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 3ocs_1_A DATA FIRST_RESID 395 DATA SEQUENCE WEIDPKDLTF LKELGTGQFG VVKYGKWRGQ YDVAIKMIKE GSMSEDEFIE DATA SEQUENCE EAKVMMNLSH EKLVQLYGVC TKQRPIFIIT EYMANGCLLN YLREMRHRFQ DATA SEQUENCE TQQLLEMCKD VCEAMEYLES KQFLHRDLAA RNCLVNDQGV VKVSDFGLSR DATA SEQUENCE YVLDDEYTSS VGSKFPVRWS PPEVLMYSKF SSKSDIWAFG VLMWEIYSLG DATA SEQUENCE KMPYERFTNS ETAEHIAQGL RLYRPHLASE KVYTIMYSCW HEKADERPTF DATA SEQUENCE KILLSNILDV MDEN 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 395 W HA 0.000 nan 4.660 nan 0.000 0.303 395 W C 0.000 176.514 176.519 -0.009 0.000 1.175 395 W CA 0.000 57.331 57.345 -0.023 0.000 1.226 395 W CB 0.000 29.436 29.460 -0.039 0.000 1.126 396 E N 3.447 123.646 120.200 -0.000 0.000 2.070 396 E HA 0.574 4.928 4.350 0.006 0.000 0.282 396 E C 0.179 176.809 176.600 0.051 0.000 1.104 396 E CA -0.117 56.292 56.400 0.015 0.000 0.876 396 E CB 0.237 29.938 29.700 0.001 0.000 1.055 396 E HN 0.481 nan 8.360 nan 0.000 0.401 397 I N 3.271 123.889 120.570 0.079 0.000 2.519 397 I HA 0.074 4.248 4.170 0.006 0.000 0.287 397 I C 0.458 176.667 176.117 0.154 0.000 1.047 397 I CA -0.432 60.961 61.300 0.156 0.000 1.381 397 I CB 0.865 38.973 38.000 0.181 0.000 1.417 397 I HN 0.501 nan 8.210 nan 0.000 0.540 398 D N 8.862 129.373 120.400 0.184 0.000 2.339 398 D HA 0.112 4.755 4.640 0.006 0.000 0.256 398 D C -1.529 174.839 176.300 0.112 0.000 1.214 398 D CA -2.147 51.917 54.000 0.106 0.000 0.877 398 D CB 1.396 42.242 40.800 0.077 0.000 1.111 398 D HN 0.211 nan 8.370 nan 0.000 0.478 399 P HA -0.153 nan 4.420 nan 0.000 0.222 399 P C 1.111 178.425 177.300 0.024 0.000 1.147 399 P CA 1.283 64.436 63.100 0.088 0.000 0.790 399 P CB 0.047 31.751 31.700 0.007 0.000 0.780 400 K N 0.412 120.804 120.400 -0.013 0.000 2.281 400 K HA -0.162 4.162 4.320 0.006 0.000 0.203 400 K C 1.577 178.128 176.600 -0.082 0.000 1.046 400 K CA 1.826 58.081 56.287 -0.053 0.000 0.938 400 K CB -1.600 30.869 32.500 -0.053 0.000 0.737 400 K HN 0.161 nan 8.250 nan 0.000 0.458 401 D N -0.436 119.925 120.400 -0.065 0.000 2.349 401 D HA 0.134 4.778 4.640 0.006 0.000 0.224 401 D C -0.055 176.171 176.300 -0.123 0.000 1.029 401 D CA 0.186 54.075 54.000 -0.184 0.000 0.879 401 D CB 0.048 40.668 40.800 -0.299 0.000 0.906 401 D HN 0.434 nan 8.370 nan 0.000 0.528 402 L N 0.452 121.668 121.223 -0.012 0.000 2.295 402 L HA 0.326 4.670 4.340 0.006 0.000 0.285 402 L C 0.074 176.867 176.870 -0.130 0.000 1.035 402 L CA -0.238 54.611 54.840 0.015 0.000 0.806 402 L CB 1.855 43.969 42.059 0.092 0.000 1.214 402 L HN -0.330 nan 8.230 nan 0.000 0.426 403 T N 3.005 117.507 114.554 -0.086 0.000 2.772 403 T HA 0.455 4.809 4.350 0.006 0.000 0.288 403 T C -0.320 174.382 174.700 0.004 0.000 0.994 403 T CA -0.417 61.618 62.100 -0.107 0.000 0.951 403 T CB 0.396 69.213 68.868 -0.086 0.000 0.933 403 T HN 0.037 nan 8.240 nan 0.000 0.447 404 F N 3.293 123.184 119.950 -0.099 0.000 2.443 404 F HA 0.318 4.848 4.527 0.006 0.000 0.353 404 F C 0.743 176.471 175.800 -0.120 0.000 1.101 404 F CA -1.251 56.673 58.000 -0.127 0.000 1.226 404 F CB 0.665 39.610 39.000 -0.091 0.000 1.140 404 F HN 0.346 nan 8.300 nan 0.000 0.557 405 L N 2.066 123.310 121.223 0.036 0.000 2.694 405 L HA 0.312 4.656 4.340 0.006 0.000 0.228 405 L C 0.686 177.614 176.870 0.097 0.000 1.048 405 L CA 0.755 55.608 54.840 0.023 0.000 0.887 405 L CB -0.657 41.348 42.059 -0.089 0.000 1.265 405 L HN 0.563 nan 8.230 nan 0.000 0.492 406 K N -0.043 120.420 120.400 0.105 0.000 2.562 406 K HA 0.596 4.920 4.320 0.006 0.000 0.267 406 K C -0.636 175.990 176.600 0.042 0.000 0.938 406 K CA -0.710 55.646 56.287 0.115 0.000 0.840 406 K CB 1.023 33.648 32.500 0.207 0.000 1.390 406 K HN -0.045 nan 8.250 nan 0.000 0.428 407 E N 1.996 122.203 120.200 0.013 0.000 2.316 407 E HA 0.270 4.624 4.350 0.006 0.000 0.275 407 E C 0.172 176.781 176.600 0.015 0.000 1.029 407 E CA -0.340 56.047 56.400 -0.021 0.000 0.871 407 E CB 1.212 30.901 29.700 -0.019 0.000 1.022 407 E HN 0.575 nan 8.360 nan 0.000 0.418 408 L N 1.395 122.623 121.223 0.009 0.000 2.693 408 L HA 0.226 4.570 4.340 0.006 0.000 0.235 408 L C 1.060 177.940 176.870 0.017 0.000 1.127 408 L CA 0.273 55.138 54.840 0.041 0.000 0.914 408 L CB 0.120 42.230 42.059 0.084 0.000 1.193 408 L HN 0.764 nan 8.230 nan 0.000 0.502 409 G N -0.084 108.713 108.800 -0.006 0.000 2.396 409 G HA2 -0.133 3.831 3.960 0.006 0.000 0.254 409 G HA3 -0.133 3.831 3.960 0.006 0.000 0.254 409 G C -0.655 174.231 174.900 -0.023 0.000 1.248 409 G CA -0.649 44.446 45.100 -0.009 0.000 1.033 409 G HN -0.109 nan 8.290 nan 0.000 0.502 410 T N 0.218 114.759 114.554 -0.022 0.000 2.876 410 T HA 0.780 5.133 4.350 0.006 0.000 0.289 410 T C 0.635 175.310 174.700 -0.042 0.000 1.014 410 T CA 0.504 62.586 62.100 -0.029 0.000 0.986 410 T CB 1.602 70.456 68.868 -0.023 0.000 1.021 410 T HN 1.655 nan 8.240 nan 0.000 0.458 411 G N 0.472 109.237 108.800 -0.058 0.000 3.251 411 G HA2 0.436 4.399 3.960 0.006 0.000 0.248 411 G HA3 0.436 4.399 3.960 0.006 0.000 0.248 411 G C 0.396 175.195 174.900 -0.169 0.000 1.320 411 G CA -0.359 44.680 45.100 -0.103 0.000 0.982 411 G HN 0.531 nan 8.290 nan 0.000 0.575 412 Q N -0.828 118.780 119.800 -0.320 0.000 2.297 412 Q HA 0.129 4.473 4.340 0.006 0.000 0.204 412 Q C 1.482 177.101 176.000 -0.635 0.000 0.962 412 Q CA 1.387 56.890 55.803 -0.500 0.000 0.879 412 Q CB -0.377 27.896 28.738 -0.775 0.000 0.947 412 Q HN 0.521 nan 8.270 nan 0.000 0.462 413 F N -0.307 119.555 119.950 -0.147 0.000 2.795 413 F HA 0.300 4.831 4.527 0.006 0.000 0.303 413 F C 1.495 177.245 175.800 -0.083 0.000 1.186 413 F CA 0.081 58.011 58.000 -0.117 0.000 1.415 413 F CB -0.290 38.624 39.000 -0.143 0.000 1.106 413 F HN 0.227 nan 8.300 nan 0.000 0.558 414 G N 0.022 108.843 108.800 0.035 0.000 2.475 414 G HA2 -0.209 3.755 3.960 0.006 0.000 0.223 414 G HA3 -0.209 3.755 3.960 0.006 0.000 0.223 414 G C -0.691 174.207 174.900 -0.003 0.000 1.201 414 G CA -0.672 44.439 45.100 0.018 0.000 0.962 414 G HN -0.029 nan 8.290 nan 0.000 0.586 415 V N 0.703 120.607 119.914 -0.017 0.000 2.614 415 V HA 0.499 4.622 4.120 0.006 0.000 0.291 415 V C 0.767 176.806 176.094 -0.091 0.000 1.049 415 V CA -0.136 62.130 62.300 -0.057 0.000 1.038 415 V CB 1.169 32.946 31.823 -0.076 0.000 0.980 415 V HN 0.914 nan 8.190 nan 0.000 0.481 416 V N 5.283 125.139 119.914 -0.098 0.000 2.604 416 V HA 0.558 4.681 4.120 0.006 0.000 0.305 416 V C -0.150 175.854 176.094 -0.151 0.000 1.043 416 V CA -0.967 61.265 62.300 -0.113 0.000 0.888 416 V CB 1.929 33.726 31.823 -0.043 0.000 0.995 416 V HN 0.854 nan 8.190 nan 0.000 0.429 417 K N 2.357 122.617 120.400 -0.232 0.000 2.385 417 K HA 0.528 4.851 4.320 0.006 0.000 0.248 417 K C -1.556 174.984 176.600 -0.101 0.000 0.955 417 K CA -0.860 55.272 56.287 -0.258 0.000 0.816 417 K CB 2.958 35.066 32.500 -0.653 0.000 1.250 417 K HN 0.725 nan 8.250 nan 0.000 0.434 418 Y N 0.197 120.413 120.300 -0.139 0.000 2.308 418 Y HA 0.540 5.093 4.550 0.006 0.000 0.329 418 Y C -0.064 175.776 175.900 -0.100 0.000 1.111 418 Y CA 0.076 58.087 58.100 -0.150 0.000 1.179 418 Y CB 1.307 39.626 38.460 -0.235 0.000 1.201 418 Y HN 0.707 nan 8.280 nan 0.000 0.483 419 G N 4.709 112.991 108.800 -0.864 0.000 2.682 419 G HA2 0.447 4.410 3.960 0.006 0.000 0.303 419 G HA3 0.447 4.410 3.960 0.006 0.000 0.303 419 G C -1.970 172.591 174.900 -0.565 0.000 1.341 419 G CA -1.247 43.473 45.100 -0.633 0.000 0.784 419 G HN 0.525 nan 8.290 nan 0.000 0.497 420 K N -0.685 119.578 120.400 -0.229 0.000 2.318 420 K HA 0.385 4.709 4.320 0.006 0.000 0.249 420 K C -1.816 174.855 176.600 0.119 0.000 0.942 420 K CA -0.649 55.609 56.287 -0.049 0.000 0.808 420 K CB 3.104 35.561 32.500 -0.073 0.000 1.189 420 K HN 0.500 nan 8.250 nan 0.000 0.428 421 W N 3.214 124.540 121.300 0.044 0.000 2.429 421 W HA 0.239 4.903 4.660 0.006 0.000 0.314 421 W C 0.016 176.584 176.519 0.082 0.000 1.062 421 W CA -0.245 57.143 57.345 0.071 0.000 1.211 421 W CB 0.729 30.245 29.460 0.095 0.000 1.305 421 W HN 0.679 nan 8.180 nan 0.000 0.476 422 R N 4.647 124.806 120.500 -0.568 0.000 3.405 422 R HA -0.225 4.119 4.340 0.006 0.000 0.258 422 R C 1.123 177.262 176.300 -0.269 0.000 1.030 422 R CA 1.115 56.871 56.100 -0.574 0.000 0.691 422 R CB -1.873 27.848 30.300 -0.965 0.000 1.093 422 R HN 1.318 nan 8.270 nan 0.000 0.448 423 G N -0.418 108.281 108.800 -0.168 0.000 2.180 423 G HA2 -0.409 3.554 3.960 0.006 0.000 0.263 423 G HA3 -0.409 3.554 3.960 0.006 0.000 0.263 423 G C 0.423 175.256 174.900 -0.112 0.000 0.989 423 G CA 1.190 46.218 45.100 -0.121 0.000 0.692 423 G HN 0.606 nan 8.290 nan 0.000 0.526 424 Q N -1.982 117.748 119.800 -0.117 0.000 2.563 424 Q HA 0.295 4.638 4.340 0.006 0.000 0.236 424 Q C 0.070 175.966 176.000 -0.172 0.000 0.792 424 Q CA -0.312 55.359 55.803 -0.219 0.000 0.960 424 Q CB 0.723 29.196 28.738 -0.442 0.000 1.304 424 Q HN 0.493 nan 8.270 nan 0.000 0.566 425 Y N 2.539 122.927 120.300 0.147 0.000 2.327 425 Y HA 0.208 4.761 4.550 0.006 0.000 0.336 425 Y C -0.440 175.556 175.900 0.160 0.000 1.035 425 Y CA -1.052 57.147 58.100 0.165 0.000 1.165 425 Y CB 0.866 39.435 38.460 0.182 0.000 1.181 425 Y HN 0.083 nan 8.280 nan 0.000 0.494 426 D N 3.222 123.823 120.400 0.335 0.000 2.458 426 D HA 0.248 4.891 4.640 0.006 0.000 0.243 426 D C -0.275 176.240 176.300 0.359 0.000 1.146 426 D CA 0.419 54.602 54.000 0.304 0.000 0.877 426 D CB 1.001 42.061 40.800 0.433 0.000 1.176 426 D HN 0.369 nan 8.370 nan 0.000 0.461 427 V N -1.544 118.513 119.914 0.238 0.000 3.114 427 V HA 0.884 5.008 4.120 0.006 0.000 0.308 427 V C -0.748 175.492 176.094 0.243 0.000 1.168 427 V CA -1.249 61.239 62.300 0.313 0.000 1.015 427 V CB 1.771 33.772 31.823 0.297 0.000 1.050 427 V HN 0.537 nan 8.190 nan 0.000 0.433 428 A N 2.609 125.588 122.820 0.266 0.000 2.312 428 A HA 0.939 5.262 4.320 0.006 0.000 0.326 428 A C -0.677 176.953 177.584 0.076 0.000 1.172 428 A CA -0.660 51.489 52.037 0.186 0.000 0.821 428 A CB 0.712 19.834 19.000 0.203 0.000 1.166 428 A HN 0.981 nan 8.150 nan 0.000 0.493 429 I N 2.162 122.719 120.570 -0.022 0.000 2.411 429 I HA 0.246 4.420 4.170 0.006 0.000 0.284 429 I C -0.118 175.891 176.117 -0.179 0.000 1.012 429 I CA -0.174 61.067 61.300 -0.099 0.000 1.119 429 I CB 1.838 39.740 38.000 -0.164 0.000 1.261 429 I HN 0.539 nan 8.210 nan 0.000 0.448 430 K N 7.047 127.389 120.400 -0.097 0.000 2.297 430 K HA 0.515 4.838 4.320 0.006 0.000 0.286 430 K C -0.649 175.900 176.600 -0.085 0.000 1.053 430 K CA -0.269 55.968 56.287 -0.082 0.000 0.940 430 K CB 1.086 33.563 32.500 -0.038 0.000 1.019 430 K HN 0.537 nan 8.250 nan 0.000 0.475 431 M N 4.579 124.120 119.600 -0.098 0.000 2.069 431 M HA 0.243 4.726 4.480 0.006 0.000 0.349 431 M C -0.313 176.029 176.300 0.071 0.000 1.194 431 M CA -0.726 54.593 55.300 0.032 0.000 1.081 431 M CB 0.681 33.266 32.600 -0.025 0.000 1.500 431 M HN 0.249 nan 8.290 nan 0.000 0.438 432 I N 4.439 125.059 120.570 0.083 0.000 2.483 432 I HA 0.049 4.222 4.170 0.006 0.000 0.291 432 I C 0.782 176.925 176.117 0.045 0.000 1.112 432 I CA 0.169 61.467 61.300 -0.003 0.000 1.350 432 I CB -0.366 37.530 38.000 -0.174 0.000 1.419 432 I HN 0.669 nan 8.210 nan 0.000 0.523 433 K N 5.885 126.331 120.400 0.076 0.000 2.472 433 K HA 0.015 4.339 4.320 0.006 0.000 0.280 433 K C 0.391 177.027 176.600 0.059 0.000 1.028 433 K CA 0.120 56.448 56.287 0.069 0.000 1.045 433 K CB 0.489 33.031 32.500 0.070 0.000 0.902 433 K HN 0.764 nan 8.250 nan 0.000 0.478 434 E N 2.424 122.653 120.200 0.048 0.000 2.465 434 E HA 0.170 4.523 4.350 0.006 0.000 0.260 434 E C 1.099 177.725 176.600 0.044 0.000 0.980 434 E CA 0.355 56.778 56.400 0.038 0.000 0.927 434 E CB -0.267 29.453 29.700 0.034 0.000 0.934 434 E HN 0.856 nan 8.360 nan 0.000 0.459 435 G N 1.059 109.885 108.800 0.044 0.000 2.225 435 G HA2 -0.316 3.647 3.960 0.006 0.000 0.254 435 G HA3 -0.316 3.647 3.960 0.006 0.000 0.254 435 G C 1.534 176.477 174.900 0.072 0.000 0.988 435 G CA 1.349 46.480 45.100 0.052 0.000 0.625 435 G HN 1.958 nan 8.290 nan 0.000 0.527 436 S N -1.067 114.690 115.700 0.095 0.000 2.501 436 S HA 0.557 5.030 4.470 0.006 0.000 0.220 436 S C 0.935 175.686 174.600 0.251 0.000 0.997 436 S CA 1.113 59.405 58.200 0.153 0.000 0.919 436 S CB 0.243 63.556 63.200 0.188 0.000 0.778 436 S HN 0.981 nan 8.310 nan 0.000 0.523 437 M N 1.152 120.847 119.600 0.158 0.000 2.518 437 M HA 0.457 4.941 4.480 0.006 0.000 0.300 437 M C -1.128 175.217 176.300 0.075 0.000 1.175 437 M CA -0.413 54.955 55.300 0.113 0.000 0.890 437 M CB 2.272 34.710 32.600 -0.270 0.000 1.710 437 M HN 0.030 nan 8.290 nan 0.000 0.453 438 S N 2.495 118.280 115.700 0.140 0.000 3.530 438 S HA 0.127 4.600 4.470 0.006 0.000 0.279 438 S C 0.648 175.316 174.600 0.112 0.000 1.280 438 S CA -0.103 58.187 58.200 0.149 0.000 0.946 438 S CB -0.255 63.080 63.200 0.225 0.000 1.501 438 S HN 0.822 nan 8.310 nan 0.000 0.498 439 E N 2.098 122.325 120.200 0.046 0.000 2.046 439 E HA -0.167 4.187 4.350 0.006 0.000 0.190 439 E C 1.569 178.201 176.600 0.054 0.000 0.982 439 E CA 1.458 57.874 56.400 0.028 0.000 0.800 439 E CB -0.041 29.659 29.700 0.001 0.000 0.756 439 E HN 0.848 nan 8.360 nan 0.000 0.449 440 D N 1.048 121.472 120.400 0.039 0.000 2.144 440 D HA -0.179 4.464 4.640 0.006 0.000 0.200 440 D C 1.950 178.261 176.300 0.019 0.000 0.978 440 D CA 1.944 55.956 54.000 0.019 0.000 0.833 440 D CB -0.357 40.453 40.800 0.018 0.000 0.961 440 D HN 0.210 nan 8.370 nan 0.000 0.470 441 E N 0.392 120.633 120.200 0.070 0.000 2.058 441 E HA -0.149 4.204 4.350 0.006 0.000 0.194 441 E C 1.956 178.568 176.600 0.020 0.000 0.997 441 E CA 1.342 57.814 56.400 0.120 0.000 0.801 441 E CB -1.526 28.329 29.700 0.257 0.000 0.746 441 E HN 0.542 nan 8.360 nan 0.000 0.450 442 F N 0.499 120.237 119.950 -0.354 0.000 2.075 442 F HA -0.057 4.473 4.527 0.006 0.000 0.297 442 F C 2.367 177.932 175.800 -0.391 0.000 1.113 442 F CA 1.988 59.504 58.000 -0.806 0.000 1.218 442 F CB -0.088 38.396 39.000 -0.859 0.000 0.984 442 F HN 0.159 nan 8.300 nan 0.000 0.472 443 I N 0.444 120.774 120.570 -0.399 0.000 2.226 443 I HA -0.269 3.905 4.170 0.006 0.000 0.245 443 I C 2.350 178.277 176.117 -0.316 0.000 1.100 443 I CA 1.705 62.759 61.300 -0.410 0.000 1.374 443 I CB -0.605 37.307 38.000 -0.147 0.000 1.057 443 I HN 0.214 nan 8.210 nan 0.000 0.413 444 E N 1.640 121.728 120.200 -0.186 0.000 2.160 444 E HA -0.253 4.101 4.350 0.006 0.000 0.195 444 E C 1.802 178.328 176.600 -0.123 0.000 0.991 444 E CA 2.108 58.440 56.400 -0.113 0.000 0.810 444 E CB -0.016 29.659 29.700 -0.041 0.000 0.742 444 E HN 0.543 nan 8.360 nan 0.000 0.466 445 E N -1.006 119.088 120.200 -0.177 0.000 2.562 445 E HA 0.509 4.863 4.350 0.006 0.000 0.214 445 E C 1.539 178.045 176.600 -0.158 0.000 0.979 445 E CA 0.536 56.884 56.400 -0.087 0.000 1.002 445 E CB -0.191 29.562 29.700 0.088 0.000 1.048 445 E HN 0.366 nan 8.360 nan 0.000 0.488 446 A N 0.788 123.353 122.820 -0.425 0.000 2.121 446 A HA 0.198 4.521 4.320 0.006 0.000 0.218 446 A C 2.531 179.983 177.584 -0.219 0.000 1.154 446 A CA 2.040 53.773 52.037 -0.507 0.000 0.679 446 A CB -0.605 17.726 19.000 -1.114 0.000 0.795 446 A HN 0.621 nan 8.150 nan 0.000 0.458 447 K N -0.470 119.839 120.400 -0.151 0.000 2.057 447 K HA -0.000 4.323 4.320 0.006 0.000 0.207 447 K C 1.960 178.538 176.600 -0.037 0.000 1.049 447 K CA 1.645 57.882 56.287 -0.082 0.000 0.931 447 K CB -1.490 30.972 32.500 -0.063 0.000 0.714 447 K HN 0.305 nan 8.250 nan 0.000 0.440 448 V N 0.905 120.818 119.914 -0.002 0.000 2.332 448 V HA -0.315 3.809 4.120 0.006 0.000 0.248 448 V C 2.623 178.689 176.094 -0.047 0.000 1.055 448 V CA 2.421 64.736 62.300 0.025 0.000 1.038 448 V CB -0.409 31.494 31.823 0.134 0.000 0.651 448 V HN 0.695 nan 8.190 nan 0.000 0.450 449 M N -0.977 118.618 119.600 -0.009 0.000 2.132 449 M HA -0.185 4.299 4.480 0.006 0.000 0.263 449 M C 2.180 178.492 176.300 0.018 0.000 1.065 449 M CA 1.950 57.228 55.300 -0.037 0.000 1.122 449 M CB -0.085 32.600 32.600 0.141 0.000 1.365 449 M HN 0.255 nan 8.290 nan 0.000 0.411 450 M N -0.421 119.182 119.600 0.004 0.000 2.229 450 M HA -0.174 4.310 4.480 0.006 0.000 0.264 450 M C 1.227 177.533 176.300 0.010 0.000 1.063 450 M CA 1.528 56.837 55.300 0.014 0.000 1.114 450 M CB -0.761 31.833 32.600 -0.009 0.000 1.387 450 M HN 0.403 nan 8.290 nan 0.000 0.420 451 N N 0.434 119.129 118.700 -0.009 0.000 2.521 451 N HA 0.089 4.833 4.740 0.006 0.000 0.188 451 N C -0.200 175.320 175.510 0.016 0.000 1.146 451 N CA -0.155 52.895 53.050 -0.001 0.000 0.893 451 N CB 0.056 38.540 38.487 -0.005 0.000 0.975 451 N HN 0.288 nan 8.380 nan 0.000 0.451 452 L N 0.992 122.209 121.223 -0.011 0.000 2.433 452 L HA 0.113 4.456 4.340 0.006 0.000 0.275 452 L C 0.164 177.051 176.870 0.028 0.000 1.128 452 L CA 0.071 54.932 54.840 0.035 0.000 0.875 452 L CB 0.862 42.814 42.059 -0.179 0.000 1.171 452 L HN -0.089 nan 8.230 nan 0.000 0.463 453 S N 3.601 119.314 115.700 0.020 0.000 2.779 453 S HA 0.465 4.938 4.470 0.006 0.000 0.293 453 S C -1.185 173.150 174.600 -0.441 0.000 1.150 453 S CA -0.498 57.614 58.200 -0.147 0.000 1.057 453 S CB 0.426 63.590 63.200 -0.060 0.000 1.021 453 S HN 0.664 nan 8.310 nan 0.000 0.485 454 H N 2.538 121.290 119.070 -0.530 0.000 3.079 454 H HA 0.227 4.786 4.556 0.005 0.000 0.356 454 H C 0.377 175.517 175.328 -0.313 0.000 1.221 454 H CA -0.320 55.366 56.048 -0.604 0.000 1.185 454 H CB 2.032 31.215 29.762 -0.965 0.000 1.882 454 H HN 0.637 nan 8.280 nan 0.000 0.543 455 E N 2.139 121.982 120.200 -0.595 0.000 2.204 455 E HA -0.101 4.252 4.350 0.006 0.000 0.195 455 E C 0.428 176.987 176.600 -0.068 0.000 0.990 455 E CA 1.403 57.634 56.400 -0.283 0.000 0.821 455 E CB 0.295 29.807 29.700 -0.313 0.000 0.750 455 E HN 0.311 nan 8.360 nan 0.000 0.477 456 K N -0.056 120.454 120.400 0.183 0.000 2.397 456 K HA 0.239 4.562 4.320 0.006 0.000 0.202 456 K C -0.182 176.456 176.600 0.062 0.000 1.022 456 K CA -0.058 56.316 56.287 0.146 0.000 1.141 456 K CB 0.308 32.909 32.500 0.167 0.000 0.857 456 K HN 0.197 nan 8.250 nan 0.000 0.514 457 L N 1.043 122.277 121.223 0.017 0.000 2.322 457 L HA 0.300 4.644 4.340 0.006 0.000 0.279 457 L C 0.041 176.947 176.870 0.061 0.000 1.036 457 L CA -1.060 53.762 54.840 -0.029 0.000 0.807 457 L CB 1.916 43.818 42.059 -0.262 0.000 1.226 457 L HN -0.300 nan 8.230 nan 0.000 0.433 458 V N 3.779 123.800 119.914 0.178 0.000 2.381 458 V HA 0.023 4.147 4.120 0.006 0.000 0.257 458 V C 0.382 176.534 176.094 0.096 0.000 1.057 458 V CA -0.586 61.769 62.300 0.091 0.000 1.013 458 V CB 0.248 32.108 31.823 0.063 0.000 1.069 458 V HN 0.659 nan 8.190 nan 0.000 0.484 459 Q N 3.945 123.694 119.800 -0.084 0.000 2.330 459 Q HA 0.173 4.516 4.340 0.006 0.000 0.279 459 Q C -0.422 175.397 176.000 -0.302 0.000 1.024 459 Q CA -0.125 55.587 55.803 -0.151 0.000 0.900 459 Q CB 1.032 29.591 28.738 -0.298 0.000 1.221 459 Q HN 0.514 nan 8.270 nan 0.000 0.396 460 L N 3.434 124.600 121.223 -0.095 0.000 2.295 460 L HA 0.090 4.434 4.340 0.006 0.000 0.288 460 L C 0.860 177.687 176.870 -0.070 0.000 1.079 460 L CA 0.264 55.031 54.840 -0.122 0.000 0.830 460 L CB 0.069 42.114 42.059 -0.023 0.000 1.200 460 L HN 0.633 nan 8.230 nan 0.000 0.438 461 Y N 2.238 122.513 120.300 -0.042 0.000 2.286 461 Y HA 0.224 4.778 4.550 0.006 0.000 0.293 461 Y C 1.540 177.372 175.900 -0.114 0.000 1.124 461 Y CA 0.136 58.166 58.100 -0.118 0.000 1.178 461 Y CB 0.345 38.686 38.460 -0.199 0.000 1.010 461 Y HN 0.659 nan 8.280 nan 0.000 0.536 462 G N -0.752 108.105 108.800 0.094 0.000 2.340 462 G HA2 0.408 4.372 3.960 0.006 0.000 0.299 462 G HA3 0.408 4.372 3.960 0.006 0.000 0.299 462 G C -1.919 173.035 174.900 0.089 0.000 1.291 462 G CA -0.271 44.860 45.100 0.052 0.000 0.841 462 G HN 0.122 nan 8.290 nan 0.000 0.500 463 V N -3.627 116.336 119.914 0.081 0.000 3.102 463 V HA 0.835 4.958 4.120 0.006 0.000 0.312 463 V C -0.512 175.639 176.094 0.095 0.000 1.135 463 V CA -1.156 61.214 62.300 0.118 0.000 1.022 463 V CB 1.472 33.362 31.823 0.112 0.000 1.056 463 V HN 1.244 nan 8.190 nan 0.000 0.436 464 C N 2.093 121.447 119.300 0.089 0.000 2.316 464 C HA 0.713 5.176 4.460 0.006 0.000 0.324 464 C C 1.218 176.148 174.990 -0.100 0.000 1.226 464 C CA 0.358 59.356 59.018 -0.034 0.000 1.450 464 C CB 0.332 27.983 27.740 -0.149 0.000 2.123 464 C HN 1.120 nan 8.230 nan 0.000 0.454 465 T N -2.026 112.482 114.554 -0.076 0.000 3.043 465 T HA 0.118 4.472 4.350 0.006 0.000 0.272 465 T C 0.935 175.587 174.700 -0.080 0.000 0.990 465 T CA -0.019 62.040 62.100 -0.067 0.000 0.897 465 T CB -0.101 68.746 68.868 -0.034 0.000 1.111 465 T HN 0.398 nan 8.240 nan 0.000 0.529 466 K N 1.560 121.902 120.400 -0.097 0.000 2.417 466 K HA 0.319 4.643 4.320 0.006 0.000 0.196 466 K C 0.254 176.797 176.600 -0.094 0.000 1.023 466 K CA 0.217 56.456 56.287 -0.080 0.000 1.122 466 K CB 0.210 32.671 32.500 -0.065 0.000 0.850 466 K HN 0.718 nan 8.250 nan 0.000 0.521 467 Q N -1.493 118.227 119.800 -0.133 0.000 2.615 467 Q HA 0.738 5.081 4.340 0.006 0.000 0.298 467 Q C -0.539 175.386 176.000 -0.125 0.000 1.023 467 Q CA -1.006 54.715 55.803 -0.136 0.000 0.768 467 Q CB 0.874 29.491 28.738 -0.202 0.000 1.500 467 Q HN 0.022 nan 8.270 nan 0.000 0.441 468 R N 0.744 121.194 120.500 -0.084 0.000 2.621 468 R HA 0.766 5.110 4.340 0.006 0.000 0.292 468 R C -2.634 173.663 176.300 -0.003 0.000 0.969 468 R CA -1.652 54.422 56.100 -0.044 0.000 0.887 468 R CB -0.432 29.858 30.300 -0.016 0.000 1.180 468 R HN 0.732 nan 8.270 nan 0.000 0.450 469 P HA 0.324 nan 4.420 nan 0.000 0.272 469 P C 0.233 177.539 177.300 0.010 0.000 1.223 469 P CA -0.474 62.668 63.100 0.070 0.000 0.784 469 P CB 0.443 32.241 31.700 0.164 0.000 0.923 470 I N -1.307 119.262 120.570 -0.001 0.000 2.938 470 I HA 0.312 4.486 4.170 0.006 0.000 0.285 470 I C -0.578 175.662 176.117 0.205 0.000 1.182 470 I CA -0.242 61.038 61.300 -0.032 0.000 1.388 470 I CB -0.074 37.918 38.000 -0.014 0.000 1.390 470 I HN -0.034 nan 8.210 nan 0.000 0.600 471 F N 4.491 124.457 119.950 0.026 0.000 2.480 471 F HA 0.632 5.162 4.527 0.006 0.000 0.329 471 F C 0.144 175.958 175.800 0.023 0.000 1.091 471 F CA -1.559 56.464 58.000 0.038 0.000 0.972 471 F CB 1.393 40.457 39.000 0.106 0.000 1.150 471 F HN 0.307 nan 8.300 nan 0.000 0.467 472 I N 4.455 125.134 120.570 0.181 0.000 2.389 472 I HA 0.354 4.527 4.170 0.006 0.000 0.288 472 I C -0.970 175.202 176.117 0.091 0.000 0.999 472 I CA -0.705 60.652 61.300 0.095 0.000 1.129 472 I CB 1.654 39.623 38.000 -0.052 0.000 1.288 472 I HN 0.267 nan 8.210 nan 0.000 0.444 473 I N 5.880 126.520 120.570 0.116 0.000 2.354 473 I HA 0.382 4.556 4.170 0.006 0.000 0.292 473 I C 0.561 176.707 176.117 0.049 0.000 0.989 473 I CA -0.013 61.360 61.300 0.123 0.000 1.188 473 I CB 1.706 39.817 38.000 0.185 0.000 1.342 473 I HN 0.581 nan 8.210 nan 0.000 0.457 474 T N 1.068 115.618 114.554 -0.006 0.000 2.907 474 T HA 0.532 4.886 4.350 0.006 0.000 0.290 474 T C -0.272 174.261 174.700 -0.277 0.000 1.066 474 T CA -0.976 60.977 62.100 -0.245 0.000 1.012 474 T CB 1.325 70.093 68.868 -0.167 0.000 1.184 474 T HN 0.595 nan 8.240 nan 0.000 0.522 475 E N 0.175 119.995 120.200 -0.633 0.000 2.481 475 E HA 0.036 4.390 4.350 0.006 0.000 0.263 475 E C -1.290 175.373 176.600 0.104 0.000 0.992 475 E CA -0.298 55.992 56.400 -0.184 0.000 0.938 475 E CB 0.234 29.810 29.700 -0.208 0.000 0.933 475 E HN 0.607 nan 8.360 nan 0.000 0.453 476 Y N 4.849 125.227 120.300 0.130 0.000 2.323 476 Y HA 0.312 4.866 4.550 0.006 0.000 0.331 476 Y C -0.715 175.232 175.900 0.078 0.000 1.092 476 Y CA -0.847 57.333 58.100 0.133 0.000 1.150 476 Y CB 0.965 39.575 38.460 0.251 0.000 1.200 476 Y HN 0.403 nan 8.280 nan 0.000 0.472 477 M N 6.557 125.698 119.600 -0.764 0.000 2.053 477 M HA 0.354 4.838 4.480 0.006 0.000 0.297 477 M C 0.532 176.318 176.300 -0.855 0.000 0.921 477 M CA -0.494 54.456 55.300 -0.584 0.000 0.918 477 M CB 1.122 33.543 32.600 -0.299 0.000 1.499 477 M HN 0.908 nan 8.290 nan 0.000 0.422 478 A N 2.822 125.229 122.820 -0.688 0.000 2.015 478 A HA -0.066 4.258 4.320 0.006 0.000 0.219 478 A C 1.441 178.882 177.584 -0.237 0.000 1.163 478 A CA 1.425 53.183 52.037 -0.465 0.000 0.646 478 A CB -0.213 18.720 19.000 -0.111 0.000 0.806 478 A HN 0.796 nan 8.150 nan 0.000 0.448 479 N N -0.205 118.360 118.700 -0.224 0.000 2.383 479 N HA 0.207 4.951 4.740 0.006 0.000 0.192 479 N C 1.073 176.520 175.510 -0.105 0.000 1.141 479 N CA 0.930 53.900 53.050 -0.134 0.000 0.851 479 N CB 0.158 38.516 38.487 -0.214 0.000 0.976 479 N HN 0.599 nan 8.380 nan 0.000 0.465 480 G N 0.911 109.621 108.800 -0.151 0.000 2.601 480 G HA2 -0.318 3.645 3.960 0.006 0.000 0.252 480 G HA3 -0.318 3.645 3.960 0.006 0.000 0.252 480 G C 0.286 175.147 174.900 -0.066 0.000 1.294 480 G CA -0.128 44.922 45.100 -0.083 0.000 0.912 480 G HN 0.503 nan 8.290 nan 0.000 0.574 481 C N -0.582 118.711 119.300 -0.013 0.000 2.601 481 C HA 0.653 5.117 4.460 0.006 0.000 0.409 481 C C 2.185 177.199 174.990 0.040 0.000 1.293 481 C CA 0.034 59.051 59.018 -0.001 0.000 2.101 481 C CB 0.508 28.252 27.740 0.007 0.000 2.639 481 C HN 1.476 nan 8.230 nan 0.000 0.592 482 L N 2.615 123.853 121.223 0.025 0.000 2.043 482 L HA -0.096 4.248 4.340 0.006 0.000 0.212 482 L C 2.145 179.085 176.870 0.117 0.000 1.075 482 L CA 2.025 56.907 54.840 0.070 0.000 0.752 482 L CB -1.002 41.074 42.059 0.028 0.000 0.891 482 L HN 0.914 nan 8.230 nan 0.000 0.432 483 L N 0.048 121.321 121.223 0.083 0.000 1.989 483 L HA -0.238 4.106 4.340 0.006 0.000 0.211 483 L C 2.232 179.163 176.870 0.102 0.000 1.071 483 L CA 1.940 56.834 54.840 0.090 0.000 0.749 483 L CB -1.115 40.995 42.059 0.085 0.000 0.890 483 L HN 0.390 nan 8.230 nan 0.000 0.431 484 N N -1.410 117.353 118.700 0.105 0.000 2.166 484 N HA -0.244 4.499 4.740 0.006 0.000 0.186 484 N C 1.833 177.434 175.510 0.151 0.000 1.019 484 N CA 1.604 54.719 53.050 0.109 0.000 0.856 484 N CB -0.652 37.889 38.487 0.090 0.000 0.993 484 N HN 0.529 nan 8.380 nan 0.000 0.426 485 Y N 1.680 122.012 120.300 0.054 0.000 2.181 485 Y HA -0.073 4.480 4.550 0.005 0.000 0.288 485 Y C 2.153 178.162 175.900 0.183 0.000 1.146 485 Y CA 1.225 59.382 58.100 0.096 0.000 1.164 485 Y CB -0.461 38.051 38.460 0.086 0.000 0.982 485 Y HN -0.035 nan 8.280 nan 0.000 0.515 486 L N -0.252 121.087 121.223 0.193 0.000 2.012 486 L HA -0.291 4.052 4.340 0.006 0.000 0.210 486 L C 2.609 179.539 176.870 0.101 0.000 1.073 486 L CA 1.924 56.832 54.840 0.113 0.000 0.748 486 L CB -0.499 41.551 42.059 -0.015 0.000 0.891 486 L HN 0.153 nan 8.230 nan 0.000 0.431 487 R N -0.643 119.887 120.500 0.049 0.000 2.092 487 R HA -0.112 4.231 4.340 0.006 0.000 0.231 487 R C 2.193 178.482 176.300 -0.019 0.000 1.119 487 R CA 0.844 56.951 56.100 0.011 0.000 0.970 487 R CB -0.205 30.114 30.300 0.032 0.000 0.864 487 R HN 0.326 nan 8.270 nan 0.000 0.440 488 E N 0.041 120.230 120.200 -0.019 0.000 2.150 488 E HA -0.088 4.265 4.350 0.006 0.000 0.193 488 E C 1.335 177.856 176.600 -0.131 0.000 0.985 488 E CA 0.974 57.344 56.400 -0.050 0.000 0.814 488 E CB 0.240 29.920 29.700 -0.032 0.000 0.752 488 E HN 0.284 nan 8.360 nan 0.000 0.466 489 M N -0.412 119.047 119.600 -0.236 0.000 2.496 489 M HA 0.181 4.664 4.480 0.006 0.000 0.330 489 M C 1.533 177.546 176.300 -0.478 0.000 1.133 489 M CA -0.101 54.915 55.300 -0.473 0.000 0.964 489 M CB 0.237 32.278 32.600 -0.932 0.000 1.401 489 M HN -0.030 nan 8.290 nan 0.000 0.520 490 R N 1.036 121.404 120.500 -0.222 0.000 2.140 490 R HA -0.215 4.128 4.340 0.006 0.000 0.250 490 R C 1.037 177.157 176.300 -0.301 0.000 1.150 490 R CA 2.239 58.215 56.100 -0.208 0.000 0.966 490 R CB -0.209 29.861 30.300 -0.383 0.000 0.869 490 R HN 0.445 nan 8.270 nan 0.000 0.445 491 H N -1.347 117.660 119.070 -0.104 0.000 2.547 491 H HA 0.169 4.728 4.556 0.006 0.000 0.266 491 H C 1.478 176.725 175.328 -0.135 0.000 0.988 491 H CA 0.457 56.450 56.048 -0.091 0.000 1.147 491 H CB 0.343 30.057 29.762 -0.079 0.000 1.365 491 H HN 0.205 nan 8.280 nan 0.000 0.589 492 R N -0.387 119.987 120.500 -0.211 0.000 2.307 492 R HA 0.115 4.459 4.340 0.006 0.000 0.200 492 R C -0.463 175.679 176.300 -0.264 0.000 0.893 492 R CA -0.182 55.753 56.100 -0.275 0.000 1.042 492 R CB 0.494 30.542 30.300 -0.420 0.000 1.059 492 R HN 0.081 nan 8.270 nan 0.000 0.530 493 F N 2.301 122.202 119.950 -0.081 0.000 2.495 493 F HA 0.154 4.684 4.527 0.005 0.000 0.365 493 F C 1.235 177.005 175.800 -0.051 0.000 1.090 493 F CA -0.123 57.830 58.000 -0.078 0.000 1.235 493 F CB 0.276 39.206 39.000 -0.117 0.000 1.119 493 F HN 0.016 nan 8.300 nan 0.000 0.562 494 Q N 0.679 120.581 119.800 0.170 0.000 2.260 494 Q HA 0.349 4.692 4.340 0.006 0.000 0.242 494 Q C 1.218 177.271 176.000 0.087 0.000 0.932 494 Q CA -0.097 55.767 55.803 0.103 0.000 0.891 494 Q CB 0.267 29.051 28.738 0.076 0.000 1.222 494 Q HN 0.830 nan 8.270 nan 0.000 0.453 495 T N -2.654 111.946 114.554 0.076 0.000 2.803 495 T HA -0.169 4.185 4.350 0.006 0.000 0.269 495 T C 2.095 176.840 174.700 0.075 0.000 1.052 495 T CA 2.331 64.482 62.100 0.085 0.000 1.136 495 T CB -0.544 68.412 68.868 0.147 0.000 0.864 495 T HN 1.040 nan 8.240 nan 0.000 0.467 496 Q N 1.261 121.104 119.800 0.072 0.000 2.135 496 Q HA -0.176 4.167 4.340 0.006 0.000 0.204 496 Q C 2.251 178.279 176.000 0.046 0.000 0.981 496 Q CA 2.027 57.870 55.803 0.066 0.000 0.856 496 Q CB -1.142 27.633 28.738 0.061 0.000 0.902 496 Q HN 0.891 nan 8.270 nan 0.000 0.425 497 Q N -0.303 119.523 119.800 0.044 0.000 2.123 497 Q HA 0.068 4.412 4.340 0.006 0.000 0.199 497 Q C 2.361 178.312 176.000 -0.080 0.000 0.966 497 Q CA 1.185 57.012 55.803 0.040 0.000 0.845 497 Q CB -0.091 28.740 28.738 0.155 0.000 0.907 497 Q HN 0.672 nan 8.270 nan 0.000 0.439 498 L N 0.158 121.257 121.223 -0.206 0.000 2.046 498 L HA -0.206 4.137 4.340 0.006 0.000 0.208 498 L C 2.321 179.008 176.870 -0.305 0.000 1.077 498 L CA 0.608 55.165 54.840 -0.472 0.000 0.747 498 L CB -0.451 41.076 42.059 -0.887 0.000 0.896 498 L HN 0.250 nan 8.230 nan 0.000 0.432 499 L N 0.317 121.501 121.223 -0.065 0.000 2.093 499 L HA -0.188 4.155 4.340 0.006 0.000 0.208 499 L C 2.474 179.386 176.870 0.070 0.000 1.085 499 L CA 1.695 56.603 54.840 0.112 0.000 0.755 499 L CB -0.541 41.619 42.059 0.169 0.000 0.904 499 L HN 0.190 nan 8.230 nan 0.000 0.435 500 E N -0.604 119.618 120.200 0.036 0.000 2.085 500 E HA -0.266 4.088 4.350 0.006 0.000 0.194 500 E C 2.146 178.766 176.600 0.034 0.000 0.994 500 E CA 1.967 58.392 56.400 0.042 0.000 0.801 500 E CB -0.245 29.478 29.700 0.039 0.000 0.743 500 E HN 0.502 nan 8.360 nan 0.000 0.453 501 M N -0.655 118.938 119.600 -0.012 0.000 2.080 501 M HA -0.214 4.269 4.480 0.006 0.000 0.260 501 M C 2.472 178.799 176.300 0.046 0.000 1.068 501 M CA 1.445 56.735 55.300 -0.018 0.000 1.109 501 M CB -0.430 32.104 32.600 -0.110 0.000 1.342 501 M HN 0.278 nan 8.290 nan 0.000 0.405 502 C N 0.359 119.698 119.300 0.064 0.000 2.413 502 C HA -0.177 4.286 4.460 0.006 0.000 0.276 502 C C 2.759 177.916 174.990 0.278 0.000 1.236 502 C CA 1.104 60.238 59.018 0.192 0.000 1.735 502 C CB -0.988 26.877 27.740 0.207 0.000 2.031 502 C HN 0.534 nan 8.230 nan 0.000 0.474 503 K N 0.806 121.313 120.400 0.177 0.000 2.026 503 K HA -0.190 4.134 4.320 0.006 0.000 0.208 503 K C 1.560 178.227 176.600 0.113 0.000 1.048 503 K CA 2.021 58.392 56.287 0.141 0.000 0.929 503 K CB -0.289 32.271 32.500 0.100 0.000 0.713 503 K HN 0.389 nan 8.250 nan 0.000 0.439 504 D N 0.385 120.842 120.400 0.095 0.000 2.106 504 D HA -0.172 4.471 4.640 0.006 0.000 0.191 504 D C 1.979 178.325 176.300 0.076 0.000 0.997 504 D CA 1.366 55.411 54.000 0.075 0.000 0.834 504 D CB -0.351 40.480 40.800 0.053 0.000 0.956 504 D HN 0.065 nan 8.370 nan 0.000 0.448 505 V N 0.364 120.358 119.914 0.134 0.000 2.358 505 V HA -0.235 3.888 4.120 0.006 0.000 0.246 505 V C 2.719 178.834 176.094 0.035 0.000 1.047 505 V CA 1.306 63.701 62.300 0.159 0.000 1.035 505 V CB -0.450 31.567 31.823 0.324 0.000 0.658 505 V HN 0.346 nan 8.190 nan 0.000 0.452 506 C N 0.168 119.507 119.300 0.063 0.000 2.425 506 C HA -0.152 4.311 4.460 0.006 0.000 0.277 506 C C 2.696 177.562 174.990 -0.207 0.000 1.280 506 C CA 1.401 60.275 59.018 -0.240 0.000 1.744 506 C CB -0.980 26.702 27.740 -0.097 0.000 1.989 506 C HN 0.651 nan 8.230 nan 0.000 0.491 507 E N 0.453 120.599 120.200 -0.089 0.000 2.051 507 E HA -0.151 4.202 4.350 0.006 0.000 0.192 507 E C 2.408 178.819 176.600 -0.316 0.000 0.991 507 E CA 1.377 57.722 56.400 -0.092 0.000 0.799 507 E CB -0.273 29.469 29.700 0.070 0.000 0.748 507 E HN 0.728 nan 8.360 nan 0.000 0.449 508 A N 1.211 123.848 122.820 -0.305 0.000 1.877 508 A HA -0.195 4.129 4.320 0.006 0.000 0.216 508 A C 2.144 179.491 177.584 -0.395 0.000 1.186 508 A CA 1.399 53.189 52.037 -0.411 0.000 0.620 508 A CB -0.302 18.580 19.000 -0.197 0.000 0.822 508 A HN 0.117 nan 8.150 nan 0.000 0.443 509 M N -0.590 118.705 119.600 -0.508 0.000 2.175 509 M HA -0.072 4.411 4.480 0.006 0.000 0.264 509 M C 2.000 177.876 176.300 -0.707 0.000 1.063 509 M CA 1.292 56.068 55.300 -0.873 0.000 1.119 509 M CB -1.317 30.180 32.600 -1.837 0.000 1.377 509 M HN 0.556 nan 8.290 nan 0.000 0.415 510 E N -0.056 119.887 120.200 -0.428 0.000 2.085 510 E HA -0.238 4.115 4.350 0.006 0.000 0.194 510 E C 2.017 178.556 176.600 -0.103 0.000 0.994 510 E CA 1.378 57.710 56.400 -0.113 0.000 0.801 510 E CB -0.362 29.316 29.700 -0.036 0.000 0.743 510 E HN 0.556 nan 8.360 nan 0.000 0.453 511 Y N 1.223 121.338 120.300 -0.309 0.000 2.114 511 Y HA -0.198 4.355 4.550 0.005 0.000 0.284 511 Y C 2.361 178.147 175.900 -0.190 0.000 1.143 511 Y CA 1.862 59.796 58.100 -0.276 0.000 1.135 511 Y CB -0.516 37.636 38.460 -0.513 0.000 0.980 511 Y HN -0.025 nan 8.280 nan 0.000 0.499 512 L N 0.235 121.301 121.223 -0.262 0.000 2.012 512 L HA -0.254 4.089 4.340 0.006 0.000 0.210 512 L C 2.595 179.407 176.870 -0.095 0.000 1.073 512 L CA 2.057 56.779 54.840 -0.198 0.000 0.748 512 L CB -0.788 41.237 42.059 -0.056 0.000 0.891 512 L HN 0.353 nan 8.230 nan 0.000 0.431 513 E N 0.440 120.614 120.200 -0.044 0.000 2.070 513 E HA -0.289 4.065 4.350 0.006 0.000 0.197 513 E C 2.247 178.840 176.600 -0.011 0.000 1.004 513 E CA 1.934 58.373 56.400 0.064 0.000 0.805 513 E CB -0.014 29.806 29.700 0.201 0.000 0.744 513 E HN 0.507 nan 8.360 nan 0.000 0.451 514 S N -0.050 115.598 115.700 -0.087 0.000 2.419 514 S HA -0.102 4.372 4.470 0.006 0.000 0.235 514 S C 1.598 176.111 174.600 -0.146 0.000 1.019 514 S CA 0.874 59.010 58.200 -0.107 0.000 0.982 514 S CB -0.062 63.066 63.200 -0.119 0.000 0.789 514 S HN 0.101 nan 8.310 nan 0.000 0.490 515 K N 0.988 121.254 120.400 -0.224 0.000 2.417 515 K HA 0.208 4.532 4.320 0.006 0.000 0.196 515 K C 0.231 176.824 176.600 -0.012 0.000 1.023 515 K CA 0.103 56.286 56.287 -0.173 0.000 1.122 515 K CB -0.364 31.941 32.500 -0.325 0.000 0.850 515 K HN 0.630 nan 8.250 nan 0.000 0.521 516 Q N -0.140 119.668 119.800 0.013 0.000 2.453 516 Q HA -0.223 4.120 4.340 0.006 0.000 0.294 516 Q C -0.756 175.313 176.000 0.115 0.000 1.295 516 Q CA 0.551 56.389 55.803 0.058 0.000 0.853 516 Q CB -2.000 26.762 28.738 0.040 0.000 1.193 516 Q HN 0.238 nan 8.270 nan 0.000 0.461 517 F N 0.575 120.511 119.950 -0.024 0.000 2.467 517 F HA 0.475 5.006 4.527 0.006 0.000 0.336 517 F C -0.232 175.600 175.800 0.053 0.000 1.123 517 F CA -0.950 57.056 58.000 0.009 0.000 0.964 517 F CB 0.910 39.899 39.000 -0.018 0.000 1.136 517 F HN -0.048 nan 8.300 nan 0.000 0.447 518 L N 6.145 127.209 121.223 -0.264 0.000 2.334 518 L HA 0.209 4.553 4.340 0.006 0.000 0.277 518 L C 1.233 178.122 176.870 0.031 0.000 1.075 518 L CA -0.605 54.212 54.840 -0.038 0.000 0.804 518 L CB 1.132 43.164 42.059 -0.045 0.000 1.174 518 L HN 0.728 nan 8.230 nan 0.000 0.438 519 H N 3.445 122.614 119.070 0.164 0.000 2.294 519 H HA -0.011 4.549 4.556 0.006 0.000 0.306 519 H C 1.016 176.416 175.328 0.120 0.000 1.065 519 H CA 1.828 58.016 56.048 0.233 0.000 1.343 519 H CB 0.516 30.425 29.762 0.244 0.000 1.396 519 H HN 0.657 nan 8.280 nan 0.000 0.506 520 R N -1.165 119.551 120.500 0.359 0.000 3.405 520 R HA -0.153 4.191 4.340 0.006 0.000 0.458 520 R C -0.387 176.053 176.300 0.233 0.000 0.589 520 R CA 1.296 57.513 56.100 0.195 0.000 1.480 520 R CB -1.369 28.823 30.300 -0.180 0.000 2.107 520 R HN 0.315 nan 8.270 nan 0.000 0.379 521 D N 0.348 120.985 120.400 0.395 0.000 2.997 521 D HA 0.169 4.812 4.640 0.006 0.000 0.362 521 D C -1.205 175.042 176.300 -0.089 0.000 1.298 521 D CA -0.422 53.679 54.000 0.168 0.000 0.756 521 D CB 0.380 41.285 40.800 0.175 0.000 1.216 521 D HN 0.024 nan 8.370 nan 0.000 0.496 522 L N 1.556 122.638 121.223 -0.234 0.000 2.367 522 L HA 0.671 5.014 4.340 0.006 0.000 0.275 522 L C -0.417 176.337 176.870 -0.194 0.000 1.129 522 L CA 0.350 54.937 54.840 -0.423 0.000 0.839 522 L CB 0.685 42.659 42.059 -0.142 0.000 1.133 522 L HN 0.257 nan 8.230 nan 0.000 0.453 523 A N 3.673 126.354 122.820 -0.233 0.000 2.567 523 A HA 0.640 4.963 4.320 0.006 0.000 0.291 523 A C 0.362 177.888 177.584 -0.097 0.000 1.048 523 A CA -0.148 51.721 52.037 -0.281 0.000 0.661 523 A CB -0.002 18.383 19.000 -1.025 0.000 1.288 523 A HN 1.070 nan 8.150 nan 0.000 0.424 524 A N 0.394 123.236 122.820 0.038 0.000 2.019 524 A HA -0.124 4.200 4.320 0.006 0.000 0.219 524 A C 1.910 179.491 177.584 -0.005 0.000 1.164 524 A CA 2.040 54.105 52.037 0.047 0.000 0.644 524 A CB -0.618 18.446 19.000 0.107 0.000 0.805 524 A HN 1.125 nan 8.150 nan 0.000 0.449 525 R N -0.893 119.566 120.500 -0.069 0.000 2.189 525 R HA 0.006 4.349 4.340 0.006 0.000 0.223 525 R C -0.009 176.254 176.300 -0.062 0.000 1.092 525 R CA 1.415 57.474 56.100 -0.069 0.000 0.989 525 R CB -0.345 29.884 30.300 -0.118 0.000 0.876 525 R HN 0.306 nan 8.270 nan 0.000 0.457 526 N N 0.268 118.924 118.700 -0.073 0.000 2.380 526 N HA 0.160 4.903 4.740 0.006 0.000 0.255 526 N C -1.182 174.358 175.510 0.050 0.000 1.158 526 N CA -0.165 52.885 53.050 -0.000 0.000 0.878 526 N CB 0.737 39.244 38.487 0.034 0.000 1.138 526 N HN 0.142 nan 8.380 nan 0.000 0.509 527 C N 0.579 119.893 119.300 0.023 0.000 2.634 527 C HA 0.640 5.104 4.460 0.006 0.000 0.313 527 C C 0.047 175.038 174.990 0.001 0.000 1.198 527 C CA -0.808 58.231 59.018 0.035 0.000 1.605 527 C CB 1.391 29.148 27.740 0.029 0.000 2.196 527 C HN 0.212 nan 8.230 nan 0.000 0.486 528 L N 1.783 122.995 121.223 -0.019 0.000 2.309 528 L HA 0.883 5.227 4.340 0.006 0.000 0.261 528 L C -0.958 175.834 176.870 -0.131 0.000 1.021 528 L CA -0.812 53.983 54.840 -0.075 0.000 0.823 528 L CB 1.721 43.732 42.059 -0.080 0.000 1.366 528 L HN 0.287 nan 8.230 nan 0.000 0.423 529 V N 0.703 120.486 119.914 -0.219 0.000 2.531 529 V HA 0.336 4.460 4.120 0.006 0.000 0.301 529 V C -0.483 175.433 176.094 -0.298 0.000 1.034 529 V CA -0.851 61.253 62.300 -0.326 0.000 0.865 529 V CB 1.733 33.152 31.823 -0.673 0.000 0.995 529 V HN 0.917 nan 8.190 nan 0.000 0.424 530 N N 2.777 121.344 118.700 -0.221 0.000 2.418 530 N HA 0.144 4.888 4.740 0.006 0.000 0.283 530 N C 0.755 176.180 175.510 -0.142 0.000 1.267 530 N CA -0.177 52.770 53.050 -0.172 0.000 0.975 530 N CB 0.223 38.652 38.487 -0.097 0.000 1.167 530 N HN 0.644 nan 8.380 nan 0.000 0.581 531 D N -1.769 118.585 120.400 -0.077 0.000 2.350 531 D HA -0.180 4.464 4.640 0.006 0.000 0.216 531 D C 0.613 176.911 176.300 -0.005 0.000 0.968 531 D CA 1.293 55.276 54.000 -0.029 0.000 0.894 531 D CB -0.363 40.442 40.800 0.009 0.000 0.909 531 D HN 0.703 nan 8.370 nan 0.000 0.520 532 Q N -0.830 118.962 119.800 -0.013 0.000 2.219 532 Q HA 0.327 4.671 4.340 0.006 0.000 0.209 532 Q C 0.814 176.822 176.000 0.013 0.000 0.854 532 Q CA 0.225 56.034 55.803 0.010 0.000 0.960 532 Q CB 0.848 29.594 28.738 0.013 0.000 1.116 532 Q HN 0.435 nan 8.270 nan 0.000 0.500 533 G N 0.682 109.465 108.800 -0.028 0.000 2.159 533 G HA2 -0.251 3.712 3.960 0.006 0.000 0.256 533 G HA3 -0.251 3.712 3.960 0.006 0.000 0.256 533 G C 0.210 175.084 174.900 -0.043 0.000 0.977 533 G CA 0.074 45.160 45.100 -0.022 0.000 0.652 533 G HN 0.236 nan 8.290 nan 0.000 0.531 534 V N 1.193 121.073 119.914 -0.055 0.000 2.521 534 V HA 0.387 4.511 4.120 0.006 0.000 0.286 534 V C 1.126 177.174 176.094 -0.077 0.000 1.034 534 V CA -0.366 61.909 62.300 -0.042 0.000 1.045 534 V CB 1.531 33.339 31.823 -0.026 0.000 0.974 534 V HN 0.264 nan 8.190 nan 0.000 0.480 535 V N 6.330 126.214 119.914 -0.050 0.000 2.546 535 V HA 0.413 4.537 4.120 0.006 0.000 0.284 535 V C 0.209 176.295 176.094 -0.013 0.000 1.050 535 V CA -0.552 61.718 62.300 -0.050 0.000 0.981 535 V CB 1.214 33.022 31.823 -0.024 0.000 0.990 535 V HN 0.869 nan 8.190 nan 0.000 0.474 536 K N 2.831 123.225 120.400 -0.009 0.000 2.426 536 K HA 0.621 4.945 4.320 0.006 0.000 0.251 536 K C -1.412 175.229 176.600 0.068 0.000 0.941 536 K CA -0.890 55.412 56.287 0.026 0.000 0.808 536 K CB 2.641 35.151 32.500 0.017 0.000 1.265 536 K HN 0.373 nan 8.250 nan 0.000 0.432 537 V N 2.477 122.456 119.914 0.108 0.000 2.508 537 V HA 0.111 4.235 4.120 0.006 0.000 0.281 537 V C 0.114 176.430 176.094 0.369 0.000 1.041 537 V CA -0.168 62.261 62.300 0.214 0.000 1.016 537 V CB 0.822 32.772 31.823 0.212 0.000 0.984 537 V HN 0.901 nan 8.190 nan 0.000 0.478 538 S N 2.620 118.530 115.700 0.350 0.000 2.537 538 S HA 0.551 5.024 4.470 0.006 0.000 0.301 538 S C -0.213 174.476 174.600 0.149 0.000 1.092 538 S CA -0.667 57.673 58.200 0.233 0.000 1.048 538 S CB 1.664 64.912 63.200 0.081 0.000 1.053 538 S HN 0.784 nan 8.310 nan 0.000 0.501 539 D N 0.255 120.477 120.400 -0.297 0.000 2.945 539 D HA -0.147 4.496 4.640 0.006 0.000 0.225 539 D C -0.236 175.760 176.300 -0.507 0.000 1.158 539 D CA 0.857 54.620 54.000 -0.396 0.000 0.805 539 D CB -2.045 38.682 40.800 -0.122 0.000 1.098 539 D HN 0.658 nan 8.370 nan 0.000 0.426 540 F N -0.879 118.840 119.950 -0.384 0.000 2.608 540 F HA 0.367 4.898 4.527 0.006 0.000 0.380 540 F C 1.787 177.582 175.800 -0.008 0.000 1.083 540 F CA 0.093 57.703 58.000 -0.650 0.000 1.266 540 F CB 0.137 39.041 39.000 -0.161 0.000 1.076 540 F HN 0.071 nan 8.300 nan 0.000 0.574 541 G N 2.699 111.540 108.800 0.069 0.000 2.284 541 G HA2 -0.324 3.639 3.960 0.006 0.000 0.247 541 G HA3 -0.324 3.639 3.960 0.006 0.000 0.247 541 G C 0.800 175.758 174.900 0.096 0.000 1.012 541 G CA 0.283 45.463 45.100 0.134 0.000 0.618 541 G HN 0.709 nan 8.290 nan 0.000 0.521 542 L N 2.004 123.288 121.223 0.103 0.000 2.275 542 L HA -0.017 4.327 4.340 0.006 0.000 0.215 542 L C 3.114 180.080 176.870 0.160 0.000 1.119 542 L CA 1.799 56.786 54.840 0.245 0.000 0.790 542 L CB -0.445 41.742 42.059 0.213 0.000 0.919 542 L HN 0.574 nan 8.230 nan 0.000 0.443 543 S N 0.343 116.053 115.700 0.016 0.000 2.402 543 S HA -0.294 4.179 4.470 0.006 0.000 0.233 543 S C 2.447 177.019 174.600 -0.046 0.000 1.030 543 S CA 1.372 59.587 58.200 0.024 0.000 1.003 543 S CB -0.725 62.535 63.200 0.099 0.000 0.813 543 S HN 0.498 nan 8.310 nan 0.000 0.477 544 R N 0.611 120.946 120.500 -0.275 0.000 2.159 544 R HA -0.013 4.331 4.340 0.006 0.000 0.237 544 R C 1.782 177.798 176.300 -0.473 0.000 1.131 544 R CA 1.805 57.603 56.100 -0.503 0.000 0.982 544 R CB -1.836 27.961 30.300 -0.837 0.000 0.868 544 R HN 0.882 nan 8.270 nan 0.000 0.453 545 Y N -0.734 119.637 120.300 0.117 0.000 2.485 545 Y HA 0.336 4.890 4.550 0.006 0.000 0.260 545 Y C 0.507 176.519 175.900 0.188 0.000 1.173 545 Y CA -0.799 57.377 58.100 0.127 0.000 1.252 545 Y CB 0.297 38.798 38.460 0.068 0.000 1.123 545 Y HN -0.045 nan 8.280 nan 0.000 0.524 546 V N 3.087 123.143 119.914 0.237 0.000 2.521 546 V HA -0.026 4.097 4.120 0.006 0.000 0.286 546 V C 0.176 176.356 176.094 0.144 0.000 1.034 546 V CA -0.104 62.282 62.300 0.143 0.000 1.045 546 V CB 0.798 32.496 31.823 -0.208 0.000 0.974 546 V HN 0.242 nan 8.190 nan 0.000 0.480 547 L N 5.502 126.809 121.223 0.140 0.000 2.321 547 L HA 0.574 4.918 4.340 0.006 0.000 0.272 547 L C -0.552 176.366 176.870 0.081 0.000 1.050 547 L CA -0.005 54.902 54.840 0.112 0.000 0.893 547 L CB 0.716 42.840 42.059 0.110 0.000 1.272 547 L HN 0.669 nan 8.230 nan 0.000 0.435 548 D N 1.228 121.684 120.400 0.094 0.000 2.301 548 D HA 0.043 4.686 4.640 0.006 0.000 0.203 548 D C 0.194 176.575 176.300 0.134 0.000 1.300 548 D CA -0.352 53.703 54.000 0.090 0.000 0.899 548 D CB 1.323 42.155 40.800 0.054 0.000 1.597 548 D HN 0.223 nan 8.370 nan 0.000 0.538 549 D N 1.582 122.043 120.400 0.102 0.000 2.221 549 D HA -0.135 4.509 4.640 0.006 0.000 0.204 549 D C 1.452 177.816 176.300 0.107 0.000 0.982 549 D CA 0.849 54.906 54.000 0.095 0.000 0.857 549 D CB 0.474 41.312 40.800 0.062 0.000 0.934 549 D HN 0.491 nan 8.370 nan 0.000 0.475 550 E N -0.663 119.605 120.200 0.114 0.000 2.268 550 E HA -0.147 4.206 4.350 0.006 0.000 0.195 550 E C 1.695 178.407 176.600 0.187 0.000 0.995 550 E CA 0.414 56.886 56.400 0.121 0.000 0.836 550 E CB -0.094 29.668 29.700 0.104 0.000 0.763 550 E HN 0.511 nan 8.360 nan 0.000 0.491 551 Y N 0.883 121.232 120.300 0.082 0.000 2.441 551 Y HA -0.093 4.461 4.550 0.006 0.000 0.288 551 Y C 2.469 178.490 175.900 0.203 0.000 1.118 551 Y CA 1.717 59.875 58.100 0.097 0.000 1.215 551 Y CB 0.097 38.555 38.460 -0.003 0.000 1.118 551 Y HN 0.046 nan 8.280 nan 0.000 0.547 552 T N -2.231 112.479 114.554 0.259 0.000 3.014 552 T HA 0.026 4.380 4.350 0.006 0.000 0.263 552 T C 1.112 175.942 174.700 0.218 0.000 1.078 552 T CA 0.534 62.773 62.100 0.231 0.000 1.135 552 T CB -0.549 68.438 68.868 0.198 0.000 0.895 552 T HN 0.161 nan 8.240 nan 0.000 0.480 553 S N 1.722 117.497 115.700 0.125 0.000 2.523 553 S HA 0.322 4.796 4.470 0.006 0.000 0.275 553 S C 1.551 175.987 174.600 -0.274 0.000 1.281 553 S CA -0.142 58.037 58.200 -0.035 0.000 1.050 553 S CB 0.847 64.028 63.200 -0.032 0.000 0.937 553 S HN 0.546 nan 8.310 nan 0.000 0.492 554 S N 3.490 118.766 115.700 -0.706 0.000 2.469 554 S HA -0.110 4.364 4.470 0.006 0.000 0.238 554 S C 1.368 175.572 174.600 -0.660 0.000 0.998 554 S CA 1.044 58.401 58.200 -1.405 0.000 0.957 554 S CB -0.776 61.743 63.200 -1.135 0.000 0.764 554 S HN 1.154 nan 8.310 nan 0.000 0.514 555 V N -1.808 117.901 119.914 -0.342 0.000 3.542 555 V HA 0.532 4.655 4.120 0.006 0.000 0.296 555 V C 0.987 177.031 176.094 -0.083 0.000 1.364 555 V CA -0.313 61.878 62.300 -0.183 0.000 1.118 555 V CB -0.892 30.846 31.823 -0.142 0.000 0.972 555 V HN 0.377 nan 8.190 nan 0.000 0.430 556 G N 0.176 108.945 108.800 -0.052 0.000 2.544 556 G HA2 0.312 4.276 3.960 0.006 0.000 0.242 556 G HA3 0.312 4.276 3.960 0.006 0.000 0.242 556 G C 0.728 175.674 174.900 0.077 0.000 1.247 556 G CA 0.419 45.542 45.100 0.037 0.000 0.840 556 G HN 0.249 nan 8.290 nan 0.000 0.578 557 S N 0.117 115.865 115.700 0.080 0.000 2.474 557 S HA -0.041 4.432 4.470 0.006 0.000 0.235 557 S C 2.005 176.680 174.600 0.125 0.000 0.997 557 S CA 0.906 59.161 58.200 0.091 0.000 0.949 557 S CB -0.043 63.202 63.200 0.073 0.000 0.766 557 S HN 0.633 nan 8.310 nan 0.000 0.517 558 K N -0.265 120.224 120.400 0.148 0.000 2.353 558 K HA 0.190 4.514 4.320 0.006 0.000 0.195 558 K C 0.048 176.721 176.600 0.121 0.000 1.031 558 K CA -0.308 56.085 56.287 0.176 0.000 1.079 558 K CB 0.225 32.874 32.500 0.247 0.000 0.857 558 K HN 0.263 nan 8.250 nan 0.000 0.535 559 F N 4.406 124.304 119.950 -0.086 0.000 2.529 559 F HA 0.063 4.594 4.527 0.006 0.000 0.365 559 F C -1.812 173.949 175.800 -0.066 0.000 1.102 559 F CA -2.229 55.631 58.000 -0.232 0.000 1.271 559 F CB 0.747 39.652 39.000 -0.158 0.000 1.120 559 F HN -0.091 nan 8.300 nan 0.000 0.579 560 P HA 0.015 nan 4.420 nan 0.000 0.226 560 P C 0.900 178.374 177.300 0.291 0.000 1.783 560 P CA 0.285 63.402 63.100 0.028 0.000 0.980 560 P CB 0.109 31.730 31.700 -0.133 0.000 1.967 561 V N 2.100 122.258 119.914 0.406 0.000 2.282 561 V HA -0.269 3.855 4.120 0.006 0.000 0.249 561 V C 2.463 178.640 176.094 0.138 0.000 1.057 561 V CA 1.968 64.450 62.300 0.303 0.000 1.032 561 V CB -0.920 30.999 31.823 0.161 0.000 0.645 561 V HN 0.343 nan 8.190 nan 0.000 0.447 562 R N -1.344 119.238 120.500 0.135 0.000 2.328 562 R HA -0.088 4.255 4.340 0.006 0.000 0.207 562 R C 1.602 177.725 176.300 -0.295 0.000 1.056 562 R CA 0.958 56.941 56.100 -0.194 0.000 1.016 562 R CB -0.105 29.915 30.300 -0.467 0.000 0.872 562 R HN 0.586 nan 8.270 nan 0.000 0.471 563 W N 0.092 121.493 121.300 0.168 0.000 3.132 563 W HA 0.319 4.982 4.660 0.005 0.000 0.364 563 W C -0.284 176.393 176.519 0.264 0.000 1.129 563 W CA -0.327 57.166 57.345 0.247 0.000 1.815 563 W CB 0.628 30.189 29.460 0.169 0.000 1.099 563 W HN -0.148 nan 8.180 nan 0.000 0.605 564 S N 2.020 117.830 115.700 0.184 0.000 2.472 564 S HA 0.400 4.874 4.470 0.006 0.000 0.303 564 S C -2.105 171.972 174.600 -0.872 0.000 1.099 564 S CA -1.056 57.053 58.200 -0.151 0.000 1.077 564 S CB 2.237 65.441 63.200 0.006 0.000 1.031 564 S HN -0.173 nan 8.310 nan 0.000 0.487 565 P HA 0.279 nan 4.420 nan 0.000 0.276 565 P C -2.333 174.420 177.300 -0.912 0.000 1.261 565 P CA -1.578 60.474 63.100 -1.747 0.000 0.800 565 P CB 0.069 31.203 31.700 -0.945 0.000 1.066 566 P HA -0.190 nan 4.420 nan 0.000 0.216 566 P C 1.499 178.588 177.300 -0.352 0.000 1.150 566 P CA 1.672 64.502 63.100 -0.449 0.000 0.843 566 P CB -0.178 31.343 31.700 -0.300 0.000 0.787 567 E N -0.347 119.700 120.200 -0.255 0.000 2.274 567 E HA -0.067 4.286 4.350 0.006 0.000 0.194 567 E C 1.767 178.264 176.600 -0.172 0.000 0.996 567 E CA 1.007 57.371 56.400 -0.061 0.000 0.840 567 E CB -1.180 28.549 29.700 0.049 0.000 0.772 567 E HN 0.097 nan 8.360 nan 0.000 0.491 568 V N 1.789 121.501 119.914 -0.337 0.000 2.323 568 V HA -0.184 3.939 4.120 0.006 0.000 0.244 568 V C 2.676 178.573 176.094 -0.328 0.000 1.041 568 V CA 1.249 63.290 62.300 -0.432 0.000 1.025 568 V CB -0.488 30.980 31.823 -0.591 0.000 0.656 568 V HN 0.180 nan 8.190 nan 0.000 0.451 569 L N -1.013 120.007 121.223 -0.339 0.000 2.042 569 L HA -0.236 4.107 4.340 0.006 0.000 0.210 569 L C 2.467 179.082 176.870 -0.424 0.000 1.076 569 L CA 1.840 56.464 54.840 -0.361 0.000 0.749 569 L CB -0.462 41.390 42.059 -0.344 0.000 0.893 569 L HN 0.331 nan 8.230 nan 0.000 0.432 570 M N -2.110 117.165 119.600 -0.542 0.000 2.248 570 M HA -0.082 4.401 4.480 0.006 0.000 0.265 570 M C 1.202 177.013 176.300 -0.815 0.000 1.079 570 M CA 1.677 56.489 55.300 -0.814 0.000 1.150 570 M CB 0.092 31.944 32.600 -1.248 0.000 1.366 570 M HN 0.131 nan 8.290 nan 0.000 0.433 571 Y N -1.501 118.708 120.300 -0.150 0.000 2.527 571 Y HA 0.336 4.890 4.550 0.006 0.000 0.247 571 Y C 0.887 176.735 175.900 -0.087 0.000 1.138 571 Y CA -0.482 57.553 58.100 -0.107 0.000 1.228 571 Y CB 0.447 38.851 38.460 -0.093 0.000 1.252 571 Y HN 0.042 nan 8.280 nan 0.000 0.531 572 S N 0.232 115.909 115.700 -0.039 0.000 3.581 572 S HA -0.247 4.227 4.470 0.006 0.000 0.354 572 S C 0.501 175.105 174.600 0.007 0.000 1.059 572 S CA 1.126 59.327 58.200 0.001 0.000 1.060 572 S CB -1.727 61.572 63.200 0.164 0.000 0.908 572 S HN 0.554 nan 8.310 nan 0.000 0.475 573 K N 0.514 120.859 120.400 -0.091 0.000 2.206 573 K HA 0.587 4.910 4.320 0.006 0.000 0.268 573 K C -0.368 176.147 176.600 -0.141 0.000 1.111 573 K CA -0.203 56.068 56.287 -0.026 0.000 0.955 573 K CB -0.382 32.129 32.500 0.017 0.000 1.406 573 K HN 0.287 nan 8.250 nan 0.000 0.427 574 F N 1.410 121.386 119.950 0.045 0.000 2.412 574 F HA 0.482 5.012 4.527 0.005 0.000 0.348 574 F C 1.281 177.102 175.800 0.036 0.000 1.102 574 F CA 0.455 58.480 58.000 0.042 0.000 1.196 574 F CB 1.820 40.839 39.000 0.031 0.000 1.144 574 F HN 0.634 nan 8.300 nan 0.000 0.541 575 S N -0.527 115.300 115.700 0.212 0.000 2.672 575 S HA 0.276 4.750 4.470 0.006 0.000 0.271 575 S C 0.631 175.331 174.600 0.166 0.000 1.171 575 S CA -0.220 58.066 58.200 0.145 0.000 0.817 575 S CB 0.793 64.045 63.200 0.086 0.000 1.150 575 S HN 0.619 nan 8.310 nan 0.000 0.478 576 S N 1.049 116.831 115.700 0.137 0.000 2.392 576 S HA -0.175 4.299 4.470 0.006 0.000 0.232 576 S C 1.371 176.057 174.600 0.143 0.000 1.041 576 S CA 1.161 59.461 58.200 0.166 0.000 1.026 576 S CB -0.702 62.568 63.200 0.118 0.000 0.845 576 S HN 0.649 nan 8.310 nan 0.000 0.465 577 K N 1.685 122.144 120.400 0.098 0.000 2.366 577 K HA 0.141 4.465 4.320 0.006 0.000 0.198 577 K C 2.490 179.188 176.600 0.163 0.000 1.044 577 K CA 1.062 57.400 56.287 0.086 0.000 0.973 577 K CB -0.589 31.951 32.500 0.066 0.000 0.767 577 K HN 0.727 nan 8.250 nan 0.000 0.475 578 S N 0.840 116.640 115.700 0.167 0.000 2.414 578 S HA -0.064 4.410 4.470 0.006 0.000 0.227 578 S C 1.436 176.234 174.600 0.329 0.000 1.022 578 S CA 0.707 59.020 58.200 0.188 0.000 0.958 578 S CB -0.024 63.211 63.200 0.058 0.000 0.797 578 S HN 0.071 nan 8.310 nan 0.000 0.493 579 D N 1.891 122.503 120.400 0.354 0.000 2.144 579 D HA 0.043 4.686 4.640 0.006 0.000 0.200 579 D C 1.956 178.578 176.300 0.538 0.000 0.978 579 D CA 0.608 54.893 54.000 0.475 0.000 0.833 579 D CB -0.244 40.884 40.800 0.547 0.000 0.961 579 D HN 0.289 nan 8.370 nan 0.000 0.470 580 I N 0.489 121.213 120.570 0.258 0.000 2.163 580 I HA -0.262 3.911 4.170 0.006 0.000 0.243 580 I C 2.407 178.702 176.117 0.297 0.000 1.085 580 I CA 0.952 62.252 61.300 0.000 0.000 1.347 580 I CB -1.031 36.836 38.000 -0.222 0.000 1.044 580 I HN 0.306 nan 8.210 nan 0.000 0.408 581 W N 2.301 123.717 121.300 0.193 0.000 2.333 581 W HA -0.264 4.400 4.660 0.007 0.000 0.316 581 W C 2.609 179.365 176.519 0.395 0.000 1.215 581 W CA 2.534 60.058 57.345 0.299 0.000 1.278 581 W CB -0.386 29.206 29.460 0.220 0.000 1.154 581 W HN 0.167 nan 8.180 nan 0.000 0.486 582 A N 0.071 123.316 122.820 0.708 0.000 1.940 582 A HA -0.250 4.073 4.320 0.006 0.000 0.219 582 A C 1.916 179.832 177.584 0.553 0.000 1.176 582 A CA 1.699 54.127 52.037 0.652 0.000 0.631 582 A CB -1.565 17.761 19.000 0.544 0.000 0.814 582 A HN 0.398 nan 8.150 nan 0.000 0.446 583 F N 1.168 121.350 119.950 0.388 0.000 2.134 583 F HA 0.005 4.534 4.527 0.005 0.000 0.299 583 F C 2.269 178.204 175.800 0.225 0.000 1.097 583 F CA 1.354 59.553 58.000 0.330 0.000 1.264 583 F CB -0.719 38.561 39.000 0.467 0.000 1.001 583 F HN 0.199 nan 8.300 nan 0.000 0.479 584 G N 0.211 109.068 108.800 0.094 0.000 2.446 584 G HA2 -0.255 3.708 3.960 0.006 0.000 0.217 584 G HA3 -0.255 3.708 3.960 0.006 0.000 0.217 584 G C 1.733 176.747 174.900 0.191 0.000 1.168 584 G CA 1.425 46.400 45.100 -0.208 0.000 0.771 584 G HN 0.343 nan 8.290 nan 0.000 0.551 585 V N 0.886 121.062 119.914 0.437 0.000 2.407 585 V HA -0.132 3.992 4.120 0.006 0.000 0.248 585 V C 2.681 178.961 176.094 0.309 0.000 1.055 585 V CA 1.621 64.094 62.300 0.289 0.000 1.049 585 V CB -0.500 31.299 31.823 -0.040 0.000 0.662 585 V HN 0.404 nan 8.190 nan 0.000 0.455 586 L N -0.813 120.575 121.223 0.275 0.000 2.012 586 L HA -0.239 4.104 4.340 0.006 0.000 0.210 586 L C 2.498 179.378 176.870 0.017 0.000 1.073 586 L CA 1.939 56.887 54.840 0.179 0.000 0.748 586 L CB -0.185 41.932 42.059 0.098 0.000 0.891 586 L HN 0.253 nan 8.230 nan 0.000 0.431 587 M N -1.728 117.758 119.600 -0.191 0.000 2.106 587 M HA -0.304 4.180 4.480 0.006 0.000 0.259 587 M C 2.095 178.488 176.300 0.154 0.000 1.068 587 M CA 2.397 57.639 55.300 -0.095 0.000 1.100 587 M CB -0.696 31.771 32.600 -0.221 0.000 1.351 587 M HN 0.502 nan 8.290 nan 0.000 0.404 588 W N 1.673 122.996 121.300 0.039 0.000 2.335 588 W HA -0.206 4.457 4.660 0.006 0.000 0.311 588 W C 2.071 178.601 176.519 0.019 0.000 1.213 588 W CA 1.858 59.240 57.345 0.062 0.000 1.274 588 W CB -0.116 29.382 29.460 0.064 0.000 1.148 588 W HN 0.206 nan 8.180 nan 0.000 0.498 589 E N 0.047 120.437 120.200 0.317 0.000 2.085 589 E HA -0.274 4.080 4.350 0.006 0.000 0.194 589 E C 2.087 178.636 176.600 -0.084 0.000 0.994 589 E CA 1.889 58.373 56.400 0.140 0.000 0.801 589 E CB -0.524 29.346 29.700 0.283 0.000 0.743 589 E HN 0.396 nan 8.360 nan 0.000 0.453 590 I N -0.045 120.474 120.570 -0.084 0.000 2.142 590 I HA -0.288 3.885 4.170 0.006 0.000 0.240 590 I C 1.989 177.888 176.117 -0.363 0.000 1.078 590 I CA 1.348 62.502 61.300 -0.243 0.000 1.343 590 I CB -0.228 37.614 38.000 -0.264 0.000 1.046 590 I HN 0.114 nan 8.210 nan 0.000 0.405 591 Y N 0.407 120.553 120.300 -0.258 0.000 2.457 591 Y HA -0.139 4.414 4.550 0.005 0.000 0.292 591 Y C 2.760 178.452 175.900 -0.346 0.000 1.125 591 Y CA 1.189 59.133 58.100 -0.261 0.000 1.254 591 Y CB -0.137 38.204 38.460 -0.199 0.000 1.012 591 Y HN 0.212 nan 8.280 nan 0.000 0.555 592 S N -0.292 115.140 115.700 -0.447 0.000 2.603 592 S HA 0.010 4.484 4.470 0.006 0.000 0.220 592 S C 0.770 175.196 174.600 -0.290 0.000 0.967 592 S CA 0.072 57.961 58.200 -0.519 0.000 0.920 592 S CB -0.753 61.755 63.200 -1.152 0.000 0.773 592 S HN 0.453 nan 8.310 nan 0.000 0.529 593 L N 0.316 121.393 121.223 -0.243 0.000 3.608 593 L HA -0.193 4.150 4.340 0.006 0.000 0.422 593 L C 1.018 177.826 176.870 -0.103 0.000 1.260 593 L CA 0.170 54.912 54.840 -0.164 0.000 0.889 593 L CB -2.364 39.628 42.059 -0.111 0.000 1.821 593 L HN 0.677 nan 8.230 nan 0.000 0.884 594 G N -0.940 107.802 108.800 -0.097 0.000 2.142 594 G HA2 -0.246 3.718 3.960 0.006 0.000 0.225 594 G HA3 -0.246 3.718 3.960 0.006 0.000 0.225 594 G C 0.285 175.218 174.900 0.055 0.000 1.015 594 G CA 0.327 45.430 45.100 0.005 0.000 0.716 594 G HN 0.450 nan 8.290 nan 0.000 0.508 595 K N -0.303 120.103 120.400 0.011 0.000 2.319 595 K HA 0.401 4.725 4.320 0.006 0.000 0.265 595 K C 0.964 177.754 176.600 0.316 0.000 1.000 595 K CA -0.348 56.018 56.287 0.132 0.000 0.943 595 K CB 0.609 33.164 32.500 0.091 0.000 0.950 595 K HN 0.311 nan 8.250 nan 0.000 0.485 596 M N 3.796 123.574 119.600 0.297 0.000 2.217 596 M HA 0.125 4.609 4.480 0.006 0.000 0.352 596 M C -2.217 174.196 176.300 0.189 0.000 1.376 596 M CA -1.640 53.826 55.300 0.276 0.000 1.107 596 M CB 0.709 33.442 32.600 0.221 0.000 1.723 596 M HN 0.207 nan 8.290 nan 0.000 0.461 597 P HA 0.036 nan 4.420 nan 0.000 0.268 597 P C -1.278 175.717 177.300 -0.508 0.000 1.204 597 P CA 0.410 63.028 63.100 -0.803 0.000 0.768 597 P CB -0.025 31.043 31.700 -1.053 0.000 0.842 598 Y N -1.002 119.024 120.300 -0.457 0.000 3.589 598 Y HA -0.260 4.294 4.550 0.006 0.000 0.218 598 Y C 0.821 176.786 175.900 0.108 0.000 1.234 598 Y CA 0.294 58.218 58.100 -0.293 0.000 1.576 598 Y CB -2.499 35.638 38.460 -0.539 0.000 1.487 598 Y HN 0.428 nan 8.280 nan 0.000 0.616 599 E N 1.601 121.933 120.200 0.220 0.000 2.442 599 E HA 0.038 4.391 4.350 0.006 0.000 0.262 599 E C 0.918 177.698 176.600 0.301 0.000 1.004 599 E CA 0.608 57.156 56.400 0.246 0.000 0.928 599 E CB 0.312 30.142 29.700 0.216 0.000 0.937 599 E HN 0.368 nan 8.360 nan 0.000 0.446 600 R N 1.112 121.736 120.500 0.206 0.000 3.603 600 R HA -0.202 4.141 4.340 0.006 0.000 0.479 600 R C -0.640 175.688 176.300 0.046 0.000 0.745 600 R CA 1.137 57.295 56.100 0.097 0.000 1.476 600 R CB -2.078 28.233 30.300 0.018 0.000 2.147 600 R HN 0.414 nan 8.270 nan 0.000 0.447 601 F N 2.255 122.245 119.950 0.066 0.000 2.385 601 F HA 0.277 4.808 4.527 0.006 0.000 0.336 601 F C 1.733 177.561 175.800 0.045 0.000 1.100 601 F CA 0.122 58.155 58.000 0.055 0.000 1.116 601 F CB 0.991 40.027 39.000 0.060 0.000 1.166 601 F HN -0.039 nan 8.300 nan 0.000 0.511 602 T N -0.897 113.776 114.554 0.199 0.000 2.748 602 T HA 0.068 4.422 4.350 0.006 0.000 0.304 602 T C 1.204 175.967 174.700 0.106 0.000 1.041 602 T CA -0.682 61.493 62.100 0.126 0.000 1.033 602 T CB 0.545 69.457 68.868 0.072 0.000 0.995 602 T HN 0.479 nan 8.240 nan 0.000 0.536 603 N N 0.936 119.675 118.700 0.065 0.000 2.069 603 N HA -0.138 4.605 4.740 0.006 0.000 0.191 603 N C 2.292 177.780 175.510 -0.036 0.000 1.031 603 N CA 1.860 54.923 53.050 0.020 0.000 0.852 603 N CB -0.812 37.701 38.487 0.043 0.000 1.018 603 N HN 0.844 nan 8.380 nan 0.000 0.423 604 S N 0.328 116.010 115.700 -0.029 0.000 2.387 604 S HA -0.014 4.459 4.470 0.006 0.000 0.226 604 S C 1.729 176.285 174.600 -0.073 0.000 1.026 604 S CA 0.711 58.867 58.200 -0.072 0.000 0.972 604 S CB -0.351 62.811 63.200 -0.064 0.000 0.814 604 S HN 0.316 nan 8.310 nan 0.000 0.477 605 E N 1.044 121.256 120.200 0.020 0.000 2.110 605 E HA -0.092 4.261 4.350 0.006 0.000 0.193 605 E C 2.058 178.740 176.600 0.137 0.000 0.988 605 E CA 1.590 58.072 56.400 0.137 0.000 0.804 605 E CB -0.408 29.493 29.700 0.335 0.000 0.745 605 E HN 0.576 nan 8.360 nan 0.000 0.458 606 T N 0.823 115.362 114.554 -0.025 0.000 2.674 606 T HA -0.172 4.181 4.350 0.006 0.000 0.265 606 T C 2.021 176.485 174.700 -0.393 0.000 1.039 606 T CA 1.269 63.141 62.100 -0.379 0.000 1.150 606 T CB -0.318 68.247 68.868 -0.505 0.000 0.864 606 T HN 0.268 nan 8.240 nan 0.000 0.427 607 A N 1.418 124.066 122.820 -0.288 0.000 1.873 607 A HA -0.233 4.090 4.320 0.006 0.000 0.218 607 A C 2.206 179.626 177.584 -0.273 0.000 1.193 607 A CA 2.295 54.164 52.037 -0.279 0.000 0.629 607 A CB -0.822 18.036 19.000 -0.236 0.000 0.826 607 A HN 0.651 nan 8.150 nan 0.000 0.447 608 E N -1.139 118.892 120.200 -0.281 0.000 2.058 608 E HA -0.272 4.082 4.350 0.006 0.000 0.194 608 E C 1.815 178.199 176.600 -0.360 0.000 0.997 608 E CA 1.706 57.894 56.400 -0.353 0.000 0.801 608 E CB -0.199 29.212 29.700 -0.482 0.000 0.746 608 E HN 0.848 nan 8.360 nan 0.000 0.450 609 H N -0.439 118.555 119.070 -0.126 0.000 2.436 609 H HA -0.015 4.545 4.556 0.006 0.000 0.294 609 H C 2.178 177.410 175.328 -0.159 0.000 1.048 609 H CA 1.251 57.232 56.048 -0.110 0.000 1.353 609 H CB -0.083 29.647 29.762 -0.053 0.000 1.414 609 H HN 0.357 nan 8.280 nan 0.000 0.536 610 I N -1.109 119.361 120.570 -0.167 0.000 2.394 610 I HA -0.023 4.150 4.170 0.006 0.000 0.251 610 I C 2.422 178.485 176.117 -0.090 0.000 1.136 610 I CA 1.393 62.605 61.300 -0.145 0.000 1.425 610 I CB -0.441 37.427 38.000 -0.221 0.000 1.079 610 I HN 0.103 nan 8.210 nan 0.000 0.425 611 A N 0.349 123.083 122.820 -0.143 0.000 2.019 611 A HA -0.137 4.186 4.320 0.006 0.000 0.219 611 A C 2.186 179.733 177.584 -0.061 0.000 1.164 611 A CA 1.508 53.470 52.037 -0.124 0.000 0.644 611 A CB -0.540 18.362 19.000 -0.164 0.000 0.805 611 A HN 0.614 nan 8.150 nan 0.000 0.449 612 Q N -1.873 117.902 119.800 -0.041 0.000 2.360 612 Q HA 0.214 4.557 4.340 0.006 0.000 0.202 612 Q C 1.147 177.168 176.000 0.035 0.000 0.915 612 Q CA 0.806 56.611 55.803 0.004 0.000 0.943 612 Q CB 0.664 29.416 28.738 0.023 0.000 1.064 612 Q HN 0.947 nan 8.270 nan 0.000 0.511 613 G N 1.015 109.834 108.800 0.032 0.000 2.192 613 G HA2 -0.230 3.734 3.960 0.006 0.000 0.193 613 G HA3 -0.230 3.734 3.960 0.006 0.000 0.193 613 G C -0.045 174.883 174.900 0.047 0.000 0.999 613 G CA -0.026 45.105 45.100 0.052 0.000 0.659 613 G HN 0.313 nan 8.290 nan 0.000 0.503 614 L N 2.092 123.333 121.223 0.032 0.000 2.540 614 L HA 0.540 4.884 4.340 0.006 0.000 0.276 614 L C 0.474 177.316 176.870 -0.048 0.000 1.212 614 L CA 0.312 55.157 54.840 0.008 0.000 0.893 614 L CB 0.299 42.345 42.059 -0.021 0.000 1.138 614 L HN 0.235 nan 8.230 nan 0.000 0.491 615 R N 4.741 125.218 120.500 -0.039 0.000 2.807 615 R HA 0.482 4.826 4.340 0.006 0.000 0.276 615 R C -1.046 175.123 176.300 -0.218 0.000 0.979 615 R CA -1.125 54.857 56.100 -0.196 0.000 0.928 615 R CB 1.224 31.469 30.300 -0.093 0.000 1.191 615 R HN 0.622 nan 8.270 nan 0.000 0.471 616 L N 3.006 123.839 121.223 -0.649 0.000 2.490 616 L HA 0.063 4.406 4.340 0.006 0.000 0.274 616 L C 0.490 177.332 176.870 -0.046 0.000 1.201 616 L CA -0.164 54.220 54.840 -0.760 0.000 0.869 616 L CB -0.317 40.748 42.059 -1.657 0.000 1.123 616 L HN 0.511 nan 8.230 nan 0.000 0.484 617 Y N 1.621 121.979 120.300 0.098 0.000 2.459 617 Y HA 0.165 4.718 4.550 0.005 0.000 0.349 617 Y C 0.524 176.546 175.900 0.202 0.000 1.266 617 Y CA -1.117 57.087 58.100 0.172 0.000 1.483 617 Y CB 0.219 38.733 38.460 0.091 0.000 1.362 617 Y HN 0.487 nan 8.280 nan 0.000 0.628 618 R N 3.275 123.666 120.500 -0.182 0.000 2.370 618 R HA 0.289 4.633 4.340 0.006 0.000 0.309 618 R C -2.591 173.685 176.300 -0.040 0.000 1.059 618 R CA -1.630 54.118 56.100 -0.587 0.000 0.981 618 R CB -0.005 29.618 30.300 -1.128 0.000 0.972 618 R HN 0.532 nan 8.270 nan 0.000 0.437 619 P HA 0.025 nan 4.420 nan 0.000 0.269 619 P C -0.235 177.057 177.300 -0.014 0.000 1.209 619 P CA -0.025 63.064 63.100 -0.019 0.000 0.776 619 P CB 0.601 32.165 31.700 -0.227 0.000 0.876 620 H N 0.793 119.879 119.070 0.027 0.000 2.387 620 H HA -0.108 4.452 4.556 0.006 0.000 0.299 620 H C 1.479 176.812 175.328 0.008 0.000 1.099 620 H CA 1.583 57.634 56.048 0.005 0.000 1.315 620 H CB -0.487 29.280 29.762 0.008 0.000 1.380 620 H HN 0.306 nan 8.280 nan 0.000 0.513 621 L N -0.134 121.184 121.223 0.158 0.000 2.478 621 L HA 0.096 4.439 4.340 0.006 0.000 0.223 621 L C 0.983 177.956 176.870 0.171 0.000 1.140 621 L CA -0.143 54.801 54.840 0.172 0.000 0.842 621 L CB -0.090 42.081 42.059 0.188 0.000 0.953 621 L HN 0.171 nan 8.230 nan 0.000 0.452 622 A N 0.472 123.289 122.820 -0.005 0.000 2.309 622 A HA 0.401 4.725 4.320 0.006 0.000 0.290 622 A C 0.726 178.204 177.584 -0.177 0.000 1.206 622 A CA -0.386 51.465 52.037 -0.310 0.000 0.850 622 A CB 0.265 19.012 19.000 -0.421 0.000 1.118 622 A HN 0.301 nan 8.150 nan 0.000 0.523 623 S N 2.236 117.842 115.700 -0.156 0.000 2.587 623 S HA 0.093 4.566 4.470 0.006 0.000 0.260 623 S C 0.756 175.311 174.600 -0.075 0.000 1.353 623 S CA -0.051 58.099 58.200 -0.083 0.000 0.995 623 S CB 0.536 63.705 63.200 -0.051 0.000 0.912 623 S HN 0.677 nan 8.310 nan 0.000 0.568 624 E N 1.585 121.760 120.200 -0.042 0.000 2.110 624 E HA -0.122 4.232 4.350 0.006 0.000 0.193 624 E C 2.603 179.201 176.600 -0.004 0.000 0.988 624 E CA 1.718 58.114 56.400 -0.007 0.000 0.804 624 E CB -0.847 28.844 29.700 -0.015 0.000 0.745 624 E HN 0.848 nan 8.360 nan 0.000 0.458 625 K N 1.061 121.444 120.400 -0.030 0.000 2.026 625 K HA -0.087 4.237 4.320 0.006 0.000 0.208 625 K C 2.362 178.924 176.600 -0.063 0.000 1.048 625 K CA 1.404 57.669 56.287 -0.037 0.000 0.929 625 K CB -1.226 31.258 32.500 -0.027 0.000 0.713 625 K HN 0.019 nan 8.250 nan 0.000 0.439 626 V N -0.314 119.540 119.914 -0.101 0.000 2.295 626 V HA -0.232 3.891 4.120 0.006 0.000 0.246 626 V C 2.395 178.391 176.094 -0.162 0.000 1.049 626 V CA 1.980 64.168 62.300 -0.187 0.000 1.024 626 V CB -0.583 30.988 31.823 -0.419 0.000 0.648 626 V HN 0.683 nan 8.190 nan 0.000 0.447 627 Y N 1.477 121.628 120.300 -0.248 0.000 2.165 627 Y HA -0.260 4.292 4.550 0.005 0.000 0.286 627 Y C 2.659 178.463 175.900 -0.160 0.000 1.155 627 Y CA 2.103 60.090 58.100 -0.190 0.000 1.164 627 Y CB -0.781 37.599 38.460 -0.133 0.000 0.978 627 Y HN 0.258 nan 8.280 nan 0.000 0.513 628 T N 1.122 115.580 114.554 -0.159 0.000 2.720 628 T HA -0.232 4.122 4.350 0.006 0.000 0.268 628 T C 2.017 176.582 174.700 -0.225 0.000 1.037 628 T CA 2.107 64.083 62.100 -0.208 0.000 1.144 628 T CB -0.491 68.313 68.868 -0.107 0.000 0.864 628 T HN 0.348 nan 8.240 nan 0.000 0.444 629 I N 1.744 122.203 120.570 -0.185 0.000 2.142 629 I HA -0.248 3.926 4.170 0.006 0.000 0.240 629 I C 2.703 178.640 176.117 -0.301 0.000 1.078 629 I CA 1.752 62.954 61.300 -0.163 0.000 1.343 629 I CB -0.524 37.435 38.000 -0.069 0.000 1.046 629 I HN 0.354 nan 8.210 nan 0.000 0.405 630 M N -0.417 118.932 119.600 -0.418 0.000 2.159 630 M HA -0.264 4.219 4.480 0.006 0.000 0.263 630 M C 2.470 177.961 176.300 -1.349 0.000 1.063 630 M CA 2.004 56.864 55.300 -0.733 0.000 1.110 630 M CB -1.034 31.211 32.600 -0.592 0.000 1.374 630 M HN 0.144 nan 8.290 nan 0.000 0.411 631 Y N 2.256 121.795 120.300 -1.268 0.000 2.293 631 Y HA -0.190 4.363 4.550 0.006 0.000 0.291 631 Y C 2.883 178.281 175.900 -0.835 0.000 1.137 631 Y CA 1.986 59.378 58.100 -1.179 0.000 1.202 631 Y CB -0.157 37.747 38.460 -0.926 0.000 0.990 631 Y HN 0.617 nan 8.280 nan 0.000 0.537 632 S N -1.792 113.620 115.700 -0.480 0.000 2.419 632 S HA -0.220 4.254 4.470 0.006 0.000 0.233 632 S C 1.876 176.296 174.600 -0.299 0.000 1.016 632 S CA 1.271 59.296 58.200 -0.291 0.000 0.974 632 S CB -1.368 61.771 63.200 -0.101 0.000 0.786 632 S HN 0.512 nan 8.310 nan 0.000 0.492 633 C N 0.190 119.158 119.300 -0.553 0.000 2.472 633 C HA 0.169 4.632 4.460 0.006 0.000 0.278 633 C C 1.320 176.105 174.990 -0.342 0.000 1.447 633 C CA -0.500 58.260 59.018 -0.430 0.000 1.773 633 C CB -1.649 25.783 27.740 -0.514 0.000 1.793 633 C HN 0.755 nan 8.230 nan 0.000 0.544 634 W N -0.198 120.733 121.300 -0.614 0.000 3.102 634 W HA 0.303 4.967 4.660 0.008 0.000 0.401 634 W C 0.520 176.805 176.519 -0.390 0.000 1.070 634 W CA -1.196 55.578 57.345 -0.953 0.000 1.921 634 W CB -1.682 26.964 29.460 -1.357 0.000 1.118 634 W HN 0.458 nan 8.180 nan 0.000 0.647 635 H N 0.992 120.089 119.070 0.045 0.000 3.094 635 H HA -0.077 4.482 4.556 0.005 0.000 0.320 635 H C 1.730 177.208 175.328 0.250 0.000 1.000 635 H CA 1.278 57.391 56.048 0.108 0.000 1.413 635 H CB 1.251 31.052 29.762 0.065 0.000 1.405 635 H HN 0.142 nan 8.280 nan 0.000 0.586 636 E N 2.809 123.195 120.200 0.312 0.000 2.097 636 E HA -0.204 4.149 4.350 0.006 0.000 0.196 636 E C -0.020 176.685 176.600 0.175 0.000 1.000 636 E CA 1.011 57.553 56.400 0.237 0.000 0.804 636 E CB 0.258 30.046 29.700 0.147 0.000 0.740 636 E HN 0.339 nan 8.360 nan 0.000 0.454 637 K N 0.370 120.867 120.400 0.161 0.000 2.276 637 K HA 0.200 4.524 4.320 0.006 0.000 0.285 637 K C 0.495 177.155 176.600 0.100 0.000 1.062 637 K CA 0.389 56.732 56.287 0.094 0.000 0.918 637 K CB 1.463 33.993 32.500 0.051 0.000 1.055 637 K HN 0.132 nan 8.250 nan 0.000 0.477 638 A N 3.291 126.155 122.820 0.074 0.000 1.917 638 A HA -0.228 4.096 4.320 0.006 0.000 0.219 638 A C 1.489 179.097 177.584 0.039 0.000 1.182 638 A CA 2.154 54.234 52.037 0.072 0.000 0.633 638 A CB -0.349 18.676 19.000 0.042 0.000 0.819 638 A HN 0.814 nan 8.150 nan 0.000 0.448 639 D N -0.208 120.197 120.400 0.008 0.000 2.348 639 D HA -0.122 4.521 4.640 0.006 0.000 0.216 639 D C 1.223 177.492 176.300 -0.052 0.000 0.970 639 D CA 1.102 55.091 54.000 -0.018 0.000 0.889 639 D CB -0.569 40.218 40.800 -0.023 0.000 0.912 639 D HN 0.665 nan 8.370 nan 0.000 0.524 640 E N -0.086 120.070 120.200 -0.074 0.000 2.478 640 E HA 0.066 4.420 4.350 0.006 0.000 0.194 640 E C 0.416 176.895 176.600 -0.203 0.000 1.045 640 E CA -0.105 56.163 56.400 -0.220 0.000 0.868 640 E CB 0.336 29.804 29.700 -0.386 0.000 0.885 640 E HN 0.287 nan 8.360 nan 0.000 0.505 641 R N 2.222 122.713 120.500 -0.016 0.000 2.490 641 R HA 0.182 4.525 4.340 0.006 0.000 0.278 641 R C -2.135 174.146 176.300 -0.033 0.000 1.069 641 R CA -1.642 54.491 56.100 0.054 0.000 1.080 641 R CB 0.085 30.437 30.300 0.087 0.000 1.030 641 R HN -0.019 nan 8.270 nan 0.000 0.491 642 P HA -0.007 nan 4.420 nan 0.000 0.274 642 P C -0.336 176.863 177.300 -0.168 0.000 1.260 642 P CA -0.262 62.780 63.100 -0.096 0.000 0.793 642 P CB 0.478 32.123 31.700 -0.092 0.000 1.048 643 T N -2.981 111.483 114.554 -0.150 0.000 2.881 643 T HA 0.296 4.649 4.350 0.006 0.000 0.278 643 T C 1.064 175.616 174.700 -0.248 0.000 0.982 643 T CA -0.317 61.675 62.100 -0.181 0.000 0.989 643 T CB -0.006 68.826 68.868 -0.061 0.000 1.058 643 T HN 0.096 nan 8.240 nan 0.000 0.529 644 F N 0.896 120.794 119.950 -0.086 0.000 2.293 644 F HA 0.107 4.637 4.527 0.005 0.000 0.300 644 F C 2.943 178.672 175.800 -0.118 0.000 1.086 644 F CA 1.472 59.377 58.000 -0.159 0.000 1.375 644 F CB -1.226 37.661 39.000 -0.188 0.000 1.045 644 F HN 0.796 nan 8.300 nan 0.000 0.516 645 K N 0.973 121.423 120.400 0.084 0.000 2.032 645 K HA -0.147 4.176 4.320 0.006 0.000 0.209 645 K C 1.929 178.539 176.600 0.016 0.000 1.048 645 K CA 2.060 58.372 56.287 0.041 0.000 0.927 645 K CB -1.533 30.984 32.500 0.029 0.000 0.712 645 K HN 0.366 nan 8.250 nan 0.000 0.441 646 I N 0.469 121.033 120.570 -0.009 0.000 2.179 646 I HA -0.225 3.949 4.170 0.006 0.000 0.242 646 I C 2.603 178.712 176.117 -0.013 0.000 1.088 646 I CA 1.190 62.480 61.300 -0.017 0.000 1.357 646 I CB -0.231 37.749 38.000 -0.033 0.000 1.051 646 I HN 0.211 nan 8.210 nan 0.000 0.409 647 L N -0.102 121.103 121.223 -0.031 0.000 2.079 647 L HA -0.236 4.107 4.340 0.006 0.000 0.210 647 L C 2.552 179.442 176.870 0.033 0.000 1.081 647 L CA 0.924 55.761 54.840 -0.004 0.000 0.752 647 L CB -0.493 41.538 42.059 -0.046 0.000 0.896 647 L HN 0.291 nan 8.230 nan 0.000 0.433 648 L N -0.859 120.380 121.223 0.026 0.000 2.056 648 L HA -0.187 4.157 4.340 0.006 0.000 0.207 648 L C 2.723 179.618 176.870 0.041 0.000 1.078 648 L CA 1.882 56.745 54.840 0.039 0.000 0.749 648 L CB -0.622 41.456 42.059 0.031 0.000 0.901 648 L HN 0.152 nan 8.230 nan 0.000 0.433 649 S N -0.488 115.230 115.700 0.029 0.000 2.368 649 S HA -0.196 4.278 4.470 0.006 0.000 0.225 649 S C 1.878 176.494 174.600 0.026 0.000 1.030 649 S CA 1.513 59.728 58.200 0.025 0.000 0.999 649 S CB -0.395 62.815 63.200 0.017 0.000 0.844 649 S HN 0.615 nan 8.310 nan 0.000 0.459 650 N N 1.447 120.161 118.700 0.025 0.000 2.069 650 N HA -0.035 4.708 4.740 0.006 0.000 0.191 650 N C 1.726 177.259 175.510 0.039 0.000 1.031 650 N CA 1.594 54.658 53.050 0.024 0.000 0.852 650 N CB -0.583 37.915 38.487 0.018 0.000 1.018 650 N HN 0.470 nan 8.380 nan 0.000 0.423 651 I N 0.735 121.342 120.570 0.062 0.000 2.202 651 I HA -0.201 3.972 4.170 0.006 0.000 0.242 651 I C 2.016 178.173 176.117 0.066 0.000 1.091 651 I CA 0.712 62.061 61.300 0.082 0.000 1.368 651 I CB -0.172 37.903 38.000 0.126 0.000 1.058 651 I HN 0.058 nan 8.210 nan 0.000 0.410 652 L N 0.164 121.420 121.223 0.056 0.000 2.083 652 L HA -0.244 4.099 4.340 0.006 0.000 0.209 652 L C 2.093 178.985 176.870 0.037 0.000 1.083 652 L CA 1.178 56.045 54.840 0.046 0.000 0.752 652 L CB -0.710 41.373 42.059 0.040 0.000 0.899 652 L HN 0.265 nan 8.230 nan 0.000 0.433 653 D N -0.313 120.106 120.400 0.032 0.000 2.117 653 D HA -0.143 4.501 4.640 0.006 0.000 0.197 653 D C 2.350 178.665 176.300 0.026 0.000 0.987 653 D CA 1.078 55.093 54.000 0.025 0.000 0.829 653 D CB -0.222 40.589 40.800 0.018 0.000 0.961 653 D HN 0.066 nan 8.370 nan 0.000 0.460 654 V N 1.084 121.016 119.914 0.030 0.000 2.287 654 V HA -0.281 3.842 4.120 0.006 0.000 0.248 654 V C 2.549 178.666 176.094 0.038 0.000 1.053 654 V CA 1.460 63.778 62.300 0.031 0.000 1.027 654 V CB -0.449 31.394 31.823 0.034 0.000 0.646 654 V HN 0.229 nan 8.190 nan 0.000 0.447 655 M N -0.256 119.372 119.600 0.046 0.000 2.073 655 M HA -0.230 4.254 4.480 0.006 0.000 0.258 655 M C 2.031 178.353 176.300 0.036 0.000 1.070 655 M CA 2.134 57.462 55.300 0.046 0.000 1.103 655 M CB -0.815 31.815 32.600 0.050 0.000 1.321 655 M HN 0.334 nan 8.290 nan 0.000 0.405 656 D N 0.611 121.030 120.400 0.031 0.000 2.117 656 D HA -0.133 4.511 4.640 0.006 0.000 0.197 656 D C 2.297 178.611 176.300 0.023 0.000 0.987 656 D CA 1.918 55.933 54.000 0.025 0.000 0.829 656 D CB -0.517 40.297 40.800 0.022 0.000 0.961 656 D HN 0.543 nan 8.370 nan 0.000 0.460 657 E N 1.675 121.888 120.200 0.022 0.000 2.031 657 E HA -0.152 4.201 4.350 0.006 0.000 0.193 657 E C 1.291 177.904 176.600 0.021 0.000 0.994 657 E CA 0.901 57.312 56.400 0.019 0.000 0.800 657 E CB -0.827 28.883 29.700 0.016 0.000 0.752 657 E HN 0.238 nan 8.360 nan 0.000 0.447 658 N N 0.000 118.716 118.700 0.026 0.000 1.763 658 N HA 0.000 4.743 4.740 0.006 0.000 0.220 658 N CA 0.000 53.068 53.050 0.030 0.000 0.885 658 N CB 0.000 38.511 38.487 0.039 0.000 1.341 658 N HN 0.000 nan 8.380 nan 0.000 0.667