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 2wkr_1_A DATA FIRST_RESID 405 DATA SEQUENCE ATTLERIEKN FVITDPRLPD NPIIFASDSF LQLTEYSREE ILGRNMRFLQ DATA SEQUENCE GPETDRATVR KIRDAIDNQT EVTVQLINYT KSGKKFWNLF HLQPMRDQKG DATA SEQUENCE DVQYFIGVQL DGTEHVRDAA EREGVMLIKK TAENIDEAAK ELIKCVVVGD DATA SEQUENCE GAVGKTCLLI SYTTNAFPGE YIPTVFDNYS ANVMVDGKPV NLGLWDTAGL DATA SEQUENCE EDYDRLRPLS YPQTDVFLIC FSLVSPASFH HVRAKWYPEV RHHCPNTPII DATA SEQUENCE LVGTKLDLRD DKDTIEKLKE KKLTPITYPQ GLAMAKEIGA VKYLECSALT DATA SEQUENCE QRGLKTVFDE AIRAVLC 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 405 A HA 0.000 nan 4.320 nan 0.000 0.244 405 A C 0.000 177.577 177.584 -0.012 0.000 1.274 405 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 405 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 406 T N 0.612 115.157 114.554 -0.015 0.000 2.793 406 T HA 0.687 5.036 4.350 -0.003 0.000 0.299 406 T C 0.939 175.635 174.700 -0.007 0.000 1.038 406 T CA 0.778 62.875 62.100 -0.005 0.000 0.948 406 T CB 0.340 69.208 68.868 -0.001 0.000 1.231 406 T HN 1.688 nan 8.240 nan 0.000 0.538 407 T N 0.226 114.784 114.554 0.007 0.000 2.912 407 T HA 0.453 4.802 4.350 -0.003 0.000 0.280 407 T C 1.676 176.385 174.700 0.016 0.000 0.989 407 T CA -0.880 61.225 62.100 0.008 0.000 0.995 407 T CB 0.657 69.543 68.868 0.030 0.000 1.077 407 T HN 0.462 nan 8.240 nan 0.000 0.531 408 L N 0.713 121.933 121.223 -0.005 0.000 2.093 408 L HA -0.040 4.298 4.340 -0.003 0.000 0.208 408 L C 2.958 179.961 176.870 0.222 0.000 1.085 408 L CA 1.332 56.177 54.840 0.008 0.000 0.755 408 L CB -0.481 41.361 42.059 -0.363 0.000 0.904 408 L HN 0.844 nan 8.230 nan 0.000 0.435 409 E N 0.796 121.124 120.200 0.213 0.000 2.418 409 E HA -0.202 4.146 4.350 -0.003 0.000 0.197 409 E C 1.678 178.378 176.600 0.166 0.000 1.026 409 E CA 0.848 57.388 56.400 0.233 0.000 0.862 409 E CB -0.145 29.659 29.700 0.173 0.000 0.799 409 E HN 0.459 nan 8.360 nan 0.000 0.518 410 R N 0.439 121.016 120.500 0.129 0.000 2.310 410 R HA 0.323 4.661 4.340 -0.003 0.000 0.202 410 R C 0.450 176.812 176.300 0.104 0.000 0.933 410 R CA -0.003 56.153 56.100 0.095 0.000 1.054 410 R CB 0.200 30.536 30.300 0.060 0.000 0.985 410 R HN 0.158 nan 8.270 nan 0.000 0.489 411 I N 2.211 122.877 120.570 0.160 0.000 2.282 411 I HA 0.060 4.228 4.170 -0.003 0.000 0.290 411 I C -0.081 176.187 176.117 0.252 0.000 1.090 411 I CA -0.018 61.381 61.300 0.165 0.000 1.231 411 I CB 0.988 39.045 38.000 0.095 0.000 1.434 411 I HN -0.027 nan 8.210 nan 0.000 0.487 412 E N 6.948 127.246 120.200 0.164 0.000 2.110 412 E HA 0.174 4.523 4.350 -0.003 0.000 0.300 412 E C -0.467 176.234 176.600 0.168 0.000 1.278 412 E CA -0.190 56.303 56.400 0.156 0.000 1.365 412 E CB 0.206 29.964 29.700 0.097 0.000 1.283 412 E HN 0.354 nan 8.360 nan 0.000 0.490 413 K N 1.043 121.603 120.400 0.265 0.000 2.466 413 K HA 0.369 4.687 4.320 -0.003 0.000 0.260 413 K C -0.487 176.340 176.600 0.379 0.000 1.011 413 K CA -1.048 55.403 56.287 0.273 0.000 0.871 413 K CB 1.174 33.815 32.500 0.236 0.000 1.404 413 K HN 0.080 nan 8.250 nan 0.000 0.450 414 N N 1.792 120.690 118.700 0.330 0.000 2.430 414 N HA 0.367 5.106 4.740 -0.003 0.000 0.265 414 N C -0.387 175.429 175.510 0.509 0.000 1.100 414 N CA 0.086 53.361 53.050 0.375 0.000 0.961 414 N CB -0.085 38.600 38.487 0.329 0.000 1.075 414 N HN 0.455 nan 8.380 nan 0.000 0.478 415 F N -1.002 119.089 119.950 0.235 0.000 2.741 415 F HA 0.652 5.177 4.527 -0.003 0.000 0.311 415 F C -1.221 174.555 175.800 -0.040 0.000 1.149 415 F CA -1.304 56.773 58.000 0.130 0.000 0.930 415 F CB 0.628 39.708 39.000 0.133 0.000 1.312 415 F HN 0.158 nan 8.300 nan 0.000 0.450 416 V N -0.067 119.855 119.914 0.013 0.000 3.130 416 V HA 0.824 4.942 4.120 -0.003 0.000 0.310 416 V C -1.192 174.994 176.094 0.154 0.000 1.158 416 V CA -1.198 61.014 62.300 -0.147 0.000 1.029 416 V CB 1.998 33.561 31.823 -0.435 0.000 1.057 416 V HN 0.961 nan 8.190 nan 0.000 0.436 417 I N 2.147 122.784 120.570 0.112 0.000 2.498 417 I HA 0.682 4.850 4.170 -0.003 0.000 0.290 417 I C 0.041 176.185 176.117 0.045 0.000 1.032 417 I CA -0.356 61.001 61.300 0.096 0.000 1.073 417 I CB 2.405 40.404 38.000 -0.002 0.000 1.251 417 I HN 1.020 nan 8.210 nan 0.000 0.426 418 T N 0.069 114.706 114.554 0.138 0.000 2.932 418 T HA 0.446 4.795 4.350 -0.003 0.000 0.289 418 T C -0.907 173.984 174.700 0.319 0.000 1.039 418 T CA -0.745 61.451 62.100 0.159 0.000 1.024 418 T CB 2.279 71.242 68.868 0.158 0.000 1.090 418 T HN 0.453 nan 8.240 nan 0.000 0.496 419 D N 2.040 122.613 120.400 0.288 0.000 2.460 419 D HA 0.395 5.033 4.640 -0.003 0.000 0.232 419 D C -1.780 174.663 176.300 0.237 0.000 1.079 419 D CA -2.612 51.618 54.000 0.385 0.000 0.864 419 D CB 1.780 42.859 40.800 0.465 0.000 1.048 419 D HN 0.216 nan 8.370 nan 0.000 0.523 420 P HA 0.022 nan 4.420 nan 0.000 0.233 420 P C 1.177 178.543 177.300 0.109 0.000 1.167 420 P CA 0.366 63.598 63.100 0.220 0.000 0.770 420 P CB 0.373 32.295 31.700 0.370 0.000 0.837 421 R N -0.762 119.779 120.500 0.068 0.000 2.148 421 R HA 0.073 4.411 4.340 -0.003 0.000 0.227 421 R C 0.998 177.275 176.300 -0.039 0.000 1.103 421 R CA 0.472 56.577 56.100 0.008 0.000 0.983 421 R CB -0.414 29.874 30.300 -0.020 0.000 0.874 421 R HN 0.275 nan 8.270 nan 0.000 0.451 422 L N 1.585 122.773 121.223 -0.059 0.000 2.399 422 L HA 0.295 4.633 4.340 -0.003 0.000 0.266 422 L C -2.132 174.690 176.870 -0.081 0.000 1.114 422 L CA -2.446 52.269 54.840 -0.208 0.000 0.804 422 L CB 0.529 42.404 42.059 -0.307 0.000 1.146 422 L HN -0.260 nan 8.230 nan 0.000 0.451 423 P HA -0.039 nan 4.420 nan 0.000 0.260 423 P C -0.165 177.156 177.300 0.034 0.000 1.185 423 P CA 0.595 63.723 63.100 0.047 0.000 0.763 423 P CB 0.272 32.054 31.700 0.138 0.000 0.776 424 D N 2.924 123.341 120.400 0.028 0.000 3.076 424 D HA -0.230 4.409 4.640 -0.003 0.000 0.218 424 D C -0.057 176.244 176.300 0.002 0.000 1.156 424 D CA 1.208 55.216 54.000 0.013 0.000 0.921 424 D CB -1.967 38.843 40.800 0.018 0.000 1.113 424 D HN 0.573 nan 8.370 nan 0.000 0.418 425 N N -1.542 117.169 118.700 0.017 0.000 2.708 425 N HA -0.129 4.610 4.740 -0.003 0.000 0.255 425 N C -2.580 172.941 175.510 0.019 0.000 1.046 425 N CA 1.021 54.094 53.050 0.039 0.000 0.715 425 N CB -0.113 38.386 38.487 0.021 0.000 0.895 425 N HN 0.307 nan 8.380 nan 0.000 0.545 426 P HA 0.207 nan 4.420 nan 0.000 0.274 426 P C 0.502 177.777 177.300 -0.042 0.000 1.231 426 P CA -0.254 62.828 63.100 -0.029 0.000 0.790 426 P CB 0.541 32.210 31.700 -0.051 0.000 0.951 427 I N 2.777 123.303 120.570 -0.073 0.000 2.598 427 I HA -0.037 4.131 4.170 -0.003 0.000 0.284 427 I C 1.453 177.471 176.117 -0.166 0.000 1.140 427 I CA 0.278 61.515 61.300 -0.106 0.000 1.420 427 I CB 0.182 38.104 38.000 -0.131 0.000 1.387 427 I HN 0.341 nan 8.210 nan 0.000 0.553 428 I N 4.110 124.583 120.570 -0.163 0.000 4.082 428 I HA 0.420 4.588 4.170 -0.003 0.000 0.337 428 I C -0.180 175.851 176.117 -0.144 0.000 1.352 428 I CA 0.240 61.375 61.300 -0.274 0.000 1.097 428 I CB 0.202 37.957 38.000 -0.407 0.000 1.048 428 I HN 0.330 nan 8.210 nan 0.000 0.393 429 F N 1.285 121.082 119.950 -0.256 0.000 2.635 429 F HA 0.791 5.316 4.527 -0.003 0.000 0.314 429 F C -1.507 174.112 175.800 -0.302 0.000 1.119 429 F CA -0.709 57.149 58.000 -0.237 0.000 1.000 429 F CB 1.444 40.337 39.000 -0.179 0.000 1.278 429 F HN -0.003 nan 8.300 nan 0.000 0.446 430 A N 3.323 125.614 122.820 -0.882 0.000 2.422 430 A HA 0.671 4.989 4.320 -0.003 0.000 0.302 430 A C -0.854 176.207 177.584 -0.871 0.000 1.041 430 A CA -0.240 51.378 52.037 -0.699 0.000 0.708 430 A CB 1.329 20.071 19.000 -0.431 0.000 1.257 430 A HN 1.111 nan 8.150 nan 0.000 0.414 431 S N 1.277 116.588 115.700 -0.649 0.000 2.603 431 S HA 0.246 4.715 4.470 -0.003 0.000 0.268 431 S C 0.203 174.708 174.600 -0.159 0.000 1.317 431 S CA -0.026 57.927 58.200 -0.411 0.000 1.012 431 S CB 0.780 63.713 63.200 -0.445 0.000 0.926 431 S HN 0.565 nan 8.310 nan 0.000 0.539 432 D N 1.857 122.204 120.400 -0.088 0.000 2.123 432 D HA -0.085 4.553 4.640 -0.003 0.000 0.196 432 D C 2.093 178.396 176.300 0.005 0.000 0.992 432 D CA 1.754 55.731 54.000 -0.039 0.000 0.833 432 D CB -0.616 40.173 40.800 -0.019 0.000 0.954 432 D HN 0.631 nan 8.370 nan 0.000 0.455 433 S N 0.189 115.914 115.700 0.041 0.000 2.368 433 S HA -0.161 4.307 4.470 -0.003 0.000 0.225 433 S C 1.776 176.408 174.600 0.053 0.000 1.030 433 S CA 0.528 58.758 58.200 0.051 0.000 0.999 433 S CB -0.478 62.780 63.200 0.097 0.000 0.844 433 S HN 0.312 nan 8.310 nan 0.000 0.459 434 F N 2.499 122.421 119.950 -0.048 0.000 2.102 434 F HA -0.083 4.442 4.527 -0.002 0.000 0.298 434 F C 1.818 177.604 175.800 -0.023 0.000 1.105 434 F CA 1.232 59.214 58.000 -0.031 0.000 1.239 434 F CB -0.375 38.590 39.000 -0.059 0.000 0.991 434 F HN 0.076 nan 8.300 nan 0.000 0.474 435 L N -0.112 121.162 121.223 0.086 0.000 2.046 435 L HA -0.246 4.092 4.340 -0.003 0.000 0.208 435 L C 2.534 179.348 176.870 -0.094 0.000 1.077 435 L CA 1.549 56.394 54.840 0.009 0.000 0.747 435 L CB -0.977 41.097 42.059 0.026 0.000 0.896 435 L HN 0.222 nan 8.230 nan 0.000 0.432 436 Q N -0.230 119.518 119.800 -0.088 0.000 2.020 436 Q HA -0.259 4.080 4.340 -0.003 0.000 0.202 436 Q C 2.266 178.161 176.000 -0.175 0.000 0.982 436 Q CA 1.738 57.476 55.803 -0.109 0.000 0.838 436 Q CB -0.397 28.295 28.738 -0.076 0.000 0.899 436 Q HN 0.337 nan 8.270 nan 0.000 0.423 437 L N 0.792 121.880 121.223 -0.225 0.000 2.013 437 L HA -0.203 4.135 4.340 -0.003 0.000 0.212 437 L C 2.308 178.934 176.870 -0.406 0.000 1.073 437 L CA 2.620 57.250 54.840 -0.350 0.000 0.753 437 L CB -0.940 40.878 42.059 -0.402 0.000 0.890 437 L HN 0.382 nan 8.230 nan 0.000 0.432 438 T N -4.801 109.524 114.554 -0.380 0.000 3.057 438 T HA 0.102 4.451 4.350 -0.003 0.000 0.254 438 T C 0.891 175.490 174.700 -0.169 0.000 1.094 438 T CA 0.519 62.493 62.100 -0.210 0.000 1.088 438 T CB -0.249 68.494 68.868 -0.208 0.000 0.934 438 T HN 0.597 nan 8.240 nan 0.000 0.497 439 E N -0.869 119.207 120.200 -0.206 0.000 3.763 439 E HA -0.177 4.171 4.350 -0.003 0.000 0.319 439 E C -0.938 175.461 176.600 -0.335 0.000 0.804 439 E CA 0.435 56.680 56.400 -0.258 0.000 1.196 439 E CB -2.188 27.336 29.700 -0.295 0.000 1.607 439 E HN 0.692 nan 8.360 nan 0.000 0.431 440 Y N 0.977 121.200 120.300 -0.129 0.000 2.374 440 Y HA 0.354 4.903 4.550 -0.002 0.000 0.322 440 Y C 1.243 177.083 175.900 -0.100 0.000 1.275 440 Y CA -0.043 57.982 58.100 -0.125 0.000 1.307 440 Y CB 1.086 39.458 38.460 -0.147 0.000 1.282 440 Y HN 0.017 nan 8.280 nan 0.000 0.509 441 S N 0.844 116.588 115.700 0.073 0.000 2.646 441 S HA 0.324 4.792 4.470 -0.003 0.000 0.276 441 S C 1.052 175.646 174.600 -0.010 0.000 1.222 441 S CA -0.881 57.320 58.200 0.002 0.000 1.014 441 S CB 1.588 64.773 63.200 -0.025 0.000 0.991 441 S HN 0.827 nan 8.310 nan 0.000 0.533 442 R N 0.680 121.148 120.500 -0.054 0.000 2.103 442 R HA -0.155 4.184 4.340 -0.003 0.000 0.242 442 R C 1.499 177.725 176.300 -0.124 0.000 1.142 442 R CA 2.051 58.087 56.100 -0.105 0.000 0.960 442 R CB -0.468 29.744 30.300 -0.148 0.000 0.858 442 R HN 0.808 nan 8.270 nan 0.000 0.439 443 E N 0.371 120.512 120.200 -0.099 0.000 2.160 443 E HA -0.179 4.170 4.350 -0.003 0.000 0.195 443 E C 1.491 178.019 176.600 -0.120 0.000 0.991 443 E CA 1.513 57.848 56.400 -0.108 0.000 0.810 443 E CB 0.026 29.690 29.700 -0.059 0.000 0.742 443 E HN 0.515 nan 8.360 nan 0.000 0.466 444 E N -0.719 119.424 120.200 -0.095 0.000 2.435 444 E HA -0.021 4.328 4.350 -0.003 0.000 0.195 444 E C 1.014 177.481 176.600 -0.221 0.000 1.029 444 E CA 0.166 56.491 56.400 -0.124 0.000 0.865 444 E CB 0.319 30.001 29.700 -0.030 0.000 0.833 444 E HN 0.177 nan 8.360 nan 0.000 0.510 445 I N 0.216 120.689 120.570 -0.161 0.000 3.194 445 I HA 0.047 4.216 4.170 -0.003 0.000 0.271 445 I C 0.934 176.994 176.117 -0.095 0.000 1.150 445 I CA 0.282 61.519 61.300 -0.105 0.000 1.440 445 I CB -0.528 37.486 38.000 0.025 0.000 1.276 445 I HN 0.005 nan 8.210 nan 0.000 0.457 446 L N 1.303 122.422 121.223 -0.172 0.000 2.514 446 L HA 0.227 4.565 4.340 -0.003 0.000 0.280 446 L C 1.458 178.194 176.870 -0.224 0.000 1.223 446 L CA 1.016 55.717 54.840 -0.233 0.000 0.864 446 L CB -0.311 41.549 42.059 -0.331 0.000 1.118 446 L HN 0.628 nan 8.230 nan 0.000 0.494 447 G N 2.327 111.003 108.800 -0.206 0.000 2.205 447 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.261 447 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.261 447 G C 0.357 175.214 174.900 -0.073 0.000 0.980 447 G CA 0.034 45.042 45.100 -0.154 0.000 0.632 447 G HN 0.617 nan 8.290 nan 0.000 0.533 448 R N -0.180 120.293 120.500 -0.045 0.000 2.873 448 R HA 0.503 4.841 4.340 -0.003 0.000 0.264 448 R C -0.336 175.985 176.300 0.036 0.000 1.026 448 R CA -0.941 55.173 56.100 0.024 0.000 1.002 448 R CB 0.784 31.128 30.300 0.072 0.000 1.174 448 R HN 0.133 nan 8.270 nan 0.000 0.488 449 N N 1.526 120.243 118.700 0.027 0.000 2.514 449 N HA 0.014 4.753 4.740 -0.003 0.000 0.277 449 N C 0.238 175.621 175.510 -0.212 0.000 1.126 449 N CA 0.074 53.086 53.050 -0.064 0.000 0.978 449 N CB 1.293 39.742 38.487 -0.063 0.000 1.106 449 N HN 0.560 nan 8.380 nan 0.000 0.461 450 M N 3.692 123.050 119.600 -0.403 0.000 2.659 450 M HA 0.002 4.481 4.480 -0.003 0.000 0.243 450 M C 1.782 177.489 176.300 -0.988 0.000 1.111 450 M CA 0.568 55.337 55.300 -0.886 0.000 1.070 450 M CB 0.066 32.365 32.600 -0.501 0.000 1.525 450 M HN 0.541 nan 8.290 nan 0.000 0.517 451 R N 0.228 120.385 120.500 -0.570 0.000 2.241 451 R HA -0.165 4.174 4.340 -0.003 0.000 0.224 451 R C 1.485 177.602 176.300 -0.304 0.000 1.101 451 R CA 1.655 57.540 56.100 -0.358 0.000 0.995 451 R CB -1.479 28.709 30.300 -0.186 0.000 0.870 451 R HN 0.586 nan 8.270 nan 0.000 0.463 452 F N 0.184 120.080 119.950 -0.090 0.000 2.408 452 F HA 0.059 4.584 4.527 -0.003 0.000 0.300 452 F C 1.578 177.361 175.800 -0.029 0.000 1.090 452 F CA 0.383 58.336 58.000 -0.079 0.000 1.427 452 F CB -0.359 38.560 39.000 -0.135 0.000 1.070 452 F HN -0.123 nan 8.300 nan 0.000 0.549 453 L N 0.147 121.318 121.223 -0.086 0.000 2.275 453 L HA -0.069 4.270 4.340 -0.003 0.000 0.215 453 L C 1.128 178.031 176.870 0.055 0.000 1.119 453 L CA 0.660 55.547 54.840 0.079 0.000 0.790 453 L CB -0.673 41.349 42.059 -0.061 0.000 0.919 453 L HN 0.287 nan 8.230 nan 0.000 0.443 454 Q N -0.729 119.050 119.800 -0.034 0.000 2.368 454 Q HA 0.476 4.814 4.340 -0.003 0.000 0.237 454 Q C 0.253 176.236 176.000 -0.030 0.000 0.987 454 Q CA 0.295 56.087 55.803 -0.019 0.000 0.896 454 Q CB 1.226 29.913 28.738 -0.085 0.000 1.241 454 Q HN 0.193 nan 8.270 nan 0.000 0.485 455 G N -0.059 108.716 108.800 -0.042 0.000 2.706 455 G HA2 0.305 4.264 3.960 -0.003 0.000 0.307 455 G HA3 0.305 4.264 3.960 -0.003 0.000 0.307 455 G C -2.393 172.397 174.900 -0.184 0.000 1.307 455 G CA -0.908 43.955 45.100 -0.395 0.000 0.790 455 G HN 0.354 nan 8.290 nan 0.000 0.503 456 P HA -0.060 nan 4.420 nan 0.000 0.215 456 P C 1.153 178.459 177.300 0.009 0.000 1.163 456 P CA 1.459 64.505 63.100 -0.090 0.000 0.894 456 P CB 0.217 31.865 31.700 -0.088 0.000 0.791 457 E N -1.631 118.636 120.200 0.113 0.000 2.489 457 E HA 0.039 4.388 4.350 -0.003 0.000 0.193 457 E C 0.003 176.583 176.600 -0.033 0.000 1.057 457 E CA 0.144 56.569 56.400 0.042 0.000 0.866 457 E CB -0.373 29.340 29.700 0.022 0.000 0.916 457 E HN 0.233 nan 8.360 nan 0.000 0.500 458 T N 1.948 116.500 114.554 -0.003 0.000 2.888 458 T HA -0.037 4.312 4.350 -0.003 0.000 0.301 458 T C 0.008 174.672 174.700 -0.060 0.000 1.001 458 T CA -0.101 61.950 62.100 -0.082 0.000 1.147 458 T CB 0.685 69.519 68.868 -0.057 0.000 0.931 458 T HN -0.009 nan 8.240 nan 0.000 0.541 459 D N 2.426 122.788 120.400 -0.064 0.000 2.342 459 D HA 0.049 4.687 4.640 -0.003 0.000 0.260 459 D C 1.191 177.482 176.300 -0.014 0.000 1.278 459 D CA -0.140 53.852 54.000 -0.013 0.000 0.910 459 D CB 0.498 41.316 40.800 0.030 0.000 1.079 459 D HN 0.429 nan 8.370 nan 0.000 0.496 460 R N 2.757 123.249 120.500 -0.013 0.000 2.189 460 R HA -0.091 4.247 4.340 -0.003 0.000 0.223 460 R C 1.899 178.196 176.300 -0.005 0.000 1.092 460 R CA 1.004 57.094 56.100 -0.016 0.000 0.989 460 R CB 0.065 30.355 30.300 -0.017 0.000 0.876 460 R HN 0.437 nan 8.270 nan 0.000 0.457 461 A N 0.582 123.407 122.820 0.008 0.000 1.902 461 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 461 A C 2.100 179.697 177.584 0.022 0.000 1.181 461 A CA 1.763 53.810 52.037 0.017 0.000 0.623 461 A CB -0.636 18.380 19.000 0.028 0.000 0.818 461 A HN 0.224 nan 8.150 nan 0.000 0.443 462 T N -0.239 114.331 114.554 0.027 0.000 2.821 462 T HA -0.101 4.247 4.350 -0.003 0.000 0.267 462 T C 1.849 176.562 174.700 0.021 0.000 1.046 462 T CA 1.475 63.597 62.100 0.036 0.000 1.139 462 T CB -0.428 68.468 68.868 0.047 0.000 0.871 462 T HN 0.160 nan 8.240 nan 0.000 0.454 463 V N 1.492 121.402 119.914 -0.006 0.000 2.407 463 V HA -0.191 3.928 4.120 -0.003 0.000 0.248 463 V C 2.623 178.707 176.094 -0.017 0.000 1.055 463 V CA 1.597 63.882 62.300 -0.026 0.000 1.049 463 V CB -0.609 31.184 31.823 -0.051 0.000 0.662 463 V HN 0.380 nan 8.190 nan 0.000 0.455 464 R N 0.046 120.540 120.500 -0.010 0.000 2.105 464 R HA -0.167 4.171 4.340 -0.003 0.000 0.239 464 R C 2.416 178.716 176.300 -0.000 0.000 1.135 464 R CA 1.492 57.588 56.100 -0.008 0.000 0.967 464 R CB -0.305 29.993 30.300 -0.002 0.000 0.861 464 R HN 0.524 nan 8.270 nan 0.000 0.442 465 K N 0.334 120.742 120.400 0.013 0.000 2.103 465 K HA -0.142 4.176 4.320 -0.003 0.000 0.207 465 K C 2.049 178.659 176.600 0.017 0.000 1.048 465 K CA 1.371 57.670 56.287 0.021 0.000 0.930 465 K CB -0.166 32.355 32.500 0.037 0.000 0.716 465 K HN 0.202 nan 8.250 nan 0.000 0.444 466 I N 0.681 121.267 120.570 0.027 0.000 2.142 466 I HA -0.271 3.897 4.170 -0.003 0.000 0.240 466 I C 2.760 178.858 176.117 -0.032 0.000 1.078 466 I CA 1.065 62.384 61.300 0.033 0.000 1.343 466 I CB -0.330 37.716 38.000 0.076 0.000 1.046 466 I HN 0.174 nan 8.210 nan 0.000 0.405 467 R N 1.148 121.623 120.500 -0.041 0.000 2.091 467 R HA -0.217 4.122 4.340 -0.003 0.000 0.238 467 R C 1.805 178.073 176.300 -0.053 0.000 1.136 467 R CA 2.216 58.279 56.100 -0.062 0.000 0.959 467 R CB -0.340 29.931 30.300 -0.047 0.000 0.856 467 R HN 0.333 nan 8.270 nan 0.000 0.437 468 D N 0.269 120.652 120.400 -0.028 0.000 2.097 468 D HA -0.131 4.507 4.640 -0.003 0.000 0.195 468 D C 1.781 178.073 176.300 -0.012 0.000 0.989 468 D CA 1.596 55.587 54.000 -0.014 0.000 0.827 468 D CB -0.372 40.427 40.800 -0.001 0.000 0.966 468 D HN 0.366 nan 8.370 nan 0.000 0.456 469 A N 0.748 123.557 122.820 -0.019 0.000 1.883 469 A HA -0.170 4.149 4.320 -0.003 0.000 0.217 469 A C 2.409 179.979 177.584 -0.023 0.000 1.186 469 A CA 1.101 53.132 52.037 -0.011 0.000 0.624 469 A CB -0.813 18.173 19.000 -0.023 0.000 0.822 469 A HN 0.203 nan 8.150 nan 0.000 0.444 470 I N -0.047 120.436 120.570 -0.144 0.000 2.127 470 I HA -0.275 3.894 4.170 -0.003 0.000 0.241 470 I C 1.973 178.060 176.117 -0.051 0.000 1.075 470 I CA 1.668 62.774 61.300 -0.325 0.000 1.334 470 I CB -0.529 37.173 38.000 -0.497 0.000 1.040 470 I HN 0.251 nan 8.210 nan 0.000 0.405 471 D N 0.814 121.195 120.400 -0.032 0.000 2.123 471 D HA -0.186 4.452 4.640 -0.003 0.000 0.196 471 D C 1.585 177.920 176.300 0.058 0.000 0.992 471 D CA 1.466 55.479 54.000 0.021 0.000 0.833 471 D CB -0.574 40.229 40.800 0.004 0.000 0.954 471 D HN 0.459 nan 8.370 nan 0.000 0.455 472 N N 0.289 119.023 118.700 0.056 0.000 2.398 472 N HA 0.024 4.762 4.740 -0.003 0.000 0.188 472 N C -0.445 175.123 175.510 0.097 0.000 1.122 472 N CA -0.065 53.023 53.050 0.063 0.000 0.866 472 N CB 0.205 38.718 38.487 0.042 0.000 0.970 472 N HN 0.074 nan 8.380 nan 0.000 0.462 473 Q N 0.067 119.974 119.800 0.179 0.000 2.451 473 Q HA -0.179 4.159 4.340 -0.003 0.000 0.305 473 Q C -0.655 175.440 176.000 0.160 0.000 1.345 473 Q CA 0.796 56.747 55.803 0.246 0.000 0.854 473 Q CB -2.159 26.652 28.738 0.123 0.000 1.162 473 Q HN 0.507 nan 8.270 nan 0.000 0.440 474 T N -3.606 111.047 114.554 0.166 0.000 2.887 474 T HA 0.573 4.922 4.350 -0.003 0.000 0.292 474 T C -0.156 174.599 174.700 0.092 0.000 1.087 474 T CA -0.908 61.251 62.100 0.099 0.000 1.009 474 T CB 2.250 71.153 68.868 0.057 0.000 1.203 474 T HN 0.329 nan 8.240 nan 0.000 0.518 475 E N 0.086 120.310 120.200 0.041 0.000 2.349 475 E HA 0.642 4.990 4.350 -0.003 0.000 0.265 475 E C -1.003 175.567 176.600 -0.050 0.000 1.064 475 E CA -0.975 55.406 56.400 -0.033 0.000 0.886 475 E CB 1.567 31.275 29.700 0.013 0.000 1.036 475 E HN 0.511 nan 8.360 nan 0.000 0.413 476 V N 1.449 121.265 119.914 -0.164 0.000 3.178 476 V HA 0.450 4.568 4.120 -0.003 0.000 0.302 476 V C -1.550 174.479 176.094 -0.109 0.000 1.262 476 V CA -0.346 61.905 62.300 -0.081 0.000 1.030 476 V CB 2.852 34.643 31.823 -0.052 0.000 1.074 476 V HN 0.948 nan 8.190 nan 0.000 0.438 477 T N 4.116 118.687 114.554 0.028 0.000 2.928 477 T HA 0.748 5.097 4.350 -0.003 0.000 0.296 477 T C -0.820 173.925 174.700 0.076 0.000 1.000 477 T CA -0.282 61.861 62.100 0.071 0.000 0.989 477 T CB 1.372 70.333 68.868 0.155 0.000 1.005 477 T HN 1.284 nan 8.240 nan 0.000 0.442 478 V N 1.003 120.983 119.914 0.110 0.000 3.182 478 V HA 0.745 4.863 4.120 -0.003 0.000 0.308 478 V C -1.752 174.432 176.094 0.150 0.000 1.240 478 V CA -1.253 61.124 62.300 0.127 0.000 1.063 478 V CB 2.235 34.144 31.823 0.144 0.000 1.076 478 V HN 0.789 nan 8.190 nan 0.000 0.446 479 Q N 1.774 121.635 119.800 0.102 0.000 2.340 479 Q HA 0.868 5.206 4.340 -0.003 0.000 0.268 479 Q C -1.114 174.998 176.000 0.187 0.000 1.031 479 Q CA -0.651 55.223 55.803 0.118 0.000 0.804 479 Q CB 2.632 31.303 28.738 -0.111 0.000 1.286 479 Q HN 0.889 nan 8.270 nan 0.000 0.448 480 L N -1.430 119.884 121.223 0.150 0.000 2.540 480 L HA 0.645 4.984 4.340 -0.003 0.000 0.256 480 L C -1.189 175.377 176.870 -0.506 0.000 1.001 480 L CA -1.343 53.425 54.840 -0.120 0.000 0.843 480 L CB 1.378 43.374 42.059 -0.106 0.000 1.436 480 L HN 0.428 nan 8.230 nan 0.000 0.410 481 I N 2.164 122.224 120.570 -0.850 0.000 2.496 481 I HA 0.289 4.458 4.170 -0.003 0.000 0.285 481 I C -0.134 175.539 176.117 -0.738 0.000 1.080 481 I CA 0.370 61.059 61.300 -1.018 0.000 1.404 481 I CB 0.527 37.943 38.000 -0.974 0.000 1.403 481 I HN 0.788 nan 8.210 nan 0.000 0.539 482 N N 4.670 122.754 118.700 -1.027 0.000 2.469 482 N HA 0.575 5.314 4.740 -0.003 0.000 0.286 482 N C -1.638 173.242 175.510 -1.051 0.000 1.275 482 N CA -0.633 51.883 53.050 -0.891 0.000 0.790 482 N CB 2.245 40.128 38.487 -1.006 0.000 1.446 482 N HN 0.279 nan 8.380 nan 0.000 0.501 483 Y N -0.133 119.970 120.300 -0.329 0.000 2.477 483 Y HA 0.275 4.823 4.550 -0.003 0.000 0.347 483 Y C 0.723 176.781 175.900 0.264 0.000 0.981 483 Y CA -0.873 57.220 58.100 -0.012 0.000 1.033 483 Y CB 1.638 40.087 38.460 -0.017 0.000 1.245 483 Y HN 0.465 nan 8.280 nan 0.000 0.455 484 T N -1.977 112.825 114.554 0.413 0.000 2.732 484 T HA 0.162 4.511 4.350 -0.003 0.000 0.287 484 T C 1.281 176.030 174.700 0.082 0.000 0.993 484 T CA -0.566 61.672 62.100 0.229 0.000 0.966 484 T CB 0.910 69.811 68.868 0.054 0.000 1.047 484 T HN 0.790 nan 8.240 nan 0.000 0.527 485 K N 0.065 120.287 120.400 -0.295 0.000 2.152 485 K HA -0.128 4.190 4.320 -0.003 0.000 0.206 485 K C 2.161 178.641 176.600 -0.201 0.000 1.048 485 K CA 1.659 57.625 56.287 -0.534 0.000 0.933 485 K CB -0.489 31.353 32.500 -1.096 0.000 0.721 485 K HN 0.728 nan 8.250 nan 0.000 0.447 486 S N -1.400 114.219 115.700 -0.136 0.000 2.593 486 S HA 0.157 4.625 4.470 -0.003 0.000 0.217 486 S C 1.126 175.728 174.600 0.003 0.000 0.966 486 S CA 0.342 58.500 58.200 -0.070 0.000 0.914 486 S CB 0.469 63.626 63.200 -0.072 0.000 0.776 486 S HN 0.525 nan 8.310 nan 0.000 0.523 487 G N 1.083 109.923 108.800 0.067 0.000 2.157 487 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.239 487 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.239 487 G C -0.063 174.977 174.900 0.233 0.000 0.982 487 G CA 0.071 45.263 45.100 0.154 0.000 0.650 487 G HN 0.685 nan 8.290 nan 0.000 0.527 488 K N 1.320 121.811 120.400 0.151 0.000 2.416 488 K HA 0.346 4.664 4.320 -0.003 0.000 0.283 488 K C 0.662 177.318 176.600 0.094 0.000 1.037 488 K CA -0.129 56.224 56.287 0.109 0.000 0.995 488 K CB 0.228 32.767 32.500 0.065 0.000 0.938 488 K HN 0.248 nan 8.250 nan 0.000 0.475 489 K N 4.101 124.472 120.400 -0.048 0.000 2.270 489 K HA 0.199 4.518 4.320 -0.003 0.000 0.276 489 K C -0.484 176.067 176.600 -0.083 0.000 1.023 489 K CA -0.258 55.820 56.287 -0.348 0.000 0.955 489 K CB 0.434 32.703 32.500 -0.384 0.000 0.975 489 K HN 0.433 nan 8.250 nan 0.000 0.471 490 F N -1.135 118.601 119.950 -0.358 0.000 2.631 490 F HA 0.446 4.971 4.527 -0.003 0.000 0.308 490 F C -1.507 174.149 175.800 -0.241 0.000 1.097 490 F CA -1.585 56.303 58.000 -0.187 0.000 0.952 490 F CB 0.517 39.465 39.000 -0.087 0.000 1.307 490 F HN 0.398 nan 8.300 nan 0.000 0.450 491 W N 2.326 123.645 121.300 0.031 0.000 2.272 491 W HA 0.427 5.086 4.660 -0.003 0.000 0.318 491 W C -0.006 176.571 176.519 0.098 0.000 1.255 491 W CA 0.106 57.431 57.345 -0.034 0.000 1.200 491 W CB 1.000 30.463 29.460 0.004 0.000 1.170 491 W HN 0.574 nan 8.180 nan 0.000 0.549 492 N N 3.995 122.839 118.700 0.240 0.000 2.524 492 N HA 0.177 4.915 4.740 -0.003 0.000 0.261 492 N C -1.897 173.782 175.510 0.281 0.000 0.998 492 N CA -0.698 52.514 53.050 0.270 0.000 0.915 492 N CB 0.918 39.469 38.487 0.108 0.000 1.187 492 N HN 0.363 nan 8.380 nan 0.000 0.507 493 L N 5.228 126.619 121.223 0.279 0.000 2.295 493 L HA 0.503 4.842 4.340 -0.003 0.000 0.288 493 L C -1.342 175.711 176.870 0.305 0.000 1.079 493 L CA -0.309 54.671 54.840 0.233 0.000 0.830 493 L CB -0.554 41.600 42.059 0.159 0.000 1.200 493 L HN 0.410 nan 8.230 nan 0.000 0.438 494 F N 5.169 125.198 119.950 0.131 0.000 2.444 494 F HA 0.471 4.997 4.527 -0.003 0.000 0.342 494 F C -0.927 174.970 175.800 0.162 0.000 1.121 494 F CA -0.617 57.468 58.000 0.141 0.000 0.997 494 F CB 0.898 39.957 39.000 0.098 0.000 1.130 494 F HN 0.683 nan 8.300 nan 0.000 0.454 495 H N 6.218 124.964 119.070 -0.540 0.000 2.489 495 H HA 0.635 5.190 4.556 -0.003 0.000 0.343 495 H C -1.849 173.003 175.328 -0.793 0.000 1.086 495 H CA -0.728 54.982 56.048 -0.563 0.000 1.198 495 H CB 1.691 31.326 29.762 -0.211 0.000 1.490 495 H HN 0.878 nan 8.280 nan 0.000 0.504 496 L N 5.190 125.659 121.223 -1.256 0.000 2.362 496 L HA 0.515 4.854 4.340 -0.003 0.000 0.271 496 L C -1.602 174.895 176.870 -0.622 0.000 1.002 496 L CA -0.420 53.963 54.840 -0.761 0.000 0.818 496 L CB 1.517 43.279 42.059 -0.495 0.000 1.298 496 L HN 0.923 nan 8.230 nan 0.000 0.420 497 Q N 3.476 123.163 119.800 -0.188 0.000 2.386 497 Q HA 0.590 4.928 4.340 -0.003 0.000 0.274 497 Q C -2.968 173.081 176.000 0.081 0.000 1.011 497 Q CA -2.029 53.758 55.803 -0.028 0.000 0.867 497 Q CB 1.943 30.673 28.738 -0.013 0.000 1.409 497 Q HN 0.310 nan 8.270 nan 0.000 0.395 498 P HA 0.107 nan 4.420 nan 0.000 0.271 498 P C -1.051 176.151 177.300 -0.164 0.000 1.218 498 P CA -0.181 62.731 63.100 -0.312 0.000 0.780 498 P CB 0.541 32.059 31.700 -0.304 0.000 0.901 499 M N 3.088 122.581 119.600 -0.179 0.000 2.181 499 M HA 0.379 4.858 4.480 -0.003 0.000 0.323 499 M C -0.601 175.620 176.300 -0.132 0.000 1.004 499 M CA -0.504 54.749 55.300 -0.077 0.000 0.941 499 M CB 1.211 33.838 32.600 0.044 0.000 1.579 499 M HN 0.239 nan 8.290 nan 0.000 0.427 500 R N 2.129 122.566 120.500 -0.105 0.000 2.598 500 R HA 0.417 4.755 4.340 -0.003 0.000 0.279 500 R C -0.644 175.598 176.300 -0.098 0.000 0.984 500 R CA -0.853 55.176 56.100 -0.118 0.000 0.999 500 R CB 1.091 31.336 30.300 -0.092 0.000 1.114 500 R HN 0.682 nan 8.270 nan 0.000 0.493 501 D N 0.485 120.818 120.400 -0.112 0.000 2.478 501 D HA -0.014 4.625 4.640 -0.003 0.000 0.269 501 D C 0.633 176.896 176.300 -0.062 0.000 1.232 501 D CA -0.342 53.605 54.000 -0.089 0.000 1.059 501 D CB 0.463 41.198 40.800 -0.108 0.000 1.104 501 D HN 0.411 nan 8.370 nan 0.000 0.566 502 Q N -0.582 119.189 119.800 -0.049 0.000 2.061 502 Q HA -0.150 4.188 4.340 -0.003 0.000 0.204 502 Q C 1.078 177.057 176.000 -0.035 0.000 0.984 502 Q CA 1.256 57.038 55.803 -0.036 0.000 0.846 502 Q CB -0.225 28.496 28.738 -0.028 0.000 0.902 502 Q HN 0.450 nan 8.270 nan 0.000 0.421 503 K N 0.099 120.476 120.400 -0.039 0.000 2.706 503 K HA 0.055 4.373 4.320 -0.003 0.000 0.217 503 K C 0.757 177.333 176.600 -0.040 0.000 1.019 503 K CA 0.416 56.682 56.287 -0.035 0.000 1.181 503 K CB -0.114 32.367 32.500 -0.033 0.000 0.940 503 K HN 0.431 nan 8.250 nan 0.000 0.491 504 G N 1.748 110.520 108.800 -0.045 0.000 2.205 504 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.269 504 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.269 504 G C -0.158 174.705 174.900 -0.062 0.000 0.977 504 G CA 0.512 45.583 45.100 -0.048 0.000 0.652 504 G HN 0.397 nan 8.290 nan 0.000 0.539 505 D N -0.045 120.313 120.400 -0.070 0.000 2.372 505 D HA 0.398 5.036 4.640 -0.003 0.000 0.243 505 D C 0.836 177.059 176.300 -0.128 0.000 1.121 505 D CA -0.315 53.633 54.000 -0.085 0.000 0.898 505 D CB 1.482 42.235 40.800 -0.079 0.000 1.202 505 D HN 0.086 nan 8.370 nan 0.000 0.428 506 V N 2.372 122.196 119.914 -0.150 0.000 2.521 506 V HA -0.034 4.085 4.120 -0.003 0.000 0.286 506 V C 1.416 177.349 176.094 -0.269 0.000 1.034 506 V CA 0.453 62.611 62.300 -0.238 0.000 1.045 506 V CB 1.102 32.747 31.823 -0.297 0.000 0.974 506 V HN 0.555 nan 8.190 nan 0.000 0.480 507 Q N 4.001 123.594 119.800 -0.345 0.000 2.387 507 Q HA 0.143 4.481 4.340 -0.003 0.000 0.208 507 Q C -0.515 175.104 176.000 -0.635 0.000 0.935 507 Q CA 0.639 56.118 55.803 -0.539 0.000 0.891 507 Q CB 0.536 28.861 28.738 -0.687 0.000 1.007 507 Q HN 0.713 nan 8.270 nan 0.000 0.548 508 Y N -1.632 118.582 120.300 -0.143 0.000 2.638 508 Y HA 0.453 5.002 4.550 -0.002 0.000 0.339 508 Y C -1.158 174.581 175.900 -0.269 0.000 1.084 508 Y CA -1.410 56.641 58.100 -0.083 0.000 1.068 508 Y CB 1.253 39.724 38.460 0.020 0.000 1.294 508 Y HN -0.087 nan 8.280 nan 0.000 0.480 509 F N 1.584 121.666 119.950 0.220 0.000 2.469 509 F HA 0.606 5.131 4.527 -0.003 0.000 0.332 509 F C -0.289 175.579 175.800 0.114 0.000 1.103 509 F CA -0.684 57.387 58.000 0.118 0.000 0.979 509 F CB 1.146 40.192 39.000 0.077 0.000 1.137 509 F HN 0.109 nan 8.300 nan 0.000 0.463 510 I N 2.145 122.861 120.570 0.243 0.000 2.359 510 I HA 0.587 4.756 4.170 -0.003 0.000 0.294 510 I C 0.250 176.466 176.117 0.166 0.000 0.987 510 I CA -0.417 60.992 61.300 0.182 0.000 1.225 510 I CB 1.574 39.633 38.000 0.098 0.000 1.366 510 I HN 0.690 nan 8.210 nan 0.000 0.466 511 G N 5.394 114.332 108.800 0.230 0.000 2.666 511 G HA2 0.626 4.584 3.960 -0.003 0.000 0.303 511 G HA3 0.626 4.584 3.960 -0.003 0.000 0.303 511 G C -1.336 173.787 174.900 0.372 0.000 1.412 511 G CA -0.321 44.955 45.100 0.293 0.000 0.979 511 G HN 0.328 nan 8.290 nan 0.000 0.507 512 V N 2.235 122.331 119.914 0.304 0.000 2.487 512 V HA 0.454 4.572 4.120 -0.003 0.000 0.298 512 V C -0.710 175.648 176.094 0.441 0.000 1.028 512 V CA -0.851 61.660 62.300 0.351 0.000 0.860 512 V CB 1.590 33.547 31.823 0.224 0.000 0.991 512 V HN 0.748 nan 8.190 nan 0.000 0.427 513 Q N 3.856 123.928 119.800 0.454 0.000 2.322 513 Q HA 0.660 4.998 4.340 -0.003 0.000 0.265 513 Q C -0.925 175.258 176.000 0.305 0.000 0.985 513 Q CA -0.378 55.686 55.803 0.435 0.000 0.849 513 Q CB 2.152 31.167 28.738 0.462 0.000 1.274 513 Q HN 0.605 nan 8.270 nan 0.000 0.449 514 L N 4.207 125.591 121.223 0.268 0.000 2.295 514 L HA 0.430 4.768 4.340 -0.003 0.000 0.281 514 L C -1.111 175.887 176.870 0.214 0.000 1.018 514 L CA -0.499 54.459 54.840 0.196 0.000 0.841 514 L CB 0.722 42.873 42.059 0.153 0.000 1.218 514 L HN 0.652 nan 8.230 nan 0.000 0.424 515 D N 3.007 123.516 120.400 0.181 0.000 2.225 515 D HA 0.687 5.325 4.640 -0.003 0.000 0.249 515 D C -0.099 176.310 176.300 0.182 0.000 1.052 515 D CA -0.323 53.810 54.000 0.222 0.000 0.909 515 D CB 2.304 43.123 40.800 0.033 0.000 1.186 515 D HN 0.629 nan 8.370 nan 0.000 0.431 516 G N -0.761 108.194 108.800 0.259 0.000 2.663 516 G HA2 0.405 4.363 3.960 -0.003 0.000 0.299 516 G HA3 0.405 4.363 3.960 -0.003 0.000 0.299 516 G C 0.152 175.215 174.900 0.270 0.000 1.372 516 G CA -0.227 44.993 45.100 0.199 0.000 0.781 516 G HN 0.492 nan 8.290 nan 0.000 0.491 517 T N -2.373 112.304 114.554 0.204 0.000 3.069 517 T HA 0.425 4.773 4.350 -0.003 0.000 0.252 517 T C 0.175 175.044 174.700 0.281 0.000 1.053 517 T CA 0.290 62.537 62.100 0.244 0.000 0.964 517 T CB 0.417 69.371 68.868 0.143 0.000 1.005 517 T HN 0.299 nan 8.240 nan 0.000 0.532 518 E N 0.772 121.029 120.200 0.096 0.000 2.408 518 E HA 0.230 4.578 4.350 -0.003 0.000 0.275 518 E C -1.553 174.592 176.600 -0.758 0.000 0.935 518 E CA -0.722 55.508 56.400 -0.283 0.000 0.775 518 E CB 1.361 30.974 29.700 -0.145 0.000 1.277 518 E HN 0.201 nan 8.360 nan 0.000 0.455 519 H N 2.207 120.403 119.070 -1.456 0.000 3.157 519 H HA 0.194 4.748 4.556 -0.003 0.000 0.260 519 H C -0.213 174.769 175.328 -0.575 0.000 1.232 519 H CA -0.248 54.973 56.048 -1.379 0.000 1.488 519 H CB -0.625 28.174 29.762 -1.605 0.000 1.548 519 H HN 0.258 nan 8.280 nan 0.000 0.487 520 V N 4.484 124.348 119.914 -0.083 0.000 2.924 520 V HA 0.480 4.598 4.120 -0.003 0.000 0.305 520 V C 0.187 176.310 176.094 0.049 0.000 1.073 520 V CA -0.607 61.681 62.300 -0.020 0.000 1.098 520 V CB 1.132 32.944 31.823 -0.018 0.000 1.000 520 V HN 0.625 nan 8.190 nan 0.000 0.484 521 R N 1.312 121.802 120.500 -0.017 0.000 2.869 521 R HA 0.472 4.811 4.340 -0.003 0.000 0.263 521 R C -0.321 175.969 176.300 -0.017 0.000 1.066 521 R CA -0.377 55.709 56.100 -0.023 0.000 0.960 521 R CB 0.643 30.890 30.300 -0.088 0.000 1.221 521 R HN 0.992 nan 8.270 nan 0.000 0.474 522 D N 0.342 120.734 120.400 -0.013 0.000 3.417 522 D HA -0.335 4.304 4.640 -0.003 0.000 0.163 522 D C 1.223 177.519 176.300 -0.007 0.000 1.070 522 D CA 1.968 55.961 54.000 -0.012 0.000 1.047 522 D CB -0.981 39.807 40.800 -0.021 0.000 0.514 522 D HN 0.587 nan 8.370 nan 0.000 0.532 523 A N 0.611 123.426 122.820 -0.009 0.000 1.917 523 A HA -0.011 4.308 4.320 -0.003 0.000 0.219 523 A C 2.347 179.928 177.584 -0.005 0.000 1.182 523 A CA 4.176 56.209 52.037 -0.007 0.000 0.633 523 A CB -1.006 17.989 19.000 -0.008 0.000 0.819 523 A HN 0.786 nan 8.150 nan 0.000 0.448 524 A N -0.503 122.314 122.820 -0.006 0.000 1.902 524 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 524 A C 2.049 179.636 177.584 0.004 0.000 1.181 524 A CA 1.934 53.970 52.037 -0.003 0.000 0.623 524 A CB -0.609 18.386 19.000 -0.008 0.000 0.818 524 A HN 0.712 nan 8.150 nan 0.000 0.443 525 E N -0.290 119.914 120.200 0.007 0.000 2.038 525 E HA -0.275 4.073 4.350 -0.003 0.000 0.195 525 E C 2.307 178.915 176.600 0.013 0.000 1.000 525 E CA 1.461 57.872 56.400 0.018 0.000 0.803 525 E CB -0.224 29.493 29.700 0.029 0.000 0.750 525 E HN 0.585 nan 8.360 nan 0.000 0.448 526 R N 0.516 121.019 120.500 0.006 0.000 2.083 526 R HA -0.217 4.121 4.340 -0.003 0.000 0.237 526 R C 2.118 178.415 176.300 -0.004 0.000 1.137 526 R CA 2.108 58.208 56.100 0.000 0.000 0.951 526 R CB -0.159 30.140 30.300 -0.002 0.000 0.851 526 R HN 0.247 nan 8.270 nan 0.000 0.434 527 E N -0.889 119.310 120.200 -0.002 0.000 2.077 527 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 527 E C 1.916 178.515 176.600 -0.001 0.000 0.989 527 E CA 1.207 57.605 56.400 -0.003 0.000 0.800 527 E CB -0.273 29.427 29.700 -0.000 0.000 0.746 527 E HN 0.619 nan 8.360 nan 0.000 0.452 528 G N 0.603 109.408 108.800 0.008 0.000 2.440 528 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.218 528 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.218 528 G C 1.714 176.617 174.900 0.005 0.000 1.154 528 G CA 0.854 45.965 45.100 0.018 0.000 0.767 528 G HN 0.145 nan 8.290 nan 0.000 0.552 529 V N 0.956 120.866 119.914 -0.006 0.000 2.358 529 V HA -0.168 3.951 4.120 -0.003 0.000 0.246 529 V C 2.897 178.944 176.094 -0.079 0.000 1.047 529 V CA 1.990 64.268 62.300 -0.037 0.000 1.035 529 V CB -0.349 31.459 31.823 -0.025 0.000 0.658 529 V HN 0.383 nan 8.190 nan 0.000 0.452 530 M N -1.042 118.525 119.600 -0.055 0.000 2.175 530 M HA -0.149 4.329 4.480 -0.003 0.000 0.264 530 M C 2.192 178.454 176.300 -0.063 0.000 1.063 530 M CA 1.554 56.816 55.300 -0.063 0.000 1.119 530 M CB -0.452 32.124 32.600 -0.039 0.000 1.377 530 M HN 0.333 nan 8.290 nan 0.000 0.415 531 L N 1.661 122.861 121.223 -0.040 0.000 1.994 531 L HA -0.155 4.184 4.340 -0.003 0.000 0.208 531 L C 2.283 179.132 176.870 -0.036 0.000 1.071 531 L CA 1.861 56.686 54.840 -0.026 0.000 0.745 531 L CB -0.840 41.219 42.059 -0.000 0.000 0.892 531 L HN 0.392 nan 8.230 nan 0.000 0.431 532 I N -3.547 116.999 120.570 -0.039 0.000 2.394 532 I HA -0.224 3.945 4.170 -0.003 0.000 0.251 532 I C 2.263 178.306 176.117 -0.125 0.000 1.136 532 I CA 1.215 62.496 61.300 -0.032 0.000 1.425 532 I CB -0.694 37.320 38.000 0.023 0.000 1.079 532 I HN 0.181 nan 8.210 nan 0.000 0.425 533 K N 1.475 121.727 120.400 -0.246 0.000 2.057 533 K HA -0.197 4.121 4.320 -0.003 0.000 0.207 533 K C 2.195 178.700 176.600 -0.158 0.000 1.049 533 K CA 1.661 57.745 56.287 -0.338 0.000 0.931 533 K CB -0.133 32.158 32.500 -0.349 0.000 0.714 533 K HN 0.151 nan 8.250 nan 0.000 0.440 534 K N 0.908 121.243 120.400 -0.107 0.000 2.026 534 K HA -0.096 4.222 4.320 -0.003 0.000 0.208 534 K C 1.889 178.448 176.600 -0.069 0.000 1.048 534 K CA 1.942 58.186 56.287 -0.072 0.000 0.929 534 K CB -0.581 31.888 32.500 -0.052 0.000 0.713 534 K HN -0.013 nan 8.250 nan 0.000 0.439 535 T N 0.506 115.022 114.554 -0.063 0.000 2.720 535 T HA -0.146 4.202 4.350 -0.003 0.000 0.268 535 T C 1.805 176.437 174.700 -0.113 0.000 1.037 535 T CA 1.504 63.559 62.100 -0.075 0.000 1.144 535 T CB -0.566 68.282 68.868 -0.033 0.000 0.864 535 T HN 0.402 nan 8.240 nan 0.000 0.444 536 A N 1.741 124.521 122.820 -0.067 0.000 1.908 536 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 536 A C 2.325 179.871 177.584 -0.064 0.000 1.181 536 A CA 1.383 53.399 52.037 -0.035 0.000 0.627 536 A CB -0.413 18.650 19.000 0.105 0.000 0.818 536 A HN 0.341 nan 8.150 nan 0.000 0.445 537 E N 0.451 120.616 120.200 -0.059 0.000 2.077 537 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 537 E C 1.752 178.306 176.600 -0.077 0.000 0.989 537 E CA 1.148 57.515 56.400 -0.054 0.000 0.800 537 E CB -0.488 29.184 29.700 -0.046 0.000 0.746 537 E HN 0.591 nan 8.360 nan 0.000 0.452 538 N N 0.894 119.535 118.700 -0.098 0.000 2.120 538 N HA -0.113 4.625 4.740 -0.003 0.000 0.188 538 N C 2.099 177.511 175.510 -0.164 0.000 1.024 538 N CA 0.795 53.777 53.050 -0.113 0.000 0.852 538 N CB -0.321 38.099 38.487 -0.111 0.000 1.003 538 N HN 0.235 nan 8.380 nan 0.000 0.424 539 I N 0.989 121.410 120.570 -0.247 0.000 2.202 539 I HA -0.228 3.940 4.170 -0.003 0.000 0.242 539 I C 2.246 178.250 176.117 -0.189 0.000 1.091 539 I CA 1.092 62.184 61.300 -0.347 0.000 1.368 539 I CB -0.307 37.364 38.000 -0.549 0.000 1.058 539 I HN 0.116 nan 8.210 nan 0.000 0.410 540 D N 1.085 121.415 120.400 -0.118 0.000 2.106 540 D HA -0.236 4.402 4.640 -0.003 0.000 0.191 540 D C 1.950 178.221 176.300 -0.049 0.000 0.997 540 D CA 1.577 55.544 54.000 -0.056 0.000 0.834 540 D CB 0.059 40.839 40.800 -0.032 0.000 0.956 540 D HN 0.247 nan 8.370 nan 0.000 0.448 541 E N 0.546 120.712 120.200 -0.057 0.000 2.058 541 E HA -0.153 4.196 4.350 -0.003 0.000 0.194 541 E C 2.124 178.695 176.600 -0.049 0.000 0.997 541 E CA 1.083 57.456 56.400 -0.045 0.000 0.801 541 E CB -0.579 29.095 29.700 -0.044 0.000 0.746 541 E HN 0.398 nan 8.360 nan 0.000 0.450 542 A N 1.314 124.088 122.820 -0.076 0.000 1.933 542 A HA -0.065 4.254 4.320 -0.003 0.000 0.218 542 A C 2.374 179.910 177.584 -0.079 0.000 1.175 542 A CA 2.001 53.991 52.037 -0.078 0.000 0.628 542 A CB -0.496 18.440 19.000 -0.107 0.000 0.814 542 A HN 0.260 nan 8.150 nan 0.000 0.444 543 A N -0.288 122.478 122.820 -0.091 0.000 2.067 543 A HA -0.081 4.237 4.320 -0.003 0.000 0.219 543 A C 1.958 179.547 177.584 0.009 0.000 1.158 543 A CA 1.533 53.524 52.037 -0.075 0.000 0.661 543 A CB -0.384 18.571 19.000 -0.075 0.000 0.801 543 A HN 0.546 nan 8.150 nan 0.000 0.452 544 K N -0.112 120.296 120.400 0.014 0.000 2.281 544 K HA -0.125 4.194 4.320 -0.003 0.000 0.203 544 K C 0.945 177.565 176.600 0.033 0.000 1.046 544 K CA 1.267 57.575 56.287 0.034 0.000 0.938 544 K CB 0.045 32.552 32.500 0.013 0.000 0.737 544 K HN 0.389 nan 8.250 nan 0.000 0.458 545 E N 0.409 120.618 120.200 0.016 0.000 2.474 545 E HA 0.002 4.350 4.350 -0.003 0.000 0.195 545 E C 0.072 176.691 176.600 0.032 0.000 1.039 545 E CA -0.138 56.275 56.400 0.020 0.000 0.881 545 E CB -0.064 29.641 29.700 0.009 0.000 0.970 545 E HN 0.108 nan 8.360 nan 0.000 0.486 546 L N 2.020 123.263 121.223 0.032 0.000 2.559 546 L HA 0.052 4.390 4.340 -0.003 0.000 0.274 546 L C -0.067 176.867 176.870 0.106 0.000 1.205 546 L CA 0.380 55.253 54.840 0.055 0.000 0.907 546 L CB 0.119 42.194 42.059 0.027 0.000 1.153 546 L HN -0.067 nan 8.230 nan 0.000 0.490 547 I N 5.705 126.347 120.570 0.119 0.000 2.342 547 I HA 0.203 4.371 4.170 -0.003 0.000 0.291 547 I C 0.262 176.480 176.117 0.169 0.000 1.010 547 I CA -0.438 60.932 61.300 0.116 0.000 1.308 547 I CB 0.743 38.805 38.000 0.103 0.000 1.400 547 I HN 0.616 nan 8.210 nan 0.000 0.488 548 K N 6.639 127.090 120.400 0.085 0.000 2.264 548 K HA 0.344 4.663 4.320 -0.003 0.000 0.277 548 K C -1.193 175.374 176.600 -0.054 0.000 1.067 548 K CA -0.421 55.871 56.287 0.007 0.000 0.900 548 K CB 1.065 33.373 32.500 -0.320 0.000 1.124 548 K HN 0.694 nan 8.250 nan 0.000 0.469 549 C N 5.539 124.916 119.300 0.128 0.000 2.319 549 C HA 0.549 5.008 4.460 -0.003 0.000 0.323 549 C C -0.726 174.335 174.990 0.119 0.000 1.277 549 C CA -0.511 58.548 59.018 0.068 0.000 1.517 549 C CB 0.204 28.051 27.740 0.178 0.000 2.206 549 C HN 0.624 nan 8.230 nan 0.000 0.486 550 V N 7.100 126.935 119.914 -0.131 0.000 2.398 550 V HA 0.458 4.576 4.120 -0.003 0.000 0.286 550 V C -0.115 176.064 176.094 0.141 0.000 1.026 550 V CA -0.367 61.936 62.300 0.005 0.000 0.868 550 V CB 1.663 33.334 31.823 -0.254 0.000 0.982 550 V HN 0.704 nan 8.190 nan 0.000 0.443 551 V N 6.299 126.352 119.914 0.233 0.000 2.328 551 V HA 0.580 4.698 4.120 -0.003 0.000 0.278 551 V C -0.029 176.133 176.094 0.113 0.000 1.021 551 V CA -0.427 61.970 62.300 0.162 0.000 0.838 551 V CB 1.424 33.332 31.823 0.141 0.000 0.999 551 V HN 0.747 nan 8.190 nan 0.000 0.447 552 V N 2.079 122.002 119.914 0.015 0.000 3.074 552 V HA 1.167 5.285 4.120 -0.003 0.000 0.314 552 V C 0.061 175.755 176.094 -0.666 0.000 1.117 552 V CA -0.091 62.058 62.300 -0.252 0.000 1.014 552 V CB 1.712 33.470 31.823 -0.108 0.000 1.057 552 V HN 1.421 nan 8.190 nan 0.000 0.438 553 G N 0.789 108.724 108.800 -1.443 0.000 2.353 553 G HA2 0.302 4.260 3.960 -0.003 0.000 0.308 553 G HA3 0.302 4.260 3.960 -0.003 0.000 0.308 553 G C -1.586 172.945 174.900 -0.615 0.000 1.418 553 G CA -0.602 43.644 45.100 -1.423 0.000 0.966 553 G HN 0.974 nan 8.290 nan 0.000 0.638 554 D N -0.092 120.383 120.400 0.124 0.000 2.443 554 D HA 0.421 5.059 4.640 -0.003 0.000 0.234 554 D C 1.394 177.824 176.300 0.218 0.000 1.172 554 D CA 1.433 55.692 54.000 0.431 0.000 0.878 554 D CB 0.478 41.559 40.800 0.468 0.000 1.204 554 D HN 0.822 nan 8.370 nan 0.000 0.453 555 G N 0.056 109.005 108.800 0.250 0.000 2.414 555 G HA2 0.332 4.290 3.960 -0.003 0.000 0.236 555 G HA3 0.332 4.290 3.960 -0.003 0.000 0.236 555 G C 0.791 175.753 174.900 0.104 0.000 1.293 555 G CA 0.171 45.389 45.100 0.197 0.000 0.869 555 G HN 0.976 nan 8.290 nan 0.000 0.556 556 A N 0.215 123.046 122.820 0.019 0.000 3.021 556 A HA -0.223 4.095 4.320 -0.003 0.000 0.257 556 A C 1.907 179.432 177.584 -0.098 0.000 1.277 556 A CA 2.145 54.045 52.037 -0.228 0.000 1.012 556 A CB -2.227 16.534 19.000 -0.397 0.000 1.147 556 A HN 2.231 nan 8.150 nan 0.000 0.861 557 V N -3.502 116.406 119.914 -0.010 0.000 3.041 557 V HA 0.474 4.593 4.120 -0.003 0.000 0.260 557 V C 1.881 177.959 176.094 -0.027 0.000 1.105 557 V CA 1.533 63.833 62.300 -0.001 0.000 1.125 557 V CB -0.362 31.480 31.823 0.032 0.000 0.730 557 V HN 2.523 nan 8.190 nan 0.000 0.479 558 G N 0.111 108.896 108.800 -0.024 0.000 2.151 558 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.156 558 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.156 558 G C 0.503 175.390 174.900 -0.021 0.000 1.017 558 G CA 0.276 45.367 45.100 -0.015 0.000 0.686 558 G HN 0.472 nan 8.290 nan 0.000 0.503 559 K N -0.323 120.066 120.400 -0.018 0.000 2.009 559 K HA -0.088 4.230 4.320 -0.003 0.000 0.210 559 K C 2.585 179.172 176.600 -0.021 0.000 1.049 559 K CA 2.009 58.285 56.287 -0.017 0.000 0.929 559 K CB -0.320 32.172 32.500 -0.013 0.000 0.714 559 K HN 0.321 nan 8.250 nan 0.000 0.440 560 T N 0.979 115.528 114.554 -0.009 0.000 2.708 560 T HA -0.160 4.188 4.350 -0.003 0.000 0.266 560 T C 2.197 176.821 174.700 -0.127 0.000 1.037 560 T CA 1.246 63.322 62.100 -0.040 0.000 1.146 560 T CB -0.446 68.442 68.868 0.033 0.000 0.865 560 T HN 0.296 nan 8.240 nan 0.000 0.435 561 C N 1.061 120.285 119.300 -0.128 0.000 2.413 561 C HA 0.025 4.483 4.460 -0.003 0.000 0.276 561 C C 2.669 177.581 174.990 -0.130 0.000 1.248 561 C CA 0.281 59.152 59.018 -0.244 0.000 1.742 561 C CB -1.437 26.103 27.740 -0.333 0.000 2.017 561 C HN 0.569 nan 8.230 nan 0.000 0.481 562 L N 0.322 121.519 121.223 -0.044 0.000 2.013 562 L HA -0.210 4.129 4.340 -0.003 0.000 0.212 562 L C 2.381 179.271 176.870 0.034 0.000 1.073 562 L CA 1.877 56.740 54.840 0.038 0.000 0.753 562 L CB -0.328 41.751 42.059 0.034 0.000 0.890 562 L HN 0.364 nan 8.230 nan 0.000 0.432 563 L N -0.632 120.506 121.223 -0.142 0.000 2.109 563 L HA -0.203 4.136 4.340 -0.003 0.000 0.207 563 L C 2.479 179.058 176.870 -0.485 0.000 1.086 563 L CA 1.172 55.757 54.840 -0.425 0.000 0.760 563 L CB -0.364 41.147 42.059 -0.913 0.000 0.910 563 L HN 0.293 nan 8.230 nan 0.000 0.437 564 I N -1.027 119.321 120.570 -0.371 0.000 2.252 564 I HA -0.271 3.898 4.170 -0.003 0.000 0.245 564 I C 2.842 178.910 176.117 -0.083 0.000 1.102 564 I CA 1.154 62.345 61.300 -0.181 0.000 1.385 564 I CB -0.227 37.700 38.000 -0.122 0.000 1.064 564 I HN 0.190 nan 8.210 nan 0.000 0.414 565 S N 0.179 115.856 115.700 -0.039 0.000 2.359 565 S HA -0.277 4.191 4.470 -0.003 0.000 0.224 565 S C 2.198 176.848 174.600 0.083 0.000 1.035 565 S CA 1.560 59.798 58.200 0.064 0.000 1.018 565 S CB -0.424 62.867 63.200 0.152 0.000 0.876 565 S HN 0.486 nan 8.310 nan 0.000 0.448 566 Y N 2.366 122.625 120.300 -0.068 0.000 2.200 566 Y HA -0.079 4.469 4.550 -0.002 0.000 0.290 566 Y C 2.721 178.534 175.900 -0.146 0.000 1.137 566 Y CA 2.180 60.215 58.100 -0.107 0.000 1.163 566 Y CB -0.954 37.344 38.460 -0.269 0.000 0.988 566 Y HN 0.494 nan 8.280 nan 0.000 0.518 567 T N -4.390 110.024 114.554 -0.233 0.000 3.067 567 T HA 0.012 4.360 4.350 -0.003 0.000 0.257 567 T C 1.391 175.994 174.700 -0.162 0.000 1.105 567 T CA 1.072 63.008 62.100 -0.274 0.000 1.104 567 T CB -0.538 68.262 68.868 -0.113 0.000 0.925 567 T HN 0.446 nan 8.240 nan 0.000 0.498 568 T N -1.879 112.616 114.554 -0.098 0.000 2.986 568 T HA 0.219 4.568 4.350 -0.003 0.000 0.264 568 T C 0.734 175.412 174.700 -0.037 0.000 0.964 568 T CA 0.018 62.084 62.100 -0.057 0.000 0.895 568 T CB -0.185 68.669 68.868 -0.023 0.000 1.163 568 T HN 0.214 nan 8.240 nan 0.000 0.517 569 N N 1.297 119.981 118.700 -0.026 0.000 2.753 569 N HA -0.128 4.610 4.740 -0.003 0.000 0.251 569 N C 0.042 175.578 175.510 0.042 0.000 1.097 569 N CA 1.038 54.095 53.050 0.012 0.000 0.786 569 N CB -1.540 36.943 38.487 -0.007 0.000 1.137 569 N HN 0.948 nan 8.380 nan 0.000 0.566 570 A N -0.501 122.347 122.820 0.047 0.000 2.350 570 A HA 0.801 5.119 4.320 -0.003 0.000 0.318 570 A C -0.770 176.895 177.584 0.135 0.000 1.132 570 A CA -0.557 51.529 52.037 0.081 0.000 0.811 570 A CB 1.179 20.207 19.000 0.046 0.000 1.313 570 A HN 0.124 nan 8.150 nan 0.000 0.454 571 F N 1.387 121.343 119.950 0.009 0.000 2.482 571 F HA 0.645 5.170 4.527 -0.003 0.000 0.331 571 F C -2.117 173.695 175.800 0.020 0.000 1.115 571 F CA -1.870 56.139 58.000 0.015 0.000 0.955 571 F CB 1.677 40.685 39.000 0.013 0.000 1.136 571 F HN 0.395 nan 8.300 nan 0.000 0.452 572 P HA 0.355 nan 4.420 nan 0.000 0.274 572 P C 0.136 177.422 177.300 -0.024 0.000 1.231 572 P CA -0.357 62.632 63.100 -0.184 0.000 0.790 572 P CB 1.203 32.749 31.700 -0.257 0.000 0.951 573 G N 0.480 109.310 108.800 0.051 0.000 2.583 573 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.215 573 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.215 573 G C 0.076 175.035 174.900 0.098 0.000 1.481 573 G CA -0.049 45.115 45.100 0.107 0.000 0.948 573 G HN 0.661 nan 8.290 nan 0.000 0.511 574 E N 0.014 120.256 120.200 0.070 0.000 2.413 574 E HA 0.060 4.408 4.350 -0.003 0.000 0.263 574 E C -0.992 175.674 176.600 0.110 0.000 1.015 574 E CA -0.605 55.845 56.400 0.084 0.000 0.916 574 E CB 0.376 30.102 29.700 0.044 0.000 0.947 574 E HN 0.244 nan 8.360 nan 0.000 0.440 575 Y N 5.642 125.953 120.300 0.017 0.000 2.480 575 Y HA 0.271 4.819 4.550 -0.003 0.000 0.341 575 Y C -0.775 175.131 175.900 0.010 0.000 1.031 575 Y CA -0.371 57.735 58.100 0.010 0.000 1.295 575 Y CB 0.141 38.618 38.460 0.028 0.000 1.162 575 Y HN 0.325 nan 8.280 nan 0.000 0.523 576 I N 9.765 130.098 120.570 -0.395 0.000 2.411 576 I HA 0.329 4.497 4.170 -0.003 0.000 0.284 576 I C -2.196 173.607 176.117 -0.525 0.000 1.012 576 I CA -2.162 58.859 61.300 -0.463 0.000 1.119 576 I CB 1.361 39.248 38.000 -0.188 0.000 1.261 576 I HN 0.539 nan 8.210 nan 0.000 0.448 577 P HA 0.079 nan 4.420 nan 0.000 0.267 577 P C -0.386 176.818 177.300 -0.159 0.000 1.200 577 P CA 0.046 62.964 63.100 -0.304 0.000 0.772 577 P CB 0.427 32.021 31.700 -0.177 0.000 0.855 578 T N 1.349 115.836 114.554 -0.111 0.000 2.875 578 T HA 0.257 4.606 4.350 -0.003 0.000 0.284 578 T C 1.264 175.764 174.700 -0.333 0.000 0.995 578 T CA -0.567 61.446 62.100 -0.146 0.000 1.060 578 T CB 1.234 70.057 68.868 -0.074 0.000 0.967 578 T HN -0.019 nan 8.240 nan 0.000 0.476 579 V N 1.433 121.146 119.914 -0.336 0.000 2.523 579 V HA 0.392 4.510 4.120 -0.003 0.000 0.226 579 V C -0.161 175.557 176.094 -0.626 0.000 1.107 579 V CA 0.718 62.668 62.300 -0.584 0.000 1.121 579 V CB -0.117 31.553 31.823 -0.254 0.000 0.753 579 V HN 0.747 nan 8.190 nan 0.000 0.497 580 F N -0.681 119.217 119.950 -0.087 0.000 2.588 580 F HA 0.680 5.205 4.527 -0.003 0.000 0.314 580 F C -0.490 175.288 175.800 -0.037 0.000 1.069 580 F CA -0.549 57.439 58.000 -0.020 0.000 0.931 580 F CB 2.149 41.164 39.000 0.024 0.000 1.260 580 F HN 0.099 nan 8.300 nan 0.000 0.465 581 D N 0.522 121.036 120.400 0.190 0.000 2.622 581 D HA 0.326 4.964 4.640 -0.003 0.000 0.255 581 D C -1.774 174.468 176.300 -0.096 0.000 1.246 581 D CA -0.533 53.464 54.000 -0.005 0.000 0.795 581 D CB 2.087 42.873 40.800 -0.024 0.000 1.369 581 D HN 0.470 nan 8.370 nan 0.000 0.425 582 N N 0.642 119.124 118.700 -0.362 0.000 2.242 582 N HA 0.428 5.167 4.740 -0.003 0.000 0.292 582 N C -1.421 173.709 175.510 -0.633 0.000 1.125 582 N CA -0.302 52.492 53.050 -0.428 0.000 0.783 582 N CB 1.981 40.135 38.487 -0.555 0.000 1.558 582 N HN 0.285 nan 8.380 nan 0.000 0.472 583 Y N -0.253 119.934 120.300 -0.189 0.000 2.576 583 Y HA 0.428 4.977 4.550 -0.003 0.000 0.346 583 Y C 0.164 175.986 175.900 -0.131 0.000 1.018 583 Y CA -0.673 57.343 58.100 -0.140 0.000 1.050 583 Y CB 1.992 40.400 38.460 -0.088 0.000 1.280 583 Y HN 0.435 nan 8.280 nan 0.000 0.474 584 S N 0.579 116.296 115.700 0.027 0.000 2.569 584 S HA 0.989 5.457 4.470 -0.003 0.000 0.280 584 S C -1.196 173.412 174.600 0.013 0.000 1.111 584 S CA -0.810 57.410 58.200 0.034 0.000 0.887 584 S CB 2.166 65.384 63.200 0.029 0.000 1.095 584 S HN 1.060 nan 8.310 nan 0.000 0.476 585 A N 1.797 124.649 122.820 0.053 0.000 2.520 585 A HA 0.750 5.068 4.320 -0.003 0.000 0.298 585 A C -1.375 176.251 177.584 0.069 0.000 1.051 585 A CA -0.962 51.078 52.037 0.006 0.000 0.690 585 A CB 1.144 20.144 19.000 -0.000 0.000 1.281 585 A HN 0.744 nan 8.150 nan 0.000 0.402 586 N N 1.226 119.951 118.700 0.040 0.000 2.437 586 N HA 0.478 5.217 4.740 -0.003 0.000 0.259 586 N C -1.051 174.493 175.510 0.057 0.000 0.983 586 N CA -0.128 52.964 53.050 0.069 0.000 0.937 586 N CB 1.849 40.378 38.487 0.069 0.000 1.122 586 N HN 0.335 nan 8.380 nan 0.000 0.499 587 V N 3.067 123.034 119.914 0.089 0.000 2.448 587 V HA 0.343 4.462 4.120 -0.003 0.000 0.295 587 V C 0.309 176.454 176.094 0.086 0.000 1.025 587 V CA -0.869 61.494 62.300 0.104 0.000 0.859 587 V CB 1.794 33.718 31.823 0.167 0.000 0.988 587 V HN 0.508 nan 8.190 nan 0.000 0.431 588 M N 4.933 124.576 119.600 0.073 0.000 2.227 588 M HA 0.320 4.798 4.480 -0.003 0.000 0.349 588 M C -0.542 175.798 176.300 0.067 0.000 1.443 588 M CA 0.235 55.572 55.300 0.061 0.000 1.110 588 M CB 0.526 33.155 32.600 0.049 0.000 1.773 588 M HN 0.390 nan 8.290 nan 0.000 0.463 589 V N 4.033 123.983 119.914 0.060 0.000 2.483 589 V HA 0.256 4.374 4.120 -0.003 0.000 0.297 589 V C -0.156 175.964 176.094 0.044 0.000 1.027 589 V CA -0.808 61.526 62.300 0.056 0.000 0.855 589 V CB 1.829 33.688 31.823 0.061 0.000 0.995 589 V HN 0.865 nan 8.190 nan 0.000 0.424 590 D N 4.231 124.654 120.400 0.039 0.000 2.701 590 D HA -0.200 4.438 4.640 -0.003 0.000 0.235 590 D C 1.371 177.689 176.300 0.030 0.000 1.155 590 D CA 1.862 55.881 54.000 0.032 0.000 0.649 590 D CB -1.026 39.792 40.800 0.029 0.000 1.050 590 D HN 1.466 nan 8.370 nan 0.000 0.425 591 G N -0.952 107.866 108.800 0.031 0.000 2.184 591 G HA2 -0.376 3.583 3.960 -0.003 0.000 0.264 591 G HA3 -0.376 3.583 3.960 -0.003 0.000 0.264 591 G C 0.262 175.180 174.900 0.030 0.000 0.975 591 G CA 0.834 45.951 45.100 0.028 0.000 0.642 591 G HN 0.522 nan 8.290 nan 0.000 0.536 592 K N 0.801 121.221 120.400 0.034 0.000 2.316 592 K HA 0.580 4.898 4.320 -0.003 0.000 0.251 592 K C -2.801 173.824 176.600 0.041 0.000 0.934 592 K CA -2.271 54.036 56.287 0.034 0.000 0.802 592 K CB 2.566 35.084 32.500 0.032 0.000 1.171 592 K HN -0.040 nan 8.250 nan 0.000 0.426 593 P HA 0.108 nan 4.420 nan 0.000 0.276 593 P C -0.958 176.374 177.300 0.054 0.000 1.230 593 P CA -0.426 62.704 63.100 0.050 0.000 0.776 593 P CB 0.767 32.496 31.700 0.048 0.000 0.888 594 V N 3.839 123.793 119.914 0.067 0.000 2.656 594 V HA 0.320 4.439 4.120 -0.003 0.000 0.307 594 V C -0.019 176.128 176.094 0.088 0.000 1.051 594 V CA -0.719 61.625 62.300 0.072 0.000 0.893 594 V CB 1.937 33.808 31.823 0.080 0.000 0.999 594 V HN 0.412 nan 8.190 nan 0.000 0.426 595 N N 3.302 122.051 118.700 0.082 0.000 2.414 595 N HA 0.561 5.299 4.740 -0.003 0.000 0.256 595 N C -1.040 174.545 175.510 0.125 0.000 1.029 595 N CA -0.436 52.675 53.050 0.102 0.000 0.948 595 N CB 1.462 39.980 38.487 0.051 0.000 1.102 595 N HN 0.494 nan 8.380 nan 0.000 0.496 596 L N 2.286 123.602 121.223 0.155 0.000 2.325 596 L HA 0.636 4.975 4.340 -0.003 0.000 0.281 596 L C -0.073 176.919 176.870 0.203 0.000 1.004 596 L CA -0.445 54.504 54.840 0.182 0.000 0.823 596 L CB 1.115 43.287 42.059 0.189 0.000 1.236 596 L HN 0.513 nan 8.230 nan 0.000 0.415 597 G N 5.822 114.785 108.800 0.272 0.000 2.335 597 G HA2 0.595 4.553 3.960 -0.003 0.000 0.316 597 G HA3 0.595 4.553 3.960 -0.003 0.000 0.316 597 G C -1.282 173.864 174.900 0.412 0.000 1.129 597 G CA -0.488 44.782 45.100 0.283 0.000 0.899 597 G HN 0.557 nan 8.290 nan 0.000 0.448 598 L N 2.304 123.670 121.223 0.238 0.000 2.319 598 L HA 0.385 4.724 4.340 -0.003 0.000 0.281 598 L C -0.390 176.665 176.870 0.308 0.000 1.005 598 L CA -0.727 54.323 54.840 0.350 0.000 0.828 598 L CB 1.736 43.951 42.059 0.261 0.000 1.227 598 L HN 0.470 nan 8.230 nan 0.000 0.415 599 W N 3.140 124.545 121.300 0.175 0.000 2.311 599 W HA 0.163 4.822 4.660 -0.002 0.000 0.317 599 W C -0.069 176.590 176.519 0.233 0.000 1.065 599 W CA -0.427 57.036 57.345 0.196 0.000 1.364 599 W CB 1.570 31.131 29.460 0.168 0.000 1.233 599 W HN 0.465 nan 8.180 nan 0.000 0.409 600 D N 2.631 123.258 120.400 0.378 0.000 2.304 600 D HA 0.231 4.869 4.640 -0.003 0.000 0.250 600 D C 0.251 176.719 176.300 0.280 0.000 1.107 600 D CA 0.545 54.726 54.000 0.302 0.000 0.885 600 D CB 1.433 42.422 40.800 0.317 0.000 1.192 600 D HN 0.260 nan 8.370 nan 0.000 0.436 601 T N -0.402 114.249 114.554 0.163 0.000 2.864 601 T HA 0.787 5.135 4.350 -0.003 0.000 0.289 601 T C -0.499 174.127 174.700 -0.122 0.000 1.082 601 T CA -1.019 61.091 62.100 0.017 0.000 1.009 601 T CB 1.185 70.145 68.868 0.154 0.000 1.234 601 T HN 0.341 nan 8.240 nan 0.000 0.526 602 A N -0.017 122.638 122.820 -0.275 0.000 2.301 602 A HA 0.671 4.989 4.320 -0.003 0.000 0.298 602 A C 1.379 178.986 177.584 0.037 0.000 1.185 602 A CA -0.218 51.671 52.037 -0.246 0.000 0.830 602 A CB 0.171 18.759 19.000 -0.687 0.000 1.112 602 A HN 1.217 nan 8.150 nan 0.000 0.508 603 G N 1.874 110.740 108.800 0.110 0.000 2.464 603 G HA2 0.141 4.100 3.960 -0.003 0.000 0.217 603 G HA3 0.141 4.100 3.960 -0.003 0.000 0.217 603 G C 0.641 175.776 174.900 0.392 0.000 1.138 603 G CA -0.025 45.239 45.100 0.275 0.000 0.793 603 G HN 0.620 nan 8.290 nan 0.000 0.539 604 L N 0.854 122.261 121.223 0.307 0.000 2.456 604 L HA 0.116 4.454 4.340 -0.003 0.000 0.272 604 L C 1.648 178.673 176.870 0.258 0.000 1.189 604 L CA -0.127 54.886 54.840 0.289 0.000 0.846 604 L CB 1.060 43.306 42.059 0.311 0.000 1.111 604 L HN 0.283 nan 8.230 nan 0.000 0.475 605 E N 1.265 121.543 120.200 0.130 0.000 2.204 605 E HA -0.208 4.141 4.350 -0.003 0.000 0.195 605 E C 0.818 177.432 176.600 0.023 0.000 0.990 605 E CA 1.006 57.430 56.400 0.039 0.000 0.821 605 E CB 0.296 29.973 29.700 -0.037 0.000 0.750 605 E HN 0.653 nan 8.360 nan 0.000 0.477 606 D N -0.447 119.951 120.400 -0.005 0.000 2.392 606 D HA -0.126 4.513 4.640 -0.003 0.000 0.228 606 D C 0.235 176.394 176.300 -0.235 0.000 1.003 606 D CA 0.711 54.634 54.000 -0.128 0.000 0.917 606 D CB 0.050 40.734 40.800 -0.193 0.000 0.890 606 D HN 0.386 nan 8.370 nan 0.000 0.532 607 Y N 0.139 120.448 120.300 0.014 0.000 2.485 607 Y HA 0.076 4.624 4.550 -0.003 0.000 0.260 607 Y C 1.456 177.367 175.900 0.018 0.000 1.173 607 Y CA -0.398 57.704 58.100 0.002 0.000 1.252 607 Y CB 0.524 38.963 38.460 -0.034 0.000 1.123 607 Y HN -0.201 nan 8.280 nan 0.000 0.524 608 D N 0.395 120.865 120.400 0.118 0.000 2.190 608 D HA -0.163 4.475 4.640 -0.003 0.000 0.200 608 D C 1.859 178.205 176.300 0.077 0.000 0.992 608 D CA 1.348 55.398 54.000 0.084 0.000 0.854 608 D CB 0.061 40.872 40.800 0.018 0.000 0.936 608 D HN 0.347 nan 8.370 nan 0.000 0.462 609 R N -0.490 120.050 120.500 0.066 0.000 2.161 609 R HA 0.154 4.493 4.340 -0.003 0.000 0.213 609 R C 2.252 178.608 176.300 0.094 0.000 1.055 609 R CA 0.217 56.357 56.100 0.066 0.000 0.996 609 R CB 0.149 30.476 30.300 0.044 0.000 0.901 609 R HN 0.205 nan 8.270 nan 0.000 0.456 610 L N -0.209 121.102 121.223 0.148 0.000 2.168 610 L HA 0.016 4.355 4.340 -0.003 0.000 0.203 610 L C 2.613 179.648 176.870 0.276 0.000 1.078 610 L CA 0.639 55.623 54.840 0.239 0.000 0.780 610 L CB -0.280 41.987 42.059 0.346 0.000 0.939 610 L HN 0.130 nan 8.230 nan 0.000 0.451 611 R N 0.829 121.426 120.500 0.161 0.000 2.113 611 R HA -0.202 4.137 4.340 -0.003 0.000 0.244 611 R C -0.735 175.443 176.300 -0.205 0.000 1.142 611 R CA 2.018 58.180 56.100 0.103 0.000 0.953 611 R CB -1.111 29.252 30.300 0.104 0.000 0.860 611 R HN 0.223 nan 8.270 nan 0.000 0.438 612 P HA -0.083 nan 4.420 nan 0.000 0.231 612 P C 0.688 177.685 177.300 -0.505 0.000 1.158 612 P CA 0.931 63.375 63.100 -1.093 0.000 0.763 612 P CB -0.059 31.140 31.700 -0.836 0.000 0.805 613 L N -0.570 120.546 121.223 -0.178 0.000 2.265 613 L HA -0.150 4.189 4.340 -0.003 0.000 0.215 613 L C 2.197 178.992 176.870 -0.124 0.000 1.117 613 L CA 1.733 56.511 54.840 -0.104 0.000 0.782 613 L CB -0.972 41.047 42.059 -0.067 0.000 0.914 613 L HN 0.155 nan 8.230 nan 0.000 0.441 614 S N -2.043 113.603 115.700 -0.091 0.000 2.527 614 S HA -0.059 4.409 4.470 -0.003 0.000 0.222 614 S C 1.765 176.405 174.600 0.066 0.000 0.985 614 S CA 0.063 58.273 58.200 0.017 0.000 0.921 614 S CB -0.273 63.121 63.200 0.322 0.000 0.772 614 S HN 0.301 nan 8.310 nan 0.000 0.529 615 Y N 2.205 122.497 120.300 -0.014 0.000 2.243 615 Y HA 0.311 4.859 4.550 -0.003 0.000 0.293 615 Y C -1.747 174.133 175.900 -0.034 0.000 1.124 615 Y CA -1.858 56.272 58.100 0.050 0.000 1.159 615 Y CB -2.254 36.298 38.460 0.154 0.000 1.008 615 Y HN 0.213 nan 8.280 nan 0.000 0.527 616 P HA -0.035 nan 4.420 nan 0.000 0.264 616 P C 0.176 177.422 177.300 -0.091 0.000 1.183 616 P CA 1.005 64.114 63.100 0.015 0.000 0.763 616 P CB 0.310 31.996 31.700 -0.022 0.000 0.807 617 Q N -1.601 118.154 119.800 -0.074 0.000 2.460 617 Q HA -0.154 4.184 4.340 -0.003 0.000 0.248 617 Q C -0.262 175.635 176.000 -0.172 0.000 0.847 617 Q CA 1.128 56.861 55.803 -0.117 0.000 1.214 617 Q CB -3.097 25.544 28.738 -0.161 0.000 1.523 617 Q HN 0.477 nan 8.270 nan 0.000 0.602 618 T N 1.418 115.854 114.554 -0.197 0.000 2.916 618 T HA 0.089 4.438 4.350 -0.003 0.000 0.303 618 T C 1.151 175.723 174.700 -0.212 0.000 1.025 618 T CA -0.047 61.850 62.100 -0.338 0.000 1.142 618 T CB 0.621 69.124 68.868 -0.609 0.000 0.947 618 T HN 0.042 nan 8.240 nan 0.000 0.544 619 D N 1.097 121.378 120.400 -0.198 0.000 2.201 619 D HA 0.121 4.759 4.640 -0.003 0.000 0.209 619 D C 0.474 176.733 176.300 -0.067 0.000 0.961 619 D CA 0.713 54.660 54.000 -0.088 0.000 0.861 619 D CB 0.511 41.286 40.800 -0.042 0.000 0.997 619 D HN 0.301 nan 8.370 nan 0.000 0.486 620 V N 0.342 120.175 119.914 -0.135 0.000 2.891 620 V HA 0.351 4.469 4.120 -0.003 0.000 0.304 620 V C -1.819 174.179 176.094 -0.159 0.000 1.171 620 V CA -0.780 61.488 62.300 -0.054 0.000 0.943 620 V CB 1.839 33.666 31.823 0.008 0.000 1.037 620 V HN -0.183 nan 8.190 nan 0.000 0.427 621 F N 5.729 125.678 119.950 -0.001 0.000 2.422 621 F HA 0.623 5.148 4.527 -0.002 0.000 0.333 621 F C 0.222 176.023 175.800 0.002 0.000 1.095 621 F CA -0.605 57.392 58.000 -0.005 0.000 1.038 621 F CB 1.767 40.748 39.000 -0.031 0.000 1.156 621 F HN 0.261 nan 8.300 nan 0.000 0.483 622 L N 5.329 126.659 121.223 0.178 0.000 2.262 622 L HA 0.434 4.772 4.340 -0.003 0.000 0.288 622 L C -0.492 176.433 176.870 0.093 0.000 1.035 622 L CA -0.360 54.530 54.840 0.083 0.000 0.820 622 L CB 0.753 42.808 42.059 -0.008 0.000 1.204 622 L HN 0.504 nan 8.230 nan 0.000 0.424 623 I N 2.853 123.478 120.570 0.092 0.000 2.312 623 I HA 0.235 4.404 4.170 -0.003 0.000 0.291 623 I C -0.210 175.943 176.117 0.060 0.000 1.031 623 I CA -0.183 61.154 61.300 0.062 0.000 1.293 623 I CB 1.166 39.246 38.000 0.134 0.000 1.403 623 I HN 0.602 nan 8.210 nan 0.000 0.484 624 C N 6.783 126.063 119.300 -0.032 0.000 2.435 624 C HA 0.759 5.218 4.460 -0.003 0.000 0.333 624 C C -0.251 174.799 174.990 0.101 0.000 1.202 624 C CA -0.647 58.357 59.018 -0.024 0.000 1.830 624 C CB 0.776 28.453 27.740 -0.105 0.000 2.326 624 C HN 0.691 nan 8.230 nan 0.000 0.507 625 F N 0.119 120.094 119.950 0.041 0.000 2.631 625 F HA 0.701 5.226 4.527 -0.002 0.000 0.308 625 F C -0.401 175.447 175.800 0.079 0.000 1.097 625 F CA -0.748 57.310 58.000 0.098 0.000 0.952 625 F CB 0.992 40.111 39.000 0.199 0.000 1.307 625 F HN 0.431 nan 8.300 nan 0.000 0.450 626 S N 2.638 118.420 115.700 0.136 0.000 2.499 626 S HA 0.349 4.817 4.470 -0.003 0.000 0.275 626 S C 0.807 175.469 174.600 0.104 0.000 1.257 626 S CA -0.681 57.525 58.200 0.010 0.000 1.050 626 S CB 0.488 63.720 63.200 0.054 0.000 0.937 626 S HN 0.819 nan 8.310 nan 0.000 0.490 627 L N 4.443 125.635 121.223 -0.052 0.000 2.450 627 L HA -0.030 4.309 4.340 -0.003 0.000 0.224 627 L C 1.471 178.370 176.870 0.048 0.000 1.149 627 L CA 0.650 55.518 54.840 0.046 0.000 0.816 627 L CB -0.329 41.717 42.059 -0.023 0.000 0.932 627 L HN 0.779 nan 8.230 nan 0.000 0.449 628 V N -5.719 114.218 119.914 0.040 0.000 3.176 628 V HA 0.264 4.383 4.120 -0.003 0.000 0.332 628 V C 0.420 176.542 176.094 0.046 0.000 1.414 628 V CA -0.291 62.026 62.300 0.028 0.000 1.133 628 V CB 0.470 32.300 31.823 0.012 0.000 1.088 628 V HN 0.171 nan 8.190 nan 0.000 0.473 629 S N 1.146 116.897 115.700 0.084 0.000 2.664 629 S HA 0.588 5.056 4.470 -0.003 0.000 0.262 629 S C -1.914 172.749 174.600 0.105 0.000 1.229 629 S CA -0.938 57.318 58.200 0.093 0.000 1.151 629 S CB 1.880 65.144 63.200 0.108 0.000 1.054 629 S HN 0.213 nan 8.310 nan 0.000 0.483 630 P HA -0.016 nan 4.420 nan 0.000 0.220 630 P C 1.456 178.764 177.300 0.012 0.000 1.148 630 P CA 1.147 64.251 63.100 0.007 0.000 0.803 630 P CB 0.137 31.866 31.700 0.048 0.000 0.782 631 A N 0.309 123.155 122.820 0.043 0.000 1.902 631 A HA -0.205 4.113 4.320 -0.003 0.000 0.217 631 A C 2.402 179.846 177.584 -0.234 0.000 1.181 631 A CA 2.379 54.361 52.037 -0.092 0.000 0.623 631 A CB -1.660 17.323 19.000 -0.030 0.000 0.818 631 A HN 0.342 nan 8.150 nan 0.000 0.443 632 S N -1.194 114.544 115.700 0.062 0.000 2.399 632 S HA -0.179 4.290 4.470 -0.003 0.000 0.231 632 S C 1.803 176.538 174.600 0.224 0.000 1.022 632 S CA 1.465 59.815 58.200 0.250 0.000 0.983 632 S CB -0.681 62.710 63.200 0.318 0.000 0.803 632 S HN 0.541 nan 8.310 nan 0.000 0.480 633 F N 3.320 123.201 119.950 -0.116 0.000 2.084 633 F HA -0.029 4.497 4.527 -0.002 0.000 0.296 633 F C 2.580 178.142 175.800 -0.396 0.000 1.111 633 F CA 1.739 59.464 58.000 -0.457 0.000 1.224 633 F CB -0.650 37.954 39.000 -0.659 0.000 0.991 633 F HN 0.218 nan 8.300 nan 0.000 0.471 634 H N -1.041 117.880 119.070 -0.249 0.000 2.421 634 H HA -0.116 4.438 4.556 -0.003 0.000 0.298 634 H C 2.071 177.301 175.328 -0.165 0.000 1.087 634 H CA 1.900 57.763 56.048 -0.309 0.000 1.330 634 H CB -1.110 28.539 29.762 -0.188 0.000 1.388 634 H HN 0.559 nan 8.280 nan 0.000 0.526 635 H N -0.268 118.847 119.070 0.076 0.000 2.489 635 H HA -0.068 4.486 4.556 -0.003 0.000 0.293 635 H C 2.331 177.733 175.328 0.124 0.000 1.066 635 H CA 0.422 56.517 56.048 0.077 0.000 1.305 635 H CB 0.397 30.253 29.762 0.157 0.000 1.386 635 H HN 0.022 nan 8.280 nan 0.000 0.551 636 V N 0.928 120.972 119.914 0.216 0.000 2.252 636 V HA -0.313 3.805 4.120 -0.003 0.000 0.249 636 V C 2.550 178.712 176.094 0.112 0.000 1.056 636 V CA 2.128 64.544 62.300 0.193 0.000 1.022 636 V CB -0.359 31.403 31.823 -0.102 0.000 0.641 636 V HN 0.300 nan 8.190 nan 0.000 0.445 637 R N 0.617 121.091 120.500 -0.043 0.000 2.073 637 R HA 0.006 4.344 4.340 -0.003 0.000 0.229 637 R C 2.058 178.405 176.300 0.079 0.000 1.120 637 R CA 1.891 57.993 56.100 0.003 0.000 0.967 637 R CB -0.935 29.306 30.300 -0.099 0.000 0.862 637 R HN 0.464 nan 8.270 nan 0.000 0.436 638 A N -0.532 122.316 122.820 0.047 0.000 1.975 638 A HA 0.021 4.340 4.320 -0.003 0.000 0.215 638 A C 1.877 179.429 177.584 -0.054 0.000 1.170 638 A CA 1.571 53.619 52.037 0.017 0.000 0.656 638 A CB -0.160 18.871 19.000 0.052 0.000 0.821 638 A HN 0.317 nan 8.150 nan 0.000 0.449 639 K N -2.064 118.269 120.400 -0.111 0.000 2.431 639 K HA 0.151 4.469 4.320 -0.003 0.000 0.213 639 K C 1.465 177.889 176.600 -0.294 0.000 1.258 639 K CA 0.425 56.507 56.287 -0.342 0.000 0.845 639 K CB -0.785 31.307 32.500 -0.680 0.000 1.498 639 K HN 0.346 nan 8.250 nan 0.000 0.451 640 W N 0.319 121.668 121.300 0.081 0.000 2.355 640 W HA -0.098 4.561 4.660 -0.002 0.000 0.309 640 W C 2.195 178.746 176.519 0.053 0.000 1.206 640 W CA 1.199 58.592 57.345 0.079 0.000 1.284 640 W CB -0.633 28.892 29.460 0.109 0.000 1.145 640 W HN 0.257 nan 8.180 nan 0.000 0.502 641 Y N 1.841 122.234 120.300 0.156 0.000 2.097 641 Y HA -0.147 4.402 4.550 -0.002 0.000 0.282 641 Y C -0.759 175.142 175.900 0.001 0.000 1.152 641 Y CA 1.288 59.413 58.100 0.042 0.000 1.136 641 Y CB -2.017 36.452 38.460 0.014 0.000 0.975 641 Y HN -0.202 nan 8.280 nan 0.000 0.498 642 P HA -0.185 nan 4.420 nan 0.000 0.216 642 P C 1.402 178.610 177.300 -0.153 0.000 1.153 642 P CA 2.429 65.329 63.100 -0.333 0.000 0.848 642 P CB -0.155 31.426 31.700 -0.198 0.000 0.787 643 E N -0.241 119.934 120.200 -0.042 0.000 2.051 643 E HA -0.153 4.195 4.350 -0.003 0.000 0.192 643 E C 1.786 178.493 176.600 0.179 0.000 0.991 643 E CA 1.283 57.757 56.400 0.123 0.000 0.799 643 E CB -0.470 29.333 29.700 0.173 0.000 0.748 643 E HN -0.082 nan 8.360 nan 0.000 0.449 644 V N 1.290 121.166 119.914 -0.063 0.000 2.295 644 V HA -0.231 3.888 4.120 -0.003 0.000 0.246 644 V C 2.595 178.515 176.094 -0.291 0.000 1.049 644 V CA 1.832 63.870 62.300 -0.437 0.000 1.024 644 V CB -0.563 30.826 31.823 -0.722 0.000 0.648 644 V HN 0.264 nan 8.190 nan 0.000 0.447 645 R N -0.712 119.649 120.500 -0.232 0.000 2.120 645 R HA -0.142 4.196 4.340 -0.003 0.000 0.234 645 R C 2.243 178.484 176.300 -0.098 0.000 1.123 645 R CA 1.417 57.404 56.100 -0.188 0.000 0.975 645 R CB -1.085 29.022 30.300 -0.322 0.000 0.866 645 R HN 0.707 nan 8.270 nan 0.000 0.446 646 H N -0.189 118.787 119.070 -0.156 0.000 2.387 646 H HA -0.137 4.416 4.556 -0.004 0.000 0.299 646 H C 1.308 176.511 175.328 -0.209 0.000 1.099 646 H CA 1.592 57.530 56.048 -0.183 0.000 1.315 646 H CB 0.285 29.922 29.762 -0.207 0.000 1.380 646 H HN 0.355 nan 8.280 nan 0.000 0.513 647 H N -1.497 117.545 119.070 -0.047 0.000 2.486 647 H HA 0.115 4.670 4.556 -0.001 0.000 0.287 647 H C 0.548 175.870 175.328 -0.010 0.000 1.010 647 H CA 0.601 56.642 56.048 -0.013 0.000 1.324 647 H CB 0.462 30.390 29.762 0.277 0.000 1.446 647 H HN 0.216 nan 8.280 nan 0.000 0.537 648 C N 2.596 121.938 119.300 0.070 0.000 3.188 648 C HA 0.222 4.681 4.460 -0.003 0.000 0.230 648 C C -1.389 173.606 174.990 0.007 0.000 1.239 648 C CA -1.185 57.873 59.018 0.067 0.000 1.494 648 C CB 0.923 28.773 27.740 0.185 0.000 1.798 648 C HN 0.252 nan 8.230 nan 0.000 0.458 649 P HA -0.114 nan 4.420 nan 0.000 0.217 649 P C 0.649 177.957 177.300 0.012 0.000 1.148 649 P CA 1.660 64.747 63.100 -0.021 0.000 0.828 649 P CB 0.119 31.802 31.700 -0.028 0.000 0.783 650 N N -2.950 115.769 118.700 0.031 0.000 2.205 650 N HA 0.052 4.790 4.740 -0.003 0.000 0.201 650 N C -0.292 175.258 175.510 0.067 0.000 1.128 650 N CA 0.035 53.111 53.050 0.042 0.000 0.867 650 N CB 0.111 38.617 38.487 0.031 0.000 0.996 650 N HN -0.032 nan 8.380 nan 0.000 0.503 651 T N 2.889 117.503 114.554 0.100 0.000 2.851 651 T HA 0.189 4.537 4.350 -0.003 0.000 0.298 651 T C -2.408 172.391 174.700 0.164 0.000 0.977 651 T CA -1.029 61.164 62.100 0.154 0.000 1.126 651 T CB 1.064 70.107 68.868 0.292 0.000 0.916 651 T HN -0.047 nan 8.240 nan 0.000 0.529 652 P HA 0.295 nan 4.420 nan 0.000 0.268 652 P C -0.626 176.774 177.300 0.167 0.000 1.205 652 P CA -0.182 62.990 63.100 0.119 0.000 0.771 652 P CB 0.421 32.170 31.700 0.082 0.000 0.858 653 I N 3.166 123.818 120.570 0.137 0.000 2.406 653 I HA 0.379 4.547 4.170 -0.003 0.000 0.290 653 I C 0.044 176.223 176.117 0.103 0.000 0.999 653 I CA -0.694 60.696 61.300 0.150 0.000 1.124 653 I CB 1.451 39.529 38.000 0.130 0.000 1.289 653 I HN 0.120 nan 8.210 nan 0.000 0.441 654 I N 6.514 127.141 120.570 0.095 0.000 2.354 654 I HA 0.238 4.407 4.170 -0.003 0.000 0.292 654 I C -0.566 175.593 176.117 0.071 0.000 0.989 654 I CA -0.812 60.522 61.300 0.055 0.000 1.188 654 I CB 1.796 39.795 38.000 -0.002 0.000 1.342 654 I HN 0.325 nan 8.210 nan 0.000 0.457 655 L N 8.894 130.186 121.223 0.115 0.000 2.281 655 L HA 0.398 4.736 4.340 -0.003 0.000 0.285 655 L C -0.555 176.395 176.870 0.134 0.000 1.074 655 L CA 0.067 55.031 54.840 0.206 0.000 0.817 655 L CB 1.103 43.361 42.059 0.333 0.000 1.168 655 L HN 0.278 nan 8.230 nan 0.000 0.434 656 V N 5.021 124.969 119.914 0.056 0.000 2.409 656 V HA 0.608 4.727 4.120 -0.003 0.000 0.291 656 V C 0.579 176.443 176.094 -0.384 0.000 1.020 656 V CA -0.528 61.666 62.300 -0.176 0.000 0.848 656 V CB 1.361 33.058 31.823 -0.210 0.000 0.990 656 V HN 0.900 nan 8.190 nan 0.000 0.430 657 G N 2.949 111.414 108.800 -0.558 0.000 2.320 657 G HA2 0.562 4.520 3.960 -0.003 0.000 0.300 657 G HA3 0.562 4.520 3.960 -0.003 0.000 0.300 657 G C 0.138 174.726 174.900 -0.520 0.000 1.126 657 G CA -0.076 44.479 45.100 -0.909 0.000 0.896 657 G HN 0.758 nan 8.290 nan 0.000 0.436 658 T N -0.626 113.642 114.554 -0.477 0.000 2.936 658 T HA 0.506 4.854 4.350 -0.003 0.000 0.282 658 T C 0.324 174.930 174.700 -0.156 0.000 1.003 658 T CA -0.787 61.167 62.100 -0.243 0.000 1.005 658 T CB 1.302 70.065 68.868 -0.175 0.000 1.097 658 T HN 0.660 nan 8.240 nan 0.000 0.532 659 K N 0.024 120.376 120.400 -0.080 0.000 3.096 659 K HA -0.153 4.166 4.320 -0.003 0.000 0.266 659 K C 0.670 177.239 176.600 -0.053 0.000 1.043 659 K CA 0.397 56.658 56.287 -0.043 0.000 0.758 659 K CB -1.687 30.796 32.500 -0.028 0.000 1.260 659 K HN 0.523 nan 8.250 nan 0.000 0.481 660 L N 2.024 123.209 121.223 -0.062 0.000 2.129 660 L HA -0.206 4.132 4.340 -0.003 0.000 0.212 660 L C 2.222 179.071 176.870 -0.036 0.000 1.087 660 L CA 2.576 57.386 54.840 -0.049 0.000 0.757 660 L CB -0.326 41.703 42.059 -0.051 0.000 0.896 660 L HN 0.455 nan 8.230 nan 0.000 0.434 661 D N -0.984 119.391 120.400 -0.041 0.000 2.263 661 D HA -0.242 4.396 4.640 -0.003 0.000 0.208 661 D C 1.947 178.224 176.300 -0.039 0.000 0.971 661 D CA 1.249 55.223 54.000 -0.044 0.000 0.867 661 D CB -0.341 40.421 40.800 -0.063 0.000 0.929 661 D HN 0.489 nan 8.370 nan 0.000 0.492 662 L N -0.055 121.148 121.223 -0.034 0.000 2.446 662 L HA 0.118 4.457 4.340 -0.003 0.000 0.219 662 L C 2.795 179.654 176.870 -0.017 0.000 1.116 662 L CA -0.056 54.769 54.840 -0.026 0.000 0.844 662 L CB -0.242 41.804 42.059 -0.021 0.000 0.970 662 L HN -0.052 nan 8.230 nan 0.000 0.457 663 R N 0.501 120.991 120.500 -0.015 0.000 2.120 663 R HA -0.168 4.171 4.340 -0.003 0.000 0.234 663 R C 0.866 177.162 176.300 -0.007 0.000 1.123 663 R CA 1.602 57.697 56.100 -0.008 0.000 0.975 663 R CB 0.118 30.418 30.300 0.000 0.000 0.866 663 R HN 0.229 nan 8.270 nan 0.000 0.446 664 D N -0.144 120.249 120.400 -0.011 0.000 2.395 664 D HA 0.014 4.652 4.640 -0.003 0.000 0.213 664 D C -0.770 175.522 176.300 -0.014 0.000 1.110 664 D CA 0.056 54.049 54.000 -0.011 0.000 0.835 664 D CB 0.102 40.894 40.800 -0.012 0.000 0.965 664 D HN 0.221 nan 8.370 nan 0.000 0.505 665 D N 1.017 121.407 120.400 -0.016 0.000 2.417 665 D HA -0.029 4.610 4.640 -0.003 0.000 0.250 665 D C 1.454 177.747 176.300 -0.012 0.000 1.166 665 D CA 0.058 54.048 54.000 -0.017 0.000 0.881 665 D CB 1.000 41.788 40.800 -0.021 0.000 1.164 665 D HN -0.223 nan 8.370 nan 0.000 0.467 666 K N 2.831 123.225 120.400 -0.011 0.000 2.001 666 K HA -0.222 4.097 4.320 -0.003 0.000 0.214 666 K C 0.791 177.388 176.600 -0.006 0.000 1.050 666 K CA 1.753 58.036 56.287 -0.008 0.000 0.934 666 K CB 0.029 32.524 32.500 -0.008 0.000 0.718 666 K HN 0.528 nan 8.250 nan 0.000 0.443 667 D N -0.265 120.131 120.400 -0.006 0.000 2.144 667 D HA -0.113 4.525 4.640 -0.003 0.000 0.199 667 D C 1.823 178.122 176.300 -0.001 0.000 0.984 667 D CA 1.328 55.326 54.000 -0.003 0.000 0.834 667 D CB -0.386 40.412 40.800 -0.004 0.000 0.955 667 D HN 0.308 nan 8.370 nan 0.000 0.465 668 T N 0.718 115.270 114.554 -0.004 0.000 2.812 668 T HA -0.012 4.336 4.350 -0.003 0.000 0.264 668 T C 2.211 176.911 174.700 0.001 0.000 1.042 668 T CA 0.412 62.511 62.100 -0.001 0.000 1.140 668 T CB -0.122 68.743 68.868 -0.005 0.000 0.870 668 T HN 0.151 nan 8.240 nan 0.000 0.445 669 I N 1.083 121.652 120.570 -0.001 0.000 2.208 669 I HA -0.177 3.991 4.170 -0.003 0.000 0.245 669 I C 2.730 178.849 176.117 0.002 0.000 1.097 669 I CA 1.295 62.594 61.300 -0.000 0.000 1.363 669 I CB -0.337 37.661 38.000 -0.002 0.000 1.051 669 I HN 0.205 nan 8.210 nan 0.000 0.413 670 E N 1.758 121.959 120.200 0.002 0.000 2.051 670 E HA -0.214 4.134 4.350 -0.003 0.000 0.192 670 E C 2.051 178.654 176.600 0.006 0.000 0.991 670 E CA 1.664 58.066 56.400 0.003 0.000 0.799 670 E CB -0.080 29.622 29.700 0.003 0.000 0.748 670 E HN 0.293 nan 8.360 nan 0.000 0.449 671 K N -0.008 120.396 120.400 0.007 0.000 2.057 671 K HA -0.112 4.206 4.320 -0.003 0.000 0.207 671 K C 2.354 178.962 176.600 0.012 0.000 1.049 671 K CA 1.434 57.727 56.287 0.010 0.000 0.931 671 K CB -0.309 32.198 32.500 0.011 0.000 0.714 671 K HN 0.207 nan 8.250 nan 0.000 0.440 672 L N 1.313 122.542 121.223 0.011 0.000 2.046 672 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 672 L C 2.692 179.569 176.870 0.013 0.000 1.077 672 L CA 1.289 56.137 54.840 0.013 0.000 0.747 672 L CB -0.390 41.675 42.059 0.010 0.000 0.896 672 L HN 0.219 nan 8.230 nan 0.000 0.432 673 K N 0.640 121.045 120.400 0.009 0.000 2.032 673 K HA -0.241 4.077 4.320 -0.003 0.000 0.209 673 K C 1.838 178.444 176.600 0.010 0.000 1.048 673 K CA 1.818 58.110 56.287 0.009 0.000 0.927 673 K CB -0.054 32.450 32.500 0.006 0.000 0.712 673 K HN 0.345 nan 8.250 nan 0.000 0.441 674 E N 0.139 120.346 120.200 0.011 0.000 2.267 674 E HA -0.165 4.183 4.350 -0.003 0.000 0.197 674 E C 1.320 177.929 176.600 0.015 0.000 0.998 674 E CA 1.064 57.471 56.400 0.012 0.000 0.830 674 E CB 0.120 29.828 29.700 0.012 0.000 0.751 674 E HN 0.304 nan 8.360 nan 0.000 0.491 675 K N 0.267 120.677 120.400 0.017 0.000 2.404 675 K HA 0.087 4.405 4.320 -0.003 0.000 0.194 675 K C -0.119 176.493 176.600 0.020 0.000 1.023 675 K CA 0.042 56.341 56.287 0.021 0.000 1.094 675 K CB 0.405 32.920 32.500 0.025 0.000 0.841 675 K HN -0.053 nan 8.250 nan 0.000 0.523 676 K N 0.609 121.019 120.400 0.017 0.000 3.192 676 K HA -0.185 4.134 4.320 -0.003 0.000 0.278 676 K C -0.617 175.995 176.600 0.019 0.000 1.164 676 K CA 0.559 56.855 56.287 0.016 0.000 0.816 676 K CB -1.916 30.593 32.500 0.015 0.000 1.256 676 K HN 0.177 nan 8.250 nan 0.000 0.497 677 L N -1.060 120.175 121.223 0.019 0.000 2.283 677 L HA 0.620 4.959 4.340 -0.003 0.000 0.259 677 L C 0.263 177.140 176.870 0.011 0.000 1.027 677 L CA -0.955 53.898 54.840 0.021 0.000 0.828 677 L CB 2.199 44.275 42.059 0.028 0.000 1.380 677 L HN 0.016 nan 8.230 nan 0.000 0.425 678 T N -0.155 114.401 114.554 0.005 0.000 2.896 678 T HA 0.578 4.927 4.350 -0.003 0.000 0.297 678 T C -2.709 171.978 174.700 -0.021 0.000 1.108 678 T CA -1.484 60.612 62.100 -0.006 0.000 1.004 678 T CB 2.103 70.966 68.868 -0.009 0.000 1.159 678 T HN 0.221 nan 8.240 nan 0.000 0.499 679 P HA 0.243 nan 4.420 nan 0.000 0.270 679 P C -0.362 176.893 177.300 -0.075 0.000 1.223 679 P CA -0.537 62.544 63.100 -0.031 0.000 0.785 679 P CB 0.231 31.922 31.700 -0.014 0.000 0.923 680 I N 1.247 121.750 120.570 -0.111 0.000 2.533 680 I HA 0.045 4.214 4.170 -0.003 0.000 0.284 680 I C 1.270 177.326 176.117 -0.102 0.000 1.109 680 I CA 0.303 61.463 61.300 -0.234 0.000 1.412 680 I CB -0.562 37.225 38.000 -0.356 0.000 1.396 680 I HN 0.394 nan 8.210 nan 0.000 0.543 681 T N 3.050 117.536 114.554 -0.114 0.000 2.899 681 T HA 0.178 4.526 4.350 -0.003 0.000 0.284 681 T C 1.131 175.860 174.700 0.048 0.000 1.004 681 T CA -0.371 61.728 62.100 -0.003 0.000 1.043 681 T CB 1.159 70.027 68.868 -0.001 0.000 1.013 681 T HN 0.529 nan 8.240 nan 0.000 0.518 682 Y N 3.212 123.544 120.300 0.054 0.000 2.069 682 Y HA -0.032 4.517 4.550 -0.002 0.000 0.278 682 Y C -0.946 174.965 175.900 0.017 0.000 1.175 682 Y CA 1.891 60.078 58.100 0.145 0.000 1.134 682 Y CB -1.563 36.985 38.460 0.145 0.000 0.965 682 Y HN 0.541 nan 8.280 nan 0.000 0.498 683 P HA -0.190 nan 4.420 nan 0.000 0.218 683 P C 1.189 178.400 177.300 -0.148 0.000 1.148 683 P CA 2.237 65.337 63.100 -0.000 0.000 0.822 683 P CB -0.106 31.628 31.700 0.056 0.000 0.784 684 Q N -1.146 118.559 119.800 -0.158 0.000 2.079 684 Q HA -0.056 4.282 4.340 -0.003 0.000 0.200 684 Q C 2.396 178.241 176.000 -0.259 0.000 0.974 684 Q CA 1.567 57.256 55.803 -0.190 0.000 0.840 684 Q CB -0.927 27.650 28.738 -0.268 0.000 0.898 684 Q HN 0.256 nan 8.270 nan 0.000 0.430 685 G N 1.023 109.545 108.800 -0.464 0.000 2.421 685 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.216 685 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.216 685 G C 1.367 175.479 174.900 -1.314 0.000 1.171 685 G CA 0.600 45.231 45.100 -0.781 0.000 0.775 685 G HN 0.245 nan 8.290 nan 0.000 0.543 686 L N 1.483 121.902 121.223 -1.339 0.000 2.042 686 L HA 0.027 4.365 4.340 -0.003 0.000 0.210 686 L C 3.054 179.696 176.870 -0.380 0.000 1.076 686 L CA 2.290 56.662 54.840 -0.780 0.000 0.749 686 L CB -0.707 41.070 42.059 -0.470 0.000 0.893 686 L HN 0.246 nan 8.230 nan 0.000 0.432 687 A N -1.164 121.488 122.820 -0.279 0.000 1.898 687 A HA -0.244 4.075 4.320 -0.003 0.000 0.216 687 A C 2.307 179.799 177.584 -0.154 0.000 1.181 687 A CA 2.037 53.982 52.037 -0.153 0.000 0.620 687 A CB -0.666 18.280 19.000 -0.090 0.000 0.819 687 A HN 0.540 nan 8.150 nan 0.000 0.442 688 M N 0.404 119.906 119.600 -0.163 0.000 2.086 688 M HA -0.042 4.436 4.480 -0.003 0.000 0.261 688 M C 2.161 178.332 176.300 -0.215 0.000 1.067 688 M CA 1.776 56.945 55.300 -0.218 0.000 1.116 688 M CB -0.728 31.692 32.600 -0.300 0.000 1.348 688 M HN 0.373 nan 8.290 nan 0.000 0.407 689 A N -0.080 122.626 122.820 -0.190 0.000 1.892 689 A HA -0.277 4.041 4.320 -0.003 0.000 0.218 689 A C 2.281 179.794 177.584 -0.118 0.000 1.188 689 A CA 2.378 54.354 52.037 -0.102 0.000 0.631 689 A CB -0.960 18.027 19.000 -0.020 0.000 0.822 689 A HN 0.635 nan 8.150 nan 0.000 0.447 690 K N -0.263 120.066 120.400 -0.119 0.000 2.057 690 K HA -0.214 4.105 4.320 -0.003 0.000 0.207 690 K C 2.075 178.602 176.600 -0.123 0.000 1.049 690 K CA 1.735 57.966 56.287 -0.094 0.000 0.931 690 K CB -0.186 32.269 32.500 -0.075 0.000 0.714 690 K HN 0.644 nan 8.250 nan 0.000 0.440 691 E N 0.886 120.991 120.200 -0.158 0.000 2.110 691 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 691 E C 1.708 178.133 176.600 -0.292 0.000 0.988 691 E CA 1.495 57.787 56.400 -0.180 0.000 0.804 691 E CB -0.166 29.427 29.700 -0.178 0.000 0.745 691 E HN 0.631 nan 8.360 nan 0.000 0.458 692 I N -3.725 116.588 120.570 -0.428 0.000 3.875 692 I HA 0.407 4.576 4.170 -0.003 0.000 0.329 692 I C 1.090 176.925 176.117 -0.470 0.000 1.295 692 I CA 0.431 61.209 61.300 -0.869 0.000 1.129 692 I CB 0.277 37.626 38.000 -1.085 0.000 1.008 692 I HN 0.170 nan 8.210 nan 0.000 0.413 693 G N 1.993 110.665 108.800 -0.212 0.000 2.198 693 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.260 693 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.260 693 G C 0.398 175.280 174.900 -0.031 0.000 1.025 693 G CA 0.130 45.185 45.100 -0.074 0.000 0.769 693 G HN 0.955 nan 8.290 nan 0.000 0.507 694 A N -0.473 122.319 122.820 -0.046 0.000 2.462 694 A HA 0.634 4.952 4.320 -0.003 0.000 0.243 694 A C 1.789 179.391 177.584 0.031 0.000 1.076 694 A CA 0.555 52.600 52.037 0.013 0.000 0.773 694 A CB 0.721 19.739 19.000 0.030 0.000 1.010 694 A HN 1.648 nan 8.150 nan 0.000 0.493 695 V N -1.411 118.530 119.914 0.046 0.000 3.041 695 V HA 0.186 4.305 4.120 -0.003 0.000 0.260 695 V C 0.401 176.524 176.094 0.049 0.000 1.105 695 V CA 1.002 63.328 62.300 0.043 0.000 1.125 695 V CB -0.943 30.906 31.823 0.043 0.000 0.730 695 V HN 0.622 nan 8.190 nan 0.000 0.479 696 K N -0.218 120.217 120.400 0.059 0.000 2.542 696 K HA 0.377 4.696 4.320 -0.003 0.000 0.259 696 K C -2.097 174.573 176.600 0.117 0.000 0.932 696 K CA -0.419 55.910 56.287 0.069 0.000 0.820 696 K CB 2.522 35.039 32.500 0.029 0.000 1.345 696 K HN 0.195 nan 8.250 nan 0.000 0.432 697 Y N 3.052 123.349 120.300 -0.005 0.000 2.331 697 Y HA 0.582 5.130 4.550 -0.003 0.000 0.338 697 Y C -1.182 174.717 175.900 -0.001 0.000 0.992 697 Y CA -0.792 57.294 58.100 -0.024 0.000 1.121 697 Y CB 0.831 39.229 38.460 -0.104 0.000 1.184 697 Y HN 0.479 nan 8.280 nan 0.000 0.469 698 L N 5.992 126.824 121.223 -0.653 0.000 2.431 698 L HA 0.516 4.855 4.340 -0.003 0.000 0.266 698 L C -0.945 175.552 176.870 -0.621 0.000 0.978 698 L CA -0.816 53.728 54.840 -0.493 0.000 0.822 698 L CB 2.599 44.496 42.059 -0.271 0.000 1.310 698 L HN 0.587 nan 8.230 nan 0.000 0.409 699 E N 1.587 121.542 120.200 -0.409 0.000 2.221 699 E HA 0.715 5.064 4.350 -0.003 0.000 0.268 699 E C -1.127 175.359 176.600 -0.190 0.000 0.933 699 E CA -0.617 55.603 56.400 -0.299 0.000 0.809 699 E CB 2.674 32.288 29.700 -0.144 0.000 1.190 699 E HN 0.695 nan 8.360 nan 0.000 0.406 700 C N -0.439 118.759 119.300 -0.170 0.000 3.306 700 C HA 0.776 5.234 4.460 -0.003 0.000 0.335 700 C C -0.969 173.971 174.990 -0.083 0.000 1.382 700 C CA -0.913 58.036 59.018 -0.115 0.000 1.254 700 C CB 1.220 28.880 27.740 -0.134 0.000 1.555 700 C HN 0.622 nan 8.230 nan 0.000 0.463 701 S N 0.233 115.910 115.700 -0.038 0.000 2.647 701 S HA 0.657 5.125 4.470 -0.003 0.000 0.300 701 S C 0.764 175.392 174.600 0.047 0.000 1.129 701 S CA 0.320 58.515 58.200 -0.009 0.000 1.029 701 S CB 1.464 64.650 63.200 -0.024 0.000 1.007 701 S HN 2.170 nan 8.310 nan 0.000 0.484 702 A N 4.576 127.461 122.820 0.109 0.000 1.933 702 A HA 0.000 4.318 4.320 -0.003 0.000 0.218 702 A C 1.874 179.626 177.584 0.281 0.000 1.175 702 A CA 1.576 53.744 52.037 0.218 0.000 0.628 702 A CB -0.697 18.473 19.000 0.282 0.000 0.814 702 A HN 0.896 nan 8.150 nan 0.000 0.444 703 L N 0.145 121.443 121.223 0.126 0.000 2.005 703 L HA -0.088 4.250 4.340 -0.003 0.000 0.207 703 L C 2.655 179.469 176.870 -0.093 0.000 1.072 703 L CA 2.905 57.619 54.840 -0.209 0.000 0.744 703 L CB -0.709 41.046 42.059 -0.506 0.000 0.895 703 L HN 0.517 nan 8.230 nan 0.000 0.433 704 T N -4.656 109.866 114.554 -0.054 0.000 3.057 704 T HA 0.037 4.385 4.350 -0.003 0.000 0.254 704 T C 1.028 175.736 174.700 0.013 0.000 1.094 704 T CA 0.542 62.623 62.100 -0.030 0.000 1.088 704 T CB -0.011 68.834 68.868 -0.038 0.000 0.934 704 T HN 0.560 nan 8.240 nan 0.000 0.497 705 Q N -0.604 119.220 119.800 0.041 0.000 2.385 705 Q HA -0.181 4.157 4.340 -0.003 0.000 0.215 705 Q C 0.336 176.362 176.000 0.043 0.000 0.671 705 Q CA 0.573 56.417 55.803 0.068 0.000 1.335 705 Q CB -1.545 27.242 28.738 0.081 0.000 1.425 705 Q HN 0.678 nan 8.270 nan 0.000 0.781 706 R N 0.658 121.167 120.500 0.014 0.000 2.484 706 R HA 0.208 4.546 4.340 -0.003 0.000 0.293 706 R C 1.326 177.618 176.300 -0.014 0.000 1.023 706 R CA 1.593 57.692 56.100 -0.002 0.000 1.037 706 R CB -0.012 30.278 30.300 -0.016 0.000 0.951 706 R HN 0.380 nan 8.270 nan 0.000 0.418 707 G N 3.589 112.379 108.800 -0.015 0.000 2.175 707 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.265 707 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.265 707 G C 0.432 175.302 174.900 -0.050 0.000 0.979 707 G CA 0.425 45.500 45.100 -0.041 0.000 0.663 707 G HN 0.576 nan 8.290 nan 0.000 0.533 708 L N 0.400 121.626 121.223 0.005 0.000 2.005 708 L HA 0.236 4.574 4.340 -0.003 0.000 0.207 708 L C 2.738 179.644 176.870 0.060 0.000 1.072 708 L CA 2.902 57.765 54.840 0.039 0.000 0.744 708 L CB -0.543 41.605 42.059 0.149 0.000 0.895 708 L HN 0.326 nan 8.230 nan 0.000 0.433 709 K N -1.319 119.172 120.400 0.152 0.000 2.103 709 K HA -0.160 4.158 4.320 -0.003 0.000 0.207 709 K C 1.864 178.509 176.600 0.076 0.000 1.048 709 K CA 1.857 58.274 56.287 0.217 0.000 0.930 709 K CB -0.420 32.213 32.500 0.222 0.000 0.716 709 K HN 0.392 nan 8.250 nan 0.000 0.444 710 T N 1.158 115.713 114.554 0.002 0.000 2.833 710 T HA -0.098 4.250 4.350 -0.003 0.000 0.269 710 T C 1.999 176.619 174.700 -0.132 0.000 1.054 710 T CA 0.976 63.051 62.100 -0.041 0.000 1.135 710 T CB -0.155 68.687 68.868 -0.043 0.000 0.869 710 T HN -0.042 nan 8.240 nan 0.000 0.466 711 V N 0.893 120.645 119.914 -0.270 0.000 2.255 711 V HA -0.170 3.948 4.120 -0.003 0.000 0.247 711 V C 2.060 177.817 176.094 -0.562 0.000 1.051 711 V CA 1.827 63.826 62.300 -0.502 0.000 1.018 711 V CB -0.697 30.641 31.823 -0.809 0.000 0.641 711 V HN 0.458 nan 8.190 nan 0.000 0.445 712 F N 0.021 119.810 119.950 -0.268 0.000 2.416 712 F HA -0.008 4.518 4.527 -0.003 0.000 0.296 712 F C 2.114 177.868 175.800 -0.077 0.000 1.099 712 F CA 1.319 59.177 58.000 -0.238 0.000 1.427 712 F CB -0.612 38.066 39.000 -0.537 0.000 1.079 712 F HN 0.197 nan 8.300 nan 0.000 0.536 713 D N 0.233 120.686 120.400 0.089 0.000 2.097 713 D HA -0.160 4.479 4.640 -0.003 0.000 0.195 713 D C 2.103 178.426 176.300 0.039 0.000 0.989 713 D CA 1.327 55.376 54.000 0.083 0.000 0.827 713 D CB 0.102 40.945 40.800 0.072 0.000 0.966 713 D HN 0.028 nan 8.370 nan 0.000 0.456 714 E N 0.116 120.310 120.200 -0.010 0.000 2.106 714 E HA -0.103 4.245 4.350 -0.003 0.000 0.192 714 E C 2.118 178.712 176.600 -0.010 0.000 0.984 714 E CA 0.806 57.197 56.400 -0.016 0.000 0.806 714 E CB -0.430 29.243 29.700 -0.045 0.000 0.750 714 E HN 0.366 nan 8.360 nan 0.000 0.458 715 A N 1.548 124.351 122.820 -0.028 0.000 1.873 715 A HA -0.202 4.117 4.320 -0.003 0.000 0.218 715 A C 2.351 179.962 177.584 0.044 0.000 1.193 715 A CA 1.479 53.518 52.037 0.004 0.000 0.629 715 A CB -0.786 18.224 19.000 0.017 0.000 0.826 715 A HN 0.188 nan 8.150 nan 0.000 0.447 716 I N -1.126 119.486 120.570 0.069 0.000 2.179 716 I HA -0.266 3.902 4.170 -0.003 0.000 0.242 716 I C 2.765 178.915 176.117 0.054 0.000 1.088 716 I CA 1.497 62.842 61.300 0.075 0.000 1.357 716 I CB -0.341 37.715 38.000 0.094 0.000 1.051 716 I HN 0.280 nan 8.210 nan 0.000 0.409 717 R N 0.642 121.169 120.500 0.046 0.000 2.152 717 R HA -0.110 4.228 4.340 -0.003 0.000 0.232 717 R C 2.348 178.668 176.300 0.033 0.000 1.117 717 R CA 1.277 57.400 56.100 0.037 0.000 0.981 717 R CB -0.383 29.936 30.300 0.033 0.000 0.870 717 R HN 0.371 nan 8.270 nan 0.000 0.451 718 A N 0.321 123.160 122.820 0.032 0.000 2.067 718 A HA -0.063 4.255 4.320 -0.003 0.000 0.219 718 A C 2.121 179.726 177.584 0.034 0.000 1.158 718 A CA 1.075 53.132 52.037 0.032 0.000 0.661 718 A CB 0.004 19.024 19.000 0.033 0.000 0.801 718 A HN 0.113 nan 8.150 nan 0.000 0.452 719 V N -0.837 119.098 119.914 0.035 0.000 2.575 719 V HA -0.003 4.116 4.120 -0.003 0.000 0.242 719 V C 2.257 178.370 176.094 0.031 0.000 1.045 719 V CA 1.201 63.520 62.300 0.032 0.000 1.065 719 V CB -0.403 31.440 31.823 0.033 0.000 0.717 719 V HN 0.511 nan 8.190 nan 0.000 0.467 720 L N -0.986 120.257 121.223 0.034 0.000 2.354 720 L HA 0.134 4.473 4.340 -0.003 0.000 0.212 720 L C 0.852 177.739 176.870 0.028 0.000 1.091 720 L CA 0.290 55.149 54.840 0.032 0.000 0.828 720 L CB 0.131 42.212 42.059 0.037 0.000 0.973 720 L HN 0.386 nan 8.230 nan 0.000 0.461 721 C N 0.000 119.317 119.300 0.029 0.000 2.653 721 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 721 C CA 0.000 59.034 59.018 0.026 0.000 1.963 721 C CB 0.000 27.756 27.740 0.027 0.000 2.134 721 C HN 0.000 nan 8.230 nan 0.000 0.568