.300 -0.027 0.000 2.388 456 W HA -0.107 4.552 4.660 -0.002 0.000 0.294 456 W C 1.437 177.959 176.519 0.005 0.000 1.212 456 W CA 0.590 57.922 57.345 -0.020 0.000 1.271 456 W CB -0.658 28.776 29.460 -0.043 0.000 1.126 456 W HN 0.072 nan 8.180 nan 0.000 0.535 457 Q N 0.873 120.236 119.800 -0.728 0.000 2.124 457 Q HA -0.063 4.275 4.340 -0.002 0.000 0.202 457 Q C 2.740 178.611 176.000 -0.215 0.000 0.977 457 Q CA 1.867 57.276 55.803 -0.658 0.000 0.850 457 Q CB -0.664 27.558 28.738 -0.861 0.000 0.901 457 Q HN 0.461 nan 8.270 nan 0.000 0.429 458 G N 1.106 109.813 108.800 -0.155 0.000 2.402 458 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.216 458 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.216 458 G C 1.381 176.313 174.900 0.053 0.000 1.162 458 G CA 0.450 45.525 45.100 -0.042 0.000 0.777 458 G HN 0.241 nan 8.290 nan 0.000 0.539 459 L N 0.624 121.892 121.223 0.076 0.000 2.079 459 L HA 0.048 4.387 4.340 -0.002 0.000 0.210 459 L C 2.766 179.750 176.870 0.189 0.000 1.081 459 L CA 1.567 56.487 54.840 0.133 0.000 0.752 459 L CB -0.370 41.767 42.059 0.131 0.000 0.896 459 L HN 0.231 nan 8.230 nan 0.000 0.433 460 M N -1.432 118.271 119.600 0.171 0.000 2.267 460 M HA -0.192 4.286 4.480 -0.002 0.000 0.263 460 M C 1.644 178.040 176.300 0.160 0.000 1.063 460 M CA 1.245 56.655 55.300 0.184 0.000 1.090 460 M CB -0.287 32.420 32.600 0.178 0.000 1.392 460 M HN 0.316 nan 8.290 nan 0.000 0.422 461 Q N -0.623 119.257 119.800 0.132 0.000 2.425 461 Q HA 0.143 4.482 4.340 -0.002 0.000 0.204 461 Q C 0.158 176.236 176.000 0.130 0.000 0.933 461 Q CA 0.192 56.056 55.803 0.103 0.000 0.939 461 Q CB -0.223 28.547 28.738 0.054 0.000 1.044 461 Q HN 0.388 nan 8.270 nan 0.000 0.513 462 F N 1.678 121.657 119.950 0.048 0.000 2.518 462 F HA 0.073 4.599 4.527 -0.002 0.000 0.359 462 F C -0.111 175.721 175.800 0.052 0.000 1.118 462 F CA 0.615 58.642 58.000 0.045 0.000 1.287 462 F CB 0.817 39.852 39.000 0.058 0.000 1.132 462 F HN -0.298 nan 8.300 nan 0.000 0.587 463 T N 7.787 121.815 114.554 -0.877 0.000 2.937 463 T HA 0.278 4.627 4.350 -0.002 0.000 0.297 463 T C -0.991 173.129 174.700 -0.966 0.000 0.991 463 T CA -0.565 61.179 62.100 -0.593 0.000 0.990 463 T CB 1.107 69.798 68.868 -0.295 0.000 0.991 463 T HN 0.589 nan 8.240 nan 0.000 0.440 464 L N 5.941 126.837 121.223 -0.546 0.000 2.499 464 L HA 0.336 4.674 4.340 -0.002 0.000 0.273 464 L C -2.172 174.494 176.870 -0.341 0.000 1.195 464 L CA -1.108 53.495 54.840 -0.395 0.000 0.882 464 L CB -0.035 41.784 42.059 -0.400 0.000 1.133 464 L HN 0.366 nan 8.230 nan 0.000 0.483 465 P HA 0.006 nan 4.420 nan 0.000 0.266 465 P C 0.905 178.092 177.300 -0.189 0.000 1.195 465 P CA -0.292 62.688 63.100 -0.200 0.000 0.768 465 P CB 0.676 32.288 31.700 -0.145 0.000 0.838 466 V N 4.263 124.096 119.914 -0.135 0.000 2.324 466 V HA -0.315 3.804 4.120 -0.002 0.000 0.250 466 V C 2.411 178.439 176.094 -0.109 0.000 1.060 466 V CA 2.350 64.585 62.300 -0.109 0.000 1.042 466 V CB -1.090 30.692 31.823 -0.068 0.000 0.650 466 V HN 0.679 nan 8.190 nan 0.000 0.450 467 R N 0.527 120.971 120.500 -0.092 0.000 2.127 467 R HA -0.135 4.203 4.340 -0.002 0.000 0.238 467 R C 2.114 178.340 176.300 -0.123 0.000 1.134 467 R CA 1.708 57.765 56.100 -0.073 0.000 0.975 467 R CB -0.691 29.591 30.300 -0.029 0.000 0.865 467 R HN 0.412 nan 8.270 nan 0.000 0.447 468 L N 0.522 121.620 121.223 -0.209 0.000 2.240 468 L HA -0.070 4.268 4.340 -0.002 0.000 0.211 468 L C 2.524 179.161 176.870 -0.389 0.000 1.106 468 L CA 0.506 55.144 54.840 -0.335 0.000 0.793 468 L CB -0.440 41.359 42.059 -0.434 0.000 0.927 468 L HN 0.321 nan 8.230 nan 0.000 0.446 469 C N 0.127 119.234 119.300 -0.321 0.000 2.403 469 C HA -0.213 4.246 4.460 -0.002 0.000 0.277 469 C C 2.891 177.797 174.990 -0.139 0.000 1.248 469 C CA 1.114 59.978 59.018 -0.258 0.000 1.762 469 C CB -0.682 26.984 27.740 -0.123 0.000 2.014 469 C HN 0.461 nan 8.230 nan 0.000 0.486 470 K N 0.666 120.988 120.400 -0.131 0.000 2.005 470 K HA -0.094 4.225 4.320 -0.002 0.000 0.206 470 K C 2.123 178.644 176.600 -0.131 0.000 1.044 470 K CA 1.060 57.296 56.287 -0.085 0.000 0.942 470 K CB -0.152 32.320 32.500 -0.047 0.000 0.727 470 K HN 0.329 nan 8.250 nan 0.000 0.439 471 E N 0.897 120.985 120.200 -0.186 0.000 2.160 471 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 471 E C 1.960 178.212 176.600 -0.580 0.000 0.991 471 E CA 0.948 57.208 56.400 -0.233 0.000 0.810 471 E CB -0.190 29.453 29.700 -0.096 0.000 0.742 471 E HN 0.445 nan 8.360 nan 0.000 0.466 472 I N 1.305 121.390 120.570 -0.808 0.000 2.756 472 I HA -0.193 3.975 4.170 -0.002 0.000 0.262 472 I C 1.590 177.654 176.117 -0.090 0.000 1.225 472 I CA 0.937 61.728 61.300 -0.849 0.000 1.472 472 I CB 0.179 37.821 38.000 -0.597 0.000 1.094 472 I HN -0.085 nan 8.210 nan 0.000 0.454 473 E N 0.638 120.792 120.200 -0.075 0.000 2.427 473 E HA 0.076 4.424 4.350 -0.002 0.000 0.196 473 E C 0.598 177.097 176.600 -0.169 0.000 1.028 473 E CA 0.301 56.664 56.400 -0.062 0.000 0.864 473 E CB 0.025 29.684 29.700 -0.068 0.000 0.813 473 E HN 0.460 nan 8.360 nan 0.000 0.514 474 L N 0.347 121.504 121.223 -0.109 0.000 2.375 474 L HA 0.231 4.569 4.340 -0.002 0.000 0.271 474 L C 1.276 178.125 176.870 -0.036 0.000 1.107 474 L CA -0.580 54.200 54.840 -0.101 0.000 0.806 474 L CB 0.409 42.419 42.059 -0.080 0.000 1.146 474 L HN -0.111 nan 8.230 nan 0.000 0.447 475 F N 0.813 120.828 119.950 0.108 0.000 2.161 475 F HA -0.228 4.297 4.527 -0.002 0.000 0.300 475 F C 2.553 178.475 175.800 0.203 0.000 1.089 475 F CA 1.372 59.460 58.000 0.147 0.000 1.282 475 F CB -0.300 38.760 39.000 0.100 0.000 1.010 475 F HN 0.668 nan 8.300 nan 0.000 0.485 476 H N -1.071 118.221 119.070 0.370 0.000 2.563 476 H HA -0.095 4.459 4.556 -0.002 0.000 0.272 476 H C 0.658 176.132 175.328 0.242 0.000 1.005 476 H CA -0.151 56.051 56.048 0.257 0.000 1.171 476 H CB -1.276 28.599 29.762 0.188 0.000 1.351 476 H HN 0.194 nan 8.280 nan 0.000 0.602 477 F N 3.616 123.400 119.950 -0.277 0.000 2.623 477 F HA 0.017 4.543 4.527 -0.002 0.000 0.383 477 F C 0.002 175.705 175.800 -0.162 0.000 1.077 477 F CA -0.153 57.694 58.000 -0.255 0.000 1.268 477 F CB 0.380 39.173 39.000 -0.345 0.000 1.053 477 F HN 0.134 nan 8.300 nan 0.000 0.571 478 D N 6.457 126.402 120.400 -0.758 0.000 2.381 478 D HA 0.169 4.808 4.640 -0.002 0.000 0.235 478 D C 0.969 176.767 176.300 -0.837 0.000 1.068 478 D CA -0.462 53.187 54.000 -0.585 0.000 0.832 478 D CB 0.523 41.164 40.800 -0.266 0.000 1.101 478 D HN 0.532 nan 8.370 nan 0.000 0.515 479 I N 1.319 121.515 120.570 -0.623 0.000 3.001 479 I HA 0.174 4.343 4.170 -0.002 0.000 0.268 479 I C 1.780 178.004 176.117 0.178 0.000 1.267 479 I CA 0.264 61.436 61.300 -0.213 0.000 1.472 479 I CB -0.244 37.579 38.000 -0.296 0.000 1.089 479 I HN 0.383 nan 8.210 nan 0.000 0.468 480 G N 3.498 112.273 108.800 -0.042 0.000 2.649 480 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.220 480 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.220 480 G C -0.298 174.595 174.900 -0.012 0.000 1.189 480 G CA 1.381 46.515 45.100 0.058 0.000 0.777 480 G HN 0.518 nan 8.290 nan 0.000 0.602 481 P HA 0.177 nan 4.420 nan 0.000 0.255 481 P C -0.461 176.357 177.300 -0.803 0.000 1.357 481 P CA 0.205 62.928 63.100 -0.629 0.000 0.839 481 P CB -0.353 30.873 31.700 -0.790 0.000 1.356 482 F N -0.776 119.210 119.950 0.059 0.000 2.749 482 F HA 0.313 4.838 4.527 -0.002 0.000 0.380 482 F C 1.819 177.395 175.800 -0.373 0.000 1.365 482 F CA -0.609 57.381 58.000 -0.016 0.000 1.186 482 F CB 0.205 39.288 39.000 0.138 0.000 1.080 482 F HN -0.142 nan 8.300 nan 0.000 0.513 483 E N 2.160 121.967 120.200 -0.656 0.000 2.065 483 E HA -0.312 4.036 4.350 -0.002 0.000 0.201 483 E C 2.177 178.187 176.600 -0.983 0.000 1.016 483 E CA 2.289 57.707 56.400 -1.636 0.000 0.818 483 E CB -0.059 28.955 29.700 -1.144 0.000 0.749 483 E HN 0.541 nan 8.360 nan 0.000 0.453 484 N N 0.317 118.760 118.700 -0.429 0.000 2.430 484 N HA -0.204 4.535 4.740 -0.002 0.000 0.186 484 N C 1.527 176.956 175.510 -0.136 0.000 1.032 484 N CA 1.457 54.383 53.050 -0.207 0.000 0.893 484 N CB -0.253 38.186 38.487 -0.080 0.000 0.957 484 N HN 0.387 nan 8.380 nan 0.000 0.442 485 M N -1.582 117.950 119.600 -0.112 0.000 2.441 485 M HA 0.131 4.610 4.480 -0.002 0.000 0.244 485 M C 0.932 177.215 176.300 -0.028 0.000 1.122 485 M CA -0.149 55.097 55.300 -0.089 0.000 1.041 485 M CB -0.034 32.679 32.600 0.189 0.000 1.438 485 M HN -0.001 nan 8.290 nan 0.000 0.484 486 W N 1.511 122.805 121.300 -0.010 0.000 2.302 486 W HA -0.113 4.546 4.660 -0.002 0.000 0.320 486 W C -0.661 175.880 176.519 0.037 0.000 1.241 486 W CA 1.412 58.754 57.345 -0.005 0.000 1.264 486 W CB -2.623 26.831 29.460 -0.011 0.000 1.154 486 W HN 0.179 nan 8.180 nan 0.000 0.483 487 P HA -0.103 nan 4.420 nan 0.000 0.215 487 P C 1.907 179.243 177.300 0.059 0.000 1.153 487 P CA 2.884 66.177 63.100 0.321 0.000 0.853 487 P CB -0.508 31.309 31.700 0.196 0.000 0.788 488 G N -0.560 108.009 108.800 -0.384 0.000 2.422 488 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.218 488 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.218 488 G C 1.535 176.339 174.900 -0.159 0.000 1.140 488 G CA 0.358 45.036 45.100 -0.704 0.000 0.775 488 G HN 0.231 nan 8.290 nan 0.000 0.545 489 I N -0.495 120.030 120.570 -0.075 0.000 2.315 489 I HA -0.077 4.091 4.170 -0.002 0.000 0.248 489 I C 2.343 178.523 176.117 0.104 0.000 1.117 489 I CA 0.716 62.069 61.300 0.088 0.000 1.404 489 I CB -0.150 37.928 38.000 0.130 0.000 1.071 489 I HN 0.192 nan 8.210 nan 0.000 0.419 490 F N 0.983 120.929 119.950 -0.006 0.000 2.146 490 F HA -0.170 4.356 4.527 -0.002 0.000 0.298 490 F C 2.313 178.095 175.800 -0.030 0.000 1.096 490 F CA 1.403 59.391 58.000 -0.019 0.000 1.275 490 F CB -0.343 38.669 39.000 0.020 0.000 1.008 490 F HN -0.244 nan 8.300 nan 0.000 0.480 491 V N -0.217 119.691 119.914 -0.010 0.000 2.332 491 V HA -0.343 3.776 4.120 -0.002 0.000 0.248 491 V C 2.122 177.988 176.094 -0.379 0.000 1.055 491 V CA 2.292 64.463 62.300 -0.214 0.000 1.038 491 V CB -1.138 30.630 31.823 -0.092 0.000 0.651 491 V HN 0.552 nan 8.190 nan 0.000 0.450 492 Y N 0.215 120.366 120.300 -0.248 0.000 2.128 492 Y HA -0.290 4.259 4.550 -0.002 0.000 0.284 492 Y C 2.475 178.203 175.900 -0.287 0.000 1.154 492 Y CA 2.090 60.084 58.100 -0.177 0.000 1.149 492 Y CB -0.231 38.188 38.460 -0.070 0.000 0.976 492 Y HN 0.170 nan 8.280 nan 0.000 0.505 493 M N -1.380 117.966 119.600 -0.423 0.000 2.132 493 M HA -0.213 4.266 4.480 -0.002 0.000 0.263 493 M C 2.006 178.019 176.300 -0.479 0.000 1.065 493 M CA 1.505 56.312 55.300 -0.821 0.000 1.122 493 M CB -0.520 31.501 32.600 -0.965 0.000 1.365 493 M HN 0.153 nan 8.290 nan 0.000 0.411 494 V N -0.264 119.365 119.914 -0.475 0.000 2.343 494 V HA -0.298 3.820 4.120 -0.002 0.000 0.247 494 V C 2.048 178.130 176.094 -0.021 0.000 1.051 494 V CA 1.940 64.098 62.300 -0.237 0.000 1.036 494 V CB -1.051 30.620 31.823 -0.253 0.000 0.654 494 V HN 0.500 nan 8.190 nan 0.000 0.451 495 H N -0.624 118.337 119.070 -0.182 0.000 2.321 495 H HA -0.093 4.462 4.556 -0.002 0.000 0.300 495 H C 2.668 177.884 175.328 -0.186 0.000 1.087 495 H CA 1.153 57.108 56.048 -0.155 0.000 1.319 495 H CB 0.122 29.792 29.762 -0.153 0.000 1.379 495 H HN 0.201 nan 8.280 nan 0.000 0.501 496 R N 0.159 120.557 120.500 -0.170 0.000 2.073 496 R HA -0.088 4.250 4.340 -0.002 0.000 0.234 496 R C 2.573 178.883 176.300 0.017 0.000 1.134 496 R CA 1.021 57.034 56.100 -0.145 0.000 0.952 496 R CB -0.650 29.511 30.300 -0.231 0.000 0.850 496 R HN 0.193 nan 8.270 nan 0.000 0.433 497 S N -0.533 115.238 115.700 0.118 0.000 2.395 497 S HA -0.063 4.406 4.470 -0.002 0.000 0.225 497 S C 1.874 176.559 174.600 0.141 0.000 1.027 497 S CA 0.897 59.205 58.200 0.180 0.000 0.965 497 S CB 0.084 63.429 63.200 0.241 0.000 0.812 497 S HN 0.442 nan 8.310 nan 0.000 0.482 498 C N 0.636 119.977 119.300 0.067 0.000 2.935 498 C HA 0.653 5.111 4.460 -0.002 0.000 0.308 498 C C 1.140 176.107 174.990 -0.037 0.000 1.263 498 C CA -0.158 58.868 59.018 0.013 0.000 1.738 498 C CB -0.696 27.026 27.740 -0.029 0.000 2.237 498 C HN 0.775 nan 8.230 nan 0.000 0.600 499 G N 0.513 109.294 108.800 -0.033 0.000 2.640 499 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.686 499 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.686 499 G C 0.209 175.017 174.900 -0.154 0.000 1.229 499 G CA -0.145 44.904 45.100 -0.084 0.000 0.796 499 G HN 0.100 nan 8.290 nan 0.000 0.654 500 T N 0.620 115.026 114.554 -0.245 0.000 2.699 500 T HA -0.099 4.250 4.350 -0.002 0.000 0.268 500 T C 2.238 176.753 174.700 -0.308 0.000 1.036 500 T CA 2.179 64.007 62.100 -0.453 0.000 1.147 500 T CB -0.159 68.528 68.868 -0.302 0.000 0.862 500 T HN 0.821 nan 8.240 nan 0.000 0.446 501 S N -0.106 115.495 115.700 -0.166 0.000 2.582 501 S HA 0.155 4.623 4.470 -0.002 0.000 0.234 501 S C 1.861 176.400 174.600 -0.101 0.000 0.961 501 S CA -0.417 57.725 58.200 -0.097 0.000 0.953 501 S CB -0.418 62.741 63.200 -0.069 0.000 0.800 501 S HN 0.641 nan 8.310 nan 0.000 0.471 502 C N 1.271 120.471 119.300 -0.167 0.000 2.429 502 C HA 0.110 4.569 4.460 -0.002 0.000 0.277 502 C C 0.280 175.016 174.990 -0.423 0.000 1.262 502 C CA 0.724 59.533 59.018 -0.348 0.000 1.733 502 C CB -0.847 26.582 27.740 -0.519 0.000 2.010 502 C HN 0.407 nan 8.230 nan 0.000 0.483 503 F N 0.549 120.514 119.950 0.025 0.000 2.546 503 F HA 0.434 4.959 4.527 -0.002 0.000 0.320 503 F C -0.023 175.787 175.800 0.015 0.000 1.076 503 F CA -1.121 56.879 58.000 0.001 0.000 0.928 503 F CB 0.634 39.615 39.000 -0.032 0.000 1.189 503 F HN 0.072 nan 8.300 nan 0.000 0.465 504 E N 2.385 122.708 120.200 0.206 0.000 2.328 504 E HA 0.055 4.404 4.350 -0.002 0.000 0.265 504 E C 1.102 177.777 176.600 0.124 0.000 1.057 504 E CA -0.235 56.235 56.400 0.117 0.000 0.916 504 E CB 0.633 30.371 29.700 0.064 0.000 0.993 504 E HN 0.715 nan 8.360 nan 0.000 0.446 505 L N 5.493 126.805 121.223 0.148 0.000 2.034 505 L HA -0.301 4.038 4.340 -0.002 0.000 0.217 505 L C 1.570 178.518 176.870 0.129 0.000 1.077 505 L CA 2.198 57.145 54.840 0.179 0.000 0.769 505 L CB -0.446 41.728 42.059 0.191 0.000 0.890 505 L HN 0.663 nan 8.230 nan 0.000 0.435 506 E N -0.179 120.074 120.200 0.088 0.000 2.049 506 E HA -0.242 4.107 4.350 -0.002 0.000 0.198 506 E C 2.155 178.635 176.600 -0.201 0.000 1.007 506 E CA 1.929 58.324 56.400 -0.009 0.000 0.809 506 E CB -0.316 29.344 29.700 -0.067 0.000 0.749 506 E HN 0.510 nan 8.360 nan 0.000 0.450 507 K N 0.033 120.332 120.400 -0.168 0.000 2.097 507 K HA -0.120 4.199 4.320 -0.002 0.000 0.206 507 K C 2.138 178.633 176.600 -0.174 0.000 1.049 507 K CA 0.976 57.130 56.287 -0.222 0.000 0.933 507 K CB -0.276 32.136 32.500 -0.145 0.000 0.717 507 K HN 0.037 nan 8.250 nan 0.000 0.442 508 L N 1.370 122.540 121.223 -0.088 0.000 2.017 508 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 508 L C 2.100 179.010 176.870 0.066 0.000 1.073 508 L CA 1.776 56.586 54.840 -0.049 0.000 0.745 508 L CB -0.636 41.447 42.059 0.040 0.000 0.894 508 L HN 0.191 nan 8.230 nan 0.000 0.432 509 C N -0.333 119.014 119.300 0.079 0.000 2.425 509 C HA -0.098 4.360 4.460 -0.002 0.000 0.277 509 C C 2.776 177.806 174.990 0.067 0.000 1.280 509 C CA 0.750 59.854 59.018 0.143 0.000 1.744 509 C CB -1.120 26.781 27.740 0.268 0.000 1.989 509 C HN 0.506 nan 8.230 nan 0.000 0.491 510 R N -0.335 120.061 120.500 -0.174 0.000 2.075 510 R HA -0.101 4.237 4.340 -0.002 0.000 0.232 510 R C 2.108 178.210 176.300 -0.331 0.000 1.126 510 R CA 1.518 57.339 56.100 -0.465 0.000 0.963 510 R CB -0.593 29.073 30.300 -1.056 0.000 0.858 510 R HN 0.564 nan 8.270 nan 0.000 0.435 511 F N 1.743 121.489 119.950 -0.340 0.000 2.075 511 F HA -0.178 4.347 4.527 -0.002 0.000 0.297 511 F C 2.036 177.810 175.800 -0.044 0.000 1.113 511 F CA 1.438 59.368 58.000 -0.118 0.000 1.218 511 F CB -0.216 38.682 39.000 -0.170 0.000 0.984 511 F HN -0.130 nan 8.300 nan 0.000 0.472 512 I N -0.276 120.328 120.570 0.057 0.000 2.127 512 I HA -0.358 3.811 4.170 -0.002 0.000 0.241 512 I C 2.315 178.340 176.117 -0.153 0.000 1.075 512 I CA 1.232 62.528 61.300 -0.007 0.000 1.334 512 I CB -0.510 37.602 38.000 0.188 0.000 1.040 512 I HN 0.184 nan 8.210 nan 0.000 0.405 513 M N -0.126 119.416 119.600 -0.097 0.000 2.296 513 M HA -0.119 4.359 4.480 -0.002 0.000 0.265 513 M C 2.448 178.639 176.300 -0.182 0.000 1.064 513 M CA 1.452 56.660 55.300 -0.153 0.000 1.109 513 M CB -1.335 31.257 32.600 -0.013 0.000 1.396 513 M HN 0.112 nan 8.290 nan 0.000 0.430 514 S N 0.202 115.828 115.700 -0.124 0.000 2.406 514 S HA -0.029 4.439 4.470 -0.002 0.000 0.228 514 S C 2.165 176.633 174.600 -0.220 0.000 1.020 514 S CA 0.649 58.789 58.200 -0.100 0.000 0.965 514 S CB -0.078 63.156 63.200 0.056 0.000 0.798 514 S HN 0.243 nan 8.310 nan 0.000 0.488 515 V N 2.341 122.056 119.914 -0.332 0.000 2.295 515 V HA -0.204 3.915 4.120 -0.002 0.000 0.246 515 V C 2.434 178.455 176.094 -0.123 0.000 1.049 515 V CA 1.894 64.024 62.300 -0.283 0.000 1.024 515 V CB -0.535 31.085 31.823 -0.339 0.000 0.648 515 V HN 0.466 nan 8.190 nan 0.000 0.447 516 K N 0.453 120.590 120.400 -0.439 0.000 2.044 516 K HA -0.290 4.029 4.320 -0.002 0.000 0.210 516 K C 2.269 178.651 176.600 -0.362 0.000 1.049 516 K CA 2.180 57.946 56.287 -0.868 0.000 0.927 516 K CB -0.239 31.253 32.500 -1.680 0.000 0.713 516 K HN 0.350 nan 8.250 nan 0.000 0.443 517 K N 0.244 120.474 120.400 -0.284 0.000 2.209 517 K HA -0.065 4.254 4.320 -0.002 0.000 0.204 517 K C 1.117 177.661 176.600 -0.093 0.000 1.048 517 K CA 1.129 57.319 56.287 -0.161 0.000 0.940 517 K CB 0.090 32.514 32.500 -0.127 0.000 0.729 517 K HN 0.236 nan 8.250 nan 0.000 0.451 518 N N -0.129 118.509 118.700 -0.103 0.000 2.314 518 N HA -0.019 4.719 4.740 -0.002 0.000 0.200 518 N C -0.816 174.609 175.510 -0.142 0.000 1.135 518 N CA 0.229 53.205 53.050 -0.123 0.000 0.835 518 N CB 0.364 38.738 38.487 -0.188 0.000 0.989 518 N HN 0.104 nan 8.380 nan 0.000 0.478 519 Y N 0.926 121.203 120.300 -0.040 0.000 2.352 519 Y HA 0.280 4.829 4.550 -0.002 0.000 0.326 519 Y C 0.884 176.799 175.900 0.024 0.000 1.166 519 Y CA -0.525 57.590 58.100 0.024 0.000 1.182 519 Y CB 0.899 39.418 38.460 0.098 0.000 1.216 519 Y HN -0.219 nan 8.280 nan 0.000 0.474 520 R N 1.161 121.778 120.500 0.195 0.000 2.608 520 R HA 0.404 4.742 4.340 -0.002 0.000 0.255 520 R C -0.487 175.886 176.300 0.123 0.000 1.086 520 R CA -1.006 55.168 56.100 0.124 0.000 1.125 520 R CB 0.507 30.866 30.300 0.099 0.000 1.193 520 R HN 0.675 nan 8.270 nan 0.000 0.553 521 R N 0.965 121.512 120.500 0.078 0.000 3.701 521 R HA 0.178 4.516 4.340 -0.002 0.000 0.210 521 R C 0.111 176.434 176.300 0.038 0.000 1.598 521 R CA -0.248 55.889 56.100 0.060 0.000 1.427 521 R CB -0.232 30.094 30.300 0.043 0.000 1.339 521 R HN 0.322 nan 8.270 nan 0.000 0.720 522 V N -1.590 118.345 119.914 0.035 0.000 2.975 522 V HA 0.448 4.567 4.120 -0.002 0.000 0.318 522 V C -2.008 174.065 176.094 -0.035 0.000 1.077 522 V CA -2.304 59.990 62.300 -0.010 0.000 1.000 522 V CB 1.870 33.692 31.823 -0.002 0.000 1.066 522 V HN 0.163 nan 8.190 nan 0.000 0.452 523 P HA -0.046 nan 4.420 nan 0.000 0.220 523 P C 0.497 177.753 177.300 -0.073 0.000 1.148 523 P CA 1.561 64.621 63.100 -0.067 0.000 0.803 523 P CB 0.070 31.715 31.700 -0.091 0.000 0.782 524 Y N -1.938 118.157 120.300 -0.341 0.000 2.846 524 Y HA 0.220 4.768 4.550 -0.002 0.000 0.258 524 Y C 0.565 176.102 175.900 -0.605 0.000 1.077 524 Y CA 0.107 57.892 58.100 -0.524 0.000 1.270 524 Y CB -0.321 37.674 38.460 -0.776 0.000 1.476 524 Y HN -0.163 nan 8.280 nan 0.000 0.460 525 H N 2.362 121.071 119.070 -0.600 0.000 3.220 525 H HA 0.223 4.778 4.556 -0.002 0.000 0.225 525 H C -0.656 174.533 175.328 -0.232 0.000 1.869 525 H CA -0.010 55.649 56.048 -0.648 0.000 1.428 525 H CB -0.898 28.320 29.762 -0.908 0.000 1.792 525 H HN 0.380 nan 8.280 nan 0.000 0.595 526 N N -1.250 117.345 118.700 -0.175 0.000 3.002 526 N HA -0.003 4.735 4.740 -0.002 0.000 0.331 526 N C 0.886 176.199 175.510 -0.327 0.000 1.384 526 N CA -1.164 51.868 53.050 -0.030 0.000 0.780 526 N CB 0.241 38.720 38.487 -0.012 0.000 1.492 526 N HN 0.375 nan 8.380 nan 0.000 0.608 527 W N 0.383 121.411 121.300 -0.453 0.000 2.338 527 W HA -0.183 4.475 4.660 -0.002 0.000 0.304 527 W C 1.385 177.593 176.519 -0.518 0.000 1.212 527 W CA 1.775 58.748 57.345 -0.619 0.000 1.264 527 W CB 0.032 29.378 29.460 -0.190 0.000 1.142 527 W HN 0.708 nan 8.180 nan 0.000 0.512 528 K N -0.194 119.905 120.400 -0.501 0.000 2.032 528 K HA -0.333 3.985 4.320 -0.002 0.000 0.209 528 K C 2.123 178.222 176.600 -0.835 0.000 1.048 528 K CA 2.176 57.880 56.287 -0.971 0.000 0.927 528 K CB -0.828 31.323 32.500 -0.581 0.000 0.712 528 K HN 0.172 nan 8.250 nan 0.000 0.441 529 H N 0.154 118.818 119.070 -0.676 0.000 2.353 529 H HA -0.027 4.527 4.556 -0.002 0.000 0.300 529 H C 1.664 176.697 175.328 -0.492 0.000 1.090 529 H CA 2.040 57.734 56.048 -0.589 0.000 1.327 529 H CB -0.321 29.008 29.762 -0.721 0.000 1.383 529 H HN 0.341 nan 8.280 nan 0.000 0.508 530 A N 0.011 122.407 122.820 -0.707 0.000 1.883 530 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 530 A C 2.698 179.910 177.584 -0.619 0.000 1.186 530 A CA 2.067 53.731 52.037 -0.622 0.000 0.624 530 A CB -1.019 17.475 19.000 -0.843 0.000 0.822 530 A HN 0.347 nan 8.150 nan 0.000 0.444 531 V N -0.648 118.738 119.914 -0.880 0.000 2.548 531 V HA -0.174 3.944 4.120 -0.002 0.000 0.249 531 V C 2.667 178.494 176.094 -0.445 0.000 1.055 531 V CA 2.268 64.141 62.300 -0.712 0.000 1.065 531 V CB -1.156 30.064 31.823 -1.005 0.000 0.681 531 V HN 0.594 nan 8.190 nan 0.000 0.462 532 T N 0.153 114.393 114.554 -0.523 0.000 2.746 532 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 532 T C 1.955 176.548 174.700 -0.177 0.000 1.039 532 T CA 1.672 63.582 62.100 -0.316 0.000 1.142 532 T CB -0.150 68.524 68.868 -0.324 0.000 0.866 532 T HN 0.290 nan 8.240 nan 0.000 0.444 533 V N 1.526 121.248 119.914 -0.320 0.000 2.427 533 V HA -0.098 4.021 4.120 -0.002 0.000 0.248 533 V C 2.829 178.839 176.094 -0.140 0.000 1.051 533 V CA 1.522 63.654 62.300 -0.279 0.000 1.048 533 V CB -1.098 30.399 31.823 -0.544 0.000 0.666 533 V HN 0.504 nan 8.190 nan 0.000 0.456 534 A N -0.551 122.211 122.820 -0.098 0.000 1.933 534 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 534 A C 2.262 179.914 177.584 0.114 0.000 1.175 534 A CA 1.898 53.974 52.037 0.065 0.000 0.628 534 A CB -0.850 18.274 19.000 0.207 0.000 0.814 534 A HN 0.718 nan 8.150 nan 0.000 0.444 535 H N -0.896 118.195 119.070 0.036 0.000 2.389 535 H HA -0.155 4.400 4.556 -0.002 0.000 0.299 535 H C 2.217 177.634 175.328 0.148 0.000 1.081 535 H CA 1.876 57.993 56.048 0.116 0.000 1.345 535 H CB -0.494 29.337 29.762 0.114 0.000 1.393 535 H HN 0.486 nan 8.280 nan 0.000 0.520 536 C N 0.904 120.199 119.300 -0.008 0.000 2.429 536 C HA -0.149 4.310 4.460 -0.002 0.000 0.277 536 C C 2.952 177.924 174.990 -0.030 0.000 1.262 536 C CA 1.297 60.313 59.018 -0.003 0.000 1.733 536 C CB -1.141 26.665 27.740 0.109 0.000 2.010 536 C HN 0.660 nan 8.230 nan 0.000 0.483 537 M N -0.099 119.488 119.600 -0.021 0.000 2.117 537 M HA -0.112 4.367 4.480 -0.002 0.000 0.262 537 M C 1.922 178.194 176.300 -0.045 0.000 1.065 537 M CA 1.983 57.264 55.300 -0.033 0.000 1.114 537 M CB -1.390 31.196 32.600 -0.024 0.000 1.361 537 M HN 0.605 nan 8.290 nan 0.000 0.408 538 Y N 0.639 120.841 120.300 -0.163 0.000 2.081 538 Y HA -0.189 4.359 4.550 -0.002 0.000 0.280 538 Y C 2.168 177.926 175.900 -0.237 0.000 1.163 538 Y CA 2.359 60.351 58.100 -0.181 0.000 1.135 538 Y CB -1.043 37.309 38.460 -0.181 0.000 0.970 538 Y HN 0.299 nan 8.280 nan 0.000 0.498 539 A N 0.287 122.809 122.820 -0.496 0.000 1.933 539 A HA -0.150 4.168 4.320 -0.002 0.000 0.218 539 A C 2.381 179.687 177.584 -0.463 0.000 1.175 539 A CA 1.892 53.492 52.037 -0.728 0.000 0.628 539 A CB -1.100 17.329 19.000 -0.951 0.000 0.814 539 A HN 0.599 nan 8.150 nan 0.000 0.444 540 I N -0.478 120.042 120.570 -0.082 0.000 2.202 540 I HA -0.230 3.939 4.170 -0.002 0.000 0.242 540 I C 2.345 178.458 176.117 -0.006 0.000 1.091 540 I CA 1.042 62.416 61.300 0.124 0.000 1.368 540 I CB -0.300 37.763 38.000 0.105 0.000 1.058 540 I HN 0.297 nan 8.210 nan 0.000 0.410 541 L N -0.110 121.037 121.223 -0.126 0.000 2.046 541 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 541 L C 2.729 179.581 176.870 -0.030 0.000 1.077 541 L CA 1.105 55.886 54.840 -0.098 0.000 0.747 541 L CB -0.684 41.296 42.059 -0.132 0.000 0.896 541 L HN 0.306 nan 8.230 nan 0.000 0.432 542 Q N 0.044 119.714 119.800 -0.216 0.000 2.096 542 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 542 Q C 1.758 177.708 176.000 -0.084 0.000 0.982 542 Q CA 1.239 56.909 55.803 -0.222 0.000 0.850 542 Q CB -0.386 28.016 28.738 -0.561 0.000 0.901 542 Q HN 0.559 nan 8.270 nan 0.000 0.422 543 N N 0.678 119.337 118.700 -0.069 0.000 2.461 543 N HA -0.016 4.723 4.740 -0.002 0.000 0.188 543 N C 0.087 175.666 175.510 0.115 0.000 1.134 543 N CA 0.323 53.396 53.050 0.038 0.000 0.878 543 N CB 0.272 38.831 38.487 0.121 0.000 0.972 543 N HN 0.270 nan 8.380 nan 0.000 0.456 544 N N -0.674 118.119 118.700 0.156 0.000 2.475 544 N HA -0.016 4.722 4.740 -0.002 0.000 0.272 544 N C 0.475 176.125 175.510 0.233 0.000 1.482 544 N CA -0.081 53.092 53.050 0.205 0.000 0.863 544 N CB 0.382 39.074 38.487 0.341 0.000 1.400 544 N HN 0.196 nan 8.380 nan 0.000 0.489 545 H N 2.193 121.320 119.070 0.096 0.000 2.260 545 H HA -0.183 4.372 4.556 -0.002 0.000 0.288 545 H C 2.028 177.409 175.328 0.089 0.000 1.094 545 H CA 3.205 59.304 56.048 0.085 0.000 1.197 545 H CB 0.050 29.821 29.762 0.016 0.000 1.346 545 H HN 0.238 nan 8.280 nan 0.000 0.486 546 T N -1.462 113.133 114.554 0.068 0.000 3.160 546 T HA 0.009 4.357 4.350 -0.002 0.000 0.257 546 T C 2.061 176.688 174.700 -0.121 0.000 1.147 546 T CA 0.666 62.753 62.100 -0.022 0.000 1.064 546 T CB -0.251 68.640 68.868 0.039 0.000 0.949 546 T HN 0.294 nan 8.240 nan 0.000 0.526 547 L N -0.827 120.273 121.223 -0.205 0.000 2.313 547 L HA 0.325 4.664 4.340 -0.002 0.000 0.214 547 L C -0.052 176.364 176.870 -0.756 0.000 1.119 547 L CA 0.517 55.055 54.840 -0.503 0.000 0.809 547 L CB 0.023 41.650 42.059 -0.719 0.000 0.933 547 L HN 0.286 nan 8.230 nan 0.000 0.449 548 F N -0.745 119.146 119.950 -0.098 0.000 2.495 548 F HA 0.267 4.792 4.527 -0.002 0.000 0.327 548 F C 0.954 176.675 175.800 -0.131 0.000 1.103 548 F CA -1.209 56.732 58.000 -0.099 0.000 0.949 548 F CB 1.202 40.147 39.000 -0.091 0.000 1.142 548 F HN -0.197 nan 8.300 nan 0.000 0.457 549 T N -2.062 112.532 114.554 0.066 0.000 2.802 549 T HA 0.049 4.397 4.350 -0.002 0.000 0.305 549 T C 0.802 175.505 174.700 0.005 0.000 1.053 549 T CA -0.606 61.500 62.100 0.009 0.000 1.058 549 T CB 0.720 69.594 68.868 0.011 0.000 0.988 549 T HN 0.536 nan 8.240 nan 0.000 0.539 550 D N 0.168 120.559 120.400 -0.014 0.000 2.149 550 D HA -0.082 4.556 4.640 -0.002 0.000 0.198 550 D C 1.916 178.219 176.300 0.005 0.000 0.990 550 D CA 0.717 54.709 54.000 -0.013 0.000 0.839 550 D CB -0.293 40.498 40.800 -0.015 0.000 0.948 550 D HN 0.380 nan 8.370 nan 0.000 0.460 551 L N 1.358 122.585 121.223 0.006 0.000 2.017 551 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 551 L C 2.002 178.880 176.870 0.014 0.000 1.073 551 L CA 1.745 56.587 54.840 0.004 0.000 0.745 551 L CB -0.462 41.588 42.059 -0.015 0.000 0.894 551 L HN -0.020 nan 8.230 nan 0.000 0.432 552 E N -1.134 119.084 120.200 0.030 0.000 2.106 552 E HA -0.198 4.150 4.350 -0.002 0.000 0.192 552 E C 2.273 178.889 176.600 0.027 0.000 0.984 552 E CA 0.917 57.341 56.400 0.040 0.000 0.806 552 E CB -0.126 29.639 29.700 0.108 0.000 0.750 552 E HN 0.456 nan 8.360 nan 0.000 0.458 553 R N 1.192 121.710 120.500 0.031 0.000 2.073 553 R HA -0.143 4.196 4.340 -0.002 0.000 0.234 553 R C 2.486 178.841 176.300 0.092 0.000 1.134 553 R CA 1.703 57.815 56.100 0.019 0.000 0.952 553 R CB -0.307 29.997 30.300 0.006 0.000 0.850 553 R HN 0.182 nan 8.270 nan 0.000 0.433 554 K N -0.076 120.410 120.400 0.143 0.000 2.097 554 K HA -0.027 4.292 4.320 -0.002 0.000 0.205 554 K C 2.109 178.934 176.600 0.375 0.000 1.050 554 K CA 1.600 58.074 56.287 0.312 0.000 0.938 554 K CB -0.347 32.377 32.500 0.374 0.000 0.718 554 K HN 0.137 nan 8.250 nan 0.000 0.442 555 G N 2.143 111.066 108.800 0.205 0.000 2.404 555 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.215 555 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.215 555 G C 1.584 176.575 174.900 0.152 0.000 1.174 555 G CA 0.706 45.885 45.100 0.131 0.000 0.780 555 G HN 0.166 nan 8.290 nan 0.000 0.537 556 L N -0.093 121.185 121.223 0.092 0.000 2.093 556 L HA 0.043 4.381 4.340 -0.002 0.000 0.208 556 L C 2.882 179.823 176.870 0.119 0.000 1.085 556 L CA 0.397 55.272 54.840 0.058 0.000 0.755 556 L CB -0.357 41.674 42.059 -0.046 0.000 0.904 556 L HN 0.181 nan 8.230 nan 0.000 0.435 557 L N -0.682 120.647 121.223 0.176 0.000 2.056 557 L HA -0.208 4.130 4.340 -0.002 0.000 0.207 557 L C 2.524 179.651 176.870 0.428 0.000 1.078 557 L CA 0.841 55.840 54.840 0.265 0.000 0.749 557 L CB -0.340 41.839 42.059 0.200 0.000 0.901 557 L HN 0.216 nan 8.230 nan 0.000 0.433 558 I N 0.196 121.017 120.570 0.419 0.000 2.252 558 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 558 I C 2.835 179.151 176.117 0.332 0.000 1.102 558 I CA 1.505 63.064 61.300 0.431 0.000 1.385 558 I CB -1.430 36.808 38.000 0.397 0.000 1.064 558 I HN 0.168 nan 8.210 nan 0.000 0.414 559 A N 0.087 123.068 122.820 0.268 0.000 1.908 559 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 559 A C 2.591 180.291 177.584 0.193 0.000 1.181 559 A CA 1.916 54.085 52.037 0.220 0.000 0.627 559 A CB -1.164 17.927 19.000 0.151 0.000 0.818 559 A HN 0.499 nan 8.150 nan 0.000 0.445 560 C N -1.546 117.836 119.300 0.138 0.000 2.429 560 C HA -0.042 4.416 4.460 -0.002 0.000 0.277 560 C C 2.519 177.593 174.990 0.140 0.000 1.262 560 C CA 1.086 60.132 59.018 0.046 0.000 1.733 560 C CB -1.407 26.325 27.740 -0.014 0.000 2.010 560 C HN 0.666 nan 8.230 nan 0.000 0.483 561 L N 0.438 121.720 121.223 0.099 0.000 2.131 561 L HA -0.091 4.247 4.340 -0.002 0.000 0.210 561 L C 1.927 178.889 176.870 0.153 0.000 1.092 561 L CA 1.960 56.765 54.840 -0.058 0.000 0.759 561 L CB -0.373 41.444 42.059 -0.404 0.000 0.903 561 L HN 0.423 nan 8.230 nan 0.000 0.435 562 C N -0.656 118.774 119.300 0.215 0.000 2.906 562 C HA 0.164 4.623 4.460 -0.002 0.000 0.274 562 C C 2.316 177.381 174.990 0.125 0.000 1.257 562 C CA -0.066 59.063 59.018 0.185 0.000 1.695 562 C CB -1.633 26.206 27.740 0.166 0.000 1.958 562 C HN 0.654 nan 8.230 nan 0.000 0.619 563 H N 1.159 120.268 119.070 0.066 0.000 2.489 563 H HA -0.049 4.505 4.556 -0.002 0.000 0.295 563 H C 0.558 175.737 175.328 -0.248 0.000 1.082 563 H CA 1.545 57.593 56.048 0.002 0.000 1.295 563 H CB -0.387 29.388 29.762 0.022 0.000 1.380 563 H HN 0.547 nan 8.280 nan 0.000 0.548 564 N N 0.167 118.378 118.700 -0.816 0.000 2.299 564 N HA 0.135 4.874 4.740 -0.002 0.000 0.246 564 N C -0.676 174.353 175.510 -0.802 0.000 1.254 564 N CA -0.454 51.946 53.050 -1.084 0.000 0.879 564 N CB 0.683 38.871 38.487 -0.497 0.000 1.214 564 N HN -0.014 nan 8.380 nan 0.000 0.510 565 L N 1.683 122.458 121.223 -0.747 0.000 2.615 565 L HA -0.049 4.290 4.340 -0.002 0.000 0.284 565 L C 0.588 177.280 176.870 -0.298 0.000 1.237 565 L CA 1.118 55.469 54.840 -0.816 0.000 0.905 565 L CB -0.063 41.739 42.059 -0.428 0.000 1.149 565 L HN 0.363 nan 8.230 nan 0.000 0.499 566 D N 1.587 121.759 120.400 -0.379 0.000 2.911 566 D HA -0.287 4.352 4.640 -0.002 0.000 0.227 566 D C 0.097 176.471 176.300 0.122 0.000 1.164 566 D CA 1.062 55.026 54.000 -0.061 0.000 0.782 566 D CB -1.225 39.582 40.800 0.012 0.000 1.094 566 D HN 0.724 nan 8.370 nan 0.000 0.425 567 H N 0.729 119.836 119.070 0.062 0.000 2.848 567 H HA 0.171 4.725 4.556 -0.002 0.000 0.341 567 H C 1.165 176.532 175.328 0.065 0.000 1.060 567 H CA 0.378 56.509 56.048 0.139 0.000 1.444 567 H CB 0.768 30.583 29.762 0.089 0.000 1.446 567 H HN 0.084 nan 8.280 nan 0.000 0.583 568 R N 2.778 123.276 120.500 -0.002 0.000 2.334 568 R HA 0.103 4.441 4.340 -0.002 0.000 0.216 568 R C 1.226 177.564 176.300 0.063 0.000 0.905 568 R CA 0.570 56.726 56.100 0.093 0.000 1.064 568 R CB 0.345 30.713 30.300 0.113 0.000 1.046 568 R HN 0.952 nan 8.270 nan 0.000 0.508 569 G N 0.760 109.669 108.800 0.181 0.000 2.144 569 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.218 569 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.218 569 G C -0.226 174.382 174.900 -0.488 0.000 0.988 569 G CA -0.436 44.598 45.100 -0.111 0.000 0.659 569 G HN 0.221 nan 8.290 nan 0.000 0.522 570 F N 1.937 121.835 119.950 -0.086 0.000 2.507 570 F HA 0.649 5.174 4.527 -0.002 0.000 0.325 570 F C 0.962 176.733 175.800 -0.048 0.000 1.116 570 F CA -0.324 57.575 58.000 -0.169 0.000 0.930 570 F CB 1.993 40.772 39.000 -0.369 0.000 1.146 570 F HN 0.245 nan 8.300 nan 0.000 0.447 571 S N 1.423 117.288 115.700 0.276 0.000 2.624 571 S HA 0.169 4.638 4.470 -0.002 0.000 0.263 571 S C 0.886 175.634 174.600 0.247 0.000 1.287 571 S CA -0.717 57.646 58.200 0.272 0.000 0.990 571 S CB 0.708 64.120 63.200 0.352 0.000 0.950 571 S HN 0.622 nan 8.310 nan 0.000 0.561 572 N N 1.173 119.989 118.700 0.193 0.000 2.223 572 N HA -0.063 4.675 4.740 -0.002 0.000 0.185 572 N C 1.855 177.479 175.510 0.189 0.000 1.016 572 N CA 1.324 54.468 53.050 0.157 0.000 0.863 572 N CB -0.945 37.622 38.487 0.134 0.000 0.983 572 N HN 0.632 nan 8.380 nan 0.000 0.429 573 S N 0.353 116.185 115.700 0.221 0.000 2.359 573 S HA -0.169 4.299 4.470 -0.002 0.000 0.224 573 S C 1.753 176.511 174.600 0.263 0.000 1.035 573 S CA 0.887 59.212 58.200 0.209 0.000 1.018 573 S CB -0.459 62.869 63.200 0.213 0.000 0.876 573 S HN 0.455 nan 8.310 nan 0.000 0.448 574 Y N 2.265 122.717 120.300 0.253 0.000 2.089 574 Y HA -0.129 4.420 4.550 -0.001 0.000 0.282 574 Y C 2.033 178.132 175.900 0.331 0.000 1.139 574 Y CA 1.475 59.788 58.100 0.355 0.000 1.123 574 Y CB -0.526 38.130 38.460 0.326 0.000 0.980 574 Y HN 0.112 nan 8.280 nan 0.000 0.493 575 L N -0.026 121.412 121.223 0.357 0.000 2.043 575 L HA -0.319 4.020 4.340 -0.002 0.000 0.212 575 L C 2.450 179.408 176.870 0.147 0.000 1.075 575 L CA 1.896 56.855 54.840 0.198 0.000 0.752 575 L CB -0.691 41.412 42.059 0.073 0.000 0.891 575 L HN 0.367 nan 8.230 nan 0.000 0.432 576 Q N -0.543 119.329 119.800 0.119 0.000 2.245 576 Q HA -0.176 4.162 4.340 -0.002 0.000 0.201 576 Q C 1.989 177.990 176.000 0.001 0.000 0.955 576 Q CA 0.823 56.666 55.803 0.067 0.000 0.870 576 Q CB 0.087 28.865 28.738 0.068 0.000 0.945 576 Q HN 0.132 nan 8.270 nan 0.000 0.461 577 K N -0.161 120.221 120.400 -0.030 0.000 2.418 577 K HA 0.003 4.322 4.320 -0.002 0.000 0.195 577 K C 0.176 176.475 176.600 -0.502 0.000 1.035 577 K CA 0.644 56.788 56.287 -0.238 0.000 1.003 577 K CB 0.311 32.646 32.500 -0.274 0.000 0.793 577 K HN 0.044 nan 8.250 nan 0.000 0.494 578 F N 0.970 120.792 119.950 -0.213 0.000 2.698 578 F HA 0.216 4.743 4.527 -0.001 0.000 0.304 578 F C -0.337 175.395 175.800 -0.113 0.000 1.108 578 F CA -0.623 57.246 58.000 -0.218 0.000 1.263 578 F CB 0.402 39.155 39.000 -0.411 0.000 1.013 578 F HN -0.064 nan 8.300 nan 0.000 0.532 579 D N 0.446 120.863 120.400 0.029 0.000 2.701 579 D HA -0.283 4.355 4.640 -0.002 0.000 0.235 579 D C 0.318 176.648 176.300 0.050 0.000 1.155 579 D CA 0.703 54.718 54.000 0.025 0.000 0.649 579 D CB -1.588 39.202 40.800 -0.017 0.000 1.050 579 D HN 0.399 nan 8.370 nan 0.000 0.425 580 H N -0.213 118.860 119.070 0.005 0.000 2.790 580 H HA 0.049 4.603 4.556 -0.003 0.000 0.358 580 H C -1.375 173.932 175.328 -0.035 0.000 1.103 580 H CA -0.860 55.179 56.048 -0.015 0.000 1.426 580 H CB 1.016 30.772 29.762 -0.010 0.000 1.424 580 H HN -0.123 nan 8.280 nan 0.000 0.599 581 P HA -0.202 nan 4.420 nan 0.000 0.218 581 P C 1.934 179.254 177.300 0.034 0.000 1.154 581 P CA 1.341 64.367 63.100 -0.123 0.000 0.872 581 P CB 0.147 31.704 31.700 -0.237 0.000 0.790 582 L N -1.396 119.998 121.223 0.285 0.000 2.081 582 L HA -0.231 4.107 4.340 -0.002 0.000 0.212 582 L C 2.386 179.311 176.870 0.092 0.000 1.080 582 L CA 1.688 56.603 54.840 0.125 0.000 0.754 582 L CB -1.072 41.031 42.059 0.074 0.000 0.893 582 L HN -0.006 nan 8.230 nan 0.000 0.433 583 A N -0.405 122.488 122.820 0.122 0.000 2.015 583 A HA -0.052 4.267 4.320 -0.002 0.000 0.219 583 A C 2.480 180.090 177.584 0.043 0.000 1.163 583 A CA 1.442 53.536 52.037 0.095 0.000 0.646 583 A CB -0.441 18.615 19.000 0.093 0.000 0.806 583 A HN 0.409 nan 8.150 nan 0.000 0.448 584 A N -0.518 122.301 122.820 -0.000 0.000 1.897 584 A HA 0.092 4.411 4.320 -0.002 0.000 0.215 584 A C 2.079 179.613 177.584 -0.084 0.000 1.181 584 A CA 1.517 53.533 52.037 -0.035 0.000 0.620 584 A CB -0.537 18.433 19.000 -0.050 0.000 0.821 584 A HN 0.590 nan 8.150 nan 0.000 0.443 585 L N -1.589 119.520 121.223 -0.189 0.000 2.027 585 L HA 0.006 4.344 4.340 -0.002 0.000 0.206 585 L C -0.175 176.465 176.870 -0.383 0.000 1.074 585 L CA 1.410 56.013 54.840 -0.395 0.000 0.745 585 L CB -0.387 41.245 42.059 -0.713 0.000 0.898 585 L HN 0.389 nan 8.230 nan 0.000 0.433 586 Y N -0.382 119.944 120.300 0.042 0.000 2.575 586 Y HA 0.367 4.916 4.550 -0.003 0.000 0.326 586 Y C 1.634 177.556 175.900 0.038 0.000 0.979 586 Y CA -0.720 57.406 58.100 0.043 0.000 1.286 586 Y CB 0.540 39.027 38.460 0.045 0.000 1.093 586 Y HN -0.056 nan 8.280 nan 0.000 0.501 587 S N 0.825 116.622 115.700 0.161 0.000 2.359 587 S HA -0.137 4.331 4.470 -0.002 0.000 0.223 587 S C 0.964 175.628 174.600 0.106 0.000 1.039 587 S CA 1.957 60.220 58.200 0.104 0.000 1.042 587 S CB -0.250 62.996 63.200 0.077 0.000 0.915 587 S HN 0.760 nan 8.310 nan 0.000 0.439 588 T N -2.046 112.576 114.554 0.113 0.000 2.930 588 T HA 0.598 4.947 4.350 -0.002 0.000 0.290 588 T C 0.043 174.797 174.700 0.091 0.000 1.052 588 T CA -0.421 61.736 62.100 0.094 0.000 1.017 588 T CB 1.684 70.598 68.868 0.076 0.000 1.137 588 T HN 0.039 nan 8.240 nan 0.000 0.511 589 S N 0.516 116.263 115.700 0.079 0.000 3.549 589 S HA -0.211 4.258 4.470 -0.002 0.000 0.366 589 S C 1.443 176.054 174.600 0.018 0.000 1.012 589 S CA 0.901 59.134 58.200 0.056 0.000 1.141 589 S CB -2.282 60.940 63.200 0.037 0.000 0.910 589 S HN 0.941 nan 8.310 nan 0.000 0.471 590 T N 1.730 116.321 114.554 0.063 0.000 2.597 590 T HA -0.217 4.131 4.350 -0.002 0.000 0.267 590 T C 1.969 176.640 174.700 -0.049 0.000 1.053 590 T CA 1.812 63.966 62.100 0.089 0.000 1.165 590 T CB -0.213 68.724 68.868 0.115 0.000 0.863 590 T HN 0.421 nan 8.240 nan 0.000 0.427 591 M N 0.697 120.238 119.600 -0.098 0.000 2.175 591 M HA 0.001 4.480 4.480 -0.002 0.000 0.264 591 M C 2.208 178.214 176.300 -0.491 0.000 1.063 591 M CA 1.386 56.501 55.300 -0.309 0.000 1.119 591 M CB -1.193 31.258 32.600 -0.247 0.000 1.377 591 M HN 0.215 nan 8.290 nan 0.000 0.415 592 E N 0.354 120.472 120.200 -0.137 0.000 2.077 592 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 592 E C 2.069 178.612 176.600 -0.094 0.000 0.989 592 E CA 1.145 57.566 56.400 0.035 0.000 0.800 592 E CB -0.354 29.403 29.700 0.096 0.000 0.746 592 E HN 0.563 nan 8.360 nan 0.000 0.452 593 Q N -0.662 118.961 119.800 -0.295 0.000 2.167 593 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 593 Q C 2.005 177.654 176.000 -0.585 0.000 0.970 593 Q CA 1.457 56.960 55.803 -0.499 0.000 0.855 593 Q CB -0.226 27.952 28.738 -0.933 0.000 0.911 593 Q HN 0.422 nan 8.270 nan 0.000 0.438 594 H N 0.513 119.157 119.070 -0.710 0.000 2.357 594 H HA -0.127 4.428 4.556 -0.002 0.000 0.301 594 H C 1.847 177.070 175.328 -0.176 0.000 1.082 594 H CA 1.763 57.604 56.048 -0.343 0.000 1.342 594 H CB 0.040 29.657 29.762 -0.242 0.000 1.389 594 H HN 0.278 nan 8.280 nan 0.000 0.511 595 H N -0.970 118.024 119.070 -0.126 0.000 2.352 595 H HA -0.160 4.394 4.556 -0.002 0.000 0.299 595 H C 2.121 177.404 175.328 -0.076 0.000 1.097 595 H CA 1.502 57.470 56.048 -0.132 0.000 1.311 595 H CB -0.937 28.816 29.762 -0.015 0.000 1.377 595 H HN 0.418 nan 8.280 nan 0.000 0.504 596 F N 1.210 121.145 119.950 -0.025 0.000 2.146 596 F HA -0.166 4.359 4.527 -0.002 0.000 0.298 596 F C 2.765 178.537 175.800 -0.047 0.000 1.096 596 F CA 1.391 59.379 58.000 -0.019 0.000 1.275 596 F CB -0.476 38.509 39.000 -0.025 0.000 1.008 596 F HN 0.005 nan 8.300 nan 0.000 0.480 597 S N -0.375 115.204 115.700 -0.202 0.000 2.382 597 S HA -0.200 4.268 4.470 -0.002 0.000 0.228 597 S C 2.044 176.466 174.600 -0.298 0.000 1.027 597 S CA 1.336 59.384 58.200 -0.254 0.000 0.991 597 S CB -0.337 62.838 63.200 -0.043 0.000 0.823 597 S HN 0.502 nan 8.310 nan 0.000 0.469 598 Q N 0.253 119.851 119.800 -0.336 0.000 2.119 598 Q HA -0.057 4.282 4.340 -0.002 0.000 0.201 598 Q C 2.339 178.202 176.000 -0.229 0.000 0.972 598 Q CA 1.660 57.269 55.803 -0.323 0.000 0.847 598 Q CB -1.115 27.396 28.738 -0.379 0.000 0.903 598 Q HN 0.552 nan 8.270 nan 0.000 0.433 599 T N 1.598 116.039 114.554 -0.189 0.000 2.684 599 T HA -0.126 4.223 4.350 -0.002 0.000 0.267 599 T C 2.103 176.762 174.700 -0.068 0.000 1.036 599 T CA 1.944 64.001 62.100 -0.073 0.000 1.148 599 T CB -0.448 68.434 68.868 0.023 0.000 0.863 599 T HN 0.345 nan 8.240 nan 0.000 0.436 600 V N 0.206 119.966 119.914 -0.256 0.000 2.427 600 V HA -0.104 4.014 4.120 -0.002 0.000 0.248 600 V C 2.409 178.466 176.094 -0.062 0.000 1.051 600 V CA 1.844 64.038 62.300 -0.177 0.000 1.048 600 V CB -1.208 30.412 31.823 -0.338 0.000 0.666 600 V HN 0.316 nan 8.190 nan 0.000 0.456 601 S N 0.783 116.419 115.700 -0.106 0.000 2.370 601 S HA -0.028 4.441 4.470 -0.002 0.000 0.226 601 S C 1.876 176.453 174.600 -0.037 0.000 1.033 601 S CA 2.119 60.284 58.200 -0.057 0.000 1.011 601 S CB -0.490 62.602 63.200 -0.180 0.000 0.852 601 S HN 0.638 nan 8.310 nan 0.000 0.457 602 I N 1.139 121.671 120.570 -0.063 0.000 2.315 602 I HA -0.146 4.023 4.170 -0.002 0.000 0.248 602 I C 1.942 178.117 176.117 0.097 0.000 1.117 602 I CA 0.976 62.242 61.300 -0.056 0.000 1.404 602 I CB -0.347 37.581 38.000 -0.120 0.000 1.071 602 I HN 0.246 nan 8.210 nan 0.000 0.419 603 L N 0.132 121.474 121.223 0.197 0.000 2.191 603 L HA -0.218 4.120 4.340 -0.002 0.000 0.212 603 L C 2.230 179.195 176.870 0.158 0.000 1.103 603 L CA 1.322 56.303 54.840 0.236 0.000 0.769 603 L CB -0.376 41.813 42.059 0.217 0.000 0.908 603 L HN 0.344 nan 8.230 nan 0.000 0.438 604 Q N -0.372 119.486 119.800 0.097 0.000 2.444 604 Q HA 0.111 4.450 4.340 -0.002 0.000 0.206 604 Q C 0.296 176.308 176.000 0.020 0.000 0.948 604 Q CA -0.047 55.797 55.803 0.068 0.000 0.946 604 Q CB 0.224 29.001 28.738 0.064 0.000 1.027 604 Q HN 0.463 nan 8.270 nan 0.000 0.513 605 L N 1.616 122.810 121.223 -0.049 0.000 2.467 605 L HA 0.055 4.394 4.340 -0.002 0.000 0.270 605 L C 0.698 177.551 176.870 -0.028 0.000 1.205 605 L CA -0.243 54.495 54.840 -0.171 0.000 0.828 605 L CB 0.262 41.944 42.059 -0.628 0.000 1.101 605 L HN 0.189 nan 8.230 nan 0.000 0.479 606 E N 1.636 121.837 120.200 0.002 0.000 2.480 606 E HA 0.058 4.407 4.350 -0.002 0.000 0.258 606 E C 0.968 177.669 176.600 0.168 0.000 0.984 606 E CA 0.686 57.126 56.400 0.066 0.000 0.930 606 E CB 0.269 29.989 29.700 0.033 0.000 0.936 606 E HN 0.779 nan 8.360 nan 0.000 0.466 607 G N 4.357 113.207 108.800 0.083 0.000 2.155 607 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.257 607 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.257 607 G C 0.293 175.160 174.900 -0.056 0.000 0.983 607 G CA 0.750 45.839 45.100 -0.018 0.000 0.676 607 G HN 0.791 nan 8.290 nan 0.000 0.528 608 H N -0.754 118.280 119.070 -0.059 0.000 2.740 608 H HA 0.223 4.778 4.556 -0.002 0.000 0.265 608 H C 1.242 176.565 175.328 -0.008 0.000 0.978 608 H CA 0.089 56.136 56.048 -0.003 0.000 1.198 608 H CB 0.410 30.212 29.762 0.066 0.000 1.467 608 H HN 0.275 nan 8.280 nan 0.000 0.511 609 N N 2.241 120.995 118.700 0.089 0.000 2.466 609 N HA -0.015 4.724 4.740 -0.002 0.000 0.263 609 N C 1.213 176.686 175.510 -0.061 0.000 1.178 609 N CA -0.034 53.040 53.050 0.041 0.000 0.983 609 N CB 0.017 38.577 38.487 0.122 0.000 1.331 609 N HN 0.508 nan 8.380 nan 0.000 0.500 610 I N -0.970 119.398 120.570 -0.336 0.000 2.756 610 I HA -0.048 4.121 4.170 -0.002 0.000 0.262 610 I C 0.521 176.560 176.117 -0.129 0.000 1.225 610 I CA 1.045 62.086 61.300 -0.431 0.000 1.472 610 I CB -0.315 36.983 38.000 -1.171 0.000 1.094 610 I HN 0.157 nan 8.210 nan 0.000 0.454 611 F N 0.867 120.900 119.950 0.138 0.000 2.727 611 F HA 0.206 4.731 4.527 -0.002 0.000 0.302 611 F C 2.317 178.339 175.800 0.371 0.000 1.097 611 F CA -0.303 57.867 58.000 0.283 0.000 1.330 611 F CB 0.097 39.198 39.000 0.170 0.000 1.084 611 F HN -0.044 nan 8.300 nan 0.000 0.578 612 S N -0.193 115.736 115.700 0.383 0.000 2.419 612 S HA -0.180 4.289 4.470 -0.002 0.000 0.233 612 S C 2.192 176.876 174.600 0.140 0.000 1.016 612 S CA 1.901 60.213 58.200 0.186 0.000 0.974 612 S CB -0.551 62.697 63.200 0.080 0.000 0.786 612 S HN 0.526 nan 8.310 nan 0.000 0.492 613 T N 0.162 114.819 114.554 0.172 0.000 3.160 613 T HA 0.241 4.590 4.350 -0.002 0.000 0.257 613 T C 0.501 175.280 174.700 0.131 0.000 1.147 613 T CA 0.044 62.216 62.100 0.120 0.000 1.064 613 T CB -0.492 68.438 68.868 0.103 0.000 0.949 613 T HN 0.163 nan 8.240 nan 0.000 0.526 614 L N 2.915 124.262 121.223 0.207 0.000 2.417 614 L HA 0.344 4.683 4.340 -0.002 0.000 0.268 614 L C 1.062 178.017 176.870 0.142 0.000 1.158 614 L CA -0.884 54.069 54.840 0.189 0.000 0.819 614 L CB 0.686 42.906 42.059 0.268 0.000 1.112 614 L HN 0.309 nan 8.230 nan 0.000 0.458 615 S N 0.187 115.947 115.700 0.100 0.000 2.580 615 S HA -0.024 4.444 4.470 -0.002 0.000 0.266 615 S C 1.281 175.939 174.600 0.097 0.000 1.354 615 S CA -0.196 58.047 58.200 0.072 0.000 1.008 615 S CB 1.063 64.293 63.200 0.051 0.000 0.898 615 S HN 0.772 nan 8.310 nan 0.000 0.555 616 S N 1.136 116.874 115.700 0.064 0.000 2.400 616 S HA -0.198 4.271 4.470 -0.002 0.000 0.232 616 S C 1.960 176.626 174.600 0.110 0.000 1.025 616 S CA 1.321 59.565 58.200 0.073 0.000 0.993 616 S CB -1.367 61.853 63.200 0.034 0.000 0.808 616 S HN 1.107 nan 8.310 nan 0.000 0.478 617 S N 1.645 117.392 115.700 0.079 0.000 2.377 617 S HA 0.035 4.504 4.470 -0.002 0.000 0.223 617 S C 1.823 176.463 174.600 0.067 0.000 1.030 617 S CA 0.659 58.899 58.200 0.067 0.000 0.970 617 S CB -0.615 62.610 63.200 0.041 0.000 0.830 617 S HN 0.624 nan 8.310 nan 0.000 0.473 618 E N -0.012 120.229 120.200 0.069 0.000 2.150 618 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 618 E C 1.766 178.386 176.600 0.035 0.000 0.985 618 E CA 1.112 57.538 56.400 0.042 0.000 0.814 618 E CB -0.289 29.438 29.700 0.045 0.000 0.752 618 E HN 0.720 nan 8.360 nan 0.000 0.466 619 Y N 2.165 122.457 120.300 -0.013 0.000 2.114 619 Y HA -0.228 4.320 4.550 -0.002 0.000 0.284 619 Y C 1.968 177.848 175.900 -0.035 0.000 1.143 619 Y CA 1.871 59.959 58.100 -0.019 0.000 1.135 619 Y CB 0.044 38.525 38.460 0.034 0.000 0.980 619 Y HN -0.014 nan 8.280 nan 0.000 0.499 620 E N -0.318 119.962 120.200 0.134 0.000 2.110 620 E HA -0.278 4.071 4.350 -0.002 0.000 0.193 620 E C 2.154 178.730 176.600 -0.040 0.000 0.988 620 E CA 1.473 57.909 56.400 0.060 0.000 0.804 620 E CB -0.220 29.538 29.700 0.098 0.000 0.745 620 E HN 0.665 nan 8.360 nan 0.000 0.458 621 Q N 0.406 120.181 119.800 -0.043 0.000 2.050 621 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 621 Q C 2.429 178.350 176.000 -0.131 0.000 0.980 621 Q CA 1.280 57.045 55.803 -0.064 0.000 0.840 621 Q CB -0.220 28.492 28.738 -0.042 0.000 0.898 621 Q HN 0.151 nan 8.270 nan 0.000 0.424 622 V N 0.964 120.737 119.914 -0.235 0.000 2.490 622 V HA -0.213 3.906 4.120 -0.002 0.000 0.250 622 V C 1.962 177.854 176.094 -0.336 0.000 1.061 622 V CA 1.346 63.425 62.300 -0.369 0.000 1.064 622 V CB -0.231 31.157 31.823 -0.724 0.000 0.670 622 V HN 0.349 nan 8.190 nan 0.000 0.461 623 L N -0.676 120.366 121.223 -0.301 0.000 2.093 623 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 623 L C 2.717 179.574 176.870 -0.020 0.000 1.085 623 L CA 1.337 56.123 54.840 -0.089 0.000 0.755 623 L CB -0.561 41.477 42.059 -0.036 0.000 0.904 623 L HN 0.320 nan 8.230 nan 0.000 0.435 624 E N 0.313 120.468 120.200 -0.076 0.000 2.106 624 E HA -0.146 4.202 4.350 -0.002 0.000 0.192 624 E C 2.264 178.794 176.600 -0.117 0.000 0.984 624 E CA 1.028 57.369 56.400 -0.099 0.000 0.806 624 E CB -0.048 29.614 29.700 -0.062 0.000 0.750 624 E HN 0.486 nan 8.360 nan 0.000 0.458 625 I N 0.793 121.308 120.570 -0.093 0.000 2.179 625 I HA -0.282 3.886 4.170 -0.002 0.000 0.242 625 I C 2.395 178.474 176.117 -0.063 0.000 1.088 625 I CA 0.997 62.256 61.300 -0.068 0.000 1.357 625 I CB -0.240 37.725 38.000 -0.059 0.000 1.051 625 I HN 0.053 nan 8.210 nan 0.000 0.409 626 I N 0.143 120.687 120.570 -0.043 0.000 2.226 626 I HA -0.301 3.867 4.170 -0.002 0.000 0.245 626 I C 2.787 178.857 176.117 -0.078 0.000 1.100 626 I CA 1.227 62.551 61.300 0.040 0.000 1.374 626 I CB -0.447 37.666 38.000 0.189 0.000 1.057 626 I HN 0.212 nan 8.210 nan 0.000 0.413 627 R N 1.592 121.856 120.500 -0.394 0.000 2.070 627 R HA -0.190 4.149 4.340 -0.002 0.000 0.233 627 R C 2.290 178.331 176.300 -0.431 0.000 1.137 627 R CA 1.643 57.162 56.100 -0.969 0.000 0.945 627 R CB -0.048 29.511 30.300 -1.234 0.000 0.845 627 R HN 0.273 nan 8.270 nan 0.000 0.430 628 K N -0.102 120.145 120.400 -0.254 0.000 2.057 628 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 628 K C 2.144 178.698 176.600 -0.077 0.000 1.049 628 K CA 1.340 57.545 56.287 -0.135 0.000 0.931 628 K CB -0.160 32.288 32.500 -0.087 0.000 0.714 628 K HN 0.228 nan 8.250 nan 0.000 0.440 629 A N 1.634 124.420 122.820 -0.057 0.000 1.877 629 A HA -0.162 4.156 4.320 -0.002 0.000 0.216 629 A C 2.148 179.743 177.584 0.018 0.000 1.186 629 A CA 1.386 53.415 52.037 -0.013 0.000 0.620 629 A CB -0.621 18.380 19.000 0.002 0.000 0.822 629 A HN 0.177 nan 8.150 nan 0.000 0.443 630 I N -0.122 120.469 120.570 0.035 0.000 2.315 630 I HA -0.201 3.967 4.170 -0.002 0.000 0.248 630 I C 2.063 178.232 176.117 0.088 0.000 1.117 630 I CA 0.760 62.125 61.300 0.109 0.000 1.404 630 I CB -0.236 37.870 38.000 0.176 0.000 1.071 630 I HN 0.242 nan 8.210 nan 0.000 0.419 631 I N 1.131 121.705 120.570 0.007 0.000 2.394 631 I HA -0.213 3.955 4.170 -0.002 0.000 0.251 631 I C 2.792 178.933 176.117 0.039 0.000 1.136 631 I CA 1.334 62.640 61.300 0.009 0.000 1.425 631 I CB -1.429 36.542 38.000 -0.048 0.000 1.079 631 I HN 0.157 nan 8.210 nan 0.000 0.425 632 A N 0.765 123.602 122.820 0.028 0.000 2.070 632 A HA -0.184 4.135 4.320 -0.002 0.000 0.220 632 A C 2.190 179.814 177.584 0.066 0.000 1.159 632 A CA 1.952 54.012 52.037 0.039 0.000 0.656 632 A CB -1.055 17.957 19.000 0.019 0.000 0.800 632 A HN 0.559 nan 8.150 nan 0.000 0.453 633 T N -2.271 112.339 114.554 0.094 0.000 3.160 633 T HA 0.003 4.352 4.350 -0.002 0.000 0.257 633 T C 0.419 175.212 174.700 0.156 0.000 1.147 633 T CA 0.479 62.658 62.100 0.132 0.000 1.064 633 T CB -0.429 68.568 68.868 0.215 0.000 0.949 633 T HN 0.317 nan 8.240 nan 0.000 0.526 634 D N 1.229 121.711 120.400 0.136 0.000 2.344 634 D HA 0.077 4.715 4.640 -0.002 0.000 0.253 634 D C 1.011 177.401 176.300 0.149 0.000 1.255 634 D CA -0.698 53.390 54.000 0.146 0.000 0.894 634 D CB 0.716 41.589 40.800 0.121 0.000 1.067 634 D HN 0.068 nan 8.370 nan 0.000 0.492 635 L N 4.757 126.079 121.223 0.164 0.000 2.261 635 L HA -0.103 4.236 4.340 -0.002 0.000 0.216 635 L C 2.125 179.135 176.870 0.233 0.000 1.114 635 L CA 1.798 56.724 54.840 0.143 0.000 0.777 635 L CB -0.553 41.599 42.059 0.154 0.000 0.910 635 L HN 0.555 nan 8.230 nan 0.000 0.440 636 A N -0.793 122.194 122.820 0.280 0.000 1.940 636 A HA -0.183 4.135 4.320 -0.002 0.000 0.219 636 A C 2.181 179.956 177.584 0.318 0.000 1.176 636 A CA 1.942 54.187 52.037 0.347 0.000 0.631 636 A CB -0.717 18.416 19.000 0.221 0.000 0.814 636 A HN 0.486 nan 8.150 nan 0.000 0.446 637 L N -1.997 119.342 121.223 0.193 0.000 2.313 637 L HA -0.081 4.257 4.340 -0.002 0.000 0.214 637 L C 2.437 179.349 176.870 0.069 0.000 1.119 637 L CA 0.959 55.872 54.840 0.122 0.000 0.809 637 L CB -0.579 41.529 42.059 0.083 0.000 0.933 637 L HN 0.615 nan 8.230 nan 0.000 0.449 638 Y N 0.971 121.224 120.300 -0.078 0.000 2.128 638 Y HA -0.302 4.247 4.550 -0.002 0.000 0.284 638 Y C 2.170 177.930 175.900 -0.234 0.000 1.154 638 Y CA 1.393 59.354 58.100 -0.232 0.000 1.149 638 Y CB -0.611 37.595 38.460 -0.424 0.000 0.976 638 Y HN -0.013 nan 8.280 nan 0.000 0.505 639 F N 0.514 120.227 119.950 -0.394 0.000 2.065 639 F HA -0.166 4.361 4.527 -0.001 0.000 0.298 639 F C 2.764 178.350 175.800 -0.357 0.000 1.112 639 F CA 1.686 59.409 58.000 -0.462 0.000 1.212 639 F CB -1.205 37.719 39.000 -0.126 0.000 0.975 639 F HN 0.157 nan 8.300 nan 0.000 0.476 640 G N -0.714 108.080 108.800 -0.011 0.000 2.418 640 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.217 640 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.217 640 G C 1.495 176.327 174.900 -0.113 0.000 1.158 640 G CA 0.934 46.009 45.100 -0.042 0.000 0.771 640 G HN 0.429 nan 8.290 nan 0.000 0.545 641 N N 0.169 118.778 118.700 -0.152 0.000 2.069 641 N HA -0.147 4.592 4.740 -0.002 0.000 0.191 641 N C 2.313 177.706 175.510 -0.195 0.000 1.031 641 N CA 0.751 53.714 53.050 -0.144 0.000 0.852 641 N CB -0.166 38.257 38.487 -0.107 0.000 1.018 641 N HN 0.111 nan 8.380 nan 0.000 0.423 642 R N 1.908 122.189 120.500 -0.364 0.000 2.081 642 R HA -0.115 4.224 4.340 -0.002 0.000 0.235 642 R C 2.095 178.282 176.300 -0.189 0.000 1.131 642 R CA 1.275 57.179 56.100 -0.326 0.000 0.960 642 R CB -0.382 29.551 30.300 -0.610 0.000 0.856 642 R HN 0.265 nan 8.270 nan 0.000 0.436 643 K N 0.089 120.386 120.400 -0.172 0.000 2.057 643 K HA -0.160 4.158 4.320 -0.002 0.000 0.207 643 K C 2.099 178.658 176.600 -0.068 0.000 1.049 643 K CA 1.323 57.556 56.287 -0.089 0.000 0.931 643 K CB 0.055 32.517 32.500 -0.062 0.000 0.714 643 K HN 0.115 nan 8.250 nan 0.000 0.440 644 Q N 0.698 120.450 119.800 -0.080 0.000 2.050 644 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 644 Q C 2.287 178.238 176.000 -0.080 0.000 0.980 644 Q CA 1.376 57.135 55.803 -0.074 0.000 0.840 644 Q CB -0.281 28.409 28.738 -0.080 0.000 0.898 644 Q HN 0.395 nan 8.270 nan 0.000 0.424 645 L N 0.519 121.691 121.223 -0.085 0.000 2.083 645 L HA -0.202 4.136 4.340 -0.002 0.000 0.209 645 L C 2.459 179.328 176.870 -0.002 0.000 1.083 645 L CA 1.091 55.892 54.840 -0.064 0.000 0.752 645 L CB -0.304 41.716 42.059 -0.064 0.000 0.899 645 L HN 0.195 nan 8.230 nan 0.000 0.433 646 E N 0.578 120.774 120.200 -0.007 0.000 2.051 646 E HA -0.279 4.069 4.350 -0.002 0.000 0.192 646 E C 2.021 178.666 176.600 0.075 0.000 0.991 646 E CA 1.602 58.031 56.400 0.049 0.000 0.799 646 E CB -0.040 29.669 29.700 0.014 0.000 0.748 646 E HN 0.386 nan 8.360 nan 0.000 0.449 647 E N -0.458 119.753 120.200 0.020 0.000 2.051 647 E HA -0.220 4.129 4.350 -0.002 0.000 0.192 647 E C 2.102 178.707 176.600 0.008 0.000 0.991 647 E CA 1.482 57.888 56.400 0.009 0.000 0.799 647 E CB -0.139 29.554 29.700 -0.013 0.000 0.748 647 E HN 0.344 nan 8.360 nan 0.000 0.449 648 M N -0.286 119.309 119.600 -0.008 0.000 2.080 648 M HA -0.200 4.278 4.480 -0.002 0.000 0.260 648 M C 2.350 178.675 176.300 0.042 0.000 1.068 648 M CA 1.678 56.968 55.300 -0.017 0.000 1.109 648 M CB -0.567 31.960 32.600 -0.121 0.000 1.342 648 M HN 0.240 nan 8.290 nan 0.000 0.405 649 Y N 1.367 121.646 120.300 -0.034 0.000 2.145 649 Y HA -0.266 4.283 4.550 -0.002 0.000 0.286 649 Y C 2.334 178.231 175.900 -0.005 0.000 1.145 649 Y CA 1.859 59.951 58.100 -0.012 0.000 1.148 649 Y CB -0.404 38.049 38.460 -0.012 0.000 0.981 649 Y HN 0.263 nan 8.280 nan 0.000 0.507 650 Q N -1.010 118.737 119.800 -0.088 0.000 2.119 650 Q HA -0.128 4.210 4.340 -0.002 0.000 0.201 650 Q C 2.113 178.021 176.000 -0.153 0.000 0.972 650 Q CA 2.006 57.706 55.803 -0.171 0.000 0.847 650 Q CB -0.295 28.436 28.738 -0.012 0.000 0.903 650 Q HN 0.646 nan 8.270 nan 0.000 0.433 651 T N -3.561 110.940 114.554 -0.088 0.000 3.088 651 T HA 0.183 4.532 4.350 -0.002 0.000 0.259 651 T C 1.407 176.063 174.700 -0.074 0.000 1.122 651 T CA 0.681 62.742 62.100 -0.064 0.000 1.095 651 T CB 0.358 69.210 68.868 -0.028 0.000 0.930 651 T HN 0.453 nan 8.240 nan 0.000 0.508 652 G N 0.445 109.182 108.800 -0.106 0.000 2.157 652 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.248 652 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.248 652 G C 1.065 175.958 174.900 -0.012 0.000 0.979 652 G CA 0.469 45.517 45.100 -0.087 0.000 0.650 652 G HN 0.555 nan 8.290 nan 0.000 0.529 653 S N -0.632 115.080 115.700 0.020 0.000 2.406 653 S HA 0.101 4.570 4.470 -0.002 0.000 0.228 653 S C 1.208 175.924 174.600 0.193 0.000 1.020 653 S CA 0.715 58.971 58.200 0.092 0.000 0.965 653 S CB -0.026 63.232 63.200 0.098 0.000 0.798 653 S HN 0.893 nan 8.310 nan 0.000 0.488 654 L N 3.598 124.914 121.223 0.156 0.000 2.706 654 L HA -0.015 4.323 4.340 -0.002 0.000 0.282 654 L C 0.164 177.193 176.870 0.265 0.000 1.219 654 L CA 0.802 55.790 54.840 0.248 0.000 0.935 654 L CB -0.595 41.565 42.059 0.169 0.000 1.204 654 L HN 0.212 nan 8.230 nan 0.000 0.491 655 N N 4.670 123.603 118.700 0.387 0.000 2.581 655 N HA 0.174 4.913 4.740 -0.002 0.000 0.279 655 N C 0.660 176.194 175.510 0.040 0.000 1.124 655 N CA -0.637 52.459 53.050 0.076 0.000 0.833 655 N CB 0.606 39.028 38.487 -0.108 0.000 1.338 655 N HN 0.755 nan 8.380 nan 0.000 0.533 656 L N 1.904 123.150 121.223 0.037 0.000 2.349 656 L HA -0.132 4.206 4.340 -0.002 0.000 0.220 656 L C 1.356 178.206 176.870 -0.034 0.000 1.130 656 L CA 0.788 55.629 54.840 0.003 0.000 0.791 656 L CB -0.312 41.718 42.059 -0.049 0.000 0.918 656 L HN 0.605 nan 8.230 nan 0.000 0.444 657 N N -0.071 118.597 118.700 -0.053 0.000 2.412 657 N HA -0.063 4.676 4.740 -0.002 0.000 0.184 657 N C 0.499 175.961 175.510 -0.080 0.000 1.101 657 N CA 0.245 53.257 53.050 -0.063 0.000 0.881 657 N CB -0.152 38.298 38.487 -0.062 0.000 0.969 657 N HN 0.418 nan 8.380 nan 0.000 0.459 658 N N 1.367 119.993 118.700 -0.124 0.000 2.415 658 N HA -0.014 4.725 4.740 -0.002 0.000 0.246 658 N C 1.095 176.568 175.510 -0.061 0.000 1.078 658 N CA -0.287 52.649 53.050 -0.190 0.000 0.942 658 N CB 0.855 38.995 38.487 -0.578 0.000 1.140 658 N HN -0.158 nan 8.380 nan 0.000 0.501 659 Q N 2.284 122.066 119.800 -0.029 0.000 2.112 659 Q HA -0.235 4.104 4.340 -0.002 0.000 0.206 659 Q C 1.789 177.822 176.000 0.055 0.000 0.987 659 Q CA 2.419 58.230 55.803 0.013 0.000 0.858 659 Q CB -0.172 28.568 28.738 0.003 0.000 0.905 659 Q HN 0.790 nan 8.270 nan 0.000 0.420 660 S N -1.229 114.515 115.700 0.074 0.000 2.382 660 S HA -0.200 4.269 4.470 -0.002 0.000 0.228 660 S C 1.608 176.332 174.600 0.207 0.000 1.027 660 S CA 1.273 59.549 58.200 0.127 0.000 0.991 660 S CB -0.592 62.694 63.200 0.144 0.000 0.823 660 S HN 0.519 nan 8.310 nan 0.000 0.469 661 H N 1.622 120.697 119.070 0.008 0.000 2.333 661 H HA 0.245 4.799 4.556 -0.002 0.000 0.302 661 H C 2.482 177.823 175.328 0.021 0.000 1.075 661 H CA 1.502 57.559 56.048 0.014 0.000 1.348 661 H CB -0.372 29.397 29.762 0.012 0.000 1.393 661 H HN 0.376 nan 8.280 nan 0.000 0.509 662 R N 0.413 121.006 120.500 0.156 0.000 2.096 662 R HA -0.147 4.191 4.340 -0.002 0.000 0.240 662 R C 1.673 178.032 176.300 0.098 0.000 1.139 662 R CA 1.692 57.856 56.100 0.107 0.000 0.952 662 R CB -0.177 30.167 30.300 0.074 0.000 0.854 662 R HN 0.383 nan 8.270 nan 0.000 0.436 663 D N -0.013 120.431 120.400 0.075 0.000 2.123 663 D HA -0.157 4.481 4.640 -0.002 0.000 0.196 663 D C 2.010 178.334 176.300 0.039 0.000 0.992 663 D CA 1.228 55.257 54.000 0.048 0.000 0.833 663 D CB -0.186 40.632 40.800 0.031 0.000 0.954 663 D HN 0.228 nan 8.370 nan 0.000 0.455 664 R N 0.323 120.844 120.500 0.035 0.000 2.073 664 R HA -0.064 4.274 4.340 -0.002 0.000 0.234 664 R C 2.461 178.773 176.300 0.020 0.000 1.134 664 R CA 0.686 56.791 56.100 0.008 0.000 0.952 664 R CB -0.501 29.782 30.300 -0.029 0.000 0.850 664 R HN 0.092 nan 8.270 nan 0.000 0.433 665 V N 1.629 121.573 119.914 0.049 0.000 2.287 665 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 665 V C 2.299 178.441 176.094 0.079 0.000 1.053 665 V CA 1.839 64.183 62.300 0.073 0.000 1.027 665 V CB -0.414 31.484 31.823 0.125 0.000 0.646 665 V HN 0.290 nan 8.190 nan 0.000 0.447 666 I N 0.596 121.220 120.570 0.090 0.000 2.286 666 I HA -0.178 3.991 4.170 -0.002 0.000 0.248 666 I C 2.577 178.698 176.117 0.007 0.000 1.115 666 I CA 1.653 62.980 61.300 0.046 0.000 1.392 666 I CB -0.902 37.128 38.000 0.049 0.000 1.065 666 I HN 0.422 nan 8.210 nan 0.000 0.418 667 G N 0.953 109.760 108.800 0.013 0.000 2.418 667 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 667 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 667 G C 1.650 176.554 174.900 0.007 0.000 1.158 667 G CA 0.581 45.685 45.100 0.007 0.000 0.771 667 G HN 0.259 nan 8.290 nan 0.000 0.545 668 L N 0.312 121.541 121.223 0.009 0.000 2.056 668 L HA 0.124 4.463 4.340 -0.002 0.000 0.207 668 L C 2.886 179.737 176.870 -0.032 0.000 1.078 668 L CA 1.546 56.389 54.840 0.006 0.000 0.749 668 L CB -0.329 41.731 42.059 0.001 0.000 0.901 668 L HN 0.237 nan 8.230 nan 0.000 0.433 669 M N -1.792 117.795 119.600 -0.022 0.000 2.149 669 M HA -0.266 4.212 4.480 -0.002 0.000 0.261 669 M C 2.103 178.369 176.300 -0.057 0.000 1.064 669 M CA 1.644 56.921 55.300 -0.038 0.000 1.102 669 M CB -0.370 32.191 32.600 -0.064 0.000 1.369 669 M HN 0.270 nan 8.290 nan 0.000 0.408 670 M N -0.543 119.023 119.600 -0.057 0.000 2.117 670 M HA -0.124 4.355 4.480 -0.002 0.000 0.262 670 M C 2.189 178.441 176.300 -0.080 0.000 1.065 670 M CA 1.765 57.022 55.300 -0.071 0.000 1.114 670 M CB -1.540 31.033 32.600 -0.044 0.000 1.361 670 M HN 0.262 nan 8.290 nan 0.000 0.408 671 T N 1.176 115.683 114.554 -0.079 0.000 2.708 671 T HA -0.064 4.284 4.350 -0.002 0.000 0.266 671 T C 1.928 176.516 174.700 -0.188 0.000 1.037 671 T CA 1.635 63.651 62.100 -0.141 0.000 1.146 671 T CB -0.371 68.374 68.868 -0.205 0.000 0.865 671 T HN 0.476 nan 8.240 nan 0.000 0.435 672 A N 0.731 123.436 122.820 -0.192 0.000 1.883 672 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 672 A C 2.702 180.331 177.584 0.075 0.000 1.186 672 A CA 1.769 53.714 52.037 -0.152 0.000 0.624 672 A CB -1.340 17.639 19.000 -0.035 0.000 0.822 672 A HN 0.652 nan 8.150 nan 0.000 0.444 673 C N -1.033 118.275 119.300 0.014 0.000 2.457 673 C HA -0.045 4.414 4.460 -0.002 0.000 0.278 673 C C 2.456 177.426 174.990 -0.033 0.000 1.309 673 C CA 0.979 59.998 59.018 0.002 0.000 1.735 673 C CB -1.117 26.579 27.740 -0.073 0.000 1.992 673 C HN 0.688 nan 8.230 nan 0.000 0.493 674 D N 0.920 121.284 120.400 -0.060 0.000 2.117 674 D HA -0.073 4.566 4.640 -0.002 0.000 0.197 674 D C 1.635 178.048 176.300 0.189 0.000 0.987 674 D CA 1.110 55.127 54.000 0.027 0.000 0.829 674 D CB -0.177 40.659 40.800 0.061 0.000 0.961 674 D HN 0.438 nan 8.370 nan 0.000 0.460 675 L N 0.646 121.950 121.223 0.136 0.000 2.611 675 L HA 0.115 4.454 4.340 -0.002 0.000 0.229 675 L C 2.379 179.403 176.870 0.256 0.000 1.137 675 L CA -0.036 54.922 54.840 0.197 0.000 0.901 675 L CB -0.319 41.810 42.059 0.117 0.000 1.098 675 L HN 0.215 nan 8.230 nan 0.000 0.456 676 C N -1.366 118.072 119.300 0.231 0.000 2.399 676 C HA -0.152 4.307 4.460 -0.002 0.000 0.296 676 C C 3.074 178.156 174.990 0.153 0.000 1.415 676 C CA 0.576 59.715 59.018 0.201 0.000 1.798 676 C CB -1.296 26.539 27.740 0.159 0.000 1.802 676 C HN 0.689 nan 8.230 nan 0.000 0.549 677 S N 2.144 117.945 115.700 0.168 0.000 2.419 677 S HA -0.162 4.306 4.470 -0.002 0.000 0.233 677 S C 1.621 176.321 174.600 0.167 0.000 1.016 677 S CA 1.665 59.953 58.200 0.145 0.000 0.974 677 S CB -1.138 62.151 63.200 0.150 0.000 0.786 677 S HN 1.418 nan 8.310 nan 0.000 0.492 678 V N 0.722 120.748 119.914 0.186 0.000 3.444 678 V HA 0.174 4.293 4.120 -0.002 0.000 0.271 678 V C 1.777 177.967 176.094 0.159 0.000 1.188 678 V CA 1.235 63.676 62.300 0.235 0.000 1.168 678 V CB -1.511 30.343 31.823 0.051 0.000 0.810 678 V HN 0.769 nan 8.190 nan 0.000 0.500 679 T N -3.669 110.923 114.554 0.062 0.000 3.129 679 T HA 0.345 4.694 4.350 -0.002 0.000 0.267 679 T C 0.570 175.325 174.700 0.091 0.000 1.018 679 T CA -0.519 61.570 62.100 -0.018 0.000 0.903 679 T CB 0.196 68.943 68.868 -0.202 0.000 1.067 679 T HN 0.350 nan 8.240 nan 0.000 0.549 680 K N 1.176 121.654 120.400 0.130 0.000 2.177 680 K HA 0.528 4.847 4.320 -0.002 0.000 0.238 680 K C 0.469 177.158 176.600 0.148 0.000 1.015 680 K CA -1.087 55.285 56.287 0.143 0.000 0.922 680 K CB 0.843 33.399 32.500 0.093 0.000 1.127 680 K HN 0.235 nan 8.250 nan 0.000 0.469 681 L N 1.430 122.735 121.223 0.138 0.000 2.506 681 L HA -0.065 4.273 4.340 -0.002 0.000 0.281 681 L C 2.101 179.059 176.870 0.147 0.000 1.228 681 L CA -0.042 54.877 54.840 0.132 0.000 0.850 681 L CB 0.237 42.357 42.059 0.101 0.000 1.110 681 L HN 0.717 nan 8.230 nan 0.000 0.496 682 W N 4.376 125.667 121.300 -0.015 0.000 2.290 682 W HA -0.202 4.457 4.660 -0.003 0.000 0.318 682 W C -0.896 175.589 176.519 -0.057 0.000 1.248 682 W CA 1.707 59.016 57.345 -0.061 0.000 1.263 682 W CB -1.150 28.246 29.460 -0.107 0.000 1.147 682 W HN 0.506 nan 8.180 nan 0.000 0.494 683 P HA -0.200 nan 4.420 nan 0.000 0.216 683 P C 1.836 178.962 177.300 -0.290 0.000 1.150 683 P CA 2.252 65.150 63.100 -0.338 0.000 0.837 683 P CB -0.273 31.375 31.700 -0.087 0.000 0.786 684 V N -0.769 119.050 119.914 -0.158 0.000 2.307 684 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 684 V C 2.308 178.329 176.094 -0.122 0.000 1.045 684 V CA 2.449 64.684 62.300 -0.108 0.000 1.024 684 V CB -1.804 29.993 31.823 -0.044 0.000 0.651 684 V HN 0.173 nan 8.190 nan 0.000 0.449 685 T N -0.284 114.199 114.554 -0.118 0.000 2.720 685 T HA -0.260 4.088 4.350 -0.002 0.000 0.268 685 T C 2.020 176.617 174.700 -0.171 0.000 1.037 685 T CA 2.012 64.083 62.100 -0.049 0.000 1.144 685 T CB -0.234 68.694 68.868 0.100 0.000 0.864 685 T HN 0.296 nan 8.240 nan 0.000 0.444 686 K N 1.128 121.198 120.400 -0.549 0.000 2.057 686 K HA 0.091 4.410 4.320 -0.002 0.000 0.207 686 K C 2.073 178.534 176.600 -0.231 0.000 1.049 686 K CA 1.176 57.118 56.287 -0.576 0.000 0.931 686 K CB -0.695 31.165 32.500 -1.066 0.000 0.714 686 K HN 0.308 nan 8.250 nan 0.000 0.440 687 L N -0.019 121.083 121.223 -0.200 0.000 2.083 687 L HA -0.169 4.169 4.340 -0.002 0.000 0.209 687 L C 2.124 178.960 176.870 -0.057 0.000 1.083 687 L CA 1.665 56.447 54.840 -0.096 0.000 0.752 687 L CB -0.698 41.314 42.059 -0.077 0.000 0.899 687 L HN 0.241 nan 8.230 nan 0.000 0.433 688 T N -0.155 114.369 114.554 -0.051 0.000 2.821 688 T HA -0.088 4.261 4.350 -0.002 0.000 0.267 688 T C 2.041 176.694 174.700 -0.077 0.000 1.046 688 T CA 1.124 63.208 62.100 -0.027 0.000 1.139 688 T CB -0.134 68.746 68.868 0.019 0.000 0.871 688 T HN 0.430 nan 8.240 nan 0.000 0.454 689 A N 2.559 125.372 122.820 -0.011 0.000 1.940 689 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 689 A C 2.230 179.843 177.584 0.047 0.000 1.176 689 A CA 1.481 53.553 52.037 0.058 0.000 0.631 689 A CB -0.610 18.575 19.000 0.308 0.000 0.814 689 A HN 0.389 nan 8.150 nan 0.000 0.446 690 N N 0.812 119.519 118.700 0.012 0.000 2.104 690 N HA -0.147 4.592 4.740 -0.002 0.000 0.190 690 N C 1.117 176.563 175.510 -0.106 0.000 1.024 690 N CA 1.682 54.720 53.050 -0.020 0.000 0.853 690 N CB -0.503 37.984 38.487 0.001 0.000 1.008 690 N HN 0.485 nan 8.380 nan 0.000 0.424 691 D N 0.892 121.221 120.400 -0.118 0.000 2.117 691 D HA -0.034 4.605 4.640 -0.002 0.000 0.198 691 D C 2.167 178.272 176.300 -0.326 0.000 0.982 691 D CA 0.422 54.333 54.000 -0.149 0.000 0.828 691 D CB -0.273 40.498 40.800 -0.048 0.000 0.967 691 D HN 0.295 nan 8.370 nan 0.000 0.464 692 I N 0.026 120.272 120.570 -0.541 0.000 2.163 692 I HA -0.312 3.857 4.170 -0.002 0.000 0.243 692 I C 2.173 177.857 176.117 -0.722 0.000 1.085 692 I CA 1.220 61.968 61.300 -0.920 0.000 1.347 692 I CB -0.316 37.081 38.000 -1.006 0.000 1.044 692 I HN 0.003 nan 8.210 nan 0.000 0.408 693 Y N 0.495 120.451 120.300 -0.574 0.000 2.314 693 Y HA -0.113 4.436 4.550 -0.003 0.000 0.293 693 Y C 2.604 177.849 175.900 -1.092 0.000 1.129 693 Y CA 1.029 58.574 58.100 -0.925 0.000 1.201 693 Y CB -0.446 37.247 38.460 -1.279 0.000 0.999 693 Y HN 0.107 nan 8.280 nan 0.000 0.541 694 A N 0.063 122.573 122.820 -0.517 0.000 1.908 694 A HA -0.266 4.052 4.320 -0.002 0.000 0.218 694 A C 2.112 179.606 177.584 -0.149 0.000 1.181 694 A CA 2.023 53.947 52.037 -0.188 0.000 0.627 694 A CB -0.643 18.312 19.000 -0.075 0.000 0.818 694 A HN 0.520 nan 8.150 nan 0.000 0.445 695 E N -1.501 118.525 120.200 -0.290 0.000 2.106 695 E HA -0.139 4.209 4.350 -0.002 0.000 0.192 695 E C 1.598 178.030 176.600 -0.281 0.000 0.984 695 E CA 0.949 57.164 56.400 -0.309 0.000 0.806 695 E CB -0.169 29.278 29.700 -0.421 0.000 0.750 695 E HN 0.565 nan 8.360 nan 0.000 0.458 696 F N -0.466 119.326 119.950 -0.264 0.000 2.186 696 F HA -0.161 4.365 4.527 -0.002 0.000 0.299 696 F C 1.881 177.704 175.800 0.037 0.000 1.090 696 F CA 0.737 58.631 58.000 -0.177 0.000 1.307 696 F CB -0.498 38.306 39.000 -0.327 0.000 1.019 696 F HN 0.230 nan 8.300 nan 0.000 0.489 697 W N 0.007 121.418 121.300 0.186 0.000 2.402 697 W HA 0.042 4.701 4.660 -0.003 0.000 0.286 697 W C 2.520 179.079 176.519 0.067 0.000 1.221 697 W CA 0.995 58.418 57.345 0.130 0.000 1.257 697 W CB -1.621 27.909 29.460 0.116 0.000 1.120 697 W HN -0.012 nan 8.180 nan 0.000 0.551 698 A N 0.179 123.131 122.820 0.220 0.000 1.930 698 A HA -0.223 4.095 4.320 -0.002 0.000 0.217 698 A C 1.978 179.575 177.584 0.021 0.000 1.175 698 A CA 1.887 53.969 52.037 0.075 0.000 0.627 698 A CB -0.824 18.151 19.000 -0.042 0.000 0.815 698 A HN 0.356 nan 8.150 nan 0.000 0.443 699 E N -0.487 119.708 120.200 -0.008 0.000 2.072 699 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 699 E C 2.036 178.751 176.600 0.191 0.000 0.985 699 E CA 0.969 57.370 56.400 0.000 0.000 0.801 699 E CB -0.419 29.310 29.700 0.048 0.000 0.750 699 E HN 0.504 nan 8.360 nan 0.000 0.452 700 G N 0.799 109.743 108.800 0.239 0.000 2.422 700 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.218 700 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.218 700 G C 1.150 176.170 174.900 0.200 0.000 1.146 700 G CA 1.037 46.286 45.100 0.249 0.000 0.769 700 G HN 0.256 nan 8.290 nan 0.000 0.547 701 D N 0.585 121.086 120.400 0.168 0.000 2.178 701 D HA -0.054 4.585 4.640 -0.002 0.000 0.202 701 D C 2.393 178.775 176.300 0.136 0.000 0.974 701 D CA 0.689 54.766 54.000 0.128 0.000 0.841 701 D CB -0.061 40.801 40.800 0.103 0.000 0.953 701 D HN 0.231 nan 8.370 nan 0.000 0.478 702 E N 0.213 120.510 120.200 0.161 0.000 2.107 702 E HA -0.037 4.312 4.350 -0.002 0.000 0.191 702 E C 2.240 178.962 176.600 0.203 0.000 0.982 702 E CA 0.366 56.872 56.400 0.176 0.000 0.809 702 E CB -0.217 29.618 29.700 0.226 0.000 0.756 702 E HN 0.392 nan 8.360 nan 0.000 0.459 703 M N 0.568 120.337 119.600 0.282 0.000 2.117 703 M HA -0.161 4.318 4.480 -0.002 0.000 0.262 703 M C 2.197 178.646 176.300 0.248 0.000 1.065 703 M CA 1.446 56.947 55.300 0.336 0.000 1.114 703 M CB -0.217 32.621 32.600 0.397 0.000 1.361 703 M HN -0.043 nan 8.290 nan 0.000 0.408 704 K N 0.572 121.084 120.400 0.187 0.000 2.009 704 K HA -0.179 4.140 4.320 -0.002 0.000 0.210 704 K C 1.839 178.511 176.600 0.120 0.000 1.049 704 K CA 1.511 57.879 56.287 0.136 0.000 0.929 704 K CB -0.261 32.302 32.500 0.105 0.000 0.714 704 K HN 0.312 nan 8.250 nan 0.000 0.440 705 K N 0.630 121.098 120.400 0.114 0.000 2.362 705 K HA -0.114 4.204 4.320 -0.002 0.000 0.202 705 K C 1.419 178.079 176.600 0.101 0.000 1.045 705 K CA 0.878 57.221 56.287 0.093 0.000 0.936 705 K CB -0.041 32.509 32.500 0.083 0.000 0.747 705 K HN 0.171 nan 8.250 nan 0.000 0.467 706 L N -0.412 120.896 121.223 0.141 0.000 2.769 706 L HA 0.203 4.542 4.340 -0.002 0.000 0.240 706 L C 0.764 177.740 176.870 0.177 0.000 1.163 706 L CA -0.122 54.823 54.840 0.175 0.000 0.962 706 L CB 0.549 42.764 42.059 0.260 0.000 1.258 706 L HN 0.322 nan 8.230 nan 0.000 0.513 707 G N 0.986 109.868 108.800 0.135 0.000 2.143 707 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.248 707 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.248 707 G C 0.013 174.973 174.900 0.100 0.000 0.991 707 G CA -0.160 45.000 45.100 0.100 0.000 0.689 707 G HN 0.188 nan 8.290 nan 0.000 0.522 708 I N 0.657 121.318 120.570 0.151 0.000 2.410 708 I HA 0.322 4.491 4.170 -0.002 0.000 0.286 708 I C 0.461 176.667 176.117 0.148 0.000 1.009 708 I CA -1.164 60.216 61.300 0.134 0.000 1.111 708 I CB 1.428 39.530 38.000 0.171 0.000 1.262 708 I HN 0.342 nan 8.210 nan 0.000 0.443 709 Q N 8.346 128.207 119.800 0.101 0.000 2.313 709 Q HA 0.321 4.660 4.340 -0.002 0.000 0.266 709 Q C -2.216 173.856 176.000 0.119 0.000 0.989 709 Q CA -1.048 54.815 55.803 0.100 0.000 0.890 709 Q CB 1.086 29.864 28.738 0.067 0.000 1.200 709 Q HN 0.382 nan 8.270 nan 0.000 0.396 710 P HA 0.165 nan 4.420 nan 0.000 0.278 710 P C -0.174 177.195 177.300 0.116 0.000 1.258 710 P CA -0.465 62.729 63.100 0.157 0.000 0.811 710 P CB 0.687 32.504 31.700 0.195 0.000 1.063 711 I N -2.309 118.324 120.570 0.105 0.000 2.938 711 I HA 0.123 4.292 4.170 -0.002 0.000 0.285 711 I C -1.607 174.560 176.117 0.083 0.000 1.182 711 I CA -1.870 59.473 61.300 0.072 0.000 1.388 711 I CB -0.617 37.409 38.000 0.043 0.000 1.390 711 I HN 0.115 nan 8.210 nan 0.000 0.600 712 P HA -0.234 nan 4.420 nan 0.000 0.216 712 P C 1.868 179.253 177.300 0.142 0.000 1.154 712 P CA 1.727 64.879 63.100 0.086 0.000 0.865 712 P CB -0.014 31.723 31.700 0.061 0.000 0.789 713 M N -1.883 117.781 119.600 0.106 0.000 2.202 713 M HA -0.142 4.336 4.480 -0.002 0.000 0.262 713 M C 1.408 177.843 176.300 0.226 0.000 1.063 713 M CA 1.852 57.232 55.300 0.133 0.000 1.097 713 M CB -0.281 32.252 32.600 -0.112 0.000 1.382 713 M HN -0.080 nan 8.290 nan 0.000 0.413 714 M N -0.726 118.989 119.600 0.192 0.000 2.453 714 M HA 0.086 4.565 4.480 -0.002 0.000 0.239 714 M C -0.341 176.221 176.300 0.436 0.000 1.151 714 M CA -0.021 55.482 55.300 0.339 0.000 0.989 714 M CB 0.081 32.824 32.600 0.239 0.000 1.548 714 M HN -0.056 nan 8.290 nan 0.000 0.479 715 D N 1.587 122.187 120.400 0.335 0.000 2.412 715 D HA 0.120 4.759 4.640 -0.002 0.000 0.224 715 D C 0.978 177.215 176.300 -0.105 0.000 1.093 715 D CA -0.143 53.939 54.000 0.136 0.000 0.850 715 D CB 0.887 41.735 40.800 0.080 0.000 1.046 715 D HN 0.356 nan 8.370 nan 0.000 0.507 716 R N 2.145 122.387 120.500 -0.430 0.000 2.328 716 R HA -0.025 4.313 4.340 -0.002 0.000 0.207 716 R C -0.071 175.845 176.300 -0.640 0.000 1.056 716 R CA 0.671 56.081 56.100 -1.150 0.000 1.016 716 R CB 0.194 29.912 30.300 -0.971 0.000 0.872 716 R HN 0.106 nan 8.270 nan 0.000 0.471 717 D N 1.049 121.262 120.400 -0.312 0.000 2.339 717 D HA 0.042 4.681 4.640 -0.002 0.000 0.217 717 D C 0.159 176.372 176.300 -0.144 0.000 1.050 717 D CA 0.599 54.481 54.000 -0.196 0.000 0.856 717 D CB 0.466 41.201 40.800 -0.108 0.000 0.922 717 D HN 0.332 nan 8.370 nan 0.000 0.518 718 K N 0.285 120.599 120.400 -0.143 0.000 2.792 718 K HA 0.195 4.513 4.320 -0.002 0.000 0.207 718 K C 1.100 177.678 176.600 -0.036 0.000 1.103 718 K CA -0.162 56.090 56.287 -0.057 0.000 1.048 718 K CB 0.960 33.462 32.500 0.003 0.000 0.777 718 K HN -0.112 nan 8.250 nan 0.000 0.468 719 K N 0.854 121.187 120.400 -0.111 0.000 2.160 719 K HA -0.173 4.146 4.320 -0.002 0.000 0.206 719 K C 0.836 177.428 176.600 -0.014 0.000 1.047 719 K CA 1.398 57.661 56.287 -0.039 0.000 0.930 719 K CB 0.030 32.458 32.500 -0.120 0.000 0.720 719 K HN 0.162 nan 8.250 nan 0.000 0.450 720 D N 1.151 121.536 120.400 -0.025 0.000 2.221 720 D HA -0.149 4.490 4.640 -0.002 0.000 0.204 720 D C 1.173 177.472 176.300 -0.002 0.000 0.982 720 D CA 1.138 55.133 54.000 -0.009 0.000 0.857 720 D CB -0.031 40.762 40.800 -0.011 0.000 0.934 720 D HN 0.386 nan 8.370 nan 0.000 0.475 721 E N -0.143 120.056 120.200 -0.002 0.000 2.489 721 E HA 0.004 4.353 4.350 -0.002 0.000 0.193 721 E C 1.980 178.563 176.600 -0.029 0.000 1.057 721 E CA -0.206 56.194 56.400 -0.000 0.000 0.866 721 E CB 0.538 30.249 29.700 0.019 0.000 0.916 721 E HN 0.054 nan 8.360 nan 0.000 0.500 722 V N 1.711 121.577 119.914 -0.080 0.000 2.255 722 V HA -0.232 3.887 4.120 -0.002 0.000 0.247 722 V C -0.734 175.217 176.094 -0.238 0.000 1.051 722 V CA 2.115 64.278 62.300 -0.228 0.000 1.018 722 V CB -1.316 30.248 31.823 -0.430 0.000 0.641 722 V HN 0.228 nan 8.190 nan 0.000 0.445 723 P HA -0.218 nan 4.420 nan 0.000 0.215 723 P C 1.743 178.963 177.300 -0.133 0.000 1.157 723 P CA 1.589 64.639 63.100 -0.084 0.000 0.874 723 P CB -0.023 31.771 31.700 0.156 0.000 0.790 724 Q N -0.274 119.492 119.800 -0.056 0.000 2.119 724 Q HA -0.051 4.288 4.340 -0.002 0.000 0.201 724 Q C 2.167 178.140 176.000 -0.044 0.000 0.972 724 Q CA 2.134 57.918 55.803 -0.031 0.000 0.847 724 Q CB -1.508 27.229 28.738 -0.002 0.000 0.903 724 Q HN 0.177 nan 8.270 nan 0.000 0.433 725 G N -0.113 108.654 108.800 -0.054 0.000 2.422 725 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.218 725 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.218 725 G C 1.345 176.234 174.900 -0.018 0.000 1.146 725 G CA 0.572 45.669 45.100 -0.006 0.000 0.769 725 G HN 0.276 nan 8.290 nan 0.000 0.547 726 Q N -0.365 119.307 119.800 -0.214 0.000 2.123 726 Q HA 0.017 4.355 4.340 -0.002 0.000 0.199 726 Q C 2.577 178.520 176.000 -0.095 0.000 0.966 726 Q CA 0.629 56.258 55.803 -0.291 0.000 0.845 726 Q CB -0.518 27.497 28.738 -1.205 0.000 0.907 726 Q HN 0.467 nan 8.270 nan 0.000 0.439 727 L N 0.607 121.725 121.223 -0.175 0.000 2.012 727 L HA -0.085 4.253 4.340 -0.002 0.000 0.210 727 L C 2.093 179.022 176.870 0.099 0.000 1.073 727 L CA 2.390 57.211 54.840 -0.033 0.000 0.748 727 L CB -1.082 40.969 42.059 -0.013 0.000 0.891 727 L HN 0.208 nan 8.230 nan 0.000 0.431 728 G N -1.368 107.488 108.800 0.094 0.000 2.418 728 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.217 728 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.217 728 G C 1.570 176.581 174.900 0.186 0.000 1.158 728 G CA 0.857 46.030 45.100 0.122 0.000 0.771 728 G HN 0.467 nan 8.290 nan 0.000 0.545 729 F N 0.409 120.420 119.950 0.103 0.000 2.134 729 F HA -0.030 4.496 4.527 -0.003 0.000 0.299 729 F C 2.454 178.348 175.800 0.157 0.000 1.097 729 F CA 1.059 59.127 58.000 0.114 0.000 1.264 729 F CB -0.187 38.859 39.000 0.076 0.000 1.001 729 F HN 0.163 nan 8.300 nan 0.000 0.479 730 Y N 0.790 121.118 120.300 0.047 0.000 2.145 730 Y HA -0.223 4.325 4.550 -0.003 0.000 0.286 730 Y C 2.500 178.377 175.900 -0.038 0.000 1.145 730 Y CA 1.764 59.869 58.100 0.008 0.000 1.148 730 Y CB -1.124 37.425 38.460 0.148 0.000 0.981 730 Y HN 0.093 nan 8.280 nan 0.000 0.507 731 N N -0.405 118.399 118.700 0.174 0.000 2.142 731 N HA -0.115 4.624 4.740 -0.002 0.000 0.186 731 N C 1.901 177.444 175.510 0.055 0.000 1.023 731 N CA 1.406 54.518 53.050 0.104 0.000 0.852 731 N CB -0.478 38.067 38.487 0.096 0.000 0.998 731 N HN 0.356 nan 8.380 nan 0.000 0.424 732 A N -0.103 122.738 122.820 0.036 0.000 2.081 732 A HA 0.165 4.483 4.320 -0.002 0.000 0.214 732 A C 2.090 179.708 177.584 0.057 0.000 1.158 732 A CA 0.726 52.806 52.037 0.073 0.000 0.724 732 A CB 0.248 19.317 19.000 0.114 0.000 0.826 732 A HN 0.108 nan 8.150 nan 0.000 0.463 733 V N -2.021 117.754 119.914 -0.230 0.000 3.278 733 V HA 0.193 4.312 4.120 -0.002 0.000 0.215 733 V C 2.659 178.411 176.094 -0.570 0.000 1.287 733 V CA 0.703 62.720 62.300 -0.471 0.000 1.302 733 V CB -0.817 30.419 31.823 -0.977 0.000 1.228 733 V HN 0.391 nan 8.190 nan 0.000 0.523 734 A N 0.826 123.232 122.820 -0.690 0.000 1.851 734 A HA -0.165 4.154 4.320 -0.002 0.000 0.216 734 A C 2.120 179.618 177.584 -0.144 0.000 1.195 734 A CA 2.090 53.866 52.037 -0.436 0.000 0.622 734 A CB -0.642 18.100 19.000 -0.430 0.000 0.831 734 A HN 0.371 nan 8.150 nan 0.000 0.444 735 I N 0.258 120.818 120.570 -0.016 0.000 2.118 735 I HA -0.181 3.988 4.170 -0.002 0.000 0.241 735 I C -0.321 175.819 176.117 0.039 0.000 1.070 735 I CA 1.870 63.222 61.300 0.087 0.000 1.327 735 I CB -2.438 35.631 38.000 0.114 0.000 1.034 735 I HN 0.185 nan 8.210 nan 0.000 0.405 736 P HA -0.138 nan 4.420 nan 0.000 0.216 736 P C 2.186 179.490 177.300 0.006 0.000 1.150 736 P CA 1.289 64.407 63.100 0.030 0.000 0.837 736 P CB -0.109 31.633 31.700 0.071 0.000 0.786 737 C N -1.364 117.891 119.300 -0.075 0.000 2.413 737 C HA -0.195 4.263 4.460 -0.002 0.000 0.278 737 C C 2.460 177.294 174.990 -0.261 0.000 1.224 737 C CA 0.956 59.850 59.018 -0.205 0.000 1.732 737 C CB -1.950 25.408 27.740 -0.637 0.000 2.050 737 C HN 0.176 nan 8.230 nan 0.000 0.463 738 Y N 0.966 121.223 120.300 -0.070 0.000 2.421 738 Y HA -0.092 4.456 4.550 -0.002 0.000 0.292 738 Y C 2.795 178.654 175.900 -0.068 0.000 1.136 738 Y CA 1.616 59.670 58.100 -0.076 0.000 1.255 738 Y CB -0.522 37.890 38.460 -0.079 0.000 0.991 738 Y HN 0.373 nan 8.280 nan 0.000 0.552 739 T N -1.088 113.504 114.554 0.064 0.000 2.701 739 T HA -0.153 4.196 4.350 -0.002 0.000 0.263 739 T C 1.931 176.603 174.700 -0.047 0.000 1.040 739 T CA 1.949 64.060 62.100 0.018 0.000 1.147 739 T CB -0.484 68.397 68.868 0.022 0.000 0.865 739 T HN 0.311 nan 8.240 nan 0.000 0.426 740 T N 2.381 116.897 114.554 -0.062 0.000 2.821 740 T HA 0.000 4.349 4.350 -0.002 0.000 0.267 740 T C 1.910 176.525 174.700 -0.141 0.000 1.046 740 T CA 0.711 62.738 62.100 -0.122 0.000 1.139 740 T CB -0.426 68.392 68.868 -0.083 0.000 0.871 740 T HN 0.094 nan 8.240 nan 0.000 0.454 741 L N 1.155 122.330 121.223 -0.079 0.000 2.046 741 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 741 L C 2.474 179.310 176.870 -0.057 0.000 1.077 741 L CA 1.829 56.639 54.840 -0.051 0.000 0.747 741 L CB -1.124 40.928 42.059 -0.011 0.000 0.896 741 L HN 0.160 nan 8.230 nan 0.000 0.432 742 T N -0.822 113.701 114.554 -0.052 0.000 2.788 742 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 742 T C 1.810 176.447 174.700 -0.105 0.000 1.044 742 T CA 1.603 63.668 62.100 -0.059 0.000 1.139 742 T CB -0.157 68.687 68.868 -0.040 0.000 0.867 742 T HN 0.488 nan 8.240 nan 0.000 0.454 743 Q N 0.138 119.812 119.800 -0.210 0.000 2.084 743 Q HA 0.012 4.351 4.340 -0.002 0.000 0.202 743 Q C 2.262 178.027 176.000 -0.391 0.000 0.978 743 Q CA 1.225 56.784 55.803 -0.407 0.000 0.844 743 Q CB -0.255 27.972 28.738 -0.851 0.000 0.898 743 Q HN 0.521 nan 8.270 nan 0.000 0.426 744 I N -0.068 120.319 120.570 -0.305 0.000 2.333 744 I HA -0.114 4.055 4.170 -0.002 0.000 0.246 744 I C 0.602 176.707 176.117 -0.020 0.000 1.106 744 I CA 0.726 61.950 61.300 -0.127 0.000 1.411 744 I CB 0.346 38.299 38.000 -0.079 0.000 1.082 744 I HN 0.063 nan 8.210 nan 0.000 0.420 745 L N 1.230 122.447 121.223 -0.010 0.000 2.445 745 L HA 0.284 4.623 4.340 -0.002 0.000 0.252 745 L C -1.908 174.976 176.870 0.024 0.000 1.105 745 L CA -1.421 53.443 54.840 0.041 0.000 0.943 745 L CB 0.923 43.039 42.059 0.096 0.000 1.277 745 L HN -0.174 nan 8.230 nan 0.000 0.465 746 P HA -0.140 nan 4.420 nan 0.000 0.217 746 P C -1.350 175.967 177.300 0.029 0.000 1.151 746 P CA 1.335 64.446 63.100 0.018 0.000 0.849 746 P CB -0.531 31.187 31.700 0.031 0.000 0.787 747 P HA -0.111 nan 4.420 nan 0.000 0.225 747 P C 1.129 178.482 177.300 0.089 0.000 1.148 747 P CA 1.605 64.768 63.100 0.105 0.000 0.779 747 P CB -0.840 30.947 31.700 0.145 0.000 0.780 748 T N -3.945 110.600 114.554 -0.017 0.000 3.194 748 T HA 0.014 4.363 4.350 -0.002 0.000 0.251 748 T C 1.589 176.081 174.700 -0.347 0.000 1.132 748 T CA 0.228 62.156 62.100 -0.287 0.000 1.028 748 T CB -0.529 68.241 68.868 -0.163 0.000 0.976 748 T HN 0.040 nan 8.240 nan 0.000 0.535 749 E N 2.865 122.967 120.200 -0.163 0.000 2.136 749 E HA -0.150 4.199 4.350 -0.002 0.000 0.202 749 E C -0.764 175.738 176.600 -0.163 0.000 1.019 749 E CA 2.002 58.333 56.400 -0.116 0.000 0.819 749 E CB -1.348 28.328 29.700 -0.041 0.000 0.739 749 E HN 0.415 nan 8.360 nan 0.000 0.458 750 P HA -0.160 nan 4.420 nan 0.000 0.217 750 P C 1.157 178.313 177.300 -0.240 0.000 1.148 750 P CA 1.320 64.328 63.100 -0.154 0.000 0.828 750 P CB -0.077 31.607 31.700 -0.028 0.000 0.783 751 L N -1.739 119.210 121.223 -0.457 0.000 2.046 751 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 751 L C 2.336 178.920 176.870 -0.476 0.000 1.077 751 L CA 1.015 55.549 54.840 -0.510 0.000 0.747 751 L CB -1.015 40.678 42.059 -0.609 0.000 0.896 751 L HN 0.031 nan 8.230 nan 0.000 0.432 752 L N 0.252 121.317 121.223 -0.264 0.000 2.056 752 L HA -0.200 4.139 4.340 -0.002 0.000 0.207 752 L C 2.538 179.368 176.870 -0.067 0.000 1.078 752 L CA 1.793 56.572 54.840 -0.101 0.000 0.749 752 L CB -0.638 41.418 42.059 -0.005 0.000 0.901 752 L HN 0.119 nan 8.230 nan 0.000 0.433 753 K N -0.622 119.737 120.400 -0.068 0.000 2.057 753 K HA -0.169 4.149 4.320 -0.002 0.000 0.207 753 K C 1.962 178.554 176.600 -0.013 0.000 1.049 753 K CA 1.379 57.651 56.287 -0.026 0.000 0.931 753 K CB -0.216 32.272 32.500 -0.020 0.000 0.714 753 K HN 0.473 nan 8.250 nan 0.000 0.440 754 A N 0.794 123.590 122.820 -0.040 0.000 1.898 754 A HA -0.189 4.130 4.320 -0.002 0.000 0.216 754 A C 2.454 180.067 177.584 0.048 0.000 1.181 754 A CA 1.588 53.627 52.037 0.003 0.000 0.620 754 A CB -1.218 17.779 19.000 -0.006 0.000 0.819 754 A HN 0.647 nan 8.150 nan 0.000 0.442 755 C N -0.265 119.025 119.300 -0.015 0.000 2.429 755 C HA -0.092 4.366 4.460 -0.002 0.000 0.277 755 C C 2.851 177.996 174.990 0.257 0.000 1.262 755 C CA 1.407 60.498 59.018 0.122 0.000 1.733 755 C CB -1.368 26.381 27.740 0.014 0.000 2.010 755 C HN 0.637 nan 8.230 nan 0.000 0.483 756 R N 0.391 120.977 120.500 0.143 0.000 2.081 756 R HA -0.103 4.236 4.340 -0.002 0.000 0.235 756 R C 1.849 178.203 176.300 0.091 0.000 1.131 756 R CA 1.946 58.123 56.100 0.128 0.000 0.960 756 R CB -0.402 29.941 30.300 0.071 0.000 0.856 756 R HN 0.592 nan 8.270 nan 0.000 0.436 757 D N 0.154 120.593 120.400 0.065 0.000 2.144 757 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 757 D C 1.428 177.723 176.300 -0.008 0.000 0.984 757 D CA 0.993 55.001 54.000 0.013 0.000 0.834 757 D CB -0.267 40.541 40.800 0.014 0.000 0.955 757 D HN 0.166 nan 8.370 nan 0.000 0.465 758 N N 0.516 119.287 118.700 0.119 0.000 2.270 758 N HA -0.087 4.652 4.740 -0.002 0.000 0.181 758 N C 1.902 177.390 175.510 -0.037 0.000 1.016 758 N CA 0.126 53.255 53.050 0.133 0.000 0.870 758 N CB -0.160 38.619 38.487 0.487 0.000 0.979 758 N HN 0.170 nan 8.380 nan 0.000 0.431 759 L N 0.944 122.191 121.223 0.040 0.000 2.017 759 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 759 L C 2.325 179.146 176.870 -0.082 0.000 1.073 759 L CA 1.647 56.438 54.840 -0.082 0.000 0.745 759 L CB -1.197 40.927 42.059 0.108 0.000 0.894 759 L HN 0.007 nan 8.230 nan 0.000 0.432 760 S N -1.355 114.290 115.700 -0.093 0.000 2.383 760 S HA -0.212 4.256 4.470 -0.002 0.000 0.229 760 S C 1.952 176.386 174.600 -0.277 0.000 1.030 760 S CA 1.281 59.398 58.200 -0.138 0.000 1.002 760 S CB -0.262 62.867 63.200 -0.118 0.000 0.829 760 S HN 0.622 nan 8.310 nan 0.000 0.467 761 Q N -0.449 119.050 119.800 -0.500 0.000 2.119 761 Q HA -0.052 4.286 4.340 -0.002 0.000 0.201 761 Q C 1.816 177.327 176.000 -0.815 0.000 0.972 761 Q CA 1.191 56.406 55.803 -0.980 0.000 0.847 761 Q CB -0.510 27.020 28.738 -2.013 0.000 0.903 761 Q HN 0.769 nan 8.270 nan 0.000 0.433 762 W N 1.534 122.553 121.300 -0.467 0.000 2.402 762 W HA -0.108 4.552 4.660 -0.001 0.000 0.286 762 W C 2.059 178.477 176.519 -0.169 0.000 1.221 762 W CA 0.565 57.772 57.345 -0.230 0.000 1.257 762 W CB 0.154 29.485 29.460 -0.215 0.000 1.120 762 W HN 0.258 nan 8.180 nan 0.000 0.551 763 E N 0.341 120.560 120.200 0.032 0.000 2.152 763 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 763 E C 1.958 178.538 176.600 -0.034 0.000 0.983 763 E CA 0.959 57.363 56.400 0.007 0.000 0.818 763 E CB -0.244 29.444 29.700 -0.021 0.000 0.758 763 E HN 0.246 nan 8.360 nan 0.000 0.467 764 K N 1.139 121.470 120.400 -0.115 0.000 2.057 764 K HA -0.119 4.199 4.320 -0.002 0.000 0.206 764 K C 2.076 178.627 176.600 -0.081 0.000 1.050 764 K CA 0.888 57.097 56.287 -0.130 0.000 0.935 764 K CB 0.100 32.461 32.500 -0.231 0.000 0.715 764 K HN -0.053 nan 8.250 nan 0.000 0.439 765 V N 1.773 121.649 119.914 -0.064 0.000 2.295 765 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 765 V C 2.270 178.404 176.094 0.068 0.000 1.049 765 V CA 1.800 64.122 62.300 0.037 0.000 1.024 765 V CB -0.334 31.597 31.823 0.180 0.000 0.648 765 V HN 0.335 nan 8.190 nan 0.000 0.447 766 I N -0.488 120.132 120.570 0.083 0.000 2.361 766 I HA -0.212 3.957 4.170 -0.002 0.000 0.251 766 I C 2.534 178.667 176.117 0.028 0.000 1.133 766 I CA 1.384 62.722 61.300 0.063 0.000 1.413 766 I CB -0.394 37.643 38.000 0.061 0.000 1.073 766 I HN 0.220 nan 8.210 nan 0.000 0.424 767 R N 0.887 121.392 120.500 0.009 0.000 2.307 767 R HA 0.061 4.400 4.340 -0.002 0.000 0.199 767 R C 1.109 177.406 176.300 -0.005 0.000 1.000 767 R CA 0.718 56.816 56.100 -0.004 0.000 1.023 767 R CB -0.017 30.272 30.300 -0.018 0.000 0.908 767 R HN 0.500 nan 8.270 nan 0.000 0.473 768 G N 1.732 110.532 108.800 -0.000 0.000 2.203 768 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.231 768 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.231 768 G C -0.119 174.773 174.900 -0.015 0.000 1.058 768 G CA -0.168 44.930 45.100 -0.003 0.000 0.781 768 G HN 0.441 nan 8.290 nan 0.000 0.496 769 E N -0.307 119.878 120.200 -0.025 0.000 3.157 769 E HA 0.188 4.537 4.350 -0.002 0.000 0.203 769 E C 0.645 177.218 176.600 -0.044 0.000 0.982 769 E CA -0.348 56.029 56.400 -0.038 0.000 1.217 769 E CB 0.858 30.526 29.700 -0.053 0.000 1.123 769 E HN 0.711 nan 8.360 nan 0.000 0.457 770 E N 0.731 120.918 120.200 -0.023 0.000 2.421 770 E HA 0.212 4.560 4.350 -0.002 0.000 0.253 770 E C -0.134 176.458 176.600 -0.014 0.000 1.277 770 E CA 0.477 56.874 56.400 -0.004 0.000 0.968 770 E CB 0.799 30.514 29.700 0.024 0.000 1.040 770 E HN -0.026 nan 8.360 nan 0.000 0.512 771 T N -0.215 114.337 114.554 -0.003 0.000 2.649 771 T HA 0.461 4.810 4.350 -0.002 0.000 0.305 771 T C -1.250 173.380 174.700 -0.116 0.000 1.409 771 T CA -0.290 61.781 62.100 -0.047 0.000 1.021 771 T CB 0.245 69.108 68.868 -0.008 0.000 1.726 771 T HN 0.786 nan 8.240 nan 0.000 0.475 772 A N 1.503 124.194 122.820 -0.216 0.000 1.690 772 A HA 0.060 4.379 4.320 -0.002 0.000 0.343 772 A C 0.281 177.556 177.584 -0.515 0.000 0.798 772 A CA 0.873 52.597 52.037 -0.521 0.000 1.556 772 A CB -1.338 17.599 19.000 -0.105 0.000 0.630 772 A HN 0.697 nan 8.150 nan 0.000 0.184 773 T N 4.963 119.055 114.554 -0.770 0.000 3.042 773 T HA 0.461 4.810 4.350 -0.002 0.000 0.356 773 T C -0.623 173.757 174.700 -0.535 0.000 1.233 773 T CA -0.130 61.694 62.100 -0.461 0.000 1.038 773 T CB 0.027 68.717 68.868 -0.296 0.000 1.089 773 T HN 0.584 nan 8.240 nan 0.000 0.531 774 W N 3.752 125.039 121.300 -0.022 0.000 2.619 774 W HA 0.615 5.274 4.660 -0.002 0.000 0.327 774 W C -0.816 175.687 176.519 -0.027 0.000 1.027 774 W CA -1.353 55.979 57.345 -0.022 0.000 1.233 774 W CB 0.993 30.436 29.460 -0.028 0.000 1.370 774 W HN 0.391 nan 8.180 nan 0.000 0.453 775 I N 2.913 123.595 120.570 0.186 0.000 2.534 775 I HA 0.164 4.333 4.170 -0.002 0.000 0.288 775 I C 0.633 176.804 176.117 0.090 0.000 1.077 775 I CA -0.621 60.743 61.300 0.106 0.000 1.051 775 I CB 2.022 40.066 38.000 0.073 0.000 1.234 775 I HN 0.190 nan 8.210 nan 0.000 0.425 776 S N 0.000 115.738 115.700 0.063 0.000 2.498 776 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 776 S CA 0.000 58.226 58.200 0.044 0.000 1.107 776 S CB 0.000 63.213 63.200 0.022 0.000 0.593 776 S HN 0.000 nan 8.310 nan 0.000 0.517