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 2jfd_1_C DATA FIRST_RESID 420 DATA SEQUENCE SMRLLRASGR TPEAVQKLLE QGLRHSQDLA FLSMLNDIAA VPATAMPFRG DATA SEQUENCE YAVLGGERGG PEVQQVPAGE RPLWFICSGM GTQWRGMGLS LMRLDRFRDS DATA SEQUENCE ILRSDEAVKP FGLKVSQLLL STDESTFDDI VHSFVSLTAI QIGLIDLLSC DATA SEQUENCE MGLRPDGIVG HSLGEVACGY ADGCLSQEEA VLAAYWRGQC IKEAHLPPGA DATA SEQUENCE MAAVGLSWEE CKQRCPPGVV PACHNSKDTV TISGPQAPVF EFVEQLRKEG DATA SEQUENCE VFAKEVRTGG MAFHSYFMEA IAPPLLQELK KVIREPKPRS ARWLSTSIPE DATA SEQUENCE AQWHSSLART SSAEYNVNNL VSPVLFQEAL WHVPEHAVVL EIAPHALLQA DATA SEQUENCE VLKRGLKPSC TIIPLMKKDH RDNLEFFLAG IGRLHLSGID ANPNALFPPV DATA SEQUENCE EFP 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 420 S HA 0.000 nan 4.470 nan 0.000 0.327 420 S C 0.000 174.569 174.600 -0.051 0.000 1.055 420 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 420 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 421 M N 3.346 122.935 119.600 -0.019 0.000 2.238 421 M HA 0.447 4.927 4.480 -0.001 0.000 0.350 421 M C -0.718 175.509 176.300 -0.122 0.000 1.321 421 M CA 0.366 55.658 55.300 -0.013 0.000 1.097 421 M CB 0.331 32.971 32.600 0.068 0.000 1.713 421 M HN 0.197 nan 8.290 nan 0.000 0.455 422 R N 4.162 124.576 120.500 -0.144 0.000 2.740 422 R HA 0.500 4.840 4.340 -0.001 0.000 0.273 422 R C -1.752 174.512 176.300 -0.059 0.000 0.998 422 R CA -0.959 54.966 56.100 -0.292 0.000 0.900 422 R CB 1.542 31.582 30.300 -0.433 0.000 1.223 422 R HN 0.761 nan 8.270 nan 0.000 0.466 423 L N 2.408 123.649 121.223 0.030 0.000 2.276 423 L HA 0.458 4.797 4.340 -0.001 0.000 0.286 423 L C -1.006 175.868 176.870 0.006 0.000 1.061 423 L CA -0.543 54.334 54.840 0.063 0.000 0.807 423 L CB 0.886 43.002 42.059 0.094 0.000 1.177 423 L HN 0.514 nan 8.230 nan 0.000 0.429 424 L N 6.077 127.306 121.223 0.010 0.000 2.313 424 L HA 0.666 5.006 4.340 -0.001 0.000 0.283 424 L C -0.521 176.342 176.870 -0.013 0.000 1.013 424 L CA -0.275 54.545 54.840 -0.033 0.000 0.816 424 L CB 1.219 43.251 42.059 -0.045 0.000 1.236 424 L HN 0.822 nan 8.230 nan 0.000 0.419 425 R N 4.449 124.887 120.500 -0.104 0.000 2.664 425 R HA 1.002 5.342 4.340 -0.001 0.000 0.286 425 R C -1.265 174.925 176.300 -0.184 0.000 0.967 425 R CA -0.715 55.266 56.100 -0.199 0.000 0.933 425 R CB 1.680 31.652 30.300 -0.547 0.000 1.146 425 R HN 0.722 nan 8.270 nan 0.000 0.468 426 A N 1.372 124.162 122.820 -0.050 0.000 2.539 426 A HA 0.699 5.019 4.320 -0.001 0.000 0.296 426 A C -1.195 176.546 177.584 0.261 0.000 1.073 426 A CA -0.848 51.228 52.037 0.066 0.000 0.700 426 A CB 2.361 21.395 19.000 0.058 0.000 1.296 426 A HN 0.686 nan 8.150 nan 0.000 0.405 427 S N -0.435 115.378 115.700 0.189 0.000 2.571 427 S HA 0.862 5.331 4.470 -0.001 0.000 0.284 427 S C -0.151 174.526 174.600 0.129 0.000 1.128 427 S CA -0.124 58.193 58.200 0.195 0.000 0.970 427 S CB 1.910 65.224 63.200 0.191 0.000 1.039 427 S HN 1.692 nan 8.310 nan 0.000 0.485 428 G N 0.495 109.385 108.800 0.151 0.000 2.692 428 G HA2 0.506 4.466 3.960 -0.001 0.000 0.291 428 G HA3 0.506 4.466 3.960 -0.001 0.000 0.291 428 G C -0.208 174.815 174.900 0.205 0.000 1.423 428 G CA -0.790 44.387 45.100 0.128 0.000 0.843 428 G HN 0.586 nan 8.290 nan 0.000 0.486 429 R N -1.047 119.536 120.500 0.138 0.000 2.200 429 R HA 0.176 4.516 4.340 -0.001 0.000 0.208 429 R C 1.015 177.405 176.300 0.149 0.000 1.033 429 R CA 1.481 57.691 56.100 0.184 0.000 1.000 429 R CB 0.137 30.491 30.300 0.089 0.000 0.906 429 R HN 0.644 nan 8.270 nan 0.000 0.462 430 T N -3.607 110.853 114.554 -0.158 0.000 2.883 430 T HA 0.363 4.712 4.350 -0.001 0.000 0.301 430 T C -2.473 171.763 174.700 -0.773 0.000 1.158 430 T CA -2.132 59.575 62.100 -0.656 0.000 1.007 430 T CB 2.161 70.833 68.868 -0.326 0.000 1.186 430 T HN -0.258 nan 8.240 nan 0.000 0.499 431 P HA -0.030 nan 4.420 nan 0.000 0.218 431 P C 0.941 178.089 177.300 -0.254 0.000 1.148 431 P CA 1.135 63.925 63.100 -0.516 0.000 0.822 431 P CB 0.145 31.611 31.700 -0.390 0.000 0.784 432 E N -0.218 119.838 120.200 -0.241 0.000 2.072 432 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 432 E C 2.182 178.721 176.600 -0.101 0.000 0.985 432 E CA 1.370 57.688 56.400 -0.137 0.000 0.801 432 E CB -1.239 28.390 29.700 -0.118 0.000 0.750 432 E HN 0.104 nan 8.360 nan 0.000 0.452 433 A N 0.760 123.511 122.820 -0.115 0.000 1.873 433 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 433 A C 2.521 180.086 177.584 -0.032 0.000 1.193 433 A CA 1.909 53.910 52.037 -0.059 0.000 0.629 433 A CB -1.044 17.927 19.000 -0.049 0.000 0.826 433 A HN 0.162 nan 8.150 nan 0.000 0.447 434 V N -0.131 119.759 119.914 -0.041 0.000 2.343 434 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 434 V C 2.768 178.857 176.094 -0.009 0.000 1.051 434 V CA 2.090 64.391 62.300 0.001 0.000 1.036 434 V CB -0.745 31.094 31.823 0.028 0.000 0.654 434 V HN 0.555 nan 8.190 nan 0.000 0.451 435 Q N 0.223 120.002 119.800 -0.036 0.000 2.084 435 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 435 Q C 2.559 178.551 176.000 -0.014 0.000 0.978 435 Q CA 2.579 58.363 55.803 -0.031 0.000 0.844 435 Q CB -0.479 28.230 28.738 -0.047 0.000 0.898 435 Q HN 0.785 nan 8.270 nan 0.000 0.426 436 K N 1.114 121.507 120.400 -0.011 0.000 2.025 436 K HA -0.097 4.223 4.320 -0.001 0.000 0.207 436 K C 2.000 178.617 176.600 0.028 0.000 1.049 436 K CA 1.338 57.630 56.287 0.008 0.000 0.933 436 K CB -1.181 31.322 32.500 0.006 0.000 0.714 436 K HN 0.167 nan 8.250 nan 0.000 0.438 437 L N 0.946 122.184 121.223 0.025 0.000 2.021 437 L HA -0.095 4.244 4.340 -0.001 0.000 0.215 437 L C 2.307 179.198 176.870 0.035 0.000 1.074 437 L CA 1.872 56.733 54.840 0.035 0.000 0.760 437 L CB -0.825 41.249 42.059 0.024 0.000 0.889 437 L HN 0.439 nan 8.230 nan 0.000 0.433 438 L N -0.772 120.464 121.223 0.021 0.000 2.291 438 L HA -0.127 4.212 4.340 -0.001 0.000 0.214 438 L C 2.412 179.302 176.870 0.032 0.000 1.120 438 L CA 0.847 55.697 54.840 0.017 0.000 0.799 438 L CB -0.423 41.636 42.059 -0.000 0.000 0.925 438 L HN 0.299 nan 8.230 nan 0.000 0.446 439 E N -0.118 120.104 120.200 0.037 0.000 2.107 439 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 439 E C 2.220 178.877 176.600 0.094 0.000 0.982 439 E CA 0.973 57.400 56.400 0.046 0.000 0.809 439 E CB 0.120 29.838 29.700 0.029 0.000 0.756 439 E HN 0.294 nan 8.360 nan 0.000 0.459 440 Q N -0.417 119.467 119.800 0.140 0.000 2.079 440 Q HA -0.019 4.321 4.340 -0.001 0.000 0.200 440 Q C 2.243 178.481 176.000 0.398 0.000 0.974 440 Q CA 1.474 57.441 55.803 0.274 0.000 0.840 440 Q CB -0.887 28.014 28.738 0.272 0.000 0.898 440 Q HN 0.415 nan 8.270 nan 0.000 0.430 441 G N 1.454 110.399 108.800 0.241 0.000 2.440 441 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 441 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 441 G C 1.466 176.465 174.900 0.165 0.000 1.154 441 G CA 0.900 46.109 45.100 0.182 0.000 0.767 441 G HN 0.317 nan 8.290 nan 0.000 0.552 442 L N 1.446 122.730 121.223 0.101 0.000 2.046 442 L HA 0.094 4.433 4.340 -0.001 0.000 0.208 442 L C 2.970 179.858 176.870 0.031 0.000 1.077 442 L CA 2.517 57.389 54.840 0.054 0.000 0.747 442 L CB -0.906 41.169 42.059 0.027 0.000 0.896 442 L HN 0.287 nan 8.230 nan 0.000 0.432 443 R N -1.361 119.152 120.500 0.022 0.000 2.313 443 R HA 0.051 4.391 4.340 -0.001 0.000 0.199 443 R C 0.502 176.522 176.300 -0.467 0.000 0.958 443 R CA 1.225 57.227 56.100 -0.164 0.000 1.047 443 R CB -1.655 28.546 30.300 -0.165 0.000 0.955 443 R HN 0.774 nan 8.270 nan 0.000 0.481 444 H N -1.443 117.692 119.070 0.108 0.000 2.651 444 H HA 0.241 4.796 4.556 -0.001 0.000 0.241 444 H C 1.293 176.703 175.328 0.136 0.000 1.225 444 H CA 0.047 56.171 56.048 0.126 0.000 0.942 444 H CB 1.083 30.956 29.762 0.187 0.000 1.996 444 H HN 0.308 nan 8.280 nan 0.000 0.600 445 S N 0.335 116.102 115.700 0.110 0.000 2.380 445 S HA -0.267 4.202 4.470 -0.001 0.000 0.229 445 S C 1.705 176.338 174.600 0.056 0.000 1.043 445 S CA 1.474 59.714 58.200 0.066 0.000 1.038 445 S CB -0.015 63.199 63.200 0.022 0.000 0.872 445 S HN 0.608 nan 8.310 nan 0.000 0.456 446 Q N 0.302 120.134 119.800 0.054 0.000 2.320 446 Q HA 0.099 4.438 4.340 -0.001 0.000 0.201 446 Q C -0.377 175.655 176.000 0.052 0.000 0.910 446 Q CA -0.048 55.775 55.803 0.034 0.000 0.946 446 Q CB 0.187 28.935 28.738 0.017 0.000 1.062 446 Q HN 0.278 nan 8.270 nan 0.000 0.503 447 D N 0.506 120.973 120.400 0.112 0.000 2.479 447 D HA 0.089 4.728 4.640 -0.001 0.000 0.218 447 D C 0.711 177.085 176.300 0.123 0.000 1.131 447 D CA -0.100 53.979 54.000 0.131 0.000 0.916 447 D CB 0.451 41.371 40.800 0.200 0.000 1.022 447 D HN 0.128 nan 8.370 nan 0.000 0.515 448 L N 2.471 123.720 121.223 0.044 0.000 2.093 448 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 448 L C 2.469 179.344 176.870 0.009 0.000 1.085 448 L CA 0.984 55.819 54.840 -0.008 0.000 0.755 448 L CB -0.411 41.622 42.059 -0.044 0.000 0.904 448 L HN 0.372 nan 8.230 nan 0.000 0.435 449 A N 0.265 123.108 122.820 0.039 0.000 1.908 449 A HA -0.280 4.039 4.320 -0.001 0.000 0.218 449 A C 2.184 179.825 177.584 0.094 0.000 1.181 449 A CA 1.800 53.865 52.037 0.045 0.000 0.627 449 A CB -0.786 18.242 19.000 0.046 0.000 0.818 449 A HN 0.413 nan 8.150 nan 0.000 0.445 450 F N 0.422 120.348 119.950 -0.040 0.000 2.113 450 F HA -0.046 4.480 4.527 -0.001 0.000 0.297 450 F C 1.892 177.668 175.800 -0.040 0.000 1.103 450 F CA 1.362 59.334 58.000 -0.048 0.000 1.248 450 F CB -0.568 38.394 39.000 -0.062 0.000 0.999 450 F HN 0.131 nan 8.300 nan 0.000 0.475 451 L N -0.487 120.620 121.223 -0.193 0.000 2.042 451 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 451 L C 2.818 179.551 176.870 -0.228 0.000 1.076 451 L CA 1.683 56.340 54.840 -0.306 0.000 0.749 451 L CB -1.087 40.876 42.059 -0.161 0.000 0.893 451 L HN 0.280 nan 8.230 nan 0.000 0.432 452 S N -0.355 115.270 115.700 -0.125 0.000 2.374 452 S HA -0.293 4.176 4.470 -0.001 0.000 0.227 452 S C 2.058 176.604 174.600 -0.090 0.000 1.037 452 S CA 1.722 59.875 58.200 -0.078 0.000 1.024 452 S CB -0.174 63.006 63.200 -0.034 0.000 0.861 452 S HN 0.331 nan 8.310 nan 0.000 0.456 453 M N -0.100 119.438 119.600 -0.103 0.000 2.099 453 M HA -0.060 4.420 4.480 -0.001 0.000 0.262 453 M C 1.941 178.153 176.300 -0.146 0.000 1.067 453 M CA 1.393 56.642 55.300 -0.085 0.000 1.124 453 M CB -0.272 32.316 32.600 -0.019 0.000 1.353 453 M HN 0.366 nan 8.290 nan 0.000 0.410 454 L N 1.024 122.071 121.223 -0.294 0.000 2.043 454 L HA -0.285 4.055 4.340 -0.001 0.000 0.212 454 L C 2.111 178.877 176.870 -0.173 0.000 1.075 454 L CA 1.670 56.340 54.840 -0.283 0.000 0.752 454 L CB -1.036 40.751 42.059 -0.454 0.000 0.891 454 L HN 0.363 nan 8.230 nan 0.000 0.432 455 N N -0.512 118.093 118.700 -0.157 0.000 2.188 455 N HA -0.166 4.574 4.740 -0.001 0.000 0.184 455 N C 1.455 176.916 175.510 -0.083 0.000 1.018 455 N CA 1.298 54.278 53.050 -0.118 0.000 0.858 455 N CB -0.286 38.149 38.487 -0.086 0.000 0.989 455 N HN 0.350 nan 8.380 nan 0.000 0.426 456 D N 0.730 121.094 120.400 -0.061 0.000 2.123 456 D HA -0.091 4.548 4.640 -0.001 0.000 0.196 456 D C 1.855 178.139 176.300 -0.027 0.000 0.992 456 D CA 0.637 54.617 54.000 -0.033 0.000 0.833 456 D CB -0.236 40.552 40.800 -0.021 0.000 0.954 456 D HN 0.194 nan 8.370 nan 0.000 0.455 457 I N 1.021 121.569 120.570 -0.037 0.000 2.614 457 I HA -0.117 4.053 4.170 -0.001 0.000 0.258 457 I C 2.231 178.346 176.117 -0.004 0.000 1.189 457 I CA 0.337 61.627 61.300 -0.017 0.000 1.462 457 I CB -0.469 37.519 38.000 -0.020 0.000 1.092 457 I HN -0.105 nan 8.210 nan 0.000 0.442 458 A N 0.537 123.342 122.820 -0.024 0.000 2.119 458 A HA 0.195 4.515 4.320 -0.001 0.000 0.217 458 A C 1.810 179.450 177.584 0.092 0.000 1.153 458 A CA 0.735 52.778 52.037 0.010 0.000 0.692 458 A CB -0.784 18.143 19.000 -0.122 0.000 0.799 458 A HN 0.292 nan 8.150 nan 0.000 0.458 459 A N 0.663 123.514 122.820 0.052 0.000 2.993 459 A HA 0.477 4.797 4.320 -0.001 0.000 0.281 459 A C -0.303 177.318 177.584 0.062 0.000 1.847 459 A CA 0.179 52.259 52.037 0.071 0.000 1.470 459 A CB -0.914 18.108 19.000 0.037 0.000 1.028 459 A HN 0.380 nan 8.150 nan 0.000 0.604 460 V N 4.512 124.473 119.914 0.079 0.000 2.623 460 V HA 0.365 4.484 4.120 -0.001 0.000 0.304 460 V C -2.278 173.834 176.094 0.030 0.000 1.054 460 V CA -1.603 60.727 62.300 0.049 0.000 0.882 460 V CB 2.138 33.994 31.823 0.055 0.000 1.002 460 V HN 0.711 nan 8.190 nan 0.000 0.424 461 P HA 0.090 nan 4.420 nan 0.000 0.266 461 P C 0.724 178.011 177.300 -0.022 0.000 1.195 461 P CA 0.138 63.233 63.100 -0.007 0.000 0.768 461 P CB 1.089 32.785 31.700 -0.007 0.000 0.838 462 A N 3.495 126.286 122.820 -0.048 0.000 1.940 462 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 462 A C 2.260 179.805 177.584 -0.064 0.000 1.176 462 A CA 2.297 54.289 52.037 -0.075 0.000 0.631 462 A CB -1.803 17.132 19.000 -0.108 0.000 0.814 462 A HN 0.573 nan 8.150 nan 0.000 0.446 463 T N 0.005 114.529 114.554 -0.050 0.000 2.624 463 T HA -0.255 4.095 4.350 -0.001 0.000 0.266 463 T C 2.116 176.801 174.700 -0.024 0.000 1.050 463 T CA 2.469 64.547 62.100 -0.037 0.000 1.163 463 T CB -0.468 68.384 68.868 -0.026 0.000 0.861 463 T HN 0.683 nan 8.240 nan 0.000 0.443 464 A N -0.104 122.708 122.820 -0.012 0.000 1.855 464 A HA 0.342 4.661 4.320 -0.001 0.000 0.213 464 A C 1.390 178.982 177.584 0.014 0.000 1.195 464 A CA 0.677 52.716 52.037 0.003 0.000 0.610 464 A CB -0.035 18.971 19.000 0.010 0.000 0.837 464 A HN 0.492 nan 8.150 nan 0.000 0.444 465 M N 0.675 120.283 119.600 0.014 0.000 1.999 465 M HA 0.272 4.751 4.480 -0.001 0.000 0.299 465 M C -2.295 174.010 176.300 0.009 0.000 0.900 465 M CA -1.923 53.402 55.300 0.042 0.000 0.904 465 M CB 2.406 35.044 32.600 0.064 0.000 1.477 465 M HN 0.072 nan 8.290 nan 0.000 0.403 466 P HA 0.090 nan 4.420 nan 0.000 0.253 466 P C -0.596 176.448 177.300 -0.426 0.000 1.260 466 P CA 0.476 63.438 63.100 -0.230 0.000 0.800 466 P CB -0.085 31.427 31.700 -0.313 0.000 1.162 467 F N 0.393 120.328 119.950 -0.025 0.000 2.482 467 F HA 0.499 5.025 4.527 -0.001 0.000 0.331 467 F C 0.974 176.764 175.800 -0.017 0.000 1.115 467 F CA -0.776 57.209 58.000 -0.024 0.000 0.955 467 F CB 2.033 41.026 39.000 -0.011 0.000 1.136 467 F HN -0.407 nan 8.300 nan 0.000 0.452 468 R N 0.999 121.570 120.500 0.119 0.000 2.807 468 R HA 0.874 5.214 4.340 -0.001 0.000 0.276 468 R C -0.437 175.953 176.300 0.151 0.000 0.979 468 R CA -1.087 55.060 56.100 0.077 0.000 0.928 468 R CB 2.386 32.519 30.300 -0.278 0.000 1.191 468 R HN 0.857 nan 8.270 nan 0.000 0.471 469 G N 0.546 109.497 108.800 0.252 0.000 2.682 469 G HA2 0.583 4.543 3.960 -0.001 0.000 0.290 469 G HA3 0.583 4.543 3.960 -0.001 0.000 0.290 469 G C -1.998 173.064 174.900 0.270 0.000 1.425 469 G CA -0.614 44.593 45.100 0.178 0.000 0.807 469 G HN 0.584 nan 8.290 nan 0.000 0.482 470 Y N -2.218 118.125 120.300 0.071 0.000 2.638 470 Y HA 0.840 5.390 4.550 -0.001 0.000 0.335 470 Y C -0.708 175.194 175.900 0.004 0.000 1.155 470 Y CA -1.205 56.910 58.100 0.024 0.000 1.046 470 Y CB 1.515 39.985 38.460 0.018 0.000 1.303 470 Y HN 1.350 nan 8.280 nan 0.000 0.460 471 A N 1.438 124.416 122.820 0.263 0.000 2.517 471 A HA 0.633 4.952 4.320 -0.001 0.000 0.297 471 A C -2.144 175.560 177.584 0.199 0.000 1.050 471 A CA -0.753 51.374 52.037 0.150 0.000 0.694 471 A CB 1.485 20.503 19.000 0.031 0.000 1.277 471 A HN 0.871 nan 8.150 nan 0.000 0.400 472 V N 3.721 123.749 119.914 0.190 0.000 2.320 472 V HA 0.265 4.384 4.120 -0.001 0.000 0.265 472 V C -0.037 176.105 176.094 0.080 0.000 1.048 472 V CA -0.037 62.342 62.300 0.131 0.000 0.865 472 V CB 0.308 32.218 31.823 0.146 0.000 1.043 472 V HN 0.683 nan 8.190 nan 0.000 0.474 473 L N 4.827 126.078 121.223 0.046 0.000 2.331 473 L HA 0.747 5.087 4.340 -0.001 0.000 0.278 473 L C 0.902 177.785 176.870 0.022 0.000 1.106 473 L CA 0.265 55.120 54.840 0.025 0.000 0.824 473 L CB 0.713 42.775 42.059 0.005 0.000 1.142 473 L HN 0.857 nan 8.230 nan 0.000 0.443 474 G N 1.685 110.501 108.800 0.027 0.000 2.895 474 G HA2 0.362 4.322 3.960 -0.001 0.000 0.686 474 G HA3 0.362 4.322 3.960 -0.001 0.000 0.686 474 G C -0.016 174.915 174.900 0.053 0.000 1.108 474 G CA -0.463 44.657 45.100 0.033 0.000 0.761 474 G HN 1.247 nan 8.290 nan 0.000 0.611 475 G N 0.297 109.128 108.800 0.051 0.000 2.806 475 G HA2 0.484 4.443 3.960 -0.001 0.000 0.236 475 G HA3 0.484 4.443 3.960 -0.001 0.000 0.236 475 G C 0.237 175.173 174.900 0.060 0.000 1.387 475 G CA 1.214 46.351 45.100 0.062 0.000 0.884 475 G HN 2.655 nan 8.290 nan 0.000 0.560 476 E N -1.023 119.216 120.200 0.066 0.000 3.896 476 E HA 0.745 5.095 4.350 -0.001 0.000 0.217 476 E C 0.902 177.548 176.600 0.077 0.000 1.150 476 E CA 1.068 57.502 56.400 0.057 0.000 1.338 476 E CB 0.082 29.806 29.700 0.039 0.000 1.242 476 E HN 2.008 nan 8.360 nan 0.000 0.435 477 R N -0.026 120.534 120.500 0.100 0.000 2.935 477 R HA 0.598 4.938 4.340 -0.001 0.000 0.354 477 R C 1.598 177.948 176.300 0.084 0.000 1.206 477 R CA 0.414 56.577 56.100 0.104 0.000 1.082 477 R CB -0.416 29.970 30.300 0.144 0.000 1.431 477 R HN 0.605 nan 8.270 nan 0.000 0.582 478 G N -0.287 108.547 108.800 0.057 0.000 2.539 478 G HA2 0.182 4.141 3.960 -0.001 0.000 0.215 478 G HA3 0.182 4.141 3.960 -0.001 0.000 0.215 478 G C 1.105 176.010 174.900 0.007 0.000 1.141 478 G CA 0.570 45.694 45.100 0.041 0.000 0.806 478 G HN 0.850 nan 8.290 nan 0.000 0.533 479 G N 1.963 110.760 108.800 -0.006 0.000 2.187 479 G HA2 0.348 4.307 3.960 -0.001 0.000 0.239 479 G HA3 0.348 4.307 3.960 -0.001 0.000 0.239 479 G C -1.894 172.950 174.900 -0.092 0.000 1.200 479 G CA -0.377 44.700 45.100 -0.038 0.000 0.888 479 G HN 0.210 nan 8.290 nan 0.000 0.482 480 P HA 0.284 nan 4.420 nan 0.000 0.274 480 P C -0.580 176.563 177.300 -0.261 0.000 1.237 480 P CA -0.192 62.800 63.100 -0.181 0.000 0.793 480 P CB 1.468 33.103 31.700 -0.107 0.000 0.977 481 E N 0.524 120.463 120.200 -0.436 0.000 2.234 481 E HA 0.494 4.843 4.350 -0.001 0.000 0.266 481 E C -1.105 175.358 176.600 -0.229 0.000 0.877 481 E CA -0.797 55.375 56.400 -0.380 0.000 0.758 481 E CB 2.272 31.619 29.700 -0.589 0.000 1.170 481 E HN 0.108 nan 8.360 nan 0.000 0.415 482 V N 3.446 123.304 119.914 -0.094 0.000 2.760 482 V HA 0.523 4.643 4.120 -0.001 0.000 0.309 482 V C -0.283 175.840 176.094 0.049 0.000 1.077 482 V CA -0.703 61.597 62.300 -0.000 0.000 0.910 482 V CB 2.096 33.919 31.823 0.000 0.000 1.008 482 V HN 0.686 nan 8.190 nan 0.000 0.424 483 Q N 2.981 122.842 119.800 0.102 0.000 2.687 483 Q HA 0.481 4.820 4.340 -0.001 0.000 0.295 483 Q C -1.573 174.481 176.000 0.090 0.000 0.920 483 Q CA -0.888 54.980 55.803 0.109 0.000 0.766 483 Q CB 2.276 31.036 28.738 0.037 0.000 1.467 483 Q HN 0.676 nan 8.270 nan 0.000 0.415 484 Q N 1.293 121.077 119.800 -0.026 0.000 2.288 484 Q HA 0.448 4.787 4.340 -0.001 0.000 0.254 484 Q C -1.272 174.592 176.000 -0.228 0.000 0.932 484 Q CA -0.412 55.188 55.803 -0.338 0.000 0.902 484 Q CB 1.385 29.868 28.738 -0.424 0.000 1.203 484 Q HN 0.485 nan 8.270 nan 0.000 0.415 485 V N 6.939 126.696 119.914 -0.260 0.000 2.439 485 V HA 0.410 4.530 4.120 -0.001 0.000 0.282 485 V C -1.943 174.035 176.094 -0.194 0.000 1.039 485 V CA -1.523 60.661 62.300 -0.193 0.000 0.913 485 V CB 1.192 32.903 31.823 -0.187 0.000 0.983 485 V HN 0.868 nan 8.190 nan 0.000 0.460 486 P HA 0.294 nan 4.420 nan 0.000 0.278 486 P C -0.457 176.760 177.300 -0.138 0.000 1.238 486 P CA -0.327 62.680 63.100 -0.155 0.000 0.794 486 P CB 0.940 32.543 31.700 -0.163 0.000 0.955 487 A N 2.491 125.238 122.820 -0.121 0.000 2.563 487 A HA 0.354 4.674 4.320 -0.001 0.000 0.256 487 A C 0.981 178.510 177.584 -0.091 0.000 1.056 487 A CA 0.679 52.659 52.037 -0.094 0.000 0.775 487 A CB -1.109 17.844 19.000 -0.077 0.000 0.973 487 A HN 0.659 nan 8.150 nan 0.000 0.516 488 G N 1.542 110.298 108.800 -0.073 0.000 2.588 488 G HA2 0.600 4.560 3.960 -0.001 0.000 0.312 488 G HA3 0.600 4.560 3.960 -0.001 0.000 0.312 488 G C -0.275 174.604 174.900 -0.036 0.000 1.257 488 G CA 0.548 45.609 45.100 -0.064 0.000 0.994 488 G HN 1.195 nan 8.290 nan 0.000 0.498 489 E N 3.183 123.367 120.200 -0.026 0.000 2.437 489 E HA 0.536 4.886 4.350 -0.001 0.000 0.238 489 E C -0.046 176.568 176.600 0.024 0.000 0.969 489 E CA -0.822 55.578 56.400 0.002 0.000 0.759 489 E CB 0.685 30.389 29.700 0.007 0.000 1.283 489 E HN 0.645 nan 8.360 nan 0.000 0.416 490 R N 2.677 123.197 120.500 0.034 0.000 2.445 490 R HA 0.550 4.889 4.340 -0.001 0.000 0.308 490 R C -2.422 173.941 176.300 0.105 0.000 0.961 490 R CA -1.798 54.349 56.100 0.078 0.000 0.862 490 R CB 2.133 32.471 30.300 0.063 0.000 1.144 490 R HN 0.417 nan 8.270 nan 0.000 0.447 491 P HA 0.111 nan 4.420 nan 0.000 0.279 491 P C -1.104 176.373 177.300 0.296 0.000 1.239 491 P CA -0.579 62.648 63.100 0.210 0.000 0.789 491 P CB 0.915 32.811 31.700 0.325 0.000 0.933 492 L N 4.149 125.489 121.223 0.195 0.000 2.282 492 L HA 0.539 4.878 4.340 -0.001 0.000 0.288 492 L C -1.370 175.605 176.870 0.176 0.000 1.033 492 L CA -0.225 54.748 54.840 0.222 0.000 0.807 492 L CB 0.455 42.592 42.059 0.131 0.000 1.209 492 L HN 0.309 nan 8.230 nan 0.000 0.423 493 W N 4.588 125.980 121.300 0.153 0.000 2.736 493 W HA 0.542 5.202 4.660 -0.001 0.000 0.335 493 W C -1.052 175.710 176.519 0.405 0.000 1.059 493 W CA -0.330 57.119 57.345 0.173 0.000 1.226 493 W CB 1.543 31.059 29.460 0.093 0.000 1.416 493 W HN 0.169 nan 8.180 nan 0.000 0.505 494 F N 4.649 124.685 119.950 0.142 0.000 2.411 494 F HA 0.458 4.985 4.527 -0.001 0.000 0.352 494 F C -0.040 175.850 175.800 0.149 0.000 1.123 494 F CA -1.758 56.298 58.000 0.093 0.000 1.044 494 F CB 0.633 39.625 39.000 -0.014 0.000 1.135 494 F HN -0.110 nan 8.300 nan 0.000 0.461 495 I N 3.291 124.037 120.570 0.293 0.000 2.378 495 I HA 0.248 4.417 4.170 -0.001 0.000 0.291 495 I C -0.494 175.742 176.117 0.199 0.000 0.992 495 I CA -0.854 60.611 61.300 0.275 0.000 1.154 495 I CB 1.286 39.449 38.000 0.272 0.000 1.315 495 I HN 0.449 nan 8.210 nan 0.000 0.448 496 C N 5.186 124.613 119.300 0.212 0.000 2.251 496 C HA 0.476 4.935 4.460 -0.001 0.000 0.323 496 C C 0.902 175.974 174.990 0.137 0.000 1.241 496 C CA -0.532 58.571 59.018 0.142 0.000 1.601 496 C CB -0.073 27.739 27.740 0.121 0.000 2.251 496 C HN 0.815 nan 8.230 nan 0.000 0.488 497 S N 1.780 117.516 115.700 0.059 0.000 2.614 497 S HA 0.632 5.101 4.470 -0.001 0.000 0.265 497 S C 0.890 175.496 174.600 0.011 0.000 1.303 497 S CA -0.079 58.112 58.200 -0.015 0.000 1.000 497 S CB 1.358 64.511 63.200 -0.078 0.000 0.935 497 S HN 0.958 nan 8.310 nan 0.000 0.551 498 G N -0.068 108.738 108.800 0.010 0.000 2.667 498 G HA2 0.469 4.428 3.960 -0.001 0.000 0.209 498 G HA3 0.469 4.428 3.960 -0.001 0.000 0.209 498 G C 0.277 175.150 174.900 -0.045 0.000 1.963 498 G CA -0.002 45.093 45.100 -0.009 0.000 0.728 498 G HN 0.969 nan 8.290 nan 0.000 0.807 499 M N 0.993 120.574 119.600 -0.032 0.000 2.323 499 M HA 0.432 4.911 4.480 -0.001 0.000 0.386 499 M C 1.694 177.991 176.300 -0.005 0.000 1.525 499 M CA 1.090 56.349 55.300 -0.070 0.000 0.914 499 M CB -1.760 30.805 32.600 -0.058 0.000 2.042 499 M HN 2.436 nan 8.290 nan 0.000 0.483 500 G N 2.658 111.476 108.800 0.030 0.000 2.203 500 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.263 500 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.263 500 G C 0.615 175.582 174.900 0.112 0.000 1.012 500 G CA 1.332 46.485 45.100 0.087 0.000 0.749 500 G HN 2.342 nan 8.290 nan 0.000 0.512 501 T N -2.965 111.652 114.554 0.106 0.000 3.400 501 T HA 0.486 4.836 4.350 -0.001 0.000 0.254 501 T C 1.088 175.934 174.700 0.243 0.000 1.153 501 T CA 1.531 63.748 62.100 0.195 0.000 1.012 501 T CB -0.155 68.804 68.868 0.152 0.000 0.994 501 T HN 1.542 nan 8.240 nan 0.000 0.555 502 Q N 1.578 121.463 119.800 0.141 0.000 2.340 502 Q HA 0.589 4.928 4.340 -0.001 0.000 0.249 502 Q C -0.239 175.880 176.000 0.197 0.000 0.957 502 Q CA -0.857 54.956 55.803 0.016 0.000 0.882 502 Q CB 0.457 29.180 28.738 -0.025 0.000 1.235 502 Q HN 0.825 nan 8.270 nan 0.000 0.439 503 W N -2.579 118.618 121.300 -0.170 0.000 3.275 503 W HA 0.658 5.318 4.660 -0.001 0.000 0.306 503 W C -0.389 176.198 176.519 0.114 0.000 1.259 503 W CA -0.977 56.360 57.345 -0.013 0.000 1.194 503 W CB 0.410 29.842 29.460 -0.046 0.000 1.375 503 W HN 1.032 nan 8.180 nan 0.000 0.564 504 R N 1.294 122.064 120.500 0.450 0.000 2.357 504 R HA 0.511 4.850 4.340 -0.001 0.000 0.330 504 R C 0.975 177.411 176.300 0.227 0.000 1.102 504 R CA 0.888 57.217 56.100 0.381 0.000 0.974 504 R CB -0.965 29.488 30.300 0.256 0.000 1.002 504 R HN 2.080 nan 8.270 nan 0.000 0.463 505 G N 1.519 110.335 108.800 0.027 0.000 2.159 505 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.170 505 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.170 505 G C 0.290 174.808 174.900 -0.638 0.000 1.007 505 G CA -0.089 44.922 45.100 -0.147 0.000 0.672 505 G HN 0.722 nan 8.290 nan 0.000 0.507 506 M N 0.413 119.270 119.600 -1.238 0.000 2.243 506 M HA 0.322 4.801 4.480 -0.001 0.000 0.365 506 M C 1.794 177.797 176.300 -0.495 0.000 1.327 506 M CA 2.402 56.899 55.300 -1.339 0.000 0.918 506 M CB 0.218 32.189 32.600 -1.048 0.000 1.894 506 M HN 1.395 nan 8.290 nan 0.000 0.473 507 G N 0.499 109.140 108.800 -0.266 0.000 2.284 507 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.261 507 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.261 507 G C 0.942 175.849 174.900 0.012 0.000 0.997 507 G CA 0.778 45.847 45.100 -0.052 0.000 0.621 507 G HN 0.976 nan 8.290 nan 0.000 0.534 508 L N 1.082 122.293 121.223 -0.021 0.000 2.012 508 L HA 0.123 4.463 4.340 -0.001 0.000 0.210 508 L C 3.271 180.158 176.870 0.028 0.000 1.073 508 L CA 3.576 58.429 54.840 0.021 0.000 0.748 508 L CB -1.947 40.121 42.059 0.015 0.000 0.891 508 L HN 1.509 nan 8.230 nan 0.000 0.431 509 S N 0.085 115.806 115.700 0.036 0.000 2.412 509 S HA -0.344 4.126 4.470 -0.001 0.000 0.246 509 S C 1.946 176.525 174.600 -0.034 0.000 1.073 509 S CA 2.043 60.269 58.200 0.042 0.000 1.186 509 S CB -1.117 62.144 63.200 0.101 0.000 1.084 509 S HN 0.667 nan 8.310 nan 0.000 0.434 510 L N -0.231 120.892 121.223 -0.167 0.000 2.599 510 L HA 0.244 4.583 4.340 -0.001 0.000 0.230 510 L C 2.257 179.003 176.870 -0.207 0.000 1.141 510 L CA 0.236 54.838 54.840 -0.396 0.000 0.877 510 L CB -0.364 41.070 42.059 -1.042 0.000 1.009 510 L HN 0.306 nan 8.230 nan 0.000 0.447 511 M N -0.273 119.347 119.600 0.034 0.000 2.460 511 M HA -0.108 4.372 4.480 -0.001 0.000 0.263 511 M C 2.081 178.444 176.300 0.105 0.000 1.071 511 M CA 1.490 56.904 55.300 0.189 0.000 1.096 511 M CB -0.338 32.342 32.600 0.133 0.000 1.408 511 M HN 0.032 nan 8.290 nan 0.000 0.463 512 R N -0.726 119.803 120.500 0.049 0.000 2.152 512 R HA 0.019 4.359 4.340 -0.001 0.000 0.232 512 R C 0.109 176.437 176.300 0.046 0.000 1.117 512 R CA 0.456 56.587 56.100 0.051 0.000 0.981 512 R CB -0.472 29.863 30.300 0.058 0.000 0.870 512 R HN 0.289 nan 8.270 nan 0.000 0.451 513 L N 2.269 123.494 121.223 0.004 0.000 2.385 513 L HA -0.036 4.304 4.340 -0.001 0.000 0.281 513 L C 0.737 177.623 176.870 0.027 0.000 1.106 513 L CA -0.378 54.440 54.840 -0.036 0.000 0.856 513 L CB 0.823 42.786 42.059 -0.159 0.000 1.186 513 L HN 0.151 nan 8.230 nan 0.000 0.453 514 D N 2.453 122.863 120.400 0.016 0.000 2.133 514 D HA -0.258 4.381 4.640 -0.001 0.000 0.192 514 D C 1.934 178.242 176.300 0.014 0.000 1.001 514 D CA 1.536 55.548 54.000 0.021 0.000 0.844 514 D CB 0.083 40.894 40.800 0.020 0.000 0.944 514 D HN 0.493 nan 8.370 nan 0.000 0.447 515 R N -0.624 119.876 120.500 0.001 0.000 2.105 515 R HA -0.149 4.190 4.340 -0.001 0.000 0.239 515 R C 2.301 178.611 176.300 0.017 0.000 1.135 515 R CA 0.858 56.958 56.100 0.000 0.000 0.967 515 R CB -0.326 29.968 30.300 -0.011 0.000 0.861 515 R HN 0.121 nan 8.270 nan 0.000 0.442 516 F N 1.245 121.126 119.950 -0.114 0.000 2.060 516 F HA -0.152 4.374 4.527 -0.001 0.000 0.295 516 F C 2.585 178.333 175.800 -0.087 0.000 1.120 516 F CA 1.763 59.691 58.000 -0.121 0.000 1.205 516 F CB -0.408 38.488 39.000 -0.174 0.000 0.986 516 F HN -0.119 nan 8.300 nan 0.000 0.470 517 R N 0.511 121.034 120.500 0.038 0.000 2.113 517 R HA -0.233 4.107 4.340 -0.001 0.000 0.244 517 R C 1.834 178.062 176.300 -0.120 0.000 1.142 517 R CA 2.422 58.492 56.100 -0.050 0.000 0.953 517 R CB -0.933 29.380 30.300 0.020 0.000 0.860 517 R HN 0.274 nan 8.270 nan 0.000 0.438 518 D N -0.111 120.240 120.400 -0.082 0.000 2.123 518 D HA -0.149 4.491 4.640 -0.001 0.000 0.196 518 D C 1.885 178.112 176.300 -0.121 0.000 0.992 518 D CA 1.627 55.580 54.000 -0.079 0.000 0.833 518 D CB -0.368 40.406 40.800 -0.044 0.000 0.954 518 D HN 0.268 nan 8.370 nan 0.000 0.455 519 S N -0.194 115.400 115.700 -0.177 0.000 2.356 519 S HA -0.101 4.369 4.470 -0.001 0.000 0.223 519 S C 2.128 176.568 174.600 -0.266 0.000 1.032 519 S CA 0.563 58.636 58.200 -0.213 0.000 1.005 519 S CB -0.274 62.774 63.200 -0.252 0.000 0.867 519 S HN 0.193 nan 8.310 nan 0.000 0.449 520 I N 1.013 121.363 120.570 -0.365 0.000 2.226 520 I HA -0.157 4.013 4.170 -0.001 0.000 0.245 520 I C 2.203 178.210 176.117 -0.183 0.000 1.100 520 I CA 1.048 62.160 61.300 -0.314 0.000 1.374 520 I CB -0.207 37.580 38.000 -0.355 0.000 1.057 520 I HN 0.351 nan 8.210 nan 0.000 0.413 521 L N -0.014 121.120 121.223 -0.147 0.000 2.017 521 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 521 L C 2.718 179.535 176.870 -0.088 0.000 1.073 521 L CA 1.325 56.107 54.840 -0.096 0.000 0.745 521 L CB -0.641 41.374 42.059 -0.073 0.000 0.894 521 L HN 0.214 nan 8.230 nan 0.000 0.432 522 R N -0.199 120.243 120.500 -0.096 0.000 2.127 522 R HA -0.160 4.180 4.340 -0.001 0.000 0.238 522 R C 2.314 178.559 176.300 -0.091 0.000 1.134 522 R CA 1.735 57.786 56.100 -0.082 0.000 0.975 522 R CB -0.029 30.224 30.300 -0.079 0.000 0.865 522 R HN 0.263 nan 8.270 nan 0.000 0.447 523 S N 0.667 116.295 115.700 -0.120 0.000 2.387 523 S HA -0.079 4.391 4.470 -0.001 0.000 0.226 523 S C 1.160 175.711 174.600 -0.081 0.000 1.026 523 S CA 1.031 59.161 58.200 -0.116 0.000 0.972 523 S CB -0.145 62.965 63.200 -0.151 0.000 0.814 523 S HN 0.394 nan 8.310 nan 0.000 0.477 524 D N 1.747 122.100 120.400 -0.078 0.000 2.133 524 D HA -0.123 4.516 4.640 -0.001 0.000 0.195 524 D C 2.348 178.620 176.300 -0.047 0.000 0.997 524 D CA 1.645 55.611 54.000 -0.056 0.000 0.840 524 D CB -0.488 40.278 40.800 -0.056 0.000 0.947 524 D HN 0.633 nan 8.370 nan 0.000 0.452 525 E N 1.114 121.284 120.200 -0.049 0.000 2.097 525 E HA -0.162 4.188 4.350 -0.001 0.000 0.196 525 E C 2.136 178.716 176.600 -0.032 0.000 1.000 525 E CA 1.869 58.245 56.400 -0.041 0.000 0.804 525 E CB -0.947 28.730 29.700 -0.039 0.000 0.740 525 E HN 0.370 nan 8.360 nan 0.000 0.454 526 A N 0.040 122.844 122.820 -0.026 0.000 2.019 526 A HA 0.123 4.443 4.320 -0.001 0.000 0.219 526 A C 2.251 179.852 177.584 0.029 0.000 1.164 526 A CA 1.713 53.751 52.037 0.002 0.000 0.644 526 A CB 0.027 19.026 19.000 -0.002 0.000 0.805 526 A HN 0.731 nan 8.150 nan 0.000 0.449 527 V N -1.108 118.807 119.914 0.002 0.000 3.271 527 V HA 0.194 4.314 4.120 -0.001 0.000 0.327 527 V C 2.270 178.359 176.094 -0.008 0.000 1.389 527 V CA 0.707 63.026 62.300 0.030 0.000 1.156 527 V CB -0.673 31.133 31.823 -0.028 0.000 1.103 527 V HN 0.599 nan 8.190 nan 0.000 0.453 528 K N 1.727 122.096 120.400 -0.051 0.000 2.009 528 K HA -0.038 4.282 4.320 -0.001 0.000 0.210 528 K C -0.408 176.107 176.600 -0.141 0.000 1.049 528 K CA 1.747 57.986 56.287 -0.079 0.000 0.929 528 K CB -2.161 30.293 32.500 -0.076 0.000 0.714 528 K HN 0.647 nan 8.250 nan 0.000 0.440 529 P HA 0.204 nan 4.420 nan 0.000 0.273 529 P C -0.073 176.882 177.300 -0.576 0.000 1.250 529 P CA -0.072 62.720 63.100 -0.514 0.000 0.793 529 P CB 0.118 31.341 31.700 -0.796 0.000 1.011 530 F N -3.143 116.701 119.950 -0.177 0.000 2.871 530 F HA -0.179 4.348 4.527 -0.001 0.000 0.326 530 F C 1.277 177.004 175.800 -0.121 0.000 0.675 530 F CA 0.891 58.763 58.000 -0.213 0.000 1.188 530 F CB -3.037 35.612 39.000 -0.585 0.000 1.567 530 F HN 0.622 nan 8.300 nan 0.000 0.325 531 G N 1.422 110.216 108.800 -0.009 0.000 2.306 531 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.274 531 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.274 531 G C -0.390 174.535 174.900 0.043 0.000 0.890 531 G CA 0.568 45.671 45.100 0.006 0.000 1.298 531 G HN 0.594 nan 8.290 nan 0.000 0.445 532 L N -0.028 121.216 121.223 0.034 0.000 2.436 532 L HA 0.747 5.087 4.340 -0.001 0.000 0.268 532 L C 0.345 177.220 176.870 0.008 0.000 0.974 532 L CA -0.669 54.198 54.840 0.046 0.000 0.826 532 L CB 2.061 44.170 42.059 0.084 0.000 1.291 532 L HN 0.368 nan 8.230 nan 0.000 0.406 533 K N 2.715 123.110 120.400 -0.007 0.000 2.404 533 K HA 0.448 4.768 4.320 -0.001 0.000 0.257 533 K C 0.564 177.146 176.600 -0.030 0.000 1.026 533 K CA -0.445 55.827 56.287 -0.025 0.000 0.951 533 K CB 0.835 33.316 32.500 -0.032 0.000 1.203 533 K HN 0.466 nan 8.250 nan 0.000 0.446 534 V N 1.110 121.009 119.914 -0.025 0.000 2.317 534 V HA -0.344 3.775 4.120 -0.001 0.000 0.251 534 V C 2.799 178.876 176.094 -0.029 0.000 1.065 534 V CA 2.939 65.227 62.300 -0.020 0.000 1.049 534 V CB -0.730 31.069 31.823 -0.040 0.000 0.651 534 V HN 0.943 nan 8.190 nan 0.000 0.450 535 S N 0.609 116.283 115.700 -0.043 0.000 2.353 535 S HA -0.322 4.148 4.470 -0.001 0.000 0.222 535 S C 2.260 176.840 174.600 -0.033 0.000 1.035 535 S CA 1.961 60.138 58.200 -0.038 0.000 1.025 535 S CB -1.056 62.119 63.200 -0.043 0.000 0.902 535 S HN 0.711 nan 8.310 nan 0.000 0.440 536 Q N 1.490 121.265 119.800 -0.043 0.000 2.152 536 Q HA 0.044 4.384 4.340 -0.001 0.000 0.206 536 Q C 2.276 178.226 176.000 -0.084 0.000 0.985 536 Q CA 1.840 57.610 55.803 -0.056 0.000 0.863 536 Q CB -1.330 27.374 28.738 -0.057 0.000 0.904 536 Q HN 0.715 nan 8.270 nan 0.000 0.422 537 L N -0.475 120.696 121.223 -0.086 0.000 2.017 537 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 537 L C 2.749 179.618 176.870 -0.002 0.000 1.073 537 L CA 1.489 56.259 54.840 -0.117 0.000 0.745 537 L CB -0.303 41.732 42.059 -0.041 0.000 0.894 537 L HN 0.428 nan 8.230 nan 0.000 0.432 538 L N -0.689 120.570 121.223 0.061 0.000 2.044 538 L HA -0.195 4.144 4.340 -0.001 0.000 0.205 538 L C 2.858 179.743 176.870 0.025 0.000 1.075 538 L CA 1.121 56.015 54.840 0.090 0.000 0.747 538 L CB -0.891 41.181 42.059 0.023 0.000 0.903 538 L HN 0.292 nan 8.230 nan 0.000 0.435 539 L N -0.329 120.889 121.223 -0.009 0.000 2.362 539 L HA -0.002 4.338 4.340 -0.001 0.000 0.219 539 L C 1.871 178.717 176.870 -0.039 0.000 1.134 539 L CA 1.310 56.140 54.840 -0.018 0.000 0.807 539 L CB -1.651 40.397 42.059 -0.018 0.000 0.927 539 L HN 0.470 nan 8.230 nan 0.000 0.447 540 S N -0.139 115.516 115.700 -0.076 0.000 2.580 540 S HA 0.252 4.721 4.470 -0.001 0.000 0.261 540 S C 0.830 175.374 174.600 -0.094 0.000 1.366 540 S CA 0.530 58.659 58.200 -0.118 0.000 0.996 540 S CB 0.339 63.402 63.200 -0.228 0.000 0.902 540 S HN 1.314 nan 8.310 nan 0.000 0.566 541 T N -4.433 110.065 114.554 -0.092 0.000 3.460 541 T HA 0.441 4.790 4.350 -0.001 0.000 0.304 541 T C -0.245 174.417 174.700 -0.063 0.000 0.991 541 T CA 0.111 62.178 62.100 -0.055 0.000 0.975 541 T CB -1.069 67.784 68.868 -0.025 0.000 1.196 541 T HN 0.941 nan 8.240 nan 0.000 0.490 542 D N 0.359 120.691 120.400 -0.113 0.000 2.249 542 D HA 0.600 5.240 4.640 -0.001 0.000 0.246 542 D C 1.103 177.344 176.300 -0.097 0.000 1.114 542 D CA -0.054 53.888 54.000 -0.097 0.000 0.854 542 D CB 0.455 41.188 40.800 -0.112 0.000 1.132 542 D HN 0.449 nan 8.370 nan 0.000 0.461 543 E N -0.217 119.962 120.200 -0.036 0.000 2.265 543 E HA -0.085 4.265 4.350 -0.001 0.000 0.196 543 E C 2.045 178.649 176.600 0.007 0.000 0.996 543 E CA 1.651 58.054 56.400 0.004 0.000 0.832 543 E CB -0.555 29.160 29.700 0.025 0.000 0.756 543 E HN 0.791 nan 8.360 nan 0.000 0.491 544 S N -1.553 114.134 115.700 -0.021 0.000 2.575 544 S HA 0.013 4.482 4.470 -0.001 0.000 0.215 544 S C 2.028 176.609 174.600 -0.033 0.000 0.966 544 S CA 0.970 59.168 58.200 -0.002 0.000 0.911 544 S CB 0.063 63.265 63.200 0.002 0.000 0.780 544 S HN 0.435 nan 8.310 nan 0.000 0.514 545 T N 1.344 115.796 114.554 -0.169 0.000 2.699 545 T HA -0.049 4.301 4.350 -0.001 0.000 0.268 545 T C 0.641 175.190 174.700 -0.251 0.000 1.036 545 T CA 1.397 63.294 62.100 -0.338 0.000 1.147 545 T CB -0.547 67.883 68.868 -0.731 0.000 0.862 545 T HN 0.609 nan 8.240 nan 0.000 0.446 546 F N 0.581 120.589 119.950 0.098 0.000 2.660 546 F HA 0.270 4.797 4.527 -0.001 0.000 0.302 546 F C 1.591 177.459 175.800 0.112 0.000 1.103 546 F CA -0.648 57.422 58.000 0.117 0.000 1.340 546 F CB 0.232 39.275 39.000 0.073 0.000 1.048 546 F HN 0.083 nan 8.300 nan 0.000 0.551 547 D N -0.216 120.303 120.400 0.198 0.000 2.269 547 D HA -0.127 4.512 4.640 -0.001 0.000 0.208 547 D C 0.817 177.170 176.300 0.089 0.000 0.963 547 D CA 0.844 54.924 54.000 0.133 0.000 0.864 547 D CB -0.207 40.642 40.800 0.082 0.000 0.936 547 D HN 0.199 nan 8.370 nan 0.000 0.505 548 D N 0.751 121.196 120.400 0.076 0.000 2.390 548 D HA -0.027 4.612 4.640 -0.001 0.000 0.249 548 D C 1.362 177.639 176.300 -0.038 0.000 1.144 548 D CA -0.174 53.785 54.000 -0.067 0.000 0.880 548 D CB 1.104 41.700 40.800 -0.341 0.000 1.182 548 D HN 0.002 nan 8.370 nan 0.000 0.451 549 I N 3.687 124.173 120.570 -0.140 0.000 2.315 549 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 549 I C 1.901 177.828 176.117 -0.317 0.000 1.117 549 I CA 0.696 61.842 61.300 -0.257 0.000 1.404 549 I CB 0.364 38.121 38.000 -0.405 0.000 1.071 549 I HN 0.330 nan 8.210 nan 0.000 0.419 550 V N 0.307 120.058 119.914 -0.271 0.000 2.358 550 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 550 V C 2.199 178.347 176.094 0.090 0.000 1.047 550 V CA 1.919 64.112 62.300 -0.178 0.000 1.035 550 V CB -1.269 30.398 31.823 -0.260 0.000 0.658 550 V HN 0.470 nan 8.190 nan 0.000 0.452 551 H N 0.381 119.491 119.070 0.065 0.000 2.265 551 H HA -0.193 4.362 4.556 -0.001 0.000 0.293 551 H C 2.642 178.116 175.328 0.244 0.000 1.089 551 H CA 1.689 57.837 56.048 0.167 0.000 1.244 551 H CB -0.092 29.777 29.762 0.177 0.000 1.355 551 H HN 0.374 nan 8.280 nan 0.000 0.485 552 S N 0.512 116.449 115.700 0.395 0.000 2.351 552 S HA -0.173 4.297 4.470 -0.001 0.000 0.220 552 S C 1.874 176.657 174.600 0.306 0.000 1.035 552 S CA 1.249 59.622 58.200 0.288 0.000 1.031 552 S CB -0.456 62.919 63.200 0.291 0.000 0.928 552 S HN 0.197 nan 8.310 nan 0.000 0.433 553 F N 1.556 121.539 119.950 0.055 0.000 2.063 553 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 553 F C 2.543 178.355 175.800 0.020 0.000 1.109 553 F CA 0.435 58.450 58.000 0.025 0.000 1.212 553 F CB -1.397 37.613 39.000 0.018 0.000 0.973 553 F HN -0.004 nan 8.300 nan 0.000 0.480 554 V N -0.800 119.265 119.914 0.251 0.000 2.295 554 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 554 V C 2.392 178.524 176.094 0.064 0.000 1.049 554 V CA 2.194 64.576 62.300 0.136 0.000 1.024 554 V CB -0.842 31.069 31.823 0.147 0.000 0.648 554 V HN 0.317 nan 8.190 nan 0.000 0.447 555 S N 0.013 115.756 115.700 0.072 0.000 2.368 555 S HA -0.192 4.277 4.470 -0.001 0.000 0.225 555 S C 1.857 176.415 174.600 -0.070 0.000 1.030 555 S CA 1.765 59.955 58.200 -0.017 0.000 0.999 555 S CB -0.496 62.673 63.200 -0.051 0.000 0.844 555 S HN 0.463 nan 8.310 nan 0.000 0.459 556 L N 2.266 123.455 121.223 -0.056 0.000 1.971 556 L HA -0.151 4.189 4.340 -0.001 0.000 0.215 556 L C 2.152 178.997 176.870 -0.042 0.000 1.072 556 L CA 2.206 57.011 54.840 -0.059 0.000 0.758 556 L CB -1.803 40.222 42.059 -0.056 0.000 0.889 556 L HN 0.225 nan 8.230 nan 0.000 0.433 557 T N 0.434 114.964 114.554 -0.039 0.000 2.684 557 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 557 T C 1.957 176.618 174.700 -0.064 0.000 1.036 557 T CA 1.623 63.697 62.100 -0.043 0.000 1.148 557 T CB -0.789 68.058 68.868 -0.035 0.000 0.863 557 T HN 0.584 nan 8.240 nan 0.000 0.436 558 A N 1.269 124.045 122.820 -0.074 0.000 1.892 558 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 558 A C 2.321 179.831 177.584 -0.122 0.000 1.188 558 A CA 1.554 53.517 52.037 -0.122 0.000 0.631 558 A CB -0.886 18.043 19.000 -0.118 0.000 0.822 558 A HN 0.538 nan 8.150 nan 0.000 0.447 559 I N -0.761 119.778 120.570 -0.052 0.000 2.252 559 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 559 I C 2.810 178.991 176.117 0.106 0.000 1.102 559 I CA 1.464 62.803 61.300 0.065 0.000 1.385 559 I CB -0.484 37.570 38.000 0.090 0.000 1.064 559 I HN 0.453 nan 8.210 nan 0.000 0.414 560 Q N 0.647 120.477 119.800 0.050 0.000 2.077 560 Q HA -0.229 4.111 4.340 -0.001 0.000 0.206 560 Q C 2.357 178.413 176.000 0.094 0.000 0.989 560 Q CA 1.729 57.573 55.803 0.069 0.000 0.853 560 Q CB -0.203 28.564 28.738 0.047 0.000 0.907 560 Q HN 0.536 nan 8.270 nan 0.000 0.418 561 I N 0.251 120.836 120.570 0.026 0.000 2.226 561 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 561 I C 2.347 178.509 176.117 0.076 0.000 1.100 561 I CA 1.207 62.517 61.300 0.018 0.000 1.374 561 I CB -0.643 37.168 38.000 -0.315 0.000 1.057 561 I HN 0.297 nan 8.210 nan 0.000 0.413 562 G N 1.015 109.802 108.800 -0.021 0.000 2.459 562 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 562 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 562 G C 1.691 176.757 174.900 0.276 0.000 1.183 562 G CA 0.588 45.681 45.100 -0.012 0.000 0.776 562 G HN 0.263 nan 8.290 nan 0.000 0.552 563 L N 0.066 121.466 121.223 0.295 0.000 2.012 563 L HA -0.102 4.238 4.340 -0.001 0.000 0.210 563 L C 2.904 179.852 176.870 0.130 0.000 1.073 563 L CA 0.914 55.856 54.840 0.170 0.000 0.748 563 L CB -0.421 41.719 42.059 0.134 0.000 0.891 563 L HN 0.207 nan 8.230 nan 0.000 0.431 564 I N -0.332 120.323 120.570 0.142 0.000 2.208 564 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 564 I C 2.182 178.386 176.117 0.145 0.000 1.097 564 I CA 1.248 62.636 61.300 0.146 0.000 1.363 564 I CB -0.390 37.742 38.000 0.221 0.000 1.051 564 I HN 0.284 nan 8.210 nan 0.000 0.413 565 D N 0.504 121.005 120.400 0.168 0.000 2.117 565 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 565 D C 2.157 178.510 176.300 0.088 0.000 0.987 565 D CA 1.177 55.252 54.000 0.125 0.000 0.829 565 D CB -0.167 40.700 40.800 0.112 0.000 0.961 565 D HN 0.107 nan 8.370 nan 0.000 0.460 566 L N 0.444 121.722 121.223 0.093 0.000 2.012 566 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 566 L C 2.420 179.353 176.870 0.106 0.000 1.073 566 L CA 1.132 56.010 54.840 0.064 0.000 0.748 566 L CB -1.099 40.951 42.059 -0.016 0.000 0.891 566 L HN 0.069 nan 8.230 nan 0.000 0.431 567 L N -0.828 120.472 121.223 0.129 0.000 2.017 567 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 567 L C 2.617 179.551 176.870 0.106 0.000 1.073 567 L CA 1.921 56.828 54.840 0.112 0.000 0.745 567 L CB -1.186 40.908 42.059 0.058 0.000 0.894 567 L HN 0.338 nan 8.230 nan 0.000 0.432 568 S N -1.348 114.412 115.700 0.099 0.000 2.423 568 S HA -0.215 4.254 4.470 -0.001 0.000 0.231 568 S C 2.187 176.809 174.600 0.038 0.000 1.014 568 S CA 0.950 59.187 58.200 0.062 0.000 0.965 568 S CB -1.471 61.745 63.200 0.026 0.000 0.785 568 S HN 0.682 nan 8.310 nan 0.000 0.495 569 C N 1.277 120.600 119.300 0.038 0.000 2.432 569 C HA 0.214 4.674 4.460 -0.001 0.000 0.282 569 C C 2.152 177.154 174.990 0.021 0.000 1.388 569 C CA -0.011 59.020 59.018 0.023 0.000 1.777 569 C CB -1.429 26.319 27.740 0.013 0.000 1.882 569 C HN 0.521 nan 8.230 nan 0.000 0.520 570 M N 1.038 120.657 119.600 0.031 0.000 2.568 570 M HA 0.223 4.703 4.480 -0.001 0.000 0.226 570 M C 1.524 177.840 176.300 0.027 0.000 1.148 570 M CA 0.946 56.263 55.300 0.028 0.000 1.007 570 M CB -0.164 32.454 32.600 0.030 0.000 1.651 570 M HN 0.658 nan 8.290 nan 0.000 0.488 571 G N 1.637 110.452 108.800 0.025 0.000 2.176 571 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.252 571 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.252 571 G C -0.165 174.747 174.900 0.021 0.000 1.024 571 G CA -0.315 44.794 45.100 0.015 0.000 0.755 571 G HN 0.437 nan 8.290 nan 0.000 0.507 572 L N 1.115 122.369 121.223 0.052 0.000 2.283 572 L HA 0.393 4.733 4.340 -0.001 0.000 0.287 572 L C 0.820 177.718 176.870 0.047 0.000 1.073 572 L CA -0.590 54.300 54.840 0.082 0.000 0.822 572 L CB 0.574 42.729 42.059 0.160 0.000 1.186 572 L HN 0.122 nan 8.230 nan 0.000 0.436 573 R N 5.142 125.612 120.500 -0.049 0.000 2.229 573 R HA 0.384 4.724 4.340 -0.001 0.000 0.332 573 R C -2.371 173.741 176.300 -0.314 0.000 0.989 573 R CA -1.815 54.178 56.100 -0.178 0.000 0.842 573 R CB 1.166 31.375 30.300 -0.152 0.000 1.119 573 R HN 0.333 nan 8.270 nan 0.000 0.456 574 P HA 0.069 nan 4.420 nan 0.000 0.271 574 P C -0.297 176.647 177.300 -0.593 0.000 1.216 574 P CA -0.216 62.383 63.100 -0.835 0.000 0.776 574 P CB 1.125 31.823 31.700 -1.669 0.000 0.881 575 D N 0.707 120.773 120.400 -0.557 0.000 2.289 575 D HA 0.084 4.724 4.640 -0.001 0.000 0.207 575 D C 1.020 176.771 176.300 -0.916 0.000 0.966 575 D CA 1.007 54.681 54.000 -0.544 0.000 0.868 575 D CB 0.455 41.049 40.800 -0.345 0.000 0.943 575 D HN 0.566 nan 8.370 nan 0.000 0.514 576 G N 0.264 108.208 108.800 -1.427 0.000 2.720 576 G HA2 0.581 4.540 3.960 -0.001 0.000 0.295 576 G HA3 0.581 4.540 3.960 -0.001 0.000 0.295 576 G C -1.443 172.904 174.900 -0.922 0.000 1.437 576 G CA -0.594 43.441 45.100 -1.776 0.000 0.886 576 G HN -0.015 nan 8.290 nan 0.000 0.509 577 I N 0.677 120.998 120.570 -0.415 0.000 2.569 577 I HA 0.583 4.752 4.170 -0.001 0.000 0.290 577 I C -0.748 175.478 176.117 0.181 0.000 1.088 577 I CA -1.118 60.124 61.300 -0.095 0.000 1.047 577 I CB 2.456 40.278 38.000 -0.296 0.000 1.237 577 I HN 0.242 nan 8.210 nan 0.000 0.421 578 V N 3.721 123.801 119.914 0.278 0.000 2.888 578 V HA 0.837 4.956 4.120 -0.001 0.000 0.309 578 V C 0.047 176.363 176.094 0.369 0.000 1.114 578 V CA -0.496 62.015 62.300 0.351 0.000 0.940 578 V CB 2.051 34.042 31.823 0.280 0.000 1.021 578 V HN 0.916 nan 8.190 nan 0.000 0.426 579 G N 0.674 109.737 108.800 0.439 0.000 2.569 579 G HA2 0.638 4.598 3.960 -0.001 0.000 0.300 579 G HA3 0.638 4.598 3.960 -0.001 0.000 0.300 579 G C -1.666 173.511 174.900 0.461 0.000 1.269 579 G CA -0.433 44.913 45.100 0.411 0.000 0.959 579 G HN 0.733 nan 8.290 nan 0.000 0.478 580 H N 0.521 119.706 119.070 0.192 0.000 2.727 580 H HA 0.419 4.975 4.556 -0.001 0.000 0.330 580 H C 1.115 176.445 175.328 0.002 0.000 0.986 580 H CA 0.425 56.487 56.048 0.024 0.000 1.251 580 H CB 1.580 31.183 29.762 -0.264 0.000 1.493 580 H HN 1.037 nan 8.280 nan 0.000 0.515 581 S N 3.861 119.458 115.700 -0.172 0.000 4.137 581 S HA -0.381 4.089 4.470 -0.001 0.000 0.541 581 S C 1.549 176.190 174.600 0.068 0.000 1.855 581 S CA 1.408 59.617 58.200 0.015 0.000 4.197 581 S CB -1.085 62.197 63.200 0.136 0.000 0.627 581 S HN 0.508 nan 8.310 nan 0.000 0.490 582 L N 3.538 124.743 121.223 -0.030 0.000 2.081 582 L HA 0.108 4.447 4.340 -0.001 0.000 0.212 582 L C 2.834 179.699 176.870 -0.007 0.000 1.080 582 L CA 2.886 57.657 54.840 -0.116 0.000 0.754 582 L CB -2.068 39.755 42.059 -0.393 0.000 0.893 582 L HN 0.943 nan 8.230 nan 0.000 0.433 583 G N -0.820 108.002 108.800 0.037 0.000 2.545 583 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.222 583 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.222 583 G C 1.431 176.417 174.900 0.143 0.000 1.126 583 G CA 0.855 46.010 45.100 0.092 0.000 0.754 583 G HN 0.577 nan 8.290 nan 0.000 0.583 584 E N -0.141 120.194 120.200 0.225 0.000 2.331 584 E HA -0.066 4.284 4.350 -0.001 0.000 0.199 584 E C 2.584 179.378 176.600 0.324 0.000 1.008 584 E CA 0.469 57.105 56.400 0.393 0.000 0.843 584 E CB -0.031 29.981 29.700 0.520 0.000 0.761 584 E HN 0.407 nan 8.360 nan 0.000 0.507 585 V N 1.258 121.284 119.914 0.187 0.000 2.229 585 V HA -0.264 3.856 4.120 -0.001 0.000 0.243 585 V C 2.405 178.534 176.094 0.057 0.000 1.042 585 V CA 1.917 64.299 62.300 0.135 0.000 1.000 585 V CB -0.760 31.112 31.823 0.082 0.000 0.637 585 V HN 0.297 nan 8.190 nan 0.000 0.446 586 A N -1.006 121.839 122.820 0.040 0.000 1.948 586 A HA -0.314 4.005 4.320 -0.001 0.000 0.220 586 A C 2.338 179.896 177.584 -0.044 0.000 1.177 586 A CA 2.444 54.511 52.037 0.049 0.000 0.636 586 A CB -1.265 17.770 19.000 0.059 0.000 0.815 586 A HN 0.635 nan 8.150 nan 0.000 0.449 587 C N -1.182 118.007 119.300 -0.185 0.000 2.413 587 C HA -0.045 4.415 4.460 -0.001 0.000 0.276 587 C C 3.025 177.428 174.990 -0.977 0.000 1.236 587 C CA 0.691 59.349 59.018 -0.599 0.000 1.735 587 C CB -1.727 25.556 27.740 -0.760 0.000 2.031 587 C HN 0.726 nan 8.230 nan 0.000 0.474 588 G N -1.093 107.204 108.800 -0.838 0.000 2.476 588 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.218 588 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.218 588 G C 1.407 176.172 174.900 -0.224 0.000 1.164 588 G CA 1.295 46.074 45.100 -0.535 0.000 0.768 588 G HN 0.571 nan 8.290 nan 0.000 0.560 589 Y N 2.114 122.287 120.300 -0.212 0.000 2.128 589 Y HA -0.031 4.519 4.550 -0.001 0.000 0.284 589 Y C 2.922 178.731 175.900 -0.153 0.000 1.154 589 Y CA 1.326 59.347 58.100 -0.132 0.000 1.149 589 Y CB -0.651 37.763 38.460 -0.078 0.000 0.976 589 Y HN 0.253 nan 8.280 nan 0.000 0.505 590 A N -0.401 122.238 122.820 -0.302 0.000 1.933 590 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 590 A C 1.928 179.279 177.584 -0.389 0.000 1.175 590 A CA 1.974 53.805 52.037 -0.342 0.000 0.628 590 A CB -0.945 17.957 19.000 -0.164 0.000 0.814 590 A HN 0.526 nan 8.150 nan 0.000 0.444 591 D N -1.167 118.977 120.400 -0.427 0.000 2.348 591 D HA 0.160 4.799 4.640 -0.001 0.000 0.216 591 D C 1.225 177.394 176.300 -0.220 0.000 0.970 591 D CA 1.182 54.986 54.000 -0.327 0.000 0.889 591 D CB -0.296 40.327 40.800 -0.295 0.000 0.912 591 D HN 0.595 nan 8.370 nan 0.000 0.524 592 G N -0.581 108.078 108.800 -0.235 0.000 2.246 592 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.273 592 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.273 592 G C 1.135 175.994 174.900 -0.068 0.000 1.055 592 G CA 0.386 45.393 45.100 -0.156 0.000 0.851 592 G HN 0.416 nan 8.290 nan 0.000 0.500 593 C N -0.930 118.345 119.300 -0.042 0.000 2.543 593 C HA 0.481 4.941 4.460 -0.001 0.000 0.289 593 C C 1.563 176.585 174.990 0.052 0.000 1.368 593 C CA 0.509 59.544 59.018 0.028 0.000 1.778 593 C CB -0.561 27.246 27.740 0.111 0.000 2.155 593 C HN 0.550 nan 8.230 nan 0.000 0.529 594 L N 1.478 122.745 121.223 0.073 0.000 2.360 594 L HA 0.404 4.744 4.340 -0.001 0.000 0.271 594 L C 0.519 177.491 176.870 0.170 0.000 1.057 594 L CA 0.018 54.925 54.840 0.112 0.000 0.803 594 L CB 1.254 43.387 42.059 0.123 0.000 1.207 594 L HN 0.301 nan 8.230 nan 0.000 0.445 595 S N 0.244 116.027 115.700 0.140 0.000 2.669 595 S HA 0.125 4.594 4.470 -0.001 0.000 0.270 595 S C 0.638 175.283 174.600 0.074 0.000 1.225 595 S CA -0.420 57.873 58.200 0.155 0.000 0.991 595 S CB 1.567 64.820 63.200 0.087 0.000 0.987 595 S HN 0.740 nan 8.310 nan 0.000 0.552 596 Q N 0.593 120.380 119.800 -0.021 0.000 2.030 596 Q HA -0.139 4.201 4.340 -0.001 0.000 0.204 596 Q C 2.414 178.334 176.000 -0.133 0.000 0.986 596 Q CA 2.348 57.986 55.803 -0.275 0.000 0.843 596 Q CB -1.067 27.522 28.738 -0.249 0.000 0.904 596 Q HN 0.962 nan 8.270 nan 0.000 0.420 597 E N 1.125 121.299 120.200 -0.044 0.000 2.033 597 E HA -0.299 4.051 4.350 -0.001 0.000 0.199 597 E C 1.625 178.244 176.600 0.031 0.000 1.011 597 E CA 1.706 58.105 56.400 -0.002 0.000 0.815 597 E CB -0.998 28.717 29.700 0.025 0.000 0.755 597 E HN 0.719 nan 8.360 nan 0.000 0.451 598 E N -0.250 119.981 120.200 0.052 0.000 2.033 598 E HA -0.121 4.229 4.350 -0.001 0.000 0.199 598 E C 2.496 179.145 176.600 0.083 0.000 1.011 598 E CA 1.226 57.678 56.400 0.087 0.000 0.815 598 E CB -0.288 29.467 29.700 0.092 0.000 0.755 598 E HN 0.552 nan 8.360 nan 0.000 0.451 599 A N 0.664 123.507 122.820 0.039 0.000 1.933 599 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 599 A C 2.482 180.074 177.584 0.012 0.000 1.175 599 A CA 1.342 53.395 52.037 0.027 0.000 0.628 599 A CB -0.624 18.358 19.000 -0.029 0.000 0.814 599 A HN 0.142 nan 8.150 nan 0.000 0.444 600 V N -0.062 119.836 119.914 -0.028 0.000 2.427 600 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 600 V C 2.505 178.618 176.094 0.032 0.000 1.051 600 V CA 1.872 64.159 62.300 -0.021 0.000 1.048 600 V CB -0.705 31.084 31.823 -0.057 0.000 0.666 600 V HN 0.562 nan 8.190 nan 0.000 0.456 601 L N -0.022 121.241 121.223 0.066 0.000 2.156 601 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 601 L C 2.728 179.725 176.870 0.211 0.000 1.095 601 L CA 1.183 56.082 54.840 0.100 0.000 0.770 601 L CB -0.767 41.413 42.059 0.202 0.000 0.914 601 L HN 0.338 nan 8.230 nan 0.000 0.439 602 A N 0.412 123.362 122.820 0.216 0.000 1.917 602 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 602 A C 2.557 180.263 177.584 0.203 0.000 1.182 602 A CA 1.978 54.156 52.037 0.235 0.000 0.633 602 A CB -0.743 18.367 19.000 0.184 0.000 0.819 602 A HN 0.406 nan 8.150 nan 0.000 0.448 603 A N -1.484 121.422 122.820 0.143 0.000 1.883 603 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 603 A C 2.149 179.845 177.584 0.187 0.000 1.186 603 A CA 1.790 53.920 52.037 0.155 0.000 0.624 603 A CB -0.884 18.175 19.000 0.098 0.000 0.822 603 A HN 0.750 nan 8.150 nan 0.000 0.444 604 Y N -1.039 119.217 120.300 -0.074 0.000 2.070 604 Y HA -0.278 4.272 4.550 -0.001 0.000 0.280 604 Y C 2.227 177.960 175.900 -0.279 0.000 1.148 604 Y CA 1.981 59.897 58.100 -0.306 0.000 1.125 604 Y CB -0.730 37.296 38.460 -0.723 0.000 0.975 604 Y HN 0.455 nan 8.280 nan 0.000 0.492 605 W N 0.404 121.659 121.300 -0.076 0.000 2.355 605 W HA -0.160 4.499 4.660 -0.001 0.000 0.309 605 W C 2.841 179.293 176.519 -0.112 0.000 1.206 605 W CA 1.570 58.822 57.345 -0.155 0.000 1.284 605 W CB -0.540 28.928 29.460 0.014 0.000 1.145 605 W HN -0.082 nan 8.180 nan 0.000 0.502 606 R N 0.574 121.230 120.500 0.261 0.000 2.134 606 R HA -0.213 4.127 4.340 -0.001 0.000 0.248 606 R C 2.269 178.664 176.300 0.158 0.000 1.143 606 R CA 2.158 58.420 56.100 0.270 0.000 0.957 606 R CB -1.085 29.441 30.300 0.375 0.000 0.867 606 R HN 0.327 nan 8.270 nan 0.000 0.441 607 G N -0.359 108.457 108.800 0.027 0.000 2.404 607 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.215 607 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.215 607 G C 1.334 176.016 174.900 -0.364 0.000 1.174 607 G CA 0.667 45.547 45.100 -0.366 0.000 0.780 607 G HN 0.321 nan 8.290 nan 0.000 0.537 608 Q N -0.136 119.388 119.800 -0.460 0.000 2.049 608 Q HA -0.037 4.302 4.340 -0.001 0.000 0.198 608 Q C 2.595 178.516 176.000 -0.132 0.000 0.971 608 Q CA 1.346 56.892 55.803 -0.429 0.000 0.833 608 Q CB -0.921 27.346 28.738 -0.785 0.000 0.896 608 Q HN 0.405 nan 8.270 nan 0.000 0.434 609 C N -0.152 119.147 119.300 -0.002 0.000 2.398 609 C HA -0.173 4.286 4.460 -0.001 0.000 0.276 609 C C 2.505 177.485 174.990 -0.016 0.000 1.222 609 C CA 0.849 59.890 59.018 0.038 0.000 1.746 609 C CB -1.159 26.628 27.740 0.078 0.000 2.039 609 C HN 0.553 nan 8.230 nan 0.000 0.470 610 I N 0.300 120.842 120.570 -0.048 0.000 2.113 610 I HA -0.252 3.918 4.170 -0.001 0.000 0.238 610 I C 2.651 178.712 176.117 -0.095 0.000 1.070 610 I CA 1.703 62.959 61.300 -0.073 0.000 1.332 610 I CB -0.577 37.361 38.000 -0.103 0.000 1.044 610 I HN 0.338 nan 8.210 nan 0.000 0.402 611 K N 0.762 121.080 120.400 -0.136 0.000 2.034 611 K HA -0.276 4.043 4.320 -0.001 0.000 0.214 611 K C 2.019 178.572 176.600 -0.077 0.000 1.051 611 K CA 2.072 58.285 56.287 -0.124 0.000 0.931 611 K CB -0.113 32.289 32.500 -0.164 0.000 0.715 611 K HN 0.333 nan 8.250 nan 0.000 0.446 612 E N -0.456 119.709 120.200 -0.058 0.000 2.110 612 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 612 E C 1.943 178.528 176.600 -0.025 0.000 0.988 612 E CA 0.869 57.254 56.400 -0.025 0.000 0.804 612 E CB -0.114 29.589 29.700 0.005 0.000 0.745 612 E HN 0.409 nan 8.360 nan 0.000 0.458 613 A N 0.783 123.584 122.820 -0.031 0.000 1.917 613 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 613 A C 1.381 178.942 177.584 -0.038 0.000 1.182 613 A CA 2.223 54.240 52.037 -0.033 0.000 0.633 613 A CB -1.620 17.357 19.000 -0.038 0.000 0.819 613 A HN 0.701 nan 8.150 nan 0.000 0.448 614 H N -3.141 115.905 119.070 -0.041 0.000 2.680 614 H HA 0.207 4.762 4.556 -0.001 0.000 0.328 614 H C 0.333 175.634 175.328 -0.044 0.000 1.139 614 H CA 0.735 56.761 56.048 -0.037 0.000 1.124 614 H CB -2.799 26.945 29.762 -0.029 0.000 1.584 614 H HN 2.004 nan 8.280 nan 0.000 0.410 615 L N 1.285 122.479 121.223 -0.049 0.000 2.468 615 L HA 0.884 5.224 4.340 -0.001 0.000 0.254 615 L C 0.003 176.848 176.870 -0.043 0.000 1.171 615 L CA -0.990 53.807 54.840 -0.071 0.000 0.809 615 L CB -0.225 41.795 42.059 -0.065 0.000 1.155 615 L HN 0.845 nan 8.230 nan 0.000 0.473 616 P HA 0.290 nan 4.420 nan 0.000 0.272 616 P C -2.659 174.722 177.300 0.135 0.000 1.248 616 P CA -1.127 61.971 63.100 -0.003 0.000 0.799 616 P CB -0.738 30.915 31.700 -0.079 0.000 0.997 617 P HA 0.211 nan 4.420 nan 0.000 0.281 617 P C 0.055 177.477 177.300 0.203 0.000 1.286 617 P CA 0.236 63.427 63.100 0.150 0.000 0.772 617 P CB 0.633 32.401 31.700 0.115 0.000 0.862 618 G N 2.026 110.893 108.800 0.111 0.000 2.753 618 G HA2 0.789 4.748 3.960 -0.001 0.000 0.285 618 G HA3 0.789 4.748 3.960 -0.001 0.000 0.285 618 G C -1.303 173.535 174.900 -0.103 0.000 1.344 618 G CA -0.693 44.320 45.100 -0.145 0.000 1.050 618 G HN 0.717 nan 8.290 nan 0.000 0.532 619 A N -1.156 121.530 122.820 -0.223 0.000 2.583 619 A HA 0.682 5.002 4.320 -0.001 0.000 0.292 619 A C -0.940 176.535 177.584 -0.183 0.000 1.045 619 A CA -0.581 51.377 52.037 -0.133 0.000 0.672 619 A CB 0.871 19.743 19.000 -0.214 0.000 1.283 619 A HN 0.718 nan 8.150 nan 0.000 0.419 620 M N 0.104 119.662 119.600 -0.069 0.000 2.593 620 M HA 0.810 5.289 4.480 -0.001 0.000 0.290 620 M C -0.383 175.908 176.300 -0.015 0.000 1.244 620 M CA -0.618 54.666 55.300 -0.027 0.000 0.857 620 M CB 2.542 35.200 32.600 0.097 0.000 1.738 620 M HN 1.559 nan 8.290 nan 0.000 0.461 621 A N 1.082 123.900 122.820 -0.004 0.000 2.540 621 A HA 0.847 5.166 4.320 -0.001 0.000 0.297 621 A C -1.273 176.325 177.584 0.023 0.000 1.056 621 A CA -0.702 51.331 52.037 -0.006 0.000 0.700 621 A CB 1.307 20.262 19.000 -0.074 0.000 1.280 621 A HN 0.970 nan 8.150 nan 0.000 0.398 622 A N 1.118 123.957 122.820 0.033 0.000 2.363 622 A HA 0.648 4.968 4.320 -0.001 0.000 0.270 622 A C -0.344 177.251 177.584 0.018 0.000 1.121 622 A CA -0.185 51.903 52.037 0.085 0.000 0.800 622 A CB 0.285 19.385 19.000 0.167 0.000 1.052 622 A HN 1.537 nan 8.150 nan 0.000 0.493 623 V N 1.824 121.795 119.914 0.094 0.000 2.760 623 V HA 0.511 4.630 4.120 -0.001 0.000 0.309 623 V C 0.959 177.158 176.094 0.176 0.000 1.077 623 V CA 0.033 62.364 62.300 0.052 0.000 0.910 623 V CB 2.212 34.034 31.823 -0.002 0.000 1.008 623 V HN 1.156 nan 8.190 nan 0.000 0.424 624 G N 2.996 111.934 108.800 0.231 0.000 3.474 624 G HA2 0.489 4.449 3.960 -0.001 0.000 0.269 624 G HA3 0.489 4.449 3.960 -0.001 0.000 0.269 624 G C -0.036 174.941 174.900 0.128 0.000 1.339 624 G CA 0.811 46.046 45.100 0.225 0.000 1.258 624 G HN 0.941 nan 8.290 nan 0.000 0.560 625 L N 0.010 121.295 121.223 0.105 0.000 2.358 625 L HA 0.907 5.246 4.340 -0.001 0.000 0.268 625 L C 0.994 177.922 176.870 0.096 0.000 1.032 625 L CA -0.514 54.377 54.840 0.084 0.000 0.805 625 L CB 0.884 42.985 42.059 0.071 0.000 1.253 625 L HN 0.441 nan 8.230 nan 0.000 0.452 626 S N -0.500 115.250 115.700 0.084 0.000 2.600 626 S HA 0.102 4.572 4.470 -0.001 0.000 0.265 626 S C 1.061 175.714 174.600 0.088 0.000 1.325 626 S CA 0.375 58.633 58.200 0.097 0.000 1.002 626 S CB 0.214 63.468 63.200 0.090 0.000 0.921 626 S HN 1.041 nan 8.310 nan 0.000 0.554 627 W N 1.496 122.695 121.300 -0.167 0.000 2.338 627 W HA -0.155 4.505 4.660 -0.000 0.000 0.304 627 W C 2.420 178.881 176.519 -0.096 0.000 1.212 627 W CA 2.425 59.633 57.345 -0.228 0.000 1.264 627 W CB -0.907 28.238 29.460 -0.524 0.000 1.142 627 W HN 1.018 nan 8.180 nan 0.000 0.512 628 E N 0.565 120.809 120.200 0.073 0.000 2.047 628 E HA -0.249 4.100 4.350 -0.001 0.000 0.191 628 E C 1.866 178.442 176.600 -0.041 0.000 0.987 628 E CA 2.564 58.967 56.400 0.005 0.000 0.799 628 E CB -1.438 28.298 29.700 0.059 0.000 0.752 628 E HN 0.512 nan 8.360 nan 0.000 0.449 629 E N -0.233 119.965 120.200 -0.004 0.000 2.085 629 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 629 E C 2.330 178.917 176.600 -0.021 0.000 0.994 629 E CA 1.305 57.706 56.400 0.002 0.000 0.801 629 E CB -1.517 28.203 29.700 0.034 0.000 0.743 629 E HN 0.673 nan 8.360 nan 0.000 0.453 630 C N -0.004 119.260 119.300 -0.060 0.000 2.436 630 C HA 0.051 4.510 4.460 -0.001 0.000 0.277 630 C C 3.304 178.178 174.990 -0.193 0.000 1.241 630 C CA 2.744 61.700 59.018 -0.103 0.000 1.721 630 C CB -0.741 26.879 27.740 -0.200 0.000 2.043 630 C HN 0.814 nan 8.230 nan 0.000 0.472 631 K N -0.403 119.819 120.400 -0.296 0.000 2.034 631 K HA -0.267 4.052 4.320 -0.001 0.000 0.214 631 K C 1.840 178.343 176.600 -0.161 0.000 1.051 631 K CA 2.559 58.682 56.287 -0.273 0.000 0.931 631 K CB -1.292 31.046 32.500 -0.270 0.000 0.715 631 K HN 0.645 nan 8.250 nan 0.000 0.446 632 Q N -1.414 118.321 119.800 -0.109 0.000 2.016 632 Q HA -0.045 4.294 4.340 -0.001 0.000 0.200 632 Q C 2.821 178.773 176.000 -0.080 0.000 0.978 632 Q CA 1.977 57.736 55.803 -0.075 0.000 0.833 632 Q CB -0.668 28.046 28.738 -0.040 0.000 0.895 632 Q HN 0.917 nan 8.270 nan 0.000 0.427 633 R N -0.802 119.663 120.500 -0.058 0.000 2.319 633 R HA 0.181 4.520 4.340 -0.001 0.000 0.204 633 R C 0.961 177.121 176.300 -0.232 0.000 0.954 633 R CA 0.561 56.631 56.100 -0.050 0.000 1.066 633 R CB -1.497 28.866 30.300 0.105 0.000 0.991 633 R HN 0.463 nan 8.270 nan 0.000 0.486 634 C N 2.404 121.544 119.300 -0.267 0.000 2.499 634 C HA 0.417 4.876 4.460 -0.001 0.000 0.386 634 C C -1.738 173.020 174.990 -0.386 0.000 1.293 634 C CA -1.552 57.211 59.018 -0.424 0.000 1.884 634 C CB 1.311 28.885 27.740 -0.276 0.000 2.509 634 C HN 0.580 nan 8.230 nan 0.000 0.566 635 P HA 0.240 nan 4.420 nan 0.000 0.272 635 P C -2.711 174.475 177.300 -0.190 0.000 1.240 635 P CA -1.149 61.768 63.100 -0.306 0.000 0.791 635 P CB -0.382 31.125 31.700 -0.322 0.000 0.978 636 P HA 0.155 nan 4.420 nan 0.000 0.271 636 P C 0.995 178.270 177.300 -0.041 0.000 1.216 636 P CA 0.878 63.928 63.100 -0.083 0.000 0.771 636 P CB 0.082 31.741 31.700 -0.069 0.000 0.864 637 G N 1.291 110.083 108.800 -0.013 0.000 2.225 637 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.254 637 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.254 637 G C -0.070 174.951 174.900 0.202 0.000 0.988 637 G CA -0.072 45.101 45.100 0.121 0.000 0.625 637 G HN 0.550 nan 8.290 nan 0.000 0.527 638 V N 1.966 121.898 119.914 0.031 0.000 2.370 638 V HA 0.670 4.789 4.120 -0.001 0.000 0.283 638 V C 0.608 176.667 176.094 -0.057 0.000 1.023 638 V CA -0.191 62.087 62.300 -0.036 0.000 0.857 638 V CB 1.463 33.211 31.823 -0.125 0.000 0.985 638 V HN 1.061 nan 8.190 nan 0.000 0.443 639 V N 3.791 123.684 119.914 -0.034 0.000 2.960 639 V HA 0.767 4.886 4.120 -0.001 0.000 0.315 639 V C -2.844 173.183 176.094 -0.111 0.000 1.087 639 V CA -3.086 59.178 62.300 -0.061 0.000 0.982 639 V CB 2.022 33.864 31.823 0.030 0.000 1.039 639 V HN 0.625 nan 8.190 nan 0.000 0.437 640 P HA 0.462 nan 4.420 nan 0.000 0.271 640 P C 0.124 177.377 177.300 -0.079 0.000 1.220 640 P CA 0.239 63.108 63.100 -0.385 0.000 0.768 640 P CB 1.524 32.493 31.700 -1.219 0.000 0.848 641 A N 2.124 125.052 122.820 0.179 0.000 1.988 641 A HA 0.225 4.544 4.320 -0.001 0.000 0.198 641 A C 0.210 178.003 177.584 0.348 0.000 1.507 641 A CA 0.665 52.873 52.037 0.284 0.000 0.901 641 A CB -0.065 19.061 19.000 0.209 0.000 1.007 641 A HN 0.533 nan 8.150 nan 0.000 0.502 642 C N 0.079 119.604 119.300 0.375 0.000 2.396 642 C HA 0.504 4.964 4.460 -0.001 0.000 0.321 642 C C -0.105 175.121 174.990 0.392 0.000 1.233 642 C CA -0.497 58.670 59.018 0.249 0.000 1.440 642 C CB -0.075 27.759 27.740 0.155 0.000 2.110 642 C HN 0.630 nan 8.230 nan 0.000 0.473 643 H N 3.364 122.410 119.070 -0.040 0.000 2.882 643 H HA 0.149 4.705 4.556 -0.001 0.000 0.258 643 H C 0.811 176.191 175.328 0.087 0.000 1.579 643 H CA -0.260 55.709 56.048 -0.132 0.000 1.340 643 H CB 0.298 29.589 29.762 -0.785 0.000 1.645 643 H HN 0.647 nan 8.280 nan 0.000 0.541 644 N N 1.229 120.159 118.700 0.383 0.000 2.148 644 N HA -0.103 4.636 4.740 -0.001 0.000 0.186 644 N C 0.682 176.381 175.510 0.316 0.000 1.031 644 N CA 1.084 54.335 53.050 0.335 0.000 0.848 644 N CB 0.250 38.863 38.487 0.209 0.000 1.005 644 N HN 0.571 nan 8.380 nan 0.000 0.427 645 S N -1.764 114.114 115.700 0.297 0.000 2.806 645 S HA 0.616 5.086 4.470 -0.001 0.000 0.306 645 S C 0.941 175.719 174.600 0.297 0.000 1.167 645 S CA 0.055 58.381 58.200 0.210 0.000 0.847 645 S CB 1.204 64.489 63.200 0.142 0.000 1.216 645 S HN 0.158 nan 8.310 nan 0.000 0.532 646 K N -0.840 119.683 120.400 0.205 0.000 2.097 646 K HA 0.153 4.472 4.320 -0.001 0.000 0.205 646 K C 1.400 178.113 176.600 0.188 0.000 1.050 646 K CA 2.145 58.569 56.287 0.228 0.000 0.938 646 K CB -1.845 30.729 32.500 0.123 0.000 0.718 646 K HN 1.098 nan 8.250 nan 0.000 0.442 647 D N 0.335 120.823 120.400 0.146 0.000 2.696 647 D HA 0.382 5.021 4.640 -0.001 0.000 0.269 647 D C 0.042 176.424 176.300 0.136 0.000 1.319 647 D CA 0.329 54.403 54.000 0.122 0.000 0.826 647 D CB 0.210 41.060 40.800 0.082 0.000 1.086 647 D HN 0.394 nan 8.370 nan 0.000 0.481 648 T N -0.996 113.665 114.554 0.177 0.000 3.011 648 T HA 0.613 4.962 4.350 -0.001 0.000 0.303 648 T C -0.779 174.067 174.700 0.244 0.000 0.997 648 T CA -0.571 61.646 62.100 0.195 0.000 1.007 648 T CB 1.964 70.934 68.868 0.170 0.000 1.017 648 T HN 0.191 nan 8.240 nan 0.000 0.443 649 V N 2.252 122.306 119.914 0.232 0.000 2.760 649 V HA 0.557 4.677 4.120 -0.001 0.000 0.309 649 V C -0.067 176.159 176.094 0.219 0.000 1.077 649 V CA -0.873 61.594 62.300 0.279 0.000 0.910 649 V CB 2.408 34.396 31.823 0.275 0.000 1.008 649 V HN 1.007 nan 8.190 nan 0.000 0.424 650 T N 5.935 120.633 114.554 0.240 0.000 2.743 650 T HA 0.588 4.938 4.350 -0.001 0.000 0.293 650 T C 0.065 174.855 174.700 0.150 0.000 0.945 650 T CA -0.042 62.164 62.100 0.176 0.000 1.030 650 T CB 0.452 69.428 68.868 0.180 0.000 0.912 650 T HN 0.623 nan 8.240 nan 0.000 0.483 651 I N 0.222 120.844 120.570 0.087 0.000 2.797 651 I HA 0.841 5.011 4.170 -0.001 0.000 0.310 651 I C 0.139 176.262 176.117 0.010 0.000 0.990 651 I CA -0.602 60.721 61.300 0.039 0.000 1.228 651 I CB 1.555 39.586 38.000 0.052 0.000 1.406 651 I HN 0.506 nan 8.210 nan 0.000 0.534 652 S N 1.779 117.455 115.700 -0.041 0.000 2.592 652 S HA 0.809 5.279 4.470 -0.001 0.000 0.275 652 S C -0.628 173.839 174.600 -0.222 0.000 1.169 652 S CA 0.136 58.268 58.200 -0.114 0.000 0.958 652 S CB 1.087 64.258 63.200 -0.048 0.000 1.095 652 S HN 1.400 nan 8.310 nan 0.000 0.471 653 G N 3.414 112.000 108.800 -0.357 0.000 2.427 653 G HA2 0.563 4.523 3.960 -0.001 0.000 0.306 653 G HA3 0.563 4.523 3.960 -0.001 0.000 0.306 653 G C -3.499 171.089 174.900 -0.519 0.000 1.280 653 G CA -0.689 44.152 45.100 -0.433 0.000 0.837 653 G HN 0.518 nan 8.290 nan 0.000 0.482 654 P HA 0.106 nan 4.420 nan 0.000 0.268 654 P C 0.983 178.257 177.300 -0.043 0.000 1.205 654 P CA 0.243 63.347 63.100 0.006 0.000 0.771 654 P CB 1.472 33.318 31.700 0.244 0.000 0.858 655 Q N 3.902 123.724 119.800 0.036 0.000 2.014 655 Q HA -0.279 4.060 4.340 -0.001 0.000 0.207 655 Q C 2.130 178.223 176.000 0.154 0.000 0.993 655 Q CA 2.666 58.541 55.803 0.120 0.000 0.850 655 Q CB -1.584 27.366 28.738 0.355 0.000 0.916 655 Q HN 0.609 nan 8.270 nan 0.000 0.417 656 A N 2.192 125.121 122.820 0.182 0.000 1.859 656 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 656 A C 0.623 178.281 177.584 0.123 0.000 1.209 656 A CA 2.205 54.350 52.037 0.180 0.000 0.639 656 A CB -2.064 17.007 19.000 0.119 0.000 0.835 656 A HN 0.738 nan 8.150 nan 0.000 0.450 657 P HA -0.049 nan 4.420 nan 0.000 0.219 657 P C 1.651 178.947 177.300 -0.005 0.000 1.150 657 P CA 1.305 64.418 63.100 0.021 0.000 0.814 657 P CB -0.255 31.440 31.700 -0.009 0.000 0.787 658 V N -0.133 119.703 119.914 -0.130 0.000 2.233 658 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 658 V C 2.485 178.464 176.094 -0.192 0.000 1.050 658 V CA 2.047 64.197 62.300 -0.250 0.000 1.010 658 V CB -1.501 29.951 31.823 -0.619 0.000 0.637 658 V HN -0.037 nan 8.190 nan 0.000 0.444 659 F N 0.573 120.559 119.950 0.060 0.000 2.293 659 F HA -0.057 4.470 4.527 -0.001 0.000 0.300 659 F C 2.651 178.476 175.800 0.042 0.000 1.086 659 F CA 1.204 59.225 58.000 0.034 0.000 1.375 659 F CB -0.840 38.171 39.000 0.019 0.000 1.045 659 F HN 0.290 nan 8.300 nan 0.000 0.516 660 E N 0.725 121.046 120.200 0.200 0.000 2.051 660 E HA -0.252 4.098 4.350 -0.001 0.000 0.192 660 E C 1.838 178.542 176.600 0.172 0.000 0.991 660 E CA 1.573 58.064 56.400 0.152 0.000 0.799 660 E CB -1.390 28.382 29.700 0.120 0.000 0.748 660 E HN 0.398 nan 8.360 nan 0.000 0.449 661 F N 1.025 120.965 119.950 -0.015 0.000 2.134 661 F HA -0.098 4.428 4.527 -0.001 0.000 0.299 661 F C 2.478 178.258 175.800 -0.033 0.000 1.097 661 F CA 1.328 59.307 58.000 -0.035 0.000 1.264 661 F CB -0.578 38.382 39.000 -0.066 0.000 1.001 661 F HN 0.087 nan 8.300 nan 0.000 0.479 662 V N 0.370 120.241 119.914 -0.070 0.000 2.282 662 V HA -0.353 3.767 4.120 -0.001 0.000 0.249 662 V C 2.429 178.440 176.094 -0.138 0.000 1.057 662 V CA 2.421 64.616 62.300 -0.174 0.000 1.032 662 V CB -0.902 30.902 31.823 -0.032 0.000 0.645 662 V HN 0.344 nan 8.190 nan 0.000 0.447 663 E N -1.392 118.792 120.200 -0.027 0.000 2.047 663 E HA -0.260 4.090 4.350 -0.001 0.000 0.191 663 E C 2.275 178.856 176.600 -0.032 0.000 0.987 663 E CA 1.311 57.701 56.400 -0.016 0.000 0.799 663 E CB -0.823 28.894 29.700 0.028 0.000 0.752 663 E HN 0.770 nan 8.360 nan 0.000 0.449 664 Q N 0.012 119.808 119.800 -0.006 0.000 2.181 664 Q HA -0.205 4.135 4.340 -0.001 0.000 0.205 664 Q C 2.356 178.320 176.000 -0.061 0.000 0.980 664 Q CA 1.619 57.427 55.803 0.008 0.000 0.862 664 Q CB -1.305 27.493 28.738 0.100 0.000 0.905 664 Q HN 0.661 nan 8.270 nan 0.000 0.429 665 L N 0.717 121.823 121.223 -0.195 0.000 1.948 665 L HA 0.004 4.343 4.340 -0.001 0.000 0.212 665 L C 2.859 179.644 176.870 -0.142 0.000 1.074 665 L CA 2.459 57.141 54.840 -0.264 0.000 0.753 665 L CB -1.852 39.906 42.059 -0.500 0.000 0.888 665 L HN 0.402 nan 8.230 nan 0.000 0.432 666 R N 0.230 120.647 120.500 -0.137 0.000 2.143 666 R HA -0.280 4.059 4.340 -0.001 0.000 0.239 666 R C 2.623 178.899 176.300 -0.040 0.000 1.126 666 R CA 2.650 58.704 56.100 -0.078 0.000 0.927 666 R CB -0.934 29.323 30.300 -0.071 0.000 0.860 666 R HN 0.732 nan 8.270 nan 0.000 0.433 667 K N 0.376 120.757 120.400 -0.033 0.000 2.089 667 K HA -0.245 4.074 4.320 -0.001 0.000 0.210 667 K C 2.233 178.829 176.600 -0.007 0.000 1.048 667 K CA 2.540 58.820 56.287 -0.012 0.000 0.926 667 K CB -1.408 31.090 32.500 -0.003 0.000 0.714 667 K HN 0.664 nan 8.250 nan 0.000 0.448 668 E N -0.801 119.390 120.200 -0.014 0.000 2.204 668 E HA 0.249 4.598 4.350 -0.001 0.000 0.194 668 E C 1.714 178.314 176.600 -0.000 0.000 0.989 668 E CA 1.413 57.811 56.400 -0.004 0.000 0.824 668 E CB -0.728 28.968 29.700 -0.006 0.000 0.756 668 E HN 1.842 nan 8.360 nan 0.000 0.477 669 G N -1.230 107.568 108.800 -0.003 0.000 2.455 669 G HA2 0.158 4.117 3.960 -0.001 0.000 0.169 669 G HA3 0.158 4.117 3.960 -0.001 0.000 0.169 669 G C 0.065 174.977 174.900 0.020 0.000 1.074 669 G CA 0.088 45.195 45.100 0.011 0.000 0.796 669 G HN 1.343 nan 8.290 nan 0.000 0.489 670 V N -2.055 117.868 119.914 0.015 0.000 3.216 670 V HA 0.795 4.915 4.120 -0.001 0.000 0.302 670 V C -0.137 175.993 176.094 0.061 0.000 1.286 670 V CA -1.690 60.633 62.300 0.038 0.000 1.048 670 V CB 1.857 33.680 31.823 0.000 0.000 1.081 670 V HN 0.801 nan 8.190 nan 0.000 0.442 671 F N 1.869 121.796 119.950 -0.038 0.000 2.438 671 F HA 0.759 5.285 4.527 -0.001 0.000 0.356 671 F C 0.321 176.088 175.800 -0.054 0.000 1.099 671 F CA 0.241 58.222 58.000 -0.032 0.000 1.185 671 F CB 0.539 39.532 39.000 -0.011 0.000 1.115 671 F HN 0.931 nan 8.300 nan 0.000 0.526 672 A N 4.556 126.857 122.820 -0.864 0.000 2.459 672 A HA 0.843 5.163 4.320 -0.001 0.000 0.296 672 A C -1.228 175.886 177.584 -0.783 0.000 1.039 672 A CA -0.396 51.209 52.037 -0.720 0.000 0.698 672 A CB 1.269 20.025 19.000 -0.407 0.000 1.261 672 A HN 1.032 nan 8.150 nan 0.000 0.405 673 K N 0.992 121.034 120.400 -0.597 0.000 2.616 673 K HA 0.755 5.074 4.320 -0.001 0.000 0.255 673 K C -0.304 176.235 176.600 -0.100 0.000 0.995 673 K CA 0.254 56.359 56.287 -0.303 0.000 0.860 673 K CB 0.264 32.600 32.500 -0.273 0.000 1.264 673 K HN 2.183 nan 8.250 nan 0.000 0.451 674 E N 0.070 120.272 120.200 0.003 0.000 2.436 674 E HA 0.468 4.817 4.350 -0.001 0.000 0.262 674 E C 0.043 176.707 176.600 0.107 0.000 1.063 674 E CA 0.367 56.830 56.400 0.104 0.000 0.944 674 E CB 1.040 30.932 29.700 0.319 0.000 0.950 674 E HN 1.088 nan 8.360 nan 0.000 0.444 675 V N 3.896 123.885 119.914 0.124 0.000 2.313 675 V HA 0.193 4.312 4.120 -0.001 0.000 0.262 675 V C 0.196 176.378 176.094 0.147 0.000 1.011 675 V CA -0.710 61.663 62.300 0.122 0.000 0.858 675 V CB 0.447 32.339 31.823 0.115 0.000 1.104 675 V HN 0.758 nan 8.190 nan 0.000 0.456 676 R N 1.311 121.897 120.500 0.144 0.000 3.958 676 R HA -0.103 4.236 4.340 -0.001 0.000 0.186 676 R C 1.435 177.839 176.300 0.173 0.000 0.520 676 R CA 0.931 57.120 56.100 0.148 0.000 0.917 676 R CB -0.872 29.498 30.300 0.116 0.000 1.014 676 R HN 1.003 nan 8.270 nan 0.000 0.296 677 T N -0.341 114.335 114.554 0.204 0.000 3.043 677 T HA 0.301 4.650 4.350 -0.001 0.000 0.272 677 T C 1.231 176.108 174.700 0.294 0.000 0.990 677 T CA 0.734 63.010 62.100 0.293 0.000 0.897 677 T CB 0.410 69.481 68.868 0.340 0.000 1.111 677 T HN 1.494 nan 8.240 nan 0.000 0.529 678 G N 0.913 109.827 108.800 0.189 0.000 2.225 678 G HA2 0.123 4.083 3.960 -0.001 0.000 0.264 678 G HA3 0.123 4.083 3.960 -0.001 0.000 0.264 678 G C 1.030 175.981 174.900 0.085 0.000 1.060 678 G CA 0.260 45.440 45.100 0.132 0.000 0.833 678 G HN 1.772 nan 8.290 nan 0.000 0.498 679 G N -1.460 107.398 108.800 0.096 0.000 2.356 679 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.296 679 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.296 679 G C 0.263 175.157 174.900 -0.010 0.000 1.022 679 G CA 1.170 46.313 45.100 0.072 0.000 0.961 679 G HN 1.036 nan 8.290 nan 0.000 0.510 680 M N -0.378 119.178 119.600 -0.074 0.000 2.393 680 M HA 0.640 5.119 4.480 -0.001 0.000 0.316 680 M C 0.157 176.207 176.300 -0.416 0.000 1.087 680 M CA -0.867 54.229 55.300 -0.341 0.000 0.937 680 M CB 2.209 34.391 32.600 -0.698 0.000 1.668 680 M HN 0.602 nan 8.290 nan 0.000 0.438 681 A N 3.939 126.406 122.820 -0.589 0.000 2.690 681 A HA 0.647 4.966 4.320 -0.001 0.000 0.342 681 A C -0.717 176.595 177.584 -0.453 0.000 1.410 681 A CA -0.445 51.243 52.037 -0.581 0.000 0.958 681 A CB -0.406 17.948 19.000 -1.076 0.000 1.153 681 A HN 0.667 nan 8.150 nan 0.000 0.497 682 F N 1.089 120.969 119.950 -0.117 0.000 2.406 682 F HA 0.277 4.803 4.527 -0.001 0.000 0.327 682 F C 1.420 177.184 175.800 -0.061 0.000 1.153 682 F CA 0.489 58.413 58.000 -0.128 0.000 1.218 682 F CB 0.339 39.289 39.000 -0.083 0.000 1.215 682 F HN 0.655 nan 8.300 nan 0.000 0.570 683 H N -0.515 118.686 119.070 0.219 0.000 2.692 683 H HA -0.160 4.396 4.556 -0.001 0.000 0.316 683 H C -0.153 175.222 175.328 0.079 0.000 1.176 683 H CA 0.549 56.679 56.048 0.136 0.000 1.142 683 H CB -1.760 28.084 29.762 0.136 0.000 1.475 683 H HN 0.559 nan 8.280 nan 0.000 0.423 684 S N -1.266 114.472 115.700 0.064 0.000 2.671 684 S HA 0.430 4.899 4.470 -0.001 0.000 0.277 684 S C 1.127 175.730 174.600 0.006 0.000 1.165 684 S CA -0.443 57.749 58.200 -0.014 0.000 0.822 684 S CB 1.129 64.166 63.200 -0.271 0.000 1.150 684 S HN 0.186 nan 8.310 nan 0.000 0.479 685 Y N -0.405 119.988 120.300 0.155 0.000 2.241 685 Y HA -0.025 4.524 4.550 -0.000 0.000 0.286 685 Y C 1.804 177.816 175.900 0.186 0.000 1.166 685 Y CA 1.142 59.331 58.100 0.148 0.000 1.203 685 Y CB -1.246 37.288 38.460 0.123 0.000 0.977 685 Y HN 0.566 nan 8.280 nan 0.000 0.529 686 F N 0.359 120.024 119.950 -0.476 0.000 2.111 686 F HA -0.342 4.185 4.527 -0.001 0.000 0.300 686 F C 2.349 178.071 175.800 -0.131 0.000 1.088 686 F CA 1.549 59.383 58.000 -0.277 0.000 1.243 686 F CB -0.266 38.500 39.000 -0.390 0.000 0.996 686 F HN 0.158 nan 8.300 nan 0.000 0.483 687 M N -0.795 118.852 119.600 0.078 0.000 2.394 687 M HA -0.141 4.339 4.480 -0.001 0.000 0.264 687 M C 1.847 178.177 176.300 0.049 0.000 1.073 687 M CA 1.068 56.391 55.300 0.038 0.000 1.111 687 M CB -1.074 31.539 32.600 0.021 0.000 1.401 687 M HN 0.076 nan 8.290 nan 0.000 0.448 688 E N 1.087 121.331 120.200 0.074 0.000 2.171 688 E HA -0.125 4.224 4.350 -0.001 0.000 0.197 688 E C 1.995 178.618 176.600 0.040 0.000 0.997 688 E CA 1.679 58.120 56.400 0.069 0.000 0.810 688 E CB -0.136 29.623 29.700 0.097 0.000 0.738 688 E HN 0.459 nan 8.360 nan 0.000 0.467 689 A N 0.212 123.046 122.820 0.022 0.000 1.978 689 A HA -0.159 4.160 4.320 -0.001 0.000 0.220 689 A C 2.069 179.655 177.584 0.003 0.000 1.170 689 A CA 1.397 53.433 52.037 -0.001 0.000 0.636 689 A CB -0.507 18.474 19.000 -0.031 0.000 0.810 689 A HN 0.345 nan 8.150 nan 0.000 0.448 690 I N -0.956 119.621 120.570 0.012 0.000 3.603 690 I HA -0.024 4.146 4.170 -0.001 0.000 0.297 690 I C 2.639 178.772 176.117 0.027 0.000 1.269 690 I CA 0.567 61.877 61.300 0.017 0.000 1.361 690 I CB -0.416 37.598 38.000 0.023 0.000 1.063 690 I HN 0.336 nan 8.210 nan 0.000 0.448 691 A N 2.791 125.629 122.820 0.030 0.000 1.851 691 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 691 A C 0.110 177.705 177.584 0.020 0.000 1.195 691 A CA 1.732 53.789 52.037 0.033 0.000 0.622 691 A CB -1.975 17.047 19.000 0.036 0.000 0.831 691 A HN 0.248 nan 8.150 nan 0.000 0.444 692 P HA -0.122 nan 4.420 nan 0.000 0.215 692 P C -1.327 175.964 177.300 -0.015 0.000 1.153 692 P CA 2.036 65.135 63.100 -0.001 0.000 0.853 692 P CB -1.160 30.539 31.700 -0.001 0.000 0.788 693 P HA -0.124 nan 4.420 nan 0.000 0.215 693 P C 1.977 179.243 177.300 -0.056 0.000 1.157 693 P CA 0.981 64.060 63.100 -0.034 0.000 0.863 693 P CB -0.454 31.237 31.700 -0.014 0.000 0.787 694 L N -0.779 120.435 121.223 -0.014 0.000 2.012 694 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 694 L C 2.498 179.353 176.870 -0.026 0.000 1.073 694 L CA 1.490 56.331 54.840 0.001 0.000 0.748 694 L CB -1.505 40.592 42.059 0.063 0.000 0.891 694 L HN -0.167 nan 8.230 nan 0.000 0.431 695 L N -0.402 120.815 121.223 -0.009 0.000 2.043 695 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 695 L C 2.753 179.597 176.870 -0.044 0.000 1.075 695 L CA 2.630 57.466 54.840 -0.008 0.000 0.752 695 L CB -1.358 40.703 42.059 0.004 0.000 0.891 695 L HN 0.521 nan 8.230 nan 0.000 0.432 696 Q N -0.698 119.058 119.800 -0.073 0.000 1.975 696 Q HA -0.252 4.088 4.340 -0.001 0.000 0.205 696 Q C 2.066 177.959 176.000 -0.177 0.000 0.990 696 Q CA 1.930 57.670 55.803 -0.104 0.000 0.845 696 Q CB -1.154 27.520 28.738 -0.108 0.000 0.913 696 Q HN 0.636 nan 8.270 nan 0.000 0.420 697 E N 0.688 120.701 120.200 -0.311 0.000 2.048 697 E HA -0.174 4.175 4.350 -0.001 0.000 0.202 697 E C 2.158 178.549 176.600 -0.348 0.000 1.021 697 E CA 1.590 57.641 56.400 -0.583 0.000 0.825 697 E CB -0.462 28.609 29.700 -1.049 0.000 0.756 697 E HN 0.668 nan 8.360 nan 0.000 0.454 698 L N 0.783 121.904 121.223 -0.170 0.000 2.083 698 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 698 L C 2.583 179.457 176.870 0.006 0.000 1.083 698 L CA 1.262 56.094 54.840 -0.012 0.000 0.752 698 L CB -0.606 41.489 42.059 0.060 0.000 0.899 698 L HN 0.026 nan 8.230 nan 0.000 0.433 699 K N 0.468 120.857 120.400 -0.018 0.000 2.113 699 K HA -0.231 4.089 4.320 -0.001 0.000 0.208 699 K C 2.615 179.215 176.600 0.000 0.000 1.047 699 K CA 1.754 58.040 56.287 -0.001 0.000 0.928 699 K CB -0.940 31.552 32.500 -0.013 0.000 0.716 699 K HN 0.634 nan 8.250 nan 0.000 0.446 700 K N 0.423 120.809 120.400 -0.025 0.000 2.025 700 K HA -0.050 4.269 4.320 -0.001 0.000 0.207 700 K C 2.358 178.985 176.600 0.046 0.000 1.049 700 K CA 1.849 58.136 56.287 -0.001 0.000 0.933 700 K CB -1.105 31.376 32.500 -0.031 0.000 0.714 700 K HN 0.226 nan 8.250 nan 0.000 0.438 701 V N 0.848 120.803 119.914 0.068 0.000 2.323 701 V HA 0.030 4.150 4.120 -0.001 0.000 0.244 701 V C 1.531 177.685 176.094 0.100 0.000 1.041 701 V CA 1.063 63.438 62.300 0.125 0.000 1.025 701 V CB -0.258 31.678 31.823 0.189 0.000 0.656 701 V HN 0.523 nan 8.190 nan 0.000 0.451 702 I N 1.313 121.934 120.570 0.085 0.000 2.325 702 I HA 0.341 4.510 4.170 -0.001 0.000 0.285 702 I C 0.667 176.818 176.117 0.056 0.000 1.128 702 I CA -0.181 61.165 61.300 0.076 0.000 1.261 702 I CB -0.052 37.999 38.000 0.085 0.000 1.529 702 I HN 0.209 nan 8.210 nan 0.000 0.557 703 R N 3.316 123.846 120.500 0.049 0.000 2.539 703 R HA 0.574 4.913 4.340 -0.001 0.000 0.275 703 R C 0.917 177.237 176.300 0.035 0.000 1.077 703 R CA 0.288 56.410 56.100 0.037 0.000 1.097 703 R CB -0.371 29.950 30.300 0.034 0.000 1.018 703 R HN 0.761 nan 8.270 nan 0.000 0.483 704 E N 0.512 120.729 120.200 0.028 0.000 2.273 704 E HA -0.098 4.252 4.350 -0.001 0.000 0.177 704 E C -2.014 174.601 176.600 0.025 0.000 1.511 704 E CA 0.748 57.162 56.400 0.023 0.000 0.675 704 E CB -2.465 27.247 29.700 0.020 0.000 1.094 704 E HN 0.778 nan 8.360 nan 0.000 0.348 705 P HA 0.212 nan 4.420 nan 0.000 0.268 705 P C -0.098 177.211 177.300 0.014 0.000 1.205 705 P CA -0.116 63.000 63.100 0.028 0.000 0.771 705 P CB 0.790 32.508 31.700 0.030 0.000 0.858 706 K N 3.984 124.393 120.400 0.014 0.000 2.118 706 K HA 0.408 4.727 4.320 -0.001 0.000 0.267 706 K C -2.411 174.181 176.600 -0.013 0.000 0.991 706 K CA -2.191 54.098 56.287 0.004 0.000 0.916 706 K CB 0.137 32.644 32.500 0.012 0.000 1.041 706 K HN 0.320 nan 8.250 nan 0.000 0.455 707 P HA 0.211 nan 4.420 nan 0.000 0.279 707 P C -0.528 176.747 177.300 -0.042 0.000 1.239 707 P CA -0.300 62.773 63.100 -0.045 0.000 0.789 707 P CB 0.772 32.450 31.700 -0.038 0.000 0.933 708 R N 1.062 121.510 120.500 -0.086 0.000 2.531 708 R HA 0.405 4.744 4.340 -0.001 0.000 0.273 708 R C 0.925 177.193 176.300 -0.054 0.000 1.070 708 R CA -0.414 55.662 56.100 -0.039 0.000 1.112 708 R CB 0.489 30.636 30.300 -0.255 0.000 1.049 708 R HN 0.578 nan 8.270 nan 0.000 0.508 709 S N 0.278 115.977 115.700 -0.002 0.000 2.713 709 S HA 0.363 4.832 4.470 -0.001 0.000 0.283 709 S C 0.995 175.543 174.600 -0.087 0.000 1.161 709 S CA -0.426 57.743 58.200 -0.052 0.000 0.999 709 S CB 1.776 64.940 63.200 -0.059 0.000 1.039 709 S HN 0.671 nan 8.310 nan 0.000 0.548 710 A N 0.872 123.633 122.820 -0.098 0.000 2.125 710 A HA -0.038 4.281 4.320 -0.001 0.000 0.219 710 A C 2.216 179.726 177.584 -0.123 0.000 1.156 710 A CA 0.828 52.798 52.037 -0.111 0.000 0.671 710 A CB -0.694 18.268 19.000 -0.063 0.000 0.794 710 A HN 0.872 nan 8.150 nan 0.000 0.459 711 R N -2.109 118.309 120.500 -0.137 0.000 2.115 711 R HA -0.135 4.205 4.340 -0.001 0.000 0.230 711 R C 0.541 176.753 176.300 -0.146 0.000 1.111 711 R CA 0.859 56.825 56.100 -0.224 0.000 0.976 711 R CB -0.211 29.916 30.300 -0.290 0.000 0.870 711 R HN 0.615 nan 8.270 nan 0.000 0.445 712 W N 3.386 124.509 121.300 -0.294 0.000 2.226 712 W HA 0.270 4.930 4.660 -0.001 0.000 0.379 712 W C -0.772 175.549 176.519 -0.330 0.000 0.923 712 W CA -1.661 55.527 57.345 -0.261 0.000 1.524 712 W CB -0.384 28.937 29.460 -0.231 0.000 1.552 712 W HN -0.009 nan 8.180 nan 0.000 0.337 713 L N 5.272 126.495 121.223 0.000 0.000 2.462 713 L HA 0.024 4.364 4.340 -0.001 0.000 0.272 713 L C 1.153 177.894 176.870 -0.214 0.000 1.166 713 L CA 0.157 54.807 54.840 -0.317 0.000 0.880 713 L CB 0.346 42.385 42.059 -0.034 0.000 1.142 713 L HN 0.252 nan 8.230 nan 0.000 0.473 714 S N 1.149 116.547 115.700 -0.503 0.000 2.537 714 S HA 0.242 4.711 4.470 -0.001 0.000 0.275 714 S C 0.977 175.705 174.600 0.213 0.000 1.272 714 S CA -0.259 57.849 58.200 -0.153 0.000 1.050 714 S CB 1.092 64.160 63.200 -0.221 0.000 0.961 714 S HN 0.768 nan 8.310 nan 0.000 0.496 715 T N 0.506 115.165 114.554 0.174 0.000 3.023 715 T HA 0.096 4.446 4.350 -0.001 0.000 0.253 715 T C 1.520 176.257 174.700 0.061 0.000 1.038 715 T CA 0.513 62.700 62.100 0.147 0.000 0.962 715 T CB -0.233 68.748 68.868 0.188 0.000 1.018 715 T HN 0.555 nan 8.240 nan 0.000 0.521 716 S N 1.308 117.022 115.700 0.023 0.000 2.421 716 S HA 0.347 4.817 4.470 -0.001 0.000 0.224 716 S C 0.698 175.281 174.600 -0.028 0.000 1.035 716 S CA -0.267 57.902 58.200 -0.053 0.000 0.953 716 S CB -0.421 62.663 63.200 -0.193 0.000 0.810 716 S HN 0.532 nan 8.310 nan 0.000 0.497 717 I N 4.076 124.666 120.570 0.033 0.000 2.359 717 I HA 0.383 4.552 4.170 -0.001 0.000 0.294 717 I C -2.505 173.709 176.117 0.162 0.000 0.987 717 I CA -2.816 58.551 61.300 0.111 0.000 1.225 717 I CB 1.836 39.957 38.000 0.202 0.000 1.366 717 I HN 0.037 nan 8.210 nan 0.000 0.466 718 P HA 0.038 nan 4.420 nan 0.000 0.274 718 P C 0.397 177.292 177.300 -0.675 0.000 1.237 718 P CA -0.162 62.802 63.100 -0.227 0.000 0.793 718 P CB 0.967 32.570 31.700 -0.161 0.000 0.977 719 E N 2.067 121.609 120.200 -1.096 0.000 2.147 719 E HA -0.270 4.079 4.350 -0.001 0.000 0.199 719 E C 1.836 177.894 176.600 -0.902 0.000 1.005 719 E CA 1.904 57.203 56.400 -1.836 0.000 0.810 719 E CB -0.581 28.390 29.700 -1.216 0.000 0.736 719 E HN 0.492 nan 8.360 nan 0.000 0.460 720 A N -0.079 122.458 122.820 -0.471 0.000 1.978 720 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 720 A C 2.244 179.755 177.584 -0.123 0.000 1.170 720 A CA 2.149 54.053 52.037 -0.221 0.000 0.636 720 A CB -0.891 18.023 19.000 -0.143 0.000 0.810 720 A HN 0.473 nan 8.150 nan 0.000 0.448 721 Q N -2.064 117.669 119.800 -0.110 0.000 2.225 721 Q HA 0.258 4.597 4.340 -0.001 0.000 0.259 721 Q C 1.039 177.147 176.000 0.179 0.000 0.872 721 Q CA -0.200 55.621 55.803 0.029 0.000 1.042 721 Q CB -0.877 27.881 28.738 0.032 0.000 1.142 721 Q HN 0.809 nan 8.270 nan 0.000 0.463 722 W N -0.754 120.535 121.300 -0.019 0.000 2.523 722 W HA 0.063 4.723 4.660 -0.000 0.000 0.278 722 W C 2.329 178.835 176.519 -0.022 0.000 1.236 722 W CA 1.102 58.429 57.345 -0.030 0.000 1.306 722 W CB -0.779 28.656 29.460 -0.042 0.000 1.101 722 W HN 0.862 nan 8.180 nan 0.000 0.577 723 H N 0.009 119.199 119.070 0.201 0.000 2.568 723 H HA 0.144 4.699 4.556 -0.001 0.000 0.281 723 H C 1.446 176.822 175.328 0.080 0.000 1.028 723 H CA 1.093 57.206 56.048 0.109 0.000 1.199 723 H CB -0.882 28.928 29.762 0.079 0.000 1.352 723 H HN 0.023 nan 8.280 nan 0.000 0.605 724 S N -1.632 114.126 115.700 0.095 0.000 2.617 724 S HA 0.512 4.981 4.470 -0.001 0.000 0.269 724 S C 2.091 176.725 174.600 0.057 0.000 1.292 724 S CA 0.070 58.312 58.200 0.071 0.000 1.010 724 S CB 1.118 64.366 63.200 0.079 0.000 0.944 724 S HN 0.778 nan 8.310 nan 0.000 0.536 725 S N 0.866 116.594 115.700 0.046 0.000 2.382 725 S HA -0.065 4.404 4.470 -0.001 0.000 0.228 725 S C 1.690 176.322 174.600 0.053 0.000 1.027 725 S CA 1.486 59.709 58.200 0.038 0.000 0.991 725 S CB -0.820 62.400 63.200 0.033 0.000 0.823 725 S HN 0.764 nan 8.310 nan 0.000 0.469 726 L N 1.166 122.432 121.223 0.072 0.000 2.046 726 L HA 0.063 4.402 4.340 -0.001 0.000 0.208 726 L C 2.705 179.676 176.870 0.169 0.000 1.077 726 L CA 1.807 56.713 54.840 0.109 0.000 0.747 726 L CB -0.878 41.233 42.059 0.087 0.000 0.896 726 L HN 0.352 nan 8.230 nan 0.000 0.432 727 A N -0.489 122.408 122.820 0.127 0.000 1.858 727 A HA -0.260 4.060 4.320 -0.001 0.000 0.216 727 A C 2.484 180.038 177.584 -0.051 0.000 1.190 727 A CA 1.720 53.811 52.037 0.090 0.000 0.617 727 A CB -0.746 18.308 19.000 0.090 0.000 0.827 727 A HN 0.484 nan 8.150 nan 0.000 0.443 728 R N 0.030 120.512 120.500 -0.031 0.000 2.190 728 R HA -0.191 4.149 4.340 -0.001 0.000 0.255 728 R C 0.870 177.100 176.300 -0.116 0.000 1.143 728 R CA 2.199 58.261 56.100 -0.064 0.000 0.965 728 R CB -0.604 29.683 30.300 -0.023 0.000 0.889 728 R HN 0.663 nan 8.270 nan 0.000 0.448 729 T N -4.091 110.393 114.554 -0.116 0.000 2.907 729 T HA 0.256 4.606 4.350 -0.001 0.000 0.290 729 T C -0.489 174.049 174.700 -0.269 0.000 1.066 729 T CA -0.688 61.327 62.100 -0.142 0.000 1.012 729 T CB 1.887 70.723 68.868 -0.052 0.000 1.184 729 T HN 0.027 nan 8.240 nan 0.000 0.522 730 S N 1.846 117.404 115.700 -0.237 0.000 3.489 730 S HA 0.465 4.935 4.470 -0.001 0.000 0.227 730 S C 0.415 175.013 174.600 -0.003 0.000 1.360 730 S CA -0.686 57.354 58.200 -0.267 0.000 0.934 730 S CB -1.404 61.761 63.200 -0.057 0.000 1.410 730 S HN 0.913 nan 8.310 nan 0.000 0.483 731 S N 2.858 118.600 115.700 0.070 0.000 2.686 731 S HA 0.694 5.163 4.470 -0.001 0.000 0.270 731 S C 1.606 176.300 174.600 0.158 0.000 1.194 731 S CA -0.361 57.904 58.200 0.107 0.000 0.990 731 S CB 0.711 63.971 63.200 0.100 0.000 1.029 731 S HN 0.697 nan 8.310 nan 0.000 0.560 732 A N 0.313 123.205 122.820 0.119 0.000 1.933 732 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 732 A C 1.973 179.629 177.584 0.119 0.000 1.175 732 A CA 1.665 53.772 52.037 0.115 0.000 0.628 732 A CB -1.193 17.850 19.000 0.071 0.000 0.814 732 A HN 0.862 nan 8.150 nan 0.000 0.444 733 E N -1.391 118.875 120.200 0.110 0.000 2.085 733 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 733 E C 1.744 178.417 176.600 0.123 0.000 0.994 733 E CA 1.606 58.065 56.400 0.098 0.000 0.801 733 E CB -0.451 29.299 29.700 0.084 0.000 0.743 733 E HN 0.796 nan 8.360 nan 0.000 0.453 734 Y N 1.187 121.508 120.300 0.035 0.000 2.200 734 Y HA -0.192 4.357 4.550 -0.001 0.000 0.290 734 Y C 1.455 177.390 175.900 0.057 0.000 1.137 734 Y CA 1.944 60.059 58.100 0.025 0.000 1.163 734 Y CB -0.116 38.343 38.460 -0.002 0.000 0.988 734 Y HN 0.044 nan 8.280 nan 0.000 0.518 735 N N -0.876 117.989 118.700 0.275 0.000 2.216 735 N HA -0.140 4.600 4.740 -0.001 0.000 0.183 735 N C 1.709 177.288 175.510 0.115 0.000 1.017 735 N CA 1.249 54.434 53.050 0.225 0.000 0.861 735 N CB -0.191 38.447 38.487 0.251 0.000 0.986 735 N HN 0.145 nan 8.380 nan 0.000 0.428 736 V N 1.478 121.450 119.914 0.095 0.000 2.307 736 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 736 V C 2.164 178.284 176.094 0.044 0.000 1.045 736 V CA 1.565 63.909 62.300 0.072 0.000 1.024 736 V CB -0.676 31.184 31.823 0.063 0.000 0.651 736 V HN 0.398 nan 8.190 nan 0.000 0.449 737 N N 1.242 119.943 118.700 0.002 0.000 2.104 737 N HA -0.244 4.495 4.740 -0.001 0.000 0.190 737 N C 1.789 177.286 175.510 -0.022 0.000 1.024 737 N CA 1.958 54.991 53.050 -0.027 0.000 0.853 737 N CB -0.585 37.848 38.487 -0.091 0.000 1.008 737 N HN 0.543 nan 8.380 nan 0.000 0.424 738 N N 0.496 119.157 118.700 -0.065 0.000 2.061 738 N HA -0.194 4.545 4.740 -0.001 0.000 0.193 738 N C 1.809 177.421 175.510 0.169 0.000 1.030 738 N CA 1.463 54.525 53.050 0.021 0.000 0.856 738 N CB -0.496 38.006 38.487 0.025 0.000 1.023 738 N HN 0.370 nan 8.380 nan 0.000 0.424 739 L N 0.990 122.279 121.223 0.110 0.000 2.042 739 L HA -0.059 4.281 4.340 -0.001 0.000 0.210 739 L C 2.329 179.217 176.870 0.031 0.000 1.076 739 L CA 1.346 56.214 54.840 0.046 0.000 0.749 739 L CB -0.748 41.358 42.059 0.078 0.000 0.893 739 L HN 0.027 nan 8.230 nan 0.000 0.432 740 V N -1.284 118.686 119.914 0.093 0.000 2.379 740 V HA -0.017 4.102 4.120 -0.001 0.000 0.243 740 V C 1.469 177.664 176.094 0.168 0.000 1.035 740 V CA 0.942 63.305 62.300 0.106 0.000 1.035 740 V CB -0.054 31.821 31.823 0.086 0.000 0.673 740 V HN 0.390 nan 8.190 nan 0.000 0.457 741 S N 1.233 117.034 115.700 0.168 0.000 2.600 741 S HA 0.255 4.725 4.470 -0.001 0.000 0.265 741 S C -2.250 172.486 174.600 0.227 0.000 1.325 741 S CA -0.628 57.669 58.200 0.162 0.000 1.002 741 S CB 0.885 64.135 63.200 0.083 0.000 0.921 741 S HN 0.342 nan 8.310 nan 0.000 0.554 742 P HA 0.216 nan 4.420 nan 0.000 0.276 742 P C -1.057 176.219 177.300 -0.040 0.000 1.244 742 P CA -0.459 62.727 63.100 0.143 0.000 0.801 742 P CB 0.462 32.360 31.700 0.329 0.000 1.006 743 V N 3.344 123.136 119.914 -0.204 0.000 2.372 743 V HA 0.087 4.207 4.120 -0.001 0.000 0.261 743 V C 0.877 176.895 176.094 -0.127 0.000 1.055 743 V CA -0.094 62.047 62.300 -0.265 0.000 0.930 743 V CB -0.235 31.256 31.823 -0.552 0.000 1.031 743 V HN 0.343 nan 8.190 nan 0.000 0.479 744 L N 5.657 126.831 121.223 -0.081 0.000 2.423 744 L HA 0.228 4.567 4.340 -0.001 0.000 0.249 744 L C 0.969 177.821 176.870 -0.030 0.000 1.276 744 L CA 0.025 54.791 54.840 -0.123 0.000 1.199 744 L CB -0.437 41.553 42.059 -0.116 0.000 1.407 744 L HN 0.577 nan 8.230 nan 0.000 0.410 745 F N 1.758 121.617 119.950 -0.152 0.000 2.123 745 F HA -0.127 4.399 4.527 -0.001 0.000 0.289 745 F C 2.635 178.367 175.800 -0.113 0.000 1.099 745 F CA 1.903 59.874 58.000 -0.047 0.000 1.234 745 F CB -0.219 38.835 39.000 0.091 0.000 1.034 745 F HN 0.433 nan 8.300 nan 0.000 0.479 746 Q N 1.204 120.906 119.800 -0.162 0.000 2.112 746 Q HA -0.246 4.094 4.340 -0.001 0.000 0.206 746 Q C 1.796 177.580 176.000 -0.360 0.000 0.987 746 Q CA 2.126 57.724 55.803 -0.342 0.000 0.858 746 Q CB -1.455 26.949 28.738 -0.557 0.000 0.905 746 Q HN 0.698 nan 8.270 nan 0.000 0.420 747 E N 0.103 120.071 120.200 -0.387 0.000 2.153 747 E HA -0.037 4.312 4.350 -0.001 0.000 0.194 747 E C 2.175 178.722 176.600 -0.089 0.000 0.988 747 E CA 1.206 57.465 56.400 -0.236 0.000 0.811 747 E CB -0.603 28.957 29.700 -0.233 0.000 0.746 747 E HN 0.682 nan 8.360 nan 0.000 0.466 748 A N 2.185 124.936 122.820 -0.114 0.000 1.872 748 A HA -0.038 4.282 4.320 -0.001 0.000 0.214 748 A C 2.450 179.984 177.584 -0.084 0.000 1.187 748 A CA 0.846 52.855 52.037 -0.048 0.000 0.614 748 A CB -0.764 18.200 19.000 -0.061 0.000 0.826 748 A HN 0.179 nan 8.150 nan 0.000 0.442 749 L N -1.487 119.576 121.223 -0.267 0.000 2.127 749 L HA -0.289 4.051 4.340 -0.001 0.000 0.211 749 L C 3.123 179.882 176.870 -0.186 0.000 1.089 749 L CA 1.775 56.441 54.840 -0.290 0.000 0.757 749 L CB -1.178 40.674 42.059 -0.346 0.000 0.899 749 L HN 0.764 nan 8.230 nan 0.000 0.434 750 W N -0.195 121.044 121.300 -0.102 0.000 2.331 750 W HA -0.241 4.419 4.660 -0.001 0.000 0.291 750 W C 2.267 178.727 176.519 -0.098 0.000 1.214 750 W CA 1.768 59.060 57.345 -0.088 0.000 1.228 750 W CB -1.319 28.099 29.460 -0.069 0.000 1.135 750 W HN 0.307 nan 8.180 nan 0.000 0.537 751 H N -1.557 117.434 119.070 -0.131 0.000 2.512 751 H HA 0.102 4.657 4.556 -0.001 0.000 0.279 751 H C 0.738 175.927 175.328 -0.231 0.000 0.999 751 H CA 1.065 57.064 56.048 -0.082 0.000 1.283 751 H CB -0.380 29.430 29.762 0.080 0.000 1.421 751 H HN 0.131 nan 8.280 nan 0.000 0.554 752 V N 5.546 125.228 119.914 -0.386 0.000 2.493 752 V HA -0.017 4.102 4.120 -0.001 0.000 0.292 752 V C -1.453 174.371 176.094 -0.451 0.000 1.016 752 V CA -0.822 60.975 62.300 -0.838 0.000 1.097 752 V CB 0.990 32.234 31.823 -0.965 0.000 0.947 752 V HN 0.214 nan 8.190 nan 0.000 0.479 753 P HA 0.133 nan 4.420 nan 0.000 0.286 753 P C 0.764 177.941 177.300 -0.205 0.000 1.293 753 P CA -0.297 62.702 63.100 -0.169 0.000 0.770 753 P CB 1.198 32.880 31.700 -0.030 0.000 1.206 754 E N -1.076 118.994 120.200 -0.217 0.000 2.072 754 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 754 E C 0.769 177.122 176.600 -0.412 0.000 0.985 754 E CA 1.050 57.236 56.400 -0.357 0.000 0.801 754 E CB -0.097 29.311 29.700 -0.486 0.000 0.750 754 E HN 0.426 nan 8.360 nan 0.000 0.452 755 H N -0.617 118.432 119.070 -0.035 0.000 2.490 755 H HA 0.388 4.944 4.556 -0.001 0.000 0.285 755 H C -0.546 174.779 175.328 -0.005 0.000 1.127 755 H CA 0.081 56.116 56.048 -0.021 0.000 0.993 755 H CB 0.029 29.785 29.762 -0.010 0.000 1.653 755 H HN 0.086 nan 8.280 nan 0.000 0.557 756 A N 1.139 123.978 122.820 0.031 0.000 2.425 756 A HA 0.340 4.660 4.320 -0.001 0.000 0.249 756 A C 0.425 178.055 177.584 0.076 0.000 1.084 756 A CA -0.269 51.799 52.037 0.051 0.000 0.781 756 A CB 0.485 19.394 19.000 -0.153 0.000 1.019 756 A HN 0.163 nan 8.150 nan 0.000 0.490 757 V N 2.986 122.985 119.914 0.142 0.000 2.394 757 V HA 0.441 4.561 4.120 -0.001 0.000 0.282 757 V C -0.238 175.958 176.094 0.170 0.000 1.031 757 V CA -0.344 62.026 62.300 0.116 0.000 0.881 757 V CB 1.174 33.057 31.823 0.100 0.000 0.982 757 V HN 0.599 nan 8.190 nan 0.000 0.451 758 V N 6.494 126.477 119.914 0.116 0.000 2.483 758 V HA 0.493 4.613 4.120 -0.001 0.000 0.297 758 V C -0.442 175.705 176.094 0.089 0.000 1.027 758 V CA -0.498 61.892 62.300 0.150 0.000 0.855 758 V CB 1.799 33.676 31.823 0.090 0.000 0.995 758 V HN 0.661 nan 8.190 nan 0.000 0.424 759 L N 3.812 125.089 121.223 0.091 0.000 2.298 759 L HA 0.517 4.857 4.340 -0.001 0.000 0.284 759 L C 0.341 177.207 176.870 -0.007 0.000 1.013 759 L CA -0.219 54.609 54.840 -0.021 0.000 0.824 759 L CB 1.689 43.651 42.059 -0.163 0.000 1.221 759 L HN 0.668 nan 8.230 nan 0.000 0.418 760 E N 4.531 124.733 120.200 0.003 0.000 2.070 760 E HA 0.229 4.579 4.350 -0.001 0.000 0.282 760 E C -0.654 175.947 176.600 0.003 0.000 1.104 760 E CA -0.401 56.011 56.400 0.019 0.000 0.876 760 E CB 0.609 30.314 29.700 0.008 0.000 1.055 760 E HN 0.487 nan 8.360 nan 0.000 0.401 761 I N 4.555 125.126 120.570 0.001 0.000 2.269 761 I HA 0.345 4.514 4.170 -0.001 0.000 0.293 761 I C -0.120 176.017 176.117 0.032 0.000 1.106 761 I CA 0.035 61.335 61.300 -0.000 0.000 1.248 761 I CB 0.618 38.599 38.000 -0.032 0.000 1.444 761 I HN 0.468 nan 8.210 nan 0.000 0.497 762 A N 7.524 130.372 122.820 0.045 0.000 2.594 762 A HA 0.555 4.874 4.320 -0.001 0.000 0.296 762 A C -2.406 175.234 177.584 0.094 0.000 1.056 762 A CA -0.892 51.175 52.037 0.050 0.000 0.693 762 A CB 1.098 20.105 19.000 0.013 0.000 1.278 762 A HN 0.328 nan 8.150 nan 0.000 0.408 763 P HA -0.063 nan 4.420 nan 0.000 0.222 763 P C 0.215 177.772 177.300 0.430 0.000 1.147 763 P CA 1.739 64.973 63.100 0.222 0.000 0.790 763 P CB -0.006 31.761 31.700 0.111 0.000 0.780 764 H N -0.966 118.204 119.070 0.168 0.000 2.930 764 H HA 0.624 5.179 4.556 -0.001 0.000 0.371 764 H C -1.025 174.304 175.328 0.001 0.000 1.169 764 H CA -0.937 55.138 56.048 0.044 0.000 1.157 764 H CB 1.321 31.080 29.762 -0.006 0.000 1.789 764 H HN -0.182 nan 8.280 nan 0.000 0.547 765 A N 4.446 126.818 122.820 -0.747 0.000 3.118 765 A HA 0.482 4.802 4.320 -0.001 0.000 0.256 765 A C 1.877 179.050 177.584 -0.685 0.000 1.667 765 A CA 0.375 52.101 52.037 -0.518 0.000 1.338 765 A CB -1.684 17.178 19.000 -0.230 0.000 1.127 765 A HN 0.871 nan 8.150 nan 0.000 0.634 766 L N 0.196 121.050 121.223 -0.615 0.000 2.012 766 L HA -0.016 4.324 4.340 -0.001 0.000 0.210 766 L C 2.129 178.874 176.870 -0.208 0.000 1.073 766 L CA 2.476 57.128 54.840 -0.313 0.000 0.748 766 L CB -1.604 40.373 42.059 -0.137 0.000 0.891 766 L HN 0.697 nan 8.230 nan 0.000 0.431 767 L N -0.252 120.847 121.223 -0.208 0.000 2.650 767 L HA -0.093 4.246 4.340 -0.001 0.000 0.235 767 L C 2.824 179.656 176.870 -0.064 0.000 1.149 767 L CA -0.120 54.627 54.840 -0.155 0.000 0.887 767 L CB -0.247 41.703 42.059 -0.181 0.000 1.021 767 L HN 0.573 nan 8.230 nan 0.000 0.441 768 Q N 0.206 119.960 119.800 -0.076 0.000 2.061 768 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 768 Q C 2.454 178.447 176.000 -0.013 0.000 0.984 768 Q CA 1.889 57.673 55.803 -0.031 0.000 0.846 768 Q CB -0.334 28.385 28.738 -0.031 0.000 0.902 768 Q HN 0.558 nan 8.270 nan 0.000 0.421 769 A N 0.412 123.219 122.820 -0.021 0.000 1.865 769 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 769 A C 2.486 180.071 177.584 0.002 0.000 1.191 769 A CA 1.903 53.933 52.037 -0.011 0.000 0.623 769 A CB -0.961 18.029 19.000 -0.017 0.000 0.826 769 A HN 0.216 nan 8.150 nan 0.000 0.444 770 V N -0.439 119.481 119.914 0.010 0.000 2.332 770 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 770 V C 2.524 178.666 176.094 0.080 0.000 1.055 770 V CA 2.039 64.371 62.300 0.052 0.000 1.038 770 V CB -0.722 31.136 31.823 0.059 0.000 0.651 770 V HN 0.515 nan 8.190 nan 0.000 0.450 771 L N -0.456 120.815 121.223 0.081 0.000 2.056 771 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 771 L C 2.316 179.200 176.870 0.023 0.000 1.078 771 L CA 1.893 56.781 54.840 0.081 0.000 0.749 771 L CB -0.844 41.266 42.059 0.085 0.000 0.901 771 L HN 0.246 nan 8.230 nan 0.000 0.433 772 K N -1.244 119.164 120.400 0.013 0.000 2.057 772 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 772 K C 2.280 178.876 176.600 -0.007 0.000 1.050 772 K CA 1.029 57.315 56.287 -0.003 0.000 0.935 772 K CB -0.137 32.361 32.500 -0.004 0.000 0.715 772 K HN 0.087 nan 8.250 nan 0.000 0.439 773 R N -0.525 119.975 120.500 0.001 0.000 2.092 773 R HA -0.072 4.267 4.340 -0.001 0.000 0.231 773 R C 1.772 178.071 176.300 -0.002 0.000 1.119 773 R CA 1.551 57.651 56.100 -0.001 0.000 0.970 773 R CB -0.116 30.187 30.300 0.004 0.000 0.864 773 R HN 0.301 nan 8.270 nan 0.000 0.440 774 G N -0.558 108.244 108.800 0.003 0.000 3.126 774 G HA2 0.192 4.152 3.960 -0.001 0.000 0.224 774 G HA3 0.192 4.152 3.960 -0.001 0.000 0.224 774 G C 0.118 174.983 174.900 -0.058 0.000 1.142 774 G CA -0.328 44.762 45.100 -0.016 0.000 0.759 774 G HN 0.021 nan 8.290 nan 0.000 0.550 775 L N 1.605 122.792 121.223 -0.061 0.000 2.334 775 L HA 0.373 4.712 4.340 -0.001 0.000 0.276 775 L C 0.076 176.894 176.870 -0.085 0.000 1.014 775 L CA -1.321 53.460 54.840 -0.097 0.000 0.815 775 L CB 1.733 43.727 42.059 -0.109 0.000 1.268 775 L HN 0.037 nan 8.230 nan 0.000 0.428 776 K N 2.298 122.634 120.400 -0.107 0.000 2.578 776 K HA -0.054 4.265 4.320 -0.001 0.000 0.279 776 K C -2.003 174.548 176.600 -0.081 0.000 0.983 776 K CA -0.743 55.484 56.287 -0.100 0.000 1.078 776 K CB 0.123 32.542 32.500 -0.135 0.000 0.852 776 K HN 0.342 nan 8.250 nan 0.000 0.490 777 P HA -0.165 nan 4.420 nan 0.000 0.220 777 P C 1.070 178.356 177.300 -0.024 0.000 1.148 777 P CA 1.305 64.383 63.100 -0.037 0.000 0.803 777 P CB -0.000 31.683 31.700 -0.028 0.000 0.782 778 S N -1.835 113.845 115.700 -0.033 0.000 2.547 778 S HA -0.042 4.427 4.470 -0.001 0.000 0.235 778 S C 1.080 175.699 174.600 0.033 0.000 0.980 778 S CA -0.035 58.176 58.200 0.019 0.000 0.941 778 S CB -1.510 61.681 63.200 -0.014 0.000 0.763 778 S HN 0.083 nan 8.310 nan 0.000 0.532 779 C N 2.384 121.670 119.300 -0.024 0.000 2.605 779 C HA 0.573 5.033 4.460 -0.001 0.000 0.404 779 C C 0.881 175.871 174.990 -0.001 0.000 1.284 779 C CA -0.450 58.555 59.018 -0.021 0.000 2.199 779 C CB 0.405 28.102 27.740 -0.072 0.000 2.647 779 C HN 0.432 nan 8.230 nan 0.000 0.604 780 T N 3.875 118.436 114.554 0.011 0.000 2.797 780 T HA 0.568 4.917 4.350 -0.001 0.000 0.279 780 T C -0.421 174.284 174.700 0.008 0.000 0.991 780 T CA -0.096 62.009 62.100 0.009 0.000 0.979 780 T CB 0.525 69.400 68.868 0.012 0.000 0.943 780 T HN 0.418 nan 8.240 nan 0.000 0.444 781 I N 4.167 124.736 120.570 -0.000 0.000 2.418 781 I HA 0.488 4.657 4.170 -0.001 0.000 0.287 781 I C -0.694 175.416 176.117 -0.012 0.000 1.008 781 I CA -0.783 60.519 61.300 0.002 0.000 1.104 781 I CB 1.551 39.554 38.000 0.005 0.000 1.264 781 I HN 0.457 nan 8.210 nan 0.000 0.438 782 I N 8.192 128.750 120.570 -0.021 0.000 2.418 782 I HA 0.387 4.556 4.170 -0.001 0.000 0.287 782 I C -2.416 173.677 176.117 -0.039 0.000 1.008 782 I CA -1.907 59.357 61.300 -0.059 0.000 1.104 782 I CB 2.458 40.397 38.000 -0.103 0.000 1.264 782 I HN 0.280 nan 8.210 nan 0.000 0.438 783 P HA 0.305 nan 4.420 nan 0.000 0.286 783 P C -0.022 177.372 177.300 0.158 0.000 1.261 783 P CA -0.420 62.740 63.100 0.099 0.000 0.821 783 P CB 1.955 33.791 31.700 0.226 0.000 1.013 784 L N 0.791 122.127 121.223 0.188 0.000 2.515 784 L HA 0.328 4.668 4.340 -0.001 0.000 0.223 784 L C 1.120 178.240 176.870 0.417 0.000 1.079 784 L CA 0.753 55.740 54.840 0.245 0.000 0.857 784 L CB -0.060 42.119 42.059 0.200 0.000 1.050 784 L HN 0.350 nan 8.230 nan 0.000 0.476 785 M N -0.170 119.573 119.600 0.238 0.000 2.470 785 M HA 0.453 4.933 4.480 -0.001 0.000 0.285 785 M C -0.714 175.399 176.300 -0.312 0.000 1.213 785 M CA -0.289 54.997 55.300 -0.024 0.000 0.901 785 M CB 2.395 35.068 32.600 0.122 0.000 1.718 785 M HN -0.212 nan 8.290 nan 0.000 0.469 786 K N 0.652 120.661 120.400 -0.651 0.000 2.324 786 K HA 0.793 5.112 4.320 -0.001 0.000 0.253 786 K C -0.348 175.935 176.600 -0.530 0.000 0.932 786 K CA -0.683 55.316 56.287 -0.480 0.000 0.799 786 K CB 1.272 33.315 32.500 -0.761 0.000 1.154 786 K HN 0.784 nan 8.250 nan 0.000 0.425 787 K N 2.132 122.089 120.400 -0.739 0.000 2.453 787 K HA 0.224 4.544 4.320 -0.001 0.000 0.280 787 K C 0.342 176.109 176.600 -1.387 0.000 1.045 787 K CA 0.811 56.073 56.287 -1.708 0.000 1.059 787 K CB -0.929 30.689 32.500 -1.470 0.000 0.901 787 K HN 0.951 nan 8.250 nan 0.000 0.475 788 D N -0.306 118.921 120.400 -1.954 0.000 3.076 788 D HA -0.160 4.480 4.640 -0.001 0.000 0.218 788 D C 0.081 176.143 176.300 -0.397 0.000 1.156 788 D CA 1.017 54.540 54.000 -0.795 0.000 0.921 788 D CB -1.590 38.951 40.800 -0.431 0.000 1.113 788 D HN 0.947 nan 8.370 nan 0.000 0.418 789 H N 0.357 119.142 119.070 -0.474 0.000 2.897 789 H HA 0.179 4.734 4.556 -0.001 0.000 0.347 789 H C 1.928 177.213 175.328 -0.072 0.000 1.068 789 H CA 1.762 57.667 56.048 -0.239 0.000 1.426 789 H CB 0.913 30.502 29.762 -0.289 0.000 1.410 789 H HN 0.316 nan 8.280 nan 0.000 0.597 790 R N 3.595 123.738 120.500 -0.594 0.000 2.134 790 R HA -0.187 4.152 4.340 -0.001 0.000 0.248 790 R C 0.642 176.913 176.300 -0.048 0.000 1.143 790 R CA 2.213 58.139 56.100 -0.289 0.000 0.957 790 R CB -0.574 29.538 30.300 -0.313 0.000 0.867 790 R HN 0.824 nan 8.270 nan 0.000 0.441 791 D N -1.878 118.595 120.400 0.123 0.000 2.318 791 D HA 0.152 4.792 4.640 -0.001 0.000 0.233 791 D C -0.633 175.941 176.300 0.456 0.000 1.348 791 D CA -0.573 53.593 54.000 0.276 0.000 0.983 791 D CB 0.105 41.015 40.800 0.183 0.000 1.416 791 D HN 0.157 nan 8.370 nan 0.000 0.558 792 N N 2.228 121.128 118.700 0.334 0.000 2.364 792 N HA -0.111 4.628 4.740 -0.001 0.000 0.183 792 N C 1.681 177.325 175.510 0.222 0.000 1.022 792 N CA 0.336 53.521 53.050 0.224 0.000 0.883 792 N CB 0.287 38.862 38.487 0.148 0.000 0.965 792 N HN 0.446 nan 8.380 nan 0.000 0.438 793 L N 1.909 123.231 121.223 0.166 0.000 2.017 793 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 793 L C 2.217 179.231 176.870 0.240 0.000 1.073 793 L CA 1.744 56.679 54.840 0.158 0.000 0.745 793 L CB -0.842 41.279 42.059 0.104 0.000 0.894 793 L HN 0.105 nan 8.230 nan 0.000 0.432 794 E N -1.187 119.152 120.200 0.232 0.000 2.065 794 E HA -0.335 4.014 4.350 -0.001 0.000 0.201 794 E C 2.166 178.879 176.600 0.189 0.000 1.016 794 E CA 2.072 58.603 56.400 0.218 0.000 0.818 794 E CB -0.430 29.425 29.700 0.258 0.000 0.749 794 E HN 0.524 nan 8.360 nan 0.000 0.453 795 F N -0.023 119.941 119.950 0.024 0.000 2.075 795 F HA -0.203 4.323 4.527 -0.001 0.000 0.297 795 F C 2.021 177.781 175.800 -0.067 0.000 1.113 795 F CA 1.751 59.673 58.000 -0.130 0.000 1.218 795 F CB -0.456 38.282 39.000 -0.435 0.000 0.984 795 F HN 0.120 nan 8.300 nan 0.000 0.472 796 F N 0.840 120.864 119.950 0.123 0.000 2.065 796 F HA -0.273 4.254 4.527 -0.001 0.000 0.298 796 F C 2.009 177.751 175.800 -0.097 0.000 1.112 796 F CA 1.997 60.000 58.000 0.006 0.000 1.212 796 F CB -0.729 38.257 39.000 -0.024 0.000 0.975 796 F HN -0.049 nan 8.300 nan 0.000 0.476 797 L N -0.151 121.097 121.223 0.042 0.000 2.046 797 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 797 L C 2.835 179.527 176.870 -0.296 0.000 1.077 797 L CA 1.162 55.961 54.840 -0.068 0.000 0.747 797 L CB -1.301 40.838 42.059 0.134 0.000 0.896 797 L HN 0.299 nan 8.230 nan 0.000 0.432 798 A N 0.500 123.159 122.820 -0.268 0.000 1.927 798 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 798 A C 2.390 179.614 177.584 -0.600 0.000 1.185 798 A CA 2.095 53.891 52.037 -0.401 0.000 0.639 798 A CB -1.367 17.479 19.000 -0.256 0.000 0.820 798 A HN 0.478 nan 8.150 nan 0.000 0.451 799 G N -0.196 108.270 108.800 -0.557 0.000 2.418 799 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.217 799 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.217 799 G C 1.336 175.935 174.900 -0.502 0.000 1.158 799 G CA 1.114 45.901 45.100 -0.521 0.000 0.771 799 G HN 0.404 nan 8.290 nan 0.000 0.545 800 I N 1.932 122.156 120.570 -0.578 0.000 2.315 800 I HA -0.032 4.137 4.170 -0.001 0.000 0.248 800 I C 3.007 178.894 176.117 -0.383 0.000 1.117 800 I CA 1.036 62.074 61.300 -0.436 0.000 1.404 800 I CB -1.691 36.081 38.000 -0.381 0.000 1.071 800 I HN 0.207 nan 8.210 nan 0.000 0.419 801 G N 1.167 109.591 108.800 -0.628 0.000 2.440 801 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.218 801 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.218 801 G C 1.918 176.549 174.900 -0.448 0.000 1.154 801 G CA 0.466 45.035 45.100 -0.886 0.000 0.767 801 G HN 0.330 nan 8.290 nan 0.000 0.552 802 R N -0.305 119.949 120.500 -0.409 0.000 2.115 802 R HA 0.139 4.479 4.340 -0.001 0.000 0.230 802 R C 2.608 178.872 176.300 -0.060 0.000 1.111 802 R CA 0.529 56.565 56.100 -0.107 0.000 0.976 802 R CB -0.406 29.826 30.300 -0.113 0.000 0.870 802 R HN 0.322 nan 8.270 nan 0.000 0.445 803 L N -0.347 120.815 121.223 -0.102 0.000 2.013 803 L HA -0.278 4.061 4.340 -0.001 0.000 0.212 803 L C 2.550 179.432 176.870 0.020 0.000 1.073 803 L CA 1.701 56.516 54.840 -0.042 0.000 0.753 803 L CB -0.629 41.396 42.059 -0.057 0.000 0.890 803 L HN 0.291 nan 8.230 nan 0.000 0.432 804 H N 0.542 119.576 119.070 -0.061 0.000 2.290 804 H HA -0.184 4.372 4.556 -0.001 0.000 0.298 804 H C 2.120 177.457 175.328 0.014 0.000 1.087 804 H CA 1.817 57.857 56.048 -0.014 0.000 1.291 804 H CB -0.294 29.472 29.762 0.008 0.000 1.369 804 H HN 0.161 nan 8.280 nan 0.000 0.492 805 L N 0.153 121.387 121.223 0.019 0.000 2.450 805 L HA -0.092 4.248 4.340 -0.001 0.000 0.224 805 L C 1.406 178.231 176.870 -0.075 0.000 1.149 805 L CA 1.333 56.149 54.840 -0.040 0.000 0.816 805 L CB -0.339 41.770 42.059 0.084 0.000 0.932 805 L HN 0.377 nan 8.230 nan 0.000 0.449 806 S N -1.635 114.030 115.700 -0.059 0.000 2.601 806 S HA 0.420 4.890 4.470 -0.001 0.000 0.244 806 S C 1.280 175.844 174.600 -0.060 0.000 1.001 806 S CA 0.094 58.263 58.200 -0.051 0.000 0.984 806 S CB 0.854 64.043 63.200 -0.019 0.000 0.842 806 S HN 0.469 nan 8.310 nan 0.000 0.474 807 G N 1.430 110.170 108.800 -0.100 0.000 2.205 807 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.261 807 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.261 807 G C 0.019 174.900 174.900 -0.032 0.000 0.980 807 G CA 0.057 45.107 45.100 -0.084 0.000 0.632 807 G HN 0.507 nan 8.290 nan 0.000 0.533 808 I N 1.836 122.402 120.570 -0.006 0.000 2.496 808 I HA 0.263 4.433 4.170 -0.001 0.000 0.285 808 I C 0.097 176.246 176.117 0.054 0.000 1.080 808 I CA -1.116 60.199 61.300 0.025 0.000 1.404 808 I CB 1.172 39.191 38.000 0.031 0.000 1.403 808 I HN 0.104 nan 8.210 nan 0.000 0.539 809 D N 6.824 127.256 120.400 0.053 0.000 2.365 809 D HA 0.455 5.094 4.640 -0.001 0.000 0.237 809 D C -0.607 175.723 176.300 0.050 0.000 1.190 809 D CA -0.149 53.893 54.000 0.070 0.000 0.867 809 D CB 0.694 41.524 40.800 0.049 0.000 1.050 809 D HN 0.603 nan 8.370 nan 0.000 0.491 810 A N 4.332 127.181 122.820 0.048 0.000 2.651 810 A HA 0.228 4.547 4.320 -0.001 0.000 0.290 810 A C -0.440 177.143 177.584 -0.002 0.000 1.185 810 A CA -0.913 51.134 52.037 0.017 0.000 0.746 810 A CB 0.491 19.490 19.000 -0.002 0.000 1.213 810 A HN 0.450 nan 8.150 nan 0.000 0.429 811 N N 3.519 122.222 118.700 0.005 0.000 2.406 811 N HA 0.279 5.019 4.740 -0.001 0.000 0.251 811 N C -1.924 173.602 175.510 0.027 0.000 1.069 811 N CA -1.921 51.130 53.050 0.001 0.000 0.947 811 N CB 1.467 39.958 38.487 0.006 0.000 1.111 811 N HN 0.207 nan 8.380 nan 0.000 0.497 812 P HA -0.033 nan 4.420 nan 0.000 0.222 812 P C 0.811 178.248 177.300 0.229 0.000 1.147 812 P CA 0.631 63.809 63.100 0.130 0.000 0.790 812 P CB 0.394 32.210 31.700 0.194 0.000 0.780 813 N N 0.596 119.403 118.700 0.177 0.000 2.069 813 N HA -0.227 4.513 4.740 -0.001 0.000 0.196 813 N C 1.733 177.348 175.510 0.174 0.000 1.024 813 N CA 1.964 55.132 53.050 0.197 0.000 0.869 813 N CB -1.165 37.372 38.487 0.083 0.000 1.035 813 N HN 0.113 nan 8.380 nan 0.000 0.434 814 A N 0.656 123.523 122.820 0.078 0.000 2.032 814 A HA -0.094 4.226 4.320 -0.001 0.000 0.221 814 A C 2.248 179.808 177.584 -0.040 0.000 1.165 814 A CA 1.047 53.100 52.037 0.026 0.000 0.645 814 A CB -0.660 18.349 19.000 0.015 0.000 0.807 814 A HN 0.296 nan 8.150 nan 0.000 0.453 815 L N -2.132 118.994 121.223 -0.161 0.000 2.478 815 L HA 0.128 4.467 4.340 -0.001 0.000 0.223 815 L C 0.098 176.614 176.870 -0.591 0.000 1.140 815 L CA 0.046 54.620 54.840 -0.444 0.000 0.842 815 L CB -0.167 41.474 42.059 -0.696 0.000 0.953 815 L HN 0.324 nan 8.230 nan 0.000 0.452 816 F N -1.349 118.614 119.950 0.021 0.000 2.594 816 F HA 0.506 5.032 4.527 -0.001 0.000 0.335 816 F C -2.017 173.787 175.800 0.006 0.000 1.058 816 F CA -2.795 55.213 58.000 0.013 0.000 0.981 816 F CB 0.094 39.099 39.000 0.009 0.000 1.289 816 F HN -0.369 nan 8.300 nan 0.000 0.490 817 P HA 0.152 nan 4.420 nan 0.000 0.269 817 P C -2.500 174.847 177.300 0.078 0.000 1.215 817 P CA -0.773 62.390 63.100 0.105 0.000 0.780 817 P CB -0.250 31.499 31.700 0.081 0.000 0.898 818 P HA 0.053 nan 4.420 nan 0.000 0.276 818 P C 0.324 177.590 177.300 -0.057 0.000 1.244 818 P CA -0.235 62.863 63.100 -0.004 0.000 0.801 818 P CB 0.804 32.494 31.700 -0.016 0.000 1.006 819 V N -2.744 117.132 119.914 -0.064 0.000 3.661 819 V HA 0.200 4.320 4.120 -0.001 0.000 0.271 819 V C 0.393 176.404 176.094 -0.139 0.000 1.315 819 V CA 0.303 62.548 62.300 -0.091 0.000 1.072 819 V CB -0.074 31.722 31.823 -0.045 0.000 0.830 819 V HN 0.369 nan 8.190 nan 0.000 0.443 820 E N -0.595 119.523 120.200 -0.136 0.000 2.369 820 E HA 0.633 4.983 4.350 -0.001 0.000 0.270 820 E C -1.266 175.238 176.600 -0.159 0.000 0.909 820 E CA -0.805 55.514 56.400 -0.136 0.000 0.775 820 E CB 2.524 32.210 29.700 -0.023 0.000 1.270 820 E HN 0.415 nan 8.360 nan 0.000 0.445 821 F N 1.673 121.635 119.950 0.021 0.000 2.418 821 F HA 0.380 4.907 4.527 -0.001 0.000 0.341 821 F C -0.818 174.992 175.800 0.017 0.000 1.120 821 F CA -1.304 56.707 58.000 0.019 0.000 1.232 821 F CB -0.014 38.996 39.000 0.016 0.000 1.175 821 F HN 0.424 nan 8.300 nan 0.000 0.569 822 P HA 0.000 nan 4.420 nan 0.000 0.216 822 P CA 0.000 63.185 63.100 0.141 0.000 0.800 822 P CB 0.000 31.772 31.700 0.119 0.000 0.726