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 3la6_1_J DATA FIRST_RESID 450 DATA SEQUENCE NRGIESPQVL EEHGISVYAS IPLSEWQKAR DSVXXXXXXX XXKQSQLLAV DATA SEQUENCE GNPTDLAIEA IRSLRTSLHF AMMQAQNNVL MMTGVSPSIG MTFVCANLAA DATA SEQUENCE VISQTNKRVL LIDCDMRKGY THELLGTNNV NGLSEILIGQ GDITTAAKPT DATA SEQUENCE SIAKFDLIPR GQVPPNPSEL LMSERFAELV NWASKNYDLV LIDTPPILAV DATA SEQUENCE TDAAIVGRHV GTTLMVARYA VNTLKEVETS LSRFEQNGIP VKGVILNSIF DATA SEQUENCE RRASAYQDYG YYEYEYKS 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 450 N HA 0.000 nan 4.740 nan 0.000 0.220 450 N C 0.000 175.490 175.510 -0.033 0.000 1.280 450 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 450 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 451 R N 1.125 121.600 120.500 -0.041 0.000 2.750 451 R HA 0.567 4.907 4.340 0.000 0.000 0.281 451 R C -0.275 175.987 176.300 -0.062 0.000 0.972 451 R CA -0.483 55.593 56.100 -0.041 0.000 0.912 451 R CB 1.493 31.773 30.300 -0.032 0.000 1.187 451 R HN 0.206 nan 8.270 nan 0.000 0.464 452 G N 2.522 111.279 108.800 -0.072 0.000 2.150 452 G HA2 0.002 3.962 3.960 0.000 0.000 0.250 452 G HA3 0.002 3.962 3.960 0.000 0.000 0.250 452 G C 0.476 175.274 174.900 -0.170 0.000 1.179 452 G CA -0.192 44.840 45.100 -0.114 0.000 0.934 452 G HN 0.502 nan 8.290 nan 0.000 0.453 453 I N 1.997 122.467 120.570 -0.166 0.000 2.845 453 I HA -0.086 4.084 4.170 0.000 0.000 0.290 453 I C 1.245 177.177 176.117 -0.308 0.000 1.202 453 I CA 0.695 61.902 61.300 -0.155 0.000 1.406 453 I CB 0.533 38.489 38.000 -0.073 0.000 1.383 453 I HN 0.655 nan 8.210 nan 0.000 0.549 454 E N 2.778 122.871 120.200 -0.177 0.000 2.481 454 E HA 0.141 4.491 4.350 0.000 0.000 0.198 454 E C 0.021 176.737 176.600 0.194 0.000 1.027 454 E CA 0.005 56.310 56.400 -0.159 0.000 0.900 454 E CB 0.593 30.305 29.700 0.020 0.000 0.993 454 E HN 0.542 nan 8.360 nan 0.000 0.482 455 S N -0.839 114.960 115.700 0.166 0.000 2.533 455 S HA 0.252 4.722 4.470 0.000 0.000 0.271 455 S C -2.434 172.244 174.600 0.130 0.000 1.143 455 S CA -1.409 56.901 58.200 0.185 0.000 0.891 455 S CB 1.070 64.368 63.200 0.165 0.000 1.105 455 S HN -0.232 nan 8.310 nan 0.000 0.468 456 P HA -0.080 nan 4.420 nan 0.000 0.220 456 P C 1.165 178.519 177.300 0.091 0.000 1.148 456 P CA 0.817 63.974 63.100 0.094 0.000 0.803 456 P CB 0.160 31.911 31.700 0.086 0.000 0.782 457 Q N -0.403 119.454 119.800 0.096 0.000 2.124 457 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 457 Q C 2.158 178.222 176.000 0.106 0.000 0.977 457 Q CA 1.179 57.037 55.803 0.093 0.000 0.850 457 Q CB -1.732 27.059 28.738 0.089 0.000 0.901 457 Q HN 0.176 nan 8.270 nan 0.000 0.429 458 V N 2.423 122.399 119.914 0.104 0.000 2.250 458 V HA -0.293 3.827 4.120 0.000 0.000 0.250 458 V C 2.470 178.655 176.094 0.152 0.000 1.060 458 V CA 2.391 64.757 62.300 0.110 0.000 1.030 458 V CB -0.994 30.857 31.823 0.047 0.000 0.643 458 V HN 0.416 nan 8.190 nan 0.000 0.445 459 L N -2.492 118.791 121.223 0.100 0.000 2.375 459 L HA 0.152 4.492 4.340 0.000 0.000 0.215 459 L C 2.304 179.258 176.870 0.141 0.000 1.108 459 L CA 1.116 56.021 54.840 0.107 0.000 0.830 459 L CB -0.833 41.262 42.059 0.060 0.000 0.959 459 L HN 0.124 nan 8.230 nan 0.000 0.457 460 E N 1.548 121.817 120.200 0.116 0.000 2.077 460 E HA -0.219 4.131 4.350 0.000 0.000 0.193 460 E C 2.004 178.657 176.600 0.089 0.000 0.989 460 E CA 1.609 58.064 56.400 0.091 0.000 0.800 460 E CB -0.048 29.695 29.700 0.071 0.000 0.746 460 E HN 0.696 nan 8.360 nan 0.000 0.452 461 E N -0.340 119.924 120.200 0.108 0.000 2.268 461 E HA -0.148 4.202 4.350 0.000 0.000 0.195 461 E C 1.168 177.745 176.600 -0.039 0.000 0.995 461 E CA 0.652 57.078 56.400 0.044 0.000 0.836 461 E CB -0.100 29.626 29.700 0.044 0.000 0.763 461 E HN 0.339 nan 8.360 nan 0.000 0.491 462 H N -1.030 118.058 119.070 0.029 0.000 2.524 462 H HA 0.217 4.773 4.556 0.000 0.000 0.280 462 H C 0.831 176.179 175.328 0.032 0.000 1.018 462 H CA 0.521 56.586 56.048 0.028 0.000 1.165 462 H CB 0.711 30.490 29.762 0.028 0.000 1.411 462 H HN 0.234 nan 8.280 nan 0.000 0.569 463 G N 0.906 109.765 108.800 0.098 0.000 2.160 463 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 463 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 463 G C -0.082 174.872 174.900 0.090 0.000 1.022 463 G CA 0.128 45.273 45.100 0.075 0.000 0.741 463 G HN 0.375 nan 8.290 nan 0.000 0.508 464 I N 2.039 122.672 120.570 0.106 0.000 2.390 464 I HA 0.356 4.526 4.170 0.000 0.000 0.283 464 I C 0.721 176.900 176.117 0.103 0.000 1.016 464 I CA -0.594 60.768 61.300 0.102 0.000 1.151 464 I CB 1.730 39.790 38.000 0.099 0.000 1.293 464 I HN 0.259 nan 8.210 nan 0.000 0.458 465 S N 5.508 121.278 115.700 0.117 0.000 2.481 465 S HA 0.362 4.832 4.470 0.000 0.000 0.276 465 S C -0.092 174.598 174.600 0.150 0.000 1.247 465 S CA -0.816 57.453 58.200 0.115 0.000 1.053 465 S CB 0.975 64.250 63.200 0.124 0.000 0.925 465 S HN 0.313 nan 8.310 nan 0.000 0.491 466 V N 5.063 125.031 119.914 0.089 0.000 2.372 466 V HA 0.109 4.229 4.120 0.000 0.000 0.261 466 V C 0.412 176.549 176.094 0.072 0.000 1.055 466 V CA -0.262 62.100 62.300 0.103 0.000 0.930 466 V CB -0.763 31.107 31.823 0.079 0.000 1.031 466 V HN 0.974 nan 8.190 nan 0.000 0.479 467 Y N 3.383 123.712 120.300 0.047 0.000 2.395 467 Y HA 0.333 4.883 4.550 0.000 0.000 0.293 467 Y C 1.219 177.149 175.900 0.050 0.000 1.123 467 Y CA 1.086 59.215 58.100 0.048 0.000 1.227 467 Y CB 0.496 38.980 38.460 0.039 0.000 1.012 467 Y HN 0.712 nan 8.280 nan 0.000 0.552 468 A N -1.399 121.519 122.820 0.163 0.000 2.605 468 A HA 0.640 4.960 4.320 0.000 0.000 0.294 468 A C -0.967 176.671 177.584 0.090 0.000 1.062 468 A CA -0.675 51.431 52.037 0.115 0.000 0.682 468 A CB 0.770 19.843 19.000 0.122 0.000 1.278 468 A HN -0.139 nan 8.150 nan 0.000 0.410 469 S N 1.250 116.996 115.700 0.076 0.000 2.542 469 S HA 0.432 4.902 4.470 0.000 0.000 0.245 469 S C -0.580 174.020 174.600 -0.000 0.000 1.325 469 S CA -0.163 58.054 58.200 0.028 0.000 1.176 469 S CB -0.040 63.194 63.200 0.057 0.000 1.045 469 S HN 0.499 nan 8.310 nan 0.000 0.481 470 I N 4.495 125.059 120.570 -0.010 0.000 2.379 470 I HA 0.253 4.423 4.170 0.000 0.000 0.290 470 I C -2.175 173.880 176.117 -0.105 0.000 1.063 470 I CA -2.005 59.304 61.300 0.014 0.000 1.351 470 I CB 0.632 38.703 38.000 0.118 0.000 1.410 470 I HN 0.266 nan 8.210 nan 0.000 0.505 471 P HA 0.093 nan 4.420 nan 0.000 0.273 471 P C -0.563 176.687 177.300 -0.084 0.000 1.250 471 P CA -0.566 62.409 63.100 -0.208 0.000 0.793 471 P CB 0.638 32.316 31.700 -0.036 0.000 1.011 472 L N 0.792 121.969 121.223 -0.077 0.000 2.313 472 L HA 0.221 4.561 4.340 0.000 0.000 0.282 472 L C 0.382 177.268 176.870 0.026 0.000 1.092 472 L CA -0.088 54.736 54.840 -0.025 0.000 0.831 472 L CB 0.285 42.359 42.059 0.024 0.000 1.159 472 L HN 0.283 nan 8.230 nan 0.000 0.442 473 S N 3.030 118.755 115.700 0.043 0.000 2.439 473 S HA 0.098 4.568 4.470 0.000 0.000 0.282 473 S C 0.834 175.514 174.600 0.134 0.000 1.170 473 S CA -0.525 57.754 58.200 0.132 0.000 1.054 473 S CB 1.126 64.463 63.200 0.230 0.000 0.956 473 S HN 0.816 nan 8.310 nan 0.000 0.490 474 E N 3.898 124.183 120.200 0.141 0.000 2.208 474 E HA 0.002 4.352 4.350 0.000 0.000 0.193 474 E C 1.216 177.913 176.600 0.161 0.000 0.988 474 E CA 0.996 57.464 56.400 0.113 0.000 0.828 474 E CB -0.102 29.650 29.700 0.087 0.000 0.763 474 E HN 0.933 nan 8.360 nan 0.000 0.478 475 W N 0.706 122.028 121.300 0.037 0.000 2.379 475 W HA -0.214 4.446 4.660 0.000 0.000 0.307 475 W C 2.297 178.847 176.519 0.051 0.000 1.200 475 W CA 1.765 59.137 57.345 0.045 0.000 1.297 475 W CB -0.154 29.342 29.460 0.060 0.000 1.140 475 W HN 0.093 nan 8.180 nan 0.000 0.507 476 Q N 0.996 121.115 119.800 0.530 0.000 2.046 476 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 476 Q C 2.181 178.243 176.000 0.103 0.000 0.975 476 Q CA 2.174 58.208 55.803 0.386 0.000 0.836 476 Q CB -0.430 28.555 28.738 0.412 0.000 0.896 476 Q HN 0.152 nan 8.270 nan 0.000 0.428 477 K N -0.318 120.117 120.400 0.059 0.000 2.001 477 K HA -0.228 4.092 4.320 0.000 0.000 0.214 477 K C 2.008 178.580 176.600 -0.047 0.000 1.050 477 K CA 1.414 57.698 56.287 -0.006 0.000 0.934 477 K CB -0.457 32.037 32.500 -0.009 0.000 0.718 477 K HN 0.320 nan 8.250 nan 0.000 0.443 478 A N 1.494 124.269 122.820 -0.075 0.000 1.841 478 A HA -0.183 4.137 4.320 0.000 0.000 0.216 478 A C 1.879 179.342 177.584 -0.202 0.000 1.199 478 A CA 1.619 53.574 52.037 -0.137 0.000 0.621 478 A CB -0.512 18.389 19.000 -0.164 0.000 0.835 478 A HN 0.238 nan 8.150 nan 0.000 0.445 479 R N 0.280 120.569 120.500 -0.351 0.000 2.386 479 R HA 0.068 4.408 4.340 0.000 0.000 0.216 479 R C -0.092 176.087 176.300 -0.202 0.000 1.119 479 R CA 1.070 56.922 56.100 -0.413 0.000 1.158 479 R CB -0.183 29.565 30.300 -0.920 0.000 1.057 479 R HN 0.834 nan 8.270 nan 0.000 0.489 480 D N -4.018 116.313 120.400 -0.114 0.000 2.475 480 D HA 0.029 4.669 4.640 0.000 0.000 0.306 480 D C -0.240 176.031 176.300 -0.049 0.000 1.304 480 D CA -0.305 53.666 54.000 -0.049 0.000 0.862 480 D CB -0.151 40.655 40.800 0.010 0.000 1.306 480 D HN -0.103 nan 8.370 nan 0.000 0.494 481 S N 0.277 115.937 115.700 -0.066 0.000 2.585 481 S HA 0.711 5.181 4.470 0.000 0.000 0.277 481 S C 0.300 174.865 174.600 -0.057 0.000 1.241 481 S CA -0.002 58.163 58.200 -0.057 0.000 1.041 481 S CB 0.510 63.674 63.200 -0.060 0.000 0.987 481 S HN 0.430 nan 8.310 nan 0.000 0.512 493 Q N 0.232 120.127 119.800 0.158 0.000 2.210 493 Q HA 0.310 4.650 4.340 0.000 0.000 0.252 493 Q C 0.521 176.619 176.000 0.162 0.000 0.811 493 Q CA 0.272 56.193 55.803 0.197 0.000 0.953 493 Q CB 1.169 30.088 28.738 0.302 0.000 1.136 493 Q HN 0.562 nan 8.270 nan 0.000 0.491 494 S N -0.574 115.213 115.700 0.145 0.000 2.557 494 S HA -0.206 4.264 4.470 0.000 0.000 0.240 494 S C 0.404 175.078 174.600 0.124 0.000 1.210 494 S CA 2.113 60.374 58.200 0.102 0.000 2.526 494 S CB -0.779 62.449 63.200 0.047 0.000 1.373 494 S HN 0.606 nan 8.310 nan 0.000 0.497 495 Q N 0.235 120.135 119.800 0.166 0.000 2.240 495 Q HA 0.485 4.825 4.340 0.000 0.000 0.260 495 Q C 0.925 177.075 176.000 0.249 0.000 1.018 495 Q CA -0.572 55.365 55.803 0.222 0.000 0.898 495 Q CB 1.097 30.024 28.738 0.316 0.000 1.301 495 Q HN 0.470 nan 8.270 nan 0.000 0.469 496 L N 1.286 122.624 121.223 0.191 0.000 2.127 496 L HA -0.067 4.273 4.340 0.000 0.000 0.203 496 L C 1.552 178.458 176.870 0.060 0.000 1.080 496 L CA 1.491 56.395 54.840 0.106 0.000 0.768 496 L CB -0.218 41.871 42.059 0.049 0.000 0.924 496 L HN 0.818 nan 8.230 nan 0.000 0.444 497 L N -1.701 119.522 121.223 0.001 0.000 2.462 497 L HA -0.335 4.005 4.340 0.000 0.000 0.444 497 L C 1.753 178.457 176.870 -0.277 0.000 0.704 497 L CA 1.605 56.279 54.840 -0.277 0.000 3.285 497 L CB -1.580 40.439 42.059 -0.065 0.000 0.573 497 L HN 0.167 nan 8.230 nan 0.000 0.787 498 A N -0.708 122.015 122.820 -0.162 0.000 2.070 498 A HA 0.081 4.401 4.320 0.000 0.000 0.220 498 A C 1.996 179.517 177.584 -0.105 0.000 1.159 498 A CA 3.232 55.192 52.037 -0.130 0.000 0.656 498 A CB -0.658 18.290 19.000 -0.088 0.000 0.800 498 A HN 1.270 nan 8.150 nan 0.000 0.453 499 V N -3.535 116.325 119.914 -0.089 0.000 2.690 499 V HA 0.280 4.400 4.120 0.000 0.000 0.240 499 V C 2.291 178.336 176.094 -0.081 0.000 1.078 499 V CA 1.211 63.480 62.300 -0.051 0.000 1.102 499 V CB -1.316 30.509 31.823 0.002 0.000 0.800 499 V HN 0.293 nan 8.190 nan 0.000 0.479 500 G N 1.083 109.813 108.800 -0.117 0.000 2.459 500 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 500 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 500 G C 0.817 175.473 174.900 -0.407 0.000 1.183 500 G CA 1.361 46.390 45.100 -0.119 0.000 0.776 500 G HN 0.638 nan 8.290 nan 0.000 0.552 501 N N -0.365 117.851 118.700 -0.806 0.000 2.707 501 N HA 0.345 5.085 4.740 0.000 0.000 0.249 501 N C -2.266 172.996 175.510 -0.413 0.000 1.299 501 N CA -1.744 50.876 53.050 -0.716 0.000 0.769 501 N CB 1.786 39.439 38.487 -1.390 0.000 1.236 501 N HN -0.138 nan 8.380 nan 0.000 0.524 502 P HA -0.019 nan 4.420 nan 0.000 0.226 502 P C 1.011 178.251 177.300 -0.101 0.000 1.153 502 P CA 0.992 64.005 63.100 -0.145 0.000 0.777 502 P CB 0.161 31.806 31.700 -0.092 0.000 0.794 503 T N -5.021 109.477 114.554 -0.094 0.000 3.055 503 T HA -0.044 4.306 4.350 0.000 0.000 0.265 503 T C 0.862 175.543 174.700 -0.033 0.000 1.111 503 T CA -0.064 62.010 62.100 -0.043 0.000 1.118 503 T CB -0.874 67.980 68.868 -0.022 0.000 0.909 503 T HN 0.023 nan 8.240 nan 0.000 0.501 504 D N 1.190 121.545 120.400 -0.075 0.000 2.629 504 D HA -0.036 4.604 4.640 0.000 0.000 0.228 504 D C 1.267 177.577 176.300 0.016 0.000 1.127 504 D CA 0.119 54.097 54.000 -0.037 0.000 0.855 504 D CB 0.632 41.381 40.800 -0.086 0.000 1.180 504 D HN 0.231 nan 8.370 nan 0.000 0.484 505 L N 3.575 124.830 121.223 0.054 0.000 2.127 505 L HA -0.235 4.105 4.340 0.000 0.000 0.211 505 L C 2.550 179.473 176.870 0.088 0.000 1.089 505 L CA 1.325 56.212 54.840 0.079 0.000 0.757 505 L CB -0.351 41.769 42.059 0.102 0.000 0.899 505 L HN 0.487 nan 8.230 nan 0.000 0.434 506 A N 0.287 123.167 122.820 0.100 0.000 1.902 506 A HA -0.176 4.144 4.320 0.000 0.000 0.217 506 A C 2.125 179.761 177.584 0.087 0.000 1.181 506 A CA 1.382 53.502 52.037 0.138 0.000 0.623 506 A CB -0.412 18.738 19.000 0.250 0.000 0.818 506 A HN 0.273 nan 8.150 nan 0.000 0.443 507 I N 0.044 120.633 120.570 0.032 0.000 2.315 507 I HA -0.129 4.041 4.170 0.000 0.000 0.248 507 I C 2.264 178.380 176.117 -0.002 0.000 1.117 507 I CA 1.071 62.358 61.300 -0.021 0.000 1.404 507 I CB -1.471 36.488 38.000 -0.068 0.000 1.071 507 I HN 0.320 nan 8.210 nan 0.000 0.419 508 E N 1.064 121.276 120.200 0.020 0.000 2.110 508 E HA -0.123 4.227 4.350 0.000 0.000 0.193 508 E C 2.317 178.941 176.600 0.040 0.000 0.988 508 E CA 1.354 57.771 56.400 0.030 0.000 0.804 508 E CB -0.074 29.653 29.700 0.045 0.000 0.745 508 E HN 0.451 nan 8.360 nan 0.000 0.458 509 A N 0.817 123.672 122.820 0.058 0.000 1.930 509 A HA -0.097 4.223 4.320 0.000 0.000 0.217 509 A C 2.271 179.889 177.584 0.056 0.000 1.175 509 A CA 0.844 52.923 52.037 0.071 0.000 0.627 509 A CB -0.488 18.568 19.000 0.093 0.000 0.815 509 A HN 0.168 nan 8.150 nan 0.000 0.443 510 I N -1.051 119.540 120.570 0.036 0.000 2.439 510 I HA -0.189 3.981 4.170 0.000 0.000 0.251 510 I C 2.663 178.783 176.117 0.004 0.000 1.139 510 I CA 0.876 62.182 61.300 0.011 0.000 1.438 510 I CB -0.227 37.752 38.000 -0.036 0.000 1.085 510 I HN 0.251 nan 8.210 nan 0.000 0.427 511 R N -0.214 120.288 120.500 0.003 0.000 2.092 511 R HA -0.113 4.227 4.340 0.000 0.000 0.231 511 R C 2.520 178.830 176.300 0.016 0.000 1.119 511 R CA 1.343 57.443 56.100 0.000 0.000 0.970 511 R CB -0.307 29.990 30.300 -0.004 0.000 0.864 511 R HN 0.189 nan 8.270 nan 0.000 0.440 512 S N 0.791 116.508 115.700 0.030 0.000 2.383 512 S HA -0.085 4.385 4.470 0.000 0.000 0.227 512 S C 1.770 176.410 174.600 0.067 0.000 1.026 512 S CA 0.750 58.974 58.200 0.040 0.000 0.981 512 S CB -0.099 63.127 63.200 0.044 0.000 0.818 512 S HN 0.169 nan 8.310 nan 0.000 0.472 513 L N 2.346 123.614 121.223 0.074 0.000 2.046 513 L HA 0.015 4.355 4.340 0.000 0.000 0.208 513 L C 2.337 179.262 176.870 0.092 0.000 1.077 513 L CA 1.866 56.768 54.840 0.103 0.000 0.747 513 L CB -0.714 41.393 42.059 0.080 0.000 0.896 513 L HN 0.233 nan 8.230 nan 0.000 0.432 514 R N -1.213 119.318 120.500 0.052 0.000 2.091 514 R HA -0.166 4.174 4.340 0.000 0.000 0.238 514 R C 1.936 178.287 176.300 0.085 0.000 1.136 514 R CA 2.075 58.202 56.100 0.044 0.000 0.959 514 R CB -0.461 29.844 30.300 0.008 0.000 0.856 514 R HN 0.442 nan 8.270 nan 0.000 0.437 515 T N 0.125 114.724 114.554 0.076 0.000 2.777 515 T HA -0.065 4.285 4.350 0.000 0.000 0.266 515 T C 1.937 176.737 174.700 0.167 0.000 1.040 515 T CA 1.605 63.757 62.100 0.087 0.000 1.141 515 T CB -0.132 68.758 68.868 0.036 0.000 0.868 515 T HN 0.263 nan 8.240 nan 0.000 0.444 516 S N 1.197 117.006 115.700 0.182 0.000 2.383 516 S HA 0.021 4.491 4.470 0.000 0.000 0.227 516 S C 1.951 176.755 174.600 0.341 0.000 1.026 516 S CA 0.614 58.984 58.200 0.284 0.000 0.981 516 S CB -0.409 62.995 63.200 0.340 0.000 0.818 516 S HN 0.181 nan 8.310 nan 0.000 0.472 517 L N 0.909 122.263 121.223 0.219 0.000 2.017 517 L HA -0.116 4.224 4.340 0.000 0.000 0.208 517 L C 2.248 179.187 176.870 0.115 0.000 1.073 517 L CA 1.829 56.737 54.840 0.113 0.000 0.745 517 L CB -0.725 41.365 42.059 0.052 0.000 0.894 517 L HN 0.363 nan 8.230 nan 0.000 0.432 518 H N -1.641 117.476 119.070 0.078 0.000 2.321 518 H HA -0.317 4.239 4.556 0.000 0.000 0.295 518 H C 1.990 177.384 175.328 0.110 0.000 1.102 518 H CA 2.528 58.619 56.048 0.072 0.000 1.266 518 H CB -0.266 29.539 29.762 0.072 0.000 1.363 518 H HN 0.351 nan 8.280 nan 0.000 0.492 519 F N 0.618 120.617 119.950 0.081 0.000 2.128 519 F HA 0.014 4.541 4.527 -0.000 0.000 0.295 519 F C 2.511 178.314 175.800 0.006 0.000 1.100 519 F CA 1.372 59.393 58.000 0.035 0.000 1.260 519 F CB -1.000 38.056 39.000 0.092 0.000 1.009 519 F HN 0.235 nan 8.300 nan 0.000 0.476 520 A N 0.239 123.024 122.820 -0.058 0.000 2.076 520 A HA -0.121 4.199 4.320 0.000 0.000 0.220 520 A C 1.684 179.140 177.584 -0.213 0.000 1.160 520 A CA 1.372 53.322 52.037 -0.146 0.000 0.653 520 A CB -0.770 18.235 19.000 0.007 0.000 0.801 520 A HN 0.434 nan 8.150 nan 0.000 0.455 521 M N -0.833 118.652 119.600 -0.192 0.000 3.231 521 M HA 0.412 4.892 4.480 0.000 0.000 0.231 521 M C 0.134 176.298 176.300 -0.225 0.000 1.136 521 M CA 0.246 55.435 55.300 -0.185 0.000 0.990 521 M CB 0.204 32.720 32.600 -0.140 0.000 1.291 521 M HN 0.400 nan 8.290 nan 0.000 0.565 522 M N -0.946 118.500 119.600 -0.258 0.000 2.151 522 M HA 0.077 4.557 4.480 0.000 0.000 0.382 522 M C 0.526 176.706 176.300 -0.200 0.000 0.861 522 M CA 0.468 55.628 55.300 -0.233 0.000 1.088 522 M CB 1.016 33.463 32.600 -0.255 0.000 2.060 522 M HN 0.308 nan 8.290 nan 0.000 0.695 523 Q N -0.050 119.622 119.800 -0.213 0.000 2.164 523 Q HA 0.434 4.774 4.340 0.000 0.000 0.226 523 Q C 0.391 176.315 176.000 -0.128 0.000 0.813 523 Q CA -0.095 55.613 55.803 -0.158 0.000 0.978 523 Q CB 1.119 29.752 28.738 -0.174 0.000 1.149 523 Q HN 0.320 nan 8.270 nan 0.000 0.489 524 A N 1.310 124.046 122.820 -0.140 0.000 2.511 524 A HA -0.052 4.268 4.320 0.000 0.000 0.242 524 A C 0.954 178.485 177.584 -0.088 0.000 1.069 524 A CA -0.050 51.919 52.037 -0.115 0.000 0.763 524 A CB 0.435 19.361 19.000 -0.123 0.000 1.001 524 A HN 0.323 nan 8.150 nan 0.000 0.498 525 Q N 0.793 120.551 119.800 -0.071 0.000 2.226 525 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 525 Q C -0.091 175.881 176.000 -0.047 0.000 0.975 525 Q CA 1.787 57.558 55.803 -0.052 0.000 0.866 525 Q CB -0.116 28.597 28.738 -0.042 0.000 0.915 525 Q HN 0.991 nan 8.270 nan 0.000 0.440 526 N N -1.977 116.691 118.700 -0.053 0.000 3.227 526 N HA -0.038 4.702 4.740 0.000 0.000 0.241 526 N C -0.661 174.814 175.510 -0.059 0.000 1.480 526 N CA -0.357 52.663 53.050 -0.049 0.000 0.886 526 N CB -0.410 38.057 38.487 -0.033 0.000 1.406 526 N HN -0.114 nan 8.380 nan 0.000 0.514 527 N N -0.704 117.963 118.700 -0.055 0.000 2.501 527 N HA 0.014 4.754 4.740 0.000 0.000 0.195 527 N C -0.758 174.719 175.510 -0.055 0.000 1.213 527 N CA 0.037 53.053 53.050 -0.057 0.000 0.864 527 N CB -0.195 38.263 38.487 -0.049 0.000 0.999 527 N HN 0.346 nan 8.380 nan 0.000 0.454 528 V N 1.609 121.493 119.914 -0.049 0.000 2.465 528 V HA 0.348 4.468 4.120 0.000 0.000 0.279 528 V C 0.161 176.226 176.094 -0.048 0.000 1.045 528 V CA -0.912 61.363 62.300 -0.042 0.000 0.938 528 V CB 1.719 33.529 31.823 -0.020 0.000 0.986 528 V HN 0.254 nan 8.190 nan 0.000 0.467 529 L N 6.506 127.698 121.223 -0.052 0.000 2.410 529 L HA 0.668 5.008 4.340 0.000 0.000 0.270 529 L C -0.976 175.866 176.870 -0.046 0.000 0.983 529 L CA -0.539 54.263 54.840 -0.065 0.000 0.822 529 L CB 1.888 43.898 42.059 -0.082 0.000 1.285 529 L HN 0.843 nan 8.230 nan 0.000 0.409 530 M N 5.110 124.678 119.600 -0.052 0.000 2.336 530 M HA 0.441 4.921 4.480 0.000 0.000 0.342 530 M C -1.424 174.845 176.300 -0.052 0.000 1.128 530 M CA -0.550 54.733 55.300 -0.029 0.000 1.016 530 M CB 1.775 34.366 32.600 -0.014 0.000 1.665 530 M HN 0.753 nan 8.290 nan 0.000 0.445 531 M N 4.116 123.706 119.600 -0.018 0.000 2.125 531 M HA 0.401 4.881 4.480 0.000 0.000 0.321 531 M C -0.857 175.458 176.300 0.024 0.000 0.983 531 M CA 0.131 55.424 55.300 -0.012 0.000 0.934 531 M CB 1.749 34.347 32.600 -0.003 0.000 1.542 531 M HN 0.739 nan 8.290 nan 0.000 0.424 532 T N 2.438 117.008 114.554 0.026 0.000 2.916 532 T HA 0.947 5.297 4.350 0.000 0.000 0.292 532 T C -0.494 174.265 174.700 0.098 0.000 1.064 532 T CA -0.508 61.647 62.100 0.092 0.000 1.011 532 T CB 1.399 70.369 68.868 0.170 0.000 1.152 532 T HN 0.770 nan 8.240 nan 0.000 0.510 533 G N 0.566 109.440 108.800 0.123 0.000 2.714 533 G HA2 0.549 4.509 3.960 0.000 0.000 0.292 533 G HA3 0.549 4.509 3.960 0.000 0.000 0.292 533 G C 0.601 175.570 174.900 0.115 0.000 1.308 533 G CA -0.437 44.727 45.100 0.107 0.000 0.964 533 G HN 0.635 nan 8.290 nan 0.000 0.484 534 V N 0.161 120.129 119.914 0.090 0.000 2.273 534 V HA 0.106 4.226 4.120 0.000 0.000 0.242 534 V C 1.611 177.735 176.094 0.050 0.000 1.035 534 V CA 1.972 64.316 62.300 0.073 0.000 1.013 534 V CB -0.283 31.575 31.823 0.057 0.000 0.652 534 V HN 0.884 nan 8.190 nan 0.000 0.452 535 S N -0.771 114.956 115.700 0.045 0.000 2.667 535 S HA 0.658 5.128 4.470 0.000 0.000 0.292 535 S C -3.150 171.475 174.600 0.042 0.000 1.126 535 S CA -1.624 56.597 58.200 0.034 0.000 0.881 535 S CB 1.993 65.207 63.200 0.023 0.000 1.132 535 S HN 0.108 nan 8.310 nan 0.000 0.492 536 P HA 0.352 nan 4.420 nan 0.000 0.272 536 P C -0.459 176.867 177.300 0.043 0.000 1.230 536 P CA 0.093 63.220 63.100 0.045 0.000 0.788 536 P CB 0.339 32.061 31.700 0.037 0.000 0.949 537 S N -0.010 115.723 115.700 0.056 0.000 3.608 537 S HA -0.161 4.309 4.470 0.000 0.000 0.382 537 S C 0.804 175.428 174.600 0.040 0.000 0.945 537 S CA 0.876 59.106 58.200 0.050 0.000 1.256 537 S CB -2.060 61.157 63.200 0.029 0.000 0.913 537 S HN 0.667 nan 8.310 nan 0.000 0.518 538 I N -3.179 117.423 120.570 0.054 0.000 4.323 538 I HA 0.557 4.727 4.170 0.000 0.000 0.328 538 I C 1.279 177.426 176.117 0.050 0.000 1.310 538 I CA 0.309 61.637 61.300 0.046 0.000 1.186 538 I CB 0.569 38.600 38.000 0.052 0.000 1.130 538 I HN 0.574 nan 8.210 nan 0.000 0.411 539 G N 3.043 111.893 108.800 0.083 0.000 2.143 539 G HA2 -0.245 3.715 3.960 0.000 0.000 0.175 539 G HA3 -0.245 3.715 3.960 0.000 0.000 0.175 539 G C 0.793 175.820 174.900 0.213 0.000 1.004 539 G CA 0.337 45.518 45.100 0.135 0.000 0.671 539 G HN 0.504 nan 8.290 nan 0.000 0.512 540 M N -1.076 118.614 119.600 0.151 0.000 2.213 540 M HA 0.025 4.505 4.480 0.000 0.000 0.263 540 M C 1.927 178.298 176.300 0.117 0.000 1.062 540 M CA 2.351 57.727 55.300 0.127 0.000 1.105 540 M CB -1.085 31.573 32.600 0.096 0.000 1.385 540 M HN 0.014 nan 8.290 nan 0.000 0.417 541 T N 0.990 115.619 114.554 0.126 0.000 2.812 541 T HA -0.056 4.294 4.350 0.000 0.000 0.264 541 T C 1.356 176.113 174.700 0.094 0.000 1.042 541 T CA 1.494 63.633 62.100 0.066 0.000 1.140 541 T CB -0.523 68.346 68.868 0.001 0.000 0.870 541 T HN 0.507 nan 8.240 nan 0.000 0.445 542 F N 2.326 122.297 119.950 0.035 0.000 2.069 542 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 542 F C 2.180 178.002 175.800 0.037 0.000 1.113 542 F CA 1.158 59.188 58.000 0.050 0.000 1.214 542 F CB -0.647 38.397 39.000 0.074 0.000 0.978 542 F HN -0.098 nan 8.300 nan 0.000 0.474 543 V N -0.368 119.633 119.914 0.145 0.000 2.295 543 V HA -0.343 3.777 4.120 0.000 0.000 0.246 543 V C 2.785 178.836 176.094 -0.072 0.000 1.049 543 V CA 1.791 64.097 62.300 0.010 0.000 1.024 543 V CB -1.232 30.671 31.823 0.134 0.000 0.648 543 V HN 0.726 nan 8.190 nan 0.000 0.447 544 C N 0.185 119.471 119.300 -0.023 0.000 2.413 544 C HA -0.170 4.290 4.460 0.000 0.000 0.278 544 C C 3.134 178.080 174.990 -0.073 0.000 1.224 544 C CA 1.182 60.174 59.018 -0.042 0.000 1.732 544 C CB -1.208 26.526 27.740 -0.009 0.000 2.050 544 C HN 0.612 nan 8.230 nan 0.000 0.463 545 A N 0.257 123.050 122.820 -0.045 0.000 1.877 545 A HA -0.215 4.105 4.320 0.000 0.000 0.216 545 A C 1.845 179.413 177.584 -0.026 0.000 1.186 545 A CA 2.328 54.384 52.037 0.032 0.000 0.620 545 A CB -1.026 17.996 19.000 0.037 0.000 0.822 545 A HN 0.798 nan 8.150 nan 0.000 0.443 546 N N -0.652 117.950 118.700 -0.163 0.000 2.223 546 N HA -0.114 4.626 4.740 0.000 0.000 0.185 546 N C 1.560 176.967 175.510 -0.171 0.000 1.016 546 N CA 1.228 54.150 53.050 -0.212 0.000 0.863 546 N CB -0.209 38.015 38.487 -0.439 0.000 0.983 546 N HN 0.426 nan 8.380 nan 0.000 0.429 547 L N 0.849 121.972 121.223 -0.166 0.000 2.027 547 L HA 0.038 4.378 4.340 0.000 0.000 0.206 547 L C 2.057 178.810 176.870 -0.195 0.000 1.074 547 L CA 1.461 56.216 54.840 -0.141 0.000 0.745 547 L CB -0.930 41.065 42.059 -0.106 0.000 0.898 547 L HN 0.122 nan 8.230 nan 0.000 0.433 548 A N -0.325 122.319 122.820 -0.294 0.000 1.908 548 A HA -0.154 4.166 4.320 0.000 0.000 0.218 548 A C 2.459 179.682 177.584 -0.603 0.000 1.181 548 A CA 2.022 53.728 52.037 -0.552 0.000 0.627 548 A CB -1.250 17.233 19.000 -0.863 0.000 0.818 548 A HN 0.612 nan 8.150 nan 0.000 0.445 549 A N -0.765 121.850 122.820 -0.342 0.000 1.865 549 A HA -0.078 4.242 4.320 0.000 0.000 0.217 549 A C 2.258 179.799 177.584 -0.072 0.000 1.191 549 A CA 1.914 53.918 52.037 -0.054 0.000 0.623 549 A CB -1.118 17.924 19.000 0.070 0.000 0.826 549 A HN 0.467 nan 8.150 nan 0.000 0.444 550 V N 0.068 119.926 119.914 -0.094 0.000 2.490 550 V HA -0.228 3.892 4.120 0.000 0.000 0.250 550 V C 2.361 178.412 176.094 -0.072 0.000 1.061 550 V CA 1.939 64.196 62.300 -0.071 0.000 1.064 550 V CB -0.515 31.266 31.823 -0.070 0.000 0.670 550 V HN 0.567 nan 8.190 nan 0.000 0.461 551 I N 0.363 120.868 120.570 -0.108 0.000 2.353 551 I HA -0.179 3.991 4.170 0.000 0.000 0.248 551 I C 2.631 178.704 176.117 -0.073 0.000 1.119 551 I CA 1.584 62.830 61.300 -0.090 0.000 1.417 551 I CB -0.453 37.478 38.000 -0.115 0.000 1.078 551 I HN 0.468 nan 8.210 nan 0.000 0.421 552 S N 0.407 116.051 115.700 -0.093 0.000 2.402 552 S HA -0.238 4.232 4.470 0.000 0.000 0.229 552 S C 1.899 176.499 174.600 -0.001 0.000 1.021 552 S CA 0.903 59.086 58.200 -0.029 0.000 0.974 552 S CB -0.544 62.664 63.200 0.015 0.000 0.800 552 S HN 0.481 nan 8.310 nan 0.000 0.484 553 Q N 0.914 120.708 119.800 -0.009 0.000 2.439 553 Q HA 0.009 4.349 4.340 0.000 0.000 0.211 553 Q C 0.889 176.883 176.000 -0.010 0.000 0.978 553 Q CA 0.944 56.744 55.803 -0.004 0.000 0.897 553 Q CB -0.257 28.474 28.738 -0.011 0.000 0.956 553 Q HN 0.567 nan 8.270 nan 0.000 0.483 554 T N -0.158 114.386 114.554 -0.016 0.000 2.994 554 T HA 0.101 4.451 4.350 0.000 0.000 0.322 554 T C 0.039 174.734 174.700 -0.008 0.000 1.199 554 T CA -0.498 61.591 62.100 -0.018 0.000 0.945 554 T CB 0.330 69.183 68.868 -0.026 0.000 1.754 554 T HN 0.013 nan 8.240 nan 0.000 0.571 555 N N 1.346 120.042 118.700 -0.007 0.000 3.112 555 N HA 0.235 4.975 4.740 0.000 0.000 0.270 555 N C -1.237 174.275 175.510 0.003 0.000 1.385 555 N CA -0.208 52.842 53.050 -0.000 0.000 0.986 555 N CB -0.024 38.462 38.487 -0.002 0.000 1.261 555 N HN 0.220 nan 8.380 nan 0.000 0.495 556 K N 0.905 121.309 120.400 0.006 0.000 2.464 556 K HA 0.299 4.619 4.320 0.000 0.000 0.253 556 K C -0.759 175.858 176.600 0.028 0.000 0.933 556 K CA -0.839 55.454 56.287 0.010 0.000 0.801 556 K CB 2.558 35.062 32.500 0.006 0.000 1.271 556 K HN 0.216 nan 8.250 nan 0.000 0.430 557 R N 2.267 122.793 120.500 0.044 0.000 2.248 557 R HA 0.220 4.560 4.340 0.000 0.000 0.337 557 R C -0.846 175.589 176.300 0.225 0.000 1.106 557 R CA -0.272 55.896 56.100 0.112 0.000 0.959 557 R CB 0.130 30.433 30.300 0.005 0.000 1.075 557 R HN 0.252 nan 8.270 nan 0.000 0.480 558 V N 6.110 126.121 119.914 0.161 0.000 2.427 558 V HA 0.371 4.491 4.120 0.000 0.000 0.286 558 V C -0.504 175.538 176.094 -0.088 0.000 1.034 558 V CA -0.962 61.333 62.300 -0.008 0.000 0.893 558 V CB 1.351 33.043 31.823 -0.218 0.000 0.982 558 V HN 0.600 nan 8.190 nan 0.000 0.452 559 L N 5.781 126.777 121.223 -0.379 0.000 2.333 559 L HA 0.716 5.056 4.340 0.000 0.000 0.280 559 L C -0.956 175.771 176.870 -0.238 0.000 1.004 559 L CA -0.451 54.061 54.840 -0.548 0.000 0.820 559 L CB 1.583 42.866 42.059 -1.293 0.000 1.247 559 L HN 0.642 nan 8.230 nan 0.000 0.416 560 L N 6.499 127.701 121.223 -0.036 0.000 2.287 560 L HA 0.621 4.961 4.340 0.000 0.000 0.287 560 L C -1.052 175.840 176.870 0.038 0.000 1.022 560 L CA -0.039 54.820 54.840 0.032 0.000 0.814 560 L CB 1.074 43.260 42.059 0.212 0.000 1.217 560 L HN 0.563 nan 8.230 nan 0.000 0.420 561 I N 4.419 125.004 120.570 0.026 0.000 2.312 561 I HA 0.255 4.425 4.170 0.000 0.000 0.290 561 I C -0.446 175.722 176.117 0.085 0.000 1.008 561 I CA -0.517 60.821 61.300 0.062 0.000 1.226 561 I CB 1.329 39.372 38.000 0.073 0.000 1.371 561 I HN 0.536 nan 8.210 nan 0.000 0.468 562 D N 5.814 126.267 120.400 0.090 0.000 2.422 562 D HA 0.147 4.787 4.640 0.000 0.000 0.227 562 D C 0.457 176.817 176.300 0.100 0.000 1.190 562 D CA -0.181 53.870 54.000 0.086 0.000 0.905 562 D CB 0.735 41.588 40.800 0.088 0.000 1.034 562 D HN 0.532 nan 8.370 nan 0.000 0.507 563 C N 2.429 121.790 119.300 0.102 0.000 2.576 563 C HA 0.072 4.532 4.460 0.000 0.000 0.267 563 C C 0.853 175.876 174.990 0.055 0.000 1.364 563 C CA -0.388 58.684 59.018 0.089 0.000 1.723 563 C CB -0.973 26.827 27.740 0.099 0.000 1.778 563 C HN 0.517 nan 8.230 nan 0.000 0.572 564 D N 0.736 121.177 120.400 0.068 0.000 2.517 564 D HA 0.167 4.807 4.640 0.000 0.000 0.220 564 D C 0.894 177.238 176.300 0.074 0.000 1.158 564 D CA 0.037 54.077 54.000 0.068 0.000 0.992 564 D CB 0.101 40.951 40.800 0.083 0.000 1.058 564 D HN 0.387 nan 8.370 nan 0.000 0.516 565 M N 1.658 121.289 119.600 0.051 0.000 2.682 565 M HA 0.065 4.545 4.480 0.000 0.000 0.235 565 M C 1.466 177.795 176.300 0.048 0.000 1.114 565 M CA 0.363 55.692 55.300 0.048 0.000 1.053 565 M CB 0.436 33.051 32.600 0.026 0.000 1.599 565 M HN 0.132 nan 8.290 nan 0.000 0.520 566 R N 0.302 120.834 120.500 0.053 0.000 2.084 566 R HA 0.120 4.460 4.340 0.000 0.000 0.209 566 R C 1.158 177.499 176.300 0.069 0.000 1.173 566 R CA 0.738 56.867 56.100 0.049 0.000 1.053 566 R CB 0.312 30.634 30.300 0.037 0.000 0.948 566 R HN 0.157 nan 8.270 nan 0.000 0.460 567 K N 0.260 120.715 120.400 0.092 0.000 2.501 567 K HA 0.217 4.537 4.320 0.000 0.000 0.204 567 K C -0.010 176.711 176.600 0.202 0.000 1.067 567 K CA -0.204 56.155 56.287 0.120 0.000 1.060 567 K CB 1.916 34.474 32.500 0.097 0.000 0.873 567 K HN 0.113 nan 8.250 nan 0.000 0.540 568 G N 1.243 110.156 108.800 0.188 0.000 2.313 568 G HA2 -0.031 3.929 3.960 0.000 0.000 0.250 568 G HA3 -0.031 3.929 3.960 0.000 0.000 0.250 568 G C 0.049 175.107 174.900 0.263 0.000 1.281 568 G CA 0.186 45.404 45.100 0.198 0.000 0.917 568 G HN 0.505 nan 8.290 nan 0.000 0.501 569 Y N -0.439 119.848 120.300 -0.023 0.000 2.738 569 Y HA 0.229 4.779 4.550 0.000 0.000 0.249 569 Y C 1.799 177.490 175.900 -0.349 0.000 1.153 569 Y CA 0.083 58.016 58.100 -0.278 0.000 1.165 569 Y CB -0.399 37.962 38.460 -0.165 0.000 1.235 569 Y HN 0.512 nan 8.280 nan 0.000 0.559 570 T N -2.249 112.063 114.554 -0.403 0.000 2.759 570 T HA -0.325 4.025 4.350 0.000 0.000 0.269 570 T C 1.706 176.289 174.700 -0.195 0.000 1.042 570 T CA 2.076 64.002 62.100 -0.290 0.000 1.140 570 T CB -0.930 67.868 68.868 -0.116 0.000 0.864 570 T HN 0.753 nan 8.240 nan 0.000 0.455 571 H N 1.508 120.560 119.070 -0.031 0.000 2.387 571 H HA 0.001 4.557 4.556 0.000 0.000 0.299 571 H C 1.887 177.221 175.328 0.010 0.000 1.099 571 H CA 1.646 57.687 56.048 -0.012 0.000 1.315 571 H CB -0.598 29.170 29.762 0.011 0.000 1.380 571 H HN 0.512 nan 8.280 nan 0.000 0.513 572 E N 0.502 120.492 120.200 -0.349 0.000 2.047 572 E HA -0.079 4.271 4.350 0.000 0.000 0.191 572 E C 2.409 178.994 176.600 -0.024 0.000 0.987 572 E CA 0.856 57.199 56.400 -0.095 0.000 0.799 572 E CB 0.026 29.690 29.700 -0.060 0.000 0.752 572 E HN 0.208 nan 8.360 nan 0.000 0.449 573 L N 0.514 121.704 121.223 -0.054 0.000 2.056 573 L HA -0.111 4.229 4.340 0.000 0.000 0.207 573 L C 1.787 178.628 176.870 -0.047 0.000 1.078 573 L CA 1.625 56.451 54.840 -0.024 0.000 0.749 573 L CB -0.013 41.988 42.059 -0.096 0.000 0.901 573 L HN 0.090 nan 8.230 nan 0.000 0.433 574 L N -0.576 120.589 121.223 -0.097 0.000 2.607 574 L HA 0.335 4.675 4.340 0.000 0.000 0.228 574 L C 0.929 177.735 176.870 -0.107 0.000 1.123 574 L CA 0.290 55.040 54.840 -0.151 0.000 0.890 574 L CB -0.580 41.305 42.059 -0.290 0.000 1.103 574 L HN 0.417 nan 8.230 nan 0.000 0.468 575 G N 1.283 110.057 108.800 -0.043 0.000 2.422 575 G HA2 -0.210 3.750 3.960 0.000 0.000 0.290 575 G HA3 -0.210 3.750 3.960 0.000 0.000 0.290 575 G C -0.109 174.788 174.900 -0.005 0.000 1.059 575 G CA 0.274 45.367 45.100 -0.012 0.000 1.242 575 G HN 0.230 nan 8.290 nan 0.000 0.520 576 T N 1.343 115.917 114.554 0.033 0.000 2.900 576 T HA 0.590 4.940 4.350 0.000 0.000 0.303 576 T C 0.191 174.941 174.700 0.084 0.000 1.142 576 T CA -0.486 61.640 62.100 0.044 0.000 1.007 576 T CB 1.478 70.363 68.868 0.029 0.000 1.156 576 T HN 0.720 nan 8.240 nan 0.000 0.490 577 N N 1.230 119.954 118.700 0.039 0.000 2.513 577 N HA 0.152 4.892 4.740 0.000 0.000 0.274 577 N C 0.048 175.526 175.510 -0.052 0.000 1.189 577 N CA -0.454 52.603 53.050 0.010 0.000 0.975 577 N CB 0.584 39.070 38.487 -0.001 0.000 1.157 577 N HN 0.448 nan 8.380 nan 0.000 0.465 578 N N -0.040 118.571 118.700 -0.148 0.000 2.268 578 N HA -0.010 4.730 4.740 0.000 0.000 0.204 578 N C -0.406 175.021 175.510 -0.138 0.000 1.124 578 N CA -0.380 52.508 53.050 -0.271 0.000 0.838 578 N CB -0.167 37.991 38.487 -0.548 0.000 0.994 578 N HN 0.526 nan 8.380 nan 0.000 0.489 579 V N -0.248 119.619 119.914 -0.078 0.000 2.521 579 V HA 0.252 4.372 4.120 0.000 0.000 0.286 579 V C 0.006 176.076 176.094 -0.041 0.000 1.034 579 V CA -0.879 61.391 62.300 -0.050 0.000 1.045 579 V CB 0.157 31.961 31.823 -0.032 0.000 0.974 579 V HN 0.319 nan 8.190 nan 0.000 0.480 580 N N 3.163 121.840 118.700 -0.037 0.000 2.696 580 N HA -0.140 4.600 4.740 0.000 0.000 0.256 580 N C 0.422 175.915 175.510 -0.028 0.000 1.031 580 N CA 1.267 54.298 53.050 -0.031 0.000 0.730 580 N CB -1.129 37.340 38.487 -0.030 0.000 0.894 580 N HN 1.288 nan 8.380 nan 0.000 0.544 581 G N -0.331 108.452 108.800 -0.029 0.000 2.510 581 G HA2 0.405 4.365 3.960 0.000 0.000 0.280 581 G HA3 0.405 4.365 3.960 0.000 0.000 0.280 581 G C 1.397 176.299 174.900 0.004 0.000 1.386 581 G CA -0.188 44.903 45.100 -0.015 0.000 1.047 581 G HN 0.229 nan 8.290 nan 0.000 0.527 582 L N 0.360 121.601 121.223 0.030 0.000 2.021 582 L HA -0.165 4.175 4.340 0.000 0.000 0.215 582 L C 3.031 179.929 176.870 0.048 0.000 1.074 582 L CA 2.928 57.803 54.840 0.059 0.000 0.760 582 L CB -0.741 41.377 42.059 0.098 0.000 0.889 582 L HN 0.576 nan 8.230 nan 0.000 0.433 583 S N -0.921 114.797 115.700 0.030 0.000 2.359 583 S HA -0.289 4.181 4.470 0.000 0.000 0.223 583 S C 1.902 176.508 174.600 0.011 0.000 1.039 583 S CA 1.857 60.068 58.200 0.019 0.000 1.042 583 S CB -0.401 62.804 63.200 0.009 0.000 0.915 583 S HN 0.634 nan 8.310 nan 0.000 0.439 584 E N 0.917 121.117 120.200 -0.000 0.000 2.051 584 E HA -0.017 4.333 4.350 0.000 0.000 0.192 584 E C 2.003 178.597 176.600 -0.010 0.000 0.991 584 E CA 1.489 57.884 56.400 -0.009 0.000 0.799 584 E CB -0.438 29.251 29.700 -0.018 0.000 0.748 584 E HN 0.650 nan 8.360 nan 0.000 0.449 585 I N 0.391 120.955 120.570 -0.010 0.000 2.163 585 I HA -0.303 3.867 4.170 0.000 0.000 0.243 585 I C 2.186 178.300 176.117 -0.004 0.000 1.085 585 I CA 1.081 62.368 61.300 -0.022 0.000 1.347 585 I CB -0.280 37.703 38.000 -0.028 0.000 1.044 585 I HN 0.093 nan 8.210 nan 0.000 0.408 586 L N 0.028 121.267 121.223 0.026 0.000 2.046 586 L HA -0.214 4.126 4.340 0.000 0.000 0.208 586 L C 2.483 179.367 176.870 0.022 0.000 1.077 586 L CA 1.434 56.301 54.840 0.044 0.000 0.747 586 L CB -0.402 41.698 42.059 0.068 0.000 0.896 586 L HN 0.225 nan 8.230 nan 0.000 0.432 587 I N -0.556 120.021 120.570 0.011 0.000 2.567 587 I HA -0.189 3.981 4.170 0.000 0.000 0.257 587 I C 1.701 177.817 176.117 -0.002 0.000 1.184 587 I CA 1.209 62.511 61.300 0.003 0.000 1.451 587 I CB -0.252 37.748 38.000 -0.000 0.000 1.089 587 I HN 0.514 nan 8.210 nan 0.000 0.441 588 G N -0.538 108.257 108.800 -0.008 0.000 2.195 588 G HA2 -0.286 3.674 3.960 0.000 0.000 0.224 588 G HA3 -0.286 3.674 3.960 0.000 0.000 0.224 588 G C 0.913 175.799 174.900 -0.023 0.000 0.990 588 G CA 0.353 45.443 45.100 -0.016 0.000 0.639 588 G HN 0.316 nan 8.290 nan 0.000 0.514 589 Q N 0.153 119.940 119.800 -0.021 0.000 2.050 589 Q HA 0.119 4.459 4.340 0.000 0.000 0.202 589 Q C 1.714 177.694 176.000 -0.033 0.000 0.980 589 Q CA 1.460 57.249 55.803 -0.023 0.000 0.840 589 Q CB -0.170 28.556 28.738 -0.019 0.000 0.898 589 Q HN 0.656 nan 8.270 nan 0.000 0.424 590 G N -0.028 108.748 108.800 -0.041 0.000 2.410 590 G HA2 0.245 4.205 3.960 0.000 0.000 0.330 590 G HA3 0.245 4.205 3.960 0.000 0.000 0.330 590 G C -1.606 173.244 174.900 -0.083 0.000 1.142 590 G CA -0.561 44.505 45.100 -0.056 0.000 0.902 590 G HN 0.083 nan 8.290 nan 0.000 0.491 591 D N 0.632 120.970 120.400 -0.104 0.000 2.264 591 D HA 0.194 4.834 4.640 0.000 0.000 0.250 591 D C 1.578 177.730 176.300 -0.246 0.000 1.113 591 D CA -0.495 53.414 54.000 -0.151 0.000 0.871 591 D CB 1.016 41.736 40.800 -0.132 0.000 1.167 591 D HN 0.159 nan 8.370 nan 0.000 0.447 592 I N 1.993 122.361 120.570 -0.336 0.000 2.208 592 I HA -0.296 3.874 4.170 0.000 0.000 0.245 592 I C 1.958 177.418 176.117 -1.094 0.000 1.097 592 I CA 1.251 62.204 61.300 -0.580 0.000 1.363 592 I CB -0.317 37.388 38.000 -0.491 0.000 1.051 592 I HN 0.521 nan 8.210 nan 0.000 0.413 593 T N -0.756 113.276 114.554 -0.870 0.000 2.788 593 T HA -0.134 4.216 4.350 0.000 0.000 0.268 593 T C 1.801 176.305 174.700 -0.326 0.000 1.044 593 T CA 1.876 63.547 62.100 -0.714 0.000 1.139 593 T CB -0.568 68.143 68.868 -0.261 0.000 0.867 593 T HN 0.370 nan 8.240 nan 0.000 0.454 594 T N 1.851 116.261 114.554 -0.239 0.000 2.896 594 T HA 0.226 4.576 4.350 0.000 0.000 0.263 594 T C 2.499 177.163 174.700 -0.059 0.000 1.050 594 T CA 0.689 62.734 62.100 -0.091 0.000 1.140 594 T CB -0.691 68.130 68.868 -0.077 0.000 0.877 594 T HN 0.438 nan 8.240 nan 0.000 0.457 595 A N 2.446 125.178 122.820 -0.147 0.000 1.899 595 A HA -0.122 4.198 4.320 0.000 0.000 0.230 595 A C 1.647 179.262 177.584 0.051 0.000 1.593 595 A CA 1.778 53.770 52.037 -0.076 0.000 0.728 595 A CB -1.578 17.328 19.000 -0.156 0.000 0.848 595 A HN 0.763 nan 8.150 nan 0.000 0.490 596 A N -0.334 122.595 122.820 0.182 0.000 2.565 596 A HA 0.403 4.723 4.320 0.000 0.000 0.237 596 A C 0.311 177.991 177.584 0.161 0.000 1.053 596 A CA 0.579 52.761 52.037 0.243 0.000 0.755 596 A CB -0.081 19.197 19.000 0.462 0.000 0.980 596 A HN 0.538 nan 8.150 nan 0.000 0.506 597 K N 3.274 123.744 120.400 0.117 0.000 2.345 597 K HA 0.491 4.811 4.320 0.000 0.000 0.255 597 K C -2.995 173.643 176.600 0.063 0.000 0.934 597 K CA -1.808 54.523 56.287 0.074 0.000 0.801 597 K CB 2.029 34.554 32.500 0.041 0.000 1.137 597 K HN 0.386 nan 8.250 nan 0.000 0.424 598 P HA 0.057 nan 4.420 nan 0.000 0.275 598 P C -0.492 176.789 177.300 -0.031 0.000 1.228 598 P CA -0.366 62.754 63.100 0.034 0.000 0.786 598 P CB 0.826 32.553 31.700 0.044 0.000 0.927 599 T N -2.827 111.671 114.554 -0.094 0.000 2.948 599 T HA 0.282 4.632 4.350 0.000 0.000 0.285 599 T C 1.276 175.904 174.700 -0.120 0.000 1.019 599 T CA -0.275 61.715 62.100 -0.184 0.000 1.013 599 T CB 0.565 69.150 68.868 -0.471 0.000 1.117 599 T HN 0.296 nan 8.240 nan 0.000 0.533 600 S N -0.201 115.430 115.700 -0.115 0.000 2.528 600 S HA -0.009 4.461 4.470 0.000 0.000 0.244 600 S C 0.484 175.060 174.600 -0.039 0.000 0.982 600 S CA 0.322 58.487 58.200 -0.058 0.000 0.953 600 S CB -1.068 62.106 63.200 -0.044 0.000 0.754 600 S HN 0.623 nan 8.310 nan 0.000 0.529 601 I N 1.642 122.174 120.570 -0.062 0.000 2.441 601 I HA 0.584 4.754 4.170 0.000 0.000 0.295 601 I C 0.473 176.628 176.117 0.064 0.000 0.994 601 I CA -0.675 60.637 61.300 0.020 0.000 1.144 601 I CB 1.513 39.565 38.000 0.087 0.000 1.314 601 I HN 0.138 nan 8.210 nan 0.000 0.445 602 A N 4.834 127.700 122.820 0.077 0.000 2.425 602 A HA 0.300 4.620 4.320 0.000 0.000 0.242 602 A C 0.950 178.612 177.584 0.129 0.000 1.077 602 A CA -0.119 51.967 52.037 0.083 0.000 0.781 602 A CB -0.058 18.977 19.000 0.057 0.000 1.020 602 A HN 0.892 nan 8.150 nan 0.000 0.494 603 K N -1.504 118.969 120.400 0.121 0.000 3.185 603 K HA -0.201 4.119 4.320 0.000 0.000 0.298 603 K C -0.556 176.180 176.600 0.227 0.000 1.178 603 K CA 1.395 57.764 56.287 0.137 0.000 0.882 603 K CB -1.333 31.218 32.500 0.085 0.000 1.218 603 K HN 0.551 nan 8.250 nan 0.000 0.454 604 F N 2.123 122.106 119.950 0.056 0.000 2.445 604 F HA 0.377 4.904 4.527 0.000 0.000 0.348 604 F C -0.623 175.205 175.800 0.047 0.000 1.125 604 F CA -1.770 56.253 58.000 0.040 0.000 0.983 604 F CB 0.818 39.822 39.000 0.008 0.000 1.198 604 F HN -0.146 nan 8.300 nan 0.000 0.436 605 D N 5.192 125.865 120.400 0.455 0.000 2.228 605 D HA 0.525 5.165 4.640 0.000 0.000 0.247 605 D C -1.201 175.209 176.300 0.184 0.000 0.995 605 D CA -0.247 53.893 54.000 0.234 0.000 0.903 605 D CB 2.913 43.878 40.800 0.274 0.000 1.205 605 D HN 0.544 nan 8.370 nan 0.000 0.459 606 L N 0.778 122.048 121.223 0.079 0.000 2.431 606 L HA 0.522 4.862 4.340 0.000 0.000 0.266 606 L C -1.560 175.347 176.870 0.061 0.000 0.978 606 L CA -0.479 54.402 54.840 0.068 0.000 0.822 606 L CB 1.770 43.834 42.059 0.008 0.000 1.310 606 L HN 0.336 nan 8.230 nan 0.000 0.409 607 I N 7.196 127.804 120.570 0.064 0.000 2.337 607 I HA 0.375 4.545 4.170 0.000 0.000 0.285 607 I C -2.035 174.124 176.117 0.069 0.000 1.041 607 I CA -1.719 59.620 61.300 0.066 0.000 1.199 607 I CB 1.242 39.287 38.000 0.075 0.000 1.370 607 I HN 0.498 nan 8.210 nan 0.000 0.470 608 P HA 0.127 nan 4.420 nan 0.000 0.275 608 P C 0.334 177.674 177.300 0.067 0.000 1.266 608 P CA -0.413 62.742 63.100 0.091 0.000 0.793 608 P CB 0.635 32.381 31.700 0.077 0.000 1.074 609 R N 0.100 120.656 120.500 0.094 0.000 2.127 609 R HA 0.088 4.428 4.340 0.000 0.000 0.238 609 R C 1.290 177.605 176.300 0.024 0.000 1.134 609 R CA 0.978 57.120 56.100 0.071 0.000 0.975 609 R CB -1.474 28.886 30.300 0.100 0.000 0.865 609 R HN 0.672 nan 8.270 nan 0.000 0.447 610 G N 0.229 109.011 108.800 -0.030 0.000 2.660 610 G HA2 -0.309 3.651 3.960 0.000 0.000 0.215 610 G HA3 -0.309 3.651 3.960 0.000 0.000 0.215 610 G C -1.325 173.547 174.900 -0.046 0.000 1.345 610 G CA -0.108 44.962 45.100 -0.049 0.000 0.877 610 G HN 0.451 nan 8.290 nan 0.000 0.549 611 Q N -0.505 119.275 119.800 -0.033 0.000 2.332 611 Q HA 0.422 4.762 4.340 0.000 0.000 0.263 611 Q C 0.751 176.751 176.000 0.000 0.000 0.979 611 Q CA -0.449 55.343 55.803 -0.019 0.000 0.885 611 Q CB 0.897 29.625 28.738 -0.017 0.000 1.218 611 Q HN 0.719 nan 8.270 nan 0.000 0.405 612 V N 7.769 127.690 119.914 0.012 0.000 2.452 612 V HA 0.011 4.131 4.120 0.000 0.000 0.286 612 V C -1.684 174.417 176.094 0.011 0.000 0.995 612 V CA -0.532 61.780 62.300 0.019 0.000 1.116 612 V CB -0.255 31.585 31.823 0.027 0.000 0.954 612 V HN 0.758 nan 8.190 nan 0.000 0.473 613 P HA 0.362 nan 4.420 nan 0.000 0.278 613 P C -2.092 175.210 177.300 0.004 0.000 1.258 613 P CA -1.878 61.225 63.100 0.005 0.000 0.811 613 P CB 0.763 32.465 31.700 0.003 0.000 1.063 614 P HA -0.007 nan 4.420 nan 0.000 0.235 614 P C -0.043 177.256 177.300 -0.002 0.000 1.177 614 P CA 0.972 64.072 63.100 0.000 0.000 0.785 614 P CB 0.117 31.817 31.700 -0.000 0.000 0.885 615 N N -0.872 117.825 118.700 -0.004 0.000 2.813 615 N HA 0.196 4.936 4.740 0.000 0.000 0.282 615 N C -2.546 172.955 175.510 -0.014 0.000 1.748 615 N CA -1.941 51.104 53.050 -0.008 0.000 0.860 615 N CB 0.911 39.393 38.487 -0.007 0.000 1.204 615 N HN -0.060 nan 8.380 nan 0.000 0.490 616 P HA -0.116 nan 4.420 nan 0.000 0.215 616 P C 1.575 178.846 177.300 -0.049 0.000 1.157 616 P CA 1.604 64.689 63.100 -0.026 0.000 0.863 616 P CB 0.188 31.879 31.700 -0.016 0.000 0.787 617 S N -0.072 115.602 115.700 -0.044 0.000 2.370 617 S HA -0.213 4.257 4.470 0.000 0.000 0.226 617 S C 1.844 176.412 174.600 -0.054 0.000 1.033 617 S CA 1.410 59.577 58.200 -0.054 0.000 1.011 617 S CB -1.371 61.806 63.200 -0.038 0.000 0.852 617 S HN 0.108 nan 8.310 nan 0.000 0.457 618 E N 1.599 121.778 120.200 -0.035 0.000 2.106 618 E HA 0.100 4.450 4.350 0.000 0.000 0.192 618 E C 2.048 178.634 176.600 -0.024 0.000 0.984 618 E CA 0.855 57.242 56.400 -0.023 0.000 0.806 618 E CB -0.465 29.227 29.700 -0.013 0.000 0.750 618 E HN 0.485 nan 8.360 nan 0.000 0.458 619 L N -0.014 121.190 121.223 -0.032 0.000 2.056 619 L HA -0.132 4.208 4.340 0.000 0.000 0.207 619 L C 2.151 178.989 176.870 -0.054 0.000 1.078 619 L CA 0.867 55.693 54.840 -0.024 0.000 0.749 619 L CB -0.355 41.695 42.059 -0.016 0.000 0.901 619 L HN 0.184 nan 8.230 nan 0.000 0.433 620 L N -1.206 119.922 121.223 -0.157 0.000 2.275 620 L HA -0.196 4.144 4.340 0.000 0.000 0.215 620 L C 2.451 179.208 176.870 -0.190 0.000 1.119 620 L CA 0.758 55.366 54.840 -0.386 0.000 0.790 620 L CB -0.286 41.480 42.059 -0.489 0.000 0.919 620 L HN 0.286 nan 8.230 nan 0.000 0.443 621 M N -0.192 119.372 119.600 -0.061 0.000 2.394 621 M HA -0.046 4.434 4.480 0.000 0.000 0.264 621 M C 1.454 177.794 176.300 0.066 0.000 1.073 621 M CA 0.431 55.742 55.300 0.018 0.000 1.111 621 M CB -0.089 32.515 32.600 0.007 0.000 1.401 621 M HN 0.312 nan 8.290 nan 0.000 0.448 622 S N -0.378 115.358 115.700 0.060 0.000 2.584 622 S HA 0.001 4.471 4.470 0.000 0.000 0.270 622 S C 0.951 175.618 174.600 0.112 0.000 1.346 622 S CA -0.288 57.958 58.200 0.077 0.000 1.018 622 S CB 0.602 63.839 63.200 0.062 0.000 0.899 622 S HN 0.468 nan 8.310 nan 0.000 0.542 623 E N 0.570 120.820 120.200 0.084 0.000 2.274 623 E HA -0.113 4.237 4.350 0.000 0.000 0.194 623 E C 2.110 178.742 176.600 0.053 0.000 0.996 623 E CA 0.472 56.917 56.400 0.077 0.000 0.840 623 E CB -0.063 29.672 29.700 0.057 0.000 0.772 623 E HN 0.718 nan 8.360 nan 0.000 0.491 624 R N 0.117 120.648 120.500 0.052 0.000 2.120 624 R HA -0.158 4.182 4.340 0.000 0.000 0.234 624 R C 1.973 178.292 176.300 0.032 0.000 1.123 624 R CA 0.973 57.092 56.100 0.031 0.000 0.975 624 R CB -0.253 30.065 30.300 0.031 0.000 0.866 624 R HN 0.121 nan 8.270 nan 0.000 0.446 625 F N 0.402 120.306 119.950 -0.076 0.000 2.113 625 F HA -0.019 4.508 4.527 -0.000 0.000 0.297 625 F C 2.056 177.719 175.800 -0.228 0.000 1.103 625 F CA 1.455 59.374 58.000 -0.134 0.000 1.248 625 F CB -0.617 38.294 39.000 -0.148 0.000 0.999 625 F HN 0.088 nan 8.300 nan 0.000 0.475 626 A N -0.027 122.636 122.820 -0.262 0.000 1.940 626 A HA -0.215 4.105 4.320 0.000 0.000 0.219 626 A C 2.109 179.584 177.584 -0.181 0.000 1.176 626 A CA 1.935 53.776 52.037 -0.326 0.000 0.631 626 A CB -0.900 18.092 19.000 -0.014 0.000 0.814 626 A HN 0.569 nan 8.150 nan 0.000 0.446 627 E N -0.849 119.290 120.200 -0.100 0.000 2.051 627 E HA -0.197 4.153 4.350 0.000 0.000 0.192 627 E C 1.975 178.556 176.600 -0.032 0.000 0.991 627 E CA 1.304 57.680 56.400 -0.040 0.000 0.799 627 E CB -0.267 29.418 29.700 -0.025 0.000 0.748 627 E HN 0.541 nan 8.360 nan 0.000 0.449 628 L N 0.656 121.810 121.223 -0.115 0.000 2.017 628 L HA -0.161 4.179 4.340 0.000 0.000 0.208 628 L C 2.210 179.066 176.870 -0.024 0.000 1.073 628 L CA 1.436 56.239 54.840 -0.062 0.000 0.745 628 L CB -0.384 41.584 42.059 -0.150 0.000 0.894 628 L HN -0.049 nan 8.230 nan 0.000 0.432 629 V N 0.366 120.104 119.914 -0.293 0.000 2.343 629 V HA -0.299 3.821 4.120 0.000 0.000 0.247 629 V C 2.388 178.438 176.094 -0.073 0.000 1.051 629 V CA 2.025 64.175 62.300 -0.249 0.000 1.036 629 V CB -1.034 30.535 31.823 -0.423 0.000 0.654 629 V HN 0.505 nan 8.190 nan 0.000 0.451 630 N N -0.930 117.748 118.700 -0.036 0.000 2.120 630 N HA -0.211 4.529 4.740 0.000 0.000 0.188 630 N C 1.334 176.882 175.510 0.063 0.000 1.024 630 N CA 1.686 54.747 53.050 0.018 0.000 0.852 630 N CB -0.430 38.076 38.487 0.032 0.000 1.003 630 N HN 0.725 nan 8.380 nan 0.000 0.424 631 W N 1.764 123.034 121.300 -0.049 0.000 2.354 631 W HA -0.067 4.593 4.660 0.000 0.000 0.315 631 W C 2.295 178.829 176.519 0.026 0.000 1.206 631 W CA 2.253 59.589 57.345 -0.015 0.000 1.290 631 W CB -0.761 28.688 29.460 -0.018 0.000 1.152 631 W HN 0.057 nan 8.180 nan 0.000 0.489 632 A N 0.049 122.844 122.820 -0.043 0.000 1.892 632 A HA -0.330 3.990 4.320 0.000 0.000 0.218 632 A C 2.160 179.641 177.584 -0.171 0.000 1.188 632 A CA 2.864 54.774 52.037 -0.212 0.000 0.631 632 A CB -1.720 17.271 19.000 -0.014 0.000 0.822 632 A HN 0.412 nan 8.150 nan 0.000 0.447 633 S N -0.565 115.069 115.700 -0.111 0.000 2.370 633 S HA -0.219 4.251 4.470 0.000 0.000 0.226 633 S C 2.030 176.561 174.600 -0.114 0.000 1.033 633 S CA 1.963 60.113 58.200 -0.084 0.000 1.011 633 S CB -0.318 62.849 63.200 -0.055 0.000 0.852 633 S HN 0.634 nan 8.310 nan 0.000 0.457 634 K N 0.705 121.007 120.400 -0.164 0.000 2.062 634 K HA 0.091 4.411 4.320 0.000 0.000 0.205 634 K C 1.930 178.371 176.600 -0.265 0.000 1.051 634 K CA 1.251 57.432 56.287 -0.176 0.000 0.941 634 K CB -0.203 32.212 32.500 -0.141 0.000 0.719 634 K HN 0.424 nan 8.250 nan 0.000 0.440 635 N N -0.434 117.990 118.700 -0.459 0.000 2.463 635 N HA -0.014 4.726 4.740 0.000 0.000 0.181 635 N C -0.276 174.862 175.510 -0.620 0.000 1.078 635 N CA 0.660 53.352 53.050 -0.596 0.000 0.902 635 N CB 0.386 38.261 38.487 -1.020 0.000 0.970 635 N HN 0.091 nan 8.380 nan 0.000 0.451 636 Y N -0.015 120.102 120.300 -0.306 0.000 2.570 636 Y HA 0.210 4.760 4.550 0.000 0.000 0.345 636 Y C 1.003 176.819 175.900 -0.140 0.000 1.014 636 Y CA -1.023 56.960 58.100 -0.196 0.000 1.063 636 Y CB 1.402 39.752 38.460 -0.183 0.000 1.272 636 Y HN -0.229 nan 8.280 nan 0.000 0.477 637 D N 0.751 121.188 120.400 0.061 0.000 2.123 637 D HA -0.018 4.622 4.640 0.000 0.000 0.200 637 D C -0.352 175.954 176.300 0.011 0.000 0.976 637 D CA 1.655 55.663 54.000 0.014 0.000 0.831 637 D CB 0.429 41.236 40.800 0.012 0.000 0.974 637 D HN 0.234 nan 8.370 nan 0.000 0.469 638 L N 0.011 121.248 121.223 0.023 0.000 2.455 638 L HA 0.283 4.623 4.340 0.000 0.000 0.264 638 L C -1.351 175.481 176.870 -0.063 0.000 0.968 638 L CA -0.592 54.231 54.840 -0.028 0.000 0.827 638 L CB 2.889 44.919 42.059 -0.048 0.000 1.317 638 L HN -0.353 nan 8.230 nan 0.000 0.407 639 V N 4.741 124.605 119.914 -0.084 0.000 2.409 639 V HA 0.499 4.619 4.120 0.000 0.000 0.291 639 V C -0.596 175.440 176.094 -0.097 0.000 1.020 639 V CA -0.535 61.694 62.300 -0.119 0.000 0.848 639 V CB 1.588 33.349 31.823 -0.103 0.000 0.990 639 V HN 0.426 nan 8.190 nan 0.000 0.430 640 L N 6.092 127.249 121.223 -0.109 0.000 2.296 640 L HA 0.600 4.940 4.340 0.000 0.000 0.286 640 L C -0.386 176.463 176.870 -0.036 0.000 1.023 640 L CA 0.073 54.864 54.840 -0.081 0.000 0.812 640 L CB 1.628 43.617 42.059 -0.117 0.000 1.223 640 L HN 0.503 nan 8.230 nan 0.000 0.421 641 I N 2.442 123.011 120.570 -0.002 0.000 2.382 641 I HA 0.241 4.411 4.170 0.000 0.000 0.285 641 I C -0.628 175.518 176.117 0.048 0.000 1.007 641 I CA -0.652 60.676 61.300 0.047 0.000 1.142 641 I CB 1.566 39.627 38.000 0.103 0.000 1.289 641 I HN 0.481 nan 8.210 nan 0.000 0.453 642 D N 5.520 125.949 120.400 0.049 0.000 2.312 642 D HA 0.322 4.962 4.640 0.000 0.000 0.252 642 D C -0.104 176.236 176.300 0.067 0.000 1.150 642 D CA 0.133 54.162 54.000 0.047 0.000 0.870 642 D CB 1.030 41.849 40.800 0.032 0.000 1.153 642 D HN 0.614 nan 8.370 nan 0.000 0.457 643 T N 0.986 115.583 114.554 0.072 0.000 2.930 643 T HA 0.760 5.110 4.350 0.000 0.000 0.290 643 T C -2.688 172.059 174.700 0.079 0.000 1.052 643 T CA -2.055 60.093 62.100 0.079 0.000 1.017 643 T CB 1.688 70.614 68.868 0.096 0.000 1.137 643 T HN 0.087 nan 8.240 nan 0.000 0.511 644 P HA 0.369 nan 4.420 nan 0.000 0.276 644 P C -2.625 174.719 177.300 0.073 0.000 1.252 644 P CA -1.756 61.385 63.100 0.067 0.000 0.802 644 P CB -0.678 31.052 31.700 0.049 0.000 1.035 645 P HA 0.022 nan 4.420 nan 0.000 0.268 645 P C 0.834 178.160 177.300 0.044 0.000 1.204 645 P CA -0.002 63.138 63.100 0.068 0.000 0.768 645 P CB 0.538 32.271 31.700 0.054 0.000 0.842 646 I N 3.676 124.276 120.570 0.051 0.000 2.286 646 I HA -0.229 3.941 4.170 0.000 0.000 0.248 646 I C 1.814 177.883 176.117 -0.081 0.000 1.115 646 I CA 1.571 62.838 61.300 -0.054 0.000 1.392 646 I CB -0.598 37.297 38.000 -0.173 0.000 1.065 646 I HN 0.208 nan 8.210 nan 0.000 0.418 647 L N -0.058 121.144 121.223 -0.034 0.000 2.465 647 L HA 0.076 4.416 4.340 0.000 0.000 0.224 647 L C 2.227 179.082 176.870 -0.025 0.000 1.145 647 L CA 1.485 56.305 54.840 -0.033 0.000 0.834 647 L CB -1.120 40.932 42.059 -0.012 0.000 0.944 647 L HN 0.320 nan 8.230 nan 0.000 0.451 648 A N -1.255 121.557 122.820 -0.014 0.000 1.909 648 A HA 0.362 4.682 4.320 0.000 0.000 0.209 648 A C 0.675 178.250 177.584 -0.016 0.000 1.247 648 A CA 0.936 52.968 52.037 -0.008 0.000 0.660 648 A CB 0.095 19.099 19.000 0.007 0.000 0.910 648 A HN 0.083 nan 8.150 nan 0.000 0.465 649 V N -4.227 115.676 119.914 -0.019 0.000 3.007 649 V HA 0.606 4.726 4.120 0.000 0.000 0.311 649 V C 0.716 176.784 176.094 -0.043 0.000 1.120 649 V CA 0.276 62.560 62.300 -0.025 0.000 0.980 649 V CB 1.029 32.845 31.823 -0.012 0.000 1.033 649 V HN 0.212 nan 8.190 nan 0.000 0.429 650 T N 0.554 115.078 114.554 -0.050 0.000 3.007 650 T HA -0.103 4.247 4.350 0.000 0.000 0.270 650 T C 1.160 175.830 174.700 -0.050 0.000 1.107 650 T CA 2.185 64.245 62.100 -0.066 0.000 1.118 650 T CB -0.560 68.274 68.868 -0.058 0.000 0.889 650 T HN 0.971 nan 8.240 nan 0.000 0.506 651 D N 1.693 122.072 120.400 -0.035 0.000 2.268 651 D HA -0.214 4.426 4.640 0.000 0.000 0.189 651 D C 2.282 178.580 176.300 -0.003 0.000 1.010 651 D CA 1.817 55.797 54.000 -0.033 0.000 0.862 651 D CB -0.841 39.945 40.800 -0.024 0.000 0.943 651 D HN 0.554 nan 8.370 nan 0.000 0.451 652 A N 0.532 123.381 122.820 0.048 0.000 1.940 652 A HA -0.081 4.239 4.320 0.000 0.000 0.219 652 A C 2.289 180.011 177.584 0.228 0.000 1.176 652 A CA 2.638 54.769 52.037 0.157 0.000 0.631 652 A CB -0.893 18.262 19.000 0.259 0.000 0.814 652 A HN 0.288 nan 8.150 nan 0.000 0.446 653 A N -0.481 122.402 122.820 0.106 0.000 2.015 653 A HA 0.010 4.330 4.320 0.000 0.000 0.219 653 A C 2.049 179.681 177.584 0.080 0.000 1.163 653 A CA 1.401 53.493 52.037 0.091 0.000 0.646 653 A CB -0.527 18.415 19.000 -0.097 0.000 0.806 653 A HN 0.518 nan 8.150 nan 0.000 0.448 654 I N -0.731 119.862 120.570 0.038 0.000 2.233 654 I HA -0.156 4.014 4.170 0.000 0.000 0.243 654 I C 2.289 178.461 176.117 0.091 0.000 1.093 654 I CA 0.890 62.205 61.300 0.026 0.000 1.380 654 I CB -0.345 37.633 38.000 -0.037 0.000 1.067 654 I HN 0.120 nan 8.210 nan 0.000 0.413 655 V N 1.236 121.202 119.914 0.087 0.000 2.343 655 V HA -0.230 3.890 4.120 0.000 0.000 0.247 655 V C 2.628 178.899 176.094 0.294 0.000 1.051 655 V CA 2.131 64.573 62.300 0.236 0.000 1.036 655 V CB -1.640 30.274 31.823 0.152 0.000 0.654 655 V HN 0.599 nan 8.190 nan 0.000 0.451 656 G N -0.030 108.879 108.800 0.182 0.000 2.499 656 G HA2 -0.286 3.674 3.960 0.000 0.000 0.221 656 G HA3 -0.286 3.674 3.960 0.000 0.000 0.221 656 G C 1.712 176.632 174.900 0.034 0.000 1.109 656 G CA 0.838 46.008 45.100 0.117 0.000 0.749 656 G HN 0.487 nan 8.290 nan 0.000 0.568 657 R N -0.871 119.597 120.500 -0.053 0.000 2.148 657 R HA -0.011 4.329 4.340 0.000 0.000 0.227 657 R C 1.948 178.041 176.300 -0.345 0.000 1.103 657 R CA 1.325 57.277 56.100 -0.246 0.000 0.983 657 R CB -0.214 29.841 30.300 -0.408 0.000 0.874 657 R HN 0.559 nan 8.270 nan 0.000 0.451 658 H N -1.488 117.653 119.070 0.119 0.000 2.592 658 H HA 0.171 4.727 4.556 0.000 0.000 0.265 658 H C 0.196 175.551 175.328 0.044 0.000 0.955 658 H CA -0.250 55.853 56.048 0.091 0.000 1.175 658 H CB 0.551 30.394 29.762 0.135 0.000 1.433 658 H HN -0.100 nan 8.280 nan 0.000 0.537 659 V N 0.692 120.672 119.914 0.111 0.000 2.785 659 V HA 0.332 4.452 4.120 0.000 0.000 0.300 659 V C 1.300 177.389 176.094 -0.008 0.000 1.062 659 V CA 0.257 62.585 62.300 0.046 0.000 1.029 659 V CB 1.544 33.390 31.823 0.039 0.000 1.024 659 V HN 0.511 nan 8.190 nan 0.000 0.477 660 G N 3.092 111.874 108.800 -0.030 0.000 2.719 660 G HA2 0.187 4.147 3.960 0.000 0.000 0.211 660 G HA3 0.187 4.147 3.960 0.000 0.000 0.211 660 G C 0.376 175.229 174.900 -0.079 0.000 1.140 660 G CA 0.569 45.638 45.100 -0.052 0.000 0.790 660 G HN 0.668 nan 8.290 nan 0.000 0.529 661 T N 0.389 114.887 114.554 -0.092 0.000 2.971 661 T HA 0.541 4.891 4.350 0.000 0.000 0.304 661 T C -1.078 173.536 174.700 -0.144 0.000 1.038 661 T CA -0.357 61.665 62.100 -0.129 0.000 1.007 661 T CB 2.208 70.990 68.868 -0.143 0.000 1.055 661 T HN -0.060 nan 8.240 nan 0.000 0.451 662 T N 3.299 117.740 114.554 -0.188 0.000 2.824 662 T HA 0.714 5.064 4.350 0.000 0.000 0.282 662 T C -1.053 173.500 174.700 -0.245 0.000 0.993 662 T CA -0.646 61.315 62.100 -0.232 0.000 0.967 662 T CB 1.273 69.938 68.868 -0.339 0.000 0.960 662 T HN 0.216 nan 8.240 nan 0.000 0.441 663 L N 2.568 123.666 121.223 -0.208 0.000 2.381 663 L HA 0.665 5.005 4.340 0.000 0.000 0.268 663 L C -0.622 176.180 176.870 -0.113 0.000 0.997 663 L CA -0.663 54.075 54.840 -0.170 0.000 0.818 663 L CB 2.120 44.088 42.059 -0.152 0.000 1.310 663 L HN 0.675 nan 8.230 nan 0.000 0.416 664 M N 2.952 122.514 119.600 -0.064 0.000 2.311 664 M HA 0.604 5.084 4.480 0.000 0.000 0.325 664 M C -1.332 174.992 176.300 0.039 0.000 1.061 664 M CA -0.694 54.605 55.300 -0.001 0.000 0.957 664 M CB 1.643 34.257 32.600 0.023 0.000 1.646 664 M HN 0.282 nan 8.290 nan 0.000 0.434 665 V N 3.757 123.706 119.914 0.058 0.000 2.567 665 V HA 0.831 4.951 4.120 0.000 0.000 0.289 665 V C -0.119 176.017 176.094 0.071 0.000 1.049 665 V CA -0.551 61.791 62.300 0.070 0.000 0.969 665 V CB 1.290 33.163 31.823 0.082 0.000 0.995 665 V HN 0.909 nan 8.190 nan 0.000 0.471 666 A N 4.537 127.397 122.820 0.067 0.000 2.427 666 A HA 0.691 5.011 4.320 0.000 0.000 0.298 666 A C -0.422 177.197 177.584 0.057 0.000 1.036 666 A CA -0.795 51.276 52.037 0.057 0.000 0.701 666 A CB 1.163 20.194 19.000 0.052 0.000 1.250 666 A HN 0.804 nan 8.150 nan 0.000 0.412 667 R N 2.157 122.686 120.500 0.049 0.000 2.438 667 R HA 0.269 4.609 4.340 0.000 0.000 0.287 667 R C 0.766 177.104 176.300 0.063 0.000 1.077 667 R CA -0.306 55.829 56.100 0.058 0.000 1.034 667 R CB 0.208 30.536 30.300 0.047 0.000 0.993 667 R HN 0.857 nan 8.270 nan 0.000 0.459 668 Y N 3.976 124.241 120.300 -0.058 0.000 1.791 668 Y HA -0.347 4.203 4.550 0.000 0.000 0.180 668 Y C 1.395 177.242 175.900 -0.089 0.000 0.921 668 Y CA 2.561 60.588 58.100 -0.122 0.000 0.869 668 Y CB -0.512 37.793 38.460 -0.257 0.000 0.820 668 Y HN 0.701 nan 8.280 nan 0.000 0.600 669 A N -0.873 121.656 122.820 -0.486 0.000 2.359 669 A HA 0.361 4.681 4.320 0.000 0.000 0.240 669 A C 1.371 178.867 177.584 -0.148 0.000 1.306 669 A CA 0.660 52.422 52.037 -0.459 0.000 0.898 669 A CB -0.772 18.042 19.000 -0.310 0.000 0.956 669 A HN 0.355 nan 8.150 nan 0.000 0.497 670 V N -0.567 119.297 119.914 -0.084 0.000 2.870 670 V HA 0.023 4.143 4.120 0.000 0.000 0.232 670 V C 0.724 176.797 176.094 -0.035 0.000 1.161 670 V CA 0.424 62.704 62.300 -0.033 0.000 1.204 670 V CB -0.651 31.175 31.823 0.005 0.000 1.003 670 V HN 0.534 nan 8.190 nan 0.000 0.499 671 N N 1.334 120.018 118.700 -0.026 0.000 2.492 671 N HA 0.296 5.036 4.740 0.000 0.000 0.260 671 N C 0.033 175.521 175.510 -0.037 0.000 1.215 671 N CA 0.279 53.318 53.050 -0.018 0.000 0.923 671 N CB 0.750 39.239 38.487 0.003 0.000 1.092 671 N HN 0.584 nan 8.380 nan 0.000 0.448 672 T N -0.683 113.852 114.554 -0.032 0.000 2.927 672 T HA 0.192 4.542 4.350 0.000 0.000 0.281 672 T C 1.043 175.715 174.700 -0.046 0.000 0.998 672 T CA -0.860 61.213 62.100 -0.044 0.000 1.019 672 T CB 0.999 69.844 68.868 -0.038 0.000 1.061 672 T HN 0.336 nan 8.240 nan 0.000 0.518 673 L N 1.058 122.237 121.223 -0.073 0.000 2.083 673 L HA 0.097 4.437 4.340 0.000 0.000 0.209 673 L C 2.604 179.431 176.870 -0.072 0.000 1.083 673 L CA 1.829 56.609 54.840 -0.100 0.000 0.752 673 L CB -0.863 41.075 42.059 -0.201 0.000 0.899 673 L HN 0.873 nan 8.230 nan 0.000 0.433 674 K N -0.486 119.880 120.400 -0.056 0.000 2.032 674 K HA -0.223 4.097 4.320 0.000 0.000 0.209 674 K C 2.046 178.636 176.600 -0.016 0.000 1.048 674 K CA 1.927 58.195 56.287 -0.032 0.000 0.927 674 K CB -0.113 32.371 32.500 -0.025 0.000 0.712 674 K HN 0.479 nan 8.250 nan 0.000 0.441 675 E N -0.125 120.067 120.200 -0.014 0.000 2.058 675 E HA -0.201 4.149 4.350 0.000 0.000 0.194 675 E C 1.971 178.578 176.600 0.012 0.000 0.997 675 E CA 1.591 57.990 56.400 -0.002 0.000 0.801 675 E CB 0.016 29.715 29.700 -0.002 0.000 0.746 675 E HN 0.087 nan 8.360 nan 0.000 0.450 676 V N 1.458 121.379 119.914 0.012 0.000 2.287 676 V HA -0.283 3.837 4.120 0.000 0.000 0.248 676 V C 2.053 178.173 176.094 0.043 0.000 1.053 676 V CA 2.039 64.358 62.300 0.033 0.000 1.027 676 V CB -0.527 31.310 31.823 0.024 0.000 0.646 676 V HN 0.271 nan 8.190 nan 0.000 0.447 677 E N -0.087 120.128 120.200 0.024 0.000 2.085 677 E HA -0.208 4.143 4.350 0.000 0.000 0.194 677 E C 2.277 178.898 176.600 0.035 0.000 0.994 677 E CA 1.888 58.308 56.400 0.033 0.000 0.801 677 E CB -0.360 29.352 29.700 0.019 0.000 0.743 677 E HN 0.606 nan 8.360 nan 0.000 0.453 678 T N 0.706 115.271 114.554 0.019 0.000 2.708 678 T HA -0.134 4.216 4.350 0.000 0.000 0.266 678 T C 2.177 176.879 174.700 0.003 0.000 1.037 678 T CA 1.378 63.482 62.100 0.005 0.000 1.146 678 T CB -0.213 68.652 68.868 -0.005 0.000 0.865 678 T HN 0.058 nan 8.240 nan 0.000 0.435 679 S N 1.544 117.259 115.700 0.024 0.000 2.351 679 S HA -0.061 4.409 4.470 0.000 0.000 0.220 679 S C 1.984 176.658 174.600 0.124 0.000 1.035 679 S CA 0.845 59.071 58.200 0.043 0.000 1.031 679 S CB -0.545 62.722 63.200 0.111 0.000 0.928 679 S HN 0.157 nan 8.310 nan 0.000 0.433 680 L N 1.917 123.245 121.223 0.175 0.000 2.079 680 L HA -0.058 4.282 4.340 0.000 0.000 0.210 680 L C 2.463 179.426 176.870 0.155 0.000 1.081 680 L CA 1.421 56.389 54.840 0.214 0.000 0.752 680 L CB -1.743 40.395 42.059 0.133 0.000 0.896 680 L HN 0.230 nan 8.230 nan 0.000 0.433 681 S N -0.798 114.947 115.700 0.074 0.000 2.356 681 S HA -0.135 4.335 4.470 0.000 0.000 0.223 681 S C 1.986 176.589 174.600 0.006 0.000 1.032 681 S CA 0.774 58.997 58.200 0.038 0.000 1.005 681 S CB -0.132 63.078 63.200 0.016 0.000 0.867 681 S HN 0.381 nan 8.310 nan 0.000 0.449 682 R N 0.425 120.886 120.500 -0.066 0.000 2.117 682 R HA -0.062 4.278 4.340 0.000 0.000 0.243 682 R C 1.960 178.141 176.300 -0.199 0.000 1.143 682 R CA 1.269 57.264 56.100 -0.174 0.000 0.968 682 R CB -0.936 29.188 30.300 -0.293 0.000 0.863 682 R HN 0.456 nan 8.270 nan 0.000 0.444 683 F N 1.162 121.113 119.950 0.001 0.000 2.113 683 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 683 F C 2.399 178.197 175.800 -0.003 0.000 1.103 683 F CA 1.035 59.034 58.000 -0.001 0.000 1.248 683 F CB -0.137 38.864 39.000 0.000 0.000 0.999 683 F HN -0.028 nan 8.300 nan 0.000 0.475 684 E N -0.038 120.270 120.200 0.180 0.000 2.204 684 E HA -0.218 4.132 4.350 0.000 0.000 0.194 684 E C 1.926 178.562 176.600 0.059 0.000 0.989 684 E CA 0.682 57.143 56.400 0.101 0.000 0.824 684 E CB -0.306 29.443 29.700 0.081 0.000 0.756 684 E HN 0.398 nan 8.360 nan 0.000 0.477 685 Q N 0.020 119.843 119.800 0.038 0.000 2.291 685 Q HA -0.077 4.263 4.340 0.000 0.000 0.205 685 Q C 0.318 176.324 176.000 0.011 0.000 0.970 685 Q CA 1.006 56.816 55.803 0.011 0.000 0.876 685 Q CB 0.192 28.922 28.738 -0.013 0.000 0.935 685 Q HN 0.155 nan 8.270 nan 0.000 0.455 686 N N -1.173 117.542 118.700 0.026 0.000 2.234 686 N HA 0.177 4.917 4.740 0.000 0.000 0.227 686 N C -0.100 175.439 175.510 0.048 0.000 1.151 686 N CA 0.675 53.742 53.050 0.029 0.000 0.865 686 N CB 1.297 39.797 38.487 0.021 0.000 1.066 686 N HN 0.258 nan 8.380 nan 0.000 0.515 687 G N 0.835 109.666 108.800 0.051 0.000 2.225 687 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 687 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 687 G C -0.214 174.715 174.900 0.049 0.000 1.024 687 G CA 0.040 45.164 45.100 0.041 0.000 0.784 687 G HN 0.350 nan 8.290 nan 0.000 0.507 688 I N 1.611 122.241 120.570 0.100 0.000 2.306 688 I HA 0.331 4.501 4.170 0.000 0.000 0.288 688 I C -2.014 174.117 176.117 0.024 0.000 1.036 688 I CA -2.444 58.905 61.300 0.082 0.000 1.221 688 I CB 1.622 39.734 38.000 0.187 0.000 1.385 688 I HN -0.136 nan 8.210 nan 0.000 0.472 689 P HA 0.154 nan 4.420 nan 0.000 0.281 689 P C -0.691 176.536 177.300 -0.121 0.000 1.252 689 P CA -0.244 62.827 63.100 -0.049 0.000 0.778 689 P CB 0.908 32.582 31.700 -0.043 0.000 0.895 690 V N 4.983 124.826 119.914 -0.117 0.000 2.328 690 V HA 0.154 4.274 4.120 0.000 0.000 0.278 690 V C 1.617 177.645 176.094 -0.110 0.000 1.021 690 V CA -0.253 61.943 62.300 -0.175 0.000 0.838 690 V CB 1.176 32.886 31.823 -0.189 0.000 0.999 690 V HN 0.433 nan 8.190 nan 0.000 0.447 691 K N 3.796 124.099 120.400 -0.161 0.000 2.103 691 K HA 0.089 4.409 4.320 0.000 0.000 0.207 691 K C 0.807 177.361 176.600 -0.077 0.000 1.048 691 K CA 1.557 57.743 56.287 -0.168 0.000 0.930 691 K CB -0.166 32.126 32.500 -0.348 0.000 0.716 691 K HN 0.959 nan 8.250 nan 0.000 0.444 692 G N -2.464 106.280 108.800 -0.094 0.000 2.428 692 G HA2 0.393 4.353 3.960 0.000 0.000 0.304 692 G HA3 0.393 4.353 3.960 0.000 0.000 0.304 692 G C -1.817 173.121 174.900 0.065 0.000 1.303 692 G CA -0.542 44.623 45.100 0.110 0.000 0.825 692 G HN -0.104 nan 8.290 nan 0.000 0.484 693 V N 0.252 120.250 119.914 0.139 0.000 2.680 693 V HA 0.625 4.745 4.120 0.000 0.000 0.309 693 V C -0.436 175.732 176.094 0.124 0.000 1.052 693 V CA -0.590 61.770 62.300 0.101 0.000 0.908 693 V CB 1.698 33.575 31.823 0.089 0.000 1.001 693 V HN 0.601 nan 8.190 nan 0.000 0.431 694 I N 4.452 125.079 120.570 0.094 0.000 2.362 694 I HA 0.391 4.561 4.170 0.000 0.000 0.289 694 I C -0.437 175.728 176.117 0.081 0.000 0.994 694 I CA -0.270 61.089 61.300 0.097 0.000 1.158 694 I CB 1.586 39.638 38.000 0.088 0.000 1.315 694 I HN 0.383 nan 8.210 nan 0.000 0.451 695 L N 6.762 128.027 121.223 0.070 0.000 2.282 695 L HA 0.311 4.651 4.340 0.000 0.000 0.287 695 L C -0.031 176.853 176.870 0.023 0.000 1.075 695 L CA -0.151 54.722 54.840 0.054 0.000 0.839 695 L CB 0.249 42.338 42.059 0.050 0.000 1.219 695 L HN 0.587 nan 8.230 nan 0.000 0.434 696 N N 0.756 119.482 118.700 0.042 0.000 2.476 696 N HA 0.225 4.965 4.740 0.000 0.000 0.275 696 N C 0.278 175.784 175.510 -0.008 0.000 1.190 696 N CA -0.018 53.048 53.050 0.026 0.000 0.977 696 N CB 1.324 39.846 38.487 0.059 0.000 1.200 696 N HN 0.428 nan 8.380 nan 0.000 0.515 697 S N -0.397 115.271 115.700 -0.053 0.000 3.614 697 S HA -0.174 4.296 4.470 0.000 0.000 0.360 697 S C 0.080 174.642 174.600 -0.064 0.000 1.023 697 S CA 0.188 58.365 58.200 -0.040 0.000 1.114 697 S CB -1.716 61.494 63.200 0.017 0.000 0.907 697 S HN 0.407 nan 8.310 nan 0.000 0.470 698 I N 1.976 122.319 120.570 -0.378 0.000 2.575 698 I HA 0.412 4.582 4.170 0.000 0.000 0.285 698 I C 0.457 176.106 176.117 -0.781 0.000 1.085 698 I CA -0.070 60.628 61.300 -1.002 0.000 1.403 698 I CB 0.514 37.722 38.000 -1.321 0.000 1.409 698 I HN 0.356 nan 8.210 nan 0.000 0.557 699 F N 3.012 122.521 119.950 -0.735 0.000 2.576 699 F HA 0.668 5.195 4.527 0.000 0.000 0.313 699 F C -0.242 175.403 175.800 -0.258 0.000 1.078 699 F CA -1.392 56.402 58.000 -0.344 0.000 0.921 699 F CB 0.818 39.739 39.000 -0.133 0.000 1.232 699 F HN 0.226 nan 8.300 nan 0.000 0.459 700 R N 2.238 122.820 120.500 0.137 0.000 2.491 700 R HA 0.363 4.703 4.340 0.000 0.000 0.283 700 R C 0.481 176.839 176.300 0.098 0.000 1.072 700 R CA -0.096 56.061 56.100 0.096 0.000 1.048 700 R CB 1.002 31.365 30.300 0.104 0.000 0.983 700 R HN 0.853 nan 8.270 nan 0.000 0.450 701 R N 1.804 122.269 120.500 -0.060 0.000 2.006 701 R HA 0.284 4.624 4.340 0.000 0.000 0.181 701 R C -0.035 176.272 176.300 0.010 0.000 1.617 701 R CA 0.137 56.188 56.100 -0.081 0.000 1.276 701 R CB 0.100 30.082 30.300 -0.529 0.000 1.107 701 R HN 0.520 nan 8.270 nan 0.000 0.474 702 A N 0.932 123.783 122.820 0.052 0.000 2.290 702 A HA 0.515 4.835 4.320 0.000 0.000 0.310 702 A C -0.069 177.579 177.584 0.107 0.000 1.202 702 A CA -0.503 51.636 52.037 0.169 0.000 0.837 702 A CB 1.275 20.485 19.000 0.350 0.000 1.139 702 A HN 0.288 nan 8.150 nan 0.000 0.509 703 S N 1.320 117.063 115.700 0.071 0.000 3.224 703 S HA 0.620 5.090 4.470 0.000 0.000 0.171 703 S C 1.757 176.372 174.600 0.025 0.000 0.846 703 S CA 0.676 58.901 58.200 0.042 0.000 1.328 703 S CB -0.411 62.799 63.200 0.016 0.000 0.614 703 S HN 2.236 nan 8.310 nan 0.000 0.578 704 A N -0.146 122.621 122.820 -0.088 0.000 1.699 704 A HA -0.234 4.086 4.320 0.000 0.000 0.227 704 A C 1.014 178.202 177.584 -0.658 0.000 0.493 704 A CA 2.071 53.899 52.037 -0.348 0.000 1.113 704 A CB -1.999 16.844 19.000 -0.261 0.000 1.450 704 A HN 0.766 nan 8.150 nan 0.000 0.714 705 Y N -1.379 119.004 120.300 0.139 0.000 2.729 705 Y HA 0.525 5.075 4.550 0.000 0.000 0.266 705 Y C 0.572 176.628 175.900 0.260 0.000 1.064 705 Y CA 0.420 58.631 58.100 0.185 0.000 1.251 705 Y CB 0.834 39.393 38.460 0.165 0.000 1.379 705 Y HN 0.496 nan 8.280 nan 0.000 0.569 706 Q N 1.227 121.171 119.800 0.239 0.000 2.320 706 Q HA -0.126 4.214 4.340 0.000 0.000 0.285 706 Q C -1.421 174.567 176.000 -0.019 0.000 1.316 706 Q CA 0.223 56.070 55.803 0.073 0.000 0.645 706 Q CB -1.184 27.496 28.738 -0.097 0.000 1.039 706 Q HN 0.395 nan 8.270 nan 0.000 0.357 707 D N -1.287 119.132 120.400 0.033 0.000 2.478 707 D HA 0.276 4.916 4.640 0.000 0.000 0.269 707 D C 0.945 177.224 176.300 -0.035 0.000 1.232 707 D CA -0.310 53.679 54.000 -0.019 0.000 1.059 707 D CB 0.482 41.408 40.800 0.211 0.000 1.104 707 D HN 0.237 nan 8.370 nan 0.000 0.566 708 Y N -0.426 119.827 120.300 -0.078 0.000 2.144 708 Y HA 0.030 4.580 4.550 0.000 0.000 0.272 708 Y C 2.322 178.106 175.900 -0.193 0.000 1.092 708 Y CA 0.351 58.410 58.100 -0.068 0.000 1.080 708 Y CB -0.311 38.154 38.460 0.008 0.000 1.003 708 Y HN 0.432 nan 8.280 nan 0.000 0.477 709 G N -1.553 107.255 108.800 0.012 0.000 2.595 709 G HA2 -0.106 3.854 3.960 0.000 0.000 0.213 709 G HA3 -0.106 3.854 3.960 0.000 0.000 0.213 709 G C -0.250 174.469 174.900 -0.301 0.000 1.141 709 G CA -0.087 44.963 45.100 -0.084 0.000 0.806 709 G HN 0.363 nan 8.290 nan 0.000 0.530 710 Y N 0.813 120.826 120.300 -0.478 0.000 2.323 710 Y HA 0.627 5.177 4.550 -0.000 0.000 0.331 710 Y C -1.541 173.969 175.900 -0.649 0.000 1.092 710 Y CA -1.860 55.973 58.100 -0.446 0.000 1.150 710 Y CB 0.873 39.117 38.460 -0.361 0.000 1.200 710 Y HN 0.055 nan 8.280 nan 0.000 0.472 711 Y N 3.746 123.614 120.300 -0.721 0.000 2.373 711 Y HA 0.479 5.029 4.550 -0.000 0.000 0.336 711 Y C -0.688 174.618 175.900 -0.989 0.000 0.979 711 Y CA -1.121 56.507 58.100 -0.787 0.000 1.080 711 Y CB 1.919 40.188 38.460 -0.319 0.000 1.190 711 Y HN 0.632 nan 8.280 nan 0.000 0.446 712 E N 2.339 121.948 120.200 -0.984 0.000 2.260 712 E HA 0.435 4.785 4.350 0.000 0.000 0.266 712 E C -1.912 174.348 176.600 -0.566 0.000 0.887 712 E CA -0.754 55.283 56.400 -0.604 0.000 0.777 712 E CB 1.317 30.871 29.700 -0.244 0.000 1.205 712 E HN 0.591 nan 8.360 nan 0.000 0.414 713 Y N 1.700 122.002 120.300 0.004 0.000 2.330 713 Y HA 0.238 4.788 4.550 -0.000 0.000 0.336 713 Y C 0.235 176.192 175.900 0.095 0.000 1.036 713 Y CA -0.689 57.443 58.100 0.054 0.000 1.125 713 Y CB 1.453 39.949 38.460 0.059 0.000 1.194 713 Y HN 0.457 nan 8.280 nan 0.000 0.469 714 E N 2.867 123.206 120.200 0.230 0.000 2.261 714 E HA -0.007 4.343 4.350 0.000 0.000 0.308 714 E C -0.955 175.755 176.600 0.184 0.000 1.400 714 E CA -0.263 56.237 56.400 0.166 0.000 1.542 714 E CB -0.165 29.598 29.700 0.106 0.000 1.369 714 E HN 0.555 nan 8.360 nan 0.000 0.493 715 Y N 2.554 122.901 120.300 0.078 0.000 3.096 715 Y HA -0.048 4.502 4.550 0.000 0.000 0.377 715 Y C 0.107 176.027 175.900 0.033 0.000 1.107 715 Y CA -0.212 57.918 58.100 0.050 0.000 2.045 715 Y CB -0.219 38.268 38.460 0.045 0.000 2.203 715 Y HN -0.059 nan 8.280 nan 0.000 0.408 716 K N 1.631 122.030 120.400 -0.001 0.000 2.412 716 K HA 0.084 4.404 4.320 0.000 0.000 0.284 716 K C 0.774 177.328 176.600 -0.077 0.000 1.046 716 K CA 0.032 56.311 56.287 -0.014 0.000 0.999 716 K CB 0.706 33.203 32.500 -0.004 0.000 0.941 716 K HN 0.398 nan 8.250 nan 0.000 0.474 717 S N 0.000 115.679 115.700 -0.035 0.000 2.498 717 S HA 0.000 4.470 4.470 0.000 0.000 0.327 717 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 717 S CB 0.000 63.200 63.200 0.000 0.000 0.593 717 S HN 0.000 nan 8.310 nan 0.000 0.517