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 2q6b_1_D DATA FIRST_RESID 442 DATA SEQUENCE PRPNEECLQX XXXXXXGAKF LSDAEIIQLV NAKHIPAYKL ETLIETHERG DATA SEQUENCE VSIRRQLLSK KLSEPSSLQY LPYRDYNYSL VMGACCENVI GYMPIPVGVA DATA SEQUENCE GPLCLDEKEF QVPMATTEGC LVASTNRGCR AIGLGGGASS RVLADGMTRG DATA SEQUENCE PVVRLPRACD SAEVKAWLET SEGFAVIKEA FDSTSRFARL QKLHTSIAGR DATA SEQUENCE NLYIRFQSRS GDAMGMNMIS KGTEKALSKL HEYFPEMQIL AVSGNYCTDK DATA SEQUENCE KPAAINWIEG RGKSVVCEAV IPAKVVREVL KTTTEAMIEV NINKNLVGSA DATA SEQUENCE MAGSIGGYNA HAANIVTAIY IACGQDAAQN VGSSNCITLM EASGPTNEDL DATA SEQUENCE YISCTMPSIE IGTVGGGTNL LPQQACLQML GVQGACKDNP GENARQLARI DATA SEQUENCE VCGTVMAGEL SLMAALAAGH LVKSH 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 442 P HA 0.000 nan 4.420 nan 0.000 0.216 442 P C 0.000 177.303 177.300 0.005 0.000 1.155 442 P CA 0.000 63.103 63.100 0.005 0.000 0.800 442 P CB 0.000 31.703 31.700 0.005 0.000 0.726 443 R N 2.004 122.507 120.500 0.005 0.000 2.615 443 R HA 0.630 4.970 4.340 0.000 0.000 0.270 443 R C -1.834 174.471 176.300 0.007 0.000 1.081 443 R CA -1.043 55.060 56.100 0.004 0.000 1.154 443 R CB -0.253 30.047 30.300 0.001 0.000 1.063 443 R HN 0.271 nan 8.270 nan 0.000 0.519 444 P HA 0.051 nan 4.420 nan 0.000 0.274 444 P C -0.252 177.060 177.300 0.020 0.000 1.264 444 P CA -0.275 62.836 63.100 0.018 0.000 0.795 444 P CB 0.496 32.207 31.700 0.019 0.000 1.064 445 N N 0.166 118.893 118.700 0.045 0.000 2.398 445 N HA -0.055 4.685 4.740 0.000 0.000 0.188 445 N C 0.859 176.384 175.510 0.025 0.000 1.122 445 N CA 0.346 53.431 53.050 0.058 0.000 0.866 445 N CB 0.186 38.784 38.487 0.186 0.000 0.970 445 N HN 0.419 nan 8.380 nan 0.000 0.462 446 E N 1.117 121.337 120.200 0.033 0.000 2.051 446 E HA -0.113 4.237 4.350 0.000 0.000 0.189 446 E C 1.470 178.053 176.600 -0.029 0.000 0.979 446 E CA 0.676 57.090 56.400 0.024 0.000 0.803 446 E CB -0.279 29.440 29.700 0.032 0.000 0.761 446 E HN 0.451 nan 8.360 nan 0.000 0.451 447 E N 0.085 120.270 120.200 -0.025 0.000 2.358 447 E HA -0.064 4.286 4.350 0.000 0.000 0.195 447 E C 1.343 177.917 176.600 -0.043 0.000 1.010 447 E CA 0.331 56.715 56.400 -0.027 0.000 0.856 447 E CB 0.071 29.762 29.700 -0.015 0.000 0.795 447 E HN 0.125 nan 8.360 nan 0.000 0.504 448 C N 0.380 119.636 119.300 -0.073 0.000 2.472 448 C HA 0.058 4.519 4.460 0.000 0.000 0.278 448 C C 2.254 177.169 174.990 -0.125 0.000 1.447 448 C CA -0.069 58.899 59.018 -0.083 0.000 1.773 448 C CB -0.970 26.717 27.740 -0.089 0.000 1.793 448 C HN 0.475 nan 8.230 nan 0.000 0.544 449 L N 0.366 121.486 121.223 -0.171 0.000 2.079 449 L HA -0.174 4.166 4.340 0.000 0.000 0.210 449 L C 1.588 178.415 176.870 -0.073 0.000 1.081 449 L CA 1.256 55.999 54.840 -0.162 0.000 0.752 449 L CB -0.365 41.608 42.059 -0.143 0.000 0.896 449 L HN 0.410 nan 8.230 nan 0.000 0.433 459 A N 0.451 123.138 122.820 -0.221 0.000 2.119 459 A HA 0.291 4.611 4.320 0.000 0.000 0.216 459 A C 1.905 179.379 177.584 -0.184 0.000 1.152 459 A CA 2.044 53.988 52.037 -0.155 0.000 0.708 459 A CB -0.277 18.654 19.000 -0.114 0.000 0.805 459 A HN 0.346 nan 8.150 nan 0.000 0.460 460 K N -0.820 119.380 120.400 -0.333 0.000 2.211 460 K HA -0.027 4.293 4.320 0.000 0.000 0.203 460 K C 1.176 177.687 176.600 -0.148 0.000 1.050 460 K CA 1.137 57.258 56.287 -0.278 0.000 0.945 460 K CB -0.247 32.041 32.500 -0.354 0.000 0.732 460 K HN 0.596 nan 8.250 nan 0.000 0.451 461 F N 1.022 120.963 119.950 -0.016 0.000 2.367 461 F HA 0.023 4.550 4.527 0.000 0.000 0.298 461 F C 0.704 176.494 175.800 -0.016 0.000 1.094 461 F CA -0.368 57.623 58.000 -0.015 0.000 1.409 461 F CB 0.079 39.069 39.000 -0.017 0.000 1.064 461 F HN -0.154 nan 8.300 nan 0.000 0.528 462 L N 0.486 121.783 121.223 0.124 0.000 2.397 462 L HA 0.165 4.506 4.340 0.000 0.000 0.271 462 L C 0.587 177.480 176.870 0.038 0.000 1.148 462 L CA -0.455 54.423 54.840 0.063 0.000 0.825 462 L CB 0.757 42.830 42.059 0.022 0.000 1.117 462 L HN -0.069 nan 8.230 nan 0.000 0.456 463 S N 0.720 116.440 115.700 0.032 0.000 2.641 463 S HA 0.047 4.517 4.470 0.000 0.000 0.261 463 S C 0.644 175.251 174.600 0.010 0.000 1.257 463 S CA -0.762 57.452 58.200 0.023 0.000 0.983 463 S CB 0.839 64.052 63.200 0.022 0.000 0.990 463 S HN 0.608 nan 8.310 nan 0.000 0.572 464 D N 1.370 121.776 120.400 0.009 0.000 2.117 464 D HA -0.044 4.596 4.640 0.000 0.000 0.198 464 D C 1.958 178.256 176.300 -0.002 0.000 0.982 464 D CA 1.384 55.386 54.000 0.002 0.000 0.828 464 D CB -0.496 40.308 40.800 0.006 0.000 0.967 464 D HN 0.530 nan 8.370 nan 0.000 0.464 465 A N 0.484 123.305 122.820 0.001 0.000 2.067 465 A HA -0.132 4.189 4.320 0.000 0.000 0.219 465 A C 2.039 179.623 177.584 0.000 0.000 1.158 465 A CA 1.182 53.219 52.037 -0.000 0.000 0.661 465 A CB -0.269 18.733 19.000 0.002 0.000 0.801 465 A HN 0.060 nan 8.150 nan 0.000 0.452 466 E N -0.183 120.018 120.200 0.002 0.000 2.072 466 E HA -0.071 4.279 4.350 0.000 0.000 0.190 466 E C 1.776 178.373 176.600 -0.005 0.000 0.982 466 E CA 0.978 57.378 56.400 0.001 0.000 0.803 466 E CB -0.088 29.614 29.700 0.003 0.000 0.755 466 E HN 0.519 nan 8.360 nan 0.000 0.453 467 I N 0.463 121.027 120.570 -0.010 0.000 2.439 467 I HA -0.162 4.008 4.170 0.000 0.000 0.251 467 I C 2.049 178.156 176.117 -0.015 0.000 1.139 467 I CA 1.088 62.378 61.300 -0.018 0.000 1.438 467 I CB -0.601 37.385 38.000 -0.023 0.000 1.085 467 I HN 0.182 nan 8.210 nan 0.000 0.427 468 I N 0.261 120.824 120.570 -0.013 0.000 2.439 468 I HA -0.231 3.939 4.170 0.000 0.000 0.251 468 I C 2.486 178.599 176.117 -0.005 0.000 1.139 468 I CA 0.817 62.109 61.300 -0.013 0.000 1.438 468 I CB -0.254 37.737 38.000 -0.015 0.000 1.085 468 I HN 0.234 nan 8.210 nan 0.000 0.427 469 Q N 0.108 119.909 119.800 0.002 0.000 2.297 469 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 469 Q C 2.262 178.278 176.000 0.028 0.000 0.962 469 Q CA 1.106 56.917 55.803 0.012 0.000 0.879 469 Q CB -0.009 28.739 28.738 0.017 0.000 0.947 469 Q HN 0.429 nan 8.270 nan 0.000 0.462 470 L N -0.501 120.737 121.223 0.025 0.000 2.156 470 L HA -0.112 4.228 4.340 0.000 0.000 0.208 470 L C 2.222 179.108 176.870 0.027 0.000 1.095 470 L CA 0.795 55.662 54.840 0.046 0.000 0.770 470 L CB -0.273 41.794 42.059 0.014 0.000 0.914 470 L HN -0.037 nan 8.230 nan 0.000 0.439 471 V N -0.556 119.359 119.914 0.001 0.000 2.379 471 V HA -0.225 3.895 4.120 0.000 0.000 0.245 471 V C 1.697 177.785 176.094 -0.010 0.000 1.044 471 V CA 1.939 64.231 62.300 -0.013 0.000 1.036 471 V CB -0.649 31.162 31.823 -0.021 0.000 0.664 471 V HN 0.515 nan 8.190 nan 0.000 0.453 472 N N 0.121 118.818 118.700 -0.005 0.000 2.467 472 N HA 0.107 4.847 4.740 0.000 0.000 0.184 472 N C 1.386 176.892 175.510 -0.007 0.000 1.106 472 N CA 0.788 53.834 53.050 -0.007 0.000 0.892 472 N CB -0.000 38.483 38.487 -0.006 0.000 0.969 472 N HN 0.468 nan 8.380 nan 0.000 0.454 473 A N 0.743 123.563 122.820 0.000 0.000 2.303 473 A HA 0.137 4.457 4.320 0.000 0.000 0.217 473 A C 0.491 178.050 177.584 -0.042 0.000 1.205 473 A CA -0.078 51.951 52.037 -0.013 0.000 0.875 473 A CB 0.126 19.136 19.000 0.017 0.000 0.910 473 A HN 0.132 nan 8.150 nan 0.000 0.501 474 K N -0.623 119.764 120.400 -0.021 0.000 3.129 474 K HA -0.248 4.072 4.320 0.000 0.000 0.273 474 K C 0.564 177.144 176.600 -0.034 0.000 1.123 474 K CA 0.841 57.108 56.287 -0.034 0.000 0.800 474 K CB -1.917 30.556 32.500 -0.045 0.000 1.238 474 K HN 0.647 nan 8.250 nan 0.000 0.492 475 H N 0.251 119.297 119.070 -0.041 0.000 2.276 475 H HA 0.110 4.667 4.556 0.000 0.000 0.301 475 H C 0.841 176.135 175.328 -0.056 0.000 1.073 475 H CA 1.440 57.465 56.048 -0.039 0.000 1.311 475 H CB 0.223 29.967 29.762 -0.031 0.000 1.379 475 H HN 0.406 nan 8.280 nan 0.000 0.494 476 I N 1.817 122.434 120.570 0.077 0.000 2.404 476 I HA 0.264 4.434 4.170 0.000 0.000 0.293 476 I C -2.258 173.787 176.117 -0.120 0.000 0.992 476 I CA -2.246 59.032 61.300 -0.037 0.000 1.149 476 I CB 1.996 39.964 38.000 -0.053 0.000 1.315 476 I HN -0.040 nan 8.210 nan 0.000 0.446 477 P HA 0.093 nan 4.420 nan 0.000 0.270 477 P C 0.044 177.118 177.300 -0.377 0.000 1.227 477 P CA -0.112 62.750 63.100 -0.397 0.000 0.788 477 P CB 0.697 31.873 31.700 -0.874 0.000 0.926 478 A N 1.484 124.145 122.820 -0.264 0.000 1.930 478 A HA -0.190 4.130 4.320 0.000 0.000 0.217 478 A C 1.868 179.400 177.584 -0.086 0.000 1.175 478 A CA 1.538 53.503 52.037 -0.119 0.000 0.627 478 A CB -1.728 17.259 19.000 -0.021 0.000 0.815 478 A HN 0.759 nan 8.150 nan 0.000 0.443 479 Y N -1.170 119.130 120.300 0.000 0.000 2.509 479 Y HA 0.168 4.719 4.550 0.000 0.000 0.293 479 Y C 1.272 177.171 175.900 -0.000 0.000 1.133 479 Y CA 0.985 59.085 58.100 0.000 0.000 1.283 479 Y CB -0.161 38.300 38.460 0.001 0.000 1.001 479 Y HN 0.081 nan 8.280 nan 0.000 0.555 480 K N 0.885 121.167 120.400 -0.196 0.000 2.577 480 K HA 0.284 4.604 4.320 0.000 0.000 0.210 480 K C 0.320 176.878 176.600 -0.070 0.000 1.048 480 K CA 0.022 56.256 56.287 -0.089 0.000 1.188 480 K CB 0.196 32.596 32.500 -0.166 0.000 0.910 480 K HN 0.441 nan 8.250 nan 0.000 0.483 481 L N -0.042 121.151 121.223 -0.050 0.000 2.766 481 L HA 0.077 4.417 4.340 0.000 0.000 0.242 481 L C 1.173 178.028 176.870 -0.024 0.000 1.136 481 L CA 0.208 55.022 54.840 -0.043 0.000 0.933 481 L CB 0.546 42.575 42.059 -0.050 0.000 1.241 481 L HN 0.047 nan 8.230 nan 0.000 0.522 482 E N -0.326 119.873 120.200 -0.001 0.000 2.051 482 E HA -0.099 4.251 4.350 0.000 0.000 0.189 482 E C 1.865 178.462 176.600 -0.005 0.000 0.979 482 E CA 1.613 58.018 56.400 0.008 0.000 0.803 482 E CB -0.013 29.707 29.700 0.034 0.000 0.761 482 E HN 0.174 nan 8.360 nan 0.000 0.451 483 T N 0.546 115.098 114.554 -0.003 0.000 3.067 483 T HA 0.041 4.391 4.350 0.000 0.000 0.261 483 T C 1.551 176.228 174.700 -0.038 0.000 1.110 483 T CA 0.158 62.249 62.100 -0.015 0.000 1.113 483 T CB 0.014 68.882 68.868 0.001 0.000 0.917 483 T HN -0.063 nan 8.240 nan 0.000 0.499 484 L N 0.669 121.868 121.223 -0.041 0.000 2.044 484 L HA 0.233 4.574 4.340 0.000 0.000 0.205 484 L C 0.752 177.577 176.870 -0.075 0.000 1.075 484 L CA 1.193 56.000 54.840 -0.056 0.000 0.747 484 L CB -0.355 41.672 42.059 -0.053 0.000 0.903 484 L HN 0.253 nan 8.230 nan 0.000 0.435 485 I N -0.159 120.367 120.570 -0.073 0.000 2.452 485 I HA -0.035 4.135 4.170 0.000 0.000 0.287 485 I C 1.326 177.373 176.117 -0.116 0.000 1.079 485 I CA 0.023 61.271 61.300 -0.086 0.000 1.387 485 I CB 1.107 39.066 38.000 -0.069 0.000 1.404 485 I HN 0.113 nan 8.210 nan 0.000 0.522 486 E N 3.282 123.405 120.200 -0.127 0.000 2.021 486 E HA -0.097 4.253 4.350 0.000 0.000 0.189 486 E C 0.965 177.430 176.600 -0.224 0.000 0.980 486 E CA 0.759 57.065 56.400 -0.157 0.000 0.803 486 E CB 0.160 29.786 29.700 -0.124 0.000 0.766 486 E HN 0.631 nan 8.360 nan 0.000 0.449 487 T N -0.877 113.588 114.554 -0.147 0.000 2.870 487 T HA 0.011 4.361 4.350 0.000 0.000 0.300 487 T C 0.522 175.163 174.700 -0.098 0.000 0.989 487 T CA 0.132 62.168 62.100 -0.107 0.000 1.139 487 T CB 0.473 69.329 68.868 -0.020 0.000 0.920 487 T HN 0.238 nan 8.240 nan 0.000 0.537 488 H N 2.129 121.234 119.070 0.059 0.000 2.363 488 H HA 0.073 4.629 4.556 0.000 0.000 0.301 488 H C 2.184 177.538 175.328 0.044 0.000 1.074 488 H CA 1.734 57.819 56.048 0.062 0.000 1.354 488 H CB 0.257 30.105 29.762 0.142 0.000 1.397 488 H HN 0.792 nan 8.280 nan 0.000 0.516 489 E N 0.821 121.183 120.200 0.270 0.000 2.153 489 E HA -0.179 4.171 4.350 0.000 0.000 0.194 489 E C 2.243 178.957 176.600 0.190 0.000 0.988 489 E CA 0.528 57.092 56.400 0.272 0.000 0.811 489 E CB 0.172 30.057 29.700 0.308 0.000 0.746 489 E HN 0.271 nan 8.360 nan 0.000 0.466 490 R N -0.430 120.140 120.500 0.117 0.000 2.119 490 R HA -0.046 4.294 4.340 0.000 0.000 0.222 490 R C 2.228 178.541 176.300 0.021 0.000 1.088 490 R CA 1.043 57.187 56.100 0.074 0.000 0.984 490 R CB -0.240 30.084 30.300 0.039 0.000 0.884 490 R HN 0.236 nan 8.270 nan 0.000 0.447 491 G N -0.064 108.736 108.800 -0.000 0.000 2.422 491 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 491 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 491 G C 1.345 176.206 174.900 -0.066 0.000 1.140 491 G CA 0.549 45.631 45.100 -0.031 0.000 0.775 491 G HN 0.183 nan 8.290 nan 0.000 0.545 492 V N 0.643 120.500 119.914 -0.095 0.000 2.453 492 V HA -0.127 3.993 4.120 0.000 0.000 0.247 492 V C 2.981 178.953 176.094 -0.204 0.000 1.048 492 V CA 2.011 64.206 62.300 -0.175 0.000 1.049 492 V CB -0.036 31.622 31.823 -0.276 0.000 0.672 492 V HN 0.482 nan 8.190 nan 0.000 0.457 493 S N -0.247 115.381 115.700 -0.120 0.000 2.368 493 S HA -0.133 4.337 4.470 0.000 0.000 0.225 493 S C 1.929 176.444 174.600 -0.141 0.000 1.030 493 S CA 1.591 59.685 58.200 -0.176 0.000 0.999 493 S CB -0.298 62.936 63.200 0.057 0.000 0.844 493 S HN 0.517 nan 8.310 nan 0.000 0.459 494 I N 0.778 121.299 120.570 -0.083 0.000 2.353 494 I HA -0.076 4.094 4.170 0.000 0.000 0.248 494 I C 2.798 178.866 176.117 -0.082 0.000 1.119 494 I CA 1.049 62.309 61.300 -0.067 0.000 1.417 494 I CB -0.274 37.699 38.000 -0.045 0.000 1.078 494 I HN 0.277 nan 8.210 nan 0.000 0.421 495 R N 0.949 121.392 120.500 -0.095 0.000 2.096 495 R HA -0.143 4.197 4.340 0.000 0.000 0.235 495 R C 2.402 178.636 176.300 -0.110 0.000 1.127 495 R CA 1.350 57.396 56.100 -0.090 0.000 0.968 495 R CB -0.029 30.218 30.300 -0.088 0.000 0.861 495 R HN 0.251 nan 8.270 nan 0.000 0.440 496 R N -0.266 120.135 120.500 -0.165 0.000 2.092 496 R HA -0.099 4.242 4.340 0.000 0.000 0.231 496 R C 2.398 178.618 176.300 -0.134 0.000 1.119 496 R CA 1.639 57.628 56.100 -0.184 0.000 0.970 496 R CB -0.089 30.017 30.300 -0.323 0.000 0.864 496 R HN 0.366 nan 8.270 nan 0.000 0.440 497 Q N 0.315 120.045 119.800 -0.117 0.000 2.083 497 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 497 Q C 2.170 178.135 176.000 -0.059 0.000 0.969 497 Q CA 1.067 56.823 55.803 -0.079 0.000 0.838 497 Q CB 0.014 28.714 28.738 -0.063 0.000 0.900 497 Q HN 0.319 nan 8.270 nan 0.000 0.436 498 L N 0.159 121.348 121.223 -0.057 0.000 2.046 498 L HA -0.204 4.136 4.340 0.000 0.000 0.208 498 L C 2.319 179.165 176.870 -0.041 0.000 1.077 498 L CA 0.601 55.416 54.840 -0.043 0.000 0.747 498 L CB -0.363 41.672 42.059 -0.040 0.000 0.896 498 L HN 0.267 nan 8.230 nan 0.000 0.432 499 L N -0.915 120.277 121.223 -0.052 0.000 2.131 499 L HA -0.152 4.188 4.340 0.000 0.000 0.210 499 L C 2.530 179.374 176.870 -0.042 0.000 1.092 499 L CA 1.609 56.421 54.840 -0.046 0.000 0.759 499 L CB -0.424 41.602 42.059 -0.056 0.000 0.903 499 L HN 0.069 nan 8.230 nan 0.000 0.435 500 S N -0.405 115.265 115.700 -0.050 0.000 2.382 500 S HA -0.119 4.352 4.470 0.000 0.000 0.228 500 S C 1.705 176.286 174.600 -0.031 0.000 1.027 500 S CA 1.070 59.243 58.200 -0.044 0.000 0.991 500 S CB -0.235 62.934 63.200 -0.051 0.000 0.823 500 S HN 0.402 nan 8.310 nan 0.000 0.469 501 K N 1.324 121.707 120.400 -0.029 0.000 2.486 501 K HA 0.132 4.452 4.320 0.000 0.000 0.194 501 K C 1.282 177.871 176.600 -0.018 0.000 1.033 501 K CA 0.489 56.763 56.287 -0.022 0.000 1.004 501 K CB -0.037 32.451 32.500 -0.020 0.000 0.798 501 K HN 0.382 nan 8.250 nan 0.000 0.495 502 K N 0.251 120.640 120.400 -0.019 0.000 2.356 502 K HA 0.176 4.496 4.320 0.000 0.000 0.195 502 K C 0.614 177.206 176.600 -0.014 0.000 1.037 502 K CA 0.072 56.350 56.287 -0.015 0.000 1.014 502 K CB 0.321 32.812 32.500 -0.016 0.000 0.815 502 K HN 0.001 nan 8.250 nan 0.000 0.507 503 L N 1.342 122.556 121.223 -0.016 0.000 2.375 503 L HA 0.096 4.437 4.340 0.000 0.000 0.271 503 L C 1.687 178.550 176.870 -0.010 0.000 1.107 503 L CA -0.421 54.411 54.840 -0.013 0.000 0.806 503 L CB 1.496 43.546 42.059 -0.016 0.000 1.146 503 L HN 0.090 nan 8.230 nan 0.000 0.447 504 S N 0.838 116.534 115.700 -0.007 0.000 2.399 504 S HA -0.110 4.360 4.470 0.000 0.000 0.231 504 S C 0.520 175.117 174.600 -0.005 0.000 1.022 504 S CA 0.650 58.847 58.200 -0.005 0.000 0.983 504 S CB -0.261 62.938 63.200 -0.003 0.000 0.803 504 S HN 0.712 nan 8.310 nan 0.000 0.480 505 E N 1.892 122.089 120.200 -0.005 0.000 2.256 505 E HA 0.306 4.657 4.350 0.000 0.000 0.243 505 E C -2.354 174.241 176.600 -0.009 0.000 0.925 505 E CA -2.352 54.046 56.400 -0.004 0.000 0.748 505 E CB 1.616 31.318 29.700 0.003 0.000 1.206 505 E HN 0.215 nan 8.360 nan 0.000 0.428 506 P HA -0.217 nan 4.420 nan 0.000 0.219 506 P C 1.291 178.574 177.300 -0.028 0.000 1.146 506 P CA 1.146 64.233 63.100 -0.023 0.000 0.808 506 P CB 0.185 31.871 31.700 -0.023 0.000 0.779 507 S N -1.224 114.463 115.700 -0.022 0.000 2.607 507 S HA -0.057 4.413 4.470 0.000 0.000 0.224 507 S C 1.858 176.445 174.600 -0.021 0.000 0.969 507 S CA 0.760 58.942 58.200 -0.030 0.000 0.927 507 S CB -1.345 61.844 63.200 -0.018 0.000 0.772 507 S HN 0.241 nan 8.310 nan 0.000 0.533 508 S N 1.838 117.534 115.700 -0.007 0.000 2.419 508 S HA -0.014 4.457 4.470 0.000 0.000 0.235 508 S C 1.506 176.108 174.600 0.003 0.000 1.019 508 S CA 0.692 58.899 58.200 0.011 0.000 0.982 508 S CB -0.650 62.553 63.200 0.006 0.000 0.789 508 S HN 0.400 nan 8.310 nan 0.000 0.490 509 L N 1.627 122.832 121.223 -0.030 0.000 2.478 509 L HA 0.173 4.513 4.340 0.000 0.000 0.223 509 L C 2.684 179.518 176.870 -0.060 0.000 1.140 509 L CA 1.004 55.816 54.840 -0.047 0.000 0.842 509 L CB -0.897 41.116 42.059 -0.076 0.000 0.953 509 L HN 0.371 nan 8.230 nan 0.000 0.452 510 Q N -1.289 118.447 119.800 -0.107 0.000 2.135 510 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 510 Q C 1.296 177.113 176.000 -0.304 0.000 0.981 510 Q CA 1.753 57.413 55.803 -0.239 0.000 0.856 510 Q CB -0.144 28.361 28.738 -0.389 0.000 0.902 510 Q HN 0.550 nan 8.270 nan 0.000 0.425 511 Y N -0.391 119.906 120.300 -0.004 0.000 2.457 511 Y HA 0.126 4.676 4.550 0.000 0.000 0.263 511 Y C 0.362 176.237 175.900 -0.041 0.000 1.164 511 Y CA -0.688 57.403 58.100 -0.015 0.000 1.274 511 Y CB 0.626 39.077 38.460 -0.014 0.000 1.097 511 Y HN 0.040 nan 8.280 nan 0.000 0.523 512 L N 4.695 125.951 121.223 0.055 0.000 2.295 512 L HA 0.374 4.714 4.340 0.000 0.000 0.288 512 L C -2.443 174.392 176.870 -0.058 0.000 1.079 512 L CA -2.340 52.484 54.840 -0.026 0.000 0.830 512 L CB 0.076 42.115 42.059 -0.032 0.000 1.200 512 L HN -0.167 nan 8.230 nan 0.000 0.438 513 P HA 0.171 nan 4.420 nan 0.000 0.274 513 P C -0.996 176.129 177.300 -0.291 0.000 1.237 513 P CA 0.146 63.077 63.100 -0.281 0.000 0.793 513 P CB 0.886 32.274 31.700 -0.519 0.000 0.977 514 Y N -1.597 118.640 120.300 -0.105 0.000 2.493 514 Y HA 0.394 4.944 4.550 0.000 0.000 0.295 514 Y C 0.600 176.768 175.900 0.448 0.000 0.999 514 Y CA -0.619 57.621 58.100 0.234 0.000 1.010 514 Y CB -0.136 38.419 38.460 0.160 0.000 1.402 514 Y HN 0.002 nan 8.280 nan 0.000 0.586 515 R N 2.679 122.908 120.500 -0.451 0.000 2.679 515 R HA 0.125 4.465 4.340 0.000 0.000 0.269 515 R C -0.043 176.281 176.300 0.040 0.000 1.076 515 R CA 0.940 56.852 56.100 -0.313 0.000 1.160 515 R CB 0.029 30.075 30.300 -0.423 0.000 1.054 515 R HN 0.376 nan 8.270 nan 0.000 0.507 516 D N -0.986 119.434 120.400 0.033 0.000 3.059 516 D HA -0.279 4.361 4.640 0.000 0.000 0.213 516 D C -0.668 175.629 176.300 -0.005 0.000 1.144 516 D CA 1.383 55.397 54.000 0.023 0.000 0.975 516 D CB -1.122 39.687 40.800 0.014 0.000 1.125 516 D HN 0.429 nan 8.370 nan 0.000 0.412 517 Y N 1.741 121.948 120.300 -0.155 0.000 2.323 517 Y HA 0.287 4.837 4.550 0.000 0.000 0.331 517 Y C 0.533 176.131 175.900 -0.504 0.000 1.092 517 Y CA -0.803 57.044 58.100 -0.421 0.000 1.150 517 Y CB 0.747 38.822 38.460 -0.641 0.000 1.200 517 Y HN -0.156 nan 8.280 nan 0.000 0.472 518 N N 5.495 123.540 118.700 -1.091 0.000 2.448 518 N HA -0.011 4.729 4.740 0.000 0.000 0.250 518 N C -0.386 174.699 175.510 -0.709 0.000 1.136 518 N CA -0.002 52.632 53.050 -0.694 0.000 0.953 518 N CB 0.199 38.371 38.487 -0.524 0.000 1.251 518 N HN 0.806 nan 8.380 nan 0.000 0.502 519 Y N 1.249 121.452 120.300 -0.162 0.000 2.529 519 Y HA -0.099 4.451 4.550 0.000 0.000 0.290 519 Y C 2.524 178.229 175.900 -0.325 0.000 1.177 519 Y CA 0.097 58.143 58.100 -0.090 0.000 1.305 519 Y CB 0.194 38.671 38.460 0.029 0.000 1.047 519 Y HN 0.604 nan 8.280 nan 0.000 0.522 520 S N 0.144 115.710 115.700 -0.224 0.000 2.383 520 S HA -0.216 4.254 4.470 0.000 0.000 0.229 520 S C 1.666 176.173 174.600 -0.155 0.000 1.030 520 S CA 1.333 59.381 58.200 -0.253 0.000 1.002 520 S CB -0.752 62.396 63.200 -0.087 0.000 0.829 520 S HN 0.558 nan 8.310 nan 0.000 0.467 521 L N 0.683 121.835 121.223 -0.119 0.000 2.446 521 L HA 0.151 4.491 4.340 0.000 0.000 0.219 521 L C 2.320 179.179 176.870 -0.018 0.000 1.116 521 L CA 0.137 54.938 54.840 -0.066 0.000 0.844 521 L CB -0.234 41.778 42.059 -0.077 0.000 0.970 521 L HN 0.233 nan 8.230 nan 0.000 0.457 522 V N -1.208 118.716 119.914 0.017 0.000 2.379 522 V HA -0.024 4.096 4.120 0.000 0.000 0.243 522 V C 1.380 177.512 176.094 0.063 0.000 1.035 522 V CA 0.686 63.042 62.300 0.094 0.000 1.035 522 V CB -0.185 31.787 31.823 0.249 0.000 0.673 522 V HN 0.222 nan 8.190 nan 0.000 0.457 523 M N 0.713 120.324 119.600 0.018 0.000 2.238 523 M HA 0.290 4.770 4.480 0.000 0.000 0.350 523 M C 1.334 177.652 176.300 0.030 0.000 1.321 523 M CA 0.945 56.259 55.300 0.023 0.000 1.097 523 M CB -0.873 31.723 32.600 -0.007 0.000 1.713 523 M HN 0.476 nan 8.290 nan 0.000 0.455 524 G N 2.413 111.239 108.800 0.044 0.000 2.160 524 G HA2 -0.089 3.871 3.960 0.000 0.000 0.251 524 G HA3 -0.089 3.871 3.960 0.000 0.000 0.251 524 G C 0.465 175.382 174.900 0.029 0.000 1.008 524 G CA 0.741 45.865 45.100 0.039 0.000 0.724 524 G HN 1.083 nan 8.290 nan 0.000 0.514 525 A N -2.937 119.901 122.820 0.029 0.000 1.472 525 A HA 0.455 4.776 4.320 0.000 0.000 0.214 525 A C 1.727 179.327 177.584 0.027 0.000 1.836 525 A CA 1.589 53.639 52.037 0.023 0.000 1.436 525 A CB -0.304 18.706 19.000 0.016 0.000 1.362 525 A HN 0.898 nan 8.150 nan 0.000 0.359 526 C N -1.021 118.302 119.300 0.038 0.000 2.800 526 C HA 0.585 5.045 4.460 0.000 0.000 0.379 526 C C 0.679 175.700 174.990 0.051 0.000 1.304 526 C CA 0.239 59.283 59.018 0.044 0.000 1.960 526 C CB -0.067 27.706 27.740 0.054 0.000 2.599 526 C HN 0.689 nan 8.230 nan 0.000 0.578 527 C N 1.048 120.385 119.300 0.061 0.000 3.082 527 C HA 0.648 5.108 4.460 0.000 0.000 0.324 527 C C -1.685 173.338 174.990 0.055 0.000 1.210 527 C CA -0.300 58.755 59.018 0.061 0.000 1.366 527 C CB 1.091 28.880 27.740 0.082 0.000 1.756 527 C HN 0.516 nan 8.230 nan 0.000 0.485 528 E N 1.873 122.099 120.200 0.042 0.000 2.281 528 E HA 0.527 4.877 4.350 0.000 0.000 0.262 528 E C -0.302 176.312 176.600 0.024 0.000 0.933 528 E CA -0.357 56.063 56.400 0.034 0.000 0.809 528 E CB 0.596 30.313 29.700 0.029 0.000 1.242 528 E HN 0.602 nan 8.360 nan 0.000 0.418 529 N N -0.489 118.220 118.700 0.015 0.000 2.725 529 N HA -0.146 4.594 4.740 0.000 0.000 0.251 529 N C -1.084 174.419 175.510 -0.011 0.000 1.031 529 N CA 0.415 53.465 53.050 -0.000 0.000 0.720 529 N CB -1.575 36.914 38.487 0.002 0.000 0.930 529 N HN 0.173 nan 8.380 nan 0.000 0.543 530 V N 1.330 121.233 119.914 -0.018 0.000 2.508 530 V HA 0.105 4.225 4.120 0.000 0.000 0.281 530 V C 1.889 177.939 176.094 -0.074 0.000 1.041 530 V CA 0.005 62.293 62.300 -0.021 0.000 1.016 530 V CB 0.754 32.571 31.823 -0.011 0.000 0.984 530 V HN 0.397 nan 8.190 nan 0.000 0.478 531 I N 1.755 122.299 120.570 -0.044 0.000 4.081 531 I HA 0.764 4.934 4.170 0.000 0.000 0.333 531 I C 0.736 176.829 176.117 -0.040 0.000 1.413 531 I CA 0.287 61.535 61.300 -0.087 0.000 1.110 531 I CB 0.331 38.281 38.000 -0.083 0.000 1.082 531 I HN 0.719 nan 8.210 nan 0.000 0.402 532 G N 1.482 110.337 108.800 0.091 0.000 2.334 532 G HA2 0.170 4.130 3.960 0.000 0.000 0.249 532 G HA3 0.170 4.130 3.960 0.000 0.000 0.249 532 G C -1.809 173.226 174.900 0.225 0.000 1.327 532 G CA -0.271 44.962 45.100 0.221 0.000 0.979 532 G HN 0.430 nan 8.290 nan 0.000 0.471 533 Y N -2.407 117.910 120.300 0.028 0.000 2.588 533 Y HA 0.867 5.417 4.550 0.000 0.000 0.343 533 Y C -0.564 175.301 175.900 -0.059 0.000 1.065 533 Y CA -1.872 56.162 58.100 -0.111 0.000 1.038 533 Y CB 2.034 40.254 38.460 -0.400 0.000 1.297 533 Y HN 0.748 nan 8.280 nan 0.000 0.467 534 M N 5.264 124.924 119.600 0.100 0.000 2.044 534 M HA 0.523 5.003 4.480 0.000 0.000 0.333 534 M C -2.924 173.450 176.300 0.123 0.000 1.004 534 M CA -3.157 52.173 55.300 0.050 0.000 0.954 534 M CB 0.773 33.391 32.600 0.031 0.000 1.468 534 M HN 0.517 nan 8.290 nan 0.000 0.414 535 P HA 0.277 nan 4.420 nan 0.000 0.276 535 P C -1.161 176.183 177.300 0.073 0.000 1.253 535 P CA -0.139 63.048 63.100 0.145 0.000 0.766 535 P CB 0.370 32.170 31.700 0.166 0.000 0.845 536 I N 5.343 125.948 120.570 0.059 0.000 2.362 536 I HA 0.291 4.461 4.170 0.000 0.000 0.289 536 I C -2.115 174.022 176.117 0.033 0.000 0.994 536 I CA -3.087 58.236 61.300 0.038 0.000 1.158 536 I CB 0.807 38.827 38.000 0.033 0.000 1.315 536 I HN 0.148 nan 8.210 nan 0.000 0.451 537 P HA 0.108 nan 4.420 nan 0.000 0.265 537 P C -0.522 176.790 177.300 0.019 0.000 1.193 537 P CA 0.017 63.130 63.100 0.021 0.000 0.765 537 P CB 0.574 32.282 31.700 0.015 0.000 0.823 538 V N 3.259 123.184 119.914 0.019 0.000 2.417 538 V HA 0.701 4.821 4.120 0.000 0.000 0.291 538 V C 0.768 176.871 176.094 0.015 0.000 1.024 538 V CA -0.242 62.068 62.300 0.017 0.000 0.861 538 V CB 1.583 33.416 31.823 0.018 0.000 0.985 538 V HN 0.777 nan 8.190 nan 0.000 0.436 539 G N 2.901 111.710 108.800 0.014 0.000 2.644 539 G HA2 0.715 4.675 3.960 0.000 0.000 0.307 539 G HA3 0.715 4.675 3.960 0.000 0.000 0.307 539 G C -1.385 173.525 174.900 0.016 0.000 1.250 539 G CA -0.676 44.432 45.100 0.014 0.000 0.996 539 G HN 0.544 nan 8.290 nan 0.000 0.489 540 V N 0.131 120.056 119.914 0.018 0.000 2.487 540 V HA 0.709 4.829 4.120 0.000 0.000 0.298 540 V C 0.156 176.265 176.094 0.024 0.000 1.028 540 V CA -0.812 61.502 62.300 0.023 0.000 0.860 540 V CB 1.293 33.130 31.823 0.025 0.000 0.991 540 V HN 1.109 nan 8.190 nan 0.000 0.427 541 A N 3.413 126.250 122.820 0.028 0.000 2.287 541 A HA 1.005 5.325 4.320 0.000 0.000 0.317 541 A C 0.256 177.865 177.584 0.042 0.000 1.220 541 A CA 0.205 52.260 52.037 0.030 0.000 0.835 541 A CB 1.079 20.093 19.000 0.023 0.000 1.180 541 A HN 1.606 nan 8.150 nan 0.000 0.500 542 G N 1.920 110.745 108.800 0.041 0.000 2.313 542 G HA2 0.528 4.489 3.960 0.000 0.000 0.296 542 G HA3 0.528 4.489 3.960 0.000 0.000 0.296 542 G C -3.466 171.456 174.900 0.037 0.000 1.356 542 G CA -0.608 44.523 45.100 0.051 0.000 0.833 542 G HN 0.610 nan 8.290 nan 0.000 0.552 543 P HA 0.437 nan 4.420 nan 0.000 0.280 543 P C -0.672 176.667 177.300 0.065 0.000 1.244 543 P CA -0.388 62.739 63.100 0.045 0.000 0.784 543 P CB 1.758 33.468 31.700 0.018 0.000 0.913 544 L N 5.075 126.366 121.223 0.112 0.000 2.261 544 L HA 0.261 4.601 4.340 0.000 0.000 0.289 544 L C -0.576 176.396 176.870 0.171 0.000 1.059 544 L CA -0.368 54.554 54.840 0.136 0.000 0.816 544 L CB -0.154 42.000 42.059 0.159 0.000 1.191 544 L HN 0.370 nan 8.230 nan 0.000 0.431 545 C N 6.379 125.742 119.300 0.106 0.000 2.322 545 C HA 0.543 5.003 4.460 0.000 0.000 0.343 545 C C -0.059 175.003 174.990 0.119 0.000 1.190 545 C CA -0.627 58.443 59.018 0.086 0.000 1.704 545 C CB -0.909 26.858 27.740 0.045 0.000 2.293 545 C HN 0.695 nan 8.230 nan 0.000 0.523 546 L N 4.500 125.835 121.223 0.186 0.000 2.482 546 L HA 0.449 4.789 4.340 0.000 0.000 0.269 546 L C -0.399 176.595 176.870 0.207 0.000 0.967 546 L CA 0.469 55.431 54.840 0.205 0.000 0.851 546 L CB 0.851 43.066 42.059 0.260 0.000 1.242 546 L HN 0.701 nan 8.230 nan 0.000 0.404 547 D N 4.428 124.901 120.400 0.121 0.000 2.705 547 D HA -0.233 4.407 4.640 0.000 0.000 0.240 547 D C 0.460 176.801 176.300 0.068 0.000 1.137 547 D CA 1.281 55.338 54.000 0.095 0.000 0.677 547 D CB -0.405 40.462 40.800 0.113 0.000 1.049 547 D HN 0.994 nan 8.370 nan 0.000 0.427 548 E N -2.600 117.625 120.200 0.042 0.000 3.916 548 E HA -0.272 4.078 4.350 0.000 0.000 0.331 548 E C 0.270 176.851 176.600 -0.032 0.000 0.729 548 E CA 1.491 57.896 56.400 0.008 0.000 1.222 548 E CB -0.538 29.167 29.700 0.008 0.000 1.633 548 E HN 0.527 nan 8.360 nan 0.000 0.437 549 K N 0.390 120.758 120.400 -0.053 0.000 2.280 549 K HA 0.583 4.903 4.320 0.000 0.000 0.234 549 K C -0.381 176.053 176.600 -0.277 0.000 1.028 549 K CA -0.689 55.465 56.287 -0.222 0.000 0.882 549 K CB 1.450 33.723 32.500 -0.378 0.000 1.194 549 K HN -0.047 nan 8.250 nan 0.000 0.458 550 E N 0.986 120.910 120.200 -0.460 0.000 2.256 550 E HA 0.344 4.694 4.350 0.000 0.000 0.268 550 E C -1.429 174.874 176.600 -0.495 0.000 0.877 550 E CA -0.495 55.719 56.400 -0.310 0.000 0.757 550 E CB 1.422 31.033 29.700 -0.149 0.000 1.183 550 E HN 0.253 nan 8.360 nan 0.000 0.418 551 F N 1.275 121.228 119.950 0.005 0.000 2.508 551 F HA 0.281 4.808 4.527 0.000 0.000 0.325 551 F C 0.303 176.106 175.800 0.004 0.000 1.090 551 F CA -1.015 56.987 58.000 0.004 0.000 0.945 551 F CB 1.693 40.696 39.000 0.005 0.000 1.156 551 F HN 0.111 nan 8.300 nan 0.000 0.463 552 Q N 3.040 122.947 119.800 0.180 0.000 2.398 552 Q HA 0.354 4.695 4.340 0.000 0.000 0.251 552 Q C -0.806 175.260 176.000 0.110 0.000 0.999 552 Q CA -0.481 55.388 55.803 0.110 0.000 0.874 552 Q CB 1.899 30.675 28.738 0.063 0.000 1.215 552 Q HN 0.387 nan 8.270 nan 0.000 0.470 553 V N 5.814 125.781 119.914 0.089 0.000 2.385 553 V HA 0.266 4.386 4.120 0.000 0.000 0.269 553 V C -1.937 174.179 176.094 0.037 0.000 1.043 553 V CA -1.557 60.777 62.300 0.056 0.000 0.906 553 V CB 0.979 32.823 31.823 0.034 0.000 0.995 553 V HN 0.537 nan 8.190 nan 0.000 0.467 554 P HA 0.446 nan 4.420 nan 0.000 0.284 554 P C -0.944 176.369 177.300 0.020 0.000 1.253 554 P CA -0.493 62.622 63.100 0.024 0.000 0.800 554 P CB 1.031 32.744 31.700 0.023 0.000 0.961 555 M N 2.060 121.670 119.600 0.017 0.000 2.149 555 M HA 0.438 4.918 4.480 0.000 0.000 0.273 555 M C -0.600 175.709 176.300 0.014 0.000 0.972 555 M CA -0.614 54.693 55.300 0.013 0.000 0.984 555 M CB 2.407 35.009 32.600 0.003 0.000 1.699 555 M HN 0.276 nan 8.290 nan 0.000 0.462 556 A N 2.532 125.363 122.820 0.019 0.000 2.316 556 A HA 0.729 5.049 4.320 0.000 0.000 0.311 556 A C -0.147 177.445 177.584 0.014 0.000 1.339 556 A CA -0.135 51.913 52.037 0.019 0.000 0.960 556 A CB 0.460 19.476 19.000 0.027 0.000 1.152 556 A HN 0.729 nan 8.150 nan 0.000 0.547 557 T N 0.306 114.866 114.554 0.010 0.000 2.853 557 T HA 0.533 4.883 4.350 0.000 0.000 0.311 557 T C 0.568 175.271 174.700 0.006 0.000 1.307 557 T CA 0.345 62.448 62.100 0.005 0.000 1.019 557 T CB 1.414 70.280 68.868 -0.003 0.000 1.264 557 T HN 0.913 nan 8.240 nan 0.000 0.497 558 T N -0.600 113.956 114.554 0.003 0.000 3.132 558 T HA 0.360 4.710 4.350 0.000 0.000 0.274 558 T C 0.292 174.993 174.700 0.001 0.000 1.011 558 T CA -0.297 61.804 62.100 0.002 0.000 0.899 558 T CB -0.038 68.831 68.868 0.001 0.000 1.089 558 T HN 0.578 nan 8.240 nan 0.000 0.543 559 E N 1.655 121.857 120.200 0.002 0.000 2.105 559 E HA 0.494 4.844 4.350 0.000 0.000 0.285 559 E C 0.631 177.235 176.600 0.007 0.000 1.055 559 E CA -0.696 55.707 56.400 0.005 0.000 0.843 559 E CB 0.226 29.932 29.700 0.009 0.000 1.067 559 E HN 0.462 nan 8.360 nan 0.000 0.398 560 G N 2.819 111.622 108.800 0.005 0.000 2.353 560 G HA2 0.060 4.020 3.960 0.000 0.000 0.239 560 G HA3 0.060 4.020 3.960 0.000 0.000 0.239 560 G C 0.518 175.425 174.900 0.012 0.000 1.295 560 G CA -0.001 45.101 45.100 0.003 0.000 0.884 560 G HN 0.946 nan 8.290 nan 0.000 0.537 561 C N 0.968 120.275 119.300 0.013 0.000 5.319 561 C HA -0.183 4.277 4.460 0.000 0.000 0.239 561 C C 2.307 177.318 174.990 0.035 0.000 1.472 561 C CA 0.548 59.580 59.018 0.022 0.000 1.403 561 C CB -1.985 25.770 27.740 0.024 0.000 2.126 561 C HN 0.846 nan 8.230 nan 0.000 0.613 562 L N 1.437 122.679 121.223 0.033 0.000 2.027 562 L HA -0.019 4.321 4.340 0.000 0.000 0.206 562 L C 2.246 179.131 176.870 0.025 0.000 1.074 562 L CA 2.664 57.526 54.840 0.036 0.000 0.745 562 L CB -0.655 41.411 42.059 0.013 0.000 0.898 562 L HN 0.326 nan 8.230 nan 0.000 0.433 563 V N 0.121 120.044 119.914 0.015 0.000 2.358 563 V HA -0.241 3.879 4.120 0.000 0.000 0.246 563 V C 2.799 178.906 176.094 0.021 0.000 1.047 563 V CA 1.530 63.838 62.300 0.014 0.000 1.035 563 V CB -1.356 30.474 31.823 0.011 0.000 0.658 563 V HN 0.597 nan 8.190 nan 0.000 0.452 564 A N -0.853 121.981 122.820 0.023 0.000 1.933 564 A HA -0.216 4.104 4.320 0.000 0.000 0.218 564 A C 2.544 180.148 177.584 0.034 0.000 1.175 564 A CA 2.171 54.223 52.037 0.025 0.000 0.628 564 A CB -0.652 18.361 19.000 0.022 0.000 0.814 564 A HN 0.468 nan 8.150 nan 0.000 0.444 565 S N -0.987 114.741 115.700 0.045 0.000 2.357 565 S HA -0.117 4.353 4.470 0.000 0.000 0.221 565 S C 2.060 176.697 174.600 0.062 0.000 1.031 565 S CA 2.008 60.245 58.200 0.062 0.000 0.982 565 S CB -0.544 62.712 63.200 0.093 0.000 0.853 565 S HN 0.610 nan 8.310 nan 0.000 0.458 566 T N 1.783 116.369 114.554 0.053 0.000 2.833 566 T HA -0.075 4.275 4.350 0.000 0.000 0.269 566 T C 1.679 176.399 174.700 0.034 0.000 1.054 566 T CA 1.546 63.669 62.100 0.038 0.000 1.135 566 T CB -0.595 68.280 68.868 0.011 0.000 0.869 566 T HN 0.495 nan 8.240 nan 0.000 0.466 567 N N 0.843 119.562 118.700 0.032 0.000 2.188 567 N HA -0.047 4.693 4.740 0.000 0.000 0.184 567 N C 1.981 177.510 175.510 0.031 0.000 1.018 567 N CA 0.808 53.876 53.050 0.030 0.000 0.858 567 N CB -0.082 38.420 38.487 0.026 0.000 0.989 567 N HN 0.219 nan 8.380 nan 0.000 0.426 568 R N -0.216 120.303 120.500 0.033 0.000 2.073 568 R HA -0.058 4.282 4.340 0.000 0.000 0.234 568 R C 2.010 178.331 176.300 0.034 0.000 1.134 568 R CA 1.601 57.721 56.100 0.032 0.000 0.952 568 R CB -0.781 29.540 30.300 0.036 0.000 0.850 568 R HN 0.334 nan 8.270 nan 0.000 0.433 569 G N 0.204 109.027 108.800 0.038 0.000 2.432 569 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 569 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 569 G C 1.600 176.518 174.900 0.031 0.000 1.135 569 G CA 0.864 45.986 45.100 0.036 0.000 0.767 569 G HN 0.411 nan 8.290 nan 0.000 0.550 570 C N -0.434 118.886 119.300 0.033 0.000 2.446 570 C HA 0.087 4.547 4.460 0.000 0.000 0.277 570 C C 2.800 177.809 174.990 0.032 0.000 1.275 570 C CA 0.765 59.804 59.018 0.035 0.000 1.727 570 C CB -0.711 27.052 27.740 0.039 0.000 2.010 570 C HN 0.521 nan 8.230 nan 0.000 0.486 571 R N 0.889 121.407 120.500 0.028 0.000 2.096 571 R HA -0.113 4.227 4.340 0.000 0.000 0.235 571 R C 2.190 178.504 176.300 0.023 0.000 1.127 571 R CA 1.629 57.744 56.100 0.024 0.000 0.968 571 R CB -0.316 29.998 30.300 0.022 0.000 0.861 571 R HN 0.511 nan 8.270 nan 0.000 0.440 572 A N 0.862 123.696 122.820 0.024 0.000 1.898 572 A HA -0.097 4.223 4.320 0.000 0.000 0.216 572 A C 2.100 179.697 177.584 0.021 0.000 1.181 572 A CA 1.071 53.121 52.037 0.022 0.000 0.620 572 A CB -0.362 18.651 19.000 0.022 0.000 0.819 572 A HN 0.310 nan 8.150 nan 0.000 0.442 573 I N -0.276 120.307 120.570 0.022 0.000 2.226 573 I HA -0.190 3.980 4.170 0.000 0.000 0.245 573 I C 2.672 178.804 176.117 0.025 0.000 1.100 573 I CA 1.107 62.420 61.300 0.022 0.000 1.374 573 I CB -0.510 37.504 38.000 0.024 0.000 1.057 573 I HN 0.398 nan 8.210 nan 0.000 0.413 574 G N 0.921 109.736 108.800 0.026 0.000 2.418 574 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 574 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 574 G C 1.640 176.552 174.900 0.020 0.000 1.158 574 G CA 0.426 45.541 45.100 0.024 0.000 0.771 574 G HN 0.292 nan 8.290 nan 0.000 0.545 575 L N 0.793 122.028 121.223 0.019 0.000 2.478 575 L HA 0.156 4.497 4.340 0.000 0.000 0.223 575 L C 2.545 179.427 176.870 0.019 0.000 1.140 575 L CA 0.460 55.310 54.840 0.017 0.000 0.842 575 L CB 0.051 42.120 42.059 0.017 0.000 0.953 575 L HN 0.302 nan 8.230 nan 0.000 0.452 576 G N -1.315 107.498 108.800 0.022 0.000 3.371 576 G HA2 0.345 4.305 3.960 0.000 0.000 0.248 576 G HA3 0.345 4.305 3.960 0.000 0.000 0.248 576 G C 1.190 176.106 174.900 0.027 0.000 1.161 576 G CA 0.450 45.564 45.100 0.024 0.000 0.796 576 G HN 0.416 nan 8.290 nan 0.000 0.539 577 G N -1.441 107.374 108.800 0.024 0.000 2.195 577 G HA2 0.280 4.240 3.960 0.000 0.000 0.246 577 G HA3 0.280 4.240 3.960 0.000 0.000 0.246 577 G C 0.943 175.860 174.900 0.028 0.000 0.984 577 G CA 0.545 45.660 45.100 0.025 0.000 0.633 577 G HN 2.168 nan 8.290 nan 0.000 0.525 578 G N -1.122 107.696 108.800 0.030 0.000 2.661 578 G HA2 0.507 4.467 3.960 0.000 0.000 0.685 578 G HA3 0.507 4.467 3.960 0.000 0.000 0.685 578 G C -0.012 174.910 174.900 0.037 0.000 1.298 578 G CA 0.814 45.935 45.100 0.035 0.000 0.855 578 G HN 2.202 nan 8.290 nan 0.000 0.560 579 A N -0.438 122.408 122.820 0.043 0.000 2.311 579 A HA 0.969 5.289 4.320 0.000 0.000 0.334 579 A C 0.322 177.934 177.584 0.047 0.000 1.139 579 A CA 0.445 52.504 52.037 0.036 0.000 0.830 579 A CB 1.622 20.639 19.000 0.028 0.000 1.234 579 A HN 1.939 nan 8.150 nan 0.000 0.483 580 S N 0.195 115.919 115.700 0.040 0.000 2.538 580 S HA 0.747 5.217 4.470 0.000 0.000 0.288 580 S C -0.416 174.205 174.600 0.035 0.000 1.108 580 S CA -0.379 57.848 58.200 0.045 0.000 0.971 580 S CB 1.613 64.842 63.200 0.050 0.000 1.041 580 S HN 1.332 nan 8.310 nan 0.000 0.483 581 S N 2.537 118.257 115.700 0.033 0.000 2.595 581 S HA 0.828 5.298 4.470 0.000 0.000 0.281 581 S C -1.411 173.200 174.600 0.019 0.000 1.117 581 S CA -1.108 57.103 58.200 0.020 0.000 0.873 581 S CB 1.624 64.828 63.200 0.007 0.000 1.108 581 S HN 0.515 nan 8.310 nan 0.000 0.477 582 R N 0.844 121.350 120.500 0.011 0.000 2.604 582 R HA 0.486 4.826 4.340 0.000 0.000 0.281 582 R C -1.563 174.736 176.300 -0.001 0.000 1.020 582 R CA -0.676 55.428 56.100 0.008 0.000 0.899 582 R CB 1.951 32.256 30.300 0.009 0.000 1.205 582 R HN 0.630 nan 8.270 nan 0.000 0.450 583 V N 5.330 125.243 119.914 -0.001 0.000 2.455 583 V HA 0.145 4.265 4.120 0.000 0.000 0.273 583 V C 1.587 177.676 176.094 -0.008 0.000 1.045 583 V CA 0.066 62.363 62.300 -0.006 0.000 0.976 583 V CB 0.930 32.752 31.823 -0.003 0.000 0.993 583 V HN 0.638 nan 8.190 nan 0.000 0.475 584 L N 4.084 125.297 121.223 -0.016 0.000 2.298 584 L HA 0.492 4.832 4.340 0.000 0.000 0.209 584 L C 0.936 177.793 176.870 -0.022 0.000 1.084 584 L CA 0.842 55.669 54.840 -0.023 0.000 0.816 584 L CB -0.016 42.021 42.059 -0.037 0.000 0.967 584 L HN 0.731 nan 8.230 nan 0.000 0.460 585 A N -0.894 121.913 122.820 -0.021 0.000 2.606 585 A HA 0.628 4.948 4.320 0.000 0.000 0.293 585 A C -1.916 175.664 177.584 -0.007 0.000 1.082 585 A CA -0.370 51.657 52.037 -0.016 0.000 0.685 585 A CB 1.909 20.892 19.000 -0.028 0.000 1.284 585 A HN -0.029 nan 8.150 nan 0.000 0.408 586 D N -0.471 119.931 120.400 0.003 0.000 2.764 586 D HA 0.563 5.203 4.640 0.000 0.000 0.227 586 D C -0.577 175.737 176.300 0.024 0.000 1.347 586 D CA 0.855 54.862 54.000 0.012 0.000 0.953 586 D CB 1.590 42.398 40.800 0.014 0.000 1.476 586 D HN 1.446 nan 8.370 nan 0.000 0.585 587 G N 2.601 111.418 108.800 0.028 0.000 1.824 587 G HA2 0.356 4.316 3.960 0.000 0.000 0.294 587 G HA3 0.356 4.316 3.960 0.000 0.000 0.294 587 G C -0.785 174.146 174.900 0.052 0.000 1.796 587 G CA -0.911 44.217 45.100 0.046 0.000 0.919 587 G HN 0.368 nan 8.290 nan 0.000 0.595 588 M N 2.540 122.181 119.600 0.068 0.000 2.245 588 M HA 0.663 5.143 4.480 0.000 0.000 0.330 588 M C 0.833 177.198 176.300 0.108 0.000 1.098 588 M CA -0.057 55.289 55.300 0.077 0.000 1.172 588 M CB 0.681 33.328 32.600 0.078 0.000 1.467 588 M HN 0.837 nan 8.290 nan 0.000 0.454 589 T N 2.112 116.729 114.554 0.105 0.000 2.916 589 T HA 0.847 5.197 4.350 0.000 0.000 0.292 589 T C -0.937 173.861 174.700 0.164 0.000 1.055 589 T CA -1.060 61.123 62.100 0.140 0.000 1.009 589 T CB 1.679 70.601 68.868 0.089 0.000 1.118 589 T HN 0.796 nan 8.240 nan 0.000 0.497 590 R N -0.104 120.539 120.500 0.238 0.000 2.621 590 R HA 0.666 5.006 4.340 0.000 0.000 0.284 590 R C -0.318 176.186 176.300 0.340 0.000 0.998 590 R CA -0.370 55.876 56.100 0.243 0.000 0.895 590 R CB 1.792 32.223 30.300 0.218 0.000 1.195 590 R HN 1.084 nan 8.270 nan 0.000 0.450 591 G N 5.083 114.067 108.800 0.308 0.000 4.782 591 G HA2 0.303 4.263 3.960 0.000 0.000 0.327 591 G HA3 0.303 4.263 3.960 0.000 0.000 0.327 591 G C -2.518 172.608 174.900 0.377 0.000 1.466 591 G CA -1.197 44.142 45.100 0.398 0.000 1.017 591 G HN 0.458 nan 8.290 nan 0.000 0.543 592 P HA 0.131 nan 4.420 nan 0.000 0.270 592 P C -0.183 177.200 177.300 0.138 0.000 1.223 592 P CA -0.090 63.145 63.100 0.226 0.000 0.785 592 P CB 2.255 34.092 31.700 0.228 0.000 0.923 593 V N 3.412 123.326 119.914 0.000 0.000 2.409 593 V HA 0.424 4.544 4.120 0.000 0.000 0.291 593 V C -0.151 175.828 176.094 -0.191 0.000 1.020 593 V CA -0.710 61.417 62.300 -0.289 0.000 0.848 593 V CB 1.399 32.951 31.823 -0.451 0.000 0.990 593 V HN 0.451 nan 8.190 nan 0.000 0.430 594 V N 5.473 125.259 119.914 -0.213 0.000 3.019 594 V HA 0.805 4.925 4.120 0.000 0.000 0.317 594 V C -0.579 175.420 176.094 -0.159 0.000 1.094 594 V CA -0.950 61.277 62.300 -0.122 0.000 1.000 594 V CB 2.198 33.994 31.823 -0.044 0.000 1.060 594 V HN 0.894 nan 8.190 nan 0.000 0.443 595 R N 2.078 122.522 120.500 -0.094 0.000 2.686 595 R HA 0.771 5.112 4.340 0.000 0.000 0.283 595 R C -1.715 174.556 176.300 -0.048 0.000 0.978 595 R CA -0.664 55.388 56.100 -0.082 0.000 0.897 595 R CB 2.161 32.424 30.300 -0.062 0.000 1.192 595 R HN 0.684 nan 8.270 nan 0.000 0.457 596 L N 1.953 123.145 121.223 -0.051 0.000 2.279 596 L HA 0.476 4.816 4.340 0.000 0.000 0.262 596 L C -1.663 175.196 176.870 -0.019 0.000 1.019 596 L CA -1.929 52.891 54.840 -0.033 0.000 0.823 596 L CB 1.776 43.798 42.059 -0.062 0.000 1.358 596 L HN 0.344 nan 8.230 nan 0.000 0.432 597 P HA -0.065 nan 4.420 nan 0.000 0.216 597 P C -0.344 176.955 177.300 -0.003 0.000 1.150 597 P CA 1.295 64.396 63.100 0.000 0.000 0.837 597 P CB 0.272 31.977 31.700 0.008 0.000 0.786 598 R N -2.924 117.572 120.500 -0.007 0.000 2.799 598 R HA 0.549 4.889 4.340 0.000 0.000 0.270 598 R C 0.816 177.107 176.300 -0.015 0.000 1.010 598 R CA -0.529 55.567 56.100 -0.006 0.000 0.916 598 R CB 0.324 30.624 30.300 0.000 0.000 1.228 598 R HN -0.178 nan 8.270 nan 0.000 0.469 599 A N 0.223 123.037 122.820 -0.011 0.000 2.019 599 A HA -0.115 4.205 4.320 0.000 0.000 0.219 599 A C 1.738 179.312 177.584 -0.015 0.000 1.164 599 A CA 1.541 53.569 52.037 -0.014 0.000 0.644 599 A CB -0.626 18.371 19.000 -0.005 0.000 0.805 599 A HN 0.693 nan 8.150 nan 0.000 0.449 600 C N -0.231 119.064 119.300 -0.007 0.000 2.435 600 C HA -0.057 4.404 4.460 0.000 0.000 0.279 600 C C 2.201 177.187 174.990 -0.007 0.000 1.321 600 C CA 0.861 59.878 59.018 -0.002 0.000 1.752 600 C CB -0.962 26.783 27.740 0.008 0.000 1.959 600 C HN 0.602 nan 8.230 nan 0.000 0.500 601 D N 1.229 121.619 120.400 -0.017 0.000 2.123 601 D HA -0.083 4.557 4.640 0.000 0.000 0.200 601 D C 2.317 178.551 176.300 -0.110 0.000 0.976 601 D CA 1.815 55.794 54.000 -0.035 0.000 0.831 601 D CB -0.580 40.208 40.800 -0.020 0.000 0.974 601 D HN 0.608 nan 8.370 nan 0.000 0.469 602 S N 1.222 116.864 115.700 -0.096 0.000 2.382 602 S HA -0.070 4.400 4.470 0.000 0.000 0.228 602 S C 2.237 176.771 174.600 -0.109 0.000 1.027 602 S CA 1.140 59.266 58.200 -0.124 0.000 0.991 602 S CB -0.352 62.797 63.200 -0.086 0.000 0.823 602 S HN 0.231 nan 8.310 nan 0.000 0.469 603 A N 1.776 124.558 122.820 -0.063 0.000 1.933 603 A HA -0.123 4.197 4.320 0.000 0.000 0.218 603 A C 2.204 179.770 177.584 -0.031 0.000 1.175 603 A CA 1.634 53.649 52.037 -0.038 0.000 0.628 603 A CB -0.855 18.136 19.000 -0.015 0.000 0.814 603 A HN 0.686 nan 8.150 nan 0.000 0.444 604 E N -0.258 119.919 120.200 -0.038 0.000 2.110 604 E HA -0.129 4.222 4.350 0.000 0.000 0.193 604 E C 1.846 178.414 176.600 -0.053 0.000 0.988 604 E CA 1.402 57.808 56.400 0.010 0.000 0.804 604 E CB -0.073 29.662 29.700 0.058 0.000 0.745 604 E HN 0.370 nan 8.360 nan 0.000 0.458 605 V N 1.384 121.104 119.914 -0.323 0.000 2.453 605 V HA -0.208 3.912 4.120 0.000 0.000 0.247 605 V C 2.464 178.514 176.094 -0.073 0.000 1.048 605 V CA 1.747 63.755 62.300 -0.486 0.000 1.049 605 V CB -0.455 30.963 31.823 -0.675 0.000 0.672 605 V HN 0.233 nan 8.190 nan 0.000 0.457 606 K N 0.476 120.841 120.400 -0.059 0.000 2.026 606 K HA -0.174 4.146 4.320 0.000 0.000 0.208 606 K C 2.199 178.819 176.600 0.033 0.000 1.048 606 K CA 1.619 57.898 56.287 -0.013 0.000 0.929 606 K CB -0.287 32.191 32.500 -0.037 0.000 0.713 606 K HN 0.425 nan 8.250 nan 0.000 0.439 607 A N 0.239 123.092 122.820 0.056 0.000 1.930 607 A HA -0.184 4.136 4.320 0.000 0.000 0.217 607 A C 1.878 179.541 177.584 0.133 0.000 1.175 607 A CA 1.274 53.355 52.037 0.073 0.000 0.627 607 A CB -0.928 18.119 19.000 0.079 0.000 0.815 607 A HN 0.698 nan 8.150 nan 0.000 0.443 608 W N 0.484 121.805 121.300 0.035 0.000 2.381 608 W HA -0.087 4.573 4.660 0.000 0.000 0.301 608 W C 1.630 178.182 176.519 0.056 0.000 1.205 608 W CA 1.706 59.104 57.345 0.089 0.000 1.285 608 W CB -0.181 29.424 29.460 0.241 0.000 1.133 608 W HN 0.241 nan 8.180 nan 0.000 0.521 609 L N 0.244 121.622 121.223 0.259 0.000 2.275 609 L HA -0.130 4.210 4.340 0.000 0.000 0.215 609 L C 2.060 178.916 176.870 -0.024 0.000 1.119 609 L CA 1.312 56.225 54.840 0.122 0.000 0.790 609 L CB -0.599 41.563 42.059 0.172 0.000 0.919 609 L HN -0.011 nan 8.230 nan 0.000 0.443 610 E N -0.661 119.506 120.200 -0.055 0.000 2.299 610 E HA -0.050 4.300 4.350 0.000 0.000 0.193 610 E C 0.874 177.393 176.600 -0.134 0.000 0.998 610 E CA 0.438 56.772 56.400 -0.109 0.000 0.851 610 E CB 0.235 29.883 29.700 -0.087 0.000 0.795 610 E HN 0.453 nan 8.360 nan 0.000 0.492 611 T N -1.219 113.239 114.554 -0.159 0.000 2.898 611 T HA 0.024 4.374 4.350 0.000 0.000 0.301 611 T C 1.441 176.039 174.700 -0.170 0.000 1.049 611 T CA 0.009 62.003 62.100 -0.176 0.000 1.095 611 T CB 1.634 70.366 68.868 -0.227 0.000 0.976 611 T HN 0.031 nan 8.240 nan 0.000 0.539 612 S N 1.088 116.718 115.700 -0.117 0.000 2.402 612 S HA -0.161 4.309 4.470 0.000 0.000 0.229 612 S C 1.735 176.289 174.600 -0.076 0.000 1.021 612 S CA 0.798 58.967 58.200 -0.052 0.000 0.974 612 S CB -0.529 62.649 63.200 -0.037 0.000 0.800 612 S HN 0.883 nan 8.310 nan 0.000 0.484 613 E N 1.759 121.861 120.200 -0.162 0.000 2.107 613 E HA 0.004 4.354 4.350 0.000 0.000 0.191 613 E C 2.233 178.598 176.600 -0.392 0.000 0.982 613 E CA 1.155 57.437 56.400 -0.197 0.000 0.809 613 E CB -1.196 28.414 29.700 -0.149 0.000 0.756 613 E HN 0.591 nan 8.360 nan 0.000 0.459 614 G N 1.007 109.367 108.800 -0.734 0.000 2.404 614 G HA2 -0.261 3.699 3.960 0.000 0.000 0.215 614 G HA3 -0.261 3.699 3.960 0.000 0.000 0.215 614 G C 1.364 175.806 174.900 -0.764 0.000 1.174 614 G CA 0.657 44.839 45.100 -1.530 0.000 0.780 614 G HN 0.296 nan 8.290 nan 0.000 0.537 615 F N 2.484 122.146 119.950 -0.481 0.000 2.234 615 F HA 0.150 4.677 4.527 0.000 0.000 0.299 615 F C 2.663 178.384 175.800 -0.131 0.000 1.087 615 F CA 1.043 58.908 58.000 -0.225 0.000 1.340 615 F CB -0.135 38.761 39.000 -0.173 0.000 1.031 615 F HN 0.215 nan 8.300 nan 0.000 0.500 616 A N -0.348 122.350 122.820 -0.204 0.000 1.969 616 A HA -0.077 4.243 4.320 0.000 0.000 0.218 616 A C 2.296 179.774 177.584 -0.176 0.000 1.169 616 A CA 1.705 53.620 52.037 -0.203 0.000 0.635 616 A CB -1.271 17.683 19.000 -0.077 0.000 0.810 616 A HN 0.258 nan 8.150 nan 0.000 0.445 617 V N 0.464 120.294 119.914 -0.140 0.000 2.358 617 V HA -0.199 3.921 4.120 0.000 0.000 0.246 617 V C 2.357 178.469 176.094 0.029 0.000 1.047 617 V CA 1.601 63.895 62.300 -0.009 0.000 1.035 617 V CB -0.519 31.337 31.823 0.055 0.000 0.658 617 V HN 0.512 nan 8.190 nan 0.000 0.452 618 I N 0.157 120.721 120.570 -0.010 0.000 2.439 618 I HA -0.157 4.013 4.170 0.000 0.000 0.251 618 I C 2.364 178.475 176.117 -0.009 0.000 1.139 618 I CA 1.508 62.859 61.300 0.084 0.000 1.438 618 I CB -1.065 37.039 38.000 0.173 0.000 1.085 618 I HN 0.377 nan 8.210 nan 0.000 0.427 619 K N 1.329 121.551 120.400 -0.296 0.000 2.103 619 K HA -0.207 4.113 4.320 0.000 0.000 0.204 619 K C 2.074 178.646 176.600 -0.047 0.000 1.052 619 K CA 1.302 57.409 56.287 -0.299 0.000 0.945 619 K CB 0.036 32.147 32.500 -0.649 0.000 0.722 619 K HN 0.267 nan 8.250 nan 0.000 0.443 620 E N -0.000 120.175 120.200 -0.042 0.000 2.077 620 E HA -0.194 4.156 4.350 0.000 0.000 0.193 620 E C 1.739 178.377 176.600 0.063 0.000 0.989 620 E CA 1.089 57.500 56.400 0.018 0.000 0.800 620 E CB -0.126 29.584 29.700 0.017 0.000 0.746 620 E HN 0.426 nan 8.360 nan 0.000 0.452 621 A N 0.503 123.377 122.820 0.091 0.000 1.898 621 A HA -0.140 4.180 4.320 0.000 0.000 0.216 621 A C 2.006 179.652 177.584 0.103 0.000 1.181 621 A CA 1.137 53.234 52.037 0.099 0.000 0.620 621 A CB -0.890 18.187 19.000 0.129 0.000 0.819 621 A HN 0.495 nan 8.150 nan 0.000 0.442 622 F N 1.096 121.050 119.950 0.007 0.000 2.102 622 F HA -0.193 4.334 4.527 0.000 0.000 0.298 622 F C 1.572 177.376 175.800 0.006 0.000 1.105 622 F CA 2.159 60.162 58.000 0.004 0.000 1.239 622 F CB -0.039 38.987 39.000 0.044 0.000 0.991 622 F HN 0.228 nan 8.300 nan 0.000 0.474 623 D N -0.607 119.951 120.400 0.262 0.000 2.312 623 D HA -0.099 4.541 4.640 0.000 0.000 0.211 623 D C 2.382 178.708 176.300 0.043 0.000 0.964 623 D CA 1.202 55.302 54.000 0.166 0.000 0.877 623 D CB -0.396 40.486 40.800 0.136 0.000 0.924 623 D HN 0.364 nan 8.370 nan 0.000 0.515 624 S N -0.516 115.194 115.700 0.018 0.000 2.522 624 S HA -0.107 4.363 4.470 0.000 0.000 0.227 624 S C 1.906 176.481 174.600 -0.042 0.000 0.986 624 S CA 1.217 59.411 58.200 -0.010 0.000 0.929 624 S CB -0.567 62.633 63.200 0.001 0.000 0.769 624 S HN 0.304 nan 8.310 nan 0.000 0.529 625 T N -1.748 112.755 114.554 -0.084 0.000 3.043 625 T HA 0.260 4.611 4.350 0.000 0.000 0.263 625 T C 0.702 175.352 174.700 -0.083 0.000 1.094 625 T CA 0.519 62.553 62.100 -0.110 0.000 1.127 625 T CB -0.157 68.589 68.868 -0.203 0.000 0.905 625 T HN 0.384 nan 8.240 nan 0.000 0.490 626 S N -0.848 114.813 115.700 -0.065 0.000 2.565 626 S HA 0.487 4.957 4.470 0.000 0.000 0.269 626 S C 0.021 174.582 174.600 -0.065 0.000 1.153 626 S CA -0.936 57.242 58.200 -0.036 0.000 0.835 626 S CB 1.509 64.724 63.200 0.025 0.000 1.122 626 S HN 0.189 nan 8.310 nan 0.000 0.462 627 R N 1.232 121.621 120.500 -0.185 0.000 2.115 627 R HA 0.162 4.502 4.340 0.000 0.000 0.230 627 R C 1.066 177.155 176.300 -0.352 0.000 1.111 627 R CA 1.750 57.639 56.100 -0.352 0.000 0.976 627 R CB -0.356 29.577 30.300 -0.613 0.000 0.870 627 R HN 0.628 nan 8.270 nan 0.000 0.445 628 F N 0.618 120.588 119.950 0.032 0.000 2.789 628 F HA 0.305 4.832 4.527 0.000 0.000 0.300 628 F C 0.953 176.805 175.800 0.087 0.000 1.132 628 F CA -0.373 57.657 58.000 0.050 0.000 1.404 628 F CB 0.060 39.084 39.000 0.040 0.000 1.114 628 F HN -0.083 nan 8.300 nan 0.000 0.584 629 A N 1.989 124.945 122.820 0.228 0.000 2.444 629 A HA 0.349 4.669 4.320 0.000 0.000 0.287 629 A C 0.372 178.124 177.584 0.280 0.000 1.195 629 A CA -0.099 52.111 52.037 0.288 0.000 0.858 629 A CB -0.196 18.913 19.000 0.182 0.000 1.117 629 A HN 0.281 nan 8.150 nan 0.000 0.521 630 R N 2.940 123.602 120.500 0.271 0.000 2.467 630 R HA 0.235 4.575 4.340 0.000 0.000 0.299 630 R C -1.380 174.992 176.300 0.119 0.000 1.120 630 R CA -0.819 55.387 56.100 0.176 0.000 0.940 630 R CB 1.386 31.764 30.300 0.131 0.000 1.161 630 R HN 0.680 nan 8.270 nan 0.000 0.506 631 L N 3.318 124.562 121.223 0.035 0.000 2.410 631 L HA 0.105 4.445 4.340 0.000 0.000 0.273 631 L C 0.207 177.121 176.870 0.073 0.000 1.144 631 L CA 0.687 55.433 54.840 -0.156 0.000 0.863 631 L CB 0.763 42.592 42.059 -0.384 0.000 1.140 631 L HN 0.486 nan 8.230 nan 0.000 0.463 632 Q N 3.138 122.979 119.800 0.068 0.000 2.162 632 Q HA 0.280 4.620 4.340 0.000 0.000 0.197 632 Q C -0.415 175.656 176.000 0.118 0.000 1.013 632 Q CA -0.893 54.972 55.803 0.103 0.000 1.040 632 Q CB 0.609 29.367 28.738 0.033 0.000 1.114 632 Q HN 0.467 nan 8.270 nan 0.000 0.547 633 K N 1.026 121.379 120.400 -0.078 0.000 2.484 633 K HA 0.004 4.325 4.320 0.000 0.000 0.280 633 K C -0.793 175.710 176.600 -0.161 0.000 1.013 633 K CA 0.041 56.139 56.287 -0.315 0.000 1.029 633 K CB 0.179 32.511 32.500 -0.280 0.000 0.902 633 K HN 0.382 nan 8.250 nan 0.000 0.481 634 L N 4.120 125.223 121.223 -0.199 0.000 2.367 634 L HA 0.115 4.455 4.340 0.000 0.000 0.275 634 L C 0.224 177.050 176.870 -0.074 0.000 1.129 634 L CA -0.222 54.551 54.840 -0.111 0.000 0.839 634 L CB 0.501 42.492 42.059 -0.114 0.000 1.133 634 L HN 0.653 nan 8.230 nan 0.000 0.453 635 H N 1.922 120.948 119.070 -0.074 0.000 2.488 635 H HA 0.417 4.973 4.556 0.000 0.000 0.322 635 H C -0.404 174.967 175.328 0.072 0.000 1.078 635 H CA -0.496 55.553 56.048 0.002 0.000 1.260 635 H CB 1.061 30.843 29.762 0.033 0.000 1.425 635 H HN 0.670 nan 8.280 nan 0.000 0.471 636 T N 1.549 116.042 114.554 -0.102 0.000 2.908 636 T HA 0.673 5.023 4.350 0.000 0.000 0.290 636 T C -0.647 174.048 174.700 -0.008 0.000 1.034 636 T CA -1.040 61.064 62.100 0.006 0.000 1.010 636 T CB 1.756 70.586 68.868 -0.064 0.000 1.068 636 T HN 0.464 nan 8.240 nan 0.000 0.481 637 S N 0.992 116.687 115.700 -0.008 0.000 2.603 637 S HA 0.511 4.981 4.470 0.000 0.000 0.274 637 S C -0.814 173.787 174.600 0.001 0.000 1.168 637 S CA -0.712 57.477 58.200 -0.019 0.000 0.963 637 S CB 0.844 64.019 63.200 -0.042 0.000 1.078 637 S HN 0.754 nan 8.310 nan 0.000 0.477 638 I N 2.514 123.092 120.570 0.013 0.000 2.488 638 I HA 0.651 4.822 4.170 0.000 0.000 0.299 638 I C 0.183 176.338 176.117 0.062 0.000 0.984 638 I CA -0.352 60.969 61.300 0.035 0.000 1.250 638 I CB 1.455 39.455 38.000 0.000 0.000 1.389 638 I HN 0.737 nan 8.210 nan 0.000 0.488 639 A N 4.912 127.793 122.820 0.102 0.000 2.815 639 A HA 0.644 4.965 4.320 0.000 0.000 0.318 639 A C 0.296 177.918 177.584 0.064 0.000 1.186 639 A CA 0.129 52.221 52.037 0.092 0.000 0.754 639 A CB 0.236 19.329 19.000 0.154 0.000 1.151 639 A HN 1.082 nan 8.150 nan 0.000 0.452 640 G N 2.878 111.697 108.800 0.032 0.000 2.565 640 G HA2 -0.382 3.578 3.960 0.000 0.000 0.295 640 G HA3 -0.382 3.578 3.960 0.000 0.000 0.295 640 G C 1.175 176.077 174.900 0.002 0.000 1.165 640 G CA 0.840 45.950 45.100 0.017 0.000 0.977 640 G HN 1.548 nan 8.290 nan 0.000 0.546 641 R N 1.451 121.948 120.500 -0.004 0.000 2.299 641 R HA 0.127 4.467 4.340 0.000 0.000 0.197 641 R C 0.312 176.582 176.300 -0.050 0.000 0.971 641 R CA 0.742 56.827 56.100 -0.024 0.000 1.030 641 R CB -0.317 29.972 30.300 -0.019 0.000 0.932 641 R HN 0.413 nan 8.270 nan 0.000 0.477 642 N N 1.449 120.123 118.700 -0.043 0.000 2.525 642 N HA 0.198 4.938 4.740 0.000 0.000 0.271 642 N C -1.159 174.267 175.510 -0.140 0.000 1.194 642 N CA -0.355 52.619 53.050 -0.125 0.000 0.964 642 N CB 1.257 39.690 38.487 -0.090 0.000 1.126 642 N HN 0.098 nan 8.380 nan 0.000 0.452 643 L N 2.391 123.446 121.223 -0.280 0.000 2.441 643 L HA 0.406 4.746 4.340 0.000 0.000 0.270 643 L C -1.890 174.771 176.870 -0.348 0.000 0.973 643 L CA -0.651 54.068 54.840 -0.203 0.000 0.842 643 L CB 0.630 42.606 42.059 -0.139 0.000 1.239 643 L HN 0.420 nan 8.230 nan 0.000 0.406 644 Y N 5.816 125.997 120.300 -0.198 0.000 2.335 644 Y HA 0.612 5.162 4.550 0.000 0.000 0.339 644 Y C -0.009 175.795 175.900 -0.160 0.000 0.987 644 Y CA -0.409 57.531 58.100 -0.268 0.000 1.140 644 Y CB 1.221 39.238 38.460 -0.738 0.000 1.173 644 Y HN 0.405 nan 8.280 nan 0.000 0.486 645 I N 4.295 124.944 120.570 0.132 0.000 2.382 645 I HA 0.391 4.562 4.170 0.000 0.000 0.286 645 I C -0.175 176.056 176.117 0.190 0.000 1.002 645 I CA -0.760 60.588 61.300 0.081 0.000 1.135 645 I CB 1.492 39.469 38.000 -0.040 0.000 1.288 645 I HN 0.445 nan 8.210 nan 0.000 0.448 646 R N 6.056 126.680 120.500 0.207 0.000 2.230 646 R HA 0.419 4.759 4.340 0.000 0.000 0.337 646 R C -1.189 175.127 176.300 0.026 0.000 1.063 646 R CA -0.551 55.681 56.100 0.219 0.000 0.935 646 R CB 0.421 30.842 30.300 0.202 0.000 1.121 646 R HN 0.350 nan 8.270 nan 0.000 0.486 647 F N 2.191 122.229 119.950 0.147 0.000 2.412 647 F HA 0.201 4.728 4.527 0.000 0.000 0.348 647 F C 0.662 176.482 175.800 0.034 0.000 1.102 647 F CA 0.128 58.163 58.000 0.059 0.000 1.196 647 F CB 1.159 40.233 39.000 0.123 0.000 1.144 647 F HN 0.345 nan 8.300 nan 0.000 0.541 648 Q N 2.474 122.333 119.800 0.099 0.000 2.285 648 Q HA 0.589 4.929 4.340 0.000 0.000 0.269 648 Q C -1.345 174.673 176.000 0.031 0.000 1.030 648 Q CA -0.504 55.345 55.803 0.078 0.000 0.788 648 Q CB 2.047 30.812 28.738 0.045 0.000 1.266 648 Q HN 0.716 nan 8.270 nan 0.000 0.438 649 S N 2.657 118.422 115.700 0.108 0.000 2.550 649 S HA 0.585 5.055 4.470 0.000 0.000 0.270 649 S C -1.190 173.497 174.600 0.145 0.000 1.145 649 S CA -0.730 57.552 58.200 0.136 0.000 0.852 649 S CB 1.348 64.711 63.200 0.272 0.000 1.119 649 S HN 0.735 nan 8.310 nan 0.000 0.465 650 R N 0.984 121.562 120.500 0.131 0.000 2.774 650 R HA 0.401 4.741 4.340 0.000 0.000 0.269 650 R C 0.373 176.755 176.300 0.137 0.000 1.068 650 R CA 0.523 56.689 56.100 0.110 0.000 1.180 650 R CB 0.464 30.825 30.300 0.102 0.000 1.077 650 R HN 0.734 nan 8.270 nan 0.000 0.513 651 S N -0.600 115.140 115.700 0.066 0.000 2.949 651 S HA 0.280 4.750 4.470 0.000 0.000 0.246 651 S C 0.718 175.183 174.600 -0.225 0.000 0.899 651 S CA -0.294 57.914 58.200 0.013 0.000 1.091 651 S CB 0.605 63.810 63.200 0.010 0.000 1.199 651 S HN 1.069 nan 8.310 nan 0.000 0.507 652 G N 3.058 111.713 108.800 -0.242 0.000 2.611 652 G HA2 -0.335 3.626 3.960 0.000 0.000 0.301 652 G HA3 -0.335 3.626 3.960 0.000 0.000 0.301 652 G C 0.159 174.887 174.900 -0.288 0.000 1.233 652 G CA 0.827 45.643 45.100 -0.474 0.000 0.993 652 G HN 0.476 nan 8.290 nan 0.000 0.553 653 D N 1.873 122.075 120.400 -0.330 0.000 2.349 653 D HA 0.397 5.037 4.640 0.000 0.000 0.214 653 D C 1.435 177.633 176.300 -0.169 0.000 1.063 653 D CA 0.789 54.676 54.000 -0.189 0.000 0.847 653 D CB 0.165 40.876 40.800 -0.148 0.000 0.933 653 D HN 0.749 nan 8.370 nan 0.000 0.513 654 A N 1.206 123.901 122.820 -0.208 0.000 2.386 654 A HA 0.127 4.447 4.320 0.000 0.000 0.248 654 A C 1.400 178.926 177.584 -0.097 0.000 1.082 654 A CA -0.326 51.627 52.037 -0.141 0.000 0.789 654 A CB 0.823 19.739 19.000 -0.141 0.000 1.025 654 A HN 0.008 nan 8.150 nan 0.000 0.490 655 M N 1.412 120.967 119.600 -0.075 0.000 2.149 655 M HA -0.086 4.394 4.480 0.000 0.000 0.261 655 M C 1.358 177.647 176.300 -0.018 0.000 1.064 655 M CA 2.676 57.946 55.300 -0.050 0.000 1.102 655 M CB -0.709 31.861 32.600 -0.050 0.000 1.369 655 M HN 1.640 nan 8.290 nan 0.000 0.408 656 G N -0.818 107.973 108.800 -0.016 0.000 2.184 656 G HA2 -0.279 3.681 3.960 0.000 0.000 0.206 656 G HA3 -0.279 3.681 3.960 0.000 0.000 0.206 656 G C 0.671 175.590 174.900 0.033 0.000 0.995 656 G CA 0.647 45.754 45.100 0.012 0.000 0.651 656 G HN 0.431 nan 8.290 nan 0.000 0.511 657 M N 1.126 120.741 119.600 0.025 0.000 2.080 657 M HA 0.045 4.525 4.480 0.000 0.000 0.260 657 M C 2.272 178.587 176.300 0.025 0.000 1.068 657 M CA 2.508 57.828 55.300 0.035 0.000 1.109 657 M CB -0.457 32.160 32.600 0.029 0.000 1.342 657 M HN 0.342 nan 8.290 nan 0.000 0.405 658 N N -0.760 117.946 118.700 0.010 0.000 2.216 658 N HA -0.142 4.598 4.740 0.000 0.000 0.183 658 N C 1.782 177.283 175.510 -0.015 0.000 1.017 658 N CA 1.437 54.486 53.050 -0.002 0.000 0.861 658 N CB -0.324 38.160 38.487 -0.004 0.000 0.986 658 N HN 0.465 nan 8.380 nan 0.000 0.428 659 M N 0.710 120.307 119.600 -0.004 0.000 2.132 659 M HA -0.072 4.408 4.480 0.000 0.000 0.263 659 M C 1.589 177.856 176.300 -0.056 0.000 1.065 659 M CA 1.153 56.443 55.300 -0.016 0.000 1.122 659 M CB 0.065 32.685 32.600 0.033 0.000 1.365 659 M HN -0.020 nan 8.290 nan 0.000 0.411 660 I N -0.225 120.359 120.570 0.023 0.000 2.439 660 I HA -0.172 3.998 4.170 0.000 0.000 0.251 660 I C 2.241 178.357 176.117 -0.001 0.000 1.139 660 I CA 1.014 62.373 61.300 0.098 0.000 1.438 660 I CB -1.223 36.900 38.000 0.205 0.000 1.085 660 I HN 0.272 nan 8.210 nan 0.000 0.427 661 S N 0.545 116.234 115.700 -0.018 0.000 2.406 661 S HA -0.159 4.311 4.470 0.000 0.000 0.228 661 S C 2.006 176.539 174.600 -0.111 0.000 1.020 661 S CA 1.072 59.248 58.200 -0.040 0.000 0.965 661 S CB -0.041 63.152 63.200 -0.012 0.000 0.798 661 S HN 0.392 nan 8.310 nan 0.000 0.488 662 K N 1.074 121.389 120.400 -0.142 0.000 2.062 662 K HA -0.015 4.305 4.320 0.000 0.000 0.205 662 K C 2.195 178.619 176.600 -0.294 0.000 1.051 662 K CA 1.116 57.300 56.287 -0.171 0.000 0.941 662 K CB -0.483 31.936 32.500 -0.136 0.000 0.719 662 K HN 0.341 nan 8.250 nan 0.000 0.440 663 G N -0.359 108.128 108.800 -0.520 0.000 2.422 663 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 663 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 663 G C 1.349 175.835 174.900 -0.691 0.000 1.140 663 G CA 1.149 45.644 45.100 -1.009 0.000 0.775 663 G HN 0.308 nan 8.290 nan 0.000 0.545 664 T N 0.219 114.520 114.554 -0.422 0.000 2.857 664 T HA -0.018 4.332 4.350 0.000 0.000 0.266 664 T C 2.111 176.617 174.700 -0.323 0.000 1.048 664 T CA 1.285 63.111 62.100 -0.457 0.000 1.139 664 T CB -0.022 68.645 68.868 -0.335 0.000 0.874 664 T HN 0.417 nan 8.240 nan 0.000 0.455 665 E N 0.382 120.461 120.200 -0.202 0.000 2.106 665 E HA -0.115 4.236 4.350 0.000 0.000 0.192 665 E C 2.179 178.727 176.600 -0.087 0.000 0.984 665 E CA 0.816 57.145 56.400 -0.118 0.000 0.806 665 E CB 0.062 29.707 29.700 -0.091 0.000 0.750 665 E HN 0.119 nan 8.360 nan 0.000 0.458 666 K N 0.504 120.839 120.400 -0.108 0.000 2.155 666 K HA -0.020 4.300 4.320 0.000 0.000 0.203 666 K C 1.640 178.249 176.600 0.014 0.000 1.052 666 K CA 1.188 57.444 56.287 -0.052 0.000 0.948 666 K CB -0.194 32.257 32.500 -0.081 0.000 0.728 666 K HN 0.105 nan 8.250 nan 0.000 0.448 667 A N 0.441 123.266 122.820 0.009 0.000 1.898 667 A HA -0.041 4.279 4.320 0.000 0.000 0.216 667 A C 2.105 179.796 177.584 0.179 0.000 1.181 667 A CA 1.330 53.451 52.037 0.140 0.000 0.620 667 A CB -0.590 18.526 19.000 0.194 0.000 0.819 667 A HN 0.292 nan 8.150 nan 0.000 0.442 668 L N -0.819 120.462 121.223 0.096 0.000 2.156 668 L HA -0.096 4.244 4.340 0.000 0.000 0.208 668 L C 2.811 179.767 176.870 0.144 0.000 1.095 668 L CA 1.218 56.146 54.840 0.147 0.000 0.770 668 L CB -0.342 41.766 42.059 0.082 0.000 0.914 668 L HN 0.460 nan 8.230 nan 0.000 0.439 669 S N 0.121 115.879 115.700 0.098 0.000 2.383 669 S HA -0.200 4.270 4.470 0.000 0.000 0.227 669 S C 2.048 176.753 174.600 0.175 0.000 1.026 669 S CA 1.477 59.742 58.200 0.108 0.000 0.981 669 S CB 0.014 63.246 63.200 0.053 0.000 0.818 669 S HN 0.211 nan 8.310 nan 0.000 0.472 670 K N 1.080 121.588 120.400 0.180 0.000 2.097 670 K HA 0.084 4.404 4.320 0.000 0.000 0.205 670 K C 1.866 178.647 176.600 0.302 0.000 1.050 670 K CA 0.979 57.405 56.287 0.231 0.000 0.938 670 K CB -0.774 31.866 32.500 0.232 0.000 0.718 670 K HN 0.364 nan 8.250 nan 0.000 0.442 671 L N 0.648 122.041 121.223 0.284 0.000 2.141 671 L HA -0.106 4.234 4.340 0.000 0.000 0.209 671 L C 2.183 179.214 176.870 0.269 0.000 1.094 671 L CA 1.863 56.867 54.840 0.272 0.000 0.763 671 L CB -0.693 41.536 42.059 0.284 0.000 0.908 671 L HN 0.470 nan 8.230 nan 0.000 0.437 672 H N -0.563 118.595 119.070 0.146 0.000 2.495 672 H HA -0.088 4.468 4.556 0.000 0.000 0.287 672 H C 1.685 177.041 175.328 0.046 0.000 1.033 672 H CA 1.347 57.454 56.048 0.099 0.000 1.307 672 H CB 0.477 30.278 29.762 0.065 0.000 1.401 672 H HN 0.547 nan 8.280 nan 0.000 0.555 673 E N -0.272 119.939 120.200 0.017 0.000 2.106 673 E HA -0.168 4.182 4.350 0.000 0.000 0.192 673 E C 1.502 177.903 176.600 -0.332 0.000 0.984 673 E CA 0.981 57.290 56.400 -0.152 0.000 0.806 673 E CB 0.008 29.648 29.700 -0.100 0.000 0.750 673 E HN 0.554 nan 8.360 nan 0.000 0.458 674 Y N -1.088 119.011 120.300 -0.335 0.000 2.475 674 Y HA 0.051 4.601 4.550 0.000 0.000 0.289 674 Y C 0.448 175.762 175.900 -0.978 0.000 1.121 674 Y CA 0.488 58.182 58.100 -0.677 0.000 1.257 674 Y CB 0.470 38.339 38.460 -0.984 0.000 1.026 674 Y HN -0.104 nan 8.280 nan 0.000 0.555 675 F N 0.841 120.678 119.950 -0.187 0.000 2.686 675 F HA 0.339 4.867 4.527 0.000 0.000 0.365 675 F C -1.999 173.655 175.800 -0.243 0.000 1.196 675 F CA -2.246 55.642 58.000 -0.187 0.000 1.198 675 F CB 1.246 40.154 39.000 -0.153 0.000 1.454 675 F HN -0.177 nan 8.300 nan 0.000 0.539 676 P HA -0.111 nan 4.420 nan 0.000 0.230 676 P C 0.706 177.940 177.300 -0.109 0.000 1.158 676 P CA 1.170 64.001 63.100 -0.448 0.000 0.769 676 P CB 0.391 31.896 31.700 -0.325 0.000 0.807 677 E N -0.685 119.522 120.200 0.012 0.000 2.481 677 E HA 0.034 4.384 4.350 0.000 0.000 0.195 677 E C 1.030 177.690 176.600 0.098 0.000 1.047 677 E CA -0.043 56.395 56.400 0.062 0.000 0.867 677 E CB -0.132 29.598 29.700 0.050 0.000 0.858 677 E HN 0.360 nan 8.360 nan 0.000 0.513 678 M N 2.175 121.865 119.600 0.149 0.000 2.217 678 M HA -0.008 4.472 4.480 0.000 0.000 0.352 678 M C -0.061 176.331 176.300 0.154 0.000 1.376 678 M CA 0.192 55.576 55.300 0.139 0.000 1.107 678 M CB 0.570 33.265 32.600 0.158 0.000 1.723 678 M HN -0.167 nan 8.290 nan 0.000 0.461 679 Q N 5.408 125.244 119.800 0.059 0.000 2.278 679 Q HA 0.382 4.722 4.340 0.000 0.000 0.257 679 Q C -1.362 174.634 176.000 -0.006 0.000 0.928 679 Q CA -0.501 55.313 55.803 0.018 0.000 0.932 679 Q CB 0.942 29.682 28.738 0.003 0.000 1.221 679 Q HN 0.819 nan 8.270 nan 0.000 0.434 680 I N 5.857 126.411 120.570 -0.026 0.000 2.278 680 I HA -0.028 4.143 4.170 0.000 0.000 0.296 680 I C 0.778 176.879 176.117 -0.026 0.000 1.121 680 I CA -0.256 61.030 61.300 -0.024 0.000 1.267 680 I CB 0.647 38.627 38.000 -0.033 0.000 1.447 680 I HN 0.753 nan 8.210 nan 0.000 0.509 681 L N 6.769 127.975 121.223 -0.030 0.000 2.072 681 L HA 0.255 4.595 4.340 0.000 0.000 0.205 681 L C 0.857 177.723 176.870 -0.007 0.000 1.079 681 L CA 1.228 56.054 54.840 -0.024 0.000 0.752 681 L CB -0.064 41.972 42.059 -0.039 0.000 0.906 681 L HN 0.657 nan 8.230 nan 0.000 0.436 682 A N -2.476 120.344 122.820 0.001 0.000 2.555 682 A HA 0.419 4.739 4.320 0.000 0.000 0.297 682 A C 0.288 177.897 177.584 0.043 0.000 1.060 682 A CA 0.112 52.163 52.037 0.024 0.000 0.710 682 A CB 0.529 19.554 19.000 0.041 0.000 1.282 682 A HN -0.117 nan 8.150 nan 0.000 0.399 683 V N 1.554 121.493 119.914 0.042 0.000 2.594 683 V HA 0.025 4.145 4.120 0.000 0.000 0.253 683 V C 1.008 177.159 176.094 0.095 0.000 1.069 683 V CA 2.659 64.991 62.300 0.054 0.000 1.082 683 V CB 0.180 32.019 31.823 0.026 0.000 0.680 683 V HN 1.170 nan 8.190 nan 0.000 0.469 684 S N -0.448 115.310 115.700 0.097 0.000 2.640 684 S HA 0.608 5.078 4.470 0.000 0.000 0.320 684 S C 0.517 175.206 174.600 0.148 0.000 1.097 684 S CA -0.033 58.246 58.200 0.132 0.000 1.092 684 S CB 1.178 64.443 63.200 0.108 0.000 0.988 684 S HN 0.485 nan 8.310 nan 0.000 0.470 685 G N 3.157 112.085 108.800 0.213 0.000 3.609 685 G HA2 0.199 4.159 3.960 0.000 0.000 0.280 685 G HA3 0.199 4.159 3.960 0.000 0.000 0.280 685 G C 0.425 175.515 174.900 0.315 0.000 1.155 685 G CA -0.585 44.681 45.100 0.276 0.000 0.876 685 G HN 0.819 nan 8.290 nan 0.000 0.535 686 N N -1.543 117.293 118.700 0.227 0.000 2.800 686 N HA -0.234 4.506 4.740 0.000 0.000 0.250 686 N C 0.364 176.000 175.510 0.209 0.000 1.078 686 N CA 0.817 53.972 53.050 0.176 0.000 0.804 686 N CB -1.548 37.015 38.487 0.128 0.000 1.135 686 N HN 0.524 nan 8.380 nan 0.000 0.565 687 Y N -0.223 120.150 120.300 0.121 0.000 2.468 687 Y HA 0.221 4.771 4.550 0.000 0.000 0.268 687 Y C 1.716 177.665 175.900 0.083 0.000 1.177 687 Y CA -0.057 58.095 58.100 0.087 0.000 1.265 687 Y CB 0.003 38.570 38.460 0.177 0.000 1.103 687 Y HN 0.361 nan 8.280 nan 0.000 0.522 688 C N -0.925 118.431 119.300 0.093 0.000 2.473 688 C HA -0.037 4.423 4.460 0.000 0.000 0.279 688 C C 1.178 176.141 174.990 -0.046 0.000 1.250 688 C CA 0.949 59.996 59.018 0.048 0.000 1.713 688 C CB -1.160 26.637 27.740 0.095 0.000 2.066 688 C HN 0.310 nan 8.230 nan 0.000 0.474 689 T N 0.914 115.443 114.554 -0.041 0.000 2.824 689 T HA 0.397 4.747 4.350 0.000 0.000 0.280 689 T C -1.036 173.681 174.700 0.029 0.000 0.995 689 T CA 0.102 62.206 62.100 0.007 0.000 1.009 689 T CB 1.404 70.266 68.868 -0.010 0.000 0.955 689 T HN 0.312 nan 8.240 nan 0.000 0.452 690 D N 1.942 122.371 120.400 0.048 0.000 2.303 690 D HA 0.318 4.958 4.640 0.000 0.000 0.236 690 D C 0.092 176.419 176.300 0.045 0.000 1.068 690 D CA -0.496 53.534 54.000 0.050 0.000 0.830 690 D CB 0.444 41.280 40.800 0.059 0.000 1.109 690 D HN 0.505 nan 8.370 nan 0.000 0.496 691 K N 0.847 121.272 120.400 0.041 0.000 3.209 691 K HA -0.232 4.088 4.320 0.000 0.000 0.289 691 K C -0.542 176.073 176.600 0.025 0.000 1.191 691 K CA 0.784 57.092 56.287 0.035 0.000 0.851 691 K CB -0.976 31.547 32.500 0.038 0.000 1.242 691 K HN 0.336 nan 8.250 nan 0.000 0.480 692 K N 0.136 120.549 120.400 0.022 0.000 2.435 692 K HA 0.380 4.700 4.320 0.000 0.000 0.251 692 K C -2.717 173.887 176.600 0.006 0.000 0.954 692 K CA -2.067 54.228 56.287 0.013 0.000 0.820 692 K CB 1.341 33.851 32.500 0.018 0.000 1.292 692 K HN -0.229 nan 8.250 nan 0.000 0.436 693 P HA 0.227 nan 4.420 nan 0.000 0.271 693 P C -1.413 175.880 177.300 -0.012 0.000 1.226 693 P CA -0.322 62.768 63.100 -0.017 0.000 0.765 693 P CB 0.951 32.629 31.700 -0.038 0.000 0.835 694 A N 2.768 125.587 122.820 -0.003 0.000 2.459 694 A HA 0.576 4.896 4.320 0.000 0.000 0.296 694 A C 0.951 178.550 177.584 0.025 0.000 1.039 694 A CA -0.204 51.831 52.037 -0.002 0.000 0.698 694 A CB 1.402 20.391 19.000 -0.018 0.000 1.261 694 A HN 0.395 nan 8.150 nan 0.000 0.405 695 A N 1.946 124.782 122.820 0.026 0.000 2.019 695 A HA -0.053 4.267 4.320 0.000 0.000 0.219 695 A C 1.749 179.386 177.584 0.088 0.000 1.164 695 A CA 1.754 53.845 52.037 0.089 0.000 0.644 695 A CB -0.542 18.499 19.000 0.068 0.000 0.805 695 A HN 1.188 nan 8.150 nan 0.000 0.449 696 I N -0.274 120.280 120.570 -0.027 0.000 2.361 696 I HA -0.255 3.916 4.170 0.000 0.000 0.251 696 I C 1.811 177.871 176.117 -0.095 0.000 1.133 696 I CA 1.465 62.685 61.300 -0.133 0.000 1.413 696 I CB -0.160 37.640 38.000 -0.334 0.000 1.073 696 I HN 0.273 nan 8.210 nan 0.000 0.424 697 N N 0.532 119.216 118.700 -0.025 0.000 2.142 697 N HA -0.251 4.489 4.740 0.000 0.000 0.186 697 N C 1.489 177.053 175.510 0.090 0.000 1.023 697 N CA 1.439 54.498 53.050 0.016 0.000 0.852 697 N CB -0.638 37.876 38.487 0.046 0.000 0.998 697 N HN 0.616 nan 8.380 nan 0.000 0.424 698 W N 1.280 122.551 121.300 -0.047 0.000 2.363 698 W HA -0.052 4.608 4.660 0.000 0.000 0.296 698 W C 1.325 177.824 176.519 -0.033 0.000 1.212 698 W CA 0.790 58.120 57.345 -0.024 0.000 1.260 698 W CB -0.035 29.425 29.460 -0.001 0.000 1.131 698 W HN 0.007 nan 8.180 nan 0.000 0.530 699 I N -0.036 120.505 120.570 -0.048 0.000 2.628 699 I HA -0.124 4.046 4.170 0.000 0.000 0.255 699 I C 2.226 178.247 176.117 -0.160 0.000 1.119 699 I CA 0.829 62.038 61.300 -0.151 0.000 1.448 699 I CB -0.357 37.627 38.000 -0.028 0.000 1.133 699 I HN -0.267 nan 8.210 nan 0.000 0.438 700 E N 0.936 121.054 120.200 -0.136 0.000 2.447 700 E HA 0.192 4.542 4.350 0.000 0.000 0.195 700 E C 0.799 177.332 176.600 -0.112 0.000 1.028 700 E CA 0.525 56.845 56.400 -0.134 0.000 0.876 700 E CB 0.463 30.052 29.700 -0.185 0.000 0.885 700 E HN 0.406 nan 8.360 nan 0.000 0.500 701 G N 1.688 110.424 108.800 -0.107 0.000 2.758 701 G HA2 -0.252 3.708 3.960 0.000 0.000 0.686 701 G HA3 -0.252 3.708 3.960 0.000 0.000 0.686 701 G C -0.468 174.405 174.900 -0.045 0.000 1.389 701 G CA -0.107 44.948 45.100 -0.075 0.000 0.845 701 G HN 0.189 nan 8.290 nan 0.000 0.572 702 R N 0.371 120.862 120.500 -0.016 0.000 2.536 702 R HA 0.571 4.911 4.340 0.000 0.000 0.269 702 R C 0.937 177.249 176.300 0.020 0.000 1.113 702 R CA 0.747 56.849 56.100 0.004 0.000 0.948 702 R CB 1.112 31.418 30.300 0.010 0.000 1.237 702 R HN 2.797 nan 8.270 nan 0.000 0.441 703 G N 3.472 112.287 108.800 0.025 0.000 2.556 703 G HA2 -0.284 3.676 3.960 0.000 0.000 0.283 703 G HA3 -0.284 3.676 3.960 0.000 0.000 0.283 703 G C -1.096 173.814 174.900 0.015 0.000 1.177 703 G CA -0.057 45.059 45.100 0.026 0.000 0.978 703 G HN 0.464 nan 8.290 nan 0.000 0.554 704 K N 1.341 121.751 120.400 0.016 0.000 2.248 704 K HA 0.567 4.887 4.320 0.000 0.000 0.281 704 K C -0.377 176.223 176.600 0.001 0.000 1.054 704 K CA -0.197 56.094 56.287 0.006 0.000 0.903 704 K CB 1.507 34.010 32.500 0.006 0.000 1.077 704 K HN 0.418 nan 8.250 nan 0.000 0.474 705 S N 1.769 117.460 115.700 -0.015 0.000 2.457 705 S HA 0.478 4.948 4.470 0.000 0.000 0.289 705 S C -0.119 174.464 174.600 -0.028 0.000 1.163 705 S CA -0.766 57.415 58.200 -0.033 0.000 1.078 705 S CB 1.024 64.190 63.200 -0.058 0.000 0.987 705 S HN 0.287 nan 8.310 nan 0.000 0.482 706 V N 3.215 123.114 119.914 -0.026 0.000 2.925 706 V HA 0.670 4.790 4.120 0.000 0.000 0.311 706 V C -0.588 175.494 176.094 -0.019 0.000 1.104 706 V CA -0.757 61.533 62.300 -0.018 0.000 0.954 706 V CB 2.120 33.938 31.823 -0.010 0.000 1.022 706 V HN 0.598 nan 8.190 nan 0.000 0.427 707 V N 3.037 122.943 119.914 -0.013 0.000 2.789 707 V HA 0.819 4.939 4.120 0.000 0.000 0.311 707 V C -1.017 175.076 176.094 -0.002 0.000 1.073 707 V CA -0.204 62.092 62.300 -0.007 0.000 0.921 707 V CB 1.905 33.725 31.823 -0.004 0.000 1.009 707 V HN 1.147 nan 8.190 nan 0.000 0.426 708 C N 5.564 124.860 119.300 -0.006 0.000 2.994 708 C HA 0.934 5.394 4.460 0.000 0.000 0.305 708 C C -0.943 174.025 174.990 -0.036 0.000 1.251 708 C CA 0.015 59.026 59.018 -0.011 0.000 1.478 708 C CB 1.499 29.229 27.740 -0.017 0.000 1.922 708 C HN 1.132 nan 8.230 nan 0.000 0.472 709 E N 2.946 123.124 120.200 -0.037 0.000 2.430 709 E HA 0.822 5.172 4.350 0.000 0.000 0.279 709 E C -1.360 175.199 176.600 -0.070 0.000 1.003 709 E CA -0.757 55.582 56.400 -0.102 0.000 0.801 709 E CB 1.851 31.544 29.700 -0.012 0.000 1.313 709 E HN 1.273 nan 8.360 nan 0.000 0.459 710 A N 0.630 123.369 122.820 -0.134 0.000 2.597 710 A HA 0.548 4.868 4.320 0.000 0.000 0.292 710 A C -1.701 175.869 177.584 -0.024 0.000 1.057 710 A CA -0.672 51.341 52.037 -0.040 0.000 0.674 710 A CB 1.760 20.740 19.000 -0.033 0.000 1.278 710 A HN 0.379 nan 8.150 nan 0.000 0.416 711 V N 2.535 122.483 119.914 0.057 0.000 2.409 711 V HA 0.442 4.563 4.120 0.000 0.000 0.291 711 V C -0.696 175.427 176.094 0.048 0.000 1.020 711 V CA -0.515 61.837 62.300 0.087 0.000 0.848 711 V CB 1.392 33.293 31.823 0.130 0.000 0.990 711 V HN 0.637 nan 8.190 nan 0.000 0.430 712 I N 6.609 127.201 120.570 0.038 0.000 2.312 712 I HA 0.401 4.571 4.170 0.000 0.000 0.290 712 I C -2.322 173.816 176.117 0.034 0.000 1.008 712 I CA -2.977 58.340 61.300 0.029 0.000 1.226 712 I CB 1.080 39.091 38.000 0.019 0.000 1.371 712 I HN 0.338 nan 8.210 nan 0.000 0.468 713 P HA 0.039 nan 4.420 nan 0.000 0.266 713 P C 0.749 178.065 177.300 0.026 0.000 1.193 713 P CA 0.081 63.199 63.100 0.028 0.000 0.770 713 P CB 0.831 32.546 31.700 0.024 0.000 0.836 714 A N 3.684 126.519 122.820 0.024 0.000 1.940 714 A HA -0.256 4.064 4.320 0.000 0.000 0.219 714 A C 2.091 179.687 177.584 0.020 0.000 1.176 714 A CA 1.885 53.935 52.037 0.022 0.000 0.631 714 A CB -1.113 17.899 19.000 0.020 0.000 0.814 714 A HN 0.602 nan 8.150 nan 0.000 0.446 715 K N -0.313 120.098 120.400 0.019 0.000 2.057 715 K HA -0.105 4.215 4.320 0.000 0.000 0.207 715 K C 1.749 178.360 176.600 0.019 0.000 1.049 715 K CA 1.687 57.985 56.287 0.017 0.000 0.931 715 K CB -0.250 32.260 32.500 0.015 0.000 0.714 715 K HN 0.258 nan 8.250 nan 0.000 0.440 716 V N 0.779 120.705 119.914 0.020 0.000 2.515 716 V HA -0.187 3.933 4.120 0.000 0.000 0.250 716 V C 2.269 178.377 176.094 0.023 0.000 1.058 716 V CA 1.253 63.565 62.300 0.020 0.000 1.064 716 V CB 0.016 31.851 31.823 0.021 0.000 0.675 716 V HN 0.156 nan 8.190 nan 0.000 0.461 717 V N -0.148 119.780 119.914 0.023 0.000 2.427 717 V HA -0.224 3.896 4.120 0.000 0.000 0.248 717 V C 2.567 178.678 176.094 0.029 0.000 1.051 717 V CA 1.926 64.241 62.300 0.025 0.000 1.048 717 V CB -0.731 31.105 31.823 0.022 0.000 0.666 717 V HN 0.465 nan 8.190 nan 0.000 0.456 718 R N -0.301 120.214 120.500 0.026 0.000 2.062 718 R HA -0.094 4.246 4.340 0.000 0.000 0.229 718 R C 2.302 178.621 176.300 0.032 0.000 1.128 718 R CA 1.561 57.678 56.100 0.029 0.000 0.960 718 R CB -0.132 30.181 30.300 0.023 0.000 0.855 718 R HN 0.604 nan 8.270 nan 0.000 0.432 719 E N -0.396 119.818 120.200 0.025 0.000 2.166 719 E HA -0.041 4.309 4.350 0.000 0.000 0.192 719 E C 1.955 178.567 176.600 0.020 0.000 0.967 719 E CA 0.710 57.122 56.400 0.020 0.000 0.840 719 E CB 0.392 30.102 29.700 0.015 0.000 0.795 719 E HN 0.064 nan 8.360 nan 0.000 0.470 720 V N 1.192 121.120 119.914 0.023 0.000 2.374 720 V HA -0.100 4.020 4.120 0.000 0.000 0.241 720 V C 2.061 178.175 176.094 0.034 0.000 1.034 720 V CA 1.099 63.414 62.300 0.024 0.000 1.037 720 V CB -0.164 31.673 31.823 0.023 0.000 0.682 720 V HN 0.193 nan 8.190 nan 0.000 0.463 721 L N -0.279 120.968 121.223 0.040 0.000 2.558 721 L HA 0.170 4.510 4.340 0.000 0.000 0.225 721 L C 0.738 177.658 176.870 0.082 0.000 1.128 721 L CA 0.087 54.958 54.840 0.052 0.000 0.868 721 L CB -0.140 41.943 42.059 0.039 0.000 1.006 721 L HN 0.261 nan 8.230 nan 0.000 0.454 722 K N 0.517 120.966 120.400 0.082 0.000 3.071 722 K HA -0.187 4.134 4.320 0.000 0.000 0.265 722 K C 0.177 176.855 176.600 0.130 0.000 1.060 722 K CA 1.003 57.368 56.287 0.131 0.000 0.767 722 K CB -2.337 30.282 32.500 0.199 0.000 1.241 722 K HN 0.458 nan 8.250 nan 0.000 0.486 723 T N -1.491 113.099 114.554 0.061 0.000 2.618 723 T HA 0.595 4.945 4.350 0.000 0.000 0.293 723 T C -1.030 173.680 174.700 0.017 0.000 1.093 723 T CA 0.318 62.431 62.100 0.020 0.000 1.061 723 T CB 1.723 70.588 68.868 -0.006 0.000 1.498 723 T HN 0.266 nan 8.240 nan 0.000 0.494 724 T N -1.186 113.371 114.554 0.005 0.000 2.930 724 T HA 0.477 4.827 4.350 0.000 0.000 0.290 724 T C 1.057 175.762 174.700 0.009 0.000 1.052 724 T CA -0.319 61.786 62.100 0.009 0.000 1.017 724 T CB 1.054 69.926 68.868 0.006 0.000 1.137 724 T HN 0.448 nan 8.240 nan 0.000 0.511 725 T N 0.343 114.905 114.554 0.014 0.000 2.788 725 T HA -0.092 4.258 4.350 0.000 0.000 0.268 725 T C 1.643 176.352 174.700 0.015 0.000 1.044 725 T CA 1.738 63.849 62.100 0.018 0.000 1.139 725 T CB -0.334 68.549 68.868 0.025 0.000 0.867 725 T HN 0.821 nan 8.240 nan 0.000 0.454 726 E N 0.559 120.766 120.200 0.011 0.000 2.106 726 E HA -0.078 4.272 4.350 0.000 0.000 0.192 726 E C 2.364 178.966 176.600 0.003 0.000 0.984 726 E CA 0.888 57.294 56.400 0.009 0.000 0.806 726 E CB -0.143 29.561 29.700 0.006 0.000 0.750 726 E HN 0.479 nan 8.360 nan 0.000 0.458 727 A N 0.848 123.666 122.820 -0.003 0.000 1.930 727 A HA -0.150 4.170 4.320 0.000 0.000 0.217 727 A C 2.146 179.723 177.584 -0.011 0.000 1.175 727 A CA 1.171 53.201 52.037 -0.012 0.000 0.627 727 A CB -0.310 18.677 19.000 -0.023 0.000 0.815 727 A HN 0.246 nan 8.150 nan 0.000 0.443 728 M N -0.496 119.101 119.600 -0.005 0.000 2.086 728 M HA -0.070 4.410 4.480 0.000 0.000 0.261 728 M C 2.187 178.489 176.300 0.004 0.000 1.067 728 M CA 1.443 56.741 55.300 -0.003 0.000 1.116 728 M CB -1.116 31.486 32.600 0.003 0.000 1.348 728 M HN 0.416 nan 8.290 nan 0.000 0.407 729 I N -0.225 120.352 120.570 0.012 0.000 2.252 729 I HA -0.278 3.893 4.170 0.000 0.000 0.245 729 I C 2.461 178.587 176.117 0.015 0.000 1.102 729 I CA 1.208 62.519 61.300 0.020 0.000 1.385 729 I CB -0.415 37.601 38.000 0.027 0.000 1.064 729 I HN 0.380 nan 8.210 nan 0.000 0.414 730 E N 0.665 120.870 120.200 0.008 0.000 2.085 730 E HA -0.209 4.141 4.350 0.000 0.000 0.194 730 E C 2.259 178.860 176.600 0.001 0.000 0.994 730 E CA 1.563 57.966 56.400 0.004 0.000 0.801 730 E CB 0.157 29.856 29.700 -0.002 0.000 0.743 730 E HN 0.273 nan 8.360 nan 0.000 0.453 731 V N 0.969 120.880 119.914 -0.004 0.000 2.453 731 V HA -0.188 3.932 4.120 0.000 0.000 0.247 731 V C 2.120 178.214 176.094 -0.000 0.000 1.048 731 V CA 1.838 64.132 62.300 -0.009 0.000 1.049 731 V CB -0.671 31.139 31.823 -0.021 0.000 0.672 731 V HN 0.320 nan 8.190 nan 0.000 0.457 732 N N 0.328 119.032 118.700 0.007 0.000 2.142 732 N HA -0.106 4.635 4.740 0.000 0.000 0.186 732 N C 1.645 177.175 175.510 0.033 0.000 1.023 732 N CA 1.453 54.515 53.050 0.020 0.000 0.852 732 N CB -0.194 38.308 38.487 0.024 0.000 0.998 732 N HN 0.456 nan 8.380 nan 0.000 0.424 733 I N 0.224 120.812 120.570 0.029 0.000 2.179 733 I HA -0.214 3.956 4.170 0.000 0.000 0.242 733 I C 1.485 177.622 176.117 0.033 0.000 1.088 733 I CA 0.948 62.268 61.300 0.034 0.000 1.357 733 I CB -0.224 37.791 38.000 0.026 0.000 1.051 733 I HN 0.257 nan 8.210 nan 0.000 0.409 734 N N 0.194 118.906 118.700 0.020 0.000 2.424 734 N HA -0.079 4.661 4.740 0.000 0.000 0.178 734 N C 1.614 177.129 175.510 0.009 0.000 1.060 734 N CA 0.583 53.642 53.050 0.013 0.000 0.901 734 N CB 0.411 38.901 38.487 0.004 0.000 0.979 734 N HN 0.445 nan 8.380 nan 0.000 0.451 735 K N 0.745 121.150 120.400 0.008 0.000 2.267 735 K HA 0.128 4.448 4.320 0.000 0.000 0.213 735 K C 1.052 177.656 176.600 0.007 0.000 1.060 735 K CA 0.216 56.501 56.287 -0.004 0.000 0.935 735 K CB 0.188 32.678 32.500 -0.017 0.000 1.096 735 K HN -0.172 nan 8.250 nan 0.000 0.468 736 N N 0.921 119.639 118.700 0.030 0.000 2.396 736 N HA -0.005 4.735 4.740 0.000 0.000 0.180 736 N C 1.631 177.240 175.510 0.165 0.000 1.028 736 N CA 0.791 53.879 53.050 0.064 0.000 0.893 736 N CB 0.183 38.712 38.487 0.071 0.000 0.967 736 N HN 0.243 nan 8.380 nan 0.000 0.440 737 L N -1.102 120.212 121.223 0.151 0.000 2.488 737 L HA 0.142 4.483 4.340 0.000 0.000 0.186 737 L C 1.960 178.936 176.870 0.177 0.000 1.124 737 L CA 0.259 55.230 54.840 0.219 0.000 0.838 737 L CB -0.483 41.643 42.059 0.113 0.000 1.107 737 L HN -0.162 nan 8.230 nan 0.000 0.494 738 V N 0.494 120.462 119.914 0.090 0.000 2.379 738 V HA -0.116 4.004 4.120 0.000 0.000 0.245 738 V C 2.565 178.679 176.094 0.034 0.000 1.044 738 V CA 1.983 64.318 62.300 0.060 0.000 1.036 738 V CB -1.202 30.642 31.823 0.034 0.000 0.664 738 V HN 0.570 nan 8.190 nan 0.000 0.453 739 G N -0.477 108.332 108.800 0.014 0.000 2.421 739 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 739 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 739 G C 1.843 176.709 174.900 -0.057 0.000 1.171 739 G CA 1.152 46.240 45.100 -0.020 0.000 0.775 739 G HN 0.497 nan 8.290 nan 0.000 0.543 740 S N 0.903 116.550 115.700 -0.087 0.000 2.399 740 S HA 0.032 4.502 4.470 0.000 0.000 0.231 740 S C 2.711 177.182 174.600 -0.214 0.000 1.022 740 S CA 1.088 59.142 58.200 -0.243 0.000 0.983 740 S CB -0.239 62.666 63.200 -0.492 0.000 0.803 740 S HN 0.583 nan 8.310 nan 0.000 0.480 741 A N 1.559 124.364 122.820 -0.024 0.000 1.898 741 A HA -0.013 4.307 4.320 0.000 0.000 0.216 741 A C 2.027 179.608 177.584 -0.004 0.000 1.181 741 A CA 1.194 53.261 52.037 0.051 0.000 0.620 741 A CB -0.434 18.645 19.000 0.131 0.000 0.819 741 A HN 0.356 nan 8.150 nan 0.000 0.442 742 M N -0.254 119.337 119.600 -0.015 0.000 2.296 742 M HA 0.002 4.482 4.480 0.000 0.000 0.265 742 M C 2.211 178.486 176.300 -0.042 0.000 1.064 742 M CA 1.200 56.488 55.300 -0.021 0.000 1.109 742 M CB -1.469 31.120 32.600 -0.018 0.000 1.396 742 M HN 0.466 nan 8.290 nan 0.000 0.430 743 A N -0.617 122.162 122.820 -0.069 0.000 2.208 743 A HA 0.401 4.722 4.320 0.000 0.000 0.209 743 A C 1.524 179.052 177.584 -0.093 0.000 1.161 743 A CA 0.844 52.830 52.037 -0.084 0.000 0.782 743 A CB -0.747 18.187 19.000 -0.110 0.000 0.816 743 A HN 0.626 nan 8.150 nan 0.000 0.477 744 G N -0.282 108.464 108.800 -0.091 0.000 2.289 744 G HA2 -0.161 3.800 3.960 0.000 0.000 0.280 744 G HA3 -0.161 3.800 3.960 0.000 0.000 0.280 744 G C 0.150 174.969 174.900 -0.134 0.000 1.089 744 G CA 0.507 45.556 45.100 -0.084 0.000 0.939 744 G HN 0.956 nan 8.290 nan 0.000 0.499 745 S N -0.498 115.069 115.700 -0.222 0.000 2.554 745 S HA 0.733 5.203 4.470 0.000 0.000 0.278 745 S C 0.510 174.914 174.600 -0.327 0.000 1.242 745 S CA -0.785 57.211 58.200 -0.340 0.000 1.051 745 S CB 0.387 63.251 63.200 -0.560 0.000 0.986 745 S HN 0.387 nan 8.310 nan 0.000 0.502 746 I N 4.211 124.592 120.570 -0.315 0.000 2.390 746 I HA 0.370 4.540 4.170 0.000 0.000 0.283 746 I C 1.248 177.009 176.117 -0.593 0.000 1.016 746 I CA 0.118 61.205 61.300 -0.355 0.000 1.151 746 I CB 0.262 38.130 38.000 -0.219 0.000 1.293 746 I HN 1.020 nan 8.210 nan 0.000 0.458 747 G N 4.829 113.028 108.800 -1.001 0.000 2.176 747 G HA2 -0.213 3.747 3.960 0.000 0.000 0.253 747 G HA3 -0.213 3.747 3.960 0.000 0.000 0.253 747 G C 0.792 175.322 174.900 -0.617 0.000 0.979 747 G CA 0.031 44.284 45.100 -1.413 0.000 0.641 747 G HN 0.900 nan 8.290 nan 0.000 0.530 748 G N -0.206 108.255 108.800 -0.566 0.000 4.294 748 G HA2 0.481 4.441 3.960 0.000 0.000 0.301 748 G HA3 0.481 4.441 3.960 0.000 0.000 0.301 748 G C 0.070 174.705 174.900 -0.442 0.000 1.321 748 G CA -0.461 44.399 45.100 -0.400 0.000 1.190 748 G HN 0.385 nan 8.290 nan 0.000 0.600 749 Y N 1.562 121.776 120.300 -0.143 0.000 2.928 749 Y HA 0.245 4.795 4.550 -0.000 0.000 0.390 749 Y C 0.710 176.609 175.900 -0.003 0.000 1.101 749 Y CA -0.865 57.203 58.100 -0.055 0.000 1.777 749 Y CB -0.339 38.113 38.460 -0.014 0.000 1.720 749 Y HN 0.581 nan 8.280 nan 0.000 0.484 750 N N -2.052 116.676 118.700 0.046 0.000 2.825 750 N HA 0.652 5.392 4.740 0.000 0.000 0.253 750 N C 0.099 175.621 175.510 0.019 0.000 1.426 750 N CA -0.504 52.579 53.050 0.056 0.000 0.851 750 N CB 0.755 39.285 38.487 0.072 0.000 1.470 750 N HN -0.054 nan 8.380 nan 0.000 0.517 751 A N -0.217 122.625 122.820 0.037 0.000 1.844 751 A HA 0.053 4.373 4.320 0.000 0.000 0.212 751 A C 0.764 178.388 177.584 0.066 0.000 1.221 751 A CA 1.573 53.606 52.037 -0.006 0.000 0.607 751 A CB -0.982 17.965 19.000 -0.088 0.000 0.878 751 A HN 0.969 nan 8.150 nan 0.000 0.451 752 H N -4.666 114.388 119.070 -0.027 0.000 3.186 752 H HA 0.650 5.206 4.556 0.000 0.000 0.219 752 H C 0.797 176.104 175.328 -0.035 0.000 1.393 752 H CA 0.000 56.028 56.048 -0.033 0.000 1.183 752 H CB -0.133 29.612 29.762 -0.029 0.000 2.346 752 H HN 0.300 nan 8.280 nan 0.000 0.535 753 A N 1.401 124.249 122.820 0.047 0.000 1.927 753 A HA -0.217 4.103 4.320 0.000 0.000 0.220 753 A C 2.580 180.094 177.584 -0.116 0.000 1.185 753 A CA 2.229 54.238 52.037 -0.046 0.000 0.639 753 A CB -0.896 18.100 19.000 -0.007 0.000 0.820 753 A HN 0.754 nan 8.150 nan 0.000 0.451 754 A N -0.159 122.607 122.820 -0.090 0.000 1.978 754 A HA -0.221 4.099 4.320 0.000 0.000 0.220 754 A C 1.943 179.443 177.584 -0.141 0.000 1.170 754 A CA 1.845 53.812 52.037 -0.117 0.000 0.636 754 A CB -0.633 18.320 19.000 -0.079 0.000 0.810 754 A HN 0.570 nan 8.150 nan 0.000 0.448 755 N N -0.116 118.490 118.700 -0.156 0.000 2.084 755 N HA -0.130 4.610 4.740 0.000 0.000 0.190 755 N C 1.484 176.877 175.510 -0.194 0.000 1.030 755 N CA 1.657 54.601 53.050 -0.177 0.000 0.849 755 N CB -0.398 37.941 38.487 -0.247 0.000 1.012 755 N HN 0.447 nan 8.380 nan 0.000 0.423 756 I N 0.240 120.659 120.570 -0.250 0.000 2.286 756 I HA -0.131 4.039 4.170 0.000 0.000 0.245 756 I C 2.221 178.251 176.117 -0.145 0.000 1.104 756 I CA 0.461 61.651 61.300 -0.183 0.000 1.397 756 I CB -0.481 37.408 38.000 -0.186 0.000 1.072 756 I HN -0.133 nan 8.210 nan 0.000 0.417 757 V N 0.250 120.045 119.914 -0.199 0.000 2.287 757 V HA -0.341 3.779 4.120 0.000 0.000 0.248 757 V C 2.475 178.352 176.094 -0.361 0.000 1.053 757 V CA 2.566 64.667 62.300 -0.332 0.000 1.027 757 V CB -1.151 30.398 31.823 -0.457 0.000 0.646 757 V HN 0.461 nan 8.190 nan 0.000 0.447 758 T N 0.183 114.588 114.554 -0.247 0.000 2.746 758 T HA -0.145 4.205 4.350 0.000 0.000 0.267 758 T C 2.039 176.727 174.700 -0.021 0.000 1.039 758 T CA 1.620 63.641 62.100 -0.132 0.000 1.142 758 T CB -0.429 68.382 68.868 -0.095 0.000 0.866 758 T HN 0.579 nan 8.240 nan 0.000 0.444 759 A N 1.006 123.806 122.820 -0.034 0.000 1.898 759 A HA 0.011 4.331 4.320 0.000 0.000 0.216 759 A C 2.283 179.891 177.584 0.041 0.000 1.181 759 A CA 1.166 53.203 52.037 -0.000 0.000 0.620 759 A CB -0.753 18.233 19.000 -0.024 0.000 0.819 759 A HN 0.507 nan 8.150 nan 0.000 0.442 760 I N -1.897 118.707 120.570 0.057 0.000 2.315 760 I HA -0.247 3.924 4.170 0.000 0.000 0.248 760 I C 2.344 178.576 176.117 0.191 0.000 1.117 760 I CA 1.161 62.524 61.300 0.106 0.000 1.404 760 I CB -0.327 37.739 38.000 0.111 0.000 1.071 760 I HN 0.341 nan 8.210 nan 0.000 0.419 761 Y N 0.627 120.912 120.300 -0.025 0.000 2.181 761 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 761 Y C 2.387 178.280 175.900 -0.012 0.000 1.146 761 Y CA 1.149 59.238 58.100 -0.018 0.000 1.164 761 Y CB -0.612 37.838 38.460 -0.016 0.000 0.982 761 Y HN 0.090 nan 8.280 nan 0.000 0.515 762 I N -0.810 119.851 120.570 0.151 0.000 2.315 762 I HA -0.271 3.899 4.170 0.000 0.000 0.248 762 I C 2.498 178.644 176.117 0.048 0.000 1.117 762 I CA 1.147 62.494 61.300 0.079 0.000 1.404 762 I CB -0.527 37.509 38.000 0.060 0.000 1.071 762 I HN 0.110 nan 8.210 nan 0.000 0.419 763 A N -0.661 122.187 122.820 0.047 0.000 1.969 763 A HA -0.184 4.136 4.320 0.000 0.000 0.218 763 A C 2.054 179.645 177.584 0.013 0.000 1.169 763 A CA 1.413 53.466 52.037 0.028 0.000 0.635 763 A CB -0.820 18.197 19.000 0.027 0.000 0.810 763 A HN 0.562 nan 8.150 nan 0.000 0.445 764 C N -1.022 118.280 119.300 0.004 0.000 2.780 764 C HA 0.507 4.967 4.460 0.000 0.000 0.287 764 C C 1.741 176.697 174.990 -0.056 0.000 1.288 764 C CA -0.098 58.902 59.018 -0.030 0.000 1.713 764 C CB -1.035 26.677 27.740 -0.047 0.000 1.955 764 C HN 1.040 nan 8.230 nan 0.000 0.613 765 G N 1.369 110.148 108.800 -0.036 0.000 2.160 765 G HA2 -0.188 3.772 3.960 0.000 0.000 0.251 765 G HA3 -0.188 3.772 3.960 0.000 0.000 0.251 765 G C -0.008 174.845 174.900 -0.078 0.000 1.008 765 G CA 0.048 45.124 45.100 -0.040 0.000 0.724 765 G HN 0.521 nan 8.290 nan 0.000 0.514 766 Q N 0.140 119.861 119.800 -0.132 0.000 2.318 766 Q HA 0.319 4.659 4.340 0.000 0.000 0.222 766 Q C 0.022 175.976 176.000 -0.077 0.000 1.003 766 Q CA -0.547 55.116 55.803 -0.233 0.000 0.936 766 Q CB 0.579 28.906 28.738 -0.685 0.000 1.204 766 Q HN 0.317 nan 8.270 nan 0.000 0.524 767 D N 0.330 120.699 120.400 -0.053 0.000 2.359 767 D HA 0.181 4.821 4.640 0.000 0.000 0.250 767 D C 0.328 176.731 176.300 0.171 0.000 1.264 767 D CA -0.002 54.026 54.000 0.048 0.000 0.911 767 D CB 0.743 41.566 40.800 0.038 0.000 1.056 767 D HN 0.534 nan 8.370 nan 0.000 0.499 768 A N 3.783 126.699 122.820 0.161 0.000 2.067 768 A HA -0.008 4.312 4.320 0.000 0.000 0.219 768 A C 2.070 179.720 177.584 0.111 0.000 1.158 768 A CA 1.320 53.468 52.037 0.186 0.000 0.661 768 A CB -0.144 18.925 19.000 0.114 0.000 0.801 768 A HN 0.604 nan 8.150 nan 0.000 0.452 769 A N -0.443 122.429 122.820 0.087 0.000 2.019 769 A HA -0.178 4.142 4.320 0.000 0.000 0.219 769 A C 1.920 179.543 177.584 0.064 0.000 1.164 769 A CA 1.362 53.434 52.037 0.058 0.000 0.644 769 A CB -0.432 18.597 19.000 0.048 0.000 0.805 769 A HN 0.653 nan 8.150 nan 0.000 0.449 770 Q N -0.625 119.242 119.800 0.112 0.000 2.482 770 Q HA -0.094 4.246 4.340 0.000 0.000 0.209 770 Q C 1.453 177.500 176.000 0.079 0.000 0.961 770 Q CA 0.522 56.400 55.803 0.124 0.000 0.945 770 Q CB -0.268 28.582 28.738 0.186 0.000 1.012 770 Q HN 0.748 nan 8.270 nan 0.000 0.515 771 N N 0.553 119.250 118.700 -0.004 0.000 2.192 771 N HA -0.167 4.573 4.740 0.000 0.000 0.188 771 N C 1.459 176.923 175.510 -0.077 0.000 1.013 771 N CA 0.970 53.934 53.050 -0.142 0.000 0.863 771 N CB -0.033 38.365 38.487 -0.148 0.000 0.990 771 N HN 0.015 nan 8.380 nan 0.000 0.430 772 V N -0.438 119.460 119.914 -0.028 0.000 2.250 772 V HA -0.233 3.887 4.120 0.000 0.000 0.250 772 V C 2.188 178.274 176.094 -0.014 0.000 1.060 772 V CA 2.246 64.534 62.300 -0.020 0.000 1.030 772 V CB -1.125 30.696 31.823 -0.003 0.000 0.643 772 V HN 0.601 nan 8.190 nan 0.000 0.445 773 G N -2.055 106.751 108.800 0.010 0.000 2.656 773 G HA2 -0.066 3.894 3.960 0.000 0.000 0.211 773 G HA3 -0.066 3.894 3.960 0.000 0.000 0.211 773 G C 1.660 176.585 174.900 0.042 0.000 1.137 773 G CA 0.700 45.820 45.100 0.033 0.000 0.802 773 G HN 0.487 nan 8.290 nan 0.000 0.527 774 S N 1.216 116.928 115.700 0.021 0.000 2.447 774 S HA -0.051 4.419 4.470 0.000 0.000 0.233 774 S C 2.391 176.968 174.600 -0.038 0.000 1.006 774 S CA 1.079 59.285 58.200 0.010 0.000 0.957 774 S CB -0.013 63.188 63.200 0.002 0.000 0.773 774 S HN 0.296 nan 8.310 nan 0.000 0.507 775 S N 1.736 117.399 115.700 -0.061 0.000 2.562 775 S HA 0.123 4.594 4.470 0.000 0.000 0.221 775 S C 0.439 175.047 174.600 0.013 0.000 0.975 775 S CA -0.187 57.978 58.200 -0.059 0.000 0.918 775 S CB -0.191 62.958 63.200 -0.086 0.000 0.772 775 S HN 0.441 nan 8.310 nan 0.000 0.531 776 N N 1.847 120.589 118.700 0.068 0.000 2.359 776 N HA 0.072 4.812 4.740 0.000 0.000 0.261 776 N C -0.524 175.149 175.510 0.272 0.000 1.267 776 N CA 0.427 53.582 53.050 0.175 0.000 0.864 776 N CB 0.344 39.034 38.487 0.339 0.000 1.063 776 N HN 0.282 nan 8.380 nan 0.000 0.474 777 C N 3.774 123.257 119.300 0.305 0.000 3.113 777 C HA 0.551 5.011 4.460 0.000 0.000 0.376 777 C C -0.888 174.312 174.990 0.351 0.000 1.077 777 C CA -0.988 58.206 59.018 0.294 0.000 1.253 777 C CB 0.463 28.287 27.740 0.139 0.000 1.637 777 C HN 0.759 nan 8.230 nan 0.000 0.535 778 I N 5.014 125.808 120.570 0.374 0.000 2.389 778 I HA 0.520 4.690 4.170 0.000 0.000 0.288 778 I C -0.136 176.082 176.117 0.168 0.000 0.999 778 I CA 0.328 61.818 61.300 0.315 0.000 1.129 778 I CB 1.756 39.971 38.000 0.357 0.000 1.288 778 I HN 0.770 nan 8.210 nan 0.000 0.444 779 T N 8.283 122.919 114.554 0.137 0.000 2.749 779 T HA 0.521 4.872 4.350 0.000 0.000 0.287 779 T C -0.274 174.466 174.700 0.066 0.000 0.970 779 T CA -0.323 61.823 62.100 0.076 0.000 0.980 779 T CB 0.673 69.579 68.868 0.064 0.000 0.924 779 T HN 0.356 nan 8.240 nan 0.000 0.456 780 L N 3.864 125.111 121.223 0.040 0.000 2.346 780 L HA 0.687 5.027 4.340 0.000 0.000 0.274 780 L C -0.239 176.647 176.870 0.028 0.000 1.007 780 L CA -0.834 54.036 54.840 0.051 0.000 0.818 780 L CB 1.819 43.926 42.059 0.081 0.000 1.284 780 L HN 0.427 nan 8.230 nan 0.000 0.424 781 M N 2.352 121.986 119.600 0.057 0.000 2.386 781 M HA 0.489 4.969 4.480 0.000 0.000 0.293 781 M C -1.178 175.189 176.300 0.111 0.000 1.120 781 M CA -0.451 54.886 55.300 0.060 0.000 0.909 781 M CB 3.032 35.649 32.600 0.029 0.000 1.661 781 M HN 0.541 nan 8.290 nan 0.000 0.452 782 E N 0.853 121.154 120.200 0.169 0.000 2.408 782 E HA 0.691 5.041 4.350 0.000 0.000 0.275 782 E C -1.213 175.461 176.600 0.124 0.000 0.935 782 E CA -0.861 55.628 56.400 0.149 0.000 0.775 782 E CB 2.671 32.480 29.700 0.182 0.000 1.277 782 E HN 0.768 nan 8.360 nan 0.000 0.455 783 A N 1.284 124.147 122.820 0.072 0.000 2.425 783 A HA 0.502 4.823 4.320 0.000 0.000 0.249 783 A C -0.176 177.437 177.584 0.049 0.000 1.084 783 A CA 0.161 52.230 52.037 0.055 0.000 0.781 783 A CB 0.928 19.947 19.000 0.031 0.000 1.019 783 A HN 0.320 nan 8.150 nan 0.000 0.490 784 S N -0.027 115.704 115.700 0.052 0.000 2.651 784 S HA 0.801 5.271 4.470 0.000 0.000 0.279 784 S C -0.038 174.579 174.600 0.028 0.000 1.148 784 S CA 0.649 58.871 58.200 0.038 0.000 0.837 784 S CB 1.256 64.509 63.200 0.088 0.000 1.138 784 S HN 2.738 nan 8.310 nan 0.000 0.478 785 G N 2.441 111.250 108.800 0.015 0.000 2.829 785 G HA2 -0.124 3.837 3.960 0.000 0.000 0.628 785 G HA3 -0.124 3.837 3.960 0.000 0.000 0.628 785 G C -2.101 172.803 174.900 0.006 0.000 1.412 785 G CA -0.128 44.980 45.100 0.013 0.000 0.864 785 G HN 0.566 nan 8.290 nan 0.000 0.544 786 P HA 0.020 nan 4.420 nan 0.000 0.222 786 P C 1.673 178.976 177.300 0.004 0.000 1.153 786 P CA 1.986 65.087 63.100 0.002 0.000 0.798 786 P CB -0.043 31.659 31.700 0.002 0.000 0.796 787 T N -0.732 113.827 114.554 0.008 0.000 2.951 787 T HA -0.075 4.275 4.350 0.000 0.000 0.268 787 T C 1.021 175.727 174.700 0.010 0.000 1.073 787 T CA 1.197 63.303 62.100 0.009 0.000 1.134 787 T CB -0.873 68.002 68.868 0.011 0.000 0.884 787 T HN 0.120 nan 8.240 nan 0.000 0.479 788 N N 0.214 118.921 118.700 0.012 0.000 2.850 788 N HA -0.165 4.575 4.740 0.000 0.000 0.249 788 N C 0.354 175.875 175.510 0.019 0.000 1.060 788 N CA 0.899 53.958 53.050 0.014 0.000 0.825 788 N CB -1.217 37.275 38.487 0.009 0.000 1.132 788 N HN 0.566 nan 8.380 nan 0.000 0.564 789 E N -0.861 119.351 120.200 0.020 0.000 2.498 789 E HA 0.076 4.426 4.350 0.000 0.000 0.203 789 E C -0.672 175.945 176.600 0.028 0.000 1.013 789 E CA -0.215 56.198 56.400 0.022 0.000 0.927 789 E CB 0.326 30.037 29.700 0.017 0.000 1.012 789 E HN 0.382 nan 8.360 nan 0.000 0.482 790 D N 0.736 121.157 120.400 0.034 0.000 2.283 790 D HA 0.158 4.799 4.640 0.000 0.000 0.248 790 D C -0.506 175.830 176.300 0.060 0.000 1.072 790 D CA -0.369 53.657 54.000 0.044 0.000 0.929 790 D CB 1.540 42.369 40.800 0.048 0.000 1.182 790 D HN -0.049 nan 8.370 nan 0.000 0.433 791 L N 2.645 123.906 121.223 0.063 0.000 2.277 791 L HA 0.240 4.580 4.340 0.000 0.000 0.284 791 L C -1.332 175.596 176.870 0.097 0.000 1.028 791 L CA -0.826 54.055 54.840 0.069 0.000 0.835 791 L CB 0.448 42.528 42.059 0.036 0.000 1.215 791 L HN 0.242 nan 8.230 nan 0.000 0.425 792 Y N 5.917 126.224 120.300 0.013 0.000 2.359 792 Y HA 0.502 5.052 4.550 0.000 0.000 0.334 792 Y C -0.583 175.327 175.900 0.016 0.000 1.058 792 Y CA -0.173 57.935 58.100 0.013 0.000 1.244 792 Y CB 0.778 39.245 38.460 0.010 0.000 1.187 792 Y HN 0.661 nan 8.280 nan 0.000 0.510 793 I N 6.073 126.272 120.570 -0.617 0.000 2.608 793 I HA 0.609 4.779 4.170 0.000 0.000 0.295 793 I C -1.282 174.421 176.117 -0.690 0.000 1.049 793 I CA -0.381 60.625 61.300 -0.491 0.000 1.063 793 I CB 1.598 39.474 38.000 -0.207 0.000 1.248 793 I HN 0.747 nan 8.210 nan 0.000 0.424 794 S N 5.791 121.247 115.700 -0.407 0.000 2.546 794 S HA 0.677 5.147 4.470 0.000 0.000 0.274 794 S C -1.313 173.237 174.600 -0.082 0.000 1.121 794 S CA -0.675 57.383 58.200 -0.236 0.000 0.887 794 S CB 1.432 64.549 63.200 -0.139 0.000 1.094 794 S HN 0.691 nan 8.310 nan 0.000 0.474 795 C N 2.300 121.574 119.300 -0.043 0.000 2.441 795 C HA 0.841 5.301 4.460 0.000 0.000 0.318 795 C C -0.111 174.887 174.990 0.014 0.000 1.222 795 C CA -0.343 58.678 59.018 0.004 0.000 1.474 795 C CB 1.170 28.913 27.740 0.006 0.000 2.125 795 C HN 0.969 nan 8.230 nan 0.000 0.479 796 T N 4.764 119.340 114.554 0.038 0.000 2.809 796 T HA 0.547 4.897 4.350 0.000 0.000 0.284 796 T C -0.458 174.264 174.700 0.038 0.000 0.992 796 T CA -0.240 61.867 62.100 0.012 0.000 0.957 796 T CB 0.791 69.646 68.868 -0.022 0.000 0.942 796 T HN 0.566 nan 8.240 nan 0.000 0.439 797 M N 5.200 124.809 119.600 0.015 0.000 1.999 797 M HA 0.274 4.754 4.480 0.000 0.000 0.299 797 M C -1.931 174.369 176.300 -0.001 0.000 0.900 797 M CA -2.097 53.231 55.300 0.048 0.000 0.904 797 M CB 2.535 35.164 32.600 0.047 0.000 1.477 797 M HN 0.259 nan 8.290 nan 0.000 0.403 798 P HA -0.008 nan 4.420 nan 0.000 0.236 798 P C 0.211 177.496 177.300 -0.025 0.000 1.177 798 P CA 0.756 63.798 63.100 -0.097 0.000 0.773 798 P CB 0.250 31.796 31.700 -0.256 0.000 0.878 799 S N -0.927 114.794 115.700 0.035 0.000 2.399 799 S HA 0.351 4.821 4.470 0.000 0.000 0.198 799 S C -0.104 174.536 174.600 0.067 0.000 1.294 799 S CA -0.672 57.557 58.200 0.049 0.000 1.237 799 S CB -1.159 62.083 63.200 0.070 0.000 1.286 799 S HN -0.086 nan 8.310 nan 0.000 0.404 800 I N 2.307 122.915 120.570 0.064 0.000 2.406 800 I HA 0.184 4.355 4.170 0.000 0.000 0.293 800 I C 0.073 176.256 176.117 0.111 0.000 1.101 800 I CA -0.004 61.359 61.300 0.104 0.000 1.334 800 I CB 0.362 38.416 38.000 0.091 0.000 1.421 800 I HN 0.403 nan 8.210 nan 0.000 0.513 801 E N 7.402 127.696 120.200 0.157 0.000 2.089 801 E HA 0.609 4.959 4.350 0.000 0.000 0.284 801 E C -0.639 175.996 176.600 0.058 0.000 1.023 801 E CA -0.079 56.385 56.400 0.107 0.000 0.819 801 E CB 1.559 31.327 29.700 0.114 0.000 1.076 801 E HN 0.476 nan 8.360 nan 0.000 0.396 802 I N 1.634 122.186 120.570 -0.031 0.000 2.908 802 I HA 0.664 4.834 4.170 0.000 0.000 0.300 802 I C -0.974 175.070 176.117 -0.121 0.000 1.385 802 I CA -0.490 60.723 61.300 -0.145 0.000 1.004 802 I CB 2.162 40.093 38.000 -0.114 0.000 1.309 802 I HN 0.589 nan 8.210 nan 0.000 0.449 803 G N 0.979 109.685 108.800 -0.158 0.000 2.703 803 G HA2 0.435 4.396 3.960 0.000 0.000 0.294 803 G HA3 0.435 4.396 3.960 0.000 0.000 0.294 803 G C -0.346 174.479 174.900 -0.124 0.000 1.451 803 G CA 0.236 45.262 45.100 -0.123 0.000 0.869 803 G HN 0.610 nan 8.290 nan 0.000 0.516 804 T N -2.538 111.954 114.554 -0.102 0.000 3.044 804 T HA 0.434 4.785 4.350 0.000 0.000 0.260 804 T C 0.639 175.294 174.700 -0.075 0.000 1.019 804 T CA 0.682 62.731 62.100 -0.085 0.000 0.921 804 T CB -0.182 68.645 68.868 -0.069 0.000 1.053 804 T HN 1.508 nan 8.240 nan 0.000 0.533 805 V N -2.253 117.610 119.914 -0.085 0.000 2.914 805 V HA 0.957 5.077 4.120 0.000 0.000 0.314 805 V C 0.367 176.421 176.094 -0.067 0.000 1.084 805 V CA -0.363 61.894 62.300 -0.072 0.000 0.963 805 V CB 0.798 32.572 31.823 -0.081 0.000 1.025 805 V HN 0.877 nan 8.190 nan 0.000 0.432 806 G N 0.560 109.331 108.800 -0.049 0.000 2.787 806 G HA2 0.423 4.383 3.960 0.000 0.000 0.685 806 G HA3 0.423 4.383 3.960 0.000 0.000 0.685 806 G C 0.771 175.649 174.900 -0.037 0.000 1.437 806 G CA 0.138 45.214 45.100 -0.038 0.000 0.872 806 G HN 3.062 nan 8.290 nan 0.000 0.566 807 G N -0.198 108.588 108.800 -0.024 0.000 2.574 807 G HA2 0.152 4.112 3.960 0.000 0.000 0.286 807 G HA3 0.152 4.112 3.960 0.000 0.000 0.286 807 G C 1.993 176.884 174.900 -0.015 0.000 1.212 807 G CA 1.974 47.063 45.100 -0.018 0.000 0.979 807 G HN 2.520 nan 8.290 nan 0.000 0.557 808 G N -0.622 108.169 108.800 -0.016 0.000 2.470 808 G HA2 0.131 4.092 3.960 0.000 0.000 0.220 808 G HA3 0.131 4.092 3.960 0.000 0.000 0.220 808 G C 1.904 176.792 174.900 -0.020 0.000 1.121 808 G CA 2.387 47.482 45.100 -0.009 0.000 0.766 808 G HN 1.986 nan 8.290 nan 0.000 0.553 809 T N -1.938 112.594 114.554 -0.038 0.000 3.113 809 T HA 0.012 4.362 4.350 0.000 0.000 0.263 809 T C 1.864 176.543 174.700 -0.034 0.000 1.143 809 T CA 0.830 62.904 62.100 -0.042 0.000 1.090 809 T CB -0.221 68.612 68.868 -0.059 0.000 0.922 809 T HN 0.179 nan 8.240 nan 0.000 0.521 810 N N 0.722 119.405 118.700 -0.028 0.000 2.416 810 N HA 0.154 4.894 4.740 0.000 0.000 0.177 810 N C 0.440 175.931 175.510 -0.031 0.000 1.036 810 N CA 0.203 53.237 53.050 -0.027 0.000 0.901 810 N CB -0.069 38.405 38.487 -0.021 0.000 0.976 810 N HN 0.498 nan 8.380 nan 0.000 0.444 811 L N 1.307 122.516 121.223 -0.024 0.000 2.397 811 L HA 0.121 4.461 4.340 0.000 0.000 0.271 811 L C 1.828 178.673 176.870 -0.042 0.000 1.148 811 L CA -0.298 54.525 54.840 -0.030 0.000 0.825 811 L CB 0.936 43.003 42.059 0.015 0.000 1.117 811 L HN -0.038 nan 8.230 nan 0.000 0.456 812 L N 2.504 123.683 121.223 -0.073 0.000 2.072 812 L HA -0.072 4.268 4.340 0.000 0.000 0.205 812 L C -0.417 176.423 176.870 -0.050 0.000 1.079 812 L CA 1.095 55.893 54.840 -0.071 0.000 0.752 812 L CB -1.300 40.698 42.059 -0.102 0.000 0.906 812 L HN 0.586 nan 8.230 nan 0.000 0.436 813 P HA -0.170 nan 4.420 nan 0.000 0.216 813 P C 1.393 178.686 177.300 -0.011 0.000 1.153 813 P CA 1.109 64.197 63.100 -0.021 0.000 0.848 813 P CB 0.085 31.784 31.700 -0.002 0.000 0.787 814 Q N -0.499 119.297 119.800 -0.008 0.000 2.124 814 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 814 Q C 2.295 178.285 176.000 -0.017 0.000 0.977 814 Q CA 1.476 57.273 55.803 -0.009 0.000 0.850 814 Q CB -0.743 27.989 28.738 -0.009 0.000 0.901 814 Q HN 0.392 nan 8.270 nan 0.000 0.429 815 Q N -0.860 118.927 119.800 -0.022 0.000 2.224 815 Q HA -0.032 4.308 4.340 0.000 0.000 0.203 815 Q C 1.913 177.903 176.000 -0.016 0.000 0.970 815 Q CA 0.924 56.713 55.803 -0.023 0.000 0.865 815 Q CB -0.065 28.656 28.738 -0.028 0.000 0.922 815 Q HN 0.422 nan 8.270 nan 0.000 0.445 816 A N 0.102 122.913 122.820 -0.015 0.000 1.898 816 A HA -0.178 4.142 4.320 0.000 0.000 0.216 816 A C 2.241 179.825 177.584 -0.000 0.000 1.181 816 A CA 1.141 53.172 52.037 -0.009 0.000 0.620 816 A CB -0.794 18.199 19.000 -0.012 0.000 0.819 816 A HN 0.469 nan 8.150 nan 0.000 0.442 817 C N -0.794 118.506 119.300 0.000 0.000 2.440 817 C HA 0.013 4.473 4.460 0.000 0.000 0.278 817 C C 2.608 177.603 174.990 0.009 0.000 1.295 817 C CA 0.857 59.879 59.018 0.007 0.000 1.738 817 C CB -1.467 26.276 27.740 0.006 0.000 1.987 817 C HN 0.616 nan 8.230 nan 0.000 0.492 818 L N 0.125 121.346 121.223 -0.002 0.000 2.093 818 L HA -0.194 4.146 4.340 0.000 0.000 0.208 818 L C 2.750 179.628 176.870 0.013 0.000 1.085 818 L CA 1.406 56.244 54.840 -0.003 0.000 0.755 818 L CB -0.661 41.386 42.059 -0.019 0.000 0.904 818 L HN 0.440 nan 8.230 nan 0.000 0.435 819 Q N -0.639 119.168 119.800 0.011 0.000 2.167 819 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 819 Q C 2.335 178.354 176.000 0.031 0.000 0.970 819 Q CA 1.202 57.015 55.803 0.016 0.000 0.855 819 Q CB -0.043 28.698 28.738 0.006 0.000 0.911 819 Q HN 0.546 nan 8.270 nan 0.000 0.438 820 M N 0.064 119.685 119.600 0.034 0.000 2.108 820 M HA -0.204 4.276 4.480 0.000 0.000 0.261 820 M C 1.794 178.149 176.300 0.091 0.000 1.066 820 M CA 1.480 56.810 55.300 0.050 0.000 1.107 820 M CB -0.177 32.451 32.600 0.047 0.000 1.356 820 M HN 0.205 nan 8.290 nan 0.000 0.406 821 L N -0.897 120.391 121.223 0.109 0.000 2.492 821 L HA 0.151 4.491 4.340 0.000 0.000 0.223 821 L C 1.284 178.282 176.870 0.213 0.000 1.132 821 L CA 0.273 55.235 54.840 0.203 0.000 0.850 821 L CB -0.430 41.690 42.059 0.101 0.000 0.966 821 L HN 0.624 nan 8.230 nan 0.000 0.454 822 G N 0.686 109.555 108.800 0.114 0.000 2.160 822 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 822 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 822 G C 0.557 175.501 174.900 0.073 0.000 1.022 822 G CA 0.351 45.505 45.100 0.088 0.000 0.741 822 G HN 0.354 nan 8.290 nan 0.000 0.508 823 V N -3.258 116.685 119.914 0.049 0.000 3.252 823 V HA 0.488 4.608 4.120 0.000 0.000 0.320 823 V C 0.676 176.768 176.094 -0.003 0.000 1.459 823 V CA 0.364 62.676 62.300 0.020 0.000 1.095 823 V CB 0.891 32.716 31.823 0.002 0.000 0.997 823 V HN 0.411 nan 8.190 nan 0.000 0.469 824 Q N 2.147 121.947 119.800 -0.000 0.000 2.311 824 Q HA 0.463 4.803 4.340 0.000 0.000 0.272 824 Q C 0.726 176.716 176.000 -0.016 0.000 1.012 824 Q CA 1.830 57.625 55.803 -0.012 0.000 0.891 824 Q CB 0.851 29.584 28.738 -0.008 0.000 1.201 824 Q HN 1.158 nan 8.270 nan 0.000 0.391 825 G N 2.758 111.541 108.800 -0.028 0.000 2.693 825 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 825 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 825 G C -0.698 174.181 174.900 -0.034 0.000 1.354 825 G CA -0.324 44.759 45.100 -0.029 0.000 0.873 825 G HN 1.023 nan 8.290 nan 0.000 0.562 826 A N -1.120 121.682 122.820 -0.030 0.000 2.401 826 A HA 0.521 4.841 4.320 0.000 0.000 0.259 826 A C 0.900 178.480 177.584 -0.006 0.000 1.103 826 A CA 0.719 52.736 52.037 -0.034 0.000 0.789 826 A CB 0.633 19.619 19.000 -0.023 0.000 1.035 826 A HN 2.286 nan 8.150 nan 0.000 0.491 827 C N 3.915 123.212 119.300 -0.005 0.000 2.520 827 C HA 0.300 4.761 4.460 0.000 0.000 0.369 827 C C 1.571 176.585 174.990 0.039 0.000 1.244 827 C CA -0.473 58.555 59.018 0.016 0.000 1.677 827 C CB -1.680 26.069 27.740 0.015 0.000 2.324 827 C HN 1.042 nan 8.230 nan 0.000 0.557 828 K N 2.319 122.743 120.400 0.041 0.000 2.002 828 K HA -0.096 4.224 4.320 0.000 0.000 0.209 828 K C 1.658 178.293 176.600 0.059 0.000 1.048 828 K CA 2.173 58.493 56.287 0.056 0.000 0.930 828 K CB 0.015 32.540 32.500 0.041 0.000 0.714 828 K HN 0.702 nan 8.250 nan 0.000 0.438 829 D N -0.132 120.294 120.400 0.044 0.000 2.178 829 D HA -0.105 4.535 4.640 0.000 0.000 0.202 829 D C 0.119 176.447 176.300 0.048 0.000 0.974 829 D CA 1.021 55.045 54.000 0.040 0.000 0.841 829 D CB -0.083 40.736 40.800 0.031 0.000 0.953 829 D HN 0.083 nan 8.370 nan 0.000 0.478 830 N N 0.058 118.790 118.700 0.052 0.000 2.675 830 N HA 0.187 4.927 4.740 0.000 0.000 0.254 830 N C -2.942 172.605 175.510 0.062 0.000 1.224 830 N CA -1.645 51.438 53.050 0.056 0.000 0.777 830 N CB 1.350 39.862 38.487 0.041 0.000 1.256 830 N HN -0.313 nan 8.380 nan 0.000 0.531 831 P HA 0.156 nan 4.420 nan 0.000 0.260 831 P C 0.839 178.161 177.300 0.038 0.000 1.172 831 P CA 1.025 64.185 63.100 0.100 0.000 0.760 831 P CB 0.534 32.397 31.700 0.272 0.000 0.773 832 G N 2.870 111.654 108.800 -0.026 0.000 2.213 832 G HA2 -0.266 3.694 3.960 0.000 0.000 0.236 832 G HA3 -0.266 3.694 3.960 0.000 0.000 0.236 832 G C 1.130 176.020 174.900 -0.017 0.000 0.991 832 G CA 0.247 45.327 45.100 -0.033 0.000 0.629 832 G HN 0.484 nan 8.290 nan 0.000 0.517 833 E N 0.762 120.961 120.200 -0.001 0.000 2.208 833 E HA 0.072 4.422 4.350 0.000 0.000 0.193 833 E C 2.305 178.906 176.600 0.001 0.000 0.988 833 E CA 1.280 57.684 56.400 0.007 0.000 0.828 833 E CB -0.189 29.524 29.700 0.020 0.000 0.763 833 E HN 0.499 nan 8.360 nan 0.000 0.478 834 N N -0.033 118.662 118.700 -0.009 0.000 2.171 834 N HA -0.070 4.671 4.740 0.000 0.000 0.184 834 N C 1.489 176.979 175.510 -0.033 0.000 1.021 834 N CA 1.442 54.484 53.050 -0.014 0.000 0.854 834 N CB -0.451 38.025 38.487 -0.020 0.000 0.994 834 N HN 0.210 nan 8.380 nan 0.000 0.426 835 A N 1.012 123.804 122.820 -0.047 0.000 1.969 835 A HA -0.051 4.269 4.320 0.000 0.000 0.218 835 A C 2.230 179.787 177.584 -0.044 0.000 1.169 835 A CA 0.993 52.996 52.037 -0.057 0.000 0.635 835 A CB -0.281 18.678 19.000 -0.068 0.000 0.810 835 A HN 0.194 nan 8.150 nan 0.000 0.445 836 R N -1.256 119.226 120.500 -0.030 0.000 2.090 836 R HA -0.123 4.217 4.340 0.000 0.000 0.228 836 R C 2.461 178.743 176.300 -0.030 0.000 1.110 836 R CA 1.499 57.586 56.100 -0.021 0.000 0.973 836 R CB -0.202 30.094 30.300 -0.007 0.000 0.869 836 R HN 0.598 nan 8.270 nan 0.000 0.440 837 Q N 0.889 120.671 119.800 -0.029 0.000 2.084 837 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 837 Q C 1.847 177.777 176.000 -0.117 0.000 0.978 837 Q CA 1.299 57.073 55.803 -0.048 0.000 0.844 837 Q CB -0.218 28.519 28.738 -0.000 0.000 0.898 837 Q HN 0.196 nan 8.270 nan 0.000 0.426 838 L N 0.029 121.195 121.223 -0.094 0.000 2.083 838 L HA 0.011 4.351 4.340 0.000 0.000 0.209 838 L C 2.046 178.863 176.870 -0.088 0.000 1.083 838 L CA 2.145 56.919 54.840 -0.109 0.000 0.752 838 L CB -1.103 40.905 42.059 -0.086 0.000 0.899 838 L HN 0.256 nan 8.230 nan 0.000 0.433 839 A N -0.577 122.209 122.820 -0.056 0.000 1.933 839 A HA -0.195 4.126 4.320 0.000 0.000 0.218 839 A C 2.413 179.970 177.584 -0.044 0.000 1.175 839 A CA 1.593 53.616 52.037 -0.024 0.000 0.628 839 A CB -0.493 18.500 19.000 -0.010 0.000 0.814 839 A HN 0.484 nan 8.150 nan 0.000 0.444 840 R N -0.701 119.755 120.500 -0.072 0.000 2.092 840 R HA -0.013 4.327 4.340 0.000 0.000 0.231 840 R C 1.924 178.141 176.300 -0.138 0.000 1.119 840 R CA 1.468 57.519 56.100 -0.082 0.000 0.970 840 R CB -0.449 29.809 30.300 -0.070 0.000 0.864 840 R HN 0.573 nan 8.270 nan 0.000 0.440 841 I N 0.132 120.562 120.570 -0.234 0.000 2.252 841 I HA -0.236 3.934 4.170 0.000 0.000 0.245 841 I C 2.235 178.261 176.117 -0.151 0.000 1.102 841 I CA 0.979 62.091 61.300 -0.313 0.000 1.385 841 I CB -0.168 37.551 38.000 -0.468 0.000 1.064 841 I HN -0.055 nan 8.210 nan 0.000 0.414 842 V N -0.082 119.781 119.914 -0.085 0.000 2.295 842 V HA -0.350 3.770 4.120 0.000 0.000 0.246 842 V C 2.569 178.644 176.094 -0.032 0.000 1.049 842 V CA 1.968 64.252 62.300 -0.026 0.000 1.024 842 V CB -0.523 31.329 31.823 0.048 0.000 0.648 842 V HN 0.642 nan 8.190 nan 0.000 0.447 843 C N 0.825 120.107 119.300 -0.031 0.000 2.425 843 C HA -0.065 4.396 4.460 0.000 0.000 0.277 843 C C 2.924 177.898 174.990 -0.027 0.000 1.280 843 C CA 0.971 59.975 59.018 -0.022 0.000 1.744 843 C CB -1.525 26.205 27.740 -0.017 0.000 1.989 843 C HN 0.655 nan 8.230 nan 0.000 0.491 844 G N -0.781 107.995 108.800 -0.040 0.000 2.408 844 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 844 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 844 G C 1.770 176.657 174.900 -0.021 0.000 1.150 844 G CA 1.521 46.604 45.100 -0.029 0.000 0.776 844 G HN 0.540 nan 8.290 nan 0.000 0.542 845 T N 0.748 115.282 114.554 -0.034 0.000 2.857 845 T HA -0.033 4.317 4.350 0.000 0.000 0.266 845 T C 2.534 177.216 174.700 -0.030 0.000 1.048 845 T CA 0.846 62.931 62.100 -0.026 0.000 1.139 845 T CB -0.089 68.758 68.868 -0.035 0.000 0.874 845 T HN 0.046 nan 8.240 nan 0.000 0.455 846 V N 1.821 121.713 119.914 -0.037 0.000 2.332 846 V HA -0.213 3.907 4.120 0.000 0.000 0.248 846 V C 2.453 178.546 176.094 -0.001 0.000 1.055 846 V CA 1.856 64.134 62.300 -0.037 0.000 1.038 846 V CB -0.565 31.241 31.823 -0.030 0.000 0.651 846 V HN 0.481 nan 8.190 nan 0.000 0.450 847 M N -0.236 119.362 119.600 -0.002 0.000 2.117 847 M HA -0.165 4.315 4.480 0.000 0.000 0.262 847 M C 2.126 178.434 176.300 0.013 0.000 1.065 847 M CA 2.147 57.447 55.300 0.000 0.000 1.114 847 M CB -0.269 32.319 32.600 -0.019 0.000 1.361 847 M HN 0.352 nan 8.290 nan 0.000 0.408 848 A N -0.075 122.753 122.820 0.014 0.000 1.902 848 A HA -0.051 4.269 4.320 0.000 0.000 0.217 848 A C 2.249 179.864 177.584 0.052 0.000 1.181 848 A CA 1.791 53.843 52.037 0.026 0.000 0.623 848 A CB -1.591 17.422 19.000 0.023 0.000 0.818 848 A HN 0.628 nan 8.150 nan 0.000 0.443 849 G N -0.713 108.123 108.800 0.059 0.000 2.422 849 G HA2 -0.137 3.824 3.960 0.000 0.000 0.218 849 G HA3 -0.137 3.824 3.960 0.000 0.000 0.218 849 G C 1.390 176.474 174.900 0.307 0.000 1.140 849 G CA 0.866 46.057 45.100 0.152 0.000 0.775 849 G HN 0.473 nan 8.290 nan 0.000 0.545 850 E N 0.406 120.711 120.200 0.176 0.000 2.072 850 E HA -0.019 4.331 4.350 0.000 0.000 0.191 850 E C 2.651 179.283 176.600 0.054 0.000 0.985 850 E CA 0.336 56.810 56.400 0.123 0.000 0.801 850 E CB -0.320 29.424 29.700 0.074 0.000 0.750 850 E HN 0.407 nan 8.360 nan 0.000 0.452 851 L N 0.585 121.835 121.223 0.045 0.000 2.017 851 L HA -0.195 4.145 4.340 0.000 0.000 0.208 851 L C 2.720 179.606 176.870 0.026 0.000 1.073 851 L CA 1.352 56.206 54.840 0.023 0.000 0.745 851 L CB -0.339 41.731 42.059 0.019 0.000 0.894 851 L HN 0.109 nan 8.230 nan 0.000 0.432 852 S N -0.390 115.337 115.700 0.045 0.000 2.357 852 S HA -0.148 4.322 4.470 0.000 0.000 0.221 852 S C 1.870 176.481 174.600 0.017 0.000 1.031 852 S CA 0.999 59.225 58.200 0.043 0.000 0.982 852 S CB -0.171 63.067 63.200 0.063 0.000 0.853 852 S HN 0.270 nan 8.310 nan 0.000 0.458 853 L N 1.666 122.879 121.223 -0.017 0.000 2.056 853 L HA 0.092 4.432 4.340 0.000 0.000 0.207 853 L C 2.239 179.043 176.870 -0.110 0.000 1.078 853 L CA 1.832 56.593 54.840 -0.132 0.000 0.749 853 L CB -0.630 41.147 42.059 -0.470 0.000 0.901 853 L HN 0.303 nan 8.230 nan 0.000 0.433 854 M N -0.848 118.702 119.600 -0.083 0.000 2.296 854 M HA -0.079 4.401 4.480 0.000 0.000 0.265 854 M C 2.317 178.591 176.300 -0.042 0.000 1.064 854 M CA 1.482 56.746 55.300 -0.060 0.000 1.109 854 M CB -1.437 31.141 32.600 -0.036 0.000 1.396 854 M HN 0.457 nan 8.290 nan 0.000 0.430 855 A N 0.131 122.938 122.820 -0.022 0.000 1.897 855 A HA 0.097 4.417 4.320 0.000 0.000 0.215 855 A C 2.422 179.992 177.584 -0.023 0.000 1.181 855 A CA 1.692 53.722 52.037 -0.011 0.000 0.620 855 A CB -0.753 18.259 19.000 0.020 0.000 0.821 855 A HN 0.443 nan 8.150 nan 0.000 0.443 856 A N -0.209 122.609 122.820 -0.003 0.000 1.933 856 A HA -0.028 4.292 4.320 0.000 0.000 0.218 856 A C 2.148 179.699 177.584 -0.056 0.000 1.175 856 A CA 1.500 53.542 52.037 0.009 0.000 0.628 856 A CB -0.557 18.461 19.000 0.031 0.000 0.814 856 A HN 0.463 nan 8.150 nan 0.000 0.444 857 L N -1.026 120.158 121.223 -0.064 0.000 2.109 857 L HA -0.110 4.230 4.340 0.000 0.000 0.207 857 L C 3.069 179.888 176.870 -0.084 0.000 1.086 857 L CA 0.888 55.685 54.840 -0.071 0.000 0.760 857 L CB -0.479 41.537 42.059 -0.071 0.000 0.910 857 L HN 0.421 nan 8.230 nan 0.000 0.437 858 A N 0.065 122.833 122.820 -0.085 0.000 1.873 858 A HA -0.108 4.212 4.320 0.000 0.000 0.215 858 A C 2.412 179.917 177.584 -0.133 0.000 1.186 858 A CA 1.692 53.678 52.037 -0.086 0.000 0.616 858 A CB -0.644 18.318 19.000 -0.063 0.000 0.823 858 A HN 0.370 nan 8.150 nan 0.000 0.442 859 A N -1.900 120.787 122.820 -0.222 0.000 2.123 859 A HA 0.400 4.720 4.320 0.000 0.000 0.214 859 A C 1.791 179.103 177.584 -0.453 0.000 1.152 859 A CA 1.274 53.067 52.037 -0.406 0.000 0.728 859 A CB -0.894 17.676 19.000 -0.716 0.000 0.814 859 A HN 1.973 nan 8.150 nan 0.000 0.464 860 G N -0.666 107.960 108.800 -0.289 0.000 2.182 860 G HA2 -0.256 3.704 3.960 0.000 0.000 0.248 860 G HA3 -0.256 3.704 3.960 0.000 0.000 0.248 860 G C -0.160 174.693 174.900 -0.078 0.000 1.042 860 G CA 0.375 45.382 45.100 -0.154 0.000 0.775 860 G HN 0.831 nan 8.290 nan 0.000 0.501 861 H N -0.336 118.731 119.070 -0.005 0.000 2.788 861 H HA 0.459 5.015 4.556 0.000 0.000 0.254 861 H C 1.335 176.663 175.328 0.000 0.000 1.541 861 H CA -0.583 55.465 56.048 0.001 0.000 1.295 861 H CB 0.364 30.128 29.762 0.003 0.000 1.592 861 H HN 0.288 nan 8.280 nan 0.000 0.545 862 L N 2.073 123.360 121.223 0.106 0.000 2.857 862 L HA 0.189 4.529 4.340 0.000 0.000 0.249 862 L C -0.179 176.720 176.870 0.049 0.000 1.172 862 L CA -0.132 54.741 54.840 0.055 0.000 0.980 862 L CB 0.696 42.770 42.059 0.025 0.000 1.299 862 L HN 0.282 nan 8.230 nan 0.000 0.535 863 V N 1.107 121.059 119.914 0.063 0.000 2.389 863 V HA 0.125 4.245 4.120 0.000 0.000 0.264 863 V C 1.185 177.307 176.094 0.045 0.000 1.049 863 V CA -0.325 62.007 62.300 0.054 0.000 0.932 863 V CB 1.060 32.925 31.823 0.070 0.000 1.011 863 V HN 0.269 nan 8.190 nan 0.000 0.475 864 K N 2.736 123.151 120.400 0.024 0.000 2.031 864 K HA -0.094 4.226 4.320 0.000 0.000 0.205 864 K C 2.320 178.909 176.600 -0.018 0.000 1.049 864 K CA 1.432 57.724 56.287 0.008 0.000 0.939 864 K CB -0.270 32.230 32.500 -0.001 0.000 0.717 864 K HN 0.789 nan 8.250 nan 0.000 0.438 865 S N 0.540 116.216 115.700 -0.040 0.000 2.402 865 S HA -0.154 4.316 4.470 0.000 0.000 0.233 865 S C 1.078 175.506 174.600 -0.286 0.000 1.030 865 S CA 0.960 59.076 58.200 -0.141 0.000 1.003 865 S CB -0.389 62.734 63.200 -0.130 0.000 0.813 865 S HN 0.246 nan 8.310 nan 0.000 0.477 866 H N 0.000 119.066 119.070 -0.007 0.000 2.539 866 H HA 0.000 4.556 4.556 0.000 0.000 0.296 866 H CA 0.000 56.040 56.048 -0.014 0.000 1.023 866 H CB 0.000 29.750 29.762 -0.019 0.000 1.292 866 H HN 0.000 nan 8.280 nan 0.000 0.496