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 3e20_1_A DATA FIRST_RESID 467 DATA SEQUENCE APFIMPIASK YKDLGTILEG KIEAGSIKKN SNVLVMPINQ TLEVTAIYDE DATA SEQUENCE ADEEISSSIC GDQVRLRVRG DDSDVQTGYV LTSTKNPVHA TTRFIAQIAI DATA SEQUENCE LELPSILTTG YSCVMHIHTA VEEVSFAKLL HKLDKTNRKS KKPPMFATKG DATA SEQUENCE MKIIAELETQ TPVCMERFED YQYMGRFTLR DQGTTVAVGK VVKILD 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 467 A HA 0.000 nan 4.320 nan 0.000 0.244 467 A C 0.000 177.650 177.584 0.109 0.000 1.274 467 A CA 0.000 52.113 52.037 0.126 0.000 0.836 467 A CB 0.000 19.058 19.000 0.096 0.000 0.831 468 P HA 0.692 nan 4.420 nan 0.000 0.290 468 P C -0.619 176.732 177.300 0.085 0.000 1.283 468 P CA -0.659 62.493 63.100 0.087 0.000 0.869 468 P CB 0.611 32.346 31.700 0.058 0.000 1.100 469 F N 2.187 122.115 119.950 -0.036 0.000 2.484 469 F HA 0.415 4.942 4.527 0.000 0.000 0.360 469 F C -0.305 175.447 175.800 -0.080 0.000 1.101 469 F CA -0.216 57.754 58.000 -0.050 0.000 1.251 469 F CB 0.171 39.148 39.000 -0.038 0.000 1.132 469 F HN 0.111 nan 8.300 nan 0.000 0.570 470 I N 8.352 128.387 120.570 -0.891 0.000 2.571 470 I HA 0.285 4.455 4.170 0.000 0.000 0.286 470 I C -1.030 174.592 176.117 -0.824 0.000 1.134 470 I CA -0.465 60.390 61.300 -0.741 0.000 1.052 470 I CB 1.831 39.546 38.000 -0.474 0.000 1.237 470 I HN 0.608 nan 8.210 nan 0.000 0.435 471 M N 8.573 127.737 119.600 -0.727 0.000 2.098 471 M HA 0.424 4.904 4.480 0.000 0.000 0.265 471 M C -2.906 173.253 176.300 -0.235 0.000 0.940 471 M CA -1.333 53.709 55.300 -0.430 0.000 1.007 471 M CB 2.401 34.785 32.600 -0.360 0.000 1.823 471 M HN 0.072 nan 8.290 nan 0.000 0.453 472 P HA 0.174 nan 4.420 nan 0.000 0.270 472 P C -0.509 176.748 177.300 -0.072 0.000 1.242 472 P CA 0.167 63.142 63.100 -0.208 0.000 0.768 472 P CB 0.071 31.585 31.700 -0.309 0.000 0.820 473 I N 2.618 123.171 120.570 -0.028 0.000 2.769 473 I HA -0.089 4.081 4.170 0.000 0.000 0.285 473 I C 1.510 177.643 176.117 0.026 0.000 1.173 473 I CA 0.367 61.678 61.300 0.019 0.000 1.389 473 I CB 0.343 38.366 38.000 0.040 0.000 1.404 473 I HN 0.426 nan 8.210 nan 0.000 0.544 474 A N 4.648 127.494 122.820 0.043 0.000 1.997 474 A HA 0.198 4.518 4.320 0.000 0.000 0.212 474 A C 0.911 178.526 177.584 0.052 0.000 1.178 474 A CA 0.576 52.645 52.037 0.052 0.000 0.698 474 A CB 0.231 19.267 19.000 0.059 0.000 0.842 474 A HN 0.616 nan 8.150 nan 0.000 0.458 475 S N -1.042 114.701 115.700 0.071 0.000 2.546 475 S HA 0.575 5.045 4.470 0.000 0.000 0.274 475 S C -0.864 173.818 174.600 0.138 0.000 1.121 475 S CA -0.757 57.502 58.200 0.097 0.000 0.887 475 S CB 1.976 65.242 63.200 0.111 0.000 1.094 475 S HN 0.413 nan 8.310 nan 0.000 0.474 476 K N 1.932 122.426 120.400 0.156 0.000 2.535 476 K HA 0.560 4.880 4.320 0.000 0.000 0.250 476 K C -2.060 174.683 176.600 0.238 0.000 0.948 476 K CA -0.622 55.752 56.287 0.145 0.000 0.796 476 K CB 1.325 33.858 32.500 0.056 0.000 1.216 476 K HN 0.831 nan 8.250 nan 0.000 0.432 477 Y N 0.746 121.050 120.300 0.007 0.000 2.581 477 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 477 Y C -1.020 174.883 175.900 0.006 0.000 1.108 477 Y CA -1.319 56.783 58.100 0.003 0.000 1.033 477 Y CB 1.114 39.573 38.460 -0.001 0.000 1.318 477 Y HN 0.204 nan 8.280 nan 0.000 0.459 478 K N 1.063 121.481 120.400 0.030 0.000 2.209 478 K HA 0.425 4.745 4.320 0.000 0.000 0.238 478 K C -1.192 175.406 176.600 -0.002 0.000 1.028 478 K CA -0.534 55.727 56.287 -0.043 0.000 0.935 478 K CB 0.849 33.350 32.500 0.002 0.000 1.162 478 K HN 0.946 nan 8.250 nan 0.000 0.485 479 D N 0.321 120.708 120.400 -0.021 0.000 3.440 479 D HA -0.023 4.617 4.640 0.000 0.000 0.120 479 D C -1.374 174.915 176.300 -0.018 0.000 0.836 479 D CA -0.253 53.753 54.000 0.009 0.000 2.013 479 D CB -0.814 40.022 40.800 0.059 0.000 0.724 479 D HN 0.405 nan 8.370 nan 0.000 0.909 480 L N 1.281 122.498 121.223 -0.010 0.000 3.887 480 L HA 0.077 4.417 4.340 0.000 0.000 0.546 480 L C 0.925 177.780 176.870 -0.025 0.000 1.196 480 L CA 2.019 56.851 54.840 -0.012 0.000 0.777 480 L CB -1.419 40.636 42.059 -0.006 0.000 1.346 480 L HN 1.074 nan 8.230 nan 0.000 0.810 481 G N -0.705 108.075 108.800 -0.034 0.000 2.640 481 G HA2 0.116 4.076 3.960 0.000 0.000 0.686 481 G HA3 0.116 4.076 3.960 0.000 0.000 0.686 481 G C -0.313 174.533 174.900 -0.091 0.000 1.229 481 G CA -0.645 44.427 45.100 -0.046 0.000 0.796 481 G HN 0.342 nan 8.290 nan 0.000 0.654 482 T N 2.106 116.608 114.554 -0.087 0.000 2.897 482 T HA 0.585 4.935 4.350 0.000 0.000 0.294 482 T C 0.547 175.133 174.700 -0.191 0.000 1.004 482 T CA -0.240 61.781 62.100 -0.132 0.000 1.106 482 T CB 1.192 70.018 68.868 -0.071 0.000 0.949 482 T HN 0.520 nan 8.240 nan 0.000 0.520 483 I N 3.835 124.189 120.570 -0.360 0.000 2.420 483 I HA 0.321 4.491 4.170 0.000 0.000 0.282 483 I C -0.286 175.706 176.117 -0.208 0.000 1.019 483 I CA -0.665 60.411 61.300 -0.374 0.000 1.130 483 I CB 1.079 38.611 38.000 -0.781 0.000 1.262 483 I HN 0.514 nan 8.210 nan 0.000 0.454 484 L N 6.304 127.498 121.223 -0.049 0.000 2.312 484 L HA 0.454 4.794 4.340 0.000 0.000 0.281 484 L C 0.110 177.025 176.870 0.075 0.000 1.070 484 L CA -0.570 54.288 54.840 0.031 0.000 0.805 484 L CB 1.245 43.330 42.059 0.043 0.000 1.174 484 L HN 0.575 nan 8.230 nan 0.000 0.434 485 E N 2.037 122.301 120.200 0.108 0.000 2.293 485 E HA 0.865 5.215 4.350 0.000 0.000 0.270 485 E C -0.630 176.022 176.600 0.087 0.000 0.879 485 E CA -0.624 55.847 56.400 0.117 0.000 0.756 485 E CB 2.307 32.105 29.700 0.163 0.000 1.208 485 E HN 0.621 nan 8.360 nan 0.000 0.428 486 G N 1.384 110.228 108.800 0.073 0.000 2.561 486 G HA2 0.462 4.422 3.960 0.000 0.000 0.310 486 G HA3 0.462 4.422 3.960 0.000 0.000 0.310 486 G C -1.586 173.332 174.900 0.030 0.000 1.292 486 G CA -0.887 44.240 45.100 0.044 0.000 0.811 486 G HN 0.602 nan 8.290 nan 0.000 0.482 487 K N 0.547 120.944 120.400 -0.005 0.000 2.502 487 K HA 0.555 4.875 4.320 0.000 0.000 0.254 487 K C -0.304 176.258 176.600 -0.064 0.000 0.947 487 K CA -0.732 55.538 56.287 -0.028 0.000 0.834 487 K CB 1.125 33.588 32.500 -0.062 0.000 1.112 487 K HN 0.399 nan 8.250 nan 0.000 0.427 488 I N 4.796 125.347 120.570 -0.032 0.000 2.752 488 I HA -0.082 4.088 4.170 0.000 0.000 0.286 488 I C 0.991 177.045 176.117 -0.105 0.000 1.180 488 I CA 0.268 61.527 61.300 -0.070 0.000 1.404 488 I CB 0.565 38.609 38.000 0.075 0.000 1.389 488 I HN 0.715 nan 8.210 nan 0.000 0.549 489 E N 5.354 125.452 120.200 -0.170 0.000 2.452 489 E HA 0.299 4.649 4.350 0.000 0.000 0.197 489 E C 0.208 176.745 176.600 -0.105 0.000 1.022 489 E CA 0.115 56.439 56.400 -0.127 0.000 0.890 489 E CB 0.809 30.462 29.700 -0.079 0.000 0.918 489 E HN 0.735 nan 8.360 nan 0.000 0.496 490 A N -0.309 122.424 122.820 -0.146 0.000 2.582 490 A HA 0.573 4.893 4.320 0.000 0.000 0.297 490 A C 0.156 177.732 177.584 -0.014 0.000 1.059 490 A CA -0.114 51.878 52.037 -0.075 0.000 0.705 490 A CB 0.878 19.779 19.000 -0.164 0.000 1.279 490 A HN 0.188 nan 8.150 nan 0.000 0.404 491 G N 0.401 109.249 108.800 0.081 0.000 2.693 491 G HA2 0.440 4.400 3.960 0.000 0.000 0.226 491 G HA3 0.440 4.400 3.960 0.000 0.000 0.226 491 G C 0.118 175.152 174.900 0.223 0.000 1.354 491 G CA 0.333 45.529 45.100 0.160 0.000 0.873 491 G HN 2.673 nan 8.290 nan 0.000 0.562 492 S N -1.592 114.239 115.700 0.217 0.000 2.661 492 S HA 0.805 5.275 4.470 0.000 0.000 0.285 492 S C -0.932 173.606 174.600 -0.103 0.000 1.138 492 S CA -0.173 58.098 58.200 0.119 0.000 0.855 492 S CB 2.463 65.684 63.200 0.036 0.000 1.136 492 S HN 2.127 nan 8.310 nan 0.000 0.484 493 I N 0.378 120.809 120.570 -0.232 0.000 2.569 493 I HA 0.553 4.723 4.170 0.000 0.000 0.290 493 I C -1.173 174.794 176.117 -0.251 0.000 1.088 493 I CA -0.684 60.332 61.300 -0.473 0.000 1.047 493 I CB 1.846 39.342 38.000 -0.841 0.000 1.237 493 I HN 0.759 nan 8.210 nan 0.000 0.421 494 K N 5.554 125.821 120.400 -0.223 0.000 2.156 494 K HA 0.369 4.689 4.320 0.000 0.000 0.250 494 K C -0.606 175.905 176.600 -0.147 0.000 0.955 494 K CA -1.051 55.146 56.287 -0.149 0.000 0.855 494 K CB 1.753 34.186 32.500 -0.113 0.000 1.101 494 K HN 0.615 nan 8.250 nan 0.000 0.434 495 K N 2.344 122.670 120.400 -0.124 0.000 2.489 495 K HA -0.120 4.201 4.320 0.000 0.000 0.278 495 K C -0.492 176.049 176.600 -0.098 0.000 1.000 495 K CA 0.398 56.615 56.287 -0.117 0.000 1.012 495 K CB 0.155 32.589 32.500 -0.111 0.000 0.903 495 K HN 0.564 nan 8.250 nan 0.000 0.485 496 N N 1.676 120.321 118.700 -0.091 0.000 2.746 496 N HA -0.144 4.596 4.740 0.000 0.000 0.250 496 N C -1.536 173.927 175.510 -0.078 0.000 1.055 496 N CA 1.125 54.132 53.050 -0.073 0.000 0.699 496 N CB -1.330 37.121 38.487 -0.059 0.000 0.919 496 N HN 0.520 nan 8.380 nan 0.000 0.548 497 S N 0.005 115.648 115.700 -0.096 0.000 2.677 497 S HA 0.547 5.017 4.470 0.000 0.000 0.304 497 S C 0.059 174.607 174.600 -0.087 0.000 1.108 497 S CA -0.805 57.334 58.200 -0.102 0.000 0.944 497 S CB 1.745 64.853 63.200 -0.152 0.000 1.127 497 S HN 0.216 nan 8.310 nan 0.000 0.511 498 N N 1.817 120.473 118.700 -0.074 0.000 2.444 498 N HA 0.472 5.212 4.740 0.000 0.000 0.262 498 N C -0.545 174.939 175.510 -0.043 0.000 0.974 498 N CA -0.388 52.632 53.050 -0.050 0.000 0.933 498 N CB 1.418 39.885 38.487 -0.034 0.000 1.137 498 N HN 0.497 nan 8.380 nan 0.000 0.498 499 V N 0.219 120.118 119.914 -0.024 0.000 2.966 499 V HA 0.662 4.782 4.120 0.000 0.000 0.317 499 V C -0.202 175.915 176.094 0.037 0.000 1.070 499 V CA -0.937 61.380 62.300 0.029 0.000 1.008 499 V CB 1.692 33.562 31.823 0.078 0.000 1.070 499 V HN 0.382 nan 8.190 nan 0.000 0.457 500 L N 2.719 123.975 121.223 0.056 0.000 2.322 500 L HA 0.654 4.994 4.340 0.000 0.000 0.281 500 L C -0.355 176.527 176.870 0.020 0.000 1.014 500 L CA -0.212 54.641 54.840 0.022 0.000 0.815 500 L CB 1.848 43.909 42.059 0.004 0.000 1.247 500 L HN 0.652 nan 8.230 nan 0.000 0.421 501 V N 6.356 126.272 119.914 0.002 0.000 2.353 501 V HA 0.332 4.452 4.120 0.000 0.000 0.264 501 V C 0.389 176.429 176.094 -0.090 0.000 1.049 501 V CA -0.364 61.932 62.300 -0.007 0.000 0.896 501 V CB 0.712 32.551 31.823 0.026 0.000 1.025 501 V HN 0.665 nan 8.190 nan 0.000 0.475 502 M N 7.990 127.529 119.600 -0.100 0.000 2.409 502 M HA 0.411 4.891 4.480 0.000 0.000 0.329 502 M C -1.531 174.585 176.300 -0.306 0.000 1.180 502 M CA -2.712 52.488 55.300 -0.167 0.000 1.053 502 M CB 1.643 34.183 32.600 -0.101 0.000 1.586 502 M HN 0.243 nan 8.290 nan 0.000 0.461 503 P HA 0.099 nan 4.420 nan 0.000 0.251 503 P C 1.117 178.249 177.300 -0.280 0.000 1.223 503 P CA 0.587 63.523 63.100 -0.273 0.000 0.796 503 P CB -0.221 31.355 31.700 -0.205 0.000 1.068 504 I N -3.224 117.095 120.570 -0.418 0.000 3.164 504 I HA -0.049 4.121 4.170 0.000 0.000 0.278 504 I C 0.341 176.372 176.117 -0.144 0.000 1.320 504 I CA 0.740 61.883 61.300 -0.262 0.000 1.422 504 I CB -1.635 36.211 38.000 -0.257 0.000 1.066 504 I HN -0.134 nan 8.210 nan 0.000 0.503 505 N N 1.244 119.864 118.700 -0.133 0.000 2.725 505 N HA -0.278 4.462 4.740 0.000 0.000 0.249 505 N C 0.128 175.605 175.510 -0.055 0.000 1.103 505 N CA 1.044 54.046 53.050 -0.080 0.000 0.707 505 N CB -1.126 37.322 38.487 -0.066 0.000 1.043 505 N HN 0.800 nan 8.380 nan 0.000 0.553 506 Q N -0.159 119.610 119.800 -0.052 0.000 2.293 506 Q HA 0.380 4.720 4.340 0.000 0.000 0.251 506 Q C -0.644 175.348 176.000 -0.013 0.000 0.930 506 Q CA 0.111 55.900 55.803 -0.023 0.000 0.893 506 Q CB 0.876 29.610 28.738 -0.006 0.000 1.215 506 Q HN 0.271 nan 8.270 nan 0.000 0.425 507 T N 4.505 119.054 114.554 -0.008 0.000 2.829 507 T HA 0.614 4.964 4.350 0.000 0.000 0.282 507 T C -0.511 174.189 174.700 -0.000 0.000 0.990 507 T CA -0.596 61.502 62.100 -0.005 0.000 1.028 507 T CB 0.445 69.308 68.868 -0.009 0.000 0.951 507 T HN 0.493 nan 8.240 nan 0.000 0.460 508 L N 1.691 122.915 121.223 0.003 0.000 2.350 508 L HA 0.583 4.923 4.340 0.000 0.000 0.260 508 L C -0.027 176.837 176.870 -0.009 0.000 1.015 508 L CA -1.049 53.792 54.840 0.001 0.000 0.821 508 L CB 2.417 44.483 42.059 0.012 0.000 1.370 508 L HN 0.589 nan 8.230 nan 0.000 0.416 509 E N 0.813 121.004 120.200 -0.015 0.000 2.191 509 E HA 0.450 4.800 4.350 0.000 0.000 0.278 509 E C -1.558 175.023 176.600 -0.032 0.000 0.972 509 E CA -0.660 55.724 56.400 -0.027 0.000 0.804 509 E CB 2.064 31.748 29.700 -0.026 0.000 1.110 509 E HN 0.299 nan 8.360 nan 0.000 0.394 510 V N 4.253 124.136 119.914 -0.051 0.000 2.364 510 V HA 0.139 4.259 4.120 0.000 0.000 0.272 510 V C 0.959 177.013 176.094 -0.067 0.000 1.036 510 V CA -0.061 62.203 62.300 -0.061 0.000 0.880 510 V CB 1.096 32.862 31.823 -0.095 0.000 0.991 510 V HN 0.917 nan 8.190 nan 0.000 0.460 511 T N 0.732 115.253 114.554 -0.055 0.000 3.085 511 T HA 0.694 5.044 4.350 0.000 0.000 0.264 511 T C 0.146 174.798 174.700 -0.080 0.000 1.019 511 T CA 0.357 62.425 62.100 -0.055 0.000 0.910 511 T CB 0.439 69.291 68.868 -0.028 0.000 1.059 511 T HN 1.141 nan 8.240 nan 0.000 0.542 512 A N 0.595 123.341 122.820 -0.123 0.000 2.585 512 A HA 0.624 4.944 4.320 0.000 0.000 0.299 512 A C -1.981 175.402 177.584 -0.334 0.000 1.047 512 A CA -0.943 50.935 52.037 -0.266 0.000 0.723 512 A CB 0.525 19.368 19.000 -0.262 0.000 1.275 512 A HN 0.273 nan 8.150 nan 0.000 0.408 513 I N 1.472 121.763 120.570 -0.466 0.000 2.465 513 I HA 0.603 4.773 4.170 0.000 0.000 0.291 513 I C -1.198 174.611 176.117 -0.515 0.000 1.014 513 I CA -0.241 60.855 61.300 -0.339 0.000 1.093 513 I CB 1.711 39.605 38.000 -0.175 0.000 1.267 513 I HN 0.563 nan 8.210 nan 0.000 0.431 514 Y N 3.688 123.995 120.300 0.011 0.000 2.361 514 Y HA 0.431 4.981 4.550 0.000 0.000 0.337 514 Y C -0.086 175.828 175.900 0.023 0.000 0.965 514 Y CA -1.263 56.847 58.100 0.016 0.000 1.091 514 Y CB 1.250 39.723 38.460 0.022 0.000 1.182 514 Y HN 0.619 nan 8.280 nan 0.000 0.450 515 D N 0.394 120.884 120.400 0.150 0.000 2.447 515 D HA 0.067 4.707 4.640 0.000 0.000 0.265 515 D C 0.627 176.984 176.300 0.095 0.000 1.250 515 D CA -0.402 53.655 54.000 0.095 0.000 1.046 515 D CB 0.649 41.484 40.800 0.059 0.000 1.095 515 D HN 0.628 nan 8.370 nan 0.000 0.555 516 E N -0.820 119.418 120.200 0.064 0.000 2.267 516 E HA -0.145 4.205 4.350 0.000 0.000 0.197 516 E C 1.499 178.126 176.600 0.045 0.000 0.998 516 E CA 1.143 57.574 56.400 0.050 0.000 0.830 516 E CB -0.211 29.510 29.700 0.035 0.000 0.751 516 E HN 0.561 nan 8.360 nan 0.000 0.491 517 A N 1.019 123.868 122.820 0.049 0.000 2.259 517 A HA -0.057 4.263 4.320 0.000 0.000 0.208 517 A C 0.084 177.698 177.584 0.050 0.000 1.201 517 A CA 0.307 52.369 52.037 0.042 0.000 0.824 517 A CB 0.128 19.151 19.000 0.037 0.000 0.838 517 A HN 0.103 nan 8.150 nan 0.000 0.485 518 D N -1.161 119.280 120.400 0.069 0.000 3.041 518 D HA -0.132 4.508 4.640 0.000 0.000 0.220 518 D C -0.109 176.263 176.300 0.120 0.000 1.157 518 D CA 1.636 55.675 54.000 0.065 0.000 0.876 518 D CB -1.063 39.744 40.800 0.011 0.000 1.107 518 D HN 0.656 nan 8.370 nan 0.000 0.422 519 E N 0.411 120.703 120.200 0.154 0.000 2.191 519 E HA 0.403 4.753 4.350 0.000 0.000 0.274 519 E C -0.232 176.494 176.600 0.210 0.000 0.948 519 E CA -0.653 55.845 56.400 0.163 0.000 0.802 519 E CB 1.163 30.914 29.700 0.084 0.000 1.137 519 E HN 0.212 nan 8.360 nan 0.000 0.397 520 E N 3.505 123.821 120.200 0.194 0.000 2.383 520 E HA 0.292 4.642 4.350 0.000 0.000 0.264 520 E C -0.437 176.118 176.600 -0.075 0.000 1.050 520 E CA -0.266 56.100 56.400 -0.056 0.000 0.896 520 E CB 0.479 30.113 29.700 -0.111 0.000 0.982 520 E HN 0.512 nan 8.360 nan 0.000 0.424 521 I N 0.459 120.942 120.570 -0.146 0.000 2.865 521 I HA 0.343 4.513 4.170 0.000 0.000 0.302 521 I C 0.593 176.641 176.117 -0.115 0.000 1.140 521 I CA -0.758 60.487 61.300 -0.092 0.000 1.021 521 I CB 2.108 40.076 38.000 -0.054 0.000 1.233 521 I HN 0.601 nan 8.210 nan 0.000 0.427 522 S N 2.342 117.993 115.700 -0.082 0.000 2.436 522 S HA 0.120 4.590 4.470 0.000 0.000 0.228 522 S C 0.583 175.131 174.600 -0.087 0.000 1.014 522 S CA 0.725 58.876 58.200 -0.083 0.000 0.950 522 S CB -0.561 62.603 63.200 -0.059 0.000 0.784 522 S HN 1.003 nan 8.310 nan 0.000 0.504 523 S N -0.922 114.733 115.700 -0.075 0.000 2.565 523 S HA 0.632 5.102 4.470 0.000 0.000 0.274 523 S C -1.170 173.401 174.600 -0.048 0.000 1.144 523 S CA -0.834 57.322 58.200 -0.074 0.000 0.849 523 S CB 1.511 64.671 63.200 -0.067 0.000 1.103 523 S HN 0.090 nan 8.310 nan 0.000 0.455 524 S N 1.471 117.147 115.700 -0.039 0.000 2.502 524 S HA 0.647 5.117 4.470 0.000 0.000 0.304 524 S C 0.368 174.984 174.600 0.028 0.000 1.097 524 S CA -0.983 57.218 58.200 0.001 0.000 1.045 524 S CB 0.582 63.796 63.200 0.023 0.000 1.019 524 S HN 0.796 nan 8.310 nan 0.000 0.481 525 I N 0.901 121.491 120.570 0.033 0.000 3.418 525 I HA 0.557 4.727 4.170 0.000 0.000 0.279 525 I C 0.891 177.050 176.117 0.069 0.000 1.143 525 I CA -0.995 60.335 61.300 0.049 0.000 0.983 525 I CB 0.158 38.177 38.000 0.031 0.000 1.558 525 I HN 0.696 nan 8.210 nan 0.000 0.766 526 C N 1.212 120.551 119.300 0.065 0.000 2.580 526 C HA 0.696 5.157 4.460 0.000 0.000 0.371 526 C C 1.506 176.506 174.990 0.017 0.000 1.308 526 C CA 0.384 59.429 59.018 0.044 0.000 2.428 526 C CB -0.115 27.642 27.740 0.028 0.000 2.529 526 C HN 1.479 nan 8.230 nan 0.000 0.657 527 G N 1.743 110.538 108.800 -0.009 0.000 2.179 527 G HA2 -0.163 3.797 3.960 0.000 0.000 0.260 527 G HA3 -0.163 3.797 3.960 0.000 0.000 0.260 527 G C -0.442 174.452 174.900 -0.010 0.000 0.977 527 G CA 0.598 45.685 45.100 -0.021 0.000 0.641 527 G HN 0.945 nan 8.290 nan 0.000 0.533 528 D N 0.142 120.546 120.400 0.008 0.000 2.210 528 D HA 0.541 5.181 4.640 0.000 0.000 0.249 528 D C 0.351 176.662 176.300 0.019 0.000 1.078 528 D CA -0.064 53.947 54.000 0.019 0.000 0.875 528 D CB 1.238 42.059 40.800 0.035 0.000 1.175 528 D HN 0.207 nan 8.370 nan 0.000 0.440 529 Q N 1.851 121.663 119.800 0.021 0.000 2.377 529 Q HA 0.440 4.780 4.340 0.000 0.000 0.249 529 Q C -1.007 175.023 176.000 0.051 0.000 1.005 529 Q CA -0.539 55.280 55.803 0.028 0.000 0.912 529 Q CB 0.629 29.379 28.738 0.021 0.000 1.223 529 Q HN 0.338 nan 8.270 nan 0.000 0.459 530 V N 1.096 121.050 119.914 0.066 0.000 3.046 530 V HA 0.736 4.856 4.120 0.000 0.000 0.316 530 V C -0.672 175.488 176.094 0.110 0.000 1.104 530 V CA -1.191 61.162 62.300 0.088 0.000 1.006 530 V CB 2.320 34.192 31.823 0.082 0.000 1.058 530 V HN 0.659 nan 8.190 nan 0.000 0.440 531 R N 2.158 122.746 120.500 0.147 0.000 2.393 531 R HA 0.711 5.051 4.340 0.000 0.000 0.315 531 R C -1.167 175.240 176.300 0.179 0.000 0.952 531 R CA -0.507 55.697 56.100 0.173 0.000 0.842 531 R CB 1.646 32.072 30.300 0.210 0.000 1.163 531 R HN 0.753 nan 8.270 nan 0.000 0.450 532 L N 3.367 124.660 121.223 0.117 0.000 2.295 532 L HA 0.528 4.868 4.340 0.000 0.000 0.285 532 L C 0.179 177.086 176.870 0.061 0.000 1.035 532 L CA -0.776 54.109 54.840 0.075 0.000 0.806 532 L CB 1.643 43.735 42.059 0.056 0.000 1.214 532 L HN 0.429 nan 8.230 nan 0.000 0.426 533 R N 3.228 123.768 120.500 0.066 0.000 2.207 533 R HA 0.567 4.907 4.340 0.000 0.000 0.334 533 R C -0.902 175.401 176.300 0.005 0.000 1.013 533 R CA -0.489 55.637 56.100 0.043 0.000 0.858 533 R CB 1.173 31.541 30.300 0.113 0.000 1.094 533 R HN 0.527 nan 8.270 nan 0.000 0.457 534 V N 1.512 121.420 119.914 -0.009 0.000 2.881 534 V HA 0.688 4.808 4.120 0.000 0.000 0.316 534 V C -0.646 175.441 176.094 -0.012 0.000 1.070 534 V CA -1.130 61.164 62.300 -0.010 0.000 0.976 534 V CB 1.763 33.586 31.823 -0.001 0.000 1.038 534 V HN 0.880 nan 8.190 nan 0.000 0.446 535 R N 1.371 121.864 120.500 -0.011 0.000 2.561 535 R HA 0.756 5.096 4.340 0.000 0.000 0.297 535 R C -0.210 176.086 176.300 -0.007 0.000 0.969 535 R CA 0.476 56.571 56.100 -0.010 0.000 0.879 535 R CB 1.615 31.908 30.300 -0.012 0.000 1.178 535 R HN 1.981 nan 8.270 nan 0.000 0.445 536 G N 2.397 111.194 108.800 -0.005 0.000 2.340 536 G HA2 -0.106 3.854 3.960 0.000 0.000 0.527 536 G HA3 -0.106 3.854 3.960 0.000 0.000 0.527 536 G C -1.628 173.274 174.900 0.002 0.000 1.381 536 G CA -0.697 44.402 45.100 -0.002 0.000 1.001 536 G HN 0.653 nan 8.290 nan 0.000 0.626 537 D N 0.057 120.460 120.400 0.004 0.000 2.487 537 D HA 0.373 5.013 4.640 0.000 0.000 0.243 537 D C 0.885 177.195 176.300 0.016 0.000 1.154 537 D CA 0.818 54.823 54.000 0.009 0.000 0.876 537 D CB 1.006 41.810 40.800 0.008 0.000 1.161 537 D HN 0.598 nan 8.370 nan 0.000 0.478 538 D N -0.303 120.109 120.400 0.020 0.000 2.563 538 D HA -0.041 4.599 4.640 0.000 0.000 0.256 538 D C 1.161 177.485 176.300 0.040 0.000 1.400 538 D CA 0.076 54.096 54.000 0.034 0.000 0.800 538 D CB -0.502 40.314 40.800 0.027 0.000 1.145 538 D HN 0.191 nan 8.370 nan 0.000 0.501 539 S N -0.178 115.541 115.700 0.031 0.000 2.462 539 S HA -0.231 4.239 4.470 0.000 0.000 0.243 539 S C 1.010 175.638 174.600 0.046 0.000 1.003 539 S CA 1.272 59.490 58.200 0.031 0.000 0.970 539 S CB -0.296 62.918 63.200 0.024 0.000 0.762 539 S HN 0.124 nan 8.310 nan 0.000 0.510 540 D N 0.420 120.862 120.400 0.069 0.000 2.366 540 D HA 0.232 4.872 4.640 0.000 0.000 0.205 540 D C -0.100 176.321 176.300 0.202 0.000 1.022 540 D CA 0.008 54.077 54.000 0.115 0.000 0.868 540 D CB 0.250 41.114 40.800 0.106 0.000 0.953 540 D HN 0.230 nan 8.370 nan 0.000 0.514 541 V N 2.590 122.604 119.914 0.165 0.000 2.485 541 V HA 0.070 4.190 4.120 0.000 0.000 0.287 541 V C 0.230 176.339 176.094 0.024 0.000 1.022 541 V CA 0.254 62.678 62.300 0.207 0.000 1.067 541 V CB 0.690 32.597 31.823 0.140 0.000 0.967 541 V HN 0.088 nan 8.190 nan 0.000 0.479 542 Q N 2.121 121.786 119.800 -0.226 0.000 2.413 542 Q HA 0.350 4.690 4.340 0.000 0.000 0.276 542 Q C -0.000 175.794 176.000 -0.344 0.000 1.099 542 Q CA -0.702 54.885 55.803 -0.361 0.000 0.814 542 Q CB 1.922 30.302 28.738 -0.595 0.000 1.379 542 Q HN 0.698 nan 8.270 nan 0.000 0.436 543 T N -0.465 113.978 114.554 -0.185 0.000 2.871 543 T HA 0.269 4.619 4.350 0.000 0.000 0.296 543 T C 1.043 175.654 174.700 -0.149 0.000 0.998 543 T CA 1.781 63.815 62.100 -0.110 0.000 1.162 543 T CB -0.365 68.474 68.868 -0.048 0.000 0.947 543 T HN 0.846 nan 8.240 nan 0.000 0.536 544 G N 3.592 112.356 108.800 -0.060 0.000 2.391 544 G HA2 -0.167 3.793 3.960 0.000 0.000 0.204 544 G HA3 -0.167 3.793 3.960 0.000 0.000 0.204 544 G C 0.251 175.234 174.900 0.138 0.000 1.012 544 G CA -0.150 44.964 45.100 0.023 0.000 0.651 544 G HN 0.743 nan 8.290 nan 0.000 0.494 545 Y N 0.324 120.636 120.300 0.021 0.000 2.279 545 Y HA 0.418 4.968 4.550 0.000 0.000 0.350 545 Y C 0.906 176.774 175.900 -0.054 0.000 1.288 545 Y CA -0.333 57.767 58.100 -0.000 0.000 1.547 545 Y CB 0.846 39.305 38.460 -0.001 0.000 1.381 545 Y HN 0.060 nan 8.280 nan 0.000 0.630 546 V N 2.332 122.308 119.914 0.104 0.000 2.588 546 V HA 0.238 4.358 4.120 0.000 0.000 0.304 546 V C -0.381 175.697 176.094 -0.027 0.000 1.042 546 V CA -1.015 61.259 62.300 -0.043 0.000 0.877 546 V CB 1.702 33.442 31.823 -0.139 0.000 0.996 546 V HN 0.502 nan 8.190 nan 0.000 0.425 547 L N 3.674 124.876 121.223 -0.034 0.000 2.331 547 L HA 0.610 4.950 4.340 0.000 0.000 0.278 547 L C 0.390 177.246 176.870 -0.024 0.000 1.106 547 L CA 0.565 55.436 54.840 0.051 0.000 0.824 547 L CB 1.375 43.552 42.059 0.197 0.000 1.142 547 L HN 0.850 nan 8.230 nan 0.000 0.443 548 T N 0.888 115.503 114.554 0.101 0.000 2.787 548 T HA 0.372 4.722 4.350 0.000 0.000 0.297 548 T C -0.510 174.314 174.700 0.206 0.000 1.221 548 T CA -0.488 61.671 62.100 0.097 0.000 1.006 548 T CB 1.727 70.576 68.868 -0.033 0.000 1.328 548 T HN 0.662 nan 8.240 nan 0.000 0.509 549 S N 0.564 116.373 115.700 0.182 0.000 2.592 549 S HA 0.284 4.754 4.470 0.000 0.000 0.271 549 S C 1.315 175.943 174.600 0.047 0.000 1.326 549 S CA 0.311 58.582 58.200 0.118 0.000 1.024 549 S CB 0.750 64.014 63.200 0.106 0.000 0.921 549 S HN 0.994 nan 8.310 nan 0.000 0.527 550 T N -0.950 113.618 114.554 0.023 0.000 3.194 550 T HA 0.228 4.578 4.350 0.000 0.000 0.251 550 T C 0.966 175.664 174.700 -0.003 0.000 1.132 550 T CA -0.121 61.980 62.100 0.002 0.000 1.028 550 T CB -0.154 68.712 68.868 -0.005 0.000 0.976 550 T HN 0.487 nan 8.240 nan 0.000 0.535 551 K N 1.855 122.258 120.400 0.005 0.000 2.225 551 K HA 0.233 4.553 4.320 0.000 0.000 0.204 551 K C 0.551 177.150 176.600 -0.001 0.000 1.047 551 K CA 0.511 56.800 56.287 0.003 0.000 0.970 551 K CB 0.105 32.611 32.500 0.010 0.000 0.939 551 K HN 0.351 nan 8.250 nan 0.000 0.472 552 N N 2.815 121.520 118.700 0.008 0.000 2.904 552 N HA 0.212 4.952 4.740 0.000 0.000 0.257 552 N C -2.673 172.824 175.510 -0.022 0.000 1.363 552 N CA -1.044 52.004 53.050 -0.003 0.000 0.856 552 N CB 1.746 40.254 38.487 0.036 0.000 1.166 552 N HN 0.047 nan 8.380 nan 0.000 0.499 553 P HA -0.044 nan 4.420 nan 0.000 0.268 553 P C 0.606 177.846 177.300 -0.100 0.000 1.205 553 P CA -0.053 63.008 63.100 -0.065 0.000 0.771 553 P CB 1.205 32.859 31.700 -0.077 0.000 0.858 554 V N 5.118 124.991 119.914 -0.068 0.000 2.814 554 V HA -0.088 4.032 4.120 0.000 0.000 0.307 554 V C 0.752 176.832 176.094 -0.023 0.000 1.089 554 V CA 0.250 62.535 62.300 -0.026 0.000 1.212 554 V CB -0.560 31.226 31.823 -0.062 0.000 0.912 554 V HN 0.502 nan 8.190 nan 0.000 0.497 555 H N 4.468 123.533 119.070 -0.007 0.000 2.690 555 H HA 0.541 5.097 4.556 0.000 0.000 0.365 555 H C 0.214 175.529 175.328 -0.022 0.000 1.142 555 H CA 0.303 56.348 56.048 -0.004 0.000 1.417 555 H CB 1.241 31.013 29.762 0.016 0.000 1.446 555 H HN 0.930 nan 8.280 nan 0.000 0.599 556 A N 1.893 124.759 122.820 0.077 0.000 2.515 556 A HA 0.571 4.891 4.320 0.000 0.000 0.298 556 A C -0.396 177.203 177.584 0.024 0.000 1.059 556 A CA -0.492 51.559 52.037 0.022 0.000 0.698 556 A CB 2.555 21.541 19.000 -0.022 0.000 1.289 556 A HN 0.646 nan 8.150 nan 0.000 0.404 557 T N -0.909 113.648 114.554 0.005 0.000 2.749 557 T HA 0.548 4.898 4.350 0.000 0.000 0.310 557 T C 0.470 175.189 174.700 0.032 0.000 1.496 557 T CA 0.534 62.651 62.100 0.028 0.000 1.006 557 T CB 1.104 70.007 68.868 0.059 0.000 1.457 557 T HN 1.335 nan 8.240 nan 0.000 0.497 558 T N -0.273 114.315 114.554 0.058 0.000 2.985 558 T HA 0.446 4.796 4.350 0.000 0.000 0.254 558 T C 0.666 175.431 174.700 0.108 0.000 1.021 558 T CA -0.226 61.914 62.100 0.067 0.000 0.957 558 T CB 0.177 69.066 68.868 0.035 0.000 1.047 558 T HN 0.382 nan 8.240 nan 0.000 0.511 559 R N 1.028 121.602 120.500 0.124 0.000 2.534 559 R HA 0.675 5.015 4.340 0.000 0.000 0.301 559 R C -1.700 174.729 176.300 0.214 0.000 0.961 559 R CA -0.753 55.406 56.100 0.099 0.000 0.871 559 R CB 1.842 32.162 30.300 0.033 0.000 1.170 559 R HN 0.425 nan 8.270 nan 0.000 0.446 560 F N 0.469 120.379 119.950 -0.066 0.000 2.678 560 F HA 0.577 5.104 4.527 0.000 0.000 0.308 560 F C -1.468 174.303 175.800 -0.049 0.000 1.118 560 F CA -1.245 56.721 58.000 -0.055 0.000 0.959 560 F CB 0.974 39.929 39.000 -0.076 0.000 1.305 560 F HN 0.236 nan 8.300 nan 0.000 0.443 561 I N 2.388 122.976 120.570 0.029 0.000 2.460 561 I HA 0.840 5.010 4.170 0.000 0.000 0.298 561 I C -0.317 175.869 176.117 0.116 0.000 0.989 561 I CA -1.097 60.181 61.300 -0.037 0.000 1.173 561 I CB 1.740 39.752 38.000 0.020 0.000 1.338 561 I HN 0.992 nan 8.210 nan 0.000 0.456 562 A N 5.012 127.879 122.820 0.078 0.000 2.540 562 A HA 0.406 4.726 4.320 0.000 0.000 0.297 562 A C -0.979 176.687 177.584 0.136 0.000 1.056 562 A CA -0.650 51.517 52.037 0.216 0.000 0.700 562 A CB 1.437 20.739 19.000 0.504 0.000 1.280 562 A HN 0.688 nan 8.150 nan 0.000 0.398 563 Q N 0.486 120.341 119.800 0.090 0.000 2.361 563 Q HA 0.406 4.746 4.340 0.000 0.000 0.276 563 Q C -0.910 175.089 176.000 -0.003 0.000 1.022 563 Q CA 0.736 56.555 55.803 0.027 0.000 0.898 563 Q CB 0.641 29.361 28.738 -0.029 0.000 1.246 563 Q HN 0.593 nan 8.270 nan 0.000 0.410 564 I N 1.680 122.253 120.570 0.005 0.000 2.529 564 I HA 0.295 4.465 4.170 0.000 0.000 0.284 564 I C -0.772 175.331 176.117 -0.022 0.000 1.088 564 I CA -0.695 60.603 61.300 -0.003 0.000 1.062 564 I CB 1.830 39.907 38.000 0.129 0.000 1.218 564 I HN 0.538 nan 8.210 nan 0.000 0.442 565 A N 7.248 130.026 122.820 -0.070 0.000 2.347 565 A HA 0.623 4.943 4.320 0.000 0.000 0.287 565 A C -0.389 177.171 177.584 -0.040 0.000 1.199 565 A CA -0.217 51.784 52.037 -0.059 0.000 0.851 565 A CB -0.077 18.875 19.000 -0.080 0.000 1.118 565 A HN 0.550 nan 8.150 nan 0.000 0.525 566 I N 3.396 123.945 120.570 -0.034 0.000 2.416 566 I HA 0.180 4.350 4.170 0.000 0.000 0.288 566 I C 0.654 176.751 176.117 -0.033 0.000 1.051 566 I CA 0.513 61.792 61.300 -0.035 0.000 1.375 566 I CB 0.801 38.763 38.000 -0.062 0.000 1.407 566 I HN 0.649 nan 8.210 nan 0.000 0.516 567 L N 4.150 125.359 121.223 -0.023 0.000 2.611 567 L HA 0.351 4.691 4.340 0.000 0.000 0.187 567 L C 0.460 177.322 176.870 -0.012 0.000 1.334 567 L CA 0.060 54.889 54.840 -0.018 0.000 2.722 567 L CB -0.351 41.700 42.059 -0.014 0.000 2.570 567 L HN 0.364 nan 8.230 nan 0.000 1.073 568 E N 0.969 121.168 120.200 -0.002 0.000 1.941 568 E HA 0.403 4.753 4.350 0.000 0.000 0.275 568 E C -1.378 175.229 176.600 0.012 0.000 1.113 568 E CA 0.265 56.668 56.400 0.004 0.000 0.878 568 E CB 0.174 29.880 29.700 0.010 0.000 1.070 568 E HN 0.211 nan 8.360 nan 0.000 0.399 569 L N 6.473 127.696 121.223 -0.001 0.000 2.492 569 L HA 0.466 4.806 4.340 0.000 0.000 0.258 569 L C -2.373 174.495 176.870 -0.002 0.000 1.028 569 L CA -1.298 53.539 54.840 -0.005 0.000 0.900 569 L CB 1.977 43.997 42.059 -0.066 0.000 1.191 569 L HN 0.305 nan 8.230 nan 0.000 0.459 570 P HA 0.127 nan 4.420 nan 0.000 0.226 570 P C 0.572 177.882 177.300 0.015 0.000 1.161 570 P CA 0.504 63.618 63.100 0.023 0.000 0.804 570 P CB 0.664 32.385 31.700 0.035 0.000 0.829 571 S N -1.952 113.759 115.700 0.018 0.000 4.089 571 S HA 0.387 4.857 4.470 0.000 0.000 0.191 571 S C 0.256 174.854 174.600 -0.003 0.000 0.964 571 S CA -0.493 57.711 58.200 0.006 0.000 1.612 571 S CB -0.635 62.571 63.200 0.010 0.000 0.736 571 S HN -0.142 nan 8.310 nan 0.000 0.773 572 I N 0.838 121.401 120.570 -0.010 0.000 3.436 572 I HA 0.607 4.777 4.170 0.000 0.000 0.296 572 I C -1.772 174.294 176.117 -0.086 0.000 1.143 572 I CA -0.989 60.307 61.300 -0.007 0.000 1.009 572 I CB 1.953 39.929 38.000 -0.039 0.000 1.301 572 I HN 0.443 nan 8.210 nan 0.000 0.503 573 L N 3.495 124.650 121.223 -0.113 0.000 2.611 573 L HA 0.460 4.800 4.340 0.000 0.000 0.263 573 L C -1.539 175.188 176.870 -0.238 0.000 0.969 573 L CA -0.055 54.562 54.840 -0.371 0.000 0.894 573 L CB 0.824 42.503 42.059 -0.633 0.000 1.229 573 L HN 0.779 nan 8.230 nan 0.000 0.416 574 T N -0.178 114.297 114.554 -0.133 0.000 3.011 574 T HA 0.420 4.770 4.350 0.000 0.000 0.303 574 T C 0.826 175.521 174.700 -0.008 0.000 0.997 574 T CA 0.416 62.485 62.100 -0.052 0.000 1.007 574 T CB 1.650 70.535 68.868 0.029 0.000 1.017 574 T HN 0.586 nan 8.240 nan 0.000 0.443 575 T N 3.655 118.210 114.554 0.002 0.000 11.097 575 T HA -0.361 3.989 4.350 0.000 0.000 0.403 575 T C 2.046 176.827 174.700 0.136 0.000 1.451 575 T CA 2.918 65.070 62.100 0.087 0.000 2.349 575 T CB -1.540 67.363 68.868 0.059 0.000 2.818 575 T HN 1.233 nan 8.240 nan 0.000 0.965 576 G N 0.075 108.933 108.800 0.097 0.000 2.535 576 G HA2 -0.060 3.900 3.960 0.000 0.000 0.218 576 G HA3 -0.060 3.900 3.960 0.000 0.000 0.218 576 G C 0.408 175.385 174.900 0.129 0.000 1.122 576 G CA 0.437 45.594 45.100 0.094 0.000 0.769 576 G HN 0.739 nan 8.290 nan 0.000 0.549 577 Y N 1.572 121.892 120.300 0.033 0.000 2.805 577 Y HA 0.276 4.826 4.550 0.000 0.000 0.331 577 Y C 0.643 176.673 175.900 0.217 0.000 1.241 577 Y CA 0.454 58.586 58.100 0.053 0.000 1.546 577 Y CB 0.487 38.854 38.460 -0.156 0.000 1.248 577 Y HN 0.041 nan 8.280 nan 0.000 0.559 578 S N 4.533 120.093 115.700 -0.234 0.000 2.599 578 S HA 0.864 5.334 4.470 0.000 0.000 0.294 578 S C -0.962 173.508 174.600 -0.217 0.000 1.094 578 S CA 0.064 58.211 58.200 -0.088 0.000 0.931 578 S CB 0.470 63.628 63.200 -0.070 0.000 1.093 578 S HN 1.063 nan 8.310 nan 0.000 0.488 579 C N 0.563 119.855 119.300 -0.012 0.000 3.241 579 C HA 0.690 5.150 4.460 0.000 0.000 0.354 579 C C -1.417 173.618 174.990 0.075 0.000 1.462 579 C CA -0.786 58.249 59.018 0.029 0.000 1.169 579 C CB -0.122 27.709 27.740 0.151 0.000 1.618 579 C HN 0.619 nan 8.230 nan 0.000 0.429 580 V N 2.265 122.248 119.914 0.116 0.000 2.407 580 V HA 0.582 4.702 4.120 0.000 0.000 0.278 580 V C 0.175 176.392 176.094 0.206 0.000 1.037 580 V CA -0.035 62.334 62.300 0.116 0.000 0.900 580 V CB 1.362 33.268 31.823 0.139 0.000 0.983 580 V HN 0.958 nan 8.190 nan 0.000 0.459 581 M N 5.547 125.218 119.600 0.118 0.000 2.294 581 M HA 0.512 4.992 4.480 0.000 0.000 0.335 581 M C -1.243 175.113 176.300 0.094 0.000 1.079 581 M CA -0.307 55.099 55.300 0.176 0.000 0.982 581 M CB 1.192 33.804 32.600 0.019 0.000 1.651 581 M HN 0.733 nan 8.290 nan 0.000 0.437 582 H N 6.471 125.571 119.070 0.050 0.000 2.638 582 H HA 0.353 4.909 4.556 0.000 0.000 0.303 582 H C 0.415 175.733 175.328 -0.017 0.000 1.034 582 H CA -0.533 55.520 56.048 0.007 0.000 1.225 582 H CB 1.512 31.298 29.762 0.039 0.000 1.394 582 H HN 0.752 nan 8.280 nan 0.000 0.477 583 I N 1.930 122.439 120.570 -0.102 0.000 2.368 583 I HA -0.089 4.081 4.170 0.000 0.000 0.238 583 I C 1.546 177.473 176.117 -0.317 0.000 1.076 583 I CA 0.799 61.955 61.300 -0.240 0.000 1.397 583 I CB 0.099 37.770 38.000 -0.549 0.000 1.141 583 I HN 0.671 nan 8.210 nan 0.000 0.430 584 H N -2.237 116.758 119.070 -0.124 0.000 4.528 584 H HA 0.154 4.710 4.556 0.000 0.000 0.354 584 H C 1.194 176.536 175.328 0.023 0.000 1.295 584 H CA 0.028 55.958 56.048 -0.197 0.000 0.752 584 H CB 0.185 29.789 29.762 -0.263 0.000 1.173 584 H HN -0.248 nan 8.280 nan 0.000 0.650 585 T N 0.285 115.103 114.554 0.439 0.000 2.996 585 T HA 0.068 4.418 4.350 0.000 0.000 0.271 585 T C 0.733 175.570 174.700 0.229 0.000 1.126 585 T CA 0.778 63.039 62.100 0.269 0.000 1.103 585 T CB -1.037 67.923 68.868 0.154 0.000 0.870 585 T HN 0.568 nan 8.240 nan 0.000 0.528 586 A N 0.073 123.087 122.820 0.324 0.000 2.279 586 A HA 0.670 4.990 4.320 0.000 0.000 0.303 586 A C -0.762 176.775 177.584 -0.079 0.000 1.108 586 A CA -0.502 51.587 52.037 0.087 0.000 0.830 586 A CB 1.328 20.380 19.000 0.087 0.000 1.106 586 A HN 0.257 nan 8.150 nan 0.000 0.493 587 V N 1.169 120.997 119.914 -0.144 0.000 2.668 587 V HA 0.611 4.731 4.120 0.000 0.000 0.304 587 V C -0.974 174.995 176.094 -0.209 0.000 1.071 587 V CA -0.352 61.764 62.300 -0.307 0.000 0.894 587 V CB 1.770 33.341 31.823 -0.419 0.000 1.008 587 V HN 1.037 nan 8.190 nan 0.000 0.425 588 E N 2.422 122.506 120.200 -0.194 0.000 2.352 588 E HA 0.477 4.827 4.350 0.000 0.000 0.280 588 E C -0.917 175.641 176.600 -0.071 0.000 0.930 588 E CA -0.753 55.583 56.400 -0.106 0.000 0.765 588 E CB 2.037 31.683 29.700 -0.090 0.000 1.219 588 E HN 0.819 nan 8.360 nan 0.000 0.434 589 E N 2.184 122.358 120.200 -0.042 0.000 2.366 589 E HA 0.402 4.752 4.350 0.000 0.000 0.266 589 E C -1.299 175.292 176.600 -0.014 0.000 1.015 589 E CA -0.239 56.149 56.400 -0.020 0.000 0.906 589 E CB 0.872 30.563 29.700 -0.016 0.000 0.979 589 E HN 0.194 nan 8.360 nan 0.000 0.443 590 V N 4.070 123.982 119.914 -0.003 0.000 2.876 590 V HA 0.721 4.841 4.120 0.000 0.000 0.312 590 V C -1.156 174.940 176.094 0.003 0.000 1.085 590 V CA 0.133 62.423 62.300 -0.017 0.000 0.945 590 V CB 2.236 34.032 31.823 -0.045 0.000 1.017 590 V HN 0.950 nan 8.190 nan 0.000 0.428 591 S N 5.008 120.699 115.700 -0.014 0.000 2.548 591 S HA 0.703 5.173 4.470 0.000 0.000 0.286 591 S C -0.864 173.754 174.600 0.029 0.000 1.098 591 S CA -0.600 57.645 58.200 0.076 0.000 0.930 591 S CB 1.460 64.701 63.200 0.069 0.000 1.070 591 S HN 0.485 nan 8.310 nan 0.000 0.480 592 F N 1.658 121.633 119.950 0.040 0.000 2.484 592 F HA 0.493 5.020 4.527 0.000 0.000 0.360 592 F C 1.510 177.296 175.800 -0.022 0.000 1.101 592 F CA 0.204 58.205 58.000 0.001 0.000 1.251 592 F CB 0.940 39.970 39.000 0.050 0.000 1.132 592 F HN 0.936 nan 8.300 nan 0.000 0.570 593 A N 3.842 126.698 122.820 0.061 0.000 1.887 593 A HA 0.234 4.554 4.320 0.000 0.000 0.210 593 A C 0.152 177.763 177.584 0.046 0.000 1.221 593 A CA 0.566 52.619 52.037 0.027 0.000 0.635 593 A CB 0.151 19.127 19.000 -0.041 0.000 0.881 593 A HN 0.695 nan 8.150 nan 0.000 0.456 594 K N -0.679 119.744 120.400 0.038 0.000 2.523 594 K HA 0.574 4.894 4.320 0.000 0.000 0.257 594 K C -2.068 174.552 176.600 0.033 0.000 0.932 594 K CA -0.761 55.540 56.287 0.024 0.000 0.812 594 K CB 1.828 34.318 32.500 -0.018 0.000 1.326 594 K HN 0.040 nan 8.250 nan 0.000 0.433 595 L N 3.186 124.418 121.223 0.016 0.000 2.265 595 L HA 0.292 4.632 4.340 0.000 0.000 0.288 595 L C 0.846 177.657 176.870 -0.098 0.000 1.058 595 L CA 0.177 55.011 54.840 -0.010 0.000 0.809 595 L CB 0.595 42.639 42.059 -0.025 0.000 1.179 595 L HN 0.670 nan 8.230 nan 0.000 0.429 596 L N 2.405 123.527 121.223 -0.168 0.000 2.200 596 L HA 0.197 4.537 4.340 0.000 0.000 0.200 596 L C 0.078 176.528 176.870 -0.699 0.000 1.072 596 L CA 0.342 54.920 54.840 -0.437 0.000 0.787 596 L CB 0.008 41.788 42.059 -0.466 0.000 0.957 596 L HN 0.647 nan 8.230 nan 0.000 0.459 597 H N -2.293 116.771 119.070 -0.010 0.000 2.977 597 H HA 0.460 5.016 4.556 0.000 0.000 0.350 597 H C -1.006 174.300 175.328 -0.036 0.000 1.238 597 H CA -0.873 55.162 56.048 -0.022 0.000 1.124 597 H CB 1.943 31.696 29.762 -0.016 0.000 1.866 597 H HN -0.213 nan 8.280 nan 0.000 0.550 598 K N 0.690 121.147 120.400 0.095 0.000 2.258 598 K HA 0.688 5.008 4.320 0.000 0.000 0.236 598 K C -1.550 175.060 176.600 0.017 0.000 1.008 598 K CA -0.674 55.621 56.287 0.012 0.000 0.869 598 K CB 1.146 33.620 32.500 -0.044 0.000 1.171 598 K HN 0.410 nan 8.250 nan 0.000 0.447 599 L N 1.236 122.451 121.223 -0.013 0.000 2.401 599 L HA 0.380 4.720 4.340 0.000 0.000 0.266 599 L C -0.587 176.265 176.870 -0.030 0.000 0.991 599 L CA -0.517 54.311 54.840 -0.019 0.000 0.818 599 L CB 2.156 44.205 42.059 -0.017 0.000 1.321 599 L HN 0.738 nan 8.230 nan 0.000 0.413 600 D N -0.214 120.169 120.400 -0.029 0.000 2.733 600 D HA 0.294 4.934 4.640 0.000 0.000 0.239 600 D C 0.960 177.244 176.300 -0.027 0.000 1.225 600 D CA -0.199 53.783 54.000 -0.029 0.000 1.168 600 D CB 0.609 41.392 40.800 -0.028 0.000 1.110 600 D HN 0.388 nan 8.370 nan 0.000 0.440 601 K N -0.329 120.057 120.400 -0.023 0.000 2.020 601 K HA -0.008 4.312 4.320 0.000 0.000 0.206 601 K C 1.230 177.818 176.600 -0.019 0.000 1.038 601 K CA 0.842 57.116 56.287 -0.021 0.000 0.947 601 K CB -0.435 32.055 32.500 -0.017 0.000 0.744 601 K HN 0.168 nan 8.250 nan 0.000 0.442 602 T N 2.354 116.897 114.554 -0.019 0.000 4.029 602 T HA 0.038 4.388 4.350 0.000 0.000 0.226 602 T C -0.478 174.210 174.700 -0.021 0.000 0.838 602 T CA -0.252 61.837 62.100 -0.017 0.000 0.907 602 T CB -1.363 67.496 68.868 -0.016 0.000 1.296 602 T HN 0.147 nan 8.240 nan 0.000 0.711 603 N N 2.745 121.432 118.700 -0.022 0.000 2.777 603 N HA -0.166 4.574 4.740 0.000 0.000 0.290 603 N C -0.181 175.310 175.510 -0.031 0.000 1.040 603 N CA 0.809 53.844 53.050 -0.025 0.000 0.819 603 N CB -0.580 37.894 38.487 -0.021 0.000 0.952 603 N HN 0.675 nan 8.380 nan 0.000 0.584 604 R N 0.506 120.985 120.500 -0.035 0.000 2.596 604 R HA 0.389 4.729 4.340 0.000 0.000 0.267 604 R C 0.449 176.710 176.300 -0.065 0.000 1.026 604 R CA -0.761 55.311 56.100 -0.048 0.000 1.087 604 R CB 0.934 31.210 30.300 -0.040 0.000 1.132 604 R HN 0.057 nan 8.270 nan 0.000 0.531 605 K N 1.222 121.558 120.400 -0.106 0.000 2.291 605 K HA 0.097 4.417 4.320 0.000 0.000 0.242 605 K C -0.739 175.781 176.600 -0.134 0.000 1.098 605 K CA -0.186 55.984 56.287 -0.195 0.000 1.036 605 K CB 0.458 32.737 32.500 -0.368 0.000 1.655 605 K HN 0.652 nan 8.250 nan 0.000 0.432 606 S N 1.873 117.554 115.700 -0.031 0.000 2.784 606 S HA -0.095 4.375 4.470 0.000 0.000 0.322 606 S C 0.938 175.582 174.600 0.072 0.000 1.234 606 S CA 0.067 58.275 58.200 0.014 0.000 1.064 606 S CB 0.815 64.029 63.200 0.022 0.000 0.787 606 S HN 0.656 nan 8.310 nan 0.000 0.506 607 K N 1.624 122.050 120.400 0.045 0.000 2.459 607 K HA 0.066 4.386 4.320 0.000 0.000 0.193 607 K C -0.289 176.363 176.600 0.087 0.000 1.030 607 K CA 0.466 56.798 56.287 0.076 0.000 1.026 607 K CB 0.055 32.573 32.500 0.030 0.000 0.809 607 K HN 0.544 nan 8.250 nan 0.000 0.504 608 K N 1.765 122.200 120.400 0.059 0.000 2.206 608 K HA 0.243 4.563 4.320 0.000 0.000 0.264 608 K C -2.596 174.019 176.600 0.024 0.000 0.967 608 K CA -2.349 53.959 56.287 0.034 0.000 0.844 608 K CB 1.441 33.949 32.500 0.013 0.000 1.099 608 K HN -0.066 nan 8.250 nan 0.000 0.441 609 P HA 0.156 nan 4.420 nan 0.000 0.271 609 P C -2.523 174.750 177.300 -0.044 0.000 1.216 609 P CA -1.429 61.642 63.100 -0.049 0.000 0.771 609 P CB 0.003 31.659 31.700 -0.074 0.000 0.864 610 P HA 0.161 nan 4.420 nan 0.000 0.271 610 P C 1.272 178.535 177.300 -0.063 0.000 1.220 610 P CA -0.160 62.876 63.100 -0.106 0.000 0.768 610 P CB 0.281 31.883 31.700 -0.163 0.000 0.848 611 M N 3.176 122.767 119.600 -0.015 0.000 2.213 611 M HA -0.018 4.462 4.480 0.000 0.000 0.263 611 M C 0.401 176.822 176.300 0.200 0.000 1.062 611 M CA 1.818 57.183 55.300 0.109 0.000 1.105 611 M CB -0.645 32.080 32.600 0.208 0.000 1.385 611 M HN 0.471 nan 8.290 nan 0.000 0.417 612 F N -2.746 117.169 119.950 -0.058 0.000 2.831 612 F HA 0.692 5.219 4.527 0.000 0.000 0.318 612 F C -1.411 174.329 175.800 -0.100 0.000 1.174 612 F CA -1.405 56.543 58.000 -0.086 0.000 0.918 612 F CB 0.603 39.557 39.000 -0.076 0.000 1.364 612 F HN -0.207 nan 8.300 nan 0.000 0.475 613 A N 0.437 123.198 122.820 -0.099 0.000 2.479 613 A HA 0.864 5.184 4.320 0.000 0.000 0.296 613 A C -0.990 176.562 177.584 -0.053 0.000 1.121 613 A CA -0.354 51.551 52.037 -0.220 0.000 0.743 613 A CB 1.698 20.570 19.000 -0.214 0.000 1.323 613 A HN 1.178 nan 8.150 nan 0.000 0.415 614 T N -0.436 114.062 114.554 -0.093 0.000 2.816 614 T HA 0.450 4.800 4.350 0.000 0.000 0.299 614 T C -0.568 174.105 174.700 -0.046 0.000 1.230 614 T CA -0.631 61.462 62.100 -0.012 0.000 1.007 614 T CB 1.128 70.033 68.868 0.061 0.000 1.289 614 T HN 0.851 nan 8.240 nan 0.000 0.508 615 K N 0.594 120.980 120.400 -0.024 0.000 2.586 615 K HA 0.239 4.559 4.320 0.000 0.000 0.280 615 K C 1.088 177.669 176.600 -0.031 0.000 0.972 615 K CA 1.523 57.794 56.287 -0.027 0.000 1.040 615 K CB -0.482 32.011 32.500 -0.012 0.000 0.870 615 K HN 1.063 nan 8.250 nan 0.000 0.497 616 G N 3.486 112.267 108.800 -0.032 0.000 2.341 616 G HA2 -0.293 3.667 3.960 0.000 0.000 0.292 616 G HA3 -0.293 3.667 3.960 0.000 0.000 0.292 616 G C -0.218 174.657 174.900 -0.040 0.000 1.021 616 G CA 0.741 45.822 45.100 -0.032 0.000 0.905 616 G HN 0.580 nan 8.290 nan 0.000 0.508 617 M N -0.526 119.044 119.600 -0.051 0.000 2.253 617 M HA 0.528 5.008 4.480 0.000 0.000 0.314 617 M C -0.065 176.202 176.300 -0.055 0.000 1.019 617 M CA -0.841 54.422 55.300 -0.061 0.000 0.932 617 M CB 1.064 33.612 32.600 -0.087 0.000 1.606 617 M HN 0.063 nan 8.290 nan 0.000 0.430 618 K N 4.182 124.553 120.400 -0.048 0.000 2.270 618 K HA 0.597 4.917 4.320 0.000 0.000 0.276 618 K C -0.697 175.886 176.600 -0.030 0.000 1.023 618 K CA -0.115 56.149 56.287 -0.037 0.000 0.955 618 K CB 1.108 33.587 32.500 -0.035 0.000 0.975 618 K HN 0.586 nan 8.250 nan 0.000 0.471 619 I N 2.631 123.196 120.570 -0.008 0.000 2.947 619 I HA 0.404 4.574 4.170 0.000 0.000 0.301 619 I C -1.963 174.183 176.117 0.048 0.000 1.453 619 I CA -0.867 60.439 61.300 0.011 0.000 0.984 619 I CB 1.881 39.874 38.000 -0.013 0.000 1.333 619 I HN 0.756 nan 8.210 nan 0.000 0.475 620 I N 5.808 126.419 120.570 0.068 0.000 2.468 620 I HA 0.768 4.938 4.170 0.000 0.000 0.285 620 I C -0.927 175.220 176.117 0.049 0.000 1.039 620 I CA -0.119 61.229 61.300 0.081 0.000 1.074 620 I CB 1.351 39.426 38.000 0.125 0.000 1.228 620 I HN 0.775 nan 8.210 nan 0.000 0.436 621 A N 6.184 129.035 122.820 0.052 0.000 2.443 621 A HA 0.676 4.996 4.320 0.000 0.000 0.278 621 A C -1.159 176.375 177.584 -0.082 0.000 1.252 621 A CA -0.670 51.386 52.037 0.031 0.000 0.816 621 A CB 1.594 20.724 19.000 0.217 0.000 1.369 621 A HN 0.764 nan 8.150 nan 0.000 0.446 622 E N 0.025 120.155 120.200 -0.115 0.000 2.187 622 E HA 0.553 4.903 4.350 0.000 0.000 0.268 622 E C -1.939 174.444 176.600 -0.363 0.000 0.896 622 E CA -0.526 55.734 56.400 -0.234 0.000 0.766 622 E CB 1.081 30.701 29.700 -0.134 0.000 1.142 622 E HN 0.375 nan 8.360 nan 0.000 0.408 623 L N 3.315 124.131 121.223 -0.678 0.000 2.346 623 L HA 0.444 4.784 4.340 0.000 0.000 0.274 623 L C -0.481 176.112 176.870 -0.463 0.000 1.007 623 L CA -0.461 53.935 54.840 -0.739 0.000 0.818 623 L CB 1.824 43.158 42.059 -1.208 0.000 1.284 623 L HN 0.613 nan 8.230 nan 0.000 0.424 624 E N 0.501 120.567 120.200 -0.223 0.000 2.238 624 E HA 0.687 5.037 4.350 0.000 0.000 0.267 624 E C -0.922 175.665 176.600 -0.022 0.000 0.887 624 E CA -0.688 55.668 56.400 -0.074 0.000 0.769 624 E CB 2.317 31.990 29.700 -0.045 0.000 1.187 624 E HN 0.632 nan 8.360 nan 0.000 0.416 625 T N -0.924 113.643 114.554 0.022 0.000 2.908 625 T HA 0.177 4.527 4.350 0.000 0.000 0.290 625 T C 0.870 175.578 174.700 0.012 0.000 1.034 625 T CA -0.869 61.241 62.100 0.017 0.000 1.010 625 T CB 1.792 70.675 68.868 0.025 0.000 1.068 625 T HN 0.212 nan 8.240 nan 0.000 0.481 626 Q N 1.296 121.100 119.800 0.006 0.000 2.061 626 Q HA 0.017 4.357 4.340 0.000 0.000 0.204 626 Q C 1.185 177.193 176.000 0.013 0.000 0.984 626 Q CA 1.779 57.587 55.803 0.008 0.000 0.846 626 Q CB -0.532 28.210 28.738 0.006 0.000 0.902 626 Q HN 0.975 nan 8.270 nan 0.000 0.421 627 T N -1.830 112.734 114.554 0.017 0.000 2.906 627 T HA 0.547 4.897 4.350 0.000 0.000 0.295 627 T C -2.872 171.840 174.700 0.021 0.000 1.061 627 T CA -2.393 59.721 62.100 0.023 0.000 1.000 627 T CB 2.238 71.131 68.868 0.042 0.000 1.103 627 T HN -0.235 nan 8.240 nan 0.000 0.486 628 P HA 0.326 nan 4.420 nan 0.000 0.265 628 P C -0.678 176.625 177.300 0.005 0.000 1.193 628 P CA -0.442 62.657 63.100 -0.002 0.000 0.765 628 P CB 0.592 32.277 31.700 -0.025 0.000 0.823 629 V N 3.965 123.868 119.914 -0.018 0.000 2.735 629 V HA 0.433 4.553 4.120 0.000 0.000 0.310 629 V C -0.786 175.291 176.094 -0.028 0.000 1.061 629 V CA -0.815 61.477 62.300 -0.013 0.000 0.913 629 V CB 1.497 33.276 31.823 -0.073 0.000 1.005 629 V HN 0.592 nan 8.190 nan 0.000 0.428 630 C N 8.078 127.408 119.300 0.050 0.000 2.637 630 C HA 0.764 5.224 4.460 0.000 0.000 0.418 630 C C 0.335 175.373 174.990 0.079 0.000 1.319 630 C CA -0.347 58.711 59.018 0.067 0.000 1.949 630 C CB -1.008 26.784 27.740 0.086 0.000 2.639 630 C HN 1.101 nan 8.230 nan 0.000 0.594 631 M N 0.956 120.568 119.600 0.020 0.000 2.732 631 M HA 0.682 5.162 4.480 0.000 0.000 0.272 631 M C -1.741 174.570 176.300 0.019 0.000 1.203 631 M CA -0.467 54.816 55.300 -0.028 0.000 0.841 631 M CB 1.894 34.345 32.600 -0.248 0.000 1.685 631 M HN 0.398 nan 8.290 nan 0.000 0.492 632 E N 0.859 121.087 120.200 0.047 0.000 2.393 632 E HA 0.517 4.867 4.350 0.000 0.000 0.273 632 E C -1.378 175.275 176.600 0.088 0.000 0.918 632 E CA -0.901 55.553 56.400 0.090 0.000 0.773 632 E CB 2.686 32.547 29.700 0.269 0.000 1.275 632 E HN 0.664 nan 8.360 nan 0.000 0.451 633 R N 0.826 121.356 120.500 0.050 0.000 2.585 633 R HA -0.026 4.314 4.340 0.000 0.000 0.275 633 R C 1.113 177.494 176.300 0.135 0.000 1.018 633 R CA 0.081 56.232 56.100 0.085 0.000 1.072 633 R CB 0.136 30.453 30.300 0.028 0.000 0.953 633 R HN 0.476 nan 8.270 nan 0.000 0.419 634 F N 2.556 122.537 119.950 0.052 0.000 2.250 634 F HA -0.212 4.315 4.527 0.000 0.000 0.301 634 F C 1.997 177.807 175.800 0.017 0.000 1.077 634 F CA 1.766 59.796 58.000 0.050 0.000 1.348 634 F CB 0.023 39.051 39.000 0.047 0.000 1.040 634 F HN 0.648 nan 8.300 nan 0.000 0.509 635 E N -0.547 119.675 120.200 0.036 0.000 2.347 635 E HA -0.165 4.185 4.350 0.000 0.000 0.196 635 E C 1.113 177.602 176.600 -0.186 0.000 1.008 635 E CA 1.305 57.665 56.400 -0.066 0.000 0.852 635 E CB 0.001 29.707 29.700 0.010 0.000 0.783 635 E HN 0.470 nan 8.360 nan 0.000 0.505 636 D N -1.169 119.101 120.400 -0.216 0.000 2.615 636 D HA 0.015 4.655 4.640 0.000 0.000 0.259 636 D C -0.339 175.554 176.300 -0.679 0.000 0.999 636 D CA 0.653 54.399 54.000 -0.423 0.000 0.938 636 D CB 0.391 40.978 40.800 -0.354 0.000 1.121 636 D HN 0.115 nan 8.370 nan 0.000 0.487 637 Y N 1.473 121.722 120.300 -0.085 0.000 2.445 637 Y HA 0.239 4.789 4.550 0.000 0.000 0.332 637 Y C 1.233 177.077 175.900 -0.094 0.000 1.037 637 Y CA -0.553 57.508 58.100 -0.065 0.000 1.296 637 Y CB 1.345 39.808 38.460 0.005 0.000 1.099 637 Y HN -0.264 nan 8.280 nan 0.000 0.496 638 Q N 0.934 120.652 119.800 -0.137 0.000 2.118 638 Q HA -0.312 4.028 4.340 0.000 0.000 0.211 638 Q C 1.414 177.523 176.000 0.182 0.000 0.998 638 Q CA 2.430 58.067 55.803 -0.277 0.000 0.872 638 Q CB -0.171 28.369 28.738 -0.331 0.000 0.925 638 Q HN 0.865 nan 8.270 nan 0.000 0.414 639 Y N 0.352 120.716 120.300 0.106 0.000 2.242 639 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 639 Y C 1.879 177.893 175.900 0.189 0.000 1.137 639 Y CA 1.146 59.334 58.100 0.146 0.000 1.181 639 Y CB 0.081 38.599 38.460 0.096 0.000 0.989 639 Y HN 0.084 nan 8.280 nan 0.000 0.527 640 M N -0.862 118.829 119.600 0.152 0.000 2.659 640 M HA 0.136 4.616 4.480 0.000 0.000 0.243 640 M C 1.785 178.149 176.300 0.106 0.000 1.111 640 M CA 0.948 56.310 55.300 0.103 0.000 1.070 640 M CB -1.055 31.624 32.600 0.133 0.000 1.525 640 M HN 0.420 nan 8.290 nan 0.000 0.517 641 G N -0.005 108.908 108.800 0.188 0.000 2.759 641 G HA2 0.122 4.082 3.960 0.000 0.000 0.208 641 G HA3 0.122 4.082 3.960 0.000 0.000 0.208 641 G C 0.701 175.805 174.900 0.340 0.000 1.076 641 G CA -0.393 44.887 45.100 0.300 0.000 0.789 641 G HN 0.306 nan 8.290 nan 0.000 0.546 642 R N -0.170 120.496 120.500 0.277 0.000 2.615 642 R HA 0.564 4.904 4.340 0.000 0.000 0.270 642 R C -0.775 175.595 176.300 0.117 0.000 1.081 642 R CA -0.122 56.029 56.100 0.084 0.000 1.154 642 R CB 0.474 30.833 30.300 0.098 0.000 1.063 642 R HN 0.330 nan 8.270 nan 0.000 0.519 643 F N -2.724 117.200 119.950 -0.044 0.000 2.708 643 F HA 0.379 4.906 4.527 0.000 0.000 0.309 643 F C -0.980 174.818 175.800 -0.004 0.000 1.120 643 F CA -1.182 56.793 58.000 -0.041 0.000 0.978 643 F CB 1.158 40.122 39.000 -0.058 0.000 1.283 643 F HN 0.522 nan 8.300 nan 0.000 0.439 644 T N 1.176 115.826 114.554 0.161 0.000 2.918 644 T HA 0.808 5.158 4.350 0.000 0.000 0.286 644 T C -1.420 173.421 174.700 0.235 0.000 1.026 644 T CA -0.720 61.428 62.100 0.080 0.000 1.031 644 T CB 1.717 70.575 68.868 -0.016 0.000 1.046 644 T HN 0.703 nan 8.240 nan 0.000 0.479 645 L N 2.091 123.435 121.223 0.201 0.000 2.329 645 L HA 0.639 4.979 4.340 0.000 0.000 0.279 645 L C 0.175 177.157 176.870 0.188 0.000 1.014 645 L CA -0.449 54.549 54.840 0.263 0.000 0.814 645 L CB 1.686 43.940 42.059 0.325 0.000 1.257 645 L HN 0.759 nan 8.230 nan 0.000 0.424 646 R N 1.470 122.094 120.500 0.208 0.000 2.483 646 R HA 0.254 4.594 4.340 0.000 0.000 0.303 646 R C -0.955 175.446 176.300 0.168 0.000 0.987 646 R CA -0.720 55.473 56.100 0.154 0.000 0.881 646 R CB 1.470 31.828 30.300 0.097 0.000 1.177 646 R HN 0.380 nan 8.270 nan 0.000 0.451 647 D N 2.993 123.493 120.400 0.166 0.000 2.767 647 D HA -0.040 4.600 4.640 0.000 0.000 0.231 647 D C 0.411 176.763 176.300 0.086 0.000 1.105 647 D CA 0.289 54.366 54.000 0.128 0.000 1.024 647 D CB 0.451 41.353 40.800 0.171 0.000 1.123 647 D HN 0.445 nan 8.370 nan 0.000 0.470 648 Q N 0.347 120.199 119.800 0.087 0.000 2.560 648 Q HA -0.176 4.164 4.340 0.000 0.000 0.185 648 Q C 1.399 177.434 176.000 0.057 0.000 0.829 648 Q CA 0.503 56.355 55.803 0.082 0.000 1.136 648 Q CB -0.324 28.472 28.738 0.098 0.000 1.125 648 Q HN 0.486 nan 8.270 nan 0.000 0.620 649 G N 0.080 108.911 108.800 0.052 0.000 2.404 649 G HA2 -0.130 3.830 3.960 0.000 0.000 0.214 649 G HA3 -0.130 3.830 3.960 0.000 0.000 0.214 649 G C 0.774 175.697 174.900 0.038 0.000 1.189 649 G CA 1.172 46.296 45.100 0.041 0.000 0.789 649 G HN 0.445 nan 8.290 nan 0.000 0.533 650 T N -2.416 112.165 114.554 0.045 0.000 2.762 650 T HA 0.461 4.811 4.350 0.000 0.000 0.301 650 T C -1.181 173.543 174.700 0.040 0.000 1.299 650 T CA -0.363 61.757 62.100 0.034 0.000 1.005 650 T CB 1.406 70.292 68.868 0.030 0.000 1.377 650 T HN -0.090 nan 8.240 nan 0.000 0.504 651 T N 2.649 117.216 114.554 0.020 0.000 2.776 651 T HA 0.328 4.678 4.350 0.000 0.000 0.292 651 T C 1.743 176.466 174.700 0.039 0.000 0.921 651 T CA 0.035 62.147 62.100 0.020 0.000 1.038 651 T CB 0.351 69.211 68.868 -0.014 0.000 0.910 651 T HN 0.763 nan 8.240 nan 0.000 0.536 652 V N 0.928 120.889 119.914 0.077 0.000 2.951 652 V HA 0.586 4.706 4.120 0.000 0.000 0.255 652 V C 0.778 176.902 176.094 0.049 0.000 1.088 652 V CA 0.669 63.013 62.300 0.073 0.000 1.109 652 V CB -0.862 31.035 31.823 0.124 0.000 0.724 652 V HN 0.889 nan 8.190 nan 0.000 0.471 653 A N -0.274 122.584 122.820 0.063 0.000 2.601 653 A HA 0.773 5.093 4.320 0.000 0.000 0.291 653 A C -0.841 176.741 177.584 -0.004 0.000 1.075 653 A CA 0.063 52.120 52.037 0.034 0.000 0.671 653 A CB 1.601 20.649 19.000 0.080 0.000 1.277 653 A HN 1.399 nan 8.150 nan 0.000 0.417 654 V N -1.552 118.311 119.914 -0.085 0.000 3.113 654 V HA 1.083 5.203 4.120 0.000 0.000 0.316 654 V C 0.117 175.989 176.094 -0.370 0.000 1.125 654 V CA 0.065 62.238 62.300 -0.211 0.000 1.026 654 V CB 1.496 33.208 31.823 -0.185 0.000 1.080 654 V HN 2.526 nan 8.190 nan 0.000 0.444 655 G N 1.059 109.412 108.800 -0.746 0.000 2.451 655 G HA2 0.595 4.555 3.960 0.000 0.000 0.292 655 G HA3 0.595 4.555 3.960 0.000 0.000 0.292 655 G C -1.811 172.432 174.900 -1.095 0.000 1.427 655 G CA -0.794 43.795 45.100 -0.852 0.000 0.792 655 G HN 1.106 nan 8.290 nan 0.000 0.498 656 K N -0.286 119.811 120.400 -0.505 0.000 2.468 656 K HA 0.663 4.983 4.320 0.000 0.000 0.252 656 K C -0.593 176.151 176.600 0.240 0.000 0.932 656 K CA -0.907 55.267 56.287 -0.188 0.000 0.794 656 K CB 2.740 34.908 32.500 -0.553 0.000 1.241 656 K HN 1.010 nan 8.250 nan 0.000 0.428 657 V N 2.169 122.332 119.914 0.415 0.000 2.572 657 V HA 0.045 4.165 4.120 0.000 0.000 0.291 657 V C 0.394 176.643 176.094 0.259 0.000 1.039 657 V CA 0.128 62.659 62.300 0.384 0.000 1.055 657 V CB 1.137 33.077 31.823 0.195 0.000 0.969 657 V HN 0.749 nan 8.190 nan 0.000 0.482 658 V N 5.432 125.483 119.914 0.229 0.000 3.570 658 V HA 0.495 4.615 4.120 0.000 0.000 0.257 658 V C 0.616 176.782 176.094 0.119 0.000 1.272 658 V CA 0.964 63.357 62.300 0.155 0.000 1.079 658 V CB -0.281 31.617 31.823 0.125 0.000 0.829 658 V HN 0.998 nan 8.190 nan 0.000 0.454 659 K N 0.845 121.328 120.400 0.138 0.000 2.589 659 K HA 0.334 4.654 4.320 0.000 0.000 0.253 659 K C -1.493 175.179 176.600 0.121 0.000 0.974 659 K CA -0.719 55.626 56.287 0.096 0.000 0.835 659 K CB 1.516 34.060 32.500 0.074 0.000 1.272 659 K HN 0.044 nan 8.250 nan 0.000 0.444 660 I N 5.525 126.134 120.570 0.065 0.000 2.452 660 I HA 0.090 4.260 4.170 0.000 0.000 0.287 660 I C 0.321 176.486 176.117 0.081 0.000 1.079 660 I CA -0.179 61.165 61.300 0.073 0.000 1.387 660 I CB 0.519 38.521 38.000 0.003 0.000 1.404 660 I HN 0.568 nan 8.210 nan 0.000 0.522 661 L N 7.722 129.007 121.223 0.103 0.000 2.389 661 L HA 0.168 4.508 4.340 0.000 0.000 0.265 661 L C 0.294 177.205 176.870 0.069 0.000 1.167 661 L CA -0.467 54.417 54.840 0.074 0.000 1.045 661 L CB -0.744 41.351 42.059 0.060 0.000 1.351 661 L HN 0.729 nan 8.230 nan 0.000 0.419 662 D N 0.000 120.443 120.400 0.072 0.000 6.856 662 D HA 0.000 4.640 4.640 0.000 0.000 0.175 662 D CA 0.000 54.043 54.000 0.072 0.000 0.868 662 D CB 0.000 40.830 40.800 0.049 0.000 0.688 662 D HN 0.000 nan 8.370 nan 0.000 0.683