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 3ccw_1_D DATA FIRST_RESID 458 DATA SEQUENCE GAKFLSDAEI IQLVNAKHXX XXXXXXLIET HERGVSIRRQ LLSKKLSEPS DATA SEQUENCE SLQYLPYRDY NYSLVMGACC ENVIGYMPIP VGVAGPLCLD EKEFQVPMAT DATA SEQUENCE TEGCLVASTN RGCRAIGLGG GASSRVLADG MTRGPVVRLP RACDSAEVKA DATA SEQUENCE WLETSEGFAV IKEAFDSTSR FARLQKLHTS IAGRNLYIRF QSRSGDAMGM DATA SEQUENCE NMISKGTEKA LSKLHEYFPE MQILAVSGNY CTDKKPAAIN WIEGRGKSVV DATA SEQUENCE CEAVIPAKVV REVLKTTTEA MIEVNINKNL VGSAMAGSIG GYNAHAANIV DATA SEQUENCE TAIYIACGQD AAQNVGSSNC ITLMEASGPT NEDLYISCTM PSIEIGTVGG DATA SEQUENCE GTNLLPQQAC LQMLGVQGAC KDNPGENARQ LARIVCGTVM AGELSLMAAL DATA SEQUENCE AA 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 458 G HA2 0.000 nan 3.960 nan 0.000 0.244 458 G HA3 0.000 3.936 3.960 -0.040 0.000 0.244 458 G C 0.000 174.994 174.900 0.156 0.000 0.946 458 G CA 0.000 45.235 45.100 0.225 0.000 0.502 459 A N 0.379 123.219 122.820 0.033 0.000 2.119 459 A HA 0.243 4.539 4.320 -0.040 0.000 0.216 459 A C 1.949 179.494 177.584 -0.065 0.000 1.152 459 A CA 2.151 54.187 52.037 -0.000 0.000 0.708 459 A CB -0.324 18.667 19.000 -0.015 0.000 0.805 459 A HN 0.373 nan 8.150 nan 0.000 0.460 460 K N -0.991 119.286 120.400 -0.204 0.000 2.211 460 K HA -0.049 4.247 4.320 -0.040 0.000 0.203 460 K C 0.717 177.090 176.600 -0.378 0.000 1.050 460 K CA 1.158 57.230 56.287 -0.358 0.000 0.945 460 K CB -0.214 31.945 32.500 -0.567 0.000 0.732 460 K HN 0.520 nan 8.250 nan 0.000 0.451 461 F N 0.678 120.626 119.950 -0.003 0.000 2.797 461 F HA 0.150 4.653 4.527 -0.040 0.000 0.302 461 F C 0.696 176.495 175.800 -0.002 0.000 1.130 461 F CA -0.281 57.717 58.000 -0.003 0.000 1.387 461 F CB 0.155 39.153 39.000 -0.004 0.000 1.107 461 F HN -0.132 nan 8.300 nan 0.000 0.577 462 L N -0.780 120.509 121.223 0.111 0.000 2.440 462 L HA 0.430 4.746 4.340 -0.040 0.000 0.262 462 L C 0.699 177.589 176.870 0.034 0.000 1.072 462 L CA -0.778 54.103 54.840 0.069 0.000 0.798 462 L CB 1.246 43.336 42.059 0.051 0.000 1.307 462 L HN -0.014 nan 8.230 nan 0.000 0.475 463 S N -2.372 113.344 115.700 0.027 0.000 2.766 463 S HA 0.298 4.744 4.470 -0.040 0.000 0.307 463 S C 0.248 174.853 174.600 0.008 0.000 1.121 463 S CA -0.737 57.472 58.200 0.015 0.000 0.980 463 S CB 1.539 64.750 63.200 0.017 0.000 1.159 463 S HN 0.561 nan 8.310 nan 0.000 0.546 464 D N 0.887 121.289 120.400 0.003 0.000 2.117 464 D HA 0.010 4.626 4.640 -0.040 0.000 0.198 464 D C 2.166 178.464 176.300 -0.003 0.000 0.982 464 D CA 1.706 55.704 54.000 -0.003 0.000 0.828 464 D CB -0.704 40.092 40.800 -0.006 0.000 0.967 464 D HN 0.678 nan 8.370 nan 0.000 0.464 465 A N 1.060 123.880 122.820 0.001 0.000 1.972 465 A HA -0.177 4.120 4.320 -0.040 0.000 0.219 465 A C 2.052 179.640 177.584 0.006 0.000 1.169 465 A CA 1.217 53.255 52.037 0.001 0.000 0.635 465 A CB -0.320 18.681 19.000 0.003 0.000 0.810 465 A HN 0.164 nan 8.150 nan 0.000 0.446 466 E N -0.525 119.681 120.200 0.011 0.000 2.112 466 E HA -0.073 4.253 4.350 -0.040 0.000 0.190 466 E C 1.849 178.460 176.600 0.019 0.000 0.979 466 E CA 0.991 57.402 56.400 0.017 0.000 0.814 466 E CB -0.182 29.531 29.700 0.023 0.000 0.762 466 E HN 0.711 nan 8.360 nan 0.000 0.460 467 I N 0.914 121.493 120.570 0.015 0.000 2.439 467 I HA -0.219 3.927 4.170 -0.040 0.000 0.251 467 I C 2.251 178.375 176.117 0.012 0.000 1.139 467 I CA 0.758 62.068 61.300 0.015 0.000 1.438 467 I CB -0.089 37.916 38.000 0.008 0.000 1.085 467 I HN 0.058 nan 8.210 nan 0.000 0.427 468 I N 0.252 120.824 120.570 0.004 0.000 2.315 468 I HA -0.304 3.842 4.170 -0.040 0.000 0.248 468 I C 2.654 178.774 176.117 0.006 0.000 1.117 468 I CA 1.328 62.628 61.300 -0.001 0.000 1.404 468 I CB -0.347 37.648 38.000 -0.009 0.000 1.071 468 I HN 0.319 nan 8.210 nan 0.000 0.419 469 Q N 0.574 120.382 119.800 0.012 0.000 2.170 469 Q HA -0.234 4.082 4.340 -0.040 0.000 0.203 469 Q C 2.240 178.260 176.000 0.034 0.000 0.976 469 Q CA 1.429 57.243 55.803 0.018 0.000 0.858 469 Q CB 0.071 28.821 28.738 0.021 0.000 0.907 469 Q HN 0.403 nan 8.270 nan 0.000 0.433 470 L N -0.530 120.720 121.223 0.046 0.000 2.095 470 L HA -0.091 4.225 4.340 -0.040 0.000 0.204 470 L C 2.029 178.942 176.870 0.072 0.000 1.080 470 L CA 1.100 55.990 54.840 0.083 0.000 0.759 470 L CB -0.170 41.936 42.059 0.078 0.000 0.914 470 L HN 0.021 nan 8.230 nan 0.000 0.439 471 V N -0.363 119.573 119.914 0.037 0.000 2.548 471 V HA -0.207 3.889 4.120 -0.040 0.000 0.249 471 V C 2.071 178.160 176.094 -0.007 0.000 1.055 471 V CA 1.796 64.107 62.300 0.018 0.000 1.065 471 V CB -0.947 30.882 31.823 0.009 0.000 0.681 471 V HN 0.514 nan 8.190 nan 0.000 0.462 472 N N 0.952 119.647 118.700 -0.008 0.000 2.166 472 N HA -0.108 4.608 4.740 -0.040 0.000 0.186 472 N C 1.381 176.866 175.510 -0.042 0.000 1.019 472 N CA 1.158 54.195 53.050 -0.021 0.000 0.856 472 N CB -0.208 38.271 38.487 -0.013 0.000 0.993 472 N HN 0.481 nan 8.380 nan 0.000 0.426 473 A N 0.983 123.776 122.820 -0.045 0.000 2.503 473 A HA 0.098 4.394 4.320 -0.040 0.000 0.263 473 A C -0.068 177.337 177.584 -0.298 0.000 1.360 473 A CA -0.094 51.877 52.037 -0.111 0.000 0.969 473 A CB -0.024 18.959 19.000 -0.028 0.000 1.000 473 A HN 0.081 nan 8.150 nan 0.000 0.530 474 K N 0.424 120.706 120.400 -0.198 0.000 3.071 474 K HA -0.180 4.116 4.320 -0.040 0.000 0.265 474 K C -0.386 176.058 176.600 -0.260 0.000 1.060 474 K CA 1.170 57.328 56.287 -0.214 0.000 0.767 474 K CB -2.290 30.077 32.500 -0.222 0.000 1.241 474 K HN 0.762 nan 8.250 nan 0.000 0.486 485 I N 0.681 121.245 120.570 -0.011 0.000 2.720 485 I HA 0.093 4.239 4.170 -0.040 0.000 0.287 485 I C 1.203 177.289 176.117 -0.052 0.000 1.090 485 I CA 0.188 61.472 61.300 -0.027 0.000 1.384 485 I CB 0.997 38.986 38.000 -0.018 0.000 1.420 485 I HN 0.146 nan 8.210 nan 0.000 0.575 486 E N 1.315 121.472 120.200 -0.072 0.000 2.415 486 E HA 0.018 4.344 4.350 -0.040 0.000 0.197 486 E C 0.234 176.754 176.600 -0.133 0.000 1.007 486 E CA 0.326 56.667 56.400 -0.099 0.000 0.890 486 E CB 0.392 30.033 29.700 -0.097 0.000 0.891 486 E HN 0.605 nan 8.360 nan 0.000 0.496 487 T N -2.117 112.373 114.554 -0.106 0.000 2.861 487 T HA 0.249 4.575 4.350 -0.040 0.000 0.287 487 T C 0.390 175.069 174.700 -0.035 0.000 1.003 487 T CA -0.504 61.541 62.100 -0.093 0.000 0.977 487 T CB 0.875 69.724 68.868 -0.031 0.000 0.996 487 T HN 0.083 nan 8.240 nan 0.000 0.448 488 H N 1.758 120.854 119.070 0.043 0.000 2.389 488 H HA 0.044 4.576 4.556 -0.040 0.000 0.299 488 H C 2.029 177.360 175.328 0.006 0.000 1.081 488 H CA 1.634 57.709 56.048 0.045 0.000 1.345 488 H CB 0.483 30.316 29.762 0.118 0.000 1.393 488 H HN 0.754 nan 8.280 nan 0.000 0.520 489 E N 0.889 121.211 120.200 0.205 0.000 2.152 489 E HA -0.152 4.174 4.350 -0.040 0.000 0.192 489 E C 2.258 178.945 176.600 0.145 0.000 0.983 489 E CA 0.329 56.838 56.400 0.182 0.000 0.818 489 E CB 0.180 30.032 29.700 0.253 0.000 0.758 489 E HN 0.309 nan 8.360 nan 0.000 0.467 490 R N -0.332 120.224 120.500 0.093 0.000 2.115 490 R HA -0.051 4.265 4.340 -0.040 0.000 0.226 490 R C 2.251 178.554 176.300 0.004 0.000 1.100 490 R CA 1.054 57.188 56.100 0.055 0.000 0.980 490 R CB -0.260 30.057 30.300 0.028 0.000 0.875 490 R HN 0.212 nan 8.270 nan 0.000 0.445 491 G N 0.083 108.883 108.800 0.000 0.000 2.422 491 G HA2 -0.195 3.741 3.960 -0.040 0.000 0.218 491 G HA3 -0.195 3.741 3.960 -0.040 0.000 0.218 491 G C 1.358 176.211 174.900 -0.077 0.000 1.146 491 G CA 0.731 45.818 45.100 -0.022 0.000 0.769 491 G HN 0.190 nan 8.290 nan 0.000 0.547 492 V N 0.562 120.398 119.914 -0.129 0.000 2.358 492 V HA -0.156 3.940 4.120 -0.040 0.000 0.246 492 V C 2.994 178.933 176.094 -0.258 0.000 1.047 492 V CA 2.125 64.291 62.300 -0.222 0.000 1.035 492 V CB -0.310 31.301 31.823 -0.354 0.000 0.658 492 V HN 0.448 nan 8.190 nan 0.000 0.452 493 S N -0.542 115.023 115.700 -0.224 0.000 2.368 493 S HA -0.124 4.322 4.470 -0.040 0.000 0.225 493 S C 1.916 176.397 174.600 -0.198 0.000 1.030 493 S CA 1.556 59.570 58.200 -0.309 0.000 0.999 493 S CB -0.305 62.837 63.200 -0.097 0.000 0.844 493 S HN 0.504 nan 8.310 nan 0.000 0.459 494 I N 0.599 121.099 120.570 -0.116 0.000 2.315 494 I HA -0.135 4.011 4.170 -0.040 0.000 0.248 494 I C 2.815 178.878 176.117 -0.091 0.000 1.117 494 I CA 1.043 62.294 61.300 -0.082 0.000 1.404 494 I CB -0.266 37.705 38.000 -0.049 0.000 1.071 494 I HN 0.246 nan 8.210 nan 0.000 0.419 495 R N 0.526 120.963 120.500 -0.104 0.000 2.115 495 R HA -0.105 4.211 4.340 -0.040 0.000 0.230 495 R C 2.423 178.656 176.300 -0.111 0.000 1.111 495 R CA 1.114 57.158 56.100 -0.093 0.000 0.976 495 R CB -0.038 30.209 30.300 -0.088 0.000 0.870 495 R HN 0.309 nan 8.270 nan 0.000 0.445 496 R N -0.094 120.307 120.500 -0.165 0.000 2.092 496 R HA -0.132 4.184 4.340 -0.040 0.000 0.231 496 R C 2.291 178.511 176.300 -0.133 0.000 1.119 496 R CA 1.469 57.463 56.100 -0.176 0.000 0.970 496 R CB -0.073 30.051 30.300 -0.293 0.000 0.864 496 R HN 0.314 nan 8.270 nan 0.000 0.440 497 Q N 0.314 120.041 119.800 -0.122 0.000 2.083 497 Q HA -0.046 4.270 4.340 -0.040 0.000 0.198 497 Q C 2.185 178.147 176.000 -0.064 0.000 0.969 497 Q CA 0.970 56.720 55.803 -0.087 0.000 0.838 497 Q CB 0.008 28.701 28.738 -0.075 0.000 0.900 497 Q HN 0.303 nan 8.270 nan 0.000 0.436 498 L N 0.279 121.465 121.223 -0.060 0.000 2.042 498 L HA -0.224 4.092 4.340 -0.040 0.000 0.210 498 L C 2.310 179.154 176.870 -0.044 0.000 1.076 498 L CA 0.702 55.515 54.840 -0.045 0.000 0.749 498 L CB -0.383 41.651 42.059 -0.041 0.000 0.893 498 L HN 0.287 nan 8.230 nan 0.000 0.432 499 L N -1.202 119.989 121.223 -0.053 0.000 2.109 499 L HA -0.126 4.190 4.340 -0.040 0.000 0.207 499 L C 2.567 179.411 176.870 -0.044 0.000 1.086 499 L CA 1.558 56.370 54.840 -0.046 0.000 0.760 499 L CB -0.512 41.515 42.059 -0.053 0.000 0.910 499 L HN 0.036 nan 8.230 nan 0.000 0.437 500 S N -0.566 115.103 115.700 -0.051 0.000 2.400 500 S HA -0.199 4.247 4.470 -0.040 0.000 0.232 500 S C 1.884 176.463 174.600 -0.035 0.000 1.025 500 S CA 1.295 59.468 58.200 -0.046 0.000 0.993 500 S CB -0.189 62.979 63.200 -0.054 0.000 0.808 500 S HN 0.511 nan 8.310 nan 0.000 0.478 501 K N 0.462 120.842 120.400 -0.033 0.000 2.280 501 K HA -0.057 4.239 4.320 -0.040 0.000 0.202 501 K C 1.693 178.280 176.600 -0.022 0.000 1.047 501 K CA 1.005 57.277 56.287 -0.026 0.000 0.942 501 K CB -0.019 32.467 32.500 -0.025 0.000 0.739 501 K HN 0.300 nan 8.250 nan 0.000 0.457 502 K N 0.196 120.582 120.400 -0.023 0.000 2.361 502 K HA 0.157 4.453 4.320 -0.040 0.000 0.194 502 K C 0.221 176.810 176.600 -0.018 0.000 1.032 502 K CA 0.003 56.279 56.287 -0.019 0.000 1.048 502 K CB 0.373 32.861 32.500 -0.019 0.000 0.842 502 K HN -0.009 nan 8.250 nan 0.000 0.526 503 L N 1.357 122.568 121.223 -0.020 0.000 2.350 503 L HA 0.115 4.431 4.340 -0.040 0.000 0.275 503 L C 1.608 178.469 176.870 -0.015 0.000 1.099 503 L CA -0.450 54.380 54.840 -0.018 0.000 0.808 503 L CB 1.532 43.579 42.059 -0.021 0.000 1.149 503 L HN 0.099 nan 8.230 nan 0.000 0.442 504 S N 1.060 116.753 115.700 -0.012 0.000 2.368 504 S HA -0.112 4.335 4.470 -0.040 0.000 0.224 504 S C 0.521 175.115 174.600 -0.010 0.000 1.029 504 S CA 0.575 58.770 58.200 -0.009 0.000 0.988 504 S CB -0.333 62.864 63.200 -0.007 0.000 0.838 504 S HN 0.695 nan 8.310 nan 0.000 0.462 505 E N 2.931 123.125 120.200 -0.009 0.000 2.028 505 E HA 0.255 4.581 4.350 -0.040 0.000 0.266 505 E C -2.022 174.568 176.600 -0.017 0.000 0.962 505 E CA -2.300 54.094 56.400 -0.010 0.000 0.784 505 E CB 1.293 30.991 29.700 -0.004 0.000 1.114 505 E HN 0.367 nan 8.360 nan 0.000 0.414 506 P HA -0.149 nan 4.420 nan 0.000 0.225 506 P C 1.194 178.471 177.300 -0.039 0.000 1.156 506 P CA 0.858 63.940 63.100 -0.031 0.000 0.787 506 P CB 0.280 31.962 31.700 -0.031 0.000 0.802 507 S N -0.131 115.548 115.700 -0.034 0.000 2.603 507 S HA -0.049 4.397 4.470 -0.040 0.000 0.229 507 S C 1.913 176.490 174.600 -0.039 0.000 0.972 507 S CA 0.780 58.954 58.200 -0.044 0.000 0.935 507 S CB -1.343 61.838 63.200 -0.032 0.000 0.769 507 S HN 0.276 nan 8.310 nan 0.000 0.536 508 S N 1.436 117.122 115.700 -0.023 0.000 2.423 508 S HA 0.046 4.492 4.470 -0.040 0.000 0.231 508 S C 1.467 176.058 174.600 -0.015 0.000 1.014 508 S CA 0.464 58.660 58.200 -0.006 0.000 0.965 508 S CB -0.581 62.616 63.200 -0.004 0.000 0.785 508 S HN 0.411 nan 8.310 nan 0.000 0.495 509 L N 1.593 122.789 121.223 -0.046 0.000 2.492 509 L HA 0.226 4.542 4.340 -0.040 0.000 0.223 509 L C 2.639 179.457 176.870 -0.086 0.000 1.132 509 L CA 0.929 55.734 54.840 -0.059 0.000 0.850 509 L CB -0.861 41.149 42.059 -0.081 0.000 0.966 509 L HN 0.363 nan 8.230 nan 0.000 0.454 510 Q N -1.256 118.458 119.800 -0.144 0.000 2.181 510 Q HA -0.192 4.124 4.340 -0.040 0.000 0.205 510 Q C 1.111 176.862 176.000 -0.415 0.000 0.980 510 Q CA 1.730 57.351 55.803 -0.303 0.000 0.862 510 Q CB -0.093 28.379 28.738 -0.443 0.000 0.905 510 Q HN 0.565 nan 8.270 nan 0.000 0.429 511 Y N -0.712 119.583 120.300 -0.008 0.000 2.467 511 Y HA 0.159 4.685 4.550 -0.040 0.000 0.250 511 Y C 0.216 176.092 175.900 -0.040 0.000 1.155 511 Y CA -0.811 57.280 58.100 -0.016 0.000 1.249 511 Y CB 0.792 39.244 38.460 -0.013 0.000 1.146 511 Y HN 0.037 nan 8.280 nan 0.000 0.524 512 L N 4.606 125.857 121.223 0.047 0.000 2.385 512 L HA 0.344 4.660 4.340 -0.040 0.000 0.281 512 L C -2.428 174.402 176.870 -0.066 0.000 1.106 512 L CA -2.146 52.675 54.840 -0.030 0.000 0.856 512 L CB 0.110 42.145 42.059 -0.040 0.000 1.186 512 L HN -0.157 nan 8.230 nan 0.000 0.453 513 P HA 0.160 nan 4.420 nan 0.000 0.274 513 P C -0.972 176.171 177.300 -0.261 0.000 1.246 513 P CA 0.162 63.100 63.100 -0.271 0.000 0.795 513 P CB 0.627 32.020 31.700 -0.512 0.000 1.006 514 Y N -2.378 117.826 120.300 -0.160 0.000 2.580 514 Y HA 0.360 4.886 4.550 -0.040 0.000 0.290 514 Y C 0.444 176.584 175.900 0.399 0.000 0.981 514 Y CA -0.566 57.620 58.100 0.142 0.000 1.120 514 Y CB 0.095 38.617 38.460 0.104 0.000 1.415 514 Y HN -0.031 nan 8.280 nan 0.000 0.588 515 R N 3.312 123.583 120.500 -0.381 0.000 2.442 515 R HA 0.069 4.386 4.340 -0.040 0.000 0.291 515 R C -0.486 175.838 176.300 0.039 0.000 1.069 515 R CA 0.968 56.840 56.100 -0.379 0.000 1.022 515 R CB 0.045 30.128 30.300 -0.362 0.000 0.976 515 R HN 0.520 nan 8.270 nan 0.000 0.443 516 D N 1.408 121.846 120.400 0.062 0.000 2.800 516 D HA -0.273 4.343 4.640 -0.040 0.000 0.232 516 D C -0.616 175.724 176.300 0.067 0.000 1.137 516 D CA 1.084 55.125 54.000 0.068 0.000 0.718 516 D CB -1.322 39.493 40.800 0.025 0.000 1.084 516 D HN 0.498 nan 8.370 nan 0.000 0.432 517 Y N 1.262 121.519 120.300 -0.071 0.000 2.387 517 Y HA 0.285 4.811 4.550 -0.040 0.000 0.330 517 Y C 0.552 176.203 175.900 -0.415 0.000 1.133 517 Y CA -1.010 56.872 58.100 -0.362 0.000 1.152 517 Y CB 0.883 38.993 38.460 -0.584 0.000 1.215 517 Y HN -0.076 nan 8.280 nan 0.000 0.466 518 N N 4.936 122.992 118.700 -1.074 0.000 2.508 518 N HA -0.009 4.708 4.740 -0.040 0.000 0.253 518 N C -0.351 174.759 175.510 -0.666 0.000 1.145 518 N CA 0.040 52.690 53.050 -0.667 0.000 0.973 518 N CB 0.115 38.287 38.487 -0.525 0.000 1.305 518 N HN 0.780 nan 8.380 nan 0.000 0.506 519 Y N 1.040 121.260 120.300 -0.133 0.000 2.544 519 Y HA -0.116 4.410 4.550 -0.040 0.000 0.286 519 Y C 2.611 178.360 175.900 -0.253 0.000 1.141 519 Y CA 0.301 58.360 58.100 -0.067 0.000 1.299 519 Y CB 0.212 38.693 38.460 0.035 0.000 1.030 519 Y HN 0.597 nan 8.280 nan 0.000 0.543 520 S N 0.268 115.922 115.700 -0.077 0.000 2.370 520 S HA -0.204 4.242 4.470 -0.040 0.000 0.226 520 S C 1.688 176.238 174.600 -0.084 0.000 1.033 520 S CA 1.311 59.459 58.200 -0.086 0.000 1.011 520 S CB -0.836 62.422 63.200 0.097 0.000 0.852 520 S HN 0.534 nan 8.310 nan 0.000 0.457 521 L N 0.877 122.048 121.223 -0.087 0.000 2.395 521 L HA 0.133 4.449 4.340 -0.040 0.000 0.218 521 L C 2.250 179.099 176.870 -0.034 0.000 1.130 521 L CA 0.200 55.003 54.840 -0.061 0.000 0.826 521 L CB -0.281 41.727 42.059 -0.085 0.000 0.941 521 L HN 0.240 nan 8.230 nan 0.000 0.451 522 V N -1.582 118.320 119.914 -0.020 0.000 2.685 522 V HA 0.032 4.128 4.120 -0.040 0.000 0.244 522 V C 1.286 177.397 176.094 0.029 0.000 1.054 522 V CA 0.501 62.829 62.300 0.047 0.000 1.076 522 V CB -0.162 31.760 31.823 0.166 0.000 0.725 522 V HN 0.228 nan 8.190 nan 0.000 0.467 523 M N 0.968 120.549 119.600 -0.031 0.000 2.227 523 M HA 0.326 4.782 4.480 -0.040 0.000 0.349 523 M C 1.469 177.768 176.300 -0.002 0.000 1.443 523 M CA 1.060 56.338 55.300 -0.035 0.000 1.110 523 M CB -0.717 31.798 32.600 -0.142 0.000 1.773 523 M HN 0.432 nan 8.290 nan 0.000 0.463 524 G N 2.674 111.484 108.800 0.018 0.000 2.284 524 G HA2 -0.291 3.645 3.960 -0.040 0.000 0.247 524 G HA3 -0.291 3.645 3.960 -0.040 0.000 0.247 524 G C 0.807 175.719 174.900 0.020 0.000 1.012 524 G CA 0.796 45.910 45.100 0.022 0.000 0.618 524 G HN 0.819 nan 8.290 nan 0.000 0.521 525 A N -1.376 121.455 122.820 0.019 0.000 1.944 525 A HA 0.535 4.832 4.320 -0.040 0.000 0.207 525 A C 2.277 179.875 177.584 0.023 0.000 1.265 525 A CA 2.196 54.243 52.037 0.018 0.000 0.712 525 A CB -0.261 18.746 19.000 0.012 0.000 0.915 525 A HN 0.969 nan 8.150 nan 0.000 0.470 526 C N -2.561 116.758 119.300 0.031 0.000 2.553 526 C HA 0.491 4.927 4.460 -0.040 0.000 0.447 526 C C 0.734 175.752 174.990 0.047 0.000 1.351 526 C CA -0.265 58.776 59.018 0.039 0.000 2.354 526 C CB -0.223 27.547 27.740 0.048 0.000 2.905 526 C HN 0.597 nan 8.230 nan 0.000 0.554 527 C N 1.162 120.496 119.300 0.057 0.000 2.985 527 C HA 0.667 5.103 4.460 -0.040 0.000 0.314 527 C C -1.686 173.336 174.990 0.054 0.000 1.215 527 C CA -0.297 58.757 59.018 0.061 0.000 1.414 527 C CB 1.172 28.963 27.740 0.086 0.000 1.842 527 C HN 0.536 nan 8.230 nan 0.000 0.477 528 E N 1.650 121.875 120.200 0.042 0.000 2.320 528 E HA 0.512 4.838 4.350 -0.040 0.000 0.264 528 E C -0.333 176.281 176.600 0.024 0.000 0.923 528 E CA -0.548 55.870 56.400 0.031 0.000 0.796 528 E CB 0.555 30.269 29.700 0.023 0.000 1.262 528 E HN 0.590 nan 8.360 nan 0.000 0.428 529 N N -0.493 118.214 118.700 0.011 0.000 2.714 529 N HA -0.147 4.569 4.740 -0.040 0.000 0.252 529 N C -0.907 174.601 175.510 -0.004 0.000 1.014 529 N CA 0.467 53.516 53.050 -0.002 0.000 0.735 529 N CB -1.416 37.070 38.487 -0.002 0.000 0.924 529 N HN 0.184 nan 8.380 nan 0.000 0.540 530 V N 1.373 121.287 119.914 -0.001 0.000 2.555 530 V HA 0.153 4.249 4.120 -0.040 0.000 0.286 530 V C 1.773 177.846 176.094 -0.034 0.000 1.044 530 V CA -0.066 62.245 62.300 0.019 0.000 1.026 530 V CB 1.099 32.967 31.823 0.074 0.000 0.981 530 V HN 0.380 nan 8.190 nan 0.000 0.480 531 I N 1.468 122.032 120.570 -0.010 0.000 3.947 531 I HA 0.791 4.937 4.170 -0.040 0.000 0.327 531 I C 0.574 176.685 176.117 -0.011 0.000 1.519 531 I CA 0.153 61.417 61.300 -0.059 0.000 1.122 531 I CB 0.392 38.353 38.000 -0.066 0.000 1.146 531 I HN 0.760 nan 8.210 nan 0.000 0.442 532 G N 1.551 110.425 108.800 0.124 0.000 2.278 532 G HA2 0.128 4.064 3.960 -0.040 0.000 0.265 532 G HA3 0.128 4.064 3.960 -0.040 0.000 0.265 532 G C -1.666 173.342 174.900 0.181 0.000 1.329 532 G CA -0.296 44.923 45.100 0.198 0.000 1.017 532 G HN 0.498 nan 8.290 nan 0.000 0.472 533 Y N -2.677 117.618 120.300 -0.008 0.000 2.615 533 Y HA 0.883 5.410 4.550 -0.040 0.000 0.341 533 Y C -0.497 175.355 175.900 -0.081 0.000 1.089 533 Y CA -1.909 56.098 58.100 -0.155 0.000 1.049 533 Y CB 1.930 40.099 38.460 -0.485 0.000 1.296 533 Y HN 0.825 nan 8.280 nan 0.000 0.470 534 M N 3.988 123.658 119.600 0.116 0.000 2.043 534 M HA 0.566 5.022 4.480 -0.040 0.000 0.322 534 M C -3.027 173.355 176.300 0.136 0.000 0.962 534 M CA -3.140 52.201 55.300 0.068 0.000 0.927 534 M CB 0.768 33.391 32.600 0.038 0.000 1.466 534 M HN 0.499 nan 8.290 nan 0.000 0.412 535 P HA 0.322 nan 4.420 nan 0.000 0.276 535 P C -1.181 176.164 177.300 0.075 0.000 1.243 535 P CA -0.151 63.035 63.100 0.143 0.000 0.768 535 P CB 0.310 32.105 31.700 0.157 0.000 0.856 536 I N 5.025 125.631 120.570 0.059 0.000 2.382 536 I HA 0.282 4.428 4.170 -0.040 0.000 0.286 536 I C -2.195 173.944 176.117 0.036 0.000 1.002 536 I CA -3.071 58.254 61.300 0.042 0.000 1.135 536 I CB 0.920 38.942 38.000 0.037 0.000 1.288 536 I HN 0.143 nan 8.210 nan 0.000 0.448 537 P HA 0.107 nan 4.420 nan 0.000 0.264 537 P C -0.482 176.833 177.300 0.025 0.000 1.193 537 P CA 0.016 63.132 63.100 0.027 0.000 0.763 537 P CB 0.604 32.317 31.700 0.022 0.000 0.810 538 V N 3.532 123.460 119.914 0.024 0.000 2.384 538 V HA 0.638 4.734 4.120 -0.040 0.000 0.287 538 V C 0.808 176.914 176.094 0.021 0.000 1.020 538 V CA -0.286 62.028 62.300 0.023 0.000 0.850 538 V CB 1.451 33.286 31.823 0.021 0.000 0.987 538 V HN 0.760 nan 8.190 nan 0.000 0.436 539 G N 3.112 111.925 108.800 0.022 0.000 2.537 539 G HA2 0.681 4.617 3.960 -0.040 0.000 0.323 539 G HA3 0.681 4.617 3.960 -0.040 0.000 0.323 539 G C -1.225 173.690 174.900 0.024 0.000 1.207 539 G CA -0.650 44.463 45.100 0.021 0.000 0.976 539 G HN 0.525 nan 8.290 nan 0.000 0.487 540 V N 0.377 120.305 119.914 0.024 0.000 2.444 540 V HA 0.649 4.745 4.120 -0.040 0.000 0.294 540 V C 0.234 176.346 176.094 0.029 0.000 1.022 540 V CA -0.822 61.494 62.300 0.028 0.000 0.850 540 V CB 1.236 33.076 31.823 0.028 0.000 0.992 540 V HN 1.057 nan 8.190 nan 0.000 0.426 541 A N 3.794 126.634 122.820 0.034 0.000 2.249 541 A HA 0.955 5.251 4.320 -0.040 0.000 0.314 541 A C 0.363 177.974 177.584 0.045 0.000 1.290 541 A CA 0.292 52.350 52.037 0.035 0.000 0.893 541 A CB 0.676 19.696 19.000 0.033 0.000 1.165 541 A HN 1.418 nan 8.150 nan 0.000 0.530 542 G N 2.160 110.984 108.800 0.041 0.000 2.356 542 G HA2 0.598 4.534 3.960 -0.040 0.000 0.294 542 G HA3 0.598 4.534 3.960 -0.040 0.000 0.294 542 G C -3.435 171.484 174.900 0.032 0.000 1.423 542 G CA -0.662 44.467 45.100 0.047 0.000 0.806 542 G HN 0.552 nan 8.290 nan 0.000 0.527 543 P HA 0.455 nan 4.420 nan 0.000 0.275 543 P C -0.818 176.514 177.300 0.053 0.000 1.227 543 P CA -0.416 62.705 63.100 0.035 0.000 0.781 543 P CB 1.885 33.589 31.700 0.008 0.000 0.906 544 L N 4.139 125.419 121.223 0.095 0.000 2.265 544 L HA 0.315 4.631 4.340 -0.040 0.000 0.289 544 L C -0.684 176.263 176.870 0.128 0.000 1.033 544 L CA -0.393 54.517 54.840 0.115 0.000 0.814 544 L CB 0.228 42.378 42.059 0.151 0.000 1.203 544 L HN 0.370 nan 8.230 nan 0.000 0.423 545 C N 6.272 125.619 119.300 0.079 0.000 2.322 545 C HA 0.573 5.009 4.460 -0.040 0.000 0.343 545 C C -0.106 174.939 174.990 0.093 0.000 1.190 545 C CA -0.604 58.449 59.018 0.059 0.000 1.704 545 C CB -0.731 27.026 27.740 0.028 0.000 2.293 545 C HN 0.685 nan 8.230 nan 0.000 0.523 546 L N 4.547 125.857 121.223 0.144 0.000 2.441 546 L HA 0.440 4.757 4.340 -0.040 0.000 0.270 546 L C -0.301 176.672 176.870 0.170 0.000 0.973 546 L CA 0.487 55.437 54.840 0.183 0.000 0.842 546 L CB 0.860 43.094 42.059 0.290 0.000 1.239 546 L HN 0.711 nan 8.230 nan 0.000 0.406 547 D N 4.359 124.821 120.400 0.103 0.000 2.689 547 D HA -0.239 4.377 4.640 -0.040 0.000 0.237 547 D C 0.320 176.651 176.300 0.052 0.000 1.148 547 D CA 1.280 55.327 54.000 0.079 0.000 0.656 547 D CB -0.402 40.456 40.800 0.097 0.000 1.050 547 D HN 0.977 nan 8.370 nan 0.000 0.426 548 E N -2.590 117.628 120.200 0.029 0.000 3.496 548 E HA -0.272 4.054 4.350 -0.040 0.000 0.300 548 E C 0.224 176.799 176.600 -0.041 0.000 0.877 548 E CA 1.293 57.692 56.400 -0.001 0.000 1.050 548 E CB -0.658 29.042 29.700 0.001 0.000 1.532 548 E HN 0.531 nan 8.360 nan 0.000 0.447 549 K N 0.310 120.668 120.400 -0.069 0.000 2.313 549 K HA 0.565 4.861 4.320 -0.040 0.000 0.235 549 K C -0.297 176.130 176.600 -0.288 0.000 1.035 549 K CA -0.725 55.427 56.287 -0.226 0.000 0.868 549 K CB 1.474 33.751 32.500 -0.372 0.000 1.232 549 K HN -0.044 nan 8.250 nan 0.000 0.459 550 E N 0.879 120.811 120.200 -0.447 0.000 2.222 550 E HA 0.377 4.703 4.350 -0.040 0.000 0.267 550 E C -1.384 174.897 176.600 -0.533 0.000 0.884 550 E CA -0.556 55.649 56.400 -0.324 0.000 0.764 550 E CB 1.502 31.104 29.700 -0.163 0.000 1.169 550 E HN 0.262 nan 8.360 nan 0.000 0.413 551 F N 1.435 121.385 119.950 0.001 0.000 2.529 551 F HA 0.227 4.729 4.527 -0.041 0.000 0.320 551 F C 0.137 175.939 175.800 0.002 0.000 1.118 551 F CA -1.049 56.952 58.000 0.001 0.000 0.915 551 F CB 1.823 40.824 39.000 0.002 0.000 1.161 551 F HN 0.106 nan 8.300 nan 0.000 0.445 552 Q N 3.667 123.575 119.800 0.179 0.000 2.421 552 Q HA 0.330 4.646 4.340 -0.040 0.000 0.242 552 Q C -0.677 175.389 176.000 0.109 0.000 1.024 552 Q CA -0.436 55.432 55.803 0.108 0.000 0.891 552 Q CB 1.792 30.569 28.738 0.064 0.000 1.222 552 Q HN 0.374 nan 8.270 nan 0.000 0.483 553 V N 5.814 125.781 119.914 0.089 0.000 2.385 553 V HA 0.266 4.362 4.120 -0.040 0.000 0.269 553 V C -1.917 174.202 176.094 0.040 0.000 1.043 553 V CA -1.620 60.715 62.300 0.058 0.000 0.906 553 V CB 0.992 32.839 31.823 0.040 0.000 0.995 553 V HN 0.540 nan 8.190 nan 0.000 0.467 554 P HA 0.434 nan 4.420 nan 0.000 0.279 554 P C -0.922 176.395 177.300 0.028 0.000 1.239 554 P CA -0.469 62.648 63.100 0.028 0.000 0.789 554 P CB 1.022 32.737 31.700 0.024 0.000 0.933 555 M N 1.987 121.603 119.600 0.028 0.000 2.122 555 M HA 0.423 4.879 4.480 -0.040 0.000 0.269 555 M C -0.720 175.597 176.300 0.028 0.000 0.954 555 M CA -0.549 54.769 55.300 0.028 0.000 0.998 555 M CB 2.360 34.975 32.600 0.025 0.000 1.755 555 M HN 0.282 nan 8.290 nan 0.000 0.459 556 A N 2.479 125.318 122.820 0.032 0.000 2.279 556 A HA 0.774 5.070 4.320 -0.040 0.000 0.306 556 A C -0.159 177.442 177.584 0.029 0.000 1.300 556 A CA -0.199 51.856 52.037 0.031 0.000 0.925 556 A CB 0.610 19.630 19.000 0.034 0.000 1.152 556 A HN 0.726 nan 8.150 nan 0.000 0.544 557 T N 0.185 114.754 114.554 0.026 0.000 2.821 557 T HA 0.553 4.879 4.350 -0.040 0.000 0.306 557 T C 0.371 175.084 174.700 0.020 0.000 1.313 557 T CA 0.356 62.470 62.100 0.023 0.000 1.012 557 T CB 1.401 70.282 68.868 0.023 0.000 1.298 557 T HN 0.981 nan 8.240 nan 0.000 0.502 558 T N -0.669 113.896 114.554 0.017 0.000 3.200 558 T HA 0.388 4.714 4.350 -0.040 0.000 0.284 558 T C 0.156 174.863 174.700 0.011 0.000 1.009 558 T CA -0.365 61.743 62.100 0.014 0.000 0.907 558 T CB -0.070 68.805 68.868 0.012 0.000 1.120 558 T HN 0.586 nan 8.240 nan 0.000 0.534 559 E N 1.435 121.643 120.200 0.014 0.000 2.146 559 E HA 0.529 4.856 4.350 -0.040 0.000 0.282 559 E C 0.607 177.215 176.600 0.012 0.000 0.989 559 E CA -0.816 55.591 56.400 0.013 0.000 0.799 559 E CB 0.580 30.291 29.700 0.018 0.000 1.088 559 E HN 0.446 nan 8.360 nan 0.000 0.397 560 G N 2.667 111.470 108.800 0.006 0.000 2.414 560 G HA2 0.035 3.972 3.960 -0.040 0.000 0.236 560 G HA3 0.035 3.972 3.960 -0.040 0.000 0.236 560 G C 0.546 175.449 174.900 0.004 0.000 1.293 560 G CA 0.042 45.145 45.100 0.004 0.000 0.869 560 G HN 0.958 nan 8.290 nan 0.000 0.556 561 C N 0.932 120.236 119.300 0.007 0.000 4.784 561 C HA -0.186 4.250 4.460 -0.040 0.000 0.261 561 C C 2.310 177.310 174.990 0.016 0.000 1.492 561 C CA 0.586 59.608 59.018 0.007 0.000 1.622 561 C CB -2.101 25.637 27.740 -0.004 0.000 1.855 561 C HN 0.873 nan 8.230 nan 0.000 0.662 562 L N 1.287 122.526 121.223 0.027 0.000 2.093 562 L HA -0.005 4.311 4.340 -0.040 0.000 0.208 562 L C 2.171 179.074 176.870 0.054 0.000 1.085 562 L CA 2.537 57.409 54.840 0.054 0.000 0.755 562 L CB -0.456 41.640 42.059 0.062 0.000 0.904 562 L HN 0.332 nan 8.230 nan 0.000 0.435 563 V N -0.125 119.811 119.914 0.037 0.000 2.488 563 V HA -0.118 3.978 4.120 -0.040 0.000 0.246 563 V C 2.781 178.893 176.094 0.030 0.000 1.046 563 V CA 1.246 63.566 62.300 0.033 0.000 1.053 563 V CB -1.162 30.677 31.823 0.026 0.000 0.679 563 V HN 0.563 nan 8.190 nan 0.000 0.458 564 A N -0.433 122.402 122.820 0.024 0.000 1.902 564 A HA -0.241 4.055 4.320 -0.040 0.000 0.217 564 A C 2.556 180.154 177.584 0.023 0.000 1.181 564 A CA 2.315 54.364 52.037 0.020 0.000 0.623 564 A CB -0.712 18.296 19.000 0.013 0.000 0.818 564 A HN 0.478 nan 8.150 nan 0.000 0.443 565 S N -1.150 114.566 115.700 0.028 0.000 2.387 565 S HA -0.110 4.336 4.470 -0.040 0.000 0.226 565 S C 2.030 176.659 174.600 0.048 0.000 1.026 565 S CA 1.985 60.203 58.200 0.030 0.000 0.972 565 S CB -0.555 62.659 63.200 0.024 0.000 0.814 565 S HN 0.616 nan 8.310 nan 0.000 0.477 566 T N 1.961 116.551 114.554 0.061 0.000 2.777 566 T HA -0.059 4.267 4.350 -0.040 0.000 0.266 566 T C 1.747 176.470 174.700 0.039 0.000 1.040 566 T CA 1.508 63.642 62.100 0.056 0.000 1.141 566 T CB -0.694 68.202 68.868 0.047 0.000 0.868 566 T HN 0.468 nan 8.240 nan 0.000 0.444 567 N N 0.964 119.684 118.700 0.033 0.000 2.104 567 N HA -0.100 4.616 4.740 -0.040 0.000 0.190 567 N C 1.913 177.438 175.510 0.024 0.000 1.024 567 N CA 1.169 54.236 53.050 0.028 0.000 0.853 567 N CB -0.158 38.344 38.487 0.024 0.000 1.008 567 N HN 0.305 nan 8.380 nan 0.000 0.424 568 R N -0.574 119.940 120.500 0.023 0.000 2.092 568 R HA -0.040 4.276 4.340 -0.040 0.000 0.231 568 R C 2.115 178.427 176.300 0.020 0.000 1.119 568 R CA 1.487 57.598 56.100 0.019 0.000 0.970 568 R CB -0.634 29.675 30.300 0.015 0.000 0.864 568 R HN 0.316 nan 8.270 nan 0.000 0.440 569 G N 0.183 108.999 108.800 0.026 0.000 2.418 569 G HA2 -0.280 3.656 3.960 -0.040 0.000 0.217 569 G HA3 -0.280 3.656 3.960 -0.040 0.000 0.217 569 G C 1.528 176.441 174.900 0.021 0.000 1.158 569 G CA 0.977 46.092 45.100 0.025 0.000 0.771 569 G HN 0.425 nan 8.290 nan 0.000 0.545 570 C N -0.112 119.203 119.300 0.025 0.000 2.429 570 C HA 0.037 4.473 4.460 -0.040 0.000 0.277 570 C C 2.840 177.844 174.990 0.023 0.000 1.262 570 C CA 0.987 60.022 59.018 0.027 0.000 1.733 570 C CB -0.706 27.054 27.740 0.034 0.000 2.010 570 C HN 0.515 nan 8.230 nan 0.000 0.483 571 R N 1.652 122.164 120.500 0.020 0.000 2.096 571 R HA -0.039 4.277 4.340 -0.040 0.000 0.235 571 R C 2.073 178.381 176.300 0.013 0.000 1.127 571 R CA 1.931 58.041 56.100 0.016 0.000 0.968 571 R CB -0.619 29.689 30.300 0.014 0.000 0.861 571 R HN 0.454 nan 8.270 nan 0.000 0.440 572 A N 0.236 123.064 122.820 0.013 0.000 1.898 572 A HA -0.050 4.246 4.320 -0.040 0.000 0.216 572 A C 2.242 179.832 177.584 0.010 0.000 1.181 572 A CA 1.464 53.508 52.037 0.011 0.000 0.620 572 A CB -0.487 18.518 19.000 0.010 0.000 0.819 572 A HN 0.359 nan 8.150 nan 0.000 0.442 573 I N -0.328 120.249 120.570 0.011 0.000 2.315 573 I HA -0.170 3.976 4.170 -0.040 0.000 0.248 573 I C 2.651 178.778 176.117 0.015 0.000 1.117 573 I CA 1.018 62.325 61.300 0.011 0.000 1.404 573 I CB -0.467 37.541 38.000 0.013 0.000 1.071 573 I HN 0.399 nan 8.210 nan 0.000 0.419 574 G N 0.933 109.743 108.800 0.017 0.000 2.421 574 G HA2 -0.177 3.759 3.960 -0.040 0.000 0.216 574 G HA3 -0.177 3.759 3.960 -0.040 0.000 0.216 574 G C 1.667 176.574 174.900 0.012 0.000 1.171 574 G CA 0.392 45.501 45.100 0.015 0.000 0.775 574 G HN 0.272 nan 8.290 nan 0.000 0.543 575 L N 0.798 122.028 121.223 0.011 0.000 2.275 575 L HA 0.079 4.395 4.340 -0.040 0.000 0.215 575 L C 2.595 179.472 176.870 0.012 0.000 1.119 575 L CA 0.591 55.438 54.840 0.010 0.000 0.790 575 L CB -0.103 41.961 42.059 0.010 0.000 0.919 575 L HN 0.323 nan 8.230 nan 0.000 0.443 576 G N -1.454 107.354 108.800 0.014 0.000 3.383 576 G HA2 0.334 4.270 3.960 -0.040 0.000 0.251 576 G HA3 0.334 4.270 3.960 -0.040 0.000 0.251 576 G C 1.180 176.092 174.900 0.020 0.000 1.203 576 G CA 0.415 45.526 45.100 0.017 0.000 0.852 576 G HN 0.439 nan 8.290 nan 0.000 0.531 577 G N -1.385 107.425 108.800 0.017 0.000 2.199 577 G HA2 0.247 4.183 3.960 -0.040 0.000 0.254 577 G HA3 0.247 4.183 3.960 -0.040 0.000 0.254 577 G C 1.005 175.917 174.900 0.020 0.000 0.982 577 G CA 0.555 45.666 45.100 0.018 0.000 0.632 577 G HN 2.176 nan 8.290 nan 0.000 0.529 578 G N -1.070 107.743 108.800 0.021 0.000 2.710 578 G HA2 0.472 4.408 3.960 -0.040 0.000 0.668 578 G HA3 0.472 4.408 3.960 -0.040 0.000 0.668 578 G C 0.068 174.984 174.900 0.027 0.000 1.320 578 G CA 0.812 45.927 45.100 0.025 0.000 0.860 578 G HN 2.217 nan 8.290 nan 0.000 0.538 579 A N -0.346 122.494 122.820 0.033 0.000 2.320 579 A HA 0.939 5.235 4.320 -0.040 0.000 0.334 579 A C 0.367 177.975 177.584 0.040 0.000 1.147 579 A CA 0.532 52.586 52.037 0.028 0.000 0.820 579 A CB 1.466 20.479 19.000 0.021 0.000 1.218 579 A HN 1.945 nan 8.150 nan 0.000 0.482 580 S N 0.459 116.180 115.700 0.035 0.000 2.500 580 S HA 0.757 5.203 4.470 -0.040 0.000 0.301 580 S C -0.291 174.327 174.600 0.031 0.000 1.092 580 S CA -0.401 57.822 58.200 0.040 0.000 1.030 580 S CB 1.538 64.764 63.200 0.044 0.000 1.031 580 S HN 1.335 nan 8.310 nan 0.000 0.483 581 S N 2.520 118.238 115.700 0.029 0.000 2.595 581 S HA 0.818 5.264 4.470 -0.040 0.000 0.281 581 S C -1.396 173.212 174.600 0.014 0.000 1.117 581 S CA -1.093 57.117 58.200 0.016 0.000 0.873 581 S CB 1.608 64.811 63.200 0.006 0.000 1.108 581 S HN 0.541 nan 8.310 nan 0.000 0.477 582 R N 0.884 121.387 120.500 0.005 0.000 2.651 582 R HA 0.511 4.827 4.340 -0.040 0.000 0.278 582 R C -1.594 174.701 176.300 -0.009 0.000 1.010 582 R CA -0.708 55.393 56.100 0.001 0.000 0.896 582 R CB 2.001 32.302 30.300 0.003 0.000 1.211 582 R HN 0.620 nan 8.270 nan 0.000 0.456 583 V N 5.080 124.987 119.914 -0.010 0.000 2.385 583 V HA 0.178 4.274 4.120 -0.040 0.000 0.269 583 V C 1.564 177.647 176.094 -0.019 0.000 1.043 583 V CA -0.084 62.206 62.300 -0.016 0.000 0.906 583 V CB 1.021 32.834 31.823 -0.015 0.000 0.995 583 V HN 0.633 nan 8.190 nan 0.000 0.467 584 L N 3.909 125.116 121.223 -0.027 0.000 2.307 584 L HA 0.480 4.796 4.340 -0.040 0.000 0.211 584 L C 0.949 177.799 176.870 -0.034 0.000 1.099 584 L CA 0.878 55.698 54.840 -0.033 0.000 0.816 584 L CB -0.073 41.957 42.059 -0.048 0.000 0.952 584 L HN 0.743 nan 8.230 nan 0.000 0.455 585 A N -0.976 121.824 122.820 -0.032 0.000 2.599 585 A HA 0.645 4.941 4.320 -0.040 0.000 0.290 585 A C -1.886 175.686 177.584 -0.019 0.000 1.101 585 A CA -0.383 51.637 52.037 -0.028 0.000 0.674 585 A CB 1.856 20.832 19.000 -0.039 0.000 1.277 585 A HN -0.046 nan 8.150 nan 0.000 0.419 586 D N -0.909 119.484 120.400 -0.011 0.000 2.548 586 D HA 0.525 5.141 4.640 -0.040 0.000 0.214 586 D C -0.667 175.640 176.300 0.010 0.000 1.345 586 D CA 1.093 55.091 54.000 -0.003 0.000 0.945 586 D CB 1.384 42.181 40.800 -0.005 0.000 1.499 586 D HN 1.661 nan 8.370 nan 0.000 0.579 587 G N 2.436 111.247 108.800 0.017 0.000 1.843 587 G HA2 0.359 4.295 3.960 -0.040 0.000 0.278 587 G HA3 0.359 4.295 3.960 -0.040 0.000 0.278 587 G C -0.710 174.218 174.900 0.046 0.000 1.708 587 G CA -0.931 44.193 45.100 0.038 0.000 0.918 587 G HN 0.348 nan 8.290 nan 0.000 0.661 588 M N 2.511 122.149 119.600 0.064 0.000 2.250 588 M HA 0.623 5.079 4.480 -0.040 0.000 0.325 588 M C 0.881 177.243 176.300 0.103 0.000 1.084 588 M CA 0.062 55.407 55.300 0.076 0.000 1.161 588 M CB 0.549 33.198 32.600 0.082 0.000 1.481 588 M HN 0.919 nan 8.290 nan 0.000 0.449 589 T N 2.139 116.753 114.554 0.099 0.000 2.916 589 T HA 0.875 5.201 4.350 -0.040 0.000 0.292 589 T C -0.893 173.902 174.700 0.158 0.000 1.055 589 T CA -1.050 61.127 62.100 0.129 0.000 1.009 589 T CB 1.723 70.636 68.868 0.075 0.000 1.118 589 T HN 0.764 nan 8.240 nan 0.000 0.497 590 R N -0.100 120.537 120.500 0.229 0.000 2.621 590 R HA 0.693 5.009 4.340 -0.040 0.000 0.284 590 R C -0.462 176.042 176.300 0.340 0.000 0.998 590 R CA -0.506 55.736 56.100 0.237 0.000 0.895 590 R CB 1.774 32.197 30.300 0.206 0.000 1.195 590 R HN 1.117 nan 8.270 nan 0.000 0.450 591 G N 4.976 113.965 108.800 0.315 0.000 4.519 591 G HA2 0.324 4.260 3.960 -0.040 0.000 0.336 591 G HA3 0.324 4.260 3.960 -0.040 0.000 0.336 591 G C -2.520 172.622 174.900 0.403 0.000 1.491 591 G CA -1.193 44.160 45.100 0.422 0.000 1.008 591 G HN 0.475 nan 8.290 nan 0.000 0.515 592 P HA 0.130 nan 4.420 nan 0.000 0.269 592 P C -0.146 177.277 177.300 0.205 0.000 1.217 592 P CA -0.096 63.157 63.100 0.256 0.000 0.783 592 P CB 2.158 34.000 31.700 0.236 0.000 0.898 593 V N 2.896 122.862 119.914 0.088 0.000 2.448 593 V HA 0.437 4.533 4.120 -0.040 0.000 0.295 593 V C -0.196 175.815 176.094 -0.138 0.000 1.025 593 V CA -0.718 61.485 62.300 -0.162 0.000 0.859 593 V CB 1.394 33.114 31.823 -0.172 0.000 0.988 593 V HN 0.445 nan 8.190 nan 0.000 0.431 594 V N 5.102 124.894 119.914 -0.203 0.000 2.919 594 V HA 0.788 4.884 4.120 -0.040 0.000 0.316 594 V C -0.506 175.486 176.094 -0.170 0.000 1.077 594 V CA -0.999 61.230 62.300 -0.119 0.000 0.977 594 V CB 2.081 33.873 31.823 -0.052 0.000 1.039 594 V HN 0.928 nan 8.190 nan 0.000 0.441 595 R N 2.083 122.521 120.500 -0.104 0.000 2.750 595 R HA 0.820 5.136 4.340 -0.040 0.000 0.281 595 R C -1.669 174.586 176.300 -0.075 0.000 0.972 595 R CA -0.718 55.324 56.100 -0.097 0.000 0.912 595 R CB 2.140 32.400 30.300 -0.066 0.000 1.187 595 R HN 0.653 nan 8.270 nan 0.000 0.464 596 L N 1.902 123.077 121.223 -0.079 0.000 2.301 596 L HA 0.462 4.778 4.340 -0.040 0.000 0.264 596 L C -1.734 175.110 176.870 -0.043 0.000 1.016 596 L CA -2.026 52.775 54.840 -0.066 0.000 0.821 596 L CB 1.935 43.936 42.059 -0.095 0.000 1.346 596 L HN 0.355 nan 8.230 nan 0.000 0.429 597 P HA -0.110 nan 4.420 nan 0.000 0.216 597 P C -0.241 177.048 177.300 -0.017 0.000 1.154 597 P CA 1.441 64.530 63.100 -0.017 0.000 0.865 597 P CB 0.229 31.923 31.700 -0.010 0.000 0.789 598 R N -2.787 117.701 120.500 -0.021 0.000 2.837 598 R HA 0.547 4.863 4.340 -0.040 0.000 0.271 598 R C 0.898 177.182 176.300 -0.027 0.000 0.993 598 R CA -0.356 55.733 56.100 -0.018 0.000 0.931 598 R CB 1.335 31.629 30.300 -0.009 0.000 1.206 598 R HN -0.134 nan 8.270 nan 0.000 0.474 599 A N 0.495 123.302 122.820 -0.021 0.000 2.019 599 A HA -0.133 4.163 4.320 -0.040 0.000 0.219 599 A C 1.808 179.378 177.584 -0.024 0.000 1.164 599 A CA 1.476 53.499 52.037 -0.024 0.000 0.644 599 A CB -0.562 18.430 19.000 -0.013 0.000 0.805 599 A HN 0.749 nan 8.150 nan 0.000 0.449 600 C N -0.315 118.976 119.300 -0.014 0.000 2.435 600 C HA -0.055 4.381 4.460 -0.040 0.000 0.279 600 C C 2.239 177.222 174.990 -0.011 0.000 1.321 600 C CA 0.865 59.880 59.018 -0.007 0.000 1.752 600 C CB -0.974 26.768 27.740 0.003 0.000 1.959 600 C HN 0.605 nan 8.230 nan 0.000 0.500 601 D N 1.225 121.612 120.400 -0.022 0.000 2.123 601 D HA -0.087 4.529 4.640 -0.040 0.000 0.200 601 D C 2.315 178.548 176.300 -0.111 0.000 0.976 601 D CA 1.847 55.825 54.000 -0.038 0.000 0.831 601 D CB -0.623 40.161 40.800 -0.028 0.000 0.974 601 D HN 0.602 nan 8.370 nan 0.000 0.469 602 S N 1.238 116.873 115.700 -0.108 0.000 2.382 602 S HA -0.095 4.351 4.470 -0.040 0.000 0.228 602 S C 2.223 176.751 174.600 -0.121 0.000 1.027 602 S CA 1.206 59.320 58.200 -0.143 0.000 0.991 602 S CB -0.360 62.772 63.200 -0.113 0.000 0.823 602 S HN 0.244 nan 8.310 nan 0.000 0.469 603 A N 1.790 124.568 122.820 -0.070 0.000 1.902 603 A HA -0.119 4.177 4.320 -0.040 0.000 0.217 603 A C 2.214 179.781 177.584 -0.027 0.000 1.181 603 A CA 1.608 53.621 52.037 -0.040 0.000 0.623 603 A CB -0.884 18.106 19.000 -0.017 0.000 0.818 603 A HN 0.673 nan 8.150 nan 0.000 0.443 604 E N -0.212 119.973 120.200 -0.025 0.000 2.058 604 E HA -0.157 4.169 4.350 -0.040 0.000 0.194 604 E C 1.922 178.522 176.600 -0.001 0.000 0.997 604 E CA 1.641 58.064 56.400 0.037 0.000 0.801 604 E CB -0.128 29.629 29.700 0.096 0.000 0.746 604 E HN 0.356 nan 8.360 nan 0.000 0.450 605 V N 1.504 121.252 119.914 -0.278 0.000 2.407 605 V HA -0.238 3.858 4.120 -0.040 0.000 0.248 605 V C 2.502 178.559 176.094 -0.062 0.000 1.055 605 V CA 1.860 63.880 62.300 -0.466 0.000 1.049 605 V CB -0.524 30.853 31.823 -0.744 0.000 0.662 605 V HN 0.256 nan 8.190 nan 0.000 0.455 606 K N 0.394 120.759 120.400 -0.059 0.000 2.009 606 K HA -0.209 4.088 4.320 -0.040 0.000 0.210 606 K C 2.257 178.877 176.600 0.033 0.000 1.049 606 K CA 1.706 57.984 56.287 -0.015 0.000 0.929 606 K CB -0.363 32.115 32.500 -0.038 0.000 0.714 606 K HN 0.421 nan 8.250 nan 0.000 0.440 607 A N 0.427 123.280 122.820 0.056 0.000 1.908 607 A HA -0.217 4.079 4.320 -0.040 0.000 0.218 607 A C 1.924 179.588 177.584 0.134 0.000 1.181 607 A CA 1.633 53.716 52.037 0.077 0.000 0.627 607 A CB -1.047 18.007 19.000 0.089 0.000 0.818 607 A HN 0.730 nan 8.150 nan 0.000 0.445 608 W N 0.364 121.684 121.300 0.033 0.000 2.381 608 W HA -0.053 4.583 4.660 -0.039 0.000 0.301 608 W C 1.648 178.188 176.519 0.035 0.000 1.205 608 W CA 1.578 58.969 57.345 0.077 0.000 1.285 608 W CB -0.206 29.392 29.460 0.230 0.000 1.133 608 W HN 0.230 nan 8.180 nan 0.000 0.521 609 L N 0.471 121.812 121.223 0.197 0.000 2.362 609 L HA -0.143 4.173 4.340 -0.040 0.000 0.219 609 L C 1.866 178.691 176.870 -0.075 0.000 1.134 609 L CA 1.302 56.158 54.840 0.026 0.000 0.807 609 L CB -0.549 41.576 42.059 0.111 0.000 0.927 609 L HN 0.047 nan 8.230 nan 0.000 0.447 610 E N -0.844 119.310 120.200 -0.077 0.000 2.447 610 E HA -0.019 4.307 4.350 -0.040 0.000 0.195 610 E C 0.832 177.354 176.600 -0.131 0.000 1.028 610 E CA 0.195 56.532 56.400 -0.105 0.000 0.876 610 E CB 0.263 29.915 29.700 -0.079 0.000 0.885 610 E HN 0.452 nan 8.360 nan 0.000 0.500 611 T N -1.111 113.341 114.554 -0.170 0.000 2.860 611 T HA 0.049 4.375 4.350 -0.040 0.000 0.299 611 T C 1.456 176.050 174.700 -0.177 0.000 1.045 611 T CA -0.077 61.917 62.100 -0.177 0.000 1.071 611 T CB 1.654 70.390 68.868 -0.220 0.000 0.985 611 T HN 0.002 nan 8.240 nan 0.000 0.537 612 S N 0.807 116.435 115.700 -0.120 0.000 2.428 612 S HA -0.117 4.329 4.470 -0.040 0.000 0.230 612 S C 1.563 176.119 174.600 -0.073 0.000 1.014 612 S CA 0.401 58.565 58.200 -0.060 0.000 0.957 612 S CB -0.420 62.755 63.200 -0.041 0.000 0.784 612 S HN 0.800 nan 8.310 nan 0.000 0.499 613 E N 2.002 122.110 120.200 -0.154 0.000 2.072 613 E HA 0.024 4.350 4.350 -0.040 0.000 0.190 613 E C 2.280 178.657 176.600 -0.371 0.000 0.982 613 E CA 1.187 57.481 56.400 -0.176 0.000 0.803 613 E CB -1.323 28.303 29.700 -0.122 0.000 0.755 613 E HN 0.609 nan 8.360 nan 0.000 0.453 614 G N 1.081 109.439 108.800 -0.736 0.000 2.414 614 G HA2 -0.269 3.667 3.960 -0.040 0.000 0.215 614 G HA3 -0.269 3.667 3.960 -0.040 0.000 0.215 614 G C 1.450 175.907 174.900 -0.738 0.000 1.188 614 G CA 0.630 44.841 45.100 -1.482 0.000 0.783 614 G HN 0.260 nan 8.290 nan 0.000 0.537 615 F N 2.532 122.186 119.950 -0.495 0.000 2.161 615 F HA 0.041 4.545 4.527 -0.038 0.000 0.300 615 F C 2.707 178.414 175.800 -0.155 0.000 1.089 615 F CA 1.221 59.066 58.000 -0.260 0.000 1.282 615 F CB -0.157 38.724 39.000 -0.197 0.000 1.010 615 F HN 0.227 nan 8.300 nan 0.000 0.485 616 A N 0.154 122.872 122.820 -0.171 0.000 1.873 616 A HA -0.121 4.175 4.320 -0.040 0.000 0.215 616 A C 2.346 179.835 177.584 -0.159 0.000 1.186 616 A CA 2.152 54.092 52.037 -0.162 0.000 0.616 616 A CB -1.618 17.359 19.000 -0.038 0.000 0.823 616 A HN 0.487 nan 8.150 nan 0.000 0.442 617 V N -1.624 118.221 119.914 -0.115 0.000 2.427 617 V HA -0.161 3.935 4.120 -0.040 0.000 0.248 617 V C 2.070 178.185 176.094 0.035 0.000 1.051 617 V CA 1.766 64.073 62.300 0.013 0.000 1.048 617 V CB -0.788 31.114 31.823 0.131 0.000 0.666 617 V HN 0.399 nan 8.190 nan 0.000 0.456 618 I N 0.856 121.409 120.570 -0.029 0.000 2.315 618 I HA -0.162 3.984 4.170 -0.040 0.000 0.248 618 I C 2.580 178.688 176.117 -0.015 0.000 1.117 618 I CA 2.297 63.629 61.300 0.053 0.000 1.404 618 I CB -1.192 36.846 38.000 0.064 0.000 1.071 618 I HN 0.483 nan 8.210 nan 0.000 0.419 619 K N 1.260 121.498 120.400 -0.271 0.000 2.057 619 K HA -0.231 4.065 4.320 -0.040 0.000 0.207 619 K C 2.111 178.704 176.600 -0.012 0.000 1.049 619 K CA 1.616 57.749 56.287 -0.257 0.000 0.931 619 K CB -0.093 32.089 32.500 -0.529 0.000 0.714 619 K HN 0.243 nan 8.250 nan 0.000 0.440 620 E N -0.169 120.022 120.200 -0.014 0.000 2.058 620 E HA -0.237 4.089 4.350 -0.040 0.000 0.194 620 E C 1.752 178.396 176.600 0.073 0.000 0.997 620 E CA 1.317 57.739 56.400 0.037 0.000 0.801 620 E CB -0.177 29.545 29.700 0.037 0.000 0.746 620 E HN 0.461 nan 8.360 nan 0.000 0.450 621 A N 0.275 123.155 122.820 0.099 0.000 1.898 621 A HA -0.135 4.161 4.320 -0.040 0.000 0.216 621 A C 1.989 179.635 177.584 0.103 0.000 1.181 621 A CA 1.118 53.216 52.037 0.102 0.000 0.620 621 A CB -0.802 18.278 19.000 0.133 0.000 0.819 621 A HN 0.497 nan 8.150 nan 0.000 0.442 622 F N 1.250 121.207 119.950 0.011 0.000 2.075 622 F HA -0.172 4.331 4.527 -0.039 0.000 0.297 622 F C 1.480 177.282 175.800 0.003 0.000 1.113 622 F CA 2.125 60.128 58.000 0.005 0.000 1.218 622 F CB -0.112 38.916 39.000 0.047 0.000 0.984 622 F HN 0.231 nan 8.300 nan 0.000 0.472 623 D N -0.359 120.197 120.400 0.260 0.000 2.350 623 D HA -0.111 4.505 4.640 -0.040 0.000 0.216 623 D C 2.388 178.703 176.300 0.025 0.000 0.968 623 D CA 1.160 55.254 54.000 0.156 0.000 0.894 623 D CB -0.410 40.480 40.800 0.150 0.000 0.909 623 D HN 0.382 nan 8.370 nan 0.000 0.520 624 S N -0.633 115.066 115.700 -0.002 0.000 2.453 624 S HA -0.130 4.316 4.470 -0.040 0.000 0.231 624 S C 1.983 176.542 174.600 -0.069 0.000 1.005 624 S CA 1.282 59.466 58.200 -0.027 0.000 0.949 624 S CB -0.691 62.502 63.200 -0.012 0.000 0.774 624 S HN 0.331 nan 8.310 nan 0.000 0.510 625 T N -1.225 113.256 114.554 -0.121 0.000 2.995 625 T HA 0.200 4.526 4.350 -0.040 0.000 0.269 625 T C 0.781 175.402 174.700 -0.132 0.000 1.091 625 T CA 0.654 62.666 62.100 -0.147 0.000 1.128 625 T CB -0.284 68.444 68.868 -0.234 0.000 0.891 625 T HN 0.484 nan 8.240 nan 0.000 0.492 626 S N -0.493 115.130 115.700 -0.128 0.000 2.565 626 S HA 0.426 4.872 4.470 -0.040 0.000 0.269 626 S C 0.472 174.983 174.600 -0.149 0.000 1.153 626 S CA -0.975 57.148 58.200 -0.127 0.000 0.835 626 S CB 1.520 64.661 63.200 -0.098 0.000 1.122 626 S HN 0.294 nan 8.310 nan 0.000 0.462 627 R N 1.374 121.701 120.500 -0.288 0.000 2.081 627 R HA 0.048 4.364 4.340 -0.040 0.000 0.235 627 R C 1.056 177.139 176.300 -0.362 0.000 1.131 627 R CA 1.994 57.834 56.100 -0.434 0.000 0.960 627 R CB -0.527 29.300 30.300 -0.788 0.000 0.856 627 R HN 0.630 nan 8.270 nan 0.000 0.436 628 F N 1.027 120.992 119.950 0.025 0.000 2.727 628 F HA 0.357 4.861 4.527 -0.039 0.000 0.302 628 F C 0.794 176.645 175.800 0.086 0.000 1.097 628 F CA -0.656 57.372 58.000 0.048 0.000 1.330 628 F CB 0.345 39.369 39.000 0.040 0.000 1.084 628 F HN -0.016 nan 8.300 nan 0.000 0.578 629 A N 1.867 124.800 122.820 0.189 0.000 2.475 629 A HA 0.379 4.675 4.320 -0.040 0.000 0.293 629 A C 0.194 177.959 177.584 0.302 0.000 1.252 629 A CA -0.108 52.077 52.037 0.246 0.000 0.920 629 A CB -0.216 18.800 19.000 0.027 0.000 1.125 629 A HN 0.133 nan 8.150 nan 0.000 0.528 630 R N 2.685 123.380 120.500 0.326 0.000 2.467 630 R HA 0.255 4.572 4.340 -0.040 0.000 0.299 630 R C -1.225 175.173 176.300 0.163 0.000 1.120 630 R CA -0.771 55.464 56.100 0.225 0.000 0.940 630 R CB 0.980 31.380 30.300 0.166 0.000 1.161 630 R HN 0.666 nan 8.270 nan 0.000 0.506 631 L N 2.733 124.003 121.223 0.078 0.000 2.416 631 L HA 0.152 4.468 4.340 -0.040 0.000 0.272 631 L C 0.313 177.231 176.870 0.079 0.000 1.161 631 L CA 0.680 55.438 54.840 -0.136 0.000 0.845 631 L CB 0.631 42.467 42.059 -0.371 0.000 1.119 631 L HN 0.474 nan 8.230 nan 0.000 0.464 632 Q N 3.333 123.183 119.800 0.083 0.000 2.293 632 Q HA 0.363 4.679 4.340 -0.040 0.000 0.216 632 Q C -0.631 175.466 176.000 0.162 0.000 1.003 632 Q CA -1.065 54.816 55.803 0.131 0.000 0.995 632 Q CB 0.679 29.445 28.738 0.046 0.000 1.172 632 Q HN 0.555 nan 8.270 nan 0.000 0.518 633 K N 0.728 121.103 120.400 -0.040 0.000 2.524 633 K HA 0.009 4.305 4.320 -0.040 0.000 0.279 633 K C -0.725 175.832 176.600 -0.071 0.000 0.993 633 K CA 0.224 56.373 56.287 -0.230 0.000 1.030 633 K CB 0.036 32.399 32.500 -0.227 0.000 0.891 633 K HN 0.386 nan 8.250 nan 0.000 0.488 634 L N 2.441 123.620 121.223 -0.074 0.000 2.453 634 L HA 0.171 4.487 4.340 -0.040 0.000 0.261 634 L C 0.670 177.529 176.870 -0.018 0.000 1.179 634 L CA -0.421 54.388 54.840 -0.052 0.000 0.813 634 L CB 0.525 42.540 42.059 -0.074 0.000 1.110 634 L HN 0.678 nan 8.230 nan 0.000 0.466 635 H N 1.010 120.049 119.070 -0.051 0.000 2.589 635 H HA 0.452 4.984 4.556 -0.040 0.000 0.351 635 H C -1.234 174.172 175.328 0.130 0.000 1.074 635 H CA -0.413 55.651 56.048 0.026 0.000 1.203 635 H CB 1.955 31.733 29.762 0.028 0.000 1.558 635 H HN 0.713 nan 8.280 nan 0.000 0.522 636 T N 1.388 115.920 114.554 -0.037 0.000 2.900 636 T HA 0.642 4.968 4.350 -0.040 0.000 0.295 636 T C -0.800 173.932 174.700 0.053 0.000 1.044 636 T CA -0.915 61.228 62.100 0.071 0.000 0.995 636 T CB 1.769 70.616 68.868 -0.034 0.000 1.072 636 T HN 0.388 nan 8.240 nan 0.000 0.473 637 S N 1.386 117.088 115.700 0.005 0.000 2.536 637 S HA 0.652 5.098 4.470 -0.040 0.000 0.287 637 S C -0.668 173.941 174.600 0.016 0.000 1.101 637 S CA -0.794 57.407 58.200 0.002 0.000 0.950 637 S CB 1.097 64.290 63.200 -0.012 0.000 1.056 637 S HN 0.760 nan 8.310 nan 0.000 0.481 638 I N 1.945 122.531 120.570 0.027 0.000 2.498 638 I HA 0.661 4.807 4.170 -0.040 0.000 0.301 638 I C -0.037 176.124 176.117 0.074 0.000 0.984 638 I CA -0.536 60.782 61.300 0.030 0.000 1.204 638 I CB 1.605 39.601 38.000 -0.006 0.000 1.362 638 I HN 0.757 nan 8.210 nan 0.000 0.471 639 A N 4.727 127.604 122.820 0.095 0.000 2.855 639 A HA 0.663 4.959 4.320 -0.040 0.000 0.313 639 A C 0.281 177.894 177.584 0.049 0.000 1.173 639 A CA 0.127 52.222 52.037 0.096 0.000 0.753 639 A CB 0.234 19.344 19.000 0.183 0.000 1.200 639 A HN 1.091 nan 8.150 nan 0.000 0.442 640 G N 2.766 111.579 108.800 0.022 0.000 2.543 640 G HA2 -0.364 3.572 3.960 -0.040 0.000 0.286 640 G HA3 -0.364 3.572 3.960 -0.040 0.000 0.286 640 G C 1.050 175.940 174.900 -0.017 0.000 1.153 640 G CA 0.806 45.909 45.100 0.004 0.000 0.968 640 G HN 1.593 nan 8.290 nan 0.000 0.544 641 R N 1.403 121.887 120.500 -0.026 0.000 2.310 641 R HA 0.206 4.522 4.340 -0.040 0.000 0.202 641 R C 0.620 176.869 176.300 -0.085 0.000 0.933 641 R CA 0.553 56.623 56.100 -0.049 0.000 1.054 641 R CB -0.375 29.901 30.300 -0.038 0.000 0.985 641 R HN 0.559 nan 8.270 nan 0.000 0.489 642 N N 1.197 119.840 118.700 -0.094 0.000 2.530 642 N HA 0.196 4.912 4.740 -0.040 0.000 0.277 642 N C -1.343 174.017 175.510 -0.250 0.000 1.168 642 N CA -0.443 52.481 53.050 -0.211 0.000 0.979 642 N CB 1.202 39.556 38.487 -0.221 0.000 1.141 642 N HN -0.010 nan 8.380 nan 0.000 0.459 643 L N 2.837 123.829 121.223 -0.385 0.000 2.406 643 L HA 0.393 4.709 4.340 -0.040 0.000 0.272 643 L C -1.740 174.846 176.870 -0.474 0.000 0.980 643 L CA -0.603 54.050 54.840 -0.311 0.000 0.831 643 L CB 0.889 42.834 42.059 -0.189 0.000 1.253 643 L HN 0.416 nan 8.230 nan 0.000 0.406 644 Y N 5.626 125.792 120.300 -0.225 0.000 2.320 644 Y HA 0.636 5.162 4.550 -0.040 0.000 0.334 644 Y C -0.077 175.721 175.900 -0.169 0.000 1.055 644 Y CA -0.414 57.502 58.100 -0.307 0.000 1.143 644 Y CB 1.269 39.228 38.460 -0.834 0.000 1.193 644 Y HN 0.386 nan 8.280 nan 0.000 0.477 645 I N 4.034 124.716 120.570 0.186 0.000 2.439 645 I HA 0.380 4.526 4.170 -0.040 0.000 0.285 645 I C -0.355 175.935 176.117 0.289 0.000 1.021 645 I CA -0.755 60.637 61.300 0.154 0.000 1.091 645 I CB 1.629 39.658 38.000 0.047 0.000 1.242 645 I HN 0.466 nan 8.210 nan 0.000 0.439 646 R N 5.897 126.565 120.500 0.280 0.000 2.205 646 R HA 0.451 4.767 4.340 -0.040 0.000 0.342 646 R C -1.309 175.005 176.300 0.023 0.000 1.058 646 R CA -0.471 55.768 56.100 0.232 0.000 0.904 646 R CB 0.476 30.864 30.300 0.147 0.000 1.089 646 R HN 0.342 nan 8.270 nan 0.000 0.471 647 F N 2.365 122.387 119.950 0.120 0.000 2.404 647 F HA 0.259 4.762 4.527 -0.039 0.000 0.345 647 F C 0.579 176.379 175.800 -0.001 0.000 1.110 647 F CA -0.086 57.925 58.000 0.017 0.000 1.130 647 F CB 1.442 40.466 39.000 0.041 0.000 1.129 647 F HN 0.355 nan 8.300 nan 0.000 0.500 648 Q N 2.261 122.106 119.800 0.074 0.000 2.347 648 Q HA 0.648 4.964 4.340 -0.040 0.000 0.271 648 Q C -1.294 174.717 176.000 0.018 0.000 1.064 648 Q CA -0.554 55.285 55.803 0.060 0.000 0.800 648 Q CB 2.095 30.854 28.738 0.034 0.000 1.304 648 Q HN 0.705 nan 8.270 nan 0.000 0.438 649 S N 2.404 118.161 115.700 0.096 0.000 2.537 649 S HA 0.512 4.958 4.470 -0.040 0.000 0.271 649 S C -1.256 173.430 174.600 0.143 0.000 1.148 649 S CA -0.720 57.560 58.200 0.135 0.000 0.868 649 S CB 1.227 64.595 63.200 0.280 0.000 1.115 649 S HN 0.727 nan 8.310 nan 0.000 0.461 650 R N 1.090 121.663 120.500 0.122 0.000 2.801 650 R HA 0.428 4.744 4.340 -0.040 0.000 0.273 650 R C 0.358 176.734 176.300 0.126 0.000 1.080 650 R CA 0.491 56.645 56.100 0.090 0.000 1.197 650 R CB 0.419 30.756 30.300 0.062 0.000 1.109 650 R HN 0.751 nan 8.270 nan 0.000 0.535 651 S N -0.972 114.758 115.700 0.050 0.000 2.924 651 S HA 0.262 4.708 4.470 -0.040 0.000 0.244 651 S C 0.573 175.073 174.600 -0.167 0.000 0.842 651 S CA -0.238 57.999 58.200 0.063 0.000 1.086 651 S CB 0.467 63.712 63.200 0.075 0.000 1.295 651 S HN 1.113 nan 8.310 nan 0.000 0.500 652 G N 2.844 111.353 108.800 -0.484 0.000 2.574 652 G HA2 -0.307 3.629 3.960 -0.040 0.000 0.286 652 G HA3 -0.307 3.629 3.960 -0.040 0.000 0.286 652 G C 0.073 174.708 174.900 -0.441 0.000 1.212 652 G CA 0.688 45.201 45.100 -0.978 0.000 0.979 652 G HN 0.467 nan 8.290 nan 0.000 0.557 653 D N 1.785 121.961 120.400 -0.374 0.000 2.339 653 D HA 0.395 5.011 4.640 -0.040 0.000 0.217 653 D C 1.412 177.634 176.300 -0.130 0.000 1.050 653 D CA 0.802 54.686 54.000 -0.194 0.000 0.856 653 D CB 0.173 40.883 40.800 -0.149 0.000 0.922 653 D HN 0.765 nan 8.370 nan 0.000 0.518 654 A N 1.207 123.955 122.820 -0.119 0.000 2.371 654 A HA 0.127 4.424 4.320 -0.040 0.000 0.257 654 A C 1.424 178.979 177.584 -0.047 0.000 1.089 654 A CA -0.338 51.665 52.037 -0.057 0.000 0.794 654 A CB 0.862 19.856 19.000 -0.010 0.000 1.029 654 A HN 0.016 nan 8.150 nan 0.000 0.488 655 M N 1.634 121.211 119.600 -0.038 0.000 2.106 655 M HA -0.122 4.334 4.480 -0.040 0.000 0.259 655 M C 1.396 177.701 176.300 0.009 0.000 1.068 655 M CA 2.786 58.072 55.300 -0.024 0.000 1.100 655 M CB -0.726 31.856 32.600 -0.029 0.000 1.351 655 M HN 1.655 nan 8.290 nan 0.000 0.404 656 G N -0.580 108.232 108.800 0.021 0.000 2.179 656 G HA2 -0.270 3.666 3.960 -0.040 0.000 0.220 656 G HA3 -0.270 3.666 3.960 -0.040 0.000 0.220 656 G C 0.864 175.800 174.900 0.061 0.000 0.990 656 G CA 0.638 45.768 45.100 0.050 0.000 0.646 656 G HN 0.454 nan 8.290 nan 0.000 0.517 657 M N 0.625 120.254 119.600 0.049 0.000 2.151 657 M HA -0.186 4.270 4.480 -0.040 0.000 0.256 657 M C 2.285 178.612 176.300 0.044 0.000 1.072 657 M CA 2.710 58.042 55.300 0.053 0.000 1.090 657 M CB -0.554 32.072 32.600 0.042 0.000 1.294 657 M HN 0.372 nan 8.290 nan 0.000 0.415 658 N N 0.028 118.746 118.700 0.030 0.000 2.171 658 N HA -0.149 4.567 4.740 -0.040 0.000 0.184 658 N C 1.785 177.294 175.510 -0.001 0.000 1.021 658 N CA 1.410 54.468 53.050 0.014 0.000 0.854 658 N CB -0.476 38.018 38.487 0.011 0.000 0.994 658 N HN 0.493 nan 8.380 nan 0.000 0.426 659 M N 0.573 120.182 119.600 0.014 0.000 2.067 659 M HA -0.126 4.330 4.480 -0.040 0.000 0.260 659 M C 1.622 177.895 176.300 -0.044 0.000 1.069 659 M CA 1.426 56.723 55.300 -0.004 0.000 1.117 659 M CB -0.189 32.445 32.600 0.057 0.000 1.334 659 M HN -0.043 nan 8.290 nan 0.000 0.407 660 I N 0.131 120.731 120.570 0.050 0.000 2.394 660 I HA -0.200 3.946 4.170 -0.040 0.000 0.251 660 I C 2.421 178.565 176.117 0.046 0.000 1.136 660 I CA 0.990 62.376 61.300 0.143 0.000 1.425 660 I CB -0.445 37.707 38.000 0.253 0.000 1.079 660 I HN 0.236 nan 8.210 nan 0.000 0.425 661 S N 0.006 115.712 115.700 0.010 0.000 2.368 661 S HA -0.214 4.232 4.470 -0.040 0.000 0.224 661 S C 2.070 176.615 174.600 -0.092 0.000 1.029 661 S CA 1.249 59.438 58.200 -0.019 0.000 0.988 661 S CB -0.208 62.993 63.200 0.001 0.000 0.838 661 S HN 0.380 nan 8.310 nan 0.000 0.462 662 K N 0.759 121.086 120.400 -0.121 0.000 2.057 662 K HA -0.075 4.221 4.320 -0.040 0.000 0.206 662 K C 2.214 178.648 176.600 -0.277 0.000 1.050 662 K CA 1.222 57.413 56.287 -0.160 0.000 0.935 662 K CB -0.512 31.907 32.500 -0.136 0.000 0.715 662 K HN 0.381 nan 8.250 nan 0.000 0.439 663 G N -0.253 108.254 108.800 -0.487 0.000 2.422 663 G HA2 -0.205 3.731 3.960 -0.040 0.000 0.218 663 G HA3 -0.205 3.731 3.960 -0.040 0.000 0.218 663 G C 1.388 175.966 174.900 -0.537 0.000 1.146 663 G CA 1.258 45.772 45.100 -0.976 0.000 0.769 663 G HN 0.307 nan 8.290 nan 0.000 0.547 664 T N 0.570 114.944 114.554 -0.301 0.000 2.821 664 T HA -0.016 4.310 4.350 -0.040 0.000 0.267 664 T C 2.172 176.697 174.700 -0.292 0.000 1.046 664 T CA 1.289 63.136 62.100 -0.422 0.000 1.139 664 T CB -0.072 68.581 68.868 -0.357 0.000 0.871 664 T HN 0.438 nan 8.240 nan 0.000 0.454 665 E N 0.792 120.887 120.200 -0.174 0.000 2.047 665 E HA -0.123 4.203 4.350 -0.040 0.000 0.191 665 E C 2.256 178.815 176.600 -0.068 0.000 0.987 665 E CA 0.979 57.320 56.400 -0.098 0.000 0.799 665 E CB -0.053 29.599 29.700 -0.079 0.000 0.752 665 E HN 0.331 nan 8.360 nan 0.000 0.449 666 K N 0.620 120.969 120.400 -0.086 0.000 2.097 666 K HA -0.091 4.205 4.320 -0.040 0.000 0.205 666 K C 2.029 178.649 176.600 0.033 0.000 1.050 666 K CA 1.046 57.312 56.287 -0.035 0.000 0.938 666 K CB -0.056 32.408 32.500 -0.060 0.000 0.718 666 K HN 0.068 nan 8.250 nan 0.000 0.442 667 A N 0.920 123.766 122.820 0.044 0.000 1.902 667 A HA -0.135 4.161 4.320 -0.040 0.000 0.217 667 A C 2.050 179.753 177.584 0.199 0.000 1.181 667 A CA 1.305 53.446 52.037 0.173 0.000 0.623 667 A CB -0.599 18.559 19.000 0.264 0.000 0.818 667 A HN 0.316 nan 8.150 nan 0.000 0.443 668 L N -0.064 121.225 121.223 0.110 0.000 2.156 668 L HA -0.130 4.186 4.340 -0.040 0.000 0.208 668 L C 2.977 179.943 176.870 0.160 0.000 1.095 668 L CA 1.418 56.353 54.840 0.158 0.000 0.770 668 L CB -0.313 41.801 42.059 0.092 0.000 0.914 668 L HN 0.625 nan 8.230 nan 0.000 0.439 669 S N -0.022 115.741 115.700 0.105 0.000 2.387 669 S HA -0.203 4.243 4.470 -0.040 0.000 0.226 669 S C 2.052 176.749 174.600 0.162 0.000 1.026 669 S CA 1.127 59.382 58.200 0.091 0.000 0.972 669 S CB -0.027 63.185 63.200 0.019 0.000 0.814 669 S HN 0.193 nan 8.310 nan 0.000 0.477 670 K N 0.955 121.463 120.400 0.180 0.000 2.097 670 K HA 0.115 4.411 4.320 -0.040 0.000 0.205 670 K C 1.920 178.714 176.600 0.323 0.000 1.050 670 K CA 1.181 57.612 56.287 0.241 0.000 0.938 670 K CB -0.854 31.795 32.500 0.248 0.000 0.718 670 K HN 0.413 nan 8.250 nan 0.000 0.442 671 L N 0.494 121.897 121.223 0.301 0.000 2.217 671 L HA -0.084 4.232 4.340 -0.040 0.000 0.211 671 L C 2.244 179.278 176.870 0.273 0.000 1.107 671 L CA 1.702 56.714 54.840 0.287 0.000 0.783 671 L CB -0.634 41.594 42.059 0.283 0.000 0.919 671 L HN 0.442 nan 8.230 nan 0.000 0.442 672 H N -0.084 119.077 119.070 0.152 0.000 2.357 672 H HA -0.138 4.394 4.556 -0.040 0.000 0.301 672 H C 1.860 177.225 175.328 0.063 0.000 1.082 672 H CA 1.933 58.044 56.048 0.105 0.000 1.342 672 H CB 0.364 30.166 29.762 0.068 0.000 1.389 672 H HN 0.507 nan 8.280 nan 0.000 0.511 673 E N -0.373 119.940 120.200 0.187 0.000 2.058 673 E HA -0.217 4.109 4.350 -0.040 0.000 0.194 673 E C 2.057 178.560 176.600 -0.162 0.000 0.997 673 E CA 1.381 57.796 56.400 0.025 0.000 0.801 673 E CB -0.176 29.532 29.700 0.014 0.000 0.746 673 E HN 0.523 nan 8.360 nan 0.000 0.450 674 Y N -0.949 119.218 120.300 -0.221 0.000 2.314 674 Y HA -0.072 4.454 4.550 -0.039 0.000 0.293 674 Y C 0.582 175.973 175.900 -0.848 0.000 1.129 674 Y CA 0.791 58.550 58.100 -0.568 0.000 1.201 674 Y CB 0.334 38.288 38.460 -0.844 0.000 0.999 674 Y HN -0.088 nan 8.280 nan 0.000 0.541 675 F N 0.572 120.416 119.950 -0.176 0.000 2.691 675 F HA 0.322 4.825 4.527 -0.040 0.000 0.371 675 F C -1.833 173.780 175.800 -0.312 0.000 1.159 675 F CA -2.489 55.381 58.000 -0.217 0.000 1.174 675 F CB 1.165 40.042 39.000 -0.205 0.000 1.419 675 F HN -0.173 nan 8.300 nan 0.000 0.514 676 P HA -0.153 nan 4.420 nan 0.000 0.218 676 P C 0.740 177.845 177.300 -0.324 0.000 1.149 676 P CA 1.402 64.276 63.100 -0.377 0.000 0.817 676 P CB 0.368 31.956 31.700 -0.185 0.000 0.785 677 E N -1.029 119.088 120.200 -0.138 0.000 2.511 677 E HA 0.039 4.365 4.350 -0.040 0.000 0.196 677 E C 1.067 177.631 176.600 -0.060 0.000 1.066 677 E CA -0.134 56.224 56.400 -0.071 0.000 0.871 677 E CB -0.407 29.278 29.700 -0.025 0.000 0.863 677 E HN 0.257 nan 8.360 nan 0.000 0.520 678 M N 2.139 121.681 119.600 -0.095 0.000 2.227 678 M HA -0.024 4.432 4.480 -0.040 0.000 0.349 678 M C -0.246 176.080 176.300 0.045 0.000 1.443 678 M CA 0.236 55.514 55.300 -0.037 0.000 1.110 678 M CB 0.486 33.073 32.600 -0.022 0.000 1.773 678 M HN -0.059 nan 8.290 nan 0.000 0.463 679 Q N 5.553 125.375 119.800 0.037 0.000 2.274 679 Q HA 0.336 4.652 4.340 -0.040 0.000 0.256 679 Q C -1.251 174.781 176.000 0.053 0.000 0.927 679 Q CA -0.440 55.400 55.803 0.062 0.000 0.939 679 Q CB 0.814 29.568 28.738 0.028 0.000 1.201 679 Q HN 0.791 nan 8.270 nan 0.000 0.426 680 I N 5.965 126.580 120.570 0.075 0.000 2.278 680 I HA -0.042 4.104 4.170 -0.040 0.000 0.296 680 I C 0.877 177.012 176.117 0.030 0.000 1.121 680 I CA -0.269 61.063 61.300 0.053 0.000 1.267 680 I CB 0.534 38.570 38.000 0.059 0.000 1.447 680 I HN 0.750 nan 8.210 nan 0.000 0.509 681 L N 6.583 127.814 121.223 0.013 0.000 2.056 681 L HA 0.198 4.514 4.340 -0.040 0.000 0.207 681 L C 0.882 177.769 176.870 0.028 0.000 1.078 681 L CA 1.280 56.127 54.840 0.013 0.000 0.749 681 L CB -0.063 41.992 42.059 -0.006 0.000 0.901 681 L HN 0.665 nan 8.230 nan 0.000 0.433 682 A N -2.437 120.407 122.820 0.039 0.000 2.512 682 A HA 0.392 4.688 4.320 -0.040 0.000 0.294 682 A C 0.297 177.926 177.584 0.074 0.000 1.054 682 A CA 0.116 52.187 52.037 0.056 0.000 0.756 682 A CB 0.383 19.424 19.000 0.068 0.000 1.293 682 A HN -0.098 nan 8.150 nan 0.000 0.395 683 V N 1.779 121.732 119.914 0.064 0.000 2.720 683 V HA 0.007 4.103 4.120 -0.040 0.000 0.256 683 V C 0.992 177.150 176.094 0.106 0.000 1.082 683 V CA 2.696 65.038 62.300 0.070 0.000 1.101 683 V CB 0.120 31.965 31.823 0.037 0.000 0.693 683 V HN 1.241 nan 8.190 nan 0.000 0.479 684 S N -0.390 115.377 115.700 0.111 0.000 2.669 684 S HA 0.596 5.042 4.470 -0.040 0.000 0.315 684 S C 0.594 175.291 174.600 0.162 0.000 1.106 684 S CA -0.037 58.249 58.200 0.143 0.000 1.107 684 S CB 1.072 64.341 63.200 0.115 0.000 0.990 684 S HN 0.498 nan 8.310 nan 0.000 0.471 685 G N 3.154 112.092 108.800 0.230 0.000 3.440 685 G HA2 0.174 4.110 3.960 -0.040 0.000 0.263 685 G HA3 0.174 4.110 3.960 -0.040 0.000 0.263 685 G C 0.499 175.568 174.900 0.282 0.000 1.236 685 G CA -0.530 44.745 45.100 0.291 0.000 0.927 685 G HN 0.827 nan 8.290 nan 0.000 0.530 686 N N -1.713 117.110 118.700 0.206 0.000 2.800 686 N HA -0.228 4.488 4.740 -0.040 0.000 0.250 686 N C 0.322 175.940 175.510 0.180 0.000 1.078 686 N CA 0.759 53.899 53.050 0.150 0.000 0.804 686 N CB -1.581 36.965 38.487 0.098 0.000 1.135 686 N HN 0.519 nan 8.380 nan 0.000 0.565 687 Y N -0.251 120.098 120.300 0.081 0.000 2.468 687 Y HA 0.239 4.765 4.550 -0.039 0.000 0.268 687 Y C 1.671 177.616 175.900 0.075 0.000 1.177 687 Y CA -0.104 58.029 58.100 0.055 0.000 1.265 687 Y CB -0.056 38.486 38.460 0.137 0.000 1.103 687 Y HN 0.366 nan 8.280 nan 0.000 0.522 688 C N -1.106 118.248 119.300 0.090 0.000 2.508 688 C HA 0.004 4.440 4.460 -0.040 0.000 0.280 688 C C 1.173 176.137 174.990 -0.044 0.000 1.262 688 C CA 0.773 59.818 59.018 0.045 0.000 1.706 688 C CB -1.127 26.669 27.740 0.094 0.000 2.078 688 C HN 0.305 nan 8.230 nan 0.000 0.480 689 T N 1.157 115.689 114.554 -0.035 0.000 2.829 689 T HA 0.365 4.691 4.350 -0.040 0.000 0.282 689 T C -0.989 173.729 174.700 0.029 0.000 0.990 689 T CA 0.148 62.254 62.100 0.010 0.000 1.028 689 T CB 1.268 70.133 68.868 -0.005 0.000 0.951 689 T HN 0.299 nan 8.240 nan 0.000 0.460 690 D N 2.231 122.659 120.400 0.048 0.000 2.329 690 D HA 0.293 4.909 4.640 -0.040 0.000 0.232 690 D C 0.150 176.476 176.300 0.042 0.000 1.088 690 D CA -0.423 53.606 54.000 0.050 0.000 0.835 690 D CB 0.353 41.189 40.800 0.060 0.000 1.078 690 D HN 0.510 nan 8.370 nan 0.000 0.495 691 K N 0.874 121.296 120.400 0.037 0.000 3.341 691 K HA -0.229 4.067 4.320 -0.040 0.000 0.305 691 K C -0.527 176.085 176.600 0.020 0.000 1.270 691 K CA 0.772 57.077 56.287 0.031 0.000 0.897 691 K CB -0.935 31.586 32.500 0.036 0.000 1.264 691 K HN 0.321 nan 8.250 nan 0.000 0.468 692 K N 0.220 120.630 120.400 0.016 0.000 2.435 692 K HA 0.381 4.677 4.320 -0.040 0.000 0.251 692 K C -2.683 173.915 176.600 -0.003 0.000 0.954 692 K CA -2.102 54.189 56.287 0.006 0.000 0.820 692 K CB 1.183 33.690 32.500 0.011 0.000 1.292 692 K HN -0.226 nan 8.250 nan 0.000 0.436 693 P HA 0.192 nan 4.420 nan 0.000 0.267 693 P C -1.352 175.935 177.300 -0.022 0.000 1.205 693 P CA -0.241 62.840 63.100 -0.031 0.000 0.765 693 P CB 0.816 32.485 31.700 -0.052 0.000 0.828 694 A N 2.640 125.452 122.820 -0.014 0.000 2.513 694 A HA 0.557 4.853 4.320 -0.040 0.000 0.296 694 A C 0.924 178.519 177.584 0.018 0.000 1.052 694 A CA -0.132 51.901 52.037 -0.007 0.000 0.714 694 A CB 1.222 20.214 19.000 -0.014 0.000 1.279 694 A HN 0.392 nan 8.150 nan 0.000 0.397 695 A N 1.940 124.774 122.820 0.024 0.000 2.024 695 A HA -0.082 4.214 4.320 -0.040 0.000 0.220 695 A C 1.782 179.417 177.584 0.084 0.000 1.164 695 A CA 1.844 53.932 52.037 0.085 0.000 0.643 695 A CB -0.607 18.436 19.000 0.072 0.000 0.806 695 A HN 1.283 nan 8.150 nan 0.000 0.451 696 I N -0.141 120.421 120.570 -0.015 0.000 2.264 696 I HA -0.286 3.860 4.170 -0.040 0.000 0.248 696 I C 1.835 177.899 176.117 -0.087 0.000 1.111 696 I CA 1.634 62.864 61.300 -0.117 0.000 1.382 696 I CB -0.156 37.673 38.000 -0.286 0.000 1.060 696 I HN 0.287 nan 8.210 nan 0.000 0.418 697 N N 0.260 118.950 118.700 -0.016 0.000 2.188 697 N HA -0.237 4.480 4.740 -0.040 0.000 0.184 697 N C 1.461 177.028 175.510 0.096 0.000 1.018 697 N CA 1.337 54.398 53.050 0.019 0.000 0.858 697 N CB -0.568 37.946 38.487 0.046 0.000 0.989 697 N HN 0.622 nan 8.380 nan 0.000 0.426 698 W N 1.323 122.593 121.300 -0.051 0.000 2.388 698 W HA -0.009 4.629 4.660 -0.036 0.000 0.294 698 W C 1.353 177.853 176.519 -0.032 0.000 1.212 698 W CA 0.716 58.047 57.345 -0.024 0.000 1.271 698 W CB -0.009 29.451 29.460 0.000 0.000 1.126 698 W HN -0.014 nan 8.180 nan 0.000 0.535 699 I N 0.199 120.755 120.570 -0.023 0.000 2.429 699 I HA -0.156 3.990 4.170 -0.040 0.000 0.247 699 I C 2.212 178.235 176.117 -0.157 0.000 1.099 699 I CA 0.889 62.110 61.300 -0.133 0.000 1.422 699 I CB -0.407 37.576 38.000 -0.029 0.000 1.112 699 I HN -0.247 nan 8.210 nan 0.000 0.430 700 E N 0.988 121.102 120.200 -0.143 0.000 2.340 700 E HA 0.183 4.509 4.350 -0.040 0.000 0.194 700 E C 0.944 177.471 176.600 -0.123 0.000 0.996 700 E CA 0.602 56.910 56.400 -0.153 0.000 0.869 700 E CB 0.216 29.780 29.700 -0.227 0.000 0.835 700 E HN 0.418 nan 8.360 nan 0.000 0.493 701 G N 1.688 110.422 108.800 -0.109 0.000 2.758 701 G HA2 -0.245 3.691 3.960 -0.040 0.000 0.686 701 G HA3 -0.245 3.691 3.960 -0.040 0.000 0.686 701 G C -0.466 174.404 174.900 -0.050 0.000 1.389 701 G CA -0.071 44.983 45.100 -0.077 0.000 0.845 701 G HN 0.223 nan 8.290 nan 0.000 0.572 702 R N 0.322 120.810 120.500 -0.020 0.000 2.563 702 R HA 0.578 4.894 4.340 -0.040 0.000 0.262 702 R C 0.939 177.248 176.300 0.015 0.000 1.128 702 R CA 0.788 56.887 56.100 -0.002 0.000 0.969 702 R CB 0.904 31.207 30.300 0.005 0.000 1.251 702 R HN 2.847 nan 8.270 nan 0.000 0.442 703 G N 3.461 112.274 108.800 0.021 0.000 2.556 703 G HA2 -0.286 3.650 3.960 -0.040 0.000 0.283 703 G HA3 -0.286 3.650 3.960 -0.040 0.000 0.283 703 G C -1.134 173.771 174.900 0.009 0.000 1.177 703 G CA 0.068 45.181 45.100 0.022 0.000 0.978 703 G HN 0.505 nan 8.290 nan 0.000 0.554 704 K N 1.256 121.662 120.400 0.010 0.000 2.227 704 K HA 0.550 4.846 4.320 -0.040 0.000 0.280 704 K C -0.364 176.232 176.600 -0.007 0.000 1.041 704 K CA -0.205 56.081 56.287 -0.002 0.000 0.905 704 K CB 1.512 34.009 32.500 -0.004 0.000 1.068 704 K HN 0.411 nan 8.250 nan 0.000 0.470 705 S N 1.810 117.495 115.700 -0.023 0.000 2.457 705 S HA 0.453 4.899 4.470 -0.040 0.000 0.289 705 S C -0.101 174.477 174.600 -0.036 0.000 1.163 705 S CA -0.762 57.413 58.200 -0.041 0.000 1.078 705 S CB 0.973 64.132 63.200 -0.067 0.000 0.987 705 S HN 0.293 nan 8.310 nan 0.000 0.482 706 V N 3.260 123.154 119.914 -0.034 0.000 2.925 706 V HA 0.659 4.755 4.120 -0.040 0.000 0.311 706 V C -0.601 175.477 176.094 -0.027 0.000 1.104 706 V CA -0.761 61.524 62.300 -0.026 0.000 0.954 706 V CB 2.131 33.944 31.823 -0.017 0.000 1.022 706 V HN 0.588 nan 8.190 nan 0.000 0.427 707 V N 3.072 122.974 119.914 -0.020 0.000 2.789 707 V HA 0.784 4.880 4.120 -0.040 0.000 0.311 707 V C -0.920 175.170 176.094 -0.006 0.000 1.073 707 V CA -0.196 62.096 62.300 -0.013 0.000 0.921 707 V CB 1.828 33.646 31.823 -0.009 0.000 1.009 707 V HN 1.142 nan 8.190 nan 0.000 0.426 708 C N 5.706 125.000 119.300 -0.010 0.000 2.802 708 C HA 0.962 5.398 4.460 -0.040 0.000 0.307 708 C C -0.909 174.059 174.990 -0.036 0.000 1.222 708 C CA -0.015 58.994 59.018 -0.014 0.000 1.580 708 C CB 1.554 29.281 27.740 -0.021 0.000 2.119 708 C HN 1.115 nan 8.230 nan 0.000 0.479 709 E N 2.691 122.867 120.200 -0.039 0.000 2.423 709 E HA 0.786 5.112 4.350 -0.040 0.000 0.280 709 E C -1.420 175.132 176.600 -0.081 0.000 1.030 709 E CA -0.780 55.556 56.400 -0.107 0.000 0.812 709 E CB 1.727 31.426 29.700 -0.002 0.000 1.313 709 E HN 1.224 nan 8.360 nan 0.000 0.456 710 A N 0.765 123.488 122.820 -0.161 0.000 2.605 710 A HA 0.556 4.853 4.320 -0.040 0.000 0.294 710 A C -1.676 175.875 177.584 -0.055 0.000 1.062 710 A CA -0.687 51.313 52.037 -0.062 0.000 0.682 710 A CB 1.854 20.825 19.000 -0.049 0.000 1.278 710 A HN 0.366 nan 8.150 nan 0.000 0.410 711 V N 2.798 122.737 119.914 0.041 0.000 2.384 711 V HA 0.429 4.525 4.120 -0.040 0.000 0.287 711 V C -0.691 175.427 176.094 0.039 0.000 1.020 711 V CA -0.504 61.842 62.300 0.077 0.000 0.850 711 V CB 1.373 33.270 31.823 0.125 0.000 0.987 711 V HN 0.640 nan 8.190 nan 0.000 0.436 712 I N 6.792 127.379 120.570 0.028 0.000 2.307 712 I HA 0.395 4.541 4.170 -0.040 0.000 0.289 712 I C -2.333 173.800 176.117 0.026 0.000 1.021 712 I CA -3.010 58.303 61.300 0.020 0.000 1.224 712 I CB 1.068 39.074 38.000 0.009 0.000 1.376 712 I HN 0.340 nan 8.210 nan 0.000 0.470 713 P HA 0.037 nan 4.420 nan 0.000 0.266 713 P C 0.779 178.091 177.300 0.019 0.000 1.193 713 P CA 0.102 63.216 63.100 0.023 0.000 0.770 713 P CB 0.840 32.551 31.700 0.018 0.000 0.836 714 A N 3.868 126.699 122.820 0.019 0.000 1.917 714 A HA -0.276 4.020 4.320 -0.040 0.000 0.219 714 A C 2.111 179.702 177.584 0.013 0.000 1.182 714 A CA 2.124 54.171 52.037 0.016 0.000 0.633 714 A CB -1.159 17.850 19.000 0.015 0.000 0.819 714 A HN 0.589 nan 8.150 nan 0.000 0.448 715 K N -0.502 119.905 120.400 0.012 0.000 2.063 715 K HA -0.123 4.173 4.320 -0.040 0.000 0.208 715 K C 1.744 178.350 176.600 0.009 0.000 1.048 715 K CA 1.786 58.079 56.287 0.009 0.000 0.928 715 K CB -0.289 32.216 32.500 0.009 0.000 0.713 715 K HN 0.238 nan 8.250 nan 0.000 0.442 716 V N 0.408 120.328 119.914 0.010 0.000 2.358 716 V HA -0.202 3.894 4.120 -0.040 0.000 0.246 716 V C 2.222 178.322 176.094 0.009 0.000 1.047 716 V CA 1.465 63.770 62.300 0.010 0.000 1.035 716 V CB -0.110 31.719 31.823 0.011 0.000 0.658 716 V HN 0.172 nan 8.190 nan 0.000 0.452 717 V N 0.206 120.126 119.914 0.010 0.000 2.469 717 V HA -0.298 3.798 4.120 -0.040 0.000 0.251 717 V C 2.518 178.616 176.094 0.008 0.000 1.064 717 V CA 2.495 64.801 62.300 0.009 0.000 1.066 717 V CB -0.834 30.996 31.823 0.012 0.000 0.667 717 V HN 0.522 nan 8.190 nan 0.000 0.461 718 R N -0.081 120.424 120.500 0.008 0.000 2.057 718 R HA -0.111 4.205 4.340 -0.040 0.000 0.229 718 R C 2.303 178.606 176.300 0.005 0.000 1.136 718 R CA 1.671 57.775 56.100 0.006 0.000 0.952 718 R CB -0.071 30.233 30.300 0.006 0.000 0.848 718 R HN 0.607 nan 8.270 nan 0.000 0.430 719 E N -0.584 119.619 120.200 0.005 0.000 2.075 719 E HA -0.068 4.258 4.350 -0.040 0.000 0.190 719 E C 2.002 178.605 176.600 0.005 0.000 0.969 719 E CA 1.042 57.444 56.400 0.005 0.000 0.815 719 E CB 0.261 29.964 29.700 0.005 0.000 0.776 719 E HN 0.122 nan 8.360 nan 0.000 0.457 720 V N 1.438 121.355 119.914 0.005 0.000 2.346 720 V HA -0.153 3.943 4.120 -0.040 0.000 0.244 720 V C 2.130 178.227 176.094 0.005 0.000 1.037 720 V CA 1.319 63.623 62.300 0.006 0.000 1.029 720 V CB -0.227 31.601 31.823 0.007 0.000 0.663 720 V HN 0.217 nan 8.190 nan 0.000 0.454 721 L N -0.618 120.608 121.223 0.005 0.000 2.529 721 L HA 0.183 4.499 4.340 -0.040 0.000 0.223 721 L C 0.804 177.675 176.870 0.002 0.000 1.113 721 L CA 0.082 54.924 54.840 0.004 0.000 0.861 721 L CB -0.073 41.989 42.059 0.005 0.000 1.012 721 L HN 0.241 nan 8.230 nan 0.000 0.461 722 K N 0.466 120.867 120.400 0.002 0.000 3.192 722 K HA -0.170 4.126 4.320 -0.040 0.000 0.278 722 K C 0.160 176.760 176.600 0.001 0.000 1.164 722 K CA 1.014 57.302 56.287 0.001 0.000 0.816 722 K CB -2.297 30.202 32.500 -0.001 0.000 1.256 722 K HN 0.470 nan 8.250 nan 0.000 0.497 723 T N -1.524 113.032 114.554 0.003 0.000 2.612 723 T HA 0.598 4.924 4.350 -0.040 0.000 0.296 723 T C -1.146 173.558 174.700 0.006 0.000 1.148 723 T CA 0.388 62.490 62.100 0.003 0.000 1.077 723 T CB 1.738 70.608 68.868 0.002 0.000 1.591 723 T HN 0.281 nan 8.240 nan 0.000 0.479 724 T N -1.355 113.203 114.554 0.007 0.000 2.901 724 T HA 0.489 4.815 4.350 -0.040 0.000 0.293 724 T C 1.041 175.749 174.700 0.012 0.000 1.084 724 T CA -0.147 61.959 62.100 0.009 0.000 1.008 724 T CB 1.080 69.954 68.868 0.009 0.000 1.170 724 T HN 0.443 nan 8.240 nan 0.000 0.509 725 T N 0.453 115.016 114.554 0.016 0.000 2.720 725 T HA -0.119 4.207 4.350 -0.040 0.000 0.268 725 T C 1.638 176.351 174.700 0.021 0.000 1.037 725 T CA 1.930 64.042 62.100 0.021 0.000 1.144 725 T CB -0.398 68.485 68.868 0.025 0.000 0.864 725 T HN 0.833 nan 8.240 nan 0.000 0.444 726 E N 0.644 120.855 120.200 0.017 0.000 2.077 726 E HA -0.115 4.211 4.350 -0.040 0.000 0.193 726 E C 2.360 178.969 176.600 0.015 0.000 0.989 726 E CA 1.028 57.438 56.400 0.016 0.000 0.800 726 E CB -0.178 29.530 29.700 0.013 0.000 0.746 726 E HN 0.482 nan 8.360 nan 0.000 0.452 727 A N 1.011 123.838 122.820 0.012 0.000 1.898 727 A HA -0.133 4.163 4.320 -0.040 0.000 0.216 727 A C 2.191 179.782 177.584 0.012 0.000 1.181 727 A CA 1.254 53.297 52.037 0.010 0.000 0.620 727 A CB -0.358 18.646 19.000 0.007 0.000 0.819 727 A HN 0.270 nan 8.150 nan 0.000 0.442 728 M N -0.479 119.128 119.600 0.013 0.000 2.149 728 M HA -0.109 4.347 4.480 -0.040 0.000 0.261 728 M C 2.102 178.414 176.300 0.020 0.000 1.064 728 M CA 1.440 56.748 55.300 0.014 0.000 1.102 728 M CB -1.051 31.557 32.600 0.015 0.000 1.369 728 M HN 0.435 nan 8.290 nan 0.000 0.408 729 I N -0.579 120.005 120.570 0.023 0.000 2.353 729 I HA -0.246 3.900 4.170 -0.040 0.000 0.248 729 I C 2.440 178.571 176.117 0.025 0.000 1.119 729 I CA 0.982 62.299 61.300 0.028 0.000 1.417 729 I CB -0.342 37.677 38.000 0.032 0.000 1.078 729 I HN 0.357 nan 8.210 nan 0.000 0.421 730 E N 0.739 120.951 120.200 0.020 0.000 2.110 730 E HA -0.176 4.150 4.350 -0.040 0.000 0.193 730 E C 2.253 178.863 176.600 0.017 0.000 0.988 730 E CA 1.248 57.658 56.400 0.017 0.000 0.804 730 E CB 0.239 29.947 29.700 0.013 0.000 0.745 730 E HN 0.267 nan 8.360 nan 0.000 0.458 731 V N 1.032 120.956 119.914 0.016 0.000 2.379 731 V HA -0.199 3.897 4.120 -0.040 0.000 0.245 731 V C 2.160 178.268 176.094 0.022 0.000 1.044 731 V CA 1.906 64.215 62.300 0.015 0.000 1.036 731 V CB -0.756 31.073 31.823 0.010 0.000 0.664 731 V HN 0.314 nan 8.190 nan 0.000 0.453 732 N N 0.375 119.091 118.700 0.026 0.000 2.058 732 N HA -0.149 4.567 4.740 -0.040 0.000 0.191 732 N C 1.709 177.244 175.510 0.043 0.000 1.037 732 N CA 1.749 54.821 53.050 0.036 0.000 0.848 732 N CB -0.241 38.268 38.487 0.036 0.000 1.021 732 N HN 0.423 nan 8.380 nan 0.000 0.422 733 I N 0.486 121.078 120.570 0.037 0.000 2.118 733 I HA -0.301 3.845 4.170 -0.040 0.000 0.241 733 I C 1.458 177.598 176.117 0.039 0.000 1.070 733 I CA 1.174 62.496 61.300 0.037 0.000 1.327 733 I CB -0.322 37.694 38.000 0.028 0.000 1.034 733 I HN 0.318 nan 8.210 nan 0.000 0.405 734 N N 0.135 118.853 118.700 0.031 0.000 2.463 734 N HA -0.092 4.624 4.740 -0.040 0.000 0.181 734 N C 1.593 177.120 175.510 0.028 0.000 1.078 734 N CA 0.600 53.666 53.050 0.027 0.000 0.902 734 N CB 0.305 38.803 38.487 0.019 0.000 0.970 734 N HN 0.464 nan 8.380 nan 0.000 0.451 735 K N 0.826 121.245 120.400 0.031 0.000 2.214 735 K HA 0.116 4.412 4.320 -0.040 0.000 0.210 735 K C 1.098 177.724 176.600 0.044 0.000 1.036 735 K CA 0.269 56.572 56.287 0.027 0.000 0.958 735 K CB 0.208 32.719 32.500 0.019 0.000 0.973 735 K HN -0.149 nan 8.250 nan 0.000 0.466 736 N N 0.910 119.648 118.700 0.064 0.000 2.396 736 N HA -0.017 4.699 4.740 -0.040 0.000 0.180 736 N C 1.683 177.314 175.510 0.202 0.000 1.028 736 N CA 0.820 53.931 53.050 0.103 0.000 0.893 736 N CB 0.159 38.706 38.487 0.100 0.000 0.967 736 N HN 0.230 nan 8.380 nan 0.000 0.440 737 L N -0.980 120.339 121.223 0.160 0.000 2.379 737 L HA 0.139 4.455 4.340 -0.040 0.000 0.190 737 L C 1.988 178.958 176.870 0.166 0.000 1.111 737 L CA 0.289 55.240 54.840 0.185 0.000 0.820 737 L CB -0.537 41.561 42.059 0.065 0.000 1.046 737 L HN -0.156 nan 8.230 nan 0.000 0.485 738 V N 0.537 120.506 119.914 0.091 0.000 2.358 738 V HA -0.119 3.977 4.120 -0.040 0.000 0.246 738 V C 2.555 178.683 176.094 0.055 0.000 1.047 738 V CA 1.992 64.331 62.300 0.066 0.000 1.035 738 V CB -1.202 30.645 31.823 0.040 0.000 0.658 738 V HN 0.572 nan 8.190 nan 0.000 0.452 739 G N -0.560 108.266 108.800 0.043 0.000 2.402 739 G HA2 -0.200 3.736 3.960 -0.040 0.000 0.216 739 G HA3 -0.200 3.736 3.960 -0.040 0.000 0.216 739 G C 1.841 176.737 174.900 -0.006 0.000 1.162 739 G CA 1.071 46.180 45.100 0.015 0.000 0.777 739 G HN 0.494 nan 8.290 nan 0.000 0.539 740 S N 1.071 116.768 115.700 -0.005 0.000 2.382 740 S HA -0.021 4.425 4.470 -0.040 0.000 0.228 740 S C 2.779 177.327 174.600 -0.087 0.000 1.027 740 S CA 1.165 59.294 58.200 -0.118 0.000 0.991 740 S CB -0.348 62.696 63.200 -0.259 0.000 0.823 740 S HN 0.581 nan 8.310 nan 0.000 0.469 741 A N 1.795 124.664 122.820 0.082 0.000 1.883 741 A HA -0.099 4.197 4.320 -0.040 0.000 0.217 741 A C 2.053 179.654 177.584 0.027 0.000 1.186 741 A CA 1.510 53.611 52.037 0.106 0.000 0.624 741 A CB -0.519 18.566 19.000 0.141 0.000 0.822 741 A HN 0.369 nan 8.150 nan 0.000 0.444 742 M N -0.458 119.151 119.600 0.014 0.000 2.296 742 M HA 0.023 4.479 4.480 -0.040 0.000 0.265 742 M C 2.192 178.479 176.300 -0.021 0.000 1.064 742 M CA 1.122 56.421 55.300 -0.001 0.000 1.109 742 M CB -1.467 31.133 32.600 0.000 0.000 1.396 742 M HN 0.472 nan 8.290 nan 0.000 0.430 743 A N -0.672 122.123 122.820 -0.042 0.000 2.208 743 A HA 0.418 4.714 4.320 -0.040 0.000 0.209 743 A C 1.567 179.106 177.584 -0.075 0.000 1.161 743 A CA 0.820 52.821 52.037 -0.061 0.000 0.782 743 A CB -0.732 18.219 19.000 -0.081 0.000 0.816 743 A HN 0.617 nan 8.150 nan 0.000 0.477 744 G N -0.286 108.470 108.800 -0.072 0.000 2.212 744 G HA2 -0.191 3.745 3.960 -0.040 0.000 0.255 744 G HA3 -0.191 3.745 3.960 -0.040 0.000 0.255 744 G C 0.237 175.056 174.900 -0.135 0.000 1.062 744 G CA 0.532 45.586 45.100 -0.076 0.000 0.815 744 G HN 0.980 nan 8.290 nan 0.000 0.497 745 S N -0.434 115.134 115.700 -0.221 0.000 2.548 745 S HA 0.633 5.079 4.470 -0.040 0.000 0.277 745 S C 0.632 174.996 174.600 -0.393 0.000 1.315 745 S CA -0.621 57.358 58.200 -0.368 0.000 1.050 745 S CB 0.202 63.049 63.200 -0.589 0.000 0.918 745 S HN 0.357 nan 8.310 nan 0.000 0.497 746 I N 4.391 124.737 120.570 -0.374 0.000 2.354 746 I HA 0.371 4.517 4.170 -0.040 0.000 0.286 746 I C 1.354 177.063 176.117 -0.680 0.000 1.007 746 I CA 0.162 61.213 61.300 -0.415 0.000 1.167 746 I CB 0.182 38.038 38.000 -0.241 0.000 1.320 746 I HN 1.003 nan 8.210 nan 0.000 0.458 747 G N 4.930 113.042 108.800 -1.146 0.000 2.179 747 G HA2 -0.220 3.716 3.960 -0.040 0.000 0.260 747 G HA3 -0.220 3.716 3.960 -0.040 0.000 0.260 747 G C 0.806 175.205 174.900 -0.834 0.000 0.977 747 G CA 0.123 44.251 45.100 -1.621 0.000 0.641 747 G HN 0.957 nan 8.290 nan 0.000 0.533 748 G N -0.277 108.068 108.800 -0.758 0.000 4.294 748 G HA2 0.487 4.423 3.960 -0.040 0.000 0.301 748 G HA3 0.487 4.423 3.960 -0.040 0.000 0.301 748 G C 0.036 174.643 174.900 -0.489 0.000 1.321 748 G CA -0.521 44.287 45.100 -0.488 0.000 1.190 748 G HN 0.404 nan 8.290 nan 0.000 0.600 749 Y N 1.682 121.885 120.300 -0.162 0.000 2.826 749 Y HA 0.256 4.787 4.550 -0.033 0.000 0.371 749 Y C 0.720 176.617 175.900 -0.005 0.000 1.252 749 Y CA -0.792 57.272 58.100 -0.059 0.000 1.813 749 Y CB -0.305 38.149 38.460 -0.011 0.000 1.913 749 Y HN 0.599 nan 8.280 nan 0.000 0.447 750 N N -1.825 116.910 118.700 0.058 0.000 3.020 750 N HA 0.655 5.371 4.740 -0.040 0.000 0.248 750 N C -0.004 175.530 175.510 0.040 0.000 1.480 750 N CA -0.524 52.562 53.050 0.060 0.000 0.874 750 N CB 0.694 39.210 38.487 0.048 0.000 1.433 750 N HN -0.034 nan 8.380 nan 0.000 0.530 751 A N -0.464 122.401 122.820 0.076 0.000 1.862 751 A HA 0.123 4.419 4.320 -0.040 0.000 0.211 751 A C 0.816 178.498 177.584 0.164 0.000 1.220 751 A CA 1.648 53.745 52.037 0.099 0.000 0.616 751 A CB -0.930 18.142 19.000 0.121 0.000 0.878 751 A HN 1.008 nan 8.150 nan 0.000 0.453 752 H N -4.753 114.301 119.070 -0.027 0.000 3.407 752 H HA 0.633 5.164 4.556 -0.040 0.000 0.222 752 H C 0.719 176.025 175.328 -0.037 0.000 1.357 752 H CA 0.215 56.242 56.048 -0.034 0.000 1.145 752 H CB -0.258 29.486 29.762 -0.029 0.000 2.622 752 H HN 0.246 nan 8.280 nan 0.000 0.556 753 A N 1.244 123.959 122.820 -0.176 0.000 1.948 753 A HA -0.146 4.150 4.320 -0.040 0.000 0.220 753 A C 2.586 180.048 177.584 -0.204 0.000 1.177 753 A CA 2.077 53.988 52.037 -0.210 0.000 0.636 753 A CB -0.978 17.959 19.000 -0.104 0.000 0.815 753 A HN 0.785 nan 8.150 nan 0.000 0.449 754 A N 0.146 122.878 122.820 -0.146 0.000 1.940 754 A HA -0.243 4.053 4.320 -0.040 0.000 0.219 754 A C 1.945 179.451 177.584 -0.130 0.000 1.176 754 A CA 1.899 53.855 52.037 -0.136 0.000 0.631 754 A CB -0.672 18.274 19.000 -0.091 0.000 0.814 754 A HN 0.563 nan 8.150 nan 0.000 0.446 755 N N -0.120 118.515 118.700 -0.107 0.000 2.061 755 N HA -0.155 4.562 4.740 -0.040 0.000 0.193 755 N C 1.490 176.939 175.510 -0.100 0.000 1.030 755 N CA 1.766 54.780 53.050 -0.060 0.000 0.856 755 N CB -0.437 38.093 38.487 0.071 0.000 1.023 755 N HN 0.460 nan 8.380 nan 0.000 0.424 756 I N 0.193 120.651 120.570 -0.187 0.000 2.233 756 I HA -0.136 4.010 4.170 -0.040 0.000 0.243 756 I C 2.256 178.302 176.117 -0.119 0.000 1.093 756 I CA 0.480 61.696 61.300 -0.140 0.000 1.380 756 I CB -0.529 37.365 38.000 -0.177 0.000 1.067 756 I HN -0.131 nan 8.210 nan 0.000 0.413 757 V N 0.258 120.059 119.914 -0.187 0.000 2.255 757 V HA -0.355 3.742 4.120 -0.040 0.000 0.247 757 V C 2.498 178.405 176.094 -0.313 0.000 1.051 757 V CA 2.606 64.720 62.300 -0.310 0.000 1.018 757 V CB -1.114 30.437 31.823 -0.453 0.000 0.641 757 V HN 0.460 nan 8.190 nan 0.000 0.445 758 T N 0.217 114.635 114.554 -0.226 0.000 2.720 758 T HA -0.213 4.113 4.350 -0.040 0.000 0.268 758 T C 2.003 176.709 174.700 0.009 0.000 1.037 758 T CA 1.777 63.815 62.100 -0.103 0.000 1.144 758 T CB -0.468 68.357 68.868 -0.072 0.000 0.864 758 T HN 0.593 nan 8.240 nan 0.000 0.444 759 A N 0.920 123.739 122.820 -0.001 0.000 1.898 759 A HA 0.018 4.314 4.320 -0.040 0.000 0.216 759 A C 2.291 179.911 177.584 0.062 0.000 1.181 759 A CA 1.156 53.211 52.037 0.029 0.000 0.620 759 A CB -0.705 18.303 19.000 0.014 0.000 0.819 759 A HN 0.530 nan 8.150 nan 0.000 0.442 760 I N -1.970 118.648 120.570 0.079 0.000 2.315 760 I HA -0.235 3.911 4.170 -0.040 0.000 0.248 760 I C 2.355 178.587 176.117 0.193 0.000 1.117 760 I CA 1.143 62.514 61.300 0.117 0.000 1.404 760 I CB -0.375 37.698 38.000 0.122 0.000 1.071 760 I HN 0.325 nan 8.210 nan 0.000 0.419 761 Y N 0.816 121.104 120.300 -0.020 0.000 2.163 761 Y HA -0.176 4.350 4.550 -0.040 0.000 0.288 761 Y C 2.428 178.324 175.900 -0.008 0.000 1.136 761 Y CA 1.170 59.261 58.100 -0.015 0.000 1.147 761 Y CB -0.614 37.838 38.460 -0.014 0.000 0.987 761 Y HN 0.063 nan 8.280 nan 0.000 0.509 762 I N -0.712 119.951 120.570 0.155 0.000 2.226 762 I HA -0.313 3.833 4.170 -0.040 0.000 0.245 762 I C 2.503 178.650 176.117 0.050 0.000 1.100 762 I CA 1.225 62.574 61.300 0.082 0.000 1.374 762 I CB -0.553 37.486 38.000 0.066 0.000 1.057 762 I HN 0.135 nan 8.210 nan 0.000 0.413 763 A N -0.683 122.167 122.820 0.049 0.000 1.969 763 A HA -0.190 4.106 4.320 -0.040 0.000 0.218 763 A C 1.994 179.584 177.584 0.009 0.000 1.169 763 A CA 1.444 53.498 52.037 0.028 0.000 0.635 763 A CB -0.775 18.243 19.000 0.030 0.000 0.810 763 A HN 0.573 nan 8.150 nan 0.000 0.445 764 C N -0.983 118.315 119.300 -0.004 0.000 2.668 764 C HA 0.526 4.962 4.460 -0.040 0.000 0.301 764 C C 1.701 176.651 174.990 -0.067 0.000 1.351 764 C CA -0.209 58.785 59.018 -0.040 0.000 1.757 764 C CB -1.035 26.669 27.740 -0.060 0.000 2.179 764 C HN 1.045 nan 8.230 nan 0.000 0.586 765 G N 1.408 110.182 108.800 -0.044 0.000 2.160 765 G HA2 -0.194 3.742 3.960 -0.040 0.000 0.251 765 G HA3 -0.194 3.742 3.960 -0.040 0.000 0.251 765 G C 0.051 174.902 174.900 -0.082 0.000 1.008 765 G CA 0.130 45.203 45.100 -0.046 0.000 0.724 765 G HN 0.524 nan 8.290 nan 0.000 0.514 766 Q N 0.114 119.832 119.800 -0.137 0.000 2.316 766 Q HA 0.335 4.651 4.340 -0.040 0.000 0.215 766 Q C -0.000 175.957 176.000 -0.071 0.000 1.020 766 Q CA -0.516 55.147 55.803 -0.233 0.000 0.970 766 Q CB 0.548 28.877 28.738 -0.681 0.000 1.187 766 Q HN 0.326 nan 8.270 nan 0.000 0.546 767 D N 0.226 120.603 120.400 -0.039 0.000 2.374 767 D HA 0.221 4.837 4.640 -0.040 0.000 0.240 767 D C 0.206 176.606 176.300 0.167 0.000 1.229 767 D CA -0.088 53.945 54.000 0.055 0.000 0.895 767 D CB 0.729 41.556 40.800 0.046 0.000 1.046 767 D HN 0.523 nan 8.370 nan 0.000 0.498 768 A N 3.582 126.496 122.820 0.156 0.000 2.168 768 A HA 0.037 4.333 4.320 -0.040 0.000 0.215 768 A C 2.028 179.675 177.584 0.106 0.000 1.152 768 A CA 1.219 53.365 52.037 0.182 0.000 0.716 768 A CB -0.081 18.990 19.000 0.119 0.000 0.794 768 A HN 0.594 nan 8.150 nan 0.000 0.465 769 A N -0.531 122.340 122.820 0.085 0.000 2.015 769 A HA -0.153 4.143 4.320 -0.040 0.000 0.219 769 A C 1.899 179.517 177.584 0.056 0.000 1.163 769 A CA 1.298 53.368 52.037 0.054 0.000 0.646 769 A CB -0.400 18.628 19.000 0.047 0.000 0.806 769 A HN 0.622 nan 8.150 nan 0.000 0.448 770 Q N 0.276 120.136 119.800 0.100 0.000 2.515 770 Q HA -0.118 4.198 4.340 -0.040 0.000 0.212 770 Q C 1.233 177.261 176.000 0.047 0.000 0.970 770 Q CA 0.625 56.491 55.803 0.105 0.000 0.941 770 Q CB -0.187 28.654 28.738 0.172 0.000 0.998 770 Q HN 0.895 nan 8.270 nan 0.000 0.518 771 N N -0.761 117.921 118.700 -0.030 0.000 2.443 771 N HA -0.127 4.589 4.740 -0.040 0.000 0.184 771 N C 1.308 176.762 175.510 -0.093 0.000 1.037 771 N CA 0.834 53.789 53.050 -0.157 0.000 0.896 771 N CB -0.508 37.865 38.487 -0.189 0.000 0.959 771 N HN 0.008 nan 8.380 nan 0.000 0.442 772 V N 0.387 120.276 119.914 -0.042 0.000 2.255 772 V HA -0.145 3.951 4.120 -0.040 0.000 0.247 772 V C 2.462 178.539 176.094 -0.029 0.000 1.051 772 V CA 2.255 64.534 62.300 -0.034 0.000 1.018 772 V CB -1.219 30.595 31.823 -0.015 0.000 0.641 772 V HN 0.602 nan 8.190 nan 0.000 0.445 773 G N -1.656 107.142 108.800 -0.004 0.000 2.492 773 G HA2 -0.112 3.824 3.960 -0.040 0.000 0.214 773 G HA3 -0.112 3.824 3.960 -0.040 0.000 0.214 773 G C 1.750 176.663 174.900 0.022 0.000 1.147 773 G CA 0.779 45.890 45.100 0.018 0.000 0.809 773 G HN 0.481 nan 8.290 nan 0.000 0.533 774 S N 1.092 116.790 115.700 -0.004 0.000 2.447 774 S HA -0.047 4.399 4.470 -0.040 0.000 0.233 774 S C 2.417 176.976 174.600 -0.067 0.000 1.006 774 S CA 1.080 59.268 58.200 -0.020 0.000 0.957 774 S CB -0.033 63.131 63.200 -0.060 0.000 0.773 774 S HN 0.310 nan 8.310 nan 0.000 0.507 775 S N 1.763 117.409 115.700 -0.090 0.000 2.562 775 S HA 0.132 4.578 4.470 -0.040 0.000 0.221 775 S C 0.410 174.998 174.600 -0.019 0.000 0.975 775 S CA -0.199 57.948 58.200 -0.089 0.000 0.918 775 S CB -0.202 62.929 63.200 -0.114 0.000 0.772 775 S HN 0.426 nan 8.310 nan 0.000 0.531 776 N N 1.777 120.501 118.700 0.040 0.000 2.359 776 N HA 0.087 4.803 4.740 -0.040 0.000 0.261 776 N C -0.602 175.063 175.510 0.257 0.000 1.267 776 N CA 0.405 53.541 53.050 0.143 0.000 0.864 776 N CB 0.333 39.010 38.487 0.316 0.000 1.063 776 N HN 0.250 nan 8.380 nan 0.000 0.474 777 C N 3.851 123.323 119.300 0.286 0.000 3.146 777 C HA 0.473 4.909 4.460 -0.040 0.000 0.405 777 C C -0.775 174.424 174.990 0.347 0.000 1.012 777 C CA -0.982 58.207 59.018 0.284 0.000 1.217 777 C CB 0.219 28.025 27.740 0.111 0.000 1.599 777 C HN 0.760 nan 8.230 nan 0.000 0.567 778 I N 5.373 126.196 120.570 0.422 0.000 2.362 778 I HA 0.494 4.640 4.170 -0.040 0.000 0.289 778 I C -0.007 176.214 176.117 0.172 0.000 0.994 778 I CA 0.408 61.913 61.300 0.342 0.000 1.158 778 I CB 1.530 39.764 38.000 0.391 0.000 1.315 778 I HN 0.739 nan 8.210 nan 0.000 0.451 779 T N 8.381 123.016 114.554 0.135 0.000 2.749 779 T HA 0.515 4.841 4.350 -0.040 0.000 0.287 779 T C -0.291 174.446 174.700 0.063 0.000 0.970 779 T CA -0.303 61.840 62.100 0.073 0.000 0.980 779 T CB 0.585 69.490 68.868 0.061 0.000 0.924 779 T HN 0.359 nan 8.240 nan 0.000 0.456 780 L N 3.944 125.190 121.223 0.038 0.000 2.346 780 L HA 0.675 4.991 4.340 -0.040 0.000 0.274 780 L C -0.264 176.625 176.870 0.031 0.000 1.007 780 L CA -0.788 54.082 54.840 0.050 0.000 0.818 780 L CB 1.884 43.991 42.059 0.080 0.000 1.284 780 L HN 0.423 nan 8.230 nan 0.000 0.424 781 M N 2.585 122.219 119.600 0.057 0.000 2.393 781 M HA 0.482 4.938 4.480 -0.040 0.000 0.299 781 M C -1.223 175.142 176.300 0.108 0.000 1.103 781 M CA -0.409 54.927 55.300 0.059 0.000 0.910 781 M CB 2.878 35.497 32.600 0.031 0.000 1.659 781 M HN 0.559 nan 8.290 nan 0.000 0.445 782 E N 0.901 121.199 120.200 0.164 0.000 2.408 782 E HA 0.700 5.026 4.350 -0.040 0.000 0.275 782 E C -1.164 175.510 176.600 0.122 0.000 0.935 782 E CA -0.970 55.515 56.400 0.142 0.000 0.775 782 E CB 2.290 32.088 29.700 0.163 0.000 1.277 782 E HN 0.736 nan 8.360 nan 0.000 0.455 783 A N 1.135 123.997 122.820 0.071 0.000 2.407 783 A HA 0.545 4.842 4.320 -0.040 0.000 0.248 783 A C -0.146 177.467 177.584 0.048 0.000 1.082 783 A CA 0.127 52.196 52.037 0.054 0.000 0.785 783 A CB 0.886 19.904 19.000 0.030 0.000 1.020 783 A HN 0.316 nan 8.150 nan 0.000 0.489 784 S N -0.157 115.573 115.700 0.049 0.000 2.596 784 S HA 0.773 5.219 4.470 -0.040 0.000 0.270 784 S C -0.126 174.491 174.600 0.028 0.000 1.155 784 S CA 0.776 58.999 58.200 0.039 0.000 0.827 784 S CB 1.116 64.371 63.200 0.093 0.000 1.130 784 S HN 2.810 nan 8.310 nan 0.000 0.467 785 G N 2.842 111.652 108.800 0.016 0.000 2.757 785 G HA2 -0.106 3.830 3.960 -0.040 0.000 0.638 785 G HA3 -0.106 3.830 3.960 -0.040 0.000 0.638 785 G C -2.369 172.534 174.900 0.006 0.000 1.344 785 G CA -0.154 44.954 45.100 0.013 0.000 0.855 785 G HN 0.616 nan 8.290 nan 0.000 0.537 786 P HA -0.010 nan 4.420 nan 0.000 0.215 786 P C 2.061 179.362 177.300 0.003 0.000 1.157 786 P CA 2.972 66.073 63.100 0.002 0.000 0.863 786 P CB -0.211 31.491 31.700 0.003 0.000 0.787 787 T N -5.246 109.311 114.554 0.005 0.000 3.129 787 T HA 0.074 4.400 4.350 -0.040 0.000 0.251 787 T C 0.919 175.623 174.700 0.007 0.000 1.117 787 T CA 0.079 62.182 62.100 0.006 0.000 1.034 787 T CB -1.218 67.654 68.868 0.007 0.000 0.968 787 T HN 0.162 nan 8.240 nan 0.000 0.526 788 N N 0.578 119.283 118.700 0.009 0.000 2.782 788 N HA -0.189 4.527 4.740 -0.040 0.000 0.251 788 N C 0.204 175.725 175.510 0.017 0.000 1.101 788 N CA 0.944 54.001 53.050 0.011 0.000 0.764 788 N CB -0.748 37.743 38.487 0.007 0.000 1.122 788 N HN 0.679 nan 8.380 nan 0.000 0.561 789 E N -0.316 119.894 120.200 0.018 0.000 2.476 789 E HA 0.052 4.378 4.350 -0.040 0.000 0.199 789 E C -0.463 176.152 176.600 0.025 0.000 1.021 789 E CA -0.093 56.318 56.400 0.019 0.000 0.907 789 E CB 0.344 30.053 29.700 0.015 0.000 0.974 789 E HN 0.316 nan 8.360 nan 0.000 0.489 790 D N 0.728 121.147 120.400 0.031 0.000 2.329 790 D HA 0.123 4.739 4.640 -0.040 0.000 0.246 790 D C -0.270 176.064 176.300 0.058 0.000 1.111 790 D CA -0.138 53.887 54.000 0.041 0.000 0.941 790 D CB 1.449 42.276 40.800 0.044 0.000 1.169 790 D HN 0.020 nan 8.370 nan 0.000 0.441 791 L N 2.806 124.064 121.223 0.058 0.000 2.264 791 L HA 0.180 4.496 4.340 -0.040 0.000 0.287 791 L C -1.016 175.911 176.870 0.095 0.000 1.039 791 L CA -0.733 54.147 54.840 0.065 0.000 0.829 791 L CB 0.277 42.355 42.059 0.032 0.000 1.211 791 L HN 0.373 nan 8.230 nan 0.000 0.427 792 Y N 6.137 126.443 120.300 0.010 0.000 2.335 792 Y HA 0.381 4.923 4.550 -0.014 0.000 0.331 792 Y C -0.507 175.401 175.900 0.013 0.000 1.094 792 Y CA -0.034 58.072 58.100 0.010 0.000 1.253 792 Y CB 0.870 39.334 38.460 0.007 0.000 1.203 792 Y HN 0.533 nan 8.280 nan 0.000 0.508 793 I N 6.256 126.436 120.570 -0.650 0.000 2.582 793 I HA 0.545 4.691 4.170 -0.040 0.000 0.292 793 I C -1.341 174.354 176.117 -0.704 0.000 1.066 793 I CA -0.330 60.675 61.300 -0.491 0.000 1.053 793 I CB 1.507 39.380 38.000 -0.211 0.000 1.241 793 I HN 0.757 nan 8.210 nan 0.000 0.421 794 S N 5.861 121.303 115.700 -0.431 0.000 2.569 794 S HA 0.683 5.129 4.470 -0.040 0.000 0.280 794 S C -1.230 173.318 174.600 -0.088 0.000 1.111 794 S CA -0.667 57.387 58.200 -0.245 0.000 0.887 794 S CB 1.647 64.763 63.200 -0.140 0.000 1.095 794 S HN 0.675 nan 8.310 nan 0.000 0.476 795 C N 2.048 121.318 119.300 -0.050 0.000 2.408 795 C HA 0.841 5.277 4.460 -0.040 0.000 0.321 795 C C -0.102 174.892 174.990 0.007 0.000 1.245 795 C CA -0.323 58.693 59.018 -0.004 0.000 1.523 795 C CB 1.180 28.914 27.740 -0.010 0.000 2.178 795 C HN 0.965 nan 8.230 nan 0.000 0.488 796 T N 4.837 119.411 114.554 0.034 0.000 2.809 796 T HA 0.528 4.854 4.350 -0.040 0.000 0.284 796 T C -0.449 174.272 174.700 0.035 0.000 0.992 796 T CA -0.235 61.870 62.100 0.008 0.000 0.957 796 T CB 0.763 69.615 68.868 -0.027 0.000 0.942 796 T HN 0.557 nan 8.240 nan 0.000 0.439 797 M N 4.840 124.446 119.600 0.010 0.000 2.006 797 M HA 0.285 4.741 4.480 -0.040 0.000 0.314 797 M C -2.139 174.158 176.300 -0.004 0.000 0.926 797 M CA -2.086 53.241 55.300 0.045 0.000 0.906 797 M CB 2.336 34.958 32.600 0.036 0.000 1.422 797 M HN 0.226 nan 8.290 nan 0.000 0.397 798 P HA 0.020 nan 4.420 nan 0.000 0.245 798 P C 0.133 177.418 177.300 -0.024 0.000 1.206 798 P CA 0.584 63.627 63.100 -0.095 0.000 0.781 798 P CB 0.270 31.815 31.700 -0.258 0.000 0.994 799 S N -1.025 114.696 115.700 0.035 0.000 2.512 799 S HA 0.356 4.802 4.470 -0.040 0.000 0.161 799 S C -0.305 174.331 174.600 0.059 0.000 1.383 799 S CA -0.621 57.606 58.200 0.046 0.000 1.248 799 S CB -1.117 62.125 63.200 0.069 0.000 1.488 799 S HN -0.102 nan 8.310 nan 0.000 0.382 800 I N 2.128 122.732 120.570 0.056 0.000 2.322 800 I HA 0.268 4.414 4.170 -0.040 0.000 0.292 800 I C 0.017 176.197 176.117 0.105 0.000 1.060 800 I CA -0.183 61.173 61.300 0.093 0.000 1.309 800 I CB 0.731 38.780 38.000 0.082 0.000 1.415 800 I HN 0.422 nan 8.210 nan 0.000 0.492 801 E N 7.352 127.646 120.200 0.157 0.000 2.081 801 E HA 0.636 4.962 4.350 -0.040 0.000 0.281 801 E C -0.757 175.890 176.600 0.078 0.000 0.986 801 E CA -0.182 56.286 56.400 0.114 0.000 0.796 801 E CB 1.864 31.636 29.700 0.118 0.000 1.085 801 E HN 0.467 nan 8.360 nan 0.000 0.398 802 I N 1.636 122.196 120.570 -0.017 0.000 2.908 802 I HA 0.663 4.810 4.170 -0.040 0.000 0.300 802 I C -1.086 174.964 176.117 -0.112 0.000 1.385 802 I CA -0.414 60.809 61.300 -0.128 0.000 1.004 802 I CB 2.125 40.066 38.000 -0.098 0.000 1.309 802 I HN 0.584 nan 8.210 nan 0.000 0.449 803 G N 1.185 109.894 108.800 -0.151 0.000 2.703 803 G HA2 0.443 4.379 3.960 -0.040 0.000 0.294 803 G HA3 0.443 4.379 3.960 -0.040 0.000 0.294 803 G C -0.362 174.469 174.900 -0.116 0.000 1.451 803 G CA 0.236 45.269 45.100 -0.112 0.000 0.869 803 G HN 0.621 nan 8.290 nan 0.000 0.516 804 T N -2.594 111.905 114.554 -0.092 0.000 3.040 804 T HA 0.422 4.748 4.350 -0.040 0.000 0.266 804 T C 0.656 175.321 174.700 -0.059 0.000 1.005 804 T CA 0.727 62.781 62.100 -0.077 0.000 0.906 804 T CB -0.066 68.761 68.868 -0.069 0.000 1.082 804 T HN 1.530 nan 8.240 nan 0.000 0.531 805 V N -1.808 118.072 119.914 -0.055 0.000 2.823 805 V HA 0.948 5.045 4.120 -0.040 0.000 0.312 805 V C 0.307 176.385 176.094 -0.028 0.000 1.072 805 V CA -0.259 62.020 62.300 -0.034 0.000 0.937 805 V CB 0.749 32.559 31.823 -0.022 0.000 1.013 805 V HN 0.913 nan 8.190 nan 0.000 0.430 806 G N 1.111 109.901 108.800 -0.016 0.000 2.746 806 G HA2 0.437 4.374 3.960 -0.040 0.000 0.685 806 G HA3 0.437 4.374 3.960 -0.040 0.000 0.685 806 G C 0.699 175.589 174.900 -0.017 0.000 1.350 806 G CA 0.087 45.181 45.100 -0.010 0.000 0.837 806 G HN 2.996 nan 8.290 nan 0.000 0.564 807 G N -0.339 108.456 108.800 -0.008 0.000 2.596 807 G HA2 0.147 4.083 3.960 -0.040 0.000 0.295 807 G HA3 0.147 4.083 3.960 -0.040 0.000 0.295 807 G C 1.986 176.881 174.900 -0.008 0.000 1.240 807 G CA 2.055 47.151 45.100 -0.007 0.000 0.985 807 G HN 2.524 nan 8.290 nan 0.000 0.555 808 G N -0.636 108.157 108.800 -0.011 0.000 2.509 808 G HA2 0.141 4.077 3.960 -0.040 0.000 0.218 808 G HA3 0.141 4.077 3.960 -0.040 0.000 0.218 808 G C 1.891 176.780 174.900 -0.019 0.000 1.124 808 G CA 2.346 47.442 45.100 -0.007 0.000 0.776 808 G HN 1.946 nan 8.290 nan 0.000 0.547 809 T N -1.493 113.041 114.554 -0.033 0.000 3.113 809 T HA -0.019 4.307 4.350 -0.040 0.000 0.263 809 T C 1.890 176.572 174.700 -0.030 0.000 1.143 809 T CA 0.875 62.952 62.100 -0.038 0.000 1.090 809 T CB -0.220 68.618 68.868 -0.051 0.000 0.922 809 T HN 0.115 nan 8.240 nan 0.000 0.521 810 N N 1.056 119.742 118.700 -0.023 0.000 2.459 810 N HA 0.169 4.885 4.740 -0.040 0.000 0.181 810 N C 0.417 175.906 175.510 -0.035 0.000 1.046 810 N CA 0.291 53.327 53.050 -0.024 0.000 0.904 810 N CB -0.254 38.223 38.487 -0.016 0.000 0.964 810 N HN 0.526 nan 8.380 nan 0.000 0.444 811 L N 0.636 121.839 121.223 -0.033 0.000 2.375 811 L HA 0.211 4.527 4.340 -0.040 0.000 0.271 811 L C 1.748 178.582 176.870 -0.061 0.000 1.107 811 L CA -0.451 54.358 54.840 -0.052 0.000 0.806 811 L CB 1.177 43.226 42.059 -0.016 0.000 1.146 811 L HN -0.084 nan 8.230 nan 0.000 0.447 812 L N 1.942 123.107 121.223 -0.097 0.000 2.027 812 L HA -0.082 4.235 4.340 -0.040 0.000 0.206 812 L C -0.384 176.448 176.870 -0.063 0.000 1.074 812 L CA 1.336 56.124 54.840 -0.086 0.000 0.745 812 L CB -1.289 40.700 42.059 -0.117 0.000 0.898 812 L HN 0.586 nan 8.230 nan 0.000 0.433 813 P HA -0.164 nan 4.420 nan 0.000 0.216 813 P C 1.386 178.674 177.300 -0.020 0.000 1.153 813 P CA 1.076 64.156 63.100 -0.033 0.000 0.848 813 P CB 0.089 31.779 31.700 -0.017 0.000 0.787 814 Q N -0.453 119.337 119.800 -0.017 0.000 2.124 814 Q HA -0.161 4.155 4.340 -0.040 0.000 0.202 814 Q C 2.294 178.280 176.000 -0.022 0.000 0.977 814 Q CA 1.519 57.312 55.803 -0.016 0.000 0.850 814 Q CB -0.748 27.980 28.738 -0.015 0.000 0.901 814 Q HN 0.393 nan 8.270 nan 0.000 0.429 815 Q N -0.778 119.006 119.800 -0.027 0.000 2.224 815 Q HA -0.059 4.257 4.340 -0.040 0.000 0.203 815 Q C 1.990 177.979 176.000 -0.019 0.000 0.970 815 Q CA 0.974 56.761 55.803 -0.026 0.000 0.865 815 Q CB -0.132 28.588 28.738 -0.030 0.000 0.922 815 Q HN 0.428 nan 8.270 nan 0.000 0.445 816 A N 0.261 123.070 122.820 -0.019 0.000 1.902 816 A HA -0.209 4.087 4.320 -0.040 0.000 0.217 816 A C 2.265 179.847 177.584 -0.003 0.000 1.181 816 A CA 1.348 53.378 52.037 -0.012 0.000 0.623 816 A CB -0.905 18.087 19.000 -0.014 0.000 0.818 816 A HN 0.484 nan 8.150 nan 0.000 0.443 817 C N -0.963 118.335 119.300 -0.003 0.000 2.440 817 C HA 0.029 4.466 4.460 -0.040 0.000 0.278 817 C C 2.617 177.609 174.990 0.002 0.000 1.295 817 C CA 0.878 59.898 59.018 0.003 0.000 1.738 817 C CB -1.448 26.294 27.740 0.002 0.000 1.987 817 C HN 0.621 nan 8.230 nan 0.000 0.492 818 L N 0.105 121.323 121.223 -0.009 0.000 2.141 818 L HA -0.180 4.136 4.340 -0.040 0.000 0.209 818 L C 2.760 179.633 176.870 0.005 0.000 1.094 818 L CA 1.325 56.157 54.840 -0.012 0.000 0.763 818 L CB -0.666 41.376 42.059 -0.027 0.000 0.908 818 L HN 0.443 nan 8.230 nan 0.000 0.437 819 Q N -0.555 119.249 119.800 0.006 0.000 2.119 819 Q HA -0.176 4.140 4.340 -0.040 0.000 0.201 819 Q C 2.355 178.374 176.000 0.030 0.000 0.972 819 Q CA 1.321 57.133 55.803 0.014 0.000 0.847 819 Q CB -0.056 28.685 28.738 0.005 0.000 0.903 819 Q HN 0.521 nan 8.270 nan 0.000 0.433 820 M N 0.071 119.690 119.600 0.033 0.000 2.144 820 M HA -0.210 4.246 4.480 -0.040 0.000 0.260 820 M C 1.706 178.061 176.300 0.092 0.000 1.067 820 M CA 1.426 56.755 55.300 0.049 0.000 1.095 820 M CB -0.075 32.552 32.600 0.046 0.000 1.365 820 M HN 0.195 nan 8.290 nan 0.000 0.406 821 L N -1.150 120.135 121.223 0.104 0.000 2.558 821 L HA 0.179 4.496 4.340 -0.040 0.000 0.225 821 L C 1.324 178.319 176.870 0.208 0.000 1.128 821 L CA 0.220 55.174 54.840 0.190 0.000 0.868 821 L CB -0.347 41.752 42.059 0.067 0.000 1.006 821 L HN 0.599 nan 8.230 nan 0.000 0.454 822 G N 0.652 109.520 108.800 0.114 0.000 2.143 822 G HA2 -0.271 3.665 3.960 -0.040 0.000 0.248 822 G HA3 -0.271 3.665 3.960 -0.040 0.000 0.248 822 G C 0.664 175.604 174.900 0.067 0.000 0.991 822 G CA 0.451 45.606 45.100 0.091 0.000 0.689 822 G HN 0.348 nan 8.290 nan 0.000 0.522 823 V N -3.083 116.855 119.914 0.040 0.000 3.477 823 V HA 0.467 4.564 4.120 -0.040 0.000 0.297 823 V C 0.875 176.962 176.094 -0.012 0.000 1.433 823 V CA 0.583 62.886 62.300 0.006 0.000 1.052 823 V CB 0.799 32.609 31.823 -0.021 0.000 0.895 823 V HN 0.399 nan 8.190 nan 0.000 0.438 824 Q N 2.235 122.031 119.800 -0.006 0.000 2.263 824 Q HA 0.393 4.709 4.340 -0.040 0.000 0.289 824 Q C 0.758 176.748 176.000 -0.017 0.000 1.061 824 Q CA 1.984 57.778 55.803 -0.015 0.000 0.927 824 Q CB 0.458 29.190 28.738 -0.010 0.000 1.154 824 Q HN 1.159 nan 8.270 nan 0.000 0.378 825 G N 2.729 111.514 108.800 -0.025 0.000 2.693 825 G HA2 -0.157 3.780 3.960 -0.040 0.000 0.226 825 G HA3 -0.157 3.780 3.960 -0.040 0.000 0.226 825 G C -0.642 174.242 174.900 -0.027 0.000 1.354 825 G CA -0.276 44.811 45.100 -0.021 0.000 0.873 825 G HN 1.062 nan 8.290 nan 0.000 0.562 826 A N -1.179 121.630 122.820 -0.018 0.000 2.388 826 A HA 0.516 4.812 4.320 -0.040 0.000 0.257 826 A C 0.912 178.486 177.584 -0.017 0.000 1.095 826 A CA 0.769 52.790 52.037 -0.027 0.000 0.791 826 A CB 0.652 19.653 19.000 0.002 0.000 1.029 826 A HN 2.320 nan 8.150 nan 0.000 0.489 827 C N 3.559 122.841 119.300 -0.031 0.000 2.289 827 C HA 0.354 4.790 4.460 -0.040 0.000 0.340 827 C C 1.442 176.434 174.990 0.003 0.000 1.152 827 C CA -0.614 58.395 59.018 -0.014 0.000 1.650 827 C CB -1.654 26.072 27.740 -0.022 0.000 2.203 827 C HN 0.990 nan 8.230 nan 0.000 0.511 828 K N 2.089 122.500 120.400 0.018 0.000 2.148 828 K HA -0.087 4.209 4.320 -0.040 0.000 0.204 828 K C 1.390 178.012 176.600 0.036 0.000 1.050 828 K CA 1.668 57.976 56.287 0.035 0.000 0.942 828 K CB 0.119 32.638 32.500 0.031 0.000 0.724 828 K HN 0.712 nan 8.250 nan 0.000 0.446 829 D N 0.175 120.590 120.400 0.025 0.000 2.277 829 D HA -0.066 4.550 4.640 -0.040 0.000 0.208 829 D C 0.166 176.481 176.300 0.026 0.000 0.962 829 D CA 0.909 54.924 54.000 0.025 0.000 0.865 829 D CB 0.125 40.936 40.800 0.018 0.000 0.939 829 D HN 0.037 nan 8.370 nan 0.000 0.510 830 N N 0.053 118.764 118.700 0.020 0.000 2.839 830 N HA 0.141 4.857 4.740 -0.040 0.000 0.230 830 N C -2.926 172.579 175.510 -0.010 0.000 1.388 830 N CA -1.283 51.776 53.050 0.014 0.000 0.747 830 N CB 1.147 39.639 38.487 0.009 0.000 1.411 830 N HN -0.299 nan 8.380 nan 0.000 0.556 831 P HA 0.112 nan 4.420 nan 0.000 0.255 831 P C 0.841 178.048 177.300 -0.156 0.000 1.161 831 P CA 1.314 64.351 63.100 -0.106 0.000 0.768 831 P CB 0.222 31.898 31.700 -0.041 0.000 0.746 832 G N 3.133 111.822 108.800 -0.186 0.000 2.201 832 G HA2 -0.236 3.700 3.960 -0.040 0.000 0.212 832 G HA3 -0.236 3.700 3.960 -0.040 0.000 0.212 832 G C 1.055 175.902 174.900 -0.089 0.000 0.994 832 G CA 0.257 45.264 45.100 -0.154 0.000 0.644 832 G HN 0.497 nan 8.290 nan 0.000 0.508 833 E N 0.997 121.158 120.200 -0.064 0.000 2.158 833 E HA 0.056 4.382 4.350 -0.040 0.000 0.191 833 E C 2.234 178.813 176.600 -0.034 0.000 0.982 833 E CA 1.479 57.857 56.400 -0.036 0.000 0.823 833 E CB -0.227 29.463 29.700 -0.018 0.000 0.766 833 E HN 0.436 nan 8.360 nan 0.000 0.468 834 N N 0.110 118.784 118.700 -0.044 0.000 2.142 834 N HA -0.082 4.634 4.740 -0.040 0.000 0.186 834 N C 1.480 176.955 175.510 -0.057 0.000 1.023 834 N CA 1.468 54.495 53.050 -0.040 0.000 0.852 834 N CB -0.457 38.006 38.487 -0.040 0.000 0.998 834 N HN 0.261 nan 8.380 nan 0.000 0.424 835 A N 1.072 123.849 122.820 -0.071 0.000 1.930 835 A HA -0.054 4.242 4.320 -0.040 0.000 0.217 835 A C 2.237 179.782 177.584 -0.065 0.000 1.175 835 A CA 0.949 52.940 52.037 -0.076 0.000 0.627 835 A CB -0.286 18.664 19.000 -0.084 0.000 0.815 835 A HN 0.203 nan 8.150 nan 0.000 0.443 836 R N -1.104 119.363 120.500 -0.055 0.000 2.073 836 R HA -0.167 4.150 4.340 -0.040 0.000 0.234 836 R C 2.500 178.770 176.300 -0.050 0.000 1.134 836 R CA 1.643 57.717 56.100 -0.043 0.000 0.952 836 R CB -0.288 29.992 30.300 -0.032 0.000 0.850 836 R HN 0.594 nan 8.270 nan 0.000 0.433 837 Q N 0.991 120.761 119.800 -0.050 0.000 2.096 837 Q HA -0.164 4.153 4.340 -0.040 0.000 0.204 837 Q C 1.864 177.778 176.000 -0.143 0.000 0.982 837 Q CA 1.431 57.192 55.803 -0.070 0.000 0.850 837 Q CB -0.293 28.427 28.738 -0.030 0.000 0.901 837 Q HN 0.221 nan 8.270 nan 0.000 0.422 838 L N -0.027 121.123 121.223 -0.121 0.000 2.093 838 L HA 0.052 4.368 4.340 -0.040 0.000 0.208 838 L C 2.037 178.844 176.870 -0.106 0.000 1.085 838 L CA 2.072 56.829 54.840 -0.138 0.000 0.755 838 L CB -1.159 40.834 42.059 -0.110 0.000 0.904 838 L HN 0.252 nan 8.230 nan 0.000 0.435 839 A N -0.405 122.373 122.820 -0.070 0.000 1.902 839 A HA -0.216 4.080 4.320 -0.040 0.000 0.217 839 A C 2.427 179.981 177.584 -0.051 0.000 1.181 839 A CA 1.724 53.741 52.037 -0.033 0.000 0.623 839 A CB -0.509 18.479 19.000 -0.020 0.000 0.818 839 A HN 0.480 nan 8.150 nan 0.000 0.443 840 R N -0.696 119.757 120.500 -0.077 0.000 2.081 840 R HA -0.077 4.240 4.340 -0.040 0.000 0.235 840 R C 2.016 178.240 176.300 -0.127 0.000 1.131 840 R CA 1.642 57.693 56.100 -0.082 0.000 0.960 840 R CB -0.538 29.721 30.300 -0.069 0.000 0.856 840 R HN 0.576 nan 8.270 nan 0.000 0.436 841 I N 0.239 120.672 120.570 -0.229 0.000 2.226 841 I HA -0.271 3.875 4.170 -0.040 0.000 0.245 841 I C 2.284 178.316 176.117 -0.141 0.000 1.100 841 I CA 1.113 62.236 61.300 -0.295 0.000 1.374 841 I CB -0.216 37.492 38.000 -0.486 0.000 1.057 841 I HN -0.024 nan 8.210 nan 0.000 0.413 842 V N -0.144 119.720 119.914 -0.084 0.000 2.343 842 V HA -0.354 3.742 4.120 -0.040 0.000 0.247 842 V C 2.541 178.614 176.094 -0.036 0.000 1.051 842 V CA 2.019 64.304 62.300 -0.025 0.000 1.036 842 V CB -0.478 31.376 31.823 0.052 0.000 0.654 842 V HN 0.659 nan 8.190 nan 0.000 0.451 843 C N 0.678 119.956 119.300 -0.037 0.000 2.446 843 C HA -0.007 4.429 4.460 -0.040 0.000 0.277 843 C C 2.950 177.919 174.990 -0.035 0.000 1.275 843 C CA 0.801 59.800 59.018 -0.031 0.000 1.727 843 C CB -1.487 26.239 27.740 -0.023 0.000 2.010 843 C HN 0.637 nan 8.230 nan 0.000 0.486 844 G N -0.389 108.387 108.800 -0.040 0.000 2.418 844 G HA2 -0.166 3.770 3.960 -0.040 0.000 0.217 844 G HA3 -0.166 3.770 3.960 -0.040 0.000 0.217 844 G C 1.776 176.662 174.900 -0.023 0.000 1.158 844 G CA 1.638 46.722 45.100 -0.027 0.000 0.771 844 G HN 0.539 nan 8.290 nan 0.000 0.545 845 T N 0.674 115.208 114.554 -0.033 0.000 2.904 845 T HA -0.037 4.289 4.350 -0.040 0.000 0.267 845 T C 2.514 177.187 174.700 -0.045 0.000 1.059 845 T CA 0.873 62.957 62.100 -0.027 0.000 1.137 845 T CB -0.097 68.755 68.868 -0.028 0.000 0.879 845 T HN 0.052 nan 8.240 nan 0.000 0.467 846 V N 1.655 121.531 119.914 -0.063 0.000 2.343 846 V HA -0.188 3.908 4.120 -0.040 0.000 0.247 846 V C 2.418 178.473 176.094 -0.065 0.000 1.051 846 V CA 1.692 63.936 62.300 -0.094 0.000 1.036 846 V CB -0.534 31.237 31.823 -0.086 0.000 0.654 846 V HN 0.487 nan 8.190 nan 0.000 0.451 847 M N -0.351 119.225 119.600 -0.040 0.000 2.132 847 M HA -0.142 4.314 4.480 -0.040 0.000 0.263 847 M C 2.198 178.491 176.300 -0.013 0.000 1.065 847 M CA 2.030 57.313 55.300 -0.029 0.000 1.122 847 M CB -0.281 32.296 32.600 -0.038 0.000 1.365 847 M HN 0.357 nan 8.290 nan 0.000 0.411 848 A N 0.181 122.998 122.820 -0.006 0.000 1.883 848 A HA -0.127 4.169 4.320 -0.040 0.000 0.217 848 A C 2.255 179.861 177.584 0.038 0.000 1.186 848 A CA 2.025 54.070 52.037 0.013 0.000 0.624 848 A CB -1.752 17.257 19.000 0.016 0.000 0.822 848 A HN 0.630 nan 8.150 nan 0.000 0.444 849 G N -0.665 108.155 108.800 0.034 0.000 2.418 849 G HA2 -0.193 3.743 3.960 -0.040 0.000 0.217 849 G HA3 -0.193 3.743 3.960 -0.040 0.000 0.217 849 G C 1.397 176.458 174.900 0.268 0.000 1.158 849 G CA 0.988 46.165 45.100 0.128 0.000 0.771 849 G HN 0.507 nan 8.290 nan 0.000 0.545 850 E N 0.364 120.635 120.200 0.119 0.000 2.077 850 E HA -0.036 4.290 4.350 -0.040 0.000 0.193 850 E C 2.641 179.290 176.600 0.082 0.000 0.989 850 E CA 0.289 56.764 56.400 0.125 0.000 0.800 850 E CB -0.394 29.337 29.700 0.052 0.000 0.746 850 E HN 0.402 nan 8.360 nan 0.000 0.452 851 L N 0.609 121.861 121.223 0.048 0.000 1.989 851 L HA -0.226 4.090 4.340 -0.040 0.000 0.211 851 L C 2.731 179.618 176.870 0.029 0.000 1.071 851 L CA 1.501 56.356 54.840 0.026 0.000 0.749 851 L CB -0.414 41.653 42.059 0.013 0.000 0.890 851 L HN 0.139 nan 8.230 nan 0.000 0.431 852 S N -0.395 115.330 115.700 0.042 0.000 2.355 852 S HA -0.186 4.260 4.470 -0.040 0.000 0.222 852 S C 1.828 176.426 174.600 -0.003 0.000 1.031 852 S CA 1.435 59.650 58.200 0.024 0.000 0.993 852 S CB -0.220 63.001 63.200 0.035 0.000 0.859 852 S HN 0.305 nan 8.310 nan 0.000 0.453 853 L N 1.477 122.690 121.223 -0.016 0.000 2.056 853 L HA 0.107 4.423 4.340 -0.040 0.000 0.207 853 L C 2.192 179.024 176.870 -0.063 0.000 1.078 853 L CA 1.808 56.580 54.840 -0.113 0.000 0.749 853 L CB -0.726 41.125 42.059 -0.347 0.000 0.901 853 L HN 0.277 nan 8.230 nan 0.000 0.433 854 M N -0.337 119.253 119.600 -0.016 0.000 2.117 854 M HA -0.127 4.329 4.480 -0.040 0.000 0.262 854 M C 2.419 178.715 176.300 -0.008 0.000 1.065 854 M CA 1.719 57.016 55.300 -0.005 0.000 1.114 854 M CB -1.645 30.964 32.600 0.015 0.000 1.361 854 M HN 0.460 nan 8.290 nan 0.000 0.408 855 A N 0.261 123.078 122.820 -0.005 0.000 1.902 855 A HA -0.020 4.276 4.320 -0.040 0.000 0.217 855 A C 2.428 180.005 177.584 -0.012 0.000 1.181 855 A CA 2.127 54.161 52.037 -0.005 0.000 0.623 855 A CB -0.901 18.098 19.000 -0.001 0.000 0.818 855 A HN 0.486 nan 8.150 nan 0.000 0.443 856 A N -0.442 122.365 122.820 -0.022 0.000 1.972 856 A HA -0.013 4.283 4.320 -0.040 0.000 0.219 856 A C 2.142 179.710 177.584 -0.027 0.000 1.169 856 A CA 1.486 53.506 52.037 -0.028 0.000 0.635 856 A CB -0.518 18.457 19.000 -0.042 0.000 0.810 856 A HN 0.483 nan 8.150 nan 0.000 0.446 857 L N -1.155 120.051 121.223 -0.029 0.000 2.109 857 L HA -0.090 4.226 4.340 -0.040 0.000 0.207 857 L C 3.056 179.917 176.870 -0.015 0.000 1.086 857 L CA 0.881 55.706 54.840 -0.025 0.000 0.760 857 L CB -0.486 41.556 42.059 -0.027 0.000 0.910 857 L HN 0.410 nan 8.230 nan 0.000 0.437 858 A N 0.235 123.049 122.820 -0.010 0.000 1.873 858 A HA 0.107 4.403 4.320 -0.040 0.000 0.215 858 A C 1.601 179.182 177.584 -0.005 0.000 1.186 858 A CA 1.123 53.158 52.037 -0.004 0.000 0.616 858 A CB -0.549 18.451 19.000 -0.000 0.000 0.823 858 A HN 0.336 nan 8.150 nan 0.000 0.442 859 A N 0.000 122.816 122.820 -0.006 0.000 2.254 859 A HA 0.000 4.296 4.320 -0.040 0.000 0.244 859 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 859 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 859 A HN 0.000 nan 8.150 nan 0.000 0.486