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 3cd0_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 AAGH 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 3.933 3.960 -0.045 0.000 0.244 458 G C 0.000 174.896 174.900 -0.007 0.000 0.946 458 G CA 0.000 45.136 45.100 0.060 0.000 0.502 459 A N 0.209 122.961 122.820 -0.113 0.000 2.030 459 A HA 0.344 4.637 4.320 -0.045 0.000 0.215 459 A C 1.920 179.428 177.584 -0.127 0.000 1.164 459 A CA 2.011 54.001 52.037 -0.080 0.000 0.697 459 A CB -0.211 18.749 19.000 -0.066 0.000 0.827 459 A HN 0.329 nan 8.150 nan 0.000 0.457 460 K N -0.913 119.315 120.400 -0.286 0.000 2.288 460 K HA -0.013 4.280 4.320 -0.045 0.000 0.201 460 K C 1.249 177.732 176.600 -0.195 0.000 1.048 460 K CA 0.949 57.072 56.287 -0.275 0.000 0.956 460 K CB -0.247 32.033 32.500 -0.367 0.000 0.746 460 K HN 0.558 nan 8.250 nan 0.000 0.461 461 F N 1.128 121.076 119.950 -0.004 0.000 2.206 461 F HA -0.062 4.438 4.527 -0.045 0.000 0.298 461 F C 1.053 176.852 175.800 -0.002 0.000 1.090 461 F CA -0.123 57.875 58.000 -0.003 0.000 1.323 461 F CB -0.118 38.879 39.000 -0.005 0.000 1.028 461 F HN -0.123 nan 8.300 nan 0.000 0.492 462 L N -0.017 121.300 121.223 0.156 0.000 2.475 462 L HA 0.138 4.451 4.340 -0.045 0.000 0.250 462 L C 0.783 177.685 176.870 0.053 0.000 1.224 462 L CA -0.377 54.516 54.840 0.088 0.000 0.821 462 L CB 0.340 42.435 42.059 0.061 0.000 1.141 462 L HN 0.041 nan 8.230 nan 0.000 0.494 463 S N -1.927 113.797 115.700 0.039 0.000 2.766 463 S HA 0.318 4.761 4.470 -0.045 0.000 0.307 463 S C 0.334 174.944 174.600 0.017 0.000 1.121 463 S CA -0.739 57.476 58.200 0.026 0.000 0.980 463 S CB 1.507 64.723 63.200 0.026 0.000 1.159 463 S HN 0.557 nan 8.310 nan 0.000 0.546 464 D N 1.130 121.537 120.400 0.012 0.000 2.084 464 D HA 0.009 4.622 4.640 -0.045 0.000 0.194 464 D C 2.205 178.507 176.300 0.003 0.000 0.990 464 D CA 2.017 56.019 54.000 0.005 0.000 0.826 464 D CB -0.902 39.899 40.800 0.002 0.000 0.971 464 D HN 0.687 nan 8.370 nan 0.000 0.453 465 A N 1.009 123.832 122.820 0.005 0.000 1.972 465 A HA -0.187 4.106 4.320 -0.045 0.000 0.219 465 A C 1.998 179.588 177.584 0.009 0.000 1.169 465 A CA 1.312 53.352 52.037 0.004 0.000 0.635 465 A CB -0.375 18.628 19.000 0.005 0.000 0.810 465 A HN 0.196 nan 8.150 nan 0.000 0.446 466 E N -0.399 119.810 120.200 0.014 0.000 2.107 466 E HA -0.110 4.213 4.350 -0.045 0.000 0.191 466 E C 1.878 178.490 176.600 0.020 0.000 0.982 466 E CA 1.136 57.548 56.400 0.019 0.000 0.809 466 E CB -0.241 29.474 29.700 0.026 0.000 0.756 466 E HN 0.730 nan 8.360 nan 0.000 0.459 467 I N 1.005 121.585 120.570 0.016 0.000 2.286 467 I HA -0.219 3.924 4.170 -0.045 0.000 0.245 467 I C 2.391 178.515 176.117 0.013 0.000 1.104 467 I CA 0.750 62.059 61.300 0.015 0.000 1.397 467 I CB -0.142 37.862 38.000 0.007 0.000 1.072 467 I HN 0.023 nan 8.210 nan 0.000 0.417 468 I N 0.382 120.955 120.570 0.005 0.000 2.264 468 I HA -0.363 3.780 4.170 -0.045 0.000 0.248 468 I C 2.691 178.812 176.117 0.007 0.000 1.111 468 I CA 1.497 62.797 61.300 0.001 0.000 1.382 468 I CB -0.340 37.656 38.000 -0.006 0.000 1.060 468 I HN 0.352 nan 8.210 nan 0.000 0.418 469 Q N 0.416 120.224 119.800 0.012 0.000 2.096 469 Q HA -0.264 4.049 4.340 -0.045 0.000 0.204 469 Q C 2.292 178.309 176.000 0.028 0.000 0.982 469 Q CA 1.716 57.529 55.803 0.017 0.000 0.850 469 Q CB -0.076 28.674 28.738 0.020 0.000 0.901 469 Q HN 0.409 nan 8.270 nan 0.000 0.422 470 L N -0.293 120.955 121.223 0.041 0.000 2.141 470 L HA -0.111 4.202 4.340 -0.045 0.000 0.209 470 L C 1.995 178.902 176.870 0.062 0.000 1.094 470 L CA 1.068 55.952 54.840 0.072 0.000 0.763 470 L CB -0.132 41.972 42.059 0.076 0.000 0.908 470 L HN 0.041 nan 8.230 nan 0.000 0.437 471 V N -0.233 119.701 119.914 0.032 0.000 2.453 471 V HA -0.236 3.857 4.120 -0.045 0.000 0.247 471 V C 1.974 178.065 176.094 -0.004 0.000 1.048 471 V CA 2.059 64.368 62.300 0.016 0.000 1.049 471 V CB -0.891 30.936 31.823 0.006 0.000 0.672 471 V HN 0.551 nan 8.190 nan 0.000 0.457 472 N N 0.665 119.362 118.700 -0.006 0.000 2.396 472 N HA 0.001 4.714 4.740 -0.045 0.000 0.180 472 N C 1.313 176.804 175.510 -0.032 0.000 1.028 472 N CA 0.880 53.920 53.050 -0.017 0.000 0.893 472 N CB -0.158 38.322 38.487 -0.011 0.000 0.967 472 N HN 0.467 nan 8.380 nan 0.000 0.440 473 A N 0.920 123.721 122.820 -0.032 0.000 2.532 473 A HA 0.132 4.425 4.320 -0.045 0.000 0.273 473 A C -0.174 177.281 177.584 -0.216 0.000 1.342 473 A CA -0.216 51.777 52.037 -0.073 0.000 0.929 473 A CB 0.030 19.027 19.000 -0.006 0.000 1.051 473 A HN 0.018 nan 8.150 nan 0.000 0.521 474 K N 0.850 121.148 120.400 -0.171 0.000 3.244 474 K HA -0.163 4.130 4.320 -0.045 0.000 0.270 474 K C -0.608 175.789 176.600 -0.338 0.000 1.016 474 K CA 1.028 57.181 56.287 -0.224 0.000 0.754 474 K CB -2.157 30.202 32.500 -0.236 0.000 1.326 474 K HN 0.762 nan 8.250 nan 0.000 0.465 485 I N 0.652 121.203 120.570 -0.032 0.000 2.612 485 I HA 0.101 4.244 4.170 -0.045 0.000 0.295 485 I C 1.174 177.246 176.117 -0.077 0.000 1.011 485 I CA 0.081 61.351 61.300 -0.049 0.000 1.326 485 I CB 1.448 39.427 38.000 -0.035 0.000 1.427 485 I HN 0.114 nan 8.210 nan 0.000 0.537 486 E N 1.311 121.454 120.200 -0.095 0.000 2.122 486 E HA -0.052 4.271 4.350 -0.045 0.000 0.190 486 E C 0.612 177.117 176.600 -0.158 0.000 0.977 486 E CA 0.726 57.053 56.400 -0.121 0.000 0.820 486 E CB 0.184 29.811 29.700 -0.122 0.000 0.770 486 E HN 0.631 nan 8.360 nan 0.000 0.462 487 T N -2.028 112.452 114.554 -0.124 0.000 2.895 487 T HA 0.214 4.537 4.350 -0.045 0.000 0.283 487 T C 0.537 175.185 174.700 -0.088 0.000 1.014 487 T CA -0.420 61.607 62.100 -0.122 0.000 1.037 487 T CB 0.879 69.725 68.868 -0.038 0.000 1.006 487 T HN 0.117 nan 8.240 nan 0.000 0.468 488 H N 1.359 120.446 119.070 0.029 0.000 2.395 488 H HA 0.073 4.602 4.556 -0.045 0.000 0.299 488 H C 2.080 177.379 175.328 -0.049 0.000 1.070 488 H CA 1.468 57.522 56.048 0.010 0.000 1.356 488 H CB 0.407 30.221 29.762 0.085 0.000 1.401 488 H HN 0.735 nan 8.280 nan 0.000 0.524 489 E N 0.915 121.214 120.200 0.165 0.000 2.150 489 E HA -0.166 4.157 4.350 -0.045 0.000 0.193 489 E C 2.209 178.892 176.600 0.139 0.000 0.985 489 E CA 0.385 56.882 56.400 0.161 0.000 0.814 489 E CB 0.163 30.012 29.700 0.247 0.000 0.752 489 E HN 0.330 nan 8.360 nan 0.000 0.466 490 R N -0.415 120.134 120.500 0.081 0.000 2.119 490 R HA -0.050 4.263 4.340 -0.045 0.000 0.222 490 R C 2.265 178.565 176.300 -0.001 0.000 1.088 490 R CA 1.021 57.151 56.100 0.050 0.000 0.984 490 R CB -0.239 30.075 30.300 0.023 0.000 0.884 490 R HN 0.184 nan 8.270 nan 0.000 0.447 491 G N 0.081 108.874 108.800 -0.013 0.000 2.422 491 G HA2 -0.189 3.744 3.960 -0.045 0.000 0.218 491 G HA3 -0.189 3.744 3.960 -0.045 0.000 0.218 491 G C 1.362 176.212 174.900 -0.083 0.000 1.146 491 G CA 0.681 45.761 45.100 -0.034 0.000 0.769 491 G HN 0.187 nan 8.290 nan 0.000 0.547 492 V N 0.530 120.363 119.914 -0.135 0.000 2.427 492 V HA -0.147 3.946 4.120 -0.045 0.000 0.248 492 V C 2.996 178.932 176.094 -0.262 0.000 1.051 492 V CA 2.093 64.263 62.300 -0.216 0.000 1.048 492 V CB -0.213 31.410 31.823 -0.333 0.000 0.666 492 V HN 0.423 nan 8.190 nan 0.000 0.456 493 S N -0.513 115.057 115.700 -0.216 0.000 2.368 493 S HA -0.081 4.363 4.470 -0.045 0.000 0.224 493 S C 1.877 176.366 174.600 -0.185 0.000 1.029 493 S CA 1.429 59.455 58.200 -0.290 0.000 0.988 493 S CB -0.272 62.888 63.200 -0.066 0.000 0.838 493 S HN 0.511 nan 8.310 nan 0.000 0.462 494 I N 0.720 121.225 120.570 -0.107 0.000 2.315 494 I HA -0.117 4.026 4.170 -0.045 0.000 0.248 494 I C 2.739 178.805 176.117 -0.085 0.000 1.117 494 I CA 0.948 62.203 61.300 -0.076 0.000 1.404 494 I CB -0.228 37.745 38.000 -0.045 0.000 1.071 494 I HN 0.208 nan 8.210 nan 0.000 0.419 495 R N 0.706 121.147 120.500 -0.099 0.000 2.075 495 R HA -0.127 4.186 4.340 -0.045 0.000 0.232 495 R C 2.466 178.703 176.300 -0.104 0.000 1.126 495 R CA 1.308 57.355 56.100 -0.088 0.000 0.963 495 R CB -0.055 30.195 30.300 -0.084 0.000 0.858 495 R HN 0.268 nan 8.270 nan 0.000 0.435 496 R N -0.009 120.397 120.500 -0.157 0.000 2.091 496 R HA -0.162 4.152 4.340 -0.045 0.000 0.238 496 R C 2.383 178.611 176.300 -0.121 0.000 1.136 496 R CA 1.802 57.803 56.100 -0.165 0.000 0.959 496 R CB -0.152 29.982 30.300 -0.276 0.000 0.856 496 R HN 0.347 nan 8.270 nan 0.000 0.437 497 Q N 0.151 119.883 119.800 -0.114 0.000 2.123 497 Q HA -0.080 4.233 4.340 -0.045 0.000 0.199 497 Q C 2.147 178.113 176.000 -0.057 0.000 0.966 497 Q CA 0.995 56.751 55.803 -0.078 0.000 0.845 497 Q CB 0.042 28.739 28.738 -0.067 0.000 0.907 497 Q HN 0.337 nan 8.270 nan 0.000 0.439 498 L N -0.026 121.164 121.223 -0.055 0.000 2.056 498 L HA -0.177 4.136 4.340 -0.045 0.000 0.207 498 L C 2.200 179.047 176.870 -0.038 0.000 1.078 498 L CA 0.507 55.322 54.840 -0.040 0.000 0.749 498 L CB -0.212 41.825 42.059 -0.037 0.000 0.901 498 L HN 0.253 nan 8.230 nan 0.000 0.433 499 L N -1.256 119.940 121.223 -0.046 0.000 2.156 499 L HA -0.128 4.185 4.340 -0.045 0.000 0.208 499 L C 2.613 179.460 176.870 -0.038 0.000 1.095 499 L CA 1.496 56.312 54.840 -0.040 0.000 0.770 499 L CB -0.426 41.605 42.059 -0.047 0.000 0.914 499 L HN 0.116 nan 8.230 nan 0.000 0.439 500 S N -0.521 115.152 115.700 -0.045 0.000 2.400 500 S HA -0.212 4.231 4.470 -0.045 0.000 0.232 500 S C 1.902 176.485 174.600 -0.029 0.000 1.025 500 S CA 1.386 59.563 58.200 -0.039 0.000 0.993 500 S CB -0.235 62.937 63.200 -0.046 0.000 0.808 500 S HN 0.571 nan 8.310 nan 0.000 0.478 501 K N 0.281 120.665 120.400 -0.027 0.000 2.442 501 K HA 0.015 4.308 4.320 -0.045 0.000 0.198 501 K C 1.785 178.375 176.600 -0.018 0.000 1.042 501 K CA 0.811 57.085 56.287 -0.021 0.000 0.958 501 K CB 0.032 32.520 32.500 -0.020 0.000 0.766 501 K HN 0.341 nan 8.250 nan 0.000 0.474 502 K N 0.246 120.635 120.400 -0.019 0.000 2.348 502 K HA 0.168 4.461 4.320 -0.045 0.000 0.194 502 K C 0.254 176.846 176.600 -0.014 0.000 1.052 502 K CA -0.015 56.263 56.287 -0.015 0.000 1.004 502 K CB 0.412 32.902 32.500 -0.016 0.000 0.873 502 K HN 0.002 nan 8.250 nan 0.000 0.523 503 L N 1.515 122.729 121.223 -0.015 0.000 2.371 503 L HA 0.099 4.412 4.340 -0.045 0.000 0.272 503 L C 1.637 178.502 176.870 -0.010 0.000 1.124 503 L CA -0.385 54.448 54.840 -0.012 0.000 0.816 503 L CB 1.408 43.458 42.059 -0.014 0.000 1.129 503 L HN 0.113 nan 8.230 nan 0.000 0.448 504 S N 1.121 116.816 115.700 -0.007 0.000 2.423 504 S HA -0.116 4.328 4.470 -0.045 0.000 0.231 504 S C 0.475 175.072 174.600 -0.004 0.000 1.014 504 S CA 0.453 58.650 58.200 -0.005 0.000 0.965 504 S CB -0.345 62.853 63.200 -0.003 0.000 0.785 504 S HN 0.741 nan 8.310 nan 0.000 0.495 505 E N 2.188 122.386 120.200 -0.004 0.000 2.183 505 E HA 0.317 4.640 4.350 -0.045 0.000 0.250 505 E C -2.259 174.337 176.600 -0.007 0.000 0.901 505 E CA -2.419 53.980 56.400 -0.002 0.000 0.741 505 E CB 1.543 31.245 29.700 0.004 0.000 1.182 505 E HN 0.233 nan 8.360 nan 0.000 0.425 506 P HA -0.208 nan 4.420 nan 0.000 0.220 506 P C 1.148 178.434 177.300 -0.023 0.000 1.148 506 P CA 1.086 64.175 63.100 -0.019 0.000 0.803 506 P CB 0.227 31.915 31.700 -0.020 0.000 0.782 507 S N -0.523 115.167 115.700 -0.015 0.000 2.607 507 S HA -0.021 4.422 4.470 -0.045 0.000 0.224 507 S C 1.867 176.461 174.600 -0.010 0.000 0.969 507 S CA 0.627 58.815 58.200 -0.020 0.000 0.927 507 S CB -1.233 61.961 63.200 -0.010 0.000 0.772 507 S HN 0.258 nan 8.310 nan 0.000 0.533 508 S N 1.635 117.334 115.700 -0.001 0.000 2.423 508 S HA 0.030 4.473 4.470 -0.045 0.000 0.231 508 S C 1.482 176.089 174.600 0.010 0.000 1.014 508 S CA 0.512 58.722 58.200 0.016 0.000 0.965 508 S CB -0.646 62.560 63.200 0.011 0.000 0.785 508 S HN 0.408 nan 8.310 nan 0.000 0.495 509 L N 1.633 122.844 121.223 -0.021 0.000 2.465 509 L HA 0.156 4.469 4.340 -0.045 0.000 0.224 509 L C 2.658 179.497 176.870 -0.052 0.000 1.145 509 L CA 1.132 55.950 54.840 -0.037 0.000 0.834 509 L CB -0.927 41.093 42.059 -0.065 0.000 0.944 509 L HN 0.371 nan 8.230 nan 0.000 0.451 510 Q N -1.604 118.141 119.800 -0.091 0.000 2.291 510 Q HA -0.170 4.144 4.340 -0.045 0.000 0.206 510 Q C 1.091 176.881 176.000 -0.351 0.000 0.976 510 Q CA 1.461 57.131 55.803 -0.221 0.000 0.875 510 Q CB -0.028 28.525 28.738 -0.308 0.000 0.927 510 Q HN 0.561 nan 8.270 nan 0.000 0.450 511 Y N -0.746 119.551 120.300 -0.005 0.000 2.467 511 Y HA 0.143 4.666 4.550 -0.045 0.000 0.250 511 Y C 0.174 176.049 175.900 -0.041 0.000 1.155 511 Y CA -0.750 57.341 58.100 -0.015 0.000 1.249 511 Y CB 0.820 39.271 38.460 -0.014 0.000 1.146 511 Y HN 0.039 nan 8.280 nan 0.000 0.524 512 L N 4.719 125.973 121.223 0.051 0.000 2.325 512 L HA 0.355 4.669 4.340 -0.045 0.000 0.284 512 L C -2.378 174.453 176.870 -0.064 0.000 1.089 512 L CA -2.201 52.622 54.840 -0.028 0.000 0.836 512 L CB 0.057 42.096 42.059 -0.033 0.000 1.184 512 L HN -0.160 nan 8.230 nan 0.000 0.444 513 P HA 0.154 nan 4.420 nan 0.000 0.274 513 P C -0.921 176.229 177.300 -0.251 0.000 1.256 513 P CA 0.223 63.153 63.100 -0.282 0.000 0.795 513 P CB 0.735 32.096 31.700 -0.565 0.000 1.038 514 Y N -3.264 116.949 120.300 -0.145 0.000 2.592 514 Y HA 0.321 4.844 4.550 -0.045 0.000 0.309 514 Y C 0.475 176.659 175.900 0.473 0.000 0.928 514 Y CA -0.526 57.714 58.100 0.233 0.000 0.941 514 Y CB -0.241 38.319 38.460 0.165 0.000 1.422 514 Y HN -0.021 nan 8.280 nan 0.000 0.579 515 R N 3.406 123.593 120.500 -0.521 0.000 2.570 515 R HA 0.049 4.362 4.340 -0.045 0.000 0.277 515 R C -0.493 175.829 176.300 0.037 0.000 1.039 515 R CA 1.269 57.132 56.100 -0.395 0.000 1.065 515 R CB -0.045 30.019 30.300 -0.394 0.000 0.964 515 R HN 0.421 nan 8.270 nan 0.000 0.428 516 D N 0.791 121.227 120.400 0.060 0.000 2.772 516 D HA -0.265 4.348 4.640 -0.045 0.000 0.233 516 D C -0.857 175.470 176.300 0.045 0.000 1.143 516 D CA 1.174 55.208 54.000 0.056 0.000 0.700 516 D CB -1.336 39.477 40.800 0.022 0.000 1.076 516 D HN 0.429 nan 8.370 nan 0.000 0.430 517 Y N 1.250 121.480 120.300 -0.117 0.000 2.387 517 Y HA 0.285 4.808 4.550 -0.045 0.000 0.330 517 Y C 0.551 176.218 175.900 -0.388 0.000 1.133 517 Y CA -1.168 56.683 58.100 -0.414 0.000 1.152 517 Y CB 0.921 38.940 38.460 -0.735 0.000 1.215 517 Y HN -0.049 nan 8.280 nan 0.000 0.466 518 N N 5.042 123.157 118.700 -0.976 0.000 2.508 518 N HA -0.017 4.696 4.740 -0.045 0.000 0.253 518 N C -0.410 174.725 175.510 -0.625 0.000 1.145 518 N CA 0.051 52.739 53.050 -0.602 0.000 0.973 518 N CB 0.101 38.300 38.487 -0.480 0.000 1.305 518 N HN 0.795 nan 8.380 nan 0.000 0.506 519 Y N 1.176 121.388 120.300 -0.146 0.000 2.546 519 Y HA -0.096 4.427 4.550 -0.045 0.000 0.287 519 Y C 2.554 178.313 175.900 -0.235 0.000 1.158 519 Y CA 0.279 58.340 58.100 -0.064 0.000 1.307 519 Y CB 0.288 38.781 38.460 0.054 0.000 1.036 519 Y HN 0.600 nan 8.280 nan 0.000 0.532 520 S N -0.002 115.661 115.700 -0.062 0.000 2.382 520 S HA -0.190 4.253 4.470 -0.045 0.000 0.228 520 S C 1.618 176.166 174.600 -0.087 0.000 1.027 520 S CA 1.204 59.349 58.200 -0.092 0.000 0.991 520 S CB -0.751 62.491 63.200 0.071 0.000 0.823 520 S HN 0.526 nan 8.310 nan 0.000 0.469 521 L N 0.843 122.015 121.223 -0.085 0.000 2.509 521 L HA 0.177 4.490 4.340 -0.045 0.000 0.222 521 L C 2.089 178.941 176.870 -0.031 0.000 1.123 521 L CA 0.035 54.839 54.840 -0.059 0.000 0.856 521 L CB -0.187 41.825 42.059 -0.078 0.000 0.985 521 L HN 0.219 nan 8.230 nan 0.000 0.456 522 V N -1.577 118.329 119.914 -0.013 0.000 2.492 522 V HA 0.029 4.122 4.120 -0.045 0.000 0.241 522 V C 1.324 177.435 176.094 0.028 0.000 1.041 522 V CA 0.489 62.820 62.300 0.053 0.000 1.057 522 V CB -0.161 31.768 31.823 0.177 0.000 0.711 522 V HN 0.208 nan 8.190 nan 0.000 0.468 523 M N 0.937 120.521 119.600 -0.027 0.000 2.252 523 M HA 0.274 4.727 4.480 -0.045 0.000 0.348 523 M C 1.392 177.683 176.300 -0.014 0.000 1.334 523 M CA 0.825 56.101 55.300 -0.039 0.000 1.071 523 M CB -1.200 31.316 32.600 -0.140 0.000 1.763 523 M HN 0.485 nan 8.290 nan 0.000 0.452 524 G N 2.401 111.206 108.800 0.009 0.000 2.179 524 G HA2 -0.103 3.830 3.960 -0.045 0.000 0.257 524 G HA3 -0.103 3.830 3.960 -0.045 0.000 0.257 524 G C 0.527 175.435 174.900 0.014 0.000 1.010 524 G CA 0.819 45.928 45.100 0.015 0.000 0.736 524 G HN 1.106 nan 8.290 nan 0.000 0.513 525 A N -3.020 119.809 122.820 0.015 0.000 1.570 525 A HA 0.475 4.769 4.320 -0.045 0.000 0.212 525 A C 1.651 179.247 177.584 0.021 0.000 1.855 525 A CA 1.610 53.656 52.037 0.015 0.000 1.415 525 A CB -0.170 18.835 19.000 0.009 0.000 1.376 525 A HN 0.910 nan 8.150 nan 0.000 0.370 526 C N -1.184 118.134 119.300 0.030 0.000 3.294 526 C HA 0.598 5.031 4.460 -0.045 0.000 0.441 526 C C 0.469 175.488 174.990 0.048 0.000 1.364 526 C CA 0.104 59.145 59.018 0.039 0.000 2.059 526 C CB -0.223 27.545 27.740 0.048 0.000 2.925 526 C HN 0.690 nan 8.230 nan 0.000 0.633 527 C N 1.155 120.487 119.300 0.055 0.000 3.241 527 C HA 0.612 5.045 4.460 -0.045 0.000 0.348 527 C C -1.841 173.180 174.990 0.052 0.000 1.180 527 C CA -0.270 58.783 59.018 0.059 0.000 1.273 527 C CB 1.043 28.833 27.740 0.083 0.000 1.620 527 C HN 0.521 nan 8.230 nan 0.000 0.510 528 E N 1.873 122.097 120.200 0.041 0.000 2.320 528 E HA 0.548 4.871 4.350 -0.045 0.000 0.264 528 E C -0.250 176.366 176.600 0.026 0.000 0.923 528 E CA -0.440 55.978 56.400 0.031 0.000 0.796 528 E CB 0.543 30.257 29.700 0.023 0.000 1.262 528 E HN 0.589 nan 8.360 nan 0.000 0.428 529 N N -0.720 117.989 118.700 0.015 0.000 2.716 529 N HA -0.145 4.568 4.740 -0.045 0.000 0.250 529 N C -1.032 174.480 175.510 0.004 0.000 1.033 529 N CA 0.451 53.503 53.050 0.003 0.000 0.727 529 N CB -1.671 36.817 38.487 0.002 0.000 0.950 529 N HN 0.192 nan 8.380 nan 0.000 0.541 530 V N 1.218 121.139 119.914 0.012 0.000 2.555 530 V HA 0.123 4.216 4.120 -0.045 0.000 0.286 530 V C 1.885 177.974 176.094 -0.009 0.000 1.044 530 V CA 0.016 62.338 62.300 0.038 0.000 1.026 530 V CB 0.853 32.738 31.823 0.103 0.000 0.981 530 V HN 0.394 nan 8.190 nan 0.000 0.480 531 I N 1.477 122.054 120.570 0.011 0.000 4.081 531 I HA 0.764 4.907 4.170 -0.045 0.000 0.333 531 I C 0.709 176.831 176.117 0.008 0.000 1.413 531 I CA 0.253 61.528 61.300 -0.041 0.000 1.110 531 I CB 0.406 38.374 38.000 -0.053 0.000 1.082 531 I HN 0.730 nan 8.210 nan 0.000 0.402 532 G N 1.489 110.381 108.800 0.153 0.000 2.332 532 G HA2 0.203 4.136 3.960 -0.045 0.000 0.265 532 G HA3 0.203 4.136 3.960 -0.045 0.000 0.265 532 G C -1.852 173.166 174.900 0.197 0.000 1.329 532 G CA -0.255 44.981 45.100 0.226 0.000 0.949 532 G HN 0.425 nan 8.290 nan 0.000 0.476 533 Y N -2.610 117.677 120.300 -0.023 0.000 2.597 533 Y HA 0.861 5.385 4.550 -0.045 0.000 0.340 533 Y C -0.638 175.209 175.900 -0.088 0.000 1.097 533 Y CA -1.825 56.175 58.100 -0.167 0.000 1.037 533 Y CB 1.968 40.128 38.460 -0.500 0.000 1.305 533 Y HN 0.759 nan 8.280 nan 0.000 0.463 534 M N 4.117 123.770 119.600 0.089 0.000 2.044 534 M HA 0.571 5.024 4.480 -0.045 0.000 0.333 534 M C -2.957 173.410 176.300 0.112 0.000 1.004 534 M CA -3.009 52.319 55.300 0.048 0.000 0.954 534 M CB 0.741 33.359 32.600 0.030 0.000 1.468 534 M HN 0.482 nan 8.290 nan 0.000 0.414 535 P HA 0.264 nan 4.420 nan 0.000 0.271 535 P C -1.173 176.168 177.300 0.068 0.000 1.233 535 P CA -0.085 63.089 63.100 0.123 0.000 0.764 535 P CB 0.149 31.924 31.700 0.125 0.000 0.825 536 I N 5.288 125.894 120.570 0.060 0.000 2.355 536 I HA 0.286 4.429 4.170 -0.045 0.000 0.288 536 I C -2.060 174.081 176.117 0.040 0.000 0.999 536 I CA -3.125 58.201 61.300 0.043 0.000 1.163 536 I CB 0.755 38.779 38.000 0.041 0.000 1.316 536 I HN 0.147 nan 8.210 nan 0.000 0.454 537 P HA 0.051 nan 4.420 nan 0.000 0.264 537 P C -0.507 176.811 177.300 0.030 0.000 1.179 537 P CA 0.074 63.192 63.100 0.030 0.000 0.763 537 P CB 0.601 32.315 31.700 0.024 0.000 0.806 538 V N 3.330 123.261 119.914 0.029 0.000 2.376 538 V HA 0.560 4.654 4.120 -0.045 0.000 0.287 538 V C 0.799 176.909 176.094 0.026 0.000 1.015 538 V CA -0.299 62.018 62.300 0.029 0.000 0.834 538 V CB 1.391 33.231 31.823 0.028 0.000 1.001 538 V HN 0.770 nan 8.190 nan 0.000 0.428 539 G N 3.325 112.142 108.800 0.027 0.000 2.531 539 G HA2 0.662 4.595 3.960 -0.045 0.000 0.313 539 G HA3 0.662 4.595 3.960 -0.045 0.000 0.313 539 G C -1.118 173.800 174.900 0.029 0.000 1.238 539 G CA -0.592 44.524 45.100 0.026 0.000 0.994 539 G HN 0.525 nan 8.290 nan 0.000 0.493 540 V N 0.155 120.086 119.914 0.029 0.000 2.525 540 V HA 0.637 4.730 4.120 -0.045 0.000 0.299 540 V C 0.039 176.153 176.094 0.034 0.000 1.034 540 V CA -0.775 61.545 62.300 0.033 0.000 0.863 540 V CB 1.348 33.190 31.823 0.031 0.000 0.999 540 V HN 1.095 nan 8.190 nan 0.000 0.423 541 A N 3.683 126.527 122.820 0.039 0.000 2.258 541 A HA 0.984 5.277 4.320 -0.045 0.000 0.316 541 A C 0.316 177.930 177.584 0.049 0.000 1.279 541 A CA 0.285 52.347 52.037 0.041 0.000 0.876 541 A CB 0.881 19.906 19.000 0.041 0.000 1.170 541 A HN 1.507 nan 8.150 nan 0.000 0.520 542 G N 2.081 110.908 108.800 0.045 0.000 2.328 542 G HA2 0.573 4.506 3.960 -0.045 0.000 0.295 542 G HA3 0.573 4.506 3.960 -0.045 0.000 0.295 542 G C -3.467 171.453 174.900 0.034 0.000 1.413 542 G CA -0.641 44.489 45.100 0.050 0.000 0.817 542 G HN 0.568 nan 8.290 nan 0.000 0.546 543 P HA 0.461 nan 4.420 nan 0.000 0.280 543 P C -0.781 176.550 177.300 0.052 0.000 1.244 543 P CA -0.441 62.680 63.100 0.035 0.000 0.784 543 P CB 1.867 33.571 31.700 0.007 0.000 0.913 544 L N 4.803 126.082 121.223 0.093 0.000 2.257 544 L HA 0.292 4.606 4.340 -0.045 0.000 0.290 544 L C -0.643 176.306 176.870 0.132 0.000 1.044 544 L CA -0.454 54.454 54.840 0.113 0.000 0.810 544 L CB 0.057 42.202 42.059 0.144 0.000 1.193 544 L HN 0.371 nan 8.230 nan 0.000 0.425 545 C N 6.505 125.853 119.300 0.081 0.000 2.289 545 C HA 0.535 4.968 4.460 -0.045 0.000 0.340 545 C C -0.063 174.984 174.990 0.097 0.000 1.152 545 C CA -0.652 58.403 59.018 0.062 0.000 1.650 545 C CB -0.924 26.833 27.740 0.028 0.000 2.203 545 C HN 0.675 nan 8.230 nan 0.000 0.511 546 L N 4.476 125.796 121.223 0.162 0.000 2.406 546 L HA 0.455 4.768 4.340 -0.045 0.000 0.272 546 L C -0.144 176.834 176.870 0.181 0.000 0.980 546 L CA 0.488 55.441 54.840 0.188 0.000 0.831 546 L CB 0.837 43.056 42.059 0.266 0.000 1.253 546 L HN 0.697 nan 8.230 nan 0.000 0.406 547 D N 4.337 124.801 120.400 0.107 0.000 2.686 547 D HA -0.248 4.366 4.640 -0.045 0.000 0.235 547 D C 0.197 176.533 176.300 0.060 0.000 1.160 547 D CA 1.232 55.281 54.000 0.082 0.000 0.645 547 D CB -0.459 40.399 40.800 0.097 0.000 1.039 547 D HN 0.968 nan 8.370 nan 0.000 0.423 548 E N -2.420 117.801 120.200 0.035 0.000 3.070 548 E HA -0.272 4.051 4.350 -0.045 0.000 0.285 548 E C 0.180 176.759 176.600 -0.034 0.000 0.972 548 E CA 1.232 57.634 56.400 0.004 0.000 0.915 548 E CB -0.673 29.030 29.700 0.004 0.000 1.466 548 E HN 0.540 nan 8.360 nan 0.000 0.432 549 K N 0.099 120.464 120.400 -0.058 0.000 2.378 549 K HA 0.561 4.854 4.320 -0.045 0.000 0.244 549 K C -0.456 175.976 176.600 -0.281 0.000 1.039 549 K CA -0.806 55.351 56.287 -0.218 0.000 0.863 549 K CB 1.596 33.882 32.500 -0.356 0.000 1.326 549 K HN -0.041 nan 8.250 nan 0.000 0.460 550 E N 0.935 120.859 120.200 -0.460 0.000 2.248 550 E HA 0.381 4.704 4.350 -0.045 0.000 0.267 550 E C -1.373 174.889 176.600 -0.564 0.000 0.877 550 E CA -0.570 55.630 56.400 -0.334 0.000 0.759 550 E CB 1.604 31.205 29.700 -0.166 0.000 1.182 550 E HN 0.250 nan 8.360 nan 0.000 0.418 551 F N 1.289 121.241 119.950 0.002 0.000 2.540 551 F HA 0.236 4.735 4.527 -0.046 0.000 0.317 551 F C 0.221 176.024 175.800 0.004 0.000 1.104 551 F CA -1.036 56.965 58.000 0.003 0.000 0.913 551 F CB 1.820 40.822 39.000 0.003 0.000 1.170 551 F HN 0.105 nan 8.300 nan 0.000 0.450 552 Q N 3.482 123.386 119.800 0.172 0.000 2.390 552 Q HA 0.340 4.653 4.340 -0.045 0.000 0.249 552 Q C -0.723 175.345 176.000 0.114 0.000 0.996 552 Q CA -0.456 55.411 55.803 0.107 0.000 0.899 552 Q CB 1.843 30.619 28.738 0.063 0.000 1.216 552 Q HN 0.386 nan 8.270 nan 0.000 0.465 553 V N 5.656 125.628 119.914 0.096 0.000 2.385 553 V HA 0.266 4.359 4.120 -0.045 0.000 0.269 553 V C -1.944 174.180 176.094 0.049 0.000 1.043 553 V CA -1.637 60.704 62.300 0.068 0.000 0.906 553 V CB 0.918 32.771 31.823 0.051 0.000 0.995 553 V HN 0.538 nan 8.190 nan 0.000 0.467 554 P HA 0.445 nan 4.420 nan 0.000 0.284 554 P C -0.929 176.393 177.300 0.037 0.000 1.253 554 P CA -0.465 62.657 63.100 0.037 0.000 0.800 554 P CB 1.008 32.727 31.700 0.032 0.000 0.961 555 M N 2.026 121.648 119.600 0.036 0.000 2.165 555 M HA 0.462 4.915 4.480 -0.045 0.000 0.283 555 M C -0.553 175.769 176.300 0.037 0.000 0.978 555 M CA -0.661 54.662 55.300 0.038 0.000 0.948 555 M CB 2.481 35.102 32.600 0.036 0.000 1.599 555 M HN 0.276 nan 8.290 nan 0.000 0.450 556 A N 2.535 125.380 122.820 0.041 0.000 2.279 556 A HA 0.741 5.034 4.320 -0.045 0.000 0.306 556 A C -0.165 177.441 177.584 0.036 0.000 1.300 556 A CA -0.158 51.902 52.037 0.039 0.000 0.925 556 A CB 0.525 19.551 19.000 0.043 0.000 1.152 556 A HN 0.744 nan 8.150 nan 0.000 0.544 557 T N 0.320 114.892 114.554 0.031 0.000 2.853 557 T HA 0.524 4.847 4.350 -0.045 0.000 0.311 557 T C 0.451 175.165 174.700 0.023 0.000 1.307 557 T CA 0.327 62.444 62.100 0.028 0.000 1.019 557 T CB 1.356 70.241 68.868 0.029 0.000 1.264 557 T HN 0.920 nan 8.240 nan 0.000 0.497 558 T N -0.488 114.077 114.554 0.019 0.000 3.182 558 T HA 0.395 4.718 4.350 -0.045 0.000 0.277 558 T C 0.219 174.926 174.700 0.010 0.000 1.013 558 T CA -0.355 61.753 62.100 0.014 0.000 0.900 558 T CB -0.011 68.864 68.868 0.011 0.000 1.098 558 T HN 0.544 nan 8.240 nan 0.000 0.543 559 E N 1.380 121.588 120.200 0.013 0.000 2.115 559 E HA 0.516 4.839 4.350 -0.045 0.000 0.282 559 E C 0.422 177.027 176.600 0.009 0.000 0.987 559 E CA -0.770 55.635 56.400 0.009 0.000 0.797 559 E CB 0.757 30.465 29.700 0.013 0.000 1.086 559 E HN 0.497 nan 8.360 nan 0.000 0.397 560 G N 2.261 111.062 108.800 0.003 0.000 2.441 560 G HA2 0.117 4.050 3.960 -0.045 0.000 0.243 560 G HA3 0.117 4.050 3.960 -0.045 0.000 0.243 560 G C 0.537 175.436 174.900 -0.001 0.000 1.281 560 G CA -0.022 45.078 45.100 0.001 0.000 0.854 560 G HN 0.935 nan 8.290 nan 0.000 0.560 561 C N 0.714 120.015 119.300 0.002 0.000 5.467 561 C HA -0.193 4.240 4.460 -0.045 0.000 0.269 561 C C 2.317 177.312 174.990 0.009 0.000 1.868 561 C CA 0.605 59.624 59.018 0.002 0.000 1.676 561 C CB -2.066 25.670 27.740 -0.007 0.000 2.513 561 C HN 0.843 nan 8.230 nan 0.000 0.533 562 L N 1.545 122.778 121.223 0.017 0.000 2.017 562 L HA -0.017 4.296 4.340 -0.045 0.000 0.208 562 L C 2.251 179.153 176.870 0.054 0.000 1.073 562 L CA 2.616 57.481 54.840 0.041 0.000 0.745 562 L CB -0.636 41.455 42.059 0.053 0.000 0.894 562 L HN 0.333 nan 8.230 nan 0.000 0.432 563 V N 0.130 120.068 119.914 0.040 0.000 2.358 563 V HA -0.199 3.894 4.120 -0.045 0.000 0.246 563 V C 2.798 178.914 176.094 0.035 0.000 1.047 563 V CA 1.485 63.808 62.300 0.039 0.000 1.035 563 V CB -1.308 30.533 31.823 0.031 0.000 0.658 563 V HN 0.593 nan 8.190 nan 0.000 0.452 564 A N -0.875 121.962 122.820 0.027 0.000 1.969 564 A HA -0.198 4.095 4.320 -0.045 0.000 0.218 564 A C 2.526 180.126 177.584 0.028 0.000 1.169 564 A CA 2.068 54.119 52.037 0.023 0.000 0.635 564 A CB -0.563 18.446 19.000 0.015 0.000 0.810 564 A HN 0.468 nan 8.150 nan 0.000 0.445 565 S N -0.914 114.806 115.700 0.032 0.000 2.371 565 S HA -0.110 4.333 4.470 -0.045 0.000 0.224 565 S C 2.076 176.711 174.600 0.058 0.000 1.029 565 S CA 1.948 60.171 58.200 0.038 0.000 0.978 565 S CB -0.551 62.664 63.200 0.025 0.000 0.833 565 S HN 0.616 nan 8.310 nan 0.000 0.466 566 T N 2.259 116.857 114.554 0.073 0.000 2.720 566 T HA -0.117 4.206 4.350 -0.045 0.000 0.268 566 T C 1.760 176.488 174.700 0.048 0.000 1.037 566 T CA 1.648 63.789 62.100 0.069 0.000 1.144 566 T CB -0.772 68.134 68.868 0.062 0.000 0.864 566 T HN 0.432 nan 8.240 nan 0.000 0.444 567 N N 0.941 119.666 118.700 0.041 0.000 2.104 567 N HA -0.103 4.610 4.740 -0.045 0.000 0.190 567 N C 1.899 177.428 175.510 0.031 0.000 1.024 567 N CA 1.240 54.311 53.050 0.034 0.000 0.853 567 N CB -0.224 38.281 38.487 0.029 0.000 1.008 567 N HN 0.351 nan 8.380 nan 0.000 0.424 568 R N -0.607 119.911 120.500 0.031 0.000 2.092 568 R HA -0.025 4.288 4.340 -0.045 0.000 0.231 568 R C 2.064 178.382 176.300 0.029 0.000 1.119 568 R CA 1.446 57.563 56.100 0.028 0.000 0.970 568 R CB -0.571 29.746 30.300 0.029 0.000 0.864 568 R HN 0.303 nan 8.270 nan 0.000 0.440 569 G N -0.022 108.799 108.800 0.035 0.000 2.408 569 G HA2 -0.246 3.687 3.960 -0.045 0.000 0.217 569 G HA3 -0.246 3.687 3.960 -0.045 0.000 0.217 569 G C 1.481 176.396 174.900 0.025 0.000 1.150 569 G CA 0.841 45.960 45.100 0.032 0.000 0.776 569 G HN 0.407 nan 8.290 nan 0.000 0.542 570 C N -0.184 119.134 119.300 0.029 0.000 2.425 570 C HA 0.062 4.495 4.460 -0.045 0.000 0.277 570 C C 2.836 177.842 174.990 0.026 0.000 1.280 570 C CA 0.923 59.960 59.018 0.030 0.000 1.744 570 C CB -0.711 27.052 27.740 0.037 0.000 1.989 570 C HN 0.545 nan 8.230 nan 0.000 0.491 571 R N 1.624 122.138 120.500 0.023 0.000 2.073 571 R HA -0.067 4.246 4.340 -0.045 0.000 0.234 571 R C 2.197 178.507 176.300 0.017 0.000 1.134 571 R CA 1.979 58.090 56.100 0.019 0.000 0.952 571 R CB -0.628 29.683 30.300 0.018 0.000 0.850 571 R HN 0.416 nan 8.270 nan 0.000 0.433 572 A N 0.520 123.350 122.820 0.017 0.000 1.908 572 A HA -0.145 4.148 4.320 -0.045 0.000 0.218 572 A C 2.253 179.844 177.584 0.012 0.000 1.181 572 A CA 1.789 53.835 52.037 0.014 0.000 0.627 572 A CB -0.641 18.368 19.000 0.014 0.000 0.818 572 A HN 0.409 nan 8.150 nan 0.000 0.445 573 I N -0.446 120.131 120.570 0.012 0.000 2.394 573 I HA -0.152 3.991 4.170 -0.045 0.000 0.251 573 I C 2.647 178.772 176.117 0.014 0.000 1.136 573 I CA 0.895 62.200 61.300 0.009 0.000 1.425 573 I CB -0.509 37.497 38.000 0.010 0.000 1.079 573 I HN 0.395 nan 8.210 nan 0.000 0.425 574 G N 1.207 110.016 108.800 0.016 0.000 2.421 574 G HA2 -0.188 3.745 3.960 -0.045 0.000 0.216 574 G HA3 -0.188 3.745 3.960 -0.045 0.000 0.216 574 G C 1.604 176.511 174.900 0.012 0.000 1.171 574 G CA 0.450 45.559 45.100 0.015 0.000 0.775 574 G HN 0.301 nan 8.290 nan 0.000 0.543 575 L N 1.034 122.264 121.223 0.012 0.000 2.551 575 L HA 0.125 4.438 4.340 -0.045 0.000 0.228 575 L C 2.453 179.330 176.870 0.012 0.000 1.153 575 L CA 0.420 55.266 54.840 0.011 0.000 0.851 575 L CB -0.025 42.041 42.059 0.011 0.000 0.959 575 L HN 0.320 nan 8.230 nan 0.000 0.451 576 G N -1.368 107.440 108.800 0.013 0.000 3.434 576 G HA2 0.352 4.285 3.960 -0.045 0.000 0.258 576 G HA3 0.352 4.285 3.960 -0.045 0.000 0.258 576 G C 1.186 176.096 174.900 0.017 0.000 1.128 576 G CA 0.395 45.505 45.100 0.015 0.000 0.792 576 G HN 0.395 nan 8.290 nan 0.000 0.539 577 G N -1.263 107.546 108.800 0.015 0.000 2.176 577 G HA2 0.258 4.191 3.960 -0.045 0.000 0.253 577 G HA3 0.258 4.191 3.960 -0.045 0.000 0.253 577 G C 1.009 175.920 174.900 0.018 0.000 0.979 577 G CA 0.581 45.690 45.100 0.016 0.000 0.641 577 G HN 2.163 nan 8.290 nan 0.000 0.530 578 G N -1.224 107.587 108.800 0.018 0.000 2.655 578 G HA2 0.489 4.422 3.960 -0.045 0.000 0.680 578 G HA3 0.489 4.422 3.960 -0.045 0.000 0.680 578 G C 0.018 174.931 174.900 0.022 0.000 1.302 578 G CA 0.809 45.923 45.100 0.022 0.000 0.872 578 G HN 2.234 nan 8.290 nan 0.000 0.540 579 A N -0.521 122.316 122.820 0.028 0.000 2.337 579 A HA 0.947 5.240 4.320 -0.045 0.000 0.331 579 A C 0.292 177.895 177.584 0.032 0.000 1.137 579 A CA 0.535 52.584 52.037 0.020 0.000 0.807 579 A CB 1.564 20.572 19.000 0.013 0.000 1.250 579 A HN 1.941 nan 8.150 nan 0.000 0.468 580 S N 0.458 116.173 115.700 0.026 0.000 2.513 580 S HA 0.787 5.230 4.470 -0.045 0.000 0.299 580 S C -0.274 174.339 174.600 0.022 0.000 1.087 580 S CA -0.390 57.830 58.200 0.032 0.000 1.012 580 S CB 1.563 64.785 63.200 0.038 0.000 1.044 580 S HN 1.359 nan 8.310 nan 0.000 0.485 581 S N 2.260 117.973 115.700 0.022 0.000 2.588 581 S HA 0.818 5.261 4.470 -0.045 0.000 0.275 581 S C -1.408 173.198 174.600 0.009 0.000 1.130 581 S CA -1.111 57.094 58.200 0.009 0.000 0.855 581 S CB 1.609 64.807 63.200 -0.002 0.000 1.116 581 S HN 0.525 nan 8.310 nan 0.000 0.472 582 R N 0.667 121.167 120.500 0.001 0.000 2.725 582 R HA 0.585 4.898 4.340 -0.045 0.000 0.277 582 R C -1.527 174.766 176.300 -0.012 0.000 0.987 582 R CA -0.769 55.329 56.100 -0.003 0.000 0.901 582 R CB 1.964 32.264 30.300 -0.001 0.000 1.207 582 R HN 0.622 nan 8.270 nan 0.000 0.463 583 V N 4.576 124.482 119.914 -0.013 0.000 2.383 583 V HA 0.214 4.307 4.120 -0.045 0.000 0.275 583 V C 1.439 177.520 176.094 -0.021 0.000 1.036 583 V CA -0.136 62.153 62.300 -0.019 0.000 0.889 583 V CB 1.219 33.031 31.823 -0.018 0.000 0.985 583 V HN 0.623 nan 8.190 nan 0.000 0.459 584 L N 3.895 125.101 121.223 -0.029 0.000 2.298 584 L HA 0.524 4.837 4.340 -0.045 0.000 0.209 584 L C 0.932 177.782 176.870 -0.035 0.000 1.084 584 L CA 0.850 55.669 54.840 -0.035 0.000 0.816 584 L CB -0.031 41.998 42.059 -0.049 0.000 0.967 584 L HN 0.728 nan 8.230 nan 0.000 0.460 585 A N -1.058 121.742 122.820 -0.034 0.000 2.609 585 A HA 0.648 4.941 4.320 -0.045 0.000 0.291 585 A C -1.873 175.699 177.584 -0.021 0.000 1.096 585 A CA -0.362 51.658 52.037 -0.029 0.000 0.684 585 A CB 1.869 20.845 19.000 -0.040 0.000 1.282 585 A HN -0.042 nan 8.150 nan 0.000 0.412 586 D N -0.515 119.877 120.400 -0.012 0.000 2.591 586 D HA 0.541 5.154 4.640 -0.045 0.000 0.222 586 D C -0.629 175.675 176.300 0.007 0.000 1.360 586 D CA 0.906 54.903 54.000 -0.005 0.000 0.967 586 D CB 1.440 42.237 40.800 -0.006 0.000 1.456 586 D HN 1.441 nan 8.370 nan 0.000 0.588 587 G N 2.356 111.163 108.800 0.013 0.000 2.139 587 G HA2 0.373 4.306 3.960 -0.045 0.000 0.315 587 G HA3 0.373 4.306 3.960 -0.045 0.000 0.315 587 G C -0.824 174.099 174.900 0.039 0.000 1.599 587 G CA -0.881 44.238 45.100 0.031 0.000 0.960 587 G HN 0.329 nan 8.290 nan 0.000 0.615 588 M N 2.313 121.949 119.600 0.059 0.000 2.226 588 M HA 0.733 5.186 4.480 -0.045 0.000 0.324 588 M C 0.819 177.178 176.300 0.097 0.000 1.112 588 M CA -0.112 55.230 55.300 0.070 0.000 1.176 588 M CB 0.789 33.435 32.600 0.077 0.000 1.430 588 M HN 0.888 nan 8.290 nan 0.000 0.462 589 T N 1.227 115.840 114.554 0.099 0.000 2.887 589 T HA 0.887 5.210 4.350 -0.045 0.000 0.292 589 T C -1.042 173.756 174.700 0.163 0.000 1.087 589 T CA -1.037 61.143 62.100 0.133 0.000 1.009 589 T CB 1.690 70.608 68.868 0.082 0.000 1.203 589 T HN 0.765 nan 8.240 nan 0.000 0.518 590 R N -0.581 120.059 120.500 0.233 0.000 2.604 590 R HA 0.683 4.996 4.340 -0.045 0.000 0.281 590 R C -0.488 176.015 176.300 0.337 0.000 1.020 590 R CA -0.449 55.796 56.100 0.241 0.000 0.899 590 R CB 1.749 32.179 30.300 0.216 0.000 1.205 590 R HN 1.145 nan 8.270 nan 0.000 0.450 591 G N 4.827 113.811 108.800 0.308 0.000 4.782 591 G HA2 0.320 4.253 3.960 -0.045 0.000 0.327 591 G HA3 0.320 4.253 3.960 -0.045 0.000 0.327 591 G C -2.486 172.653 174.900 0.399 0.000 1.466 591 G CA -1.183 44.160 45.100 0.406 0.000 1.017 591 G HN 0.458 nan 8.290 nan 0.000 0.543 592 P HA 0.122 nan 4.420 nan 0.000 0.269 592 P C -0.077 177.332 177.300 0.182 0.000 1.215 592 P CA -0.064 63.186 63.100 0.251 0.000 0.780 592 P CB 2.260 34.106 31.700 0.243 0.000 0.898 593 V N 3.822 123.768 119.914 0.053 0.000 2.398 593 V HA 0.433 4.526 4.120 -0.045 0.000 0.286 593 V C -0.064 175.927 176.094 -0.172 0.000 1.026 593 V CA -0.630 61.526 62.300 -0.240 0.000 0.868 593 V CB 1.359 32.998 31.823 -0.306 0.000 0.982 593 V HN 0.457 nan 8.190 nan 0.000 0.443 594 V N 5.170 124.950 119.914 -0.224 0.000 3.019 594 V HA 0.801 4.894 4.120 -0.045 0.000 0.317 594 V C -0.579 175.418 176.094 -0.163 0.000 1.094 594 V CA -1.034 61.194 62.300 -0.120 0.000 1.000 594 V CB 2.192 33.992 31.823 -0.039 0.000 1.060 594 V HN 0.925 nan 8.190 nan 0.000 0.443 595 R N 1.584 122.030 120.500 -0.091 0.000 2.686 595 R HA 0.809 5.122 4.340 -0.045 0.000 0.283 595 R C -1.759 174.508 176.300 -0.054 0.000 0.978 595 R CA -0.693 55.358 56.100 -0.082 0.000 0.897 595 R CB 2.162 32.429 30.300 -0.056 0.000 1.192 595 R HN 0.662 nan 8.270 nan 0.000 0.457 596 L N 1.944 123.131 121.223 -0.060 0.000 2.301 596 L HA 0.477 4.790 4.340 -0.045 0.000 0.264 596 L C -1.735 175.118 176.870 -0.029 0.000 1.016 596 L CA -1.997 52.815 54.840 -0.047 0.000 0.821 596 L CB 1.992 44.002 42.059 -0.082 0.000 1.346 596 L HN 0.356 nan 8.230 nan 0.000 0.429 597 P HA -0.105 nan 4.420 nan 0.000 0.215 597 P C -0.193 177.101 177.300 -0.010 0.000 1.157 597 P CA 1.421 64.516 63.100 -0.008 0.000 0.874 597 P CB 0.227 31.926 31.700 -0.001 0.000 0.790 598 R N -2.546 117.945 120.500 -0.015 0.000 2.888 598 R HA 0.557 4.871 4.340 -0.045 0.000 0.266 598 R C 0.986 177.272 176.300 -0.024 0.000 1.020 598 R CA -0.382 55.710 56.100 -0.014 0.000 0.963 598 R CB 1.036 31.332 30.300 -0.007 0.000 1.197 598 R HN -0.110 nan 8.270 nan 0.000 0.481 599 A N 0.405 123.214 122.820 -0.018 0.000 2.015 599 A HA -0.111 4.182 4.320 -0.045 0.000 0.219 599 A C 1.883 179.454 177.584 -0.023 0.000 1.163 599 A CA 1.341 53.365 52.037 -0.021 0.000 0.646 599 A CB -0.578 18.416 19.000 -0.010 0.000 0.806 599 A HN 0.742 nan 8.150 nan 0.000 0.448 600 C N -0.157 119.134 119.300 -0.014 0.000 2.425 600 C HA -0.083 4.350 4.460 -0.045 0.000 0.277 600 C C 2.277 177.257 174.990 -0.017 0.000 1.280 600 C CA 0.970 59.982 59.018 -0.009 0.000 1.744 600 C CB -0.993 26.747 27.740 0.001 0.000 1.989 600 C HN 0.606 nan 8.230 nan 0.000 0.491 601 D N 1.223 121.606 120.400 -0.028 0.000 2.103 601 D HA -0.085 4.529 4.640 -0.045 0.000 0.199 601 D C 2.303 178.527 176.300 -0.128 0.000 0.978 601 D CA 1.865 55.834 54.000 -0.052 0.000 0.829 601 D CB -0.630 40.146 40.800 -0.039 0.000 0.981 601 D HN 0.602 nan 8.370 nan 0.000 0.464 602 S N 1.196 116.828 115.700 -0.115 0.000 2.399 602 S HA -0.063 4.380 4.470 -0.045 0.000 0.231 602 S C 2.199 176.728 174.600 -0.118 0.000 1.022 602 S CA 1.059 59.172 58.200 -0.144 0.000 0.983 602 S CB -0.307 62.829 63.200 -0.106 0.000 0.803 602 S HN 0.259 nan 8.310 nan 0.000 0.480 603 A N 1.819 124.596 122.820 -0.071 0.000 1.933 603 A HA -0.102 4.191 4.320 -0.045 0.000 0.218 603 A C 2.203 179.768 177.584 -0.032 0.000 1.175 603 A CA 1.528 53.541 52.037 -0.040 0.000 0.628 603 A CB -0.771 18.218 19.000 -0.018 0.000 0.814 603 A HN 0.641 nan 8.150 nan 0.000 0.444 604 E N -0.160 120.016 120.200 -0.040 0.000 2.110 604 E HA -0.133 4.190 4.350 -0.045 0.000 0.193 604 E C 1.880 178.460 176.600 -0.034 0.000 0.988 604 E CA 1.458 57.862 56.400 0.008 0.000 0.804 604 E CB -0.081 29.645 29.700 0.043 0.000 0.745 604 E HN 0.369 nan 8.360 nan 0.000 0.458 605 V N 1.399 121.137 119.914 -0.293 0.000 2.358 605 V HA -0.232 3.861 4.120 -0.045 0.000 0.246 605 V C 2.487 178.559 176.094 -0.037 0.000 1.047 605 V CA 1.974 64.009 62.300 -0.442 0.000 1.035 605 V CB -0.504 30.905 31.823 -0.690 0.000 0.658 605 V HN 0.251 nan 8.190 nan 0.000 0.452 606 K N 0.610 120.984 120.400 -0.044 0.000 2.032 606 K HA -0.208 4.085 4.320 -0.045 0.000 0.209 606 K C 2.217 178.841 176.600 0.041 0.000 1.048 606 K CA 1.738 58.023 56.287 -0.002 0.000 0.927 606 K CB -0.397 32.086 32.500 -0.028 0.000 0.712 606 K HN 0.401 nan 8.250 nan 0.000 0.441 607 A N 0.455 123.310 122.820 0.060 0.000 1.908 607 A HA -0.208 4.085 4.320 -0.045 0.000 0.218 607 A C 1.945 179.611 177.584 0.136 0.000 1.181 607 A CA 1.585 53.669 52.037 0.078 0.000 0.627 607 A CB -1.120 17.932 19.000 0.086 0.000 0.818 607 A HN 0.752 nan 8.150 nan 0.000 0.445 608 W N 0.424 121.748 121.300 0.039 0.000 2.381 608 W HA -0.090 4.543 4.660 -0.044 0.000 0.301 608 W C 1.639 178.184 176.519 0.045 0.000 1.205 608 W CA 1.702 59.097 57.345 0.083 0.000 1.285 608 W CB -0.237 29.362 29.460 0.231 0.000 1.133 608 W HN 0.245 nan 8.180 nan 0.000 0.521 609 L N 0.353 121.676 121.223 0.166 0.000 2.275 609 L HA -0.137 4.176 4.340 -0.045 0.000 0.215 609 L C 1.891 178.707 176.870 -0.090 0.000 1.119 609 L CA 1.353 56.190 54.840 -0.006 0.000 0.790 609 L CB -0.552 41.572 42.059 0.107 0.000 0.919 609 L HN 0.002 nan 8.230 nan 0.000 0.443 610 E N -0.848 119.302 120.200 -0.083 0.000 2.474 610 E HA -0.010 4.313 4.350 -0.045 0.000 0.194 610 E C 0.691 177.213 176.600 -0.130 0.000 1.041 610 E CA 0.116 56.452 56.400 -0.108 0.000 0.874 610 E CB 0.220 29.869 29.700 -0.084 0.000 0.914 610 E HN 0.445 nan 8.360 nan 0.000 0.498 611 T N -1.094 113.357 114.554 -0.172 0.000 2.913 611 T HA 0.064 4.387 4.350 -0.045 0.000 0.297 611 T C 1.444 176.041 174.700 -0.172 0.000 1.029 611 T CA -0.171 61.824 62.100 -0.175 0.000 1.104 611 T CB 1.682 70.421 68.868 -0.214 0.000 0.964 611 T HN -0.010 nan 8.240 nan 0.000 0.532 612 S N 1.110 116.743 115.700 -0.112 0.000 2.423 612 S HA -0.120 4.323 4.470 -0.045 0.000 0.231 612 S C 1.537 176.100 174.600 -0.062 0.000 1.014 612 S CA 0.361 58.529 58.200 -0.053 0.000 0.965 612 S CB -0.398 62.779 63.200 -0.038 0.000 0.785 612 S HN 0.793 nan 8.310 nan 0.000 0.495 613 E N 1.887 122.006 120.200 -0.135 0.000 2.072 613 E HA 0.011 4.335 4.350 -0.045 0.000 0.190 613 E C 2.297 178.697 176.600 -0.333 0.000 0.982 613 E CA 1.129 57.438 56.400 -0.152 0.000 0.803 613 E CB -1.079 28.563 29.700 -0.096 0.000 0.755 613 E HN 0.628 nan 8.360 nan 0.000 0.453 614 G N 1.207 109.609 108.800 -0.665 0.000 2.414 614 G HA2 -0.271 3.662 3.960 -0.045 0.000 0.215 614 G HA3 -0.271 3.662 3.960 -0.045 0.000 0.215 614 G C 1.465 175.920 174.900 -0.742 0.000 1.188 614 G CA 0.599 44.866 45.100 -1.389 0.000 0.783 614 G HN 0.247 nan 8.290 nan 0.000 0.537 615 F N 2.617 122.266 119.950 -0.502 0.000 2.154 615 F HA -0.069 4.432 4.527 -0.043 0.000 0.301 615 F C 2.758 178.461 175.800 -0.162 0.000 1.087 615 F CA 1.437 59.279 58.000 -0.264 0.000 1.274 615 F CB -0.252 38.629 39.000 -0.198 0.000 1.009 615 F HN 0.231 nan 8.300 nan 0.000 0.485 616 A N 0.144 122.867 122.820 -0.162 0.000 1.902 616 A HA -0.151 4.142 4.320 -0.045 0.000 0.217 616 A C 2.325 179.813 177.584 -0.160 0.000 1.181 616 A CA 2.448 54.393 52.037 -0.152 0.000 0.623 616 A CB -1.632 17.348 19.000 -0.033 0.000 0.818 616 A HN 0.484 nan 8.150 nan 0.000 0.443 617 V N -2.054 117.785 119.914 -0.125 0.000 2.427 617 V HA -0.148 3.945 4.120 -0.045 0.000 0.248 617 V C 2.105 178.209 176.094 0.017 0.000 1.051 617 V CA 1.560 63.859 62.300 -0.002 0.000 1.048 617 V CB -0.890 30.999 31.823 0.111 0.000 0.666 617 V HN 0.396 nan 8.190 nan 0.000 0.456 618 I N 0.789 121.326 120.570 -0.056 0.000 2.394 618 I HA -0.120 4.023 4.170 -0.045 0.000 0.251 618 I C 2.523 178.615 176.117 -0.041 0.000 1.136 618 I CA 1.977 63.296 61.300 0.032 0.000 1.425 618 I CB -1.136 36.899 38.000 0.059 0.000 1.079 618 I HN 0.475 nan 8.210 nan 0.000 0.425 619 K N 1.228 121.451 120.400 -0.295 0.000 2.062 619 K HA -0.196 4.097 4.320 -0.045 0.000 0.205 619 K C 2.098 178.679 176.600 -0.031 0.000 1.051 619 K CA 1.273 57.392 56.287 -0.280 0.000 0.941 619 K CB -0.020 32.153 32.500 -0.545 0.000 0.719 619 K HN 0.201 nan 8.250 nan 0.000 0.440 620 E N -0.129 120.056 120.200 -0.026 0.000 2.085 620 E HA -0.220 4.103 4.350 -0.045 0.000 0.194 620 E C 1.726 178.364 176.600 0.063 0.000 0.994 620 E CA 1.153 57.570 56.400 0.028 0.000 0.801 620 E CB -0.102 29.617 29.700 0.031 0.000 0.743 620 E HN 0.455 nan 8.360 nan 0.000 0.453 621 A N 0.511 123.384 122.820 0.088 0.000 1.873 621 A HA -0.151 4.143 4.320 -0.045 0.000 0.215 621 A C 1.986 179.625 177.584 0.092 0.000 1.186 621 A CA 1.107 53.200 52.037 0.094 0.000 0.616 621 A CB -0.914 18.162 19.000 0.127 0.000 0.823 621 A HN 0.460 nan 8.150 nan 0.000 0.442 622 F N 1.225 121.175 119.950 -0.000 0.000 2.095 622 F HA -0.229 4.271 4.527 -0.044 0.000 0.298 622 F C 1.558 177.356 175.800 -0.004 0.000 1.104 622 F CA 2.300 60.296 58.000 -0.008 0.000 1.232 622 F CB -0.111 38.907 39.000 0.030 0.000 0.987 622 F HN 0.250 nan 8.300 nan 0.000 0.475 623 D N -0.749 119.790 120.400 0.231 0.000 2.312 623 D HA -0.098 4.515 4.640 -0.045 0.000 0.211 623 D C 2.396 178.713 176.300 0.029 0.000 0.964 623 D CA 1.168 55.257 54.000 0.149 0.000 0.877 623 D CB -0.387 40.495 40.800 0.136 0.000 0.924 623 D HN 0.360 nan 8.370 nan 0.000 0.515 624 S N -0.503 115.198 115.700 0.001 0.000 2.481 624 S HA -0.118 4.325 4.470 -0.045 0.000 0.231 624 S C 1.908 176.470 174.600 -0.062 0.000 0.996 624 S CA 1.275 59.460 58.200 -0.024 0.000 0.942 624 S CB -0.643 62.550 63.200 -0.011 0.000 0.768 624 S HN 0.303 nan 8.310 nan 0.000 0.520 625 T N -1.533 112.954 114.554 -0.111 0.000 3.085 625 T HA 0.285 4.608 4.350 -0.045 0.000 0.263 625 T C 0.642 175.271 174.700 -0.118 0.000 1.127 625 T CA 0.462 62.480 62.100 -0.137 0.000 1.103 625 T CB -0.242 68.490 68.868 -0.226 0.000 0.921 625 T HN 0.474 nan 8.240 nan 0.000 0.510 626 S N -0.560 115.077 115.700 -0.106 0.000 2.597 626 S HA 0.391 4.834 4.470 -0.045 0.000 0.274 626 S C 0.227 174.754 174.600 -0.121 0.000 1.132 626 S CA -0.884 57.255 58.200 -0.101 0.000 0.835 626 S CB 1.152 64.311 63.200 -0.069 0.000 1.092 626 S HN 0.269 nan 8.310 nan 0.000 0.457 627 R N 1.296 121.649 120.500 -0.244 0.000 2.066 627 R HA 0.143 4.457 4.340 -0.045 0.000 0.232 627 R C 1.319 177.428 176.300 -0.319 0.000 1.131 627 R CA 1.969 57.841 56.100 -0.381 0.000 0.955 627 R CB -0.601 29.282 30.300 -0.695 0.000 0.851 627 R HN 0.596 nan 8.270 nan 0.000 0.432 628 F N 1.366 121.334 119.950 0.030 0.000 2.811 628 F HA 0.293 4.793 4.527 -0.044 0.000 0.301 628 F C 0.901 176.755 175.800 0.090 0.000 1.151 628 F CA -0.368 57.662 58.000 0.050 0.000 1.412 628 F CB 0.099 39.124 39.000 0.043 0.000 1.113 628 F HN 0.011 nan 8.300 nan 0.000 0.579 629 A N 1.745 124.690 122.820 0.208 0.000 2.541 629 A HA 0.297 4.590 4.320 -0.045 0.000 0.293 629 A C 0.207 177.974 177.584 0.305 0.000 1.307 629 A CA -0.064 52.138 52.037 0.275 0.000 0.978 629 A CB -0.292 18.764 19.000 0.092 0.000 1.111 629 A HN 0.099 nan 8.150 nan 0.000 0.535 630 R N 2.591 123.273 120.500 0.303 0.000 2.412 630 R HA 0.262 4.575 4.340 -0.045 0.000 0.304 630 R C -1.157 175.227 176.300 0.139 0.000 1.066 630 R CA -0.841 55.381 56.100 0.203 0.000 0.923 630 R CB 0.913 31.306 30.300 0.155 0.000 1.156 630 R HN 0.661 nan 8.270 nan 0.000 0.513 631 L N 2.955 124.217 121.223 0.064 0.000 2.410 631 L HA 0.145 4.458 4.340 -0.045 0.000 0.273 631 L C 0.257 177.180 176.870 0.088 0.000 1.152 631 L CA 0.678 55.443 54.840 -0.125 0.000 0.855 631 L CB 0.608 42.477 42.059 -0.316 0.000 1.129 631 L HN 0.479 nan 8.230 nan 0.000 0.463 632 Q N 3.479 123.329 119.800 0.084 0.000 2.207 632 Q HA 0.365 4.678 4.340 -0.045 0.000 0.237 632 Q C -0.584 175.509 176.000 0.154 0.000 0.998 632 Q CA -1.060 54.818 55.803 0.126 0.000 0.951 632 Q CB 0.657 29.419 28.738 0.041 0.000 1.213 632 Q HN 0.565 nan 8.270 nan 0.000 0.499 633 K N 0.554 120.922 120.400 -0.052 0.000 2.569 633 K HA -0.056 4.238 4.320 -0.045 0.000 0.280 633 K C -0.822 175.740 176.600 -0.063 0.000 0.984 633 K CA 0.359 56.506 56.287 -0.233 0.000 1.064 633 K CB -0.045 32.321 32.500 -0.223 0.000 0.866 633 K HN 0.376 nan 8.250 nan 0.000 0.492 634 L N 2.594 123.779 121.223 -0.062 0.000 2.395 634 L HA 0.183 4.496 4.340 -0.045 0.000 0.269 634 L C 0.597 177.447 176.870 -0.033 0.000 1.133 634 L CA -0.543 54.267 54.840 -0.049 0.000 0.812 634 L CB 0.728 42.749 42.059 -0.063 0.000 1.125 634 L HN 0.661 nan 8.230 nan 0.000 0.452 635 H N 1.552 120.589 119.070 -0.054 0.000 2.489 635 H HA 0.469 4.998 4.556 -0.046 0.000 0.343 635 H C -1.109 174.302 175.328 0.138 0.000 1.086 635 H CA -0.375 55.688 56.048 0.024 0.000 1.198 635 H CB 1.847 31.619 29.762 0.017 0.000 1.490 635 H HN 0.721 nan 8.280 nan 0.000 0.504 636 T N 1.280 115.851 114.554 0.027 0.000 2.906 636 T HA 0.636 4.959 4.350 -0.045 0.000 0.295 636 T C -0.693 174.073 174.700 0.110 0.000 1.061 636 T CA -0.949 61.226 62.100 0.126 0.000 1.000 636 T CB 1.855 70.719 68.868 -0.007 0.000 1.103 636 T HN 0.389 nan 8.240 nan 0.000 0.486 637 S N 0.937 116.640 115.700 0.005 0.000 2.547 637 S HA 0.615 5.058 4.470 -0.045 0.000 0.281 637 S C -0.738 173.867 174.600 0.009 0.000 1.118 637 S CA -0.727 57.464 58.200 -0.014 0.000 0.947 637 S CB 1.035 64.184 63.200 -0.086 0.000 1.053 637 S HN 0.743 nan 8.310 nan 0.000 0.482 638 I N 2.206 122.791 120.570 0.025 0.000 2.488 638 I HA 0.632 4.775 4.170 -0.045 0.000 0.299 638 I C 0.121 176.281 176.117 0.072 0.000 0.984 638 I CA -0.320 61.002 61.300 0.038 0.000 1.250 638 I CB 1.470 39.471 38.000 0.002 0.000 1.389 638 I HN 0.746 nan 8.210 nan 0.000 0.488 639 A N 4.852 127.735 122.820 0.107 0.000 2.943 639 A HA 0.659 4.952 4.320 -0.045 0.000 0.327 639 A C 0.333 177.953 177.584 0.060 0.000 1.141 639 A CA 0.129 52.225 52.037 0.098 0.000 0.773 639 A CB 0.083 19.187 19.000 0.174 0.000 1.143 639 A HN 1.087 nan 8.150 nan 0.000 0.463 640 G N 2.679 111.496 108.800 0.028 0.000 2.543 640 G HA2 -0.372 3.561 3.960 -0.045 0.000 0.286 640 G HA3 -0.372 3.561 3.960 -0.045 0.000 0.286 640 G C 1.109 176.005 174.900 -0.006 0.000 1.153 640 G CA 0.784 45.891 45.100 0.012 0.000 0.968 640 G HN 1.534 nan 8.290 nan 0.000 0.544 641 R N 1.538 122.030 120.500 -0.014 0.000 2.310 641 R HA 0.190 4.503 4.340 -0.045 0.000 0.202 641 R C 0.659 176.920 176.300 -0.064 0.000 0.933 641 R CA 0.657 56.735 56.100 -0.035 0.000 1.054 641 R CB -0.417 29.866 30.300 -0.027 0.000 0.985 641 R HN 0.570 nan 8.270 nan 0.000 0.489 642 N N 1.149 119.811 118.700 -0.063 0.000 2.525 642 N HA 0.197 4.910 4.740 -0.045 0.000 0.271 642 N C -1.333 174.067 175.510 -0.184 0.000 1.194 642 N CA -0.448 52.505 53.050 -0.160 0.000 0.964 642 N CB 1.114 39.517 38.487 -0.140 0.000 1.126 642 N HN 0.004 nan 8.380 nan 0.000 0.452 643 L N 2.858 123.889 121.223 -0.319 0.000 2.441 643 L HA 0.394 4.707 4.340 -0.045 0.000 0.270 643 L C -1.782 174.847 176.870 -0.401 0.000 0.973 643 L CA -0.584 54.111 54.840 -0.242 0.000 0.842 643 L CB 0.781 42.749 42.059 -0.152 0.000 1.239 643 L HN 0.420 nan 8.230 nan 0.000 0.406 644 Y N 5.640 125.812 120.300 -0.213 0.000 2.320 644 Y HA 0.645 5.168 4.550 -0.044 0.000 0.334 644 Y C -0.057 175.749 175.900 -0.156 0.000 1.055 644 Y CA -0.428 57.500 58.100 -0.286 0.000 1.143 644 Y CB 1.284 39.271 38.460 -0.788 0.000 1.193 644 Y HN 0.396 nan 8.280 nan 0.000 0.477 645 I N 3.959 124.645 120.570 0.194 0.000 2.447 645 I HA 0.405 4.548 4.170 -0.045 0.000 0.287 645 I C -0.390 175.890 176.117 0.272 0.000 1.023 645 I CA -0.828 60.567 61.300 0.159 0.000 1.083 645 I CB 1.816 39.834 38.000 0.029 0.000 1.245 645 I HN 0.463 nan 8.210 nan 0.000 0.434 646 R N 6.040 126.682 120.500 0.236 0.000 2.215 646 R HA 0.478 4.791 4.340 -0.045 0.000 0.337 646 R C -1.403 174.886 176.300 -0.019 0.000 1.010 646 R CA -0.498 55.718 56.100 0.195 0.000 0.871 646 R CB 0.553 30.923 30.300 0.117 0.000 1.134 646 R HN 0.355 nan 8.270 nan 0.000 0.477 647 F N 2.314 122.335 119.950 0.119 0.000 2.394 647 F HA 0.273 4.773 4.527 -0.044 0.000 0.340 647 F C 0.540 176.333 175.800 -0.012 0.000 1.105 647 F CA -0.096 57.911 58.000 0.013 0.000 1.124 647 F CB 1.497 40.525 39.000 0.045 0.000 1.145 647 F HN 0.356 nan 8.300 nan 0.000 0.505 648 Q N 2.373 122.209 119.800 0.059 0.000 2.304 648 Q HA 0.600 4.913 4.340 -0.045 0.000 0.270 648 Q C -1.318 174.679 176.000 -0.004 0.000 1.035 648 Q CA -0.493 55.337 55.803 0.046 0.000 0.781 648 Q CB 2.054 30.808 28.738 0.027 0.000 1.261 648 Q HN 0.723 nan 8.270 nan 0.000 0.444 649 S N 2.639 118.384 115.700 0.075 0.000 2.550 649 S HA 0.585 5.028 4.470 -0.045 0.000 0.270 649 S C -1.136 173.544 174.600 0.134 0.000 1.145 649 S CA -0.704 57.566 58.200 0.116 0.000 0.852 649 S CB 1.365 64.720 63.200 0.258 0.000 1.119 649 S HN 0.721 nan 8.310 nan 0.000 0.465 650 R N 0.813 121.387 120.500 0.122 0.000 2.738 650 R HA 0.479 4.792 4.340 -0.045 0.000 0.275 650 R C 0.267 176.642 176.300 0.125 0.000 1.121 650 R CA 0.383 56.537 56.100 0.090 0.000 1.207 650 R CB 0.545 30.885 30.300 0.067 0.000 1.141 650 R HN 0.761 nan 8.270 nan 0.000 0.571 651 S N -1.102 114.619 115.700 0.036 0.000 3.022 651 S HA 0.258 4.701 4.470 -0.045 0.000 0.247 651 S C 0.612 175.032 174.600 -0.300 0.000 0.845 651 S CA -0.281 57.932 58.200 0.021 0.000 1.104 651 S CB 0.542 63.764 63.200 0.036 0.000 1.228 651 S HN 1.095 nan 8.310 nan 0.000 0.532 652 G N 2.969 111.387 108.800 -0.637 0.000 2.574 652 G HA2 -0.318 3.615 3.960 -0.045 0.000 0.286 652 G HA3 -0.318 3.615 3.960 -0.045 0.000 0.286 652 G C 0.081 174.664 174.900 -0.527 0.000 1.212 652 G CA 0.761 45.149 45.100 -1.187 0.000 0.979 652 G HN 0.453 nan 8.290 nan 0.000 0.557 653 D N 1.832 121.962 120.400 -0.450 0.000 2.349 653 D HA 0.408 5.021 4.640 -0.045 0.000 0.214 653 D C 1.395 177.596 176.300 -0.165 0.000 1.063 653 D CA 0.826 54.689 54.000 -0.229 0.000 0.847 653 D CB 0.175 40.875 40.800 -0.166 0.000 0.933 653 D HN 0.760 nan 8.370 nan 0.000 0.513 654 A N 1.093 123.810 122.820 -0.170 0.000 2.351 654 A HA 0.160 4.453 4.320 -0.045 0.000 0.257 654 A C 1.419 178.960 177.584 -0.072 0.000 1.087 654 A CA -0.369 51.613 52.037 -0.092 0.000 0.798 654 A CB 0.896 19.867 19.000 -0.048 0.000 1.033 654 A HN 0.010 nan 8.150 nan 0.000 0.488 655 M N 1.492 121.059 119.600 -0.055 0.000 2.106 655 M HA -0.127 4.327 4.480 -0.045 0.000 0.259 655 M C 1.367 177.665 176.300 -0.004 0.000 1.068 655 M CA 2.780 58.059 55.300 -0.037 0.000 1.100 655 M CB -0.659 31.919 32.600 -0.037 0.000 1.351 655 M HN 1.647 nan 8.290 nan 0.000 0.404 656 G N -0.625 108.180 108.800 0.009 0.000 2.184 656 G HA2 -0.254 3.679 3.960 -0.045 0.000 0.206 656 G HA3 -0.254 3.679 3.960 -0.045 0.000 0.206 656 G C 0.828 175.761 174.900 0.056 0.000 0.995 656 G CA 0.598 45.722 45.100 0.039 0.000 0.651 656 G HN 0.453 nan 8.290 nan 0.000 0.511 657 M N 0.702 120.328 119.600 0.044 0.000 2.082 657 M HA -0.118 4.335 4.480 -0.045 0.000 0.258 657 M C 2.314 178.639 176.300 0.042 0.000 1.071 657 M CA 2.461 57.790 55.300 0.050 0.000 1.103 657 M CB -0.568 32.056 32.600 0.040 0.000 1.307 657 M HN 0.345 nan 8.290 nan 0.000 0.409 658 N N 0.103 118.820 118.700 0.027 0.000 2.244 658 N HA -0.164 4.549 4.740 -0.045 0.000 0.183 658 N C 1.788 177.296 175.510 -0.003 0.000 1.016 658 N CA 1.414 54.471 53.050 0.012 0.000 0.866 658 N CB -0.404 38.089 38.487 0.010 0.000 0.980 658 N HN 0.515 nan 8.380 nan 0.000 0.430 659 M N 0.444 120.052 119.600 0.013 0.000 2.099 659 M HA -0.074 4.379 4.480 -0.045 0.000 0.262 659 M C 1.600 177.872 176.300 -0.046 0.000 1.067 659 M CA 1.264 56.561 55.300 -0.005 0.000 1.124 659 M CB -0.030 32.605 32.600 0.058 0.000 1.353 659 M HN -0.060 nan 8.290 nan 0.000 0.410 660 I N 0.515 121.113 120.570 0.047 0.000 2.546 660 I HA -0.220 3.923 4.170 -0.045 0.000 0.255 660 I C 2.669 178.812 176.117 0.043 0.000 1.163 660 I CA 1.321 62.707 61.300 0.143 0.000 1.457 660 I CB -0.306 37.845 38.000 0.253 0.000 1.092 660 I HN 0.422 nan 8.210 nan 0.000 0.434 661 S N 0.250 115.952 115.700 0.003 0.000 2.368 661 S HA -0.233 4.210 4.470 -0.045 0.000 0.224 661 S C 2.155 176.692 174.600 -0.105 0.000 1.029 661 S CA 1.108 59.292 58.200 -0.026 0.000 0.988 661 S CB -0.402 62.797 63.200 -0.002 0.000 0.838 661 S HN 0.402 nan 8.310 nan 0.000 0.462 662 K N 1.147 121.467 120.400 -0.133 0.000 2.057 662 K HA 0.003 4.296 4.320 -0.045 0.000 0.206 662 K C 2.280 178.702 176.600 -0.297 0.000 1.050 662 K CA 1.217 57.402 56.287 -0.170 0.000 0.935 662 K CB -0.886 31.530 32.500 -0.139 0.000 0.715 662 K HN 0.505 nan 8.250 nan 0.000 0.439 663 G N -0.280 108.205 108.800 -0.525 0.000 2.408 663 G HA2 -0.199 3.734 3.960 -0.045 0.000 0.217 663 G HA3 -0.199 3.734 3.960 -0.045 0.000 0.217 663 G C 1.380 175.884 174.900 -0.659 0.000 1.150 663 G CA 1.226 45.701 45.100 -1.043 0.000 0.776 663 G HN 0.302 nan 8.290 nan 0.000 0.542 664 T N 0.651 114.973 114.554 -0.388 0.000 2.867 664 T HA -0.037 4.286 4.350 -0.045 0.000 0.268 664 T C 2.155 176.678 174.700 -0.294 0.000 1.057 664 T CA 1.387 63.220 62.100 -0.446 0.000 1.136 664 T CB -0.081 68.582 68.868 -0.342 0.000 0.874 664 T HN 0.451 nan 8.240 nan 0.000 0.466 665 E N 0.668 120.754 120.200 -0.189 0.000 2.047 665 E HA -0.107 4.216 4.350 -0.045 0.000 0.191 665 E C 2.239 178.793 176.600 -0.076 0.000 0.987 665 E CA 0.967 57.302 56.400 -0.107 0.000 0.799 665 E CB -0.041 29.606 29.700 -0.087 0.000 0.752 665 E HN 0.300 nan 8.360 nan 0.000 0.449 666 K N 0.620 120.962 120.400 -0.096 0.000 2.155 666 K HA -0.042 4.251 4.320 -0.045 0.000 0.203 666 K C 1.892 178.505 176.600 0.021 0.000 1.052 666 K CA 0.982 57.244 56.287 -0.041 0.000 0.948 666 K CB 0.003 32.465 32.500 -0.064 0.000 0.728 666 K HN 0.075 nan 8.250 nan 0.000 0.448 667 A N 0.748 123.577 122.820 0.015 0.000 1.898 667 A HA -0.084 4.209 4.320 -0.045 0.000 0.216 667 A C 2.036 179.734 177.584 0.189 0.000 1.181 667 A CA 1.203 53.326 52.037 0.142 0.000 0.620 667 A CB -0.561 18.561 19.000 0.203 0.000 0.819 667 A HN 0.307 nan 8.150 nan 0.000 0.442 668 L N -0.271 121.019 121.223 0.111 0.000 2.141 668 L HA -0.126 4.187 4.340 -0.045 0.000 0.209 668 L C 2.943 179.915 176.870 0.171 0.000 1.094 668 L CA 1.385 56.327 54.840 0.169 0.000 0.763 668 L CB -0.302 41.819 42.059 0.103 0.000 0.908 668 L HN 0.571 nan 8.230 nan 0.000 0.437 669 S N 0.112 115.879 115.700 0.112 0.000 2.383 669 S HA -0.217 4.226 4.470 -0.045 0.000 0.227 669 S C 2.072 176.779 174.600 0.178 0.000 1.026 669 S CA 1.399 59.665 58.200 0.110 0.000 0.981 669 S CB -0.011 63.215 63.200 0.043 0.000 0.818 669 S HN 0.213 nan 8.310 nan 0.000 0.472 670 K N 0.913 121.426 120.400 0.188 0.000 2.103 670 K HA 0.115 4.408 4.320 -0.045 0.000 0.204 670 K C 1.946 178.744 176.600 0.329 0.000 1.052 670 K CA 1.173 57.605 56.287 0.243 0.000 0.945 670 K CB -0.853 31.792 32.500 0.241 0.000 0.722 670 K HN 0.410 nan 8.250 nan 0.000 0.443 671 L N 0.626 122.038 121.223 0.315 0.000 2.141 671 L HA -0.106 4.207 4.340 -0.045 0.000 0.209 671 L C 2.233 179.276 176.870 0.288 0.000 1.094 671 L CA 1.852 56.879 54.840 0.313 0.000 0.763 671 L CB -0.723 41.534 42.059 0.331 0.000 0.908 671 L HN 0.459 nan 8.230 nan 0.000 0.437 672 H N -0.231 118.942 119.070 0.171 0.000 2.423 672 H HA -0.130 4.399 4.556 -0.045 0.000 0.297 672 H C 1.802 177.167 175.328 0.061 0.000 1.075 672 H CA 1.761 57.880 56.048 0.119 0.000 1.342 672 H CB 0.399 30.208 29.762 0.078 0.000 1.395 672 H HN 0.550 nan 8.280 nan 0.000 0.530 673 E N -0.332 119.918 120.200 0.084 0.000 2.077 673 E HA -0.188 4.135 4.350 -0.045 0.000 0.193 673 E C 1.891 178.327 176.600 -0.273 0.000 0.989 673 E CA 1.142 57.496 56.400 -0.077 0.000 0.800 673 E CB -0.131 29.538 29.700 -0.052 0.000 0.746 673 E HN 0.524 nan 8.360 nan 0.000 0.452 674 Y N -0.869 119.218 120.300 -0.354 0.000 2.373 674 Y HA -0.057 4.466 4.550 -0.044 0.000 0.293 674 Y C 0.475 175.707 175.900 -1.113 0.000 1.129 674 Y CA 0.733 58.366 58.100 -0.777 0.000 1.226 674 Y CB 0.310 38.084 38.460 -1.144 0.000 1.000 674 Y HN -0.081 nan 8.280 nan 0.000 0.549 675 F N 0.360 120.184 119.950 -0.210 0.000 2.809 675 F HA 0.325 4.825 4.527 -0.045 0.000 0.369 675 F C -1.956 173.621 175.800 -0.372 0.000 1.225 675 F CA -2.282 55.575 58.000 -0.237 0.000 1.201 675 F CB 1.215 40.101 39.000 -0.189 0.000 1.527 675 F HN -0.196 nan 8.300 nan 0.000 0.565 676 P HA -0.120 nan 4.420 nan 0.000 0.223 676 P C 0.576 177.698 177.300 -0.298 0.000 1.151 676 P CA 1.246 64.026 63.100 -0.534 0.000 0.787 676 P CB 0.335 31.876 31.700 -0.266 0.000 0.788 677 E N -0.842 119.295 120.200 -0.104 0.000 2.463 677 E HA 0.094 4.417 4.350 -0.045 0.000 0.191 677 E C 0.814 177.433 176.600 0.031 0.000 1.083 677 E CA -0.261 56.135 56.400 -0.007 0.000 0.872 677 E CB -0.357 29.347 29.700 0.006 0.000 0.966 677 E HN 0.265 nan 8.360 nan 0.000 0.491 678 M N 2.019 121.639 119.600 0.034 0.000 2.146 678 M HA 0.039 4.493 4.480 -0.045 0.000 0.352 678 M C -0.289 176.127 176.300 0.194 0.000 1.343 678 M CA -0.034 55.327 55.300 0.101 0.000 1.115 678 M CB 0.715 33.389 32.600 0.123 0.000 1.657 678 M HN -0.088 nan 8.290 nan 0.000 0.471 679 Q N 4.864 124.723 119.800 0.098 0.000 2.243 679 Q HA 0.382 4.695 4.340 -0.045 0.000 0.252 679 Q C -1.406 174.625 176.000 0.052 0.000 0.909 679 Q CA -0.426 55.421 55.803 0.073 0.000 0.922 679 Q CB 0.996 29.753 28.738 0.032 0.000 1.215 679 Q HN 0.816 nan 8.270 nan 0.000 0.427 680 I N 5.648 126.240 120.570 0.036 0.000 2.310 680 I HA 0.008 4.151 4.170 -0.045 0.000 0.287 680 I C 0.757 176.878 176.117 0.007 0.000 1.073 680 I CA -0.286 61.028 61.300 0.023 0.000 1.216 680 I CB 0.919 38.929 38.000 0.017 0.000 1.415 680 I HN 0.727 nan 8.210 nan 0.000 0.480 681 L N 6.399 127.621 121.223 -0.003 0.000 2.027 681 L HA 0.217 4.530 4.340 -0.045 0.000 0.206 681 L C 0.850 177.728 176.870 0.013 0.000 1.074 681 L CA 1.360 56.199 54.840 -0.002 0.000 0.745 681 L CB -0.104 41.944 42.059 -0.018 0.000 0.898 681 L HN 0.636 nan 8.230 nan 0.000 0.433 682 A N -2.551 120.282 122.820 0.022 0.000 2.540 682 A HA 0.445 4.738 4.320 -0.045 0.000 0.297 682 A C 0.206 177.827 177.584 0.061 0.000 1.056 682 A CA 0.118 52.180 52.037 0.042 0.000 0.700 682 A CB 0.612 19.646 19.000 0.057 0.000 1.280 682 A HN -0.102 nan 8.150 nan 0.000 0.398 683 V N 1.383 121.332 119.914 0.058 0.000 2.809 683 V HA 0.084 4.177 4.120 -0.045 0.000 0.256 683 V C 0.967 177.125 176.094 0.106 0.000 1.080 683 V CA 2.435 64.775 62.300 0.068 0.000 1.102 683 V CB 0.247 32.091 31.823 0.035 0.000 0.705 683 V HN 1.113 nan 8.190 nan 0.000 0.475 684 S N -0.205 115.559 115.700 0.108 0.000 2.594 684 S HA 0.591 5.034 4.470 -0.045 0.000 0.322 684 S C 0.556 175.249 174.600 0.157 0.000 1.085 684 S CA -0.020 58.265 58.200 0.141 0.000 1.116 684 S CB 1.062 64.331 63.200 0.115 0.000 0.979 684 S HN 0.482 nan 8.310 nan 0.000 0.465 685 G N 3.243 112.176 108.800 0.222 0.000 3.591 685 G HA2 0.193 4.126 3.960 -0.045 0.000 0.282 685 G HA3 0.193 4.126 3.960 -0.045 0.000 0.282 685 G C 0.460 175.545 174.900 0.308 0.000 1.238 685 G CA -0.597 44.673 45.100 0.282 0.000 0.993 685 G HN 0.818 nan 8.290 nan 0.000 0.542 686 N N -1.499 117.333 118.700 0.221 0.000 2.753 686 N HA -0.237 4.476 4.740 -0.045 0.000 0.251 686 N C 0.366 175.998 175.510 0.203 0.000 1.097 686 N CA 0.790 53.941 53.050 0.167 0.000 0.786 686 N CB -1.506 37.050 38.487 0.115 0.000 1.137 686 N HN 0.527 nan 8.380 nan 0.000 0.566 687 Y N -0.207 120.159 120.300 0.109 0.000 2.461 687 Y HA 0.218 4.742 4.550 -0.044 0.000 0.277 687 Y C 1.688 177.638 175.900 0.085 0.000 1.182 687 Y CA -0.118 58.029 58.100 0.078 0.000 1.276 687 Y CB -0.080 38.480 38.460 0.168 0.000 1.087 687 Y HN 0.364 nan 8.280 nan 0.000 0.519 688 C N -1.022 118.339 119.300 0.103 0.000 2.473 688 C HA -0.032 4.402 4.460 -0.045 0.000 0.279 688 C C 1.213 176.178 174.990 -0.041 0.000 1.250 688 C CA 0.887 59.935 59.018 0.051 0.000 1.713 688 C CB -1.185 26.613 27.740 0.096 0.000 2.066 688 C HN 0.313 nan 8.230 nan 0.000 0.474 689 T N 0.953 115.488 114.554 -0.033 0.000 2.867 689 T HA 0.400 4.723 4.350 -0.045 0.000 0.282 689 T C -0.999 173.720 174.700 0.032 0.000 1.000 689 T CA 0.143 62.252 62.100 0.015 0.000 1.042 689 T CB 1.361 70.231 68.868 0.003 0.000 0.973 689 T HN 0.331 nan 8.240 nan 0.000 0.465 690 D N 1.685 122.115 120.400 0.050 0.000 2.381 690 D HA 0.331 4.944 4.640 -0.045 0.000 0.235 690 D C 0.006 176.333 176.300 0.045 0.000 1.068 690 D CA -0.560 53.471 54.000 0.052 0.000 0.832 690 D CB 0.449 41.286 40.800 0.062 0.000 1.101 690 D HN 0.502 nan 8.370 nan 0.000 0.515 691 K N 0.887 121.312 120.400 0.041 0.000 3.274 691 K HA -0.232 4.061 4.320 -0.045 0.000 0.300 691 K C -0.630 175.984 176.600 0.023 0.000 1.230 691 K CA 0.849 57.157 56.287 0.034 0.000 0.884 691 K CB -0.879 31.644 32.500 0.038 0.000 1.242 691 K HN 0.330 nan 8.250 nan 0.000 0.467 692 K N 0.148 120.560 120.400 0.020 0.000 2.426 692 K HA 0.379 4.672 4.320 -0.045 0.000 0.251 692 K C -2.676 173.924 176.600 0.001 0.000 0.941 692 K CA -2.110 54.183 56.287 0.010 0.000 0.808 692 K CB 1.349 33.859 32.500 0.016 0.000 1.265 692 K HN -0.234 nan 8.250 nan 0.000 0.432 693 P HA 0.226 nan 4.420 nan 0.000 0.266 693 P C -1.342 175.947 177.300 -0.018 0.000 1.195 693 P CA -0.334 62.750 63.100 -0.027 0.000 0.768 693 P CB 0.876 32.546 31.700 -0.050 0.000 0.838 694 A N 1.867 124.680 122.820 -0.011 0.000 2.547 694 A HA 0.533 4.826 4.320 -0.045 0.000 0.298 694 A C 0.797 178.394 177.584 0.022 0.000 1.062 694 A CA -0.063 51.971 52.037 -0.004 0.000 0.748 694 A CB 0.790 19.785 19.000 -0.009 0.000 1.288 694 A HN 0.392 nan 8.150 nan 0.000 0.396 695 A N 1.886 124.721 122.820 0.026 0.000 2.024 695 A HA -0.058 4.235 4.320 -0.045 0.000 0.220 695 A C 1.754 179.391 177.584 0.088 0.000 1.164 695 A CA 1.840 53.929 52.037 0.087 0.000 0.643 695 A CB -0.534 18.508 19.000 0.069 0.000 0.806 695 A HN 1.315 nan 8.150 nan 0.000 0.451 696 I N -0.283 120.279 120.570 -0.013 0.000 2.286 696 I HA -0.252 3.891 4.170 -0.045 0.000 0.248 696 I C 1.773 177.838 176.117 -0.087 0.000 1.115 696 I CA 1.454 62.683 61.300 -0.117 0.000 1.392 696 I CB -0.158 37.669 38.000 -0.287 0.000 1.065 696 I HN 0.282 nan 8.210 nan 0.000 0.418 697 N N 0.415 119.105 118.700 -0.016 0.000 2.188 697 N HA -0.239 4.475 4.740 -0.045 0.000 0.184 697 N C 1.472 177.039 175.510 0.095 0.000 1.018 697 N CA 1.316 54.378 53.050 0.020 0.000 0.858 697 N CB -0.560 37.955 38.487 0.047 0.000 0.989 697 N HN 0.616 nan 8.380 nan 0.000 0.426 698 W N 1.323 122.593 121.300 -0.050 0.000 2.388 698 W HA -0.014 4.621 4.660 -0.041 0.000 0.294 698 W C 1.355 177.855 176.519 -0.033 0.000 1.212 698 W CA 0.718 58.048 57.345 -0.025 0.000 1.271 698 W CB -0.036 29.424 29.460 -0.000 0.000 1.126 698 W HN -0.017 nan 8.180 nan 0.000 0.535 699 I N 0.158 120.713 120.570 -0.026 0.000 2.494 699 I HA -0.146 3.998 4.170 -0.045 0.000 0.250 699 I C 2.209 178.234 176.117 -0.153 0.000 1.112 699 I CA 0.949 62.170 61.300 -0.132 0.000 1.438 699 I CB -0.320 37.666 38.000 -0.023 0.000 1.111 699 I HN -0.221 nan 8.210 nan 0.000 0.431 700 E N 0.746 120.864 120.200 -0.137 0.000 2.415 700 E HA 0.214 4.537 4.350 -0.045 0.000 0.197 700 E C 0.864 177.394 176.600 -0.117 0.000 1.007 700 E CA 0.570 56.885 56.400 -0.142 0.000 0.890 700 E CB 0.623 30.199 29.700 -0.206 0.000 0.891 700 E HN 0.390 nan 8.360 nan 0.000 0.496 701 G N 1.787 110.524 108.800 -0.105 0.000 2.758 701 G HA2 -0.234 3.699 3.960 -0.045 0.000 0.686 701 G HA3 -0.234 3.699 3.960 -0.045 0.000 0.686 701 G C -0.493 174.377 174.900 -0.048 0.000 1.389 701 G CA -0.103 44.952 45.100 -0.076 0.000 0.845 701 G HN 0.191 nan 8.290 nan 0.000 0.572 702 R N 0.186 120.674 120.500 -0.020 0.000 2.579 702 R HA 0.574 4.888 4.340 -0.045 0.000 0.260 702 R C 0.988 177.296 176.300 0.014 0.000 1.103 702 R CA 0.731 56.830 56.100 -0.002 0.000 0.942 702 R CB 1.048 31.352 30.300 0.006 0.000 1.251 702 R HN 2.826 nan 8.270 nan 0.000 0.450 703 G N 3.423 112.235 108.800 0.019 0.000 2.583 703 G HA2 -0.300 3.633 3.960 -0.045 0.000 0.292 703 G HA3 -0.300 3.633 3.960 -0.045 0.000 0.292 703 G C -1.090 173.813 174.900 0.006 0.000 1.203 703 G CA 0.152 45.263 45.100 0.019 0.000 0.987 703 G HN 0.500 nan 8.290 nan 0.000 0.554 704 K N 1.217 121.620 120.400 0.006 0.000 2.227 704 K HA 0.552 4.845 4.320 -0.045 0.000 0.280 704 K C -0.448 176.145 176.600 -0.011 0.000 1.041 704 K CA -0.259 56.024 56.287 -0.006 0.000 0.905 704 K CB 1.604 34.100 32.500 -0.008 0.000 1.068 704 K HN 0.377 nan 8.250 nan 0.000 0.470 705 S N 1.864 117.548 115.700 -0.027 0.000 2.475 705 S HA 0.424 4.867 4.470 -0.045 0.000 0.281 705 S C -0.089 174.487 174.600 -0.040 0.000 1.198 705 S CA -0.730 57.443 58.200 -0.045 0.000 1.063 705 S CB 0.894 64.053 63.200 -0.069 0.000 0.972 705 S HN 0.295 nan 8.310 nan 0.000 0.486 706 V N 3.412 123.303 119.914 -0.038 0.000 2.925 706 V HA 0.666 4.759 4.120 -0.045 0.000 0.311 706 V C -0.504 175.570 176.094 -0.033 0.000 1.104 706 V CA -0.747 61.535 62.300 -0.031 0.000 0.954 706 V CB 2.147 33.956 31.823 -0.023 0.000 1.022 706 V HN 0.584 nan 8.190 nan 0.000 0.427 707 V N 2.810 122.709 119.914 -0.025 0.000 2.823 707 V HA 0.834 4.927 4.120 -0.045 0.000 0.312 707 V C -1.051 175.035 176.094 -0.012 0.000 1.072 707 V CA -0.214 62.075 62.300 -0.019 0.000 0.937 707 V CB 1.944 33.759 31.823 -0.013 0.000 1.013 707 V HN 1.152 nan 8.190 nan 0.000 0.430 708 C N 5.519 124.809 119.300 -0.016 0.000 2.985 708 C HA 0.914 5.348 4.460 -0.045 0.000 0.314 708 C C -1.022 173.939 174.990 -0.048 0.000 1.215 708 C CA 0.049 59.053 59.018 -0.023 0.000 1.414 708 C CB 1.406 29.128 27.740 -0.030 0.000 1.842 708 C HN 1.144 nan 8.230 nan 0.000 0.477 709 E N 3.045 123.211 120.200 -0.056 0.000 2.445 709 E HA 0.810 5.133 4.350 -0.045 0.000 0.279 709 E C -1.387 175.145 176.600 -0.114 0.000 1.018 709 E CA -0.776 55.541 56.400 -0.139 0.000 0.816 709 E CB 1.827 31.491 29.700 -0.060 0.000 1.356 709 E HN 1.467 nan 8.360 nan 0.000 0.462 710 A N 0.615 123.314 122.820 -0.201 0.000 2.583 710 A HA 0.492 4.785 4.320 -0.045 0.000 0.298 710 A C -1.690 175.831 177.584 -0.104 0.000 1.055 710 A CA -0.658 51.320 52.037 -0.099 0.000 0.714 710 A CB 1.650 20.605 19.000 -0.075 0.000 1.277 710 A HN 0.354 nan 8.150 nan 0.000 0.406 711 V N 3.461 123.381 119.914 0.010 0.000 2.370 711 V HA 0.428 4.521 4.120 -0.045 0.000 0.283 711 V C -0.472 175.638 176.094 0.027 0.000 1.023 711 V CA -0.550 61.782 62.300 0.053 0.000 0.857 711 V CB 1.300 33.190 31.823 0.111 0.000 0.985 711 V HN 0.648 nan 8.190 nan 0.000 0.443 712 I N 6.834 127.416 120.570 0.019 0.000 2.304 712 I HA 0.393 4.536 4.170 -0.045 0.000 0.291 712 I C -2.324 173.808 176.117 0.025 0.000 1.018 712 I CA -3.115 58.195 61.300 0.016 0.000 1.260 712 I CB 1.024 39.028 38.000 0.007 0.000 1.390 712 I HN 0.345 nan 8.210 nan 0.000 0.475 713 P HA 0.053 nan 4.420 nan 0.000 0.266 713 P C 0.720 178.032 177.300 0.020 0.000 1.195 713 P CA 0.076 63.189 63.100 0.022 0.000 0.768 713 P CB 0.819 32.531 31.700 0.019 0.000 0.838 714 A N 4.219 127.051 122.820 0.020 0.000 1.948 714 A HA -0.269 4.024 4.320 -0.045 0.000 0.220 714 A C 2.101 179.694 177.584 0.016 0.000 1.177 714 A CA 2.006 54.054 52.037 0.018 0.000 0.636 714 A CB -1.100 17.910 19.000 0.017 0.000 0.815 714 A HN 0.584 nan 8.150 nan 0.000 0.449 715 K N -0.428 119.981 120.400 0.015 0.000 2.063 715 K HA -0.121 4.172 4.320 -0.045 0.000 0.208 715 K C 1.723 178.331 176.600 0.014 0.000 1.048 715 K CA 1.789 58.084 56.287 0.013 0.000 0.928 715 K CB -0.275 32.232 32.500 0.012 0.000 0.713 715 K HN 0.243 nan 8.250 nan 0.000 0.442 716 V N 0.504 120.427 119.914 0.014 0.000 2.427 716 V HA -0.190 3.903 4.120 -0.045 0.000 0.248 716 V C 2.224 178.327 176.094 0.016 0.000 1.051 716 V CA 1.380 63.688 62.300 0.014 0.000 1.048 716 V CB -0.046 31.786 31.823 0.014 0.000 0.666 716 V HN 0.168 nan 8.190 nan 0.000 0.456 717 V N 0.015 119.939 119.914 0.016 0.000 2.407 717 V HA -0.256 3.837 4.120 -0.045 0.000 0.248 717 V C 2.517 178.621 176.094 0.018 0.000 1.055 717 V CA 2.292 64.602 62.300 0.016 0.000 1.049 717 V CB -0.787 31.046 31.823 0.016 0.000 0.662 717 V HN 0.469 nan 8.190 nan 0.000 0.455 718 R N 0.088 120.599 120.500 0.017 0.000 2.061 718 R HA -0.144 4.169 4.340 -0.045 0.000 0.230 718 R C 2.331 178.643 176.300 0.019 0.000 1.140 718 R CA 1.962 58.072 56.100 0.017 0.000 0.940 718 R CB -0.098 30.211 30.300 0.015 0.000 0.839 718 R HN 0.622 nan 8.270 nan 0.000 0.429 719 E N -1.008 119.202 120.200 0.017 0.000 2.075 719 E HA -0.054 4.269 4.350 -0.045 0.000 0.190 719 E C 1.925 178.535 176.600 0.017 0.000 0.969 719 E CA 0.955 57.364 56.400 0.016 0.000 0.815 719 E CB 0.309 30.016 29.700 0.013 0.000 0.776 719 E HN 0.108 nan 8.360 nan 0.000 0.457 720 V N 1.211 121.136 119.914 0.018 0.000 2.535 720 V HA -0.109 3.984 4.120 -0.045 0.000 0.246 720 V C 1.967 178.076 176.094 0.025 0.000 1.045 720 V CA 1.220 63.532 62.300 0.019 0.000 1.058 720 V CB -0.122 31.711 31.823 0.017 0.000 0.689 720 V HN 0.224 nan 8.190 nan 0.000 0.461 721 L N -0.775 120.464 121.223 0.026 0.000 2.590 721 L HA 0.237 4.550 4.340 -0.045 0.000 0.227 721 L C 0.629 177.524 176.870 0.042 0.000 1.099 721 L CA -0.045 54.814 54.840 0.032 0.000 0.872 721 L CB 0.138 42.211 42.059 0.024 0.000 1.088 721 L HN 0.189 nan 8.230 nan 0.000 0.479 722 K N 0.646 121.070 120.400 0.040 0.000 3.167 722 K HA -0.158 4.136 4.320 -0.045 0.000 0.272 722 K C 0.040 176.666 176.600 0.045 0.000 1.137 722 K CA 0.971 57.290 56.287 0.053 0.000 0.800 722 K CB -2.380 30.173 32.500 0.089 0.000 1.253 722 K HN 0.468 nan 8.250 nan 0.000 0.497 723 T N -1.967 112.602 114.554 0.026 0.000 2.647 723 T HA 0.593 4.916 4.350 -0.045 0.000 0.302 723 T C -1.181 173.526 174.700 0.012 0.000 1.389 723 T CA 0.312 62.420 62.100 0.013 0.000 1.037 723 T CB 1.504 70.371 68.868 -0.002 0.000 1.755 723 T HN 0.275 nan 8.240 nan 0.000 0.467 724 T N -1.185 113.373 114.554 0.008 0.000 2.926 724 T HA 0.513 4.836 4.350 -0.045 0.000 0.289 724 T C 1.049 175.756 174.700 0.011 0.000 1.054 724 T CA -0.154 61.952 62.100 0.010 0.000 1.015 724 T CB 1.046 69.919 68.868 0.009 0.000 1.167 724 T HN 0.464 nan 8.240 nan 0.000 0.526 725 T N 0.250 114.813 114.554 0.015 0.000 2.746 725 T HA -0.086 4.237 4.350 -0.045 0.000 0.267 725 T C 1.683 176.394 174.700 0.018 0.000 1.039 725 T CA 1.637 63.749 62.100 0.020 0.000 1.142 725 T CB -0.376 68.507 68.868 0.025 0.000 0.866 725 T HN 0.805 nan 8.240 nan 0.000 0.444 726 E N 0.798 121.007 120.200 0.015 0.000 2.077 726 E HA -0.151 4.172 4.350 -0.045 0.000 0.193 726 E C 2.376 178.982 176.600 0.009 0.000 0.989 726 E CA 1.120 57.528 56.400 0.013 0.000 0.800 726 E CB -0.171 29.535 29.700 0.010 0.000 0.746 726 E HN 0.475 nan 8.360 nan 0.000 0.452 727 A N 0.955 123.779 122.820 0.006 0.000 1.930 727 A HA -0.149 4.144 4.320 -0.045 0.000 0.217 727 A C 2.178 179.762 177.584 -0.001 0.000 1.175 727 A CA 1.324 53.361 52.037 -0.001 0.000 0.627 727 A CB -0.348 18.648 19.000 -0.006 0.000 0.815 727 A HN 0.262 nan 8.150 nan 0.000 0.443 728 M N -0.561 119.041 119.600 0.004 0.000 2.159 728 M HA -0.070 4.383 4.480 -0.045 0.000 0.263 728 M C 2.110 178.418 176.300 0.013 0.000 1.063 728 M CA 1.357 56.661 55.300 0.006 0.000 1.110 728 M CB -1.043 31.563 32.600 0.010 0.000 1.374 728 M HN 0.425 nan 8.290 nan 0.000 0.411 729 I N -0.430 120.151 120.570 0.018 0.000 2.315 729 I HA -0.252 3.891 4.170 -0.045 0.000 0.248 729 I C 2.473 178.602 176.117 0.020 0.000 1.117 729 I CA 1.067 62.381 61.300 0.025 0.000 1.404 729 I CB -0.360 37.657 38.000 0.028 0.000 1.071 729 I HN 0.368 nan 8.210 nan 0.000 0.419 730 E N 0.681 120.889 120.200 0.013 0.000 2.072 730 E HA -0.172 4.151 4.350 -0.045 0.000 0.191 730 E C 2.323 178.928 176.600 0.009 0.000 0.985 730 E CA 1.302 57.708 56.400 0.010 0.000 0.801 730 E CB 0.216 29.919 29.700 0.004 0.000 0.750 730 E HN 0.264 nan 8.360 nan 0.000 0.452 731 V N 1.222 121.139 119.914 0.005 0.000 2.358 731 V HA -0.222 3.871 4.120 -0.045 0.000 0.246 731 V C 2.153 178.255 176.094 0.014 0.000 1.047 731 V CA 1.952 64.254 62.300 0.002 0.000 1.035 731 V CB -0.723 31.095 31.823 -0.008 0.000 0.658 731 V HN 0.310 nan 8.190 nan 0.000 0.452 732 N N 0.206 118.918 118.700 0.020 0.000 2.120 732 N HA -0.125 4.588 4.740 -0.045 0.000 0.188 732 N C 1.678 177.212 175.510 0.040 0.000 1.024 732 N CA 1.506 54.575 53.050 0.032 0.000 0.852 732 N CB -0.199 38.308 38.487 0.034 0.000 1.003 732 N HN 0.451 nan 8.380 nan 0.000 0.424 733 I N 0.268 120.859 120.570 0.034 0.000 2.202 733 I HA -0.212 3.931 4.170 -0.045 0.000 0.242 733 I C 1.510 177.649 176.117 0.037 0.000 1.091 733 I CA 0.931 62.252 61.300 0.035 0.000 1.368 733 I CB -0.189 37.827 38.000 0.026 0.000 1.058 733 I HN 0.282 nan 8.210 nan 0.000 0.410 734 N N 0.077 118.794 118.700 0.027 0.000 2.424 734 N HA -0.082 4.631 4.740 -0.045 0.000 0.178 734 N C 1.610 177.134 175.510 0.023 0.000 1.060 734 N CA 0.555 53.618 53.050 0.023 0.000 0.901 734 N CB 0.333 38.828 38.487 0.013 0.000 0.979 734 N HN 0.416 nan 8.380 nan 0.000 0.451 735 K N 1.068 121.482 120.400 0.024 0.000 2.159 735 K HA 0.098 4.391 4.320 -0.045 0.000 0.210 735 K C 1.208 177.831 176.600 0.039 0.000 1.026 735 K CA 0.361 56.660 56.287 0.020 0.000 0.959 735 K CB 0.130 32.636 32.500 0.012 0.000 0.890 735 K HN -0.145 nan 8.250 nan 0.000 0.459 736 N N 1.006 119.740 118.700 0.057 0.000 2.309 736 N HA -0.080 4.633 4.740 -0.045 0.000 0.182 736 N C 1.745 177.367 175.510 0.186 0.000 1.018 736 N CA 0.974 54.080 53.050 0.094 0.000 0.876 736 N CB 0.061 38.605 38.487 0.095 0.000 0.972 736 N HN 0.258 nan 8.380 nan 0.000 0.434 737 L N -0.960 120.357 121.223 0.155 0.000 2.488 737 L HA 0.132 4.445 4.340 -0.045 0.000 0.186 737 L C 1.994 178.966 176.870 0.170 0.000 1.124 737 L CA 0.257 55.215 54.840 0.198 0.000 0.838 737 L CB -0.374 41.733 42.059 0.081 0.000 1.107 737 L HN -0.156 nan 8.230 nan 0.000 0.494 738 V N 0.339 120.307 119.914 0.091 0.000 2.453 738 V HA -0.072 4.021 4.120 -0.045 0.000 0.247 738 V C 2.505 178.628 176.094 0.048 0.000 1.048 738 V CA 1.847 64.185 62.300 0.064 0.000 1.049 738 V CB -1.034 30.812 31.823 0.037 0.000 0.672 738 V HN 0.547 nan 8.190 nan 0.000 0.457 739 G N -0.412 108.409 108.800 0.035 0.000 2.394 739 G HA2 -0.194 3.739 3.960 -0.045 0.000 0.214 739 G HA3 -0.194 3.739 3.960 -0.045 0.000 0.214 739 G C 1.835 176.724 174.900 -0.019 0.000 1.176 739 G CA 1.039 46.143 45.100 0.006 0.000 0.786 739 G HN 0.486 nan 8.290 nan 0.000 0.533 740 S N 1.073 116.756 115.700 -0.028 0.000 2.383 740 S HA -0.033 4.410 4.470 -0.045 0.000 0.229 740 S C 2.728 177.248 174.600 -0.133 0.000 1.030 740 S CA 1.197 59.308 58.200 -0.149 0.000 1.002 740 S CB -0.301 62.725 63.200 -0.290 0.000 0.829 740 S HN 0.578 nan 8.310 nan 0.000 0.467 741 A N 1.556 124.396 122.820 0.034 0.000 1.898 741 A HA -0.030 4.263 4.320 -0.045 0.000 0.216 741 A C 2.023 179.614 177.584 0.012 0.000 1.181 741 A CA 1.280 53.363 52.037 0.077 0.000 0.620 741 A CB -0.459 18.628 19.000 0.145 0.000 0.819 741 A HN 0.359 nan 8.150 nan 0.000 0.442 742 M N -0.282 119.320 119.600 0.003 0.000 2.296 742 M HA 0.013 4.466 4.480 -0.045 0.000 0.265 742 M C 2.148 178.431 176.300 -0.029 0.000 1.064 742 M CA 1.088 56.383 55.300 -0.009 0.000 1.109 742 M CB -1.452 31.144 32.600 -0.006 0.000 1.396 742 M HN 0.465 nan 8.290 nan 0.000 0.430 743 A N -0.648 122.141 122.820 -0.051 0.000 2.238 743 A HA 0.428 4.721 4.320 -0.045 0.000 0.208 743 A C 1.520 179.054 177.584 -0.083 0.000 1.177 743 A CA 0.739 52.735 52.037 -0.069 0.000 0.804 743 A CB -0.774 18.172 19.000 -0.090 0.000 0.823 743 A HN 0.616 nan 8.150 nan 0.000 0.482 744 G N -0.136 108.616 108.800 -0.080 0.000 2.256 744 G HA2 -0.180 3.753 3.960 -0.045 0.000 0.272 744 G HA3 -0.180 3.753 3.960 -0.045 0.000 0.272 744 G C 0.194 175.010 174.900 -0.140 0.000 1.076 744 G CA 0.546 45.596 45.100 -0.082 0.000 0.882 744 G HN 1.037 nan 8.290 nan 0.000 0.497 745 S N -0.459 115.105 115.700 -0.228 0.000 2.537 745 S HA 0.693 5.136 4.470 -0.045 0.000 0.275 745 S C 0.587 174.941 174.600 -0.410 0.000 1.272 745 S CA -0.792 57.185 58.200 -0.371 0.000 1.050 745 S CB 0.318 63.175 63.200 -0.571 0.000 0.961 745 S HN 0.392 nan 8.310 nan 0.000 0.496 746 I N 4.505 124.844 120.570 -0.386 0.000 2.359 746 I HA 0.359 4.502 4.170 -0.045 0.000 0.284 746 I C 1.305 177.014 176.117 -0.681 0.000 1.018 746 I CA 0.125 61.169 61.300 -0.426 0.000 1.173 746 I CB 0.133 37.982 38.000 -0.253 0.000 1.326 746 I HN 1.032 nan 8.210 nan 0.000 0.462 747 G N 4.810 112.938 108.800 -1.120 0.000 2.176 747 G HA2 -0.217 3.716 3.960 -0.045 0.000 0.253 747 G HA3 -0.217 3.716 3.960 -0.045 0.000 0.253 747 G C 0.799 175.245 174.900 -0.757 0.000 0.979 747 G CA 0.046 44.201 45.100 -1.575 0.000 0.641 747 G HN 0.891 nan 8.290 nan 0.000 0.530 748 G N -0.216 108.168 108.800 -0.693 0.000 4.084 748 G HA2 0.477 4.410 3.960 -0.045 0.000 0.293 748 G HA3 0.477 4.410 3.960 -0.045 0.000 0.293 748 G C 0.112 174.747 174.900 -0.442 0.000 1.303 748 G CA -0.478 44.355 45.100 -0.446 0.000 1.289 748 G HN 0.411 nan 8.290 nan 0.000 0.609 749 Y N 1.586 121.796 120.300 -0.150 0.000 2.903 749 Y HA 0.240 4.767 4.550 -0.038 0.000 0.387 749 Y C 0.710 176.607 175.900 -0.005 0.000 1.189 749 Y CA -0.815 57.252 58.100 -0.055 0.000 1.856 749 Y CB -0.388 38.068 38.460 -0.007 0.000 1.917 749 Y HN 0.565 nan 8.280 nan 0.000 0.448 750 N N -2.073 116.661 118.700 0.057 0.000 2.825 750 N HA 0.642 5.355 4.740 -0.045 0.000 0.253 750 N C 0.111 175.640 175.510 0.031 0.000 1.426 750 N CA -0.553 52.528 53.050 0.052 0.000 0.851 750 N CB 0.866 39.374 38.487 0.036 0.000 1.470 750 N HN -0.035 nan 8.380 nan 0.000 0.517 751 A N 0.107 122.964 122.820 0.061 0.000 1.843 751 A HA 0.011 4.304 4.320 -0.045 0.000 0.213 751 A C 0.900 178.577 177.584 0.154 0.000 1.202 751 A CA 1.899 53.996 52.037 0.100 0.000 0.607 751 A CB -1.040 18.051 19.000 0.152 0.000 0.847 751 A HN 1.038 nan 8.150 nan 0.000 0.445 752 H N -4.850 114.206 119.070 -0.023 0.000 3.407 752 H HA 0.648 5.177 4.556 -0.045 0.000 0.222 752 H C 0.689 175.998 175.328 -0.031 0.000 1.357 752 H CA 0.280 56.310 56.048 -0.030 0.000 1.145 752 H CB -0.310 29.437 29.762 -0.024 0.000 2.622 752 H HN 0.252 nan 8.280 nan 0.000 0.556 753 A N 1.228 123.920 122.820 -0.214 0.000 1.948 753 A HA -0.151 4.142 4.320 -0.045 0.000 0.220 753 A C 2.575 180.047 177.584 -0.186 0.000 1.177 753 A CA 2.114 54.019 52.037 -0.220 0.000 0.636 753 A CB -1.037 17.895 19.000 -0.114 0.000 0.815 753 A HN 0.797 nan 8.150 nan 0.000 0.449 754 A N -0.046 122.698 122.820 -0.127 0.000 1.978 754 A HA -0.218 4.075 4.320 -0.045 0.000 0.220 754 A C 1.933 179.460 177.584 -0.095 0.000 1.170 754 A CA 1.838 53.806 52.037 -0.115 0.000 0.636 754 A CB -0.636 18.316 19.000 -0.079 0.000 0.810 754 A HN 0.560 nan 8.150 nan 0.000 0.448 755 N N -0.019 118.653 118.700 -0.048 0.000 2.043 755 N HA -0.146 4.567 4.740 -0.045 0.000 0.193 755 N C 1.498 176.985 175.510 -0.039 0.000 1.037 755 N CA 1.767 54.824 53.050 0.012 0.000 0.851 755 N CB -0.427 38.181 38.487 0.202 0.000 1.027 755 N HN 0.470 nan 8.380 nan 0.000 0.422 756 I N 0.196 120.698 120.570 -0.113 0.000 2.233 756 I HA -0.150 3.993 4.170 -0.045 0.000 0.243 756 I C 2.239 178.302 176.117 -0.091 0.000 1.093 756 I CA 0.484 61.728 61.300 -0.093 0.000 1.380 756 I CB -0.449 37.468 38.000 -0.138 0.000 1.067 756 I HN -0.122 nan 8.210 nan 0.000 0.413 757 V N 0.237 120.054 119.914 -0.162 0.000 2.282 757 V HA -0.355 3.738 4.120 -0.045 0.000 0.249 757 V C 2.494 178.405 176.094 -0.305 0.000 1.057 757 V CA 2.595 64.724 62.300 -0.285 0.000 1.032 757 V CB -1.117 30.448 31.823 -0.430 0.000 0.645 757 V HN 0.470 nan 8.190 nan 0.000 0.447 758 T N 0.152 114.579 114.554 -0.212 0.000 2.720 758 T HA -0.183 4.140 4.350 -0.045 0.000 0.268 758 T C 1.989 176.698 174.700 0.014 0.000 1.037 758 T CA 1.724 63.761 62.100 -0.106 0.000 1.144 758 T CB -0.411 68.417 68.868 -0.066 0.000 0.864 758 T HN 0.592 nan 8.240 nan 0.000 0.444 759 A N 0.773 123.600 122.820 0.013 0.000 1.929 759 A HA 0.079 4.372 4.320 -0.045 0.000 0.216 759 A C 2.271 179.900 177.584 0.075 0.000 1.176 759 A CA 0.933 52.996 52.037 0.043 0.000 0.628 759 A CB -0.610 18.409 19.000 0.031 0.000 0.816 759 A HN 0.517 nan 8.150 nan 0.000 0.444 760 I N -1.884 118.742 120.570 0.094 0.000 2.252 760 I HA -0.228 3.915 4.170 -0.045 0.000 0.245 760 I C 2.347 178.582 176.117 0.197 0.000 1.102 760 I CA 1.141 62.517 61.300 0.127 0.000 1.385 760 I CB -0.424 37.654 38.000 0.129 0.000 1.064 760 I HN 0.315 nan 8.210 nan 0.000 0.414 761 Y N 0.960 121.253 120.300 -0.012 0.000 2.128 761 Y HA -0.232 4.290 4.550 -0.045 0.000 0.284 761 Y C 2.454 178.353 175.900 -0.001 0.000 1.154 761 Y CA 1.359 59.454 58.100 -0.008 0.000 1.149 761 Y CB -0.704 37.752 38.460 -0.007 0.000 0.976 761 Y HN 0.074 nan 8.280 nan 0.000 0.505 762 I N -0.746 119.924 120.570 0.166 0.000 2.226 762 I HA -0.317 3.826 4.170 -0.045 0.000 0.245 762 I C 2.513 178.665 176.117 0.058 0.000 1.100 762 I CA 1.248 62.603 61.300 0.091 0.000 1.374 762 I CB -0.555 37.489 38.000 0.074 0.000 1.057 762 I HN 0.148 nan 8.210 nan 0.000 0.413 763 A N -0.748 122.107 122.820 0.057 0.000 1.969 763 A HA -0.190 4.103 4.320 -0.045 0.000 0.218 763 A C 2.003 179.597 177.584 0.018 0.000 1.169 763 A CA 1.433 53.492 52.037 0.037 0.000 0.635 763 A CB -0.813 18.210 19.000 0.039 0.000 0.810 763 A HN 0.568 nan 8.150 nan 0.000 0.445 764 C N -0.853 118.451 119.300 0.006 0.000 2.668 764 C HA 0.518 4.951 4.460 -0.045 0.000 0.301 764 C C 1.726 176.680 174.990 -0.059 0.000 1.351 764 C CA -0.165 58.836 59.018 -0.030 0.000 1.757 764 C CB -1.118 26.594 27.740 -0.047 0.000 2.179 764 C HN 1.036 nan 8.230 nan 0.000 0.586 765 G N 1.339 110.116 108.800 -0.038 0.000 2.160 765 G HA2 -0.195 3.738 3.960 -0.045 0.000 0.251 765 G HA3 -0.195 3.738 3.960 -0.045 0.000 0.251 765 G C 0.032 174.882 174.900 -0.084 0.000 1.008 765 G CA 0.087 45.161 45.100 -0.043 0.000 0.724 765 G HN 0.531 nan 8.290 nan 0.000 0.514 766 Q N 0.287 119.999 119.800 -0.146 0.000 2.382 766 Q HA 0.292 4.605 4.340 -0.045 0.000 0.229 766 Q C 0.109 176.060 176.000 -0.082 0.000 1.006 766 Q CA -0.501 55.148 55.803 -0.257 0.000 0.916 766 Q CB 0.566 28.847 28.738 -0.761 0.000 1.235 766 Q HN 0.358 nan 8.270 nan 0.000 0.512 767 D N 0.416 120.786 120.400 -0.050 0.000 2.359 767 D HA 0.154 4.767 4.640 -0.045 0.000 0.250 767 D C 0.348 176.753 176.300 0.175 0.000 1.264 767 D CA 0.021 54.053 54.000 0.054 0.000 0.911 767 D CB 0.783 41.610 40.800 0.045 0.000 1.056 767 D HN 0.538 nan 8.370 nan 0.000 0.499 768 A N 3.845 126.763 122.820 0.163 0.000 2.067 768 A HA -0.040 4.254 4.320 -0.045 0.000 0.219 768 A C 2.075 179.730 177.584 0.118 0.000 1.158 768 A CA 1.392 53.543 52.037 0.190 0.000 0.661 768 A CB -0.137 18.934 19.000 0.118 0.000 0.801 768 A HN 0.618 nan 8.150 nan 0.000 0.452 769 A N -0.708 122.167 122.820 0.092 0.000 2.067 769 A HA -0.158 4.135 4.320 -0.045 0.000 0.219 769 A C 1.877 179.499 177.584 0.064 0.000 1.158 769 A CA 1.330 53.403 52.037 0.060 0.000 0.661 769 A CB -0.410 18.620 19.000 0.051 0.000 0.801 769 A HN 0.628 nan 8.150 nan 0.000 0.452 770 Q N 0.225 120.093 119.800 0.113 0.000 2.431 770 Q HA -0.089 4.224 4.340 -0.045 0.000 0.210 770 Q C 1.178 177.217 176.000 0.065 0.000 0.958 770 Q CA 0.503 56.380 55.803 0.122 0.000 0.957 770 Q CB -0.110 28.740 28.738 0.188 0.000 1.007 770 Q HN 0.886 nan 8.270 nan 0.000 0.511 771 N N -1.136 117.550 118.700 -0.024 0.000 2.459 771 N HA -0.106 4.607 4.740 -0.045 0.000 0.181 771 N C 1.339 176.795 175.510 -0.089 0.000 1.046 771 N CA 0.647 53.603 53.050 -0.157 0.000 0.904 771 N CB -0.435 37.935 38.487 -0.195 0.000 0.964 771 N HN 0.001 nan 8.380 nan 0.000 0.444 772 V N 0.643 120.534 119.914 -0.038 0.000 2.231 772 V HA -0.176 3.917 4.120 -0.045 0.000 0.248 772 V C 2.452 178.530 176.094 -0.026 0.000 1.054 772 V CA 2.329 64.611 62.300 -0.030 0.000 1.015 772 V CB -1.205 30.612 31.823 -0.011 0.000 0.638 772 V HN 0.603 nan 8.190 nan 0.000 0.444 773 G N -1.868 106.931 108.800 -0.001 0.000 2.595 773 G HA2 -0.091 3.842 3.960 -0.045 0.000 0.213 773 G HA3 -0.091 3.842 3.960 -0.045 0.000 0.213 773 G C 1.712 176.629 174.900 0.028 0.000 1.141 773 G CA 0.740 45.853 45.100 0.022 0.000 0.806 773 G HN 0.485 nan 8.290 nan 0.000 0.530 774 S N 1.074 116.776 115.700 0.003 0.000 2.447 774 S HA -0.047 4.396 4.470 -0.045 0.000 0.233 774 S C 2.480 177.045 174.600 -0.060 0.000 1.006 774 S CA 1.031 59.223 58.200 -0.013 0.000 0.957 774 S CB -0.036 63.138 63.200 -0.044 0.000 0.773 774 S HN 0.301 nan 8.310 nan 0.000 0.507 775 S N 1.804 117.455 115.700 -0.082 0.000 2.489 775 S HA 0.093 4.536 4.470 -0.045 0.000 0.228 775 S C 0.478 175.072 174.600 -0.009 0.000 0.995 775 S CA -0.083 58.069 58.200 -0.079 0.000 0.934 775 S CB -0.263 62.877 63.200 -0.099 0.000 0.771 775 S HN 0.454 nan 8.310 nan 0.000 0.522 776 N N 1.745 120.474 118.700 0.048 0.000 2.223 776 N HA -0.003 4.710 4.740 -0.045 0.000 0.271 776 N C -0.600 175.070 175.510 0.267 0.000 1.315 776 N CA 0.463 53.613 53.050 0.167 0.000 0.835 776 N CB 0.041 38.729 38.487 0.335 0.000 1.066 776 N HN 0.263 nan 8.380 nan 0.000 0.486 777 C N 4.053 123.524 119.300 0.285 0.000 2.931 777 C HA 0.553 4.986 4.460 -0.045 0.000 0.370 777 C C -0.674 174.523 174.990 0.344 0.000 1.071 777 C CA -0.999 58.183 59.018 0.274 0.000 1.266 777 C CB 0.451 28.253 27.740 0.103 0.000 1.691 777 C HN 0.748 nan 8.230 nan 0.000 0.511 778 I N 5.156 125.957 120.570 0.385 0.000 2.362 778 I HA 0.507 4.650 4.170 -0.045 0.000 0.289 778 I C -0.118 176.094 176.117 0.159 0.000 0.994 778 I CA 0.382 61.873 61.300 0.318 0.000 1.158 778 I CB 1.645 39.861 38.000 0.360 0.000 1.315 778 I HN 0.745 nan 8.210 nan 0.000 0.451 779 T N 8.292 122.922 114.554 0.126 0.000 2.749 779 T HA 0.524 4.847 4.350 -0.045 0.000 0.287 779 T C -0.303 174.434 174.700 0.062 0.000 0.970 779 T CA -0.331 61.809 62.100 0.067 0.000 0.980 779 T CB 0.659 69.558 68.868 0.052 0.000 0.924 779 T HN 0.352 nan 8.240 nan 0.000 0.456 780 L N 3.715 124.965 121.223 0.045 0.000 2.346 780 L HA 0.689 5.002 4.340 -0.045 0.000 0.274 780 L C -0.305 176.598 176.870 0.056 0.000 1.007 780 L CA -0.819 54.059 54.840 0.062 0.000 0.818 780 L CB 1.939 44.053 42.059 0.092 0.000 1.284 780 L HN 0.439 nan 8.230 nan 0.000 0.424 781 M N 2.457 122.103 119.600 0.077 0.000 2.267 781 M HA 0.403 4.857 4.480 -0.045 0.000 0.289 781 M C -1.212 175.158 176.300 0.117 0.000 1.043 781 M CA -0.313 55.035 55.300 0.081 0.000 0.928 781 M CB 2.803 35.428 32.600 0.042 0.000 1.613 781 M HN 0.545 nan 8.290 nan 0.000 0.450 782 E N 1.041 121.350 120.200 0.181 0.000 2.359 782 E HA 0.785 5.108 4.350 -0.045 0.000 0.266 782 E C -0.959 175.710 176.600 0.114 0.000 0.920 782 E CA -0.868 55.614 56.400 0.136 0.000 0.788 782 E CB 2.214 31.990 29.700 0.127 0.000 1.279 782 E HN 0.707 nan 8.360 nan 0.000 0.438 783 A N 0.954 123.812 122.820 0.064 0.000 2.340 783 A HA 0.597 4.890 4.320 -0.045 0.000 0.268 783 A C -0.237 177.373 177.584 0.044 0.000 1.100 783 A CA -0.004 52.063 52.037 0.050 0.000 0.803 783 A CB 1.004 20.020 19.000 0.027 0.000 1.043 783 A HN 0.311 nan 8.150 nan 0.000 0.488 784 S N -0.453 115.275 115.700 0.047 0.000 2.625 784 S HA 0.774 5.218 4.470 -0.045 0.000 0.271 784 S C -0.084 174.533 174.600 0.029 0.000 1.161 784 S CA 0.744 58.968 58.200 0.040 0.000 0.820 784 S CB 1.135 64.391 63.200 0.094 0.000 1.137 784 S HN 2.791 nan 8.310 nan 0.000 0.470 785 G N 2.658 111.470 108.800 0.020 0.000 2.760 785 G HA2 -0.120 3.813 3.960 -0.045 0.000 0.246 785 G HA3 -0.120 3.813 3.960 -0.045 0.000 0.246 785 G C -2.375 172.531 174.900 0.009 0.000 1.359 785 G CA -0.133 44.977 45.100 0.017 0.000 0.861 785 G HN 0.607 nan 8.290 nan 0.000 0.541 786 P HA 0.010 nan 4.420 nan 0.000 0.215 786 P C 1.987 179.289 177.300 0.004 0.000 1.157 786 P CA 2.843 65.946 63.100 0.004 0.000 0.859 786 P CB -0.186 31.517 31.700 0.005 0.000 0.786 787 T N -4.798 109.760 114.554 0.007 0.000 3.169 787 T HA 0.100 4.423 4.350 -0.045 0.000 0.250 787 T C 0.833 175.537 174.700 0.008 0.000 1.111 787 T CA -0.116 61.988 62.100 0.007 0.000 1.010 787 T CB -1.206 67.666 68.868 0.008 0.000 0.984 787 T HN 0.162 nan 8.240 nan 0.000 0.537 788 N N 0.684 119.389 118.700 0.009 0.000 2.776 788 N HA -0.194 4.519 4.740 -0.045 0.000 0.250 788 N C 0.190 175.710 175.510 0.017 0.000 1.112 788 N CA 0.993 54.049 53.050 0.011 0.000 0.733 788 N CB -0.767 37.724 38.487 0.007 0.000 1.097 788 N HN 0.702 nan 8.380 nan 0.000 0.558 789 E N -0.458 119.753 120.200 0.018 0.000 2.511 789 E HA 0.063 4.386 4.350 -0.045 0.000 0.209 789 E C -0.625 175.991 176.600 0.026 0.000 0.986 789 E CA -0.197 56.215 56.400 0.020 0.000 0.974 789 E CB 0.369 30.078 29.700 0.016 0.000 1.030 789 E HN 0.313 nan 8.360 nan 0.000 0.490 790 D N 0.834 121.253 120.400 0.032 0.000 2.283 790 D HA 0.127 4.741 4.640 -0.045 0.000 0.248 790 D C -0.298 176.036 176.300 0.058 0.000 1.072 790 D CA -0.199 53.826 54.000 0.041 0.000 0.929 790 D CB 1.557 42.383 40.800 0.044 0.000 1.182 790 D HN 0.015 nan 8.370 nan 0.000 0.433 791 L N 3.019 124.276 121.223 0.057 0.000 2.259 791 L HA 0.184 4.497 4.340 -0.045 0.000 0.288 791 L C -1.000 175.922 176.870 0.087 0.000 1.051 791 L CA -0.665 54.213 54.840 0.063 0.000 0.824 791 L CB 0.160 42.238 42.059 0.031 0.000 1.206 791 L HN 0.399 nan 8.230 nan 0.000 0.429 792 Y N 6.075 126.380 120.300 0.008 0.000 2.377 792 Y HA 0.352 4.893 4.550 -0.015 0.000 0.330 792 Y C -0.452 175.454 175.900 0.010 0.000 1.108 792 Y CA 0.065 58.169 58.100 0.008 0.000 1.308 792 Y CB 0.848 39.310 38.460 0.005 0.000 1.216 792 Y HN 0.559 nan 8.280 nan 0.000 0.518 793 I N 6.140 126.329 120.570 -0.636 0.000 2.647 793 I HA 0.566 4.709 4.170 -0.045 0.000 0.295 793 I C -1.374 174.331 176.117 -0.685 0.000 1.078 793 I CA -0.395 60.620 61.300 -0.474 0.000 1.048 793 I CB 1.586 39.459 38.000 -0.211 0.000 1.239 793 I HN 0.754 nan 8.210 nan 0.000 0.421 794 S N 5.824 121.296 115.700 -0.380 0.000 2.540 794 S HA 0.652 5.095 4.470 -0.045 0.000 0.275 794 S C -1.202 173.353 174.600 -0.075 0.000 1.123 794 S CA -0.685 57.386 58.200 -0.215 0.000 0.907 794 S CB 1.380 64.526 63.200 -0.090 0.000 1.081 794 S HN 0.674 nan 8.310 nan 0.000 0.476 795 C N 2.238 121.508 119.300 -0.050 0.000 2.417 795 C HA 0.868 5.301 4.460 -0.045 0.000 0.324 795 C C 0.033 175.023 174.990 -0.000 0.000 1.240 795 C CA -0.339 58.673 59.018 -0.010 0.000 1.632 795 C CB 1.193 28.922 27.740 -0.017 0.000 2.241 795 C HN 0.963 nan 8.230 nan 0.000 0.499 796 T N 4.399 118.966 114.554 0.023 0.000 2.840 796 T HA 0.526 4.849 4.350 -0.045 0.000 0.287 796 T C -0.512 174.197 174.700 0.016 0.000 0.991 796 T CA -0.217 61.880 62.100 -0.005 0.000 0.964 796 T CB 0.755 69.602 68.868 -0.034 0.000 0.954 796 T HN 0.565 nan 8.240 nan 0.000 0.438 797 M N 4.876 124.472 119.600 -0.006 0.000 1.999 797 M HA 0.282 4.735 4.480 -0.045 0.000 0.299 797 M C -2.119 174.171 176.300 -0.016 0.000 0.900 797 M CA -2.049 53.269 55.300 0.029 0.000 0.904 797 M CB 2.414 35.031 32.600 0.029 0.000 1.477 797 M HN 0.221 nan 8.290 nan 0.000 0.403 798 P HA 0.025 nan 4.420 nan 0.000 0.249 798 P C 0.130 177.410 177.300 -0.033 0.000 1.229 798 P CA 0.586 63.621 63.100 -0.108 0.000 0.788 798 P CB 0.195 31.733 31.700 -0.270 0.000 1.072 799 S N -1.267 114.448 115.700 0.026 0.000 2.598 799 S HA 0.328 4.771 4.470 -0.045 0.000 0.209 799 S C -0.213 174.422 174.600 0.058 0.000 1.029 799 S CA -0.620 57.605 58.200 0.042 0.000 1.172 799 S CB -1.200 62.040 63.200 0.066 0.000 1.427 799 S HN -0.096 nan 8.310 nan 0.000 0.418 800 I N 2.272 122.875 120.570 0.055 0.000 2.363 800 I HA 0.215 4.358 4.170 -0.045 0.000 0.292 800 I C 0.089 176.268 176.117 0.103 0.000 1.075 800 I CA 0.019 61.376 61.300 0.094 0.000 1.333 800 I CB 0.487 38.535 38.000 0.080 0.000 1.415 800 I HN 0.398 nan 8.210 nan 0.000 0.502 801 E N 7.458 127.750 120.200 0.153 0.000 2.081 801 E HA 0.647 4.970 4.350 -0.045 0.000 0.281 801 E C -0.688 175.950 176.600 0.064 0.000 0.986 801 E CA -0.191 56.272 56.400 0.106 0.000 0.796 801 E CB 1.840 31.607 29.700 0.112 0.000 1.085 801 E HN 0.475 nan 8.360 nan 0.000 0.398 802 I N 1.526 122.081 120.570 -0.025 0.000 2.984 802 I HA 0.670 4.813 4.170 -0.045 0.000 0.303 802 I C -1.053 174.995 176.117 -0.116 0.000 1.381 802 I CA -0.476 60.744 61.300 -0.133 0.000 0.988 802 I CB 2.234 40.172 38.000 -0.103 0.000 1.307 802 I HN 0.595 nan 8.210 nan 0.000 0.460 803 G N 0.754 109.464 108.800 -0.151 0.000 2.667 803 G HA2 0.438 4.372 3.960 -0.045 0.000 0.294 803 G HA3 0.438 4.372 3.960 -0.045 0.000 0.294 803 G C -0.409 174.420 174.900 -0.118 0.000 1.467 803 G CA 0.262 45.292 45.100 -0.117 0.000 0.852 803 G HN 0.627 nan 8.290 nan 0.000 0.521 804 T N -2.635 111.861 114.554 -0.096 0.000 3.040 804 T HA 0.448 4.771 4.350 -0.045 0.000 0.266 804 T C 0.667 175.329 174.700 -0.063 0.000 1.005 804 T CA 0.728 62.781 62.100 -0.080 0.000 0.906 804 T CB -0.075 68.751 68.868 -0.069 0.000 1.082 804 T HN 1.633 nan 8.240 nan 0.000 0.531 805 V N -1.988 117.888 119.914 -0.064 0.000 2.914 805 V HA 0.953 5.046 4.120 -0.045 0.000 0.314 805 V C 0.269 176.341 176.094 -0.037 0.000 1.084 805 V CA -0.186 62.088 62.300 -0.043 0.000 0.963 805 V CB 0.858 32.661 31.823 -0.033 0.000 1.025 805 V HN 0.974 nan 8.190 nan 0.000 0.432 806 G N 0.868 109.654 108.800 -0.023 0.000 2.746 806 G HA2 0.427 4.360 3.960 -0.045 0.000 0.685 806 G HA3 0.427 4.360 3.960 -0.045 0.000 0.685 806 G C 0.779 175.667 174.900 -0.021 0.000 1.350 806 G CA 0.135 45.226 45.100 -0.015 0.000 0.837 806 G HN 3.012 nan 8.290 nan 0.000 0.564 807 G N -0.328 108.465 108.800 -0.011 0.000 2.634 807 G HA2 0.136 4.069 3.960 -0.045 0.000 0.309 807 G HA3 0.136 4.069 3.960 -0.045 0.000 0.309 807 G C 1.948 176.843 174.900 -0.010 0.000 1.265 807 G CA 2.114 47.209 45.100 -0.009 0.000 0.998 807 G HN 2.530 nan 8.290 nan 0.000 0.551 808 G N -0.578 108.215 108.800 -0.012 0.000 2.679 808 G HA2 0.202 4.135 3.960 -0.045 0.000 0.212 808 G HA3 0.202 4.135 3.960 -0.045 0.000 0.212 808 G C 1.778 176.666 174.900 -0.019 0.000 1.137 808 G CA 2.133 47.228 45.100 -0.007 0.000 0.787 808 G HN 1.853 nan 8.290 nan 0.000 0.534 809 T N -1.829 112.705 114.554 -0.033 0.000 3.118 809 T HA 0.001 4.324 4.350 -0.045 0.000 0.260 809 T C 1.769 176.451 174.700 -0.030 0.000 1.139 809 T CA 0.601 62.678 62.100 -0.037 0.000 1.085 809 T CB -0.164 68.674 68.868 -0.050 0.000 0.934 809 T HN 0.098 nan 8.240 nan 0.000 0.518 810 N N 1.098 119.784 118.700 -0.024 0.000 2.467 810 N HA 0.202 4.915 4.740 -0.045 0.000 0.184 810 N C 0.243 175.732 175.510 -0.035 0.000 1.106 810 N CA 0.223 53.258 53.050 -0.025 0.000 0.892 810 N CB -0.124 38.352 38.487 -0.018 0.000 0.969 810 N HN 0.529 nan 8.380 nan 0.000 0.454 811 L N 0.517 121.720 121.223 -0.034 0.000 2.357 811 L HA 0.283 4.596 4.340 -0.045 0.000 0.273 811 L C 1.649 178.484 176.870 -0.058 0.000 1.080 811 L CA -0.511 54.297 54.840 -0.052 0.000 0.803 811 L CB 1.405 43.452 42.059 -0.020 0.000 1.174 811 L HN -0.131 nan 8.230 nan 0.000 0.443 812 L N 1.885 123.053 121.223 -0.090 0.000 2.056 812 L HA -0.071 4.242 4.340 -0.045 0.000 0.207 812 L C -0.419 176.418 176.870 -0.056 0.000 1.078 812 L CA 1.240 56.034 54.840 -0.078 0.000 0.749 812 L CB -1.297 40.700 42.059 -0.103 0.000 0.901 812 L HN 0.573 nan 8.230 nan 0.000 0.433 813 P HA -0.181 nan 4.420 nan 0.000 0.215 813 P C 1.419 178.711 177.300 -0.013 0.000 1.157 813 P CA 1.157 64.242 63.100 -0.026 0.000 0.868 813 P CB 0.079 31.776 31.700 -0.006 0.000 0.788 814 Q N -0.517 119.277 119.800 -0.010 0.000 2.124 814 Q HA -0.173 4.140 4.340 -0.045 0.000 0.202 814 Q C 2.280 178.270 176.000 -0.017 0.000 0.977 814 Q CA 1.538 57.335 55.803 -0.010 0.000 0.850 814 Q CB -0.770 27.962 28.738 -0.011 0.000 0.901 814 Q HN 0.398 nan 8.270 nan 0.000 0.429 815 Q N -0.898 118.888 119.800 -0.023 0.000 2.291 815 Q HA -0.032 4.281 4.340 -0.045 0.000 0.205 815 Q C 1.920 177.911 176.000 -0.015 0.000 0.970 815 Q CA 0.889 56.679 55.803 -0.022 0.000 0.876 815 Q CB -0.074 28.648 28.738 -0.027 0.000 0.935 815 Q HN 0.427 nan 8.270 nan 0.000 0.455 816 A N 0.069 122.880 122.820 -0.014 0.000 1.902 816 A HA -0.184 4.109 4.320 -0.045 0.000 0.217 816 A C 2.208 179.793 177.584 0.002 0.000 1.181 816 A CA 1.187 53.220 52.037 -0.007 0.000 0.623 816 A CB -0.754 18.241 19.000 -0.008 0.000 0.818 816 A HN 0.471 nan 8.150 nan 0.000 0.443 817 C N -0.963 118.339 119.300 0.003 0.000 2.450 817 C HA 0.079 4.512 4.460 -0.045 0.000 0.279 817 C C 2.578 177.574 174.990 0.009 0.000 1.335 817 C CA 0.726 59.750 59.018 0.010 0.000 1.749 817 C CB -1.410 26.336 27.740 0.010 0.000 1.963 817 C HN 0.615 nan 8.230 nan 0.000 0.501 818 L N 0.201 121.423 121.223 -0.003 0.000 2.141 818 L HA -0.182 4.131 4.340 -0.045 0.000 0.209 818 L C 2.724 179.600 176.870 0.011 0.000 1.094 818 L CA 1.375 56.211 54.840 -0.006 0.000 0.763 818 L CB -0.598 41.448 42.059 -0.021 0.000 0.908 818 L HN 0.443 nan 8.230 nan 0.000 0.437 819 Q N -0.735 119.072 119.800 0.012 0.000 2.172 819 Q HA -0.131 4.182 4.340 -0.045 0.000 0.200 819 Q C 2.358 178.378 176.000 0.034 0.000 0.964 819 Q CA 1.107 56.921 55.803 0.019 0.000 0.855 819 Q CB -0.010 28.733 28.738 0.008 0.000 0.918 819 Q HN 0.515 nan 8.270 nan 0.000 0.444 820 M N 0.209 119.831 119.600 0.037 0.000 2.082 820 M HA -0.232 4.221 4.480 -0.045 0.000 0.258 820 M C 1.853 178.210 176.300 0.095 0.000 1.069 820 M CA 1.558 56.890 55.300 0.052 0.000 1.102 820 M CB -0.241 32.390 32.600 0.051 0.000 1.336 820 M HN 0.220 nan 8.290 nan 0.000 0.404 821 L N -0.919 120.370 121.223 0.110 0.000 2.492 821 L HA 0.095 4.408 4.340 -0.045 0.000 0.223 821 L C 1.317 178.316 176.870 0.215 0.000 1.132 821 L CA 0.351 55.310 54.840 0.199 0.000 0.850 821 L CB -0.514 41.594 42.059 0.081 0.000 0.966 821 L HN 0.661 nan 8.230 nan 0.000 0.454 822 G N 0.526 109.397 108.800 0.118 0.000 2.147 822 G HA2 -0.259 3.674 3.960 -0.045 0.000 0.244 822 G HA3 -0.259 3.674 3.960 -0.045 0.000 0.244 822 G C 0.598 175.540 174.900 0.071 0.000 1.005 822 G CA 0.377 45.533 45.100 0.095 0.000 0.713 822 G HN 0.353 nan 8.290 nan 0.000 0.515 823 V N -3.099 116.841 119.914 0.043 0.000 3.253 823 V HA 0.491 4.584 4.120 -0.045 0.000 0.320 823 V C 0.711 176.799 176.094 -0.010 0.000 1.442 823 V CA 0.394 62.700 62.300 0.010 0.000 1.097 823 V CB 0.860 32.672 31.823 -0.018 0.000 1.008 823 V HN 0.411 nan 8.190 nan 0.000 0.463 824 Q N 2.024 121.822 119.800 -0.003 0.000 2.337 824 Q HA 0.468 4.781 4.340 -0.045 0.000 0.270 824 Q C 0.739 176.730 176.000 -0.015 0.000 1.002 824 Q CA 1.758 57.553 55.803 -0.013 0.000 0.888 824 Q CB 0.989 29.723 28.738 -0.008 0.000 1.222 824 Q HN 1.115 nan 8.270 nan 0.000 0.400 825 G N 2.533 111.319 108.800 -0.023 0.000 2.698 825 G HA2 -0.180 3.753 3.960 -0.045 0.000 0.233 825 G HA3 -0.180 3.753 3.960 -0.045 0.000 0.233 825 G C -0.623 174.261 174.900 -0.026 0.000 1.352 825 G CA -0.287 44.801 45.100 -0.021 0.000 0.879 825 G HN 1.022 nan 8.290 nan 0.000 0.567 826 A N -1.198 121.612 122.820 -0.017 0.000 2.371 826 A HA 0.527 4.820 4.320 -0.045 0.000 0.257 826 A C 0.888 178.466 177.584 -0.010 0.000 1.089 826 A CA 0.768 52.791 52.037 -0.023 0.000 0.794 826 A CB 0.679 19.683 19.000 0.007 0.000 1.029 826 A HN 2.365 nan 8.150 nan 0.000 0.488 827 C N 3.277 122.566 119.300 -0.018 0.000 2.256 827 C HA 0.481 4.914 4.460 -0.045 0.000 0.333 827 C C 1.306 176.306 174.990 0.017 0.000 1.183 827 C CA -0.720 58.297 59.018 -0.002 0.000 1.692 827 C CB -1.471 26.264 27.740 -0.008 0.000 2.274 827 C HN 0.973 nan 8.230 nan 0.000 0.509 828 K N 2.130 122.546 120.400 0.027 0.000 2.148 828 K HA -0.048 4.245 4.320 -0.045 0.000 0.204 828 K C 1.550 178.174 176.600 0.041 0.000 1.050 828 K CA 1.679 57.991 56.287 0.041 0.000 0.942 828 K CB 0.033 32.554 32.500 0.035 0.000 0.724 828 K HN 0.706 nan 8.250 nan 0.000 0.446 829 D N -0.067 120.351 120.400 0.030 0.000 2.224 829 D HA -0.076 4.538 4.640 -0.045 0.000 0.205 829 D C 0.085 176.404 176.300 0.032 0.000 0.965 829 D CA 0.930 54.947 54.000 0.029 0.000 0.852 829 D CB 0.107 40.920 40.800 0.022 0.000 0.947 829 D HN 0.038 nan 8.370 nan 0.000 0.494 830 N N 0.047 118.765 118.700 0.030 0.000 2.839 830 N HA 0.142 4.855 4.740 -0.045 0.000 0.230 830 N C -2.934 172.586 175.510 0.016 0.000 1.388 830 N CA -1.241 51.827 53.050 0.029 0.000 0.747 830 N CB 1.264 39.763 38.487 0.020 0.000 1.411 830 N HN -0.276 nan 8.380 nan 0.000 0.556 831 P HA 0.118 nan 4.420 nan 0.000 0.258 831 P C 0.854 178.097 177.300 -0.095 0.000 1.172 831 P CA 1.218 64.304 63.100 -0.024 0.000 0.762 831 P CB 0.308 32.069 31.700 0.102 0.000 0.764 832 G N 3.066 111.777 108.800 -0.147 0.000 2.195 832 G HA2 -0.250 3.683 3.960 -0.045 0.000 0.224 832 G HA3 -0.250 3.683 3.960 -0.045 0.000 0.224 832 G C 1.068 175.923 174.900 -0.076 0.000 0.990 832 G CA 0.245 45.265 45.100 -0.133 0.000 0.639 832 G HN 0.494 nan 8.290 nan 0.000 0.514 833 E N 0.779 120.949 120.200 -0.051 0.000 2.216 833 E HA 0.073 4.396 4.350 -0.045 0.000 0.192 833 E C 2.241 178.824 176.600 -0.030 0.000 0.988 833 E CA 1.369 57.752 56.400 -0.028 0.000 0.834 833 E CB -0.176 29.519 29.700 -0.009 0.000 0.772 833 E HN 0.466 nan 8.360 nan 0.000 0.479 834 N N -0.142 118.534 118.700 -0.040 0.000 2.171 834 N HA -0.038 4.675 4.740 -0.045 0.000 0.184 834 N C 1.434 176.909 175.510 -0.058 0.000 1.021 834 N CA 1.350 54.376 53.050 -0.039 0.000 0.854 834 N CB -0.367 38.097 38.487 -0.038 0.000 0.994 834 N HN 0.231 nan 8.380 nan 0.000 0.426 835 A N 1.018 123.795 122.820 -0.072 0.000 1.930 835 A HA -0.039 4.254 4.320 -0.045 0.000 0.217 835 A C 2.231 179.775 177.584 -0.066 0.000 1.175 835 A CA 0.944 52.934 52.037 -0.079 0.000 0.627 835 A CB -0.267 18.679 19.000 -0.089 0.000 0.815 835 A HN 0.189 nan 8.150 nan 0.000 0.443 836 R N -1.085 119.382 120.500 -0.056 0.000 2.066 836 R HA -0.149 4.164 4.340 -0.045 0.000 0.232 836 R C 2.482 178.751 176.300 -0.053 0.000 1.131 836 R CA 1.586 57.659 56.100 -0.045 0.000 0.955 836 R CB -0.276 30.004 30.300 -0.033 0.000 0.851 836 R HN 0.589 nan 8.270 nan 0.000 0.432 837 Q N 0.942 120.710 119.800 -0.054 0.000 2.096 837 Q HA -0.164 4.149 4.340 -0.045 0.000 0.204 837 Q C 1.851 177.766 176.000 -0.142 0.000 0.982 837 Q CA 1.434 57.191 55.803 -0.077 0.000 0.850 837 Q CB -0.269 28.446 28.738 -0.038 0.000 0.901 837 Q HN 0.234 nan 8.270 nan 0.000 0.422 838 L N -0.061 121.091 121.223 -0.117 0.000 2.093 838 L HA 0.040 4.353 4.340 -0.045 0.000 0.208 838 L C 2.051 178.860 176.870 -0.102 0.000 1.085 838 L CA 2.094 56.856 54.840 -0.130 0.000 0.755 838 L CB -1.125 40.872 42.059 -0.103 0.000 0.904 838 L HN 0.252 nan 8.230 nan 0.000 0.435 839 A N -0.412 122.366 122.820 -0.069 0.000 1.877 839 A HA -0.211 4.082 4.320 -0.045 0.000 0.216 839 A C 2.405 179.957 177.584 -0.053 0.000 1.186 839 A CA 1.667 53.684 52.037 -0.034 0.000 0.620 839 A CB -0.541 18.447 19.000 -0.021 0.000 0.822 839 A HN 0.471 nan 8.150 nan 0.000 0.443 840 R N -0.636 119.817 120.500 -0.078 0.000 2.103 840 R HA -0.133 4.180 4.340 -0.045 0.000 0.242 840 R C 1.993 178.214 176.300 -0.132 0.000 1.142 840 R CA 1.753 57.801 56.100 -0.087 0.000 0.960 840 R CB -0.580 29.673 30.300 -0.079 0.000 0.858 840 R HN 0.595 nan 8.270 nan 0.000 0.439 841 I N 0.160 120.597 120.570 -0.222 0.000 2.315 841 I HA -0.237 3.907 4.170 -0.045 0.000 0.248 841 I C 2.272 178.306 176.117 -0.140 0.000 1.117 841 I CA 0.948 62.075 61.300 -0.288 0.000 1.404 841 I CB -0.146 37.578 38.000 -0.460 0.000 1.071 841 I HN -0.026 nan 8.210 nan 0.000 0.419 842 V N -0.117 119.748 119.914 -0.082 0.000 2.358 842 V HA -0.338 3.755 4.120 -0.045 0.000 0.246 842 V C 2.538 178.609 176.094 -0.038 0.000 1.047 842 V CA 1.896 64.180 62.300 -0.026 0.000 1.035 842 V CB -0.405 31.446 31.823 0.046 0.000 0.658 842 V HN 0.637 nan 8.190 nan 0.000 0.452 843 C N 0.680 119.956 119.300 -0.041 0.000 2.440 843 C HA -0.024 4.410 4.460 -0.045 0.000 0.278 843 C C 2.912 177.877 174.990 -0.041 0.000 1.295 843 C CA 0.910 59.906 59.018 -0.037 0.000 1.738 843 C CB -1.457 26.265 27.740 -0.030 0.000 1.987 843 C HN 0.638 nan 8.230 nan 0.000 0.492 844 G N -0.634 108.139 108.800 -0.045 0.000 2.394 844 G HA2 -0.118 3.816 3.960 -0.045 0.000 0.215 844 G HA3 -0.118 3.816 3.960 -0.045 0.000 0.215 844 G C 1.762 176.647 174.900 -0.026 0.000 1.165 844 G CA 1.505 46.587 45.100 -0.031 0.000 0.784 844 G HN 0.532 nan 8.290 nan 0.000 0.535 845 T N 0.784 115.318 114.554 -0.033 0.000 2.904 845 T HA -0.039 4.284 4.350 -0.045 0.000 0.267 845 T C 2.473 177.146 174.700 -0.045 0.000 1.059 845 T CA 0.855 62.941 62.100 -0.025 0.000 1.137 845 T CB -0.032 68.823 68.868 -0.022 0.000 0.879 845 T HN 0.052 nan 8.240 nan 0.000 0.467 846 V N 1.572 121.447 119.914 -0.064 0.000 2.358 846 V HA -0.128 3.965 4.120 -0.045 0.000 0.246 846 V C 2.418 178.461 176.094 -0.084 0.000 1.047 846 V CA 1.572 63.811 62.300 -0.102 0.000 1.035 846 V CB -0.506 31.260 31.823 -0.095 0.000 0.658 846 V HN 0.481 nan 8.190 nan 0.000 0.452 847 M N -0.200 119.368 119.600 -0.054 0.000 2.117 847 M HA -0.160 4.293 4.480 -0.045 0.000 0.262 847 M C 2.171 178.455 176.300 -0.027 0.000 1.065 847 M CA 2.096 57.369 55.300 -0.044 0.000 1.114 847 M CB -0.279 32.291 32.600 -0.049 0.000 1.361 847 M HN 0.354 nan 8.290 nan 0.000 0.408 848 A N 0.194 123.004 122.820 -0.016 0.000 1.883 848 A HA -0.118 4.175 4.320 -0.045 0.000 0.217 848 A C 2.273 179.874 177.584 0.028 0.000 1.186 848 A CA 2.016 54.057 52.037 0.006 0.000 0.624 848 A CB -1.772 17.237 19.000 0.014 0.000 0.822 848 A HN 0.630 nan 8.150 nan 0.000 0.444 849 G N -0.662 108.148 108.800 0.017 0.000 2.418 849 G HA2 -0.201 3.732 3.960 -0.045 0.000 0.217 849 G HA3 -0.201 3.732 3.960 -0.045 0.000 0.217 849 G C 1.391 176.409 174.900 0.196 0.000 1.158 849 G CA 0.981 46.136 45.100 0.090 0.000 0.771 849 G HN 0.518 nan 8.290 nan 0.000 0.545 850 E N 0.255 120.486 120.200 0.053 0.000 2.110 850 E HA -0.020 4.304 4.350 -0.045 0.000 0.193 850 E C 2.596 179.241 176.600 0.076 0.000 0.988 850 E CA 0.255 56.705 56.400 0.083 0.000 0.804 850 E CB -0.281 29.430 29.700 0.017 0.000 0.745 850 E HN 0.405 nan 8.360 nan 0.000 0.458 851 L N 0.537 121.787 121.223 0.045 0.000 2.017 851 L HA -0.186 4.127 4.340 -0.045 0.000 0.208 851 L C 2.687 179.581 176.870 0.039 0.000 1.073 851 L CA 1.287 56.144 54.840 0.029 0.000 0.745 851 L CB -0.287 41.780 42.059 0.014 0.000 0.894 851 L HN 0.129 nan 8.230 nan 0.000 0.432 852 S N -0.345 115.390 115.700 0.058 0.000 2.357 852 S HA -0.165 4.278 4.470 -0.045 0.000 0.221 852 S C 1.856 176.476 174.600 0.032 0.000 1.031 852 S CA 1.117 59.346 58.200 0.048 0.000 0.982 852 S CB -0.186 63.048 63.200 0.057 0.000 0.853 852 S HN 0.301 nan 8.310 nan 0.000 0.458 853 L N 1.673 122.919 121.223 0.038 0.000 2.046 853 L HA 0.087 4.400 4.340 -0.045 0.000 0.208 853 L C 2.195 179.052 176.870 -0.022 0.000 1.077 853 L CA 1.873 56.688 54.840 -0.040 0.000 0.747 853 L CB -0.696 41.261 42.059 -0.171 0.000 0.896 853 L HN 0.303 nan 8.230 nan 0.000 0.432 854 M N -0.709 118.899 119.600 0.014 0.000 2.229 854 M HA -0.067 4.386 4.480 -0.045 0.000 0.264 854 M C 2.358 178.647 176.300 -0.019 0.000 1.063 854 M CA 1.488 56.789 55.300 0.001 0.000 1.114 854 M CB -1.496 31.116 32.600 0.020 0.000 1.387 854 M HN 0.457 nan 8.290 nan 0.000 0.420 855 A N 0.300 123.115 122.820 -0.009 0.000 1.898 855 A HA 0.044 4.337 4.320 -0.045 0.000 0.216 855 A C 2.428 179.980 177.584 -0.054 0.000 1.181 855 A CA 1.893 53.920 52.037 -0.016 0.000 0.620 855 A CB -0.797 18.209 19.000 0.010 0.000 0.819 855 A HN 0.456 nan 8.150 nan 0.000 0.442 856 A N -0.393 122.401 122.820 -0.043 0.000 1.930 856 A HA 0.012 4.305 4.320 -0.045 0.000 0.217 856 A C 2.145 179.580 177.584 -0.249 0.000 1.175 856 A CA 1.425 53.412 52.037 -0.083 0.000 0.627 856 A CB -0.516 18.502 19.000 0.030 0.000 0.815 856 A HN 0.462 nan 8.150 nan 0.000 0.443 857 L N -1.055 120.082 121.223 -0.144 0.000 2.109 857 L HA -0.097 4.216 4.340 -0.045 0.000 0.207 857 L C 2.992 179.773 176.870 -0.150 0.000 1.086 857 L CA 0.881 55.640 54.840 -0.135 0.000 0.760 857 L CB -0.389 41.625 42.059 -0.075 0.000 0.910 857 L HN 0.418 nan 8.230 nan 0.000 0.437 858 A N -0.187 122.558 122.820 -0.126 0.000 2.014 858 A HA -0.007 4.286 4.320 -0.045 0.000 0.218 858 A C 2.381 179.885 177.584 -0.134 0.000 1.163 858 A CA 1.391 53.369 52.037 -0.098 0.000 0.652 858 A CB -0.421 18.545 19.000 -0.057 0.000 0.808 858 A HN 0.367 nan 8.150 nan 0.000 0.449 859 A N -1.684 120.994 122.820 -0.236 0.000 2.123 859 A HA 0.425 4.718 4.320 -0.045 0.000 0.214 859 A C 1.542 178.919 177.584 -0.344 0.000 1.152 859 A CA 1.192 53.076 52.037 -0.254 0.000 0.728 859 A CB -0.564 18.306 19.000 -0.217 0.000 0.814 859 A HN 1.867 nan 8.150 nan 0.000 0.464 860 G N -0.089 108.428 108.800 -0.472 0.000 2.427 860 G HA2 -0.054 3.879 3.960 -0.045 0.000 0.193 860 G HA3 -0.054 3.879 3.960 -0.045 0.000 0.193 860 G C -0.325 174.534 174.900 -0.067 0.000 1.086 860 G CA -0.017 44.956 45.100 -0.211 0.000 0.818 860 G HN 0.752 nan 8.290 nan 0.000 0.490 861 H N 0.000 119.062 119.070 -0.014 0.000 2.539 861 H HA 0.000 4.529 4.556 -0.044 0.000 0.296 861 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 861 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 861 H HN 0.000 nan 8.280 nan 0.000 0.496