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 2o2q_1_B DATA FIRST_RESID 405 DATA SEQUENCE VINYVEKAVN KLTLQMPYQL FIGGEFVDAE GSKTYNTINP TDGSVICQVS DATA SEQUENCE LAQVSDVDKA VAAAKEAFEN GLWGKINARD RGRLLYRLAD VMEQHQEELA DATA SEQUENCE TIEALDAGAV YTLALKTHVG MSIQTFRYFA GWCDKIQGAT IPINQARPNR DATA SEQUENCE NLTLTKKEPV GVCGIVIPWN YPLMMLSWKT AACLAAGNTV VIKPAQVTPL DATA SEQUENCE TALKFAELTL KAGIPKGVVN ILPGSGSLVG QRLSDHPDVR KIGFTGSTEV DATA SEQUENCE GKHIMKSCAL SNVKKVSLEL GGKSPLIIFA DCDLNKAVQM GMSSVFFNKG DATA SEQUENCE ENCIAAGRLF VEESIHNQFV QKVVEEVEKM KIGNPLERDT NHGPQNHEAH DATA SEQUENCE LRKLVEYCQR GVKEGATLVC GGNQVPRPGF FFQPTVFTDV EDHMYIAKEE DATA SEQUENCE SFGPIMIISR FADGDVDAVL SRANATEFGL ASGVFTRDIN KALYVSDKLQ DATA SEQUENCE AGTVFINTYN KTDVAAPFGG FKQSGFGKDL GEAALNEYLR IKTVTFEY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 405 V C 0.000 176.075 176.094 -0.032 0.000 1.182 405 V CA 0.000 62.317 62.300 0.029 0.000 1.235 405 V CB 0.000 31.844 31.823 0.034 0.000 1.184 406 I N 2.893 123.390 120.570 -0.122 0.000 2.428 406 I HA 0.408 4.579 4.170 0.002 0.000 0.296 406 I C 0.437 176.181 176.117 -0.621 0.000 0.985 406 I CA -0.215 60.847 61.300 -0.397 0.000 1.260 406 I CB 1.438 39.080 38.000 -0.596 0.000 1.389 406 I HN 0.671 nan 8.210 nan 0.000 0.484 407 N N 5.006 123.396 118.700 -0.516 0.000 2.497 407 N HA 0.321 5.062 4.740 0.002 0.000 0.271 407 N C -1.481 173.744 175.510 -0.474 0.000 1.142 407 N CA -0.177 52.675 53.050 -0.331 0.000 0.965 407 N CB 0.581 39.015 38.487 -0.087 0.000 1.077 407 N HN 0.341 nan 8.380 nan 0.000 0.462 408 Y N 0.034 120.378 120.300 0.073 0.000 2.562 408 Y HA 0.435 4.986 4.550 0.002 0.000 0.343 408 Y C -0.061 175.915 175.900 0.128 0.000 1.025 408 Y CA -1.170 56.976 58.100 0.078 0.000 1.082 408 Y CB 1.111 39.568 38.460 -0.004 0.000 1.264 408 Y HN 0.117 nan 8.280 nan 0.000 0.478 409 V N 2.083 122.163 119.914 0.277 0.000 2.348 409 V HA 0.171 4.292 4.120 0.002 0.000 0.270 409 V C -0.092 176.055 176.094 0.088 0.000 1.037 409 V CA -0.721 61.638 62.300 0.098 0.000 0.872 409 V CB 0.800 32.633 31.823 0.016 0.000 1.002 409 V HN 0.716 nan 8.190 nan 0.000 0.464 410 E N 5.127 125.358 120.200 0.052 0.000 2.283 410 E HA 0.462 4.813 4.350 0.002 0.000 0.278 410 E C -0.512 176.085 176.600 -0.006 0.000 1.027 410 E CA -0.572 55.836 56.400 0.012 0.000 0.843 410 E CB 1.025 30.727 29.700 0.004 0.000 1.062 410 E HN 0.589 nan 8.360 nan 0.000 0.401 411 K N 2.556 122.946 120.400 -0.017 0.000 2.553 411 K HA 0.436 4.757 4.320 0.002 0.000 0.250 411 K C -1.799 174.784 176.600 -0.029 0.000 0.953 411 K CA -0.643 55.631 56.287 -0.021 0.000 0.800 411 K CB 1.714 34.204 32.500 -0.017 0.000 1.243 411 K HN 0.494 nan 8.250 nan 0.000 0.435 412 A N 3.785 126.586 122.820 -0.031 0.000 2.316 412 A HA 0.558 4.880 4.320 0.002 0.000 0.311 412 A C -0.606 176.953 177.584 -0.042 0.000 1.339 412 A CA -0.384 51.631 52.037 -0.037 0.000 0.960 412 A CB -0.130 18.849 19.000 -0.035 0.000 1.152 412 A HN 0.452 nan 8.150 nan 0.000 0.547 413 V N 0.190 120.074 119.914 -0.050 0.000 3.120 413 V HA 0.636 4.757 4.120 0.002 0.000 0.303 413 V C 0.226 176.266 176.094 -0.089 0.000 1.238 413 V CA -0.807 61.456 62.300 -0.062 0.000 1.008 413 V CB 1.433 33.223 31.823 -0.055 0.000 1.064 413 V HN 0.923 nan 8.190 nan 0.000 0.434 414 N N 1.482 120.112 118.700 -0.116 0.000 2.725 414 N HA -0.233 4.508 4.740 0.002 0.000 0.249 414 N C 0.450 175.870 175.510 -0.151 0.000 1.103 414 N CA 1.378 54.320 53.050 -0.181 0.000 0.707 414 N CB -1.149 37.168 38.487 -0.283 0.000 1.043 414 N HN 1.107 nan 8.380 nan 0.000 0.553 415 K N -2.557 117.784 120.400 -0.100 0.000 3.281 415 K HA -0.210 4.111 4.320 0.002 0.000 0.295 415 K C -0.441 176.121 176.600 -0.064 0.000 1.233 415 K CA 1.407 57.650 56.287 -0.074 0.000 0.866 415 K CB -1.380 31.077 32.500 -0.071 0.000 1.265 415 K HN 0.480 nan 8.250 nan 0.000 0.482 416 L N -0.699 120.484 121.223 -0.066 0.000 2.309 416 L HA 0.463 4.804 4.340 0.002 0.000 0.261 416 L C 0.143 176.983 176.870 -0.050 0.000 1.021 416 L CA -1.068 53.741 54.840 -0.053 0.000 0.823 416 L CB 2.225 44.257 42.059 -0.046 0.000 1.366 416 L HN -0.175 nan 8.230 nan 0.000 0.423 417 T N 2.584 117.108 114.554 -0.050 0.000 2.821 417 T HA 0.491 4.842 4.350 0.002 0.000 0.307 417 T C -0.113 174.552 174.700 -0.058 0.000 1.034 417 T CA -0.431 61.637 62.100 -0.053 0.000 0.953 417 T CB 0.253 69.086 68.868 -0.057 0.000 0.968 417 T HN 0.223 nan 8.240 nan 0.000 0.462 418 L N 3.361 124.557 121.223 -0.045 0.000 2.397 418 L HA 0.335 4.676 4.340 0.002 0.000 0.271 418 L C 0.606 177.435 176.870 -0.067 0.000 1.148 418 L CA -0.446 54.373 54.840 -0.036 0.000 0.825 418 L CB 0.432 42.486 42.059 -0.008 0.000 1.117 418 L HN 0.395 nan 8.230 nan 0.000 0.456 419 Q N 4.969 124.705 119.800 -0.107 0.000 2.454 419 Q HA 0.439 4.780 4.340 0.002 0.000 0.255 419 Q C -0.966 175.033 176.000 -0.001 0.000 1.034 419 Q CA -0.060 55.609 55.803 -0.223 0.000 0.736 419 Q CB 2.113 30.439 28.738 -0.687 0.000 1.210 419 Q HN 0.633 nan 8.270 nan 0.000 0.500 420 M N 3.915 123.603 119.600 0.146 0.000 2.066 420 M HA 0.358 4.839 4.480 0.002 0.000 0.340 420 M C -2.348 174.070 176.300 0.197 0.000 1.053 420 M CA -1.732 53.664 55.300 0.160 0.000 0.983 420 M CB 1.343 34.006 32.600 0.104 0.000 1.520 420 M HN 0.018 nan 8.290 nan 0.000 0.428 421 P HA 0.000 nan 4.420 nan 0.000 0.269 421 P C -0.796 176.433 177.300 -0.118 0.000 1.215 421 P CA 0.210 63.090 63.100 -0.366 0.000 0.780 421 P CB 0.203 31.332 31.700 -0.952 0.000 0.898 422 Y N -1.572 118.635 120.300 -0.155 0.000 2.666 422 Y HA 0.437 4.987 4.550 0.001 0.000 0.260 422 Y C 0.241 176.156 175.900 0.025 0.000 1.089 422 Y CA -0.445 57.627 58.100 -0.048 0.000 1.246 422 Y CB -0.189 38.231 38.460 -0.067 0.000 1.353 422 Y HN 0.188 nan 8.280 nan 0.000 0.558 423 Q N 1.383 121.016 119.800 -0.278 0.000 2.195 423 Q HA 0.544 4.885 4.340 0.002 0.000 0.250 423 Q C -0.511 175.624 176.000 0.224 0.000 0.988 423 Q CA -1.154 54.621 55.803 -0.047 0.000 0.911 423 Q CB 2.093 30.738 28.738 -0.154 0.000 1.258 423 Q HN 0.248 nan 8.270 nan 0.000 0.475 424 L N 1.132 122.460 121.223 0.174 0.000 2.483 424 L HA 0.116 4.457 4.340 0.002 0.000 0.276 424 L C -0.340 176.616 176.870 0.144 0.000 1.213 424 L CA 0.181 55.117 54.840 0.160 0.000 0.843 424 L CB -0.073 42.039 42.059 0.089 0.000 1.107 424 L HN 0.480 nan 8.230 nan 0.000 0.487 425 F N 4.520 124.387 119.950 -0.139 0.000 2.347 425 F HA 0.590 5.118 4.527 0.002 0.000 0.366 425 F C -0.419 175.230 175.800 -0.251 0.000 1.107 425 F CA -0.512 57.238 58.000 -0.417 0.000 1.058 425 F CB 0.575 39.232 39.000 -0.572 0.000 1.236 425 F HN 0.162 nan 8.300 nan 0.000 0.456 426 I N 4.822 125.037 120.570 -0.593 0.000 2.499 426 I HA 0.390 4.561 4.170 0.002 0.000 0.288 426 I C 0.617 176.408 176.117 -0.544 0.000 1.048 426 I CA -0.946 60.093 61.300 -0.435 0.000 1.062 426 I CB 2.042 39.915 38.000 -0.211 0.000 1.238 426 I HN 0.761 nan 8.210 nan 0.000 0.426 427 G N 4.170 112.684 108.800 -0.477 0.000 2.341 427 G HA2 -0.102 3.859 3.960 0.002 0.000 0.292 427 G HA3 -0.102 3.859 3.960 0.002 0.000 0.292 427 G C 0.971 175.595 174.900 -0.460 0.000 1.021 427 G CA 0.737 45.613 45.100 -0.373 0.000 0.905 427 G HN 1.646 nan 8.290 nan 0.000 0.508 428 G N -1.332 106.985 108.800 -0.807 0.000 2.143 428 G HA2 -0.035 3.926 3.960 0.002 0.000 0.249 428 G HA3 -0.035 3.926 3.960 0.002 0.000 0.249 428 G C 0.096 174.674 174.900 -0.538 0.000 0.981 428 G CA 1.304 46.009 45.100 -0.659 0.000 0.665 428 G HN 2.059 nan 8.290 nan 0.000 0.528 429 E N -0.774 119.010 120.200 -0.693 0.000 2.340 429 E HA 0.685 5.036 4.350 0.002 0.000 0.273 429 E C -1.019 175.378 176.600 -0.339 0.000 0.891 429 E CA -1.452 54.753 56.400 -0.324 0.000 0.757 429 E CB 1.218 30.826 29.700 -0.154 0.000 1.231 429 E HN 0.043 nan 8.360 nan 0.000 0.439 430 F N 1.564 121.529 119.950 0.025 0.000 2.445 430 F HA 0.333 4.861 4.527 0.001 0.000 0.359 430 F C 0.282 176.036 175.800 -0.077 0.000 1.101 430 F CA -0.302 57.701 58.000 0.004 0.000 1.177 430 F CB 1.516 40.476 39.000 -0.067 0.000 1.110 430 F HN 0.369 nan 8.300 nan 0.000 0.522 431 V N -0.183 119.778 119.914 0.079 0.000 3.007 431 V HA 0.550 4.671 4.120 0.002 0.000 0.311 431 V C -0.673 175.441 176.094 0.033 0.000 1.120 431 V CA -1.196 61.118 62.300 0.023 0.000 0.980 431 V CB 1.828 33.641 31.823 -0.017 0.000 1.033 431 V HN 0.431 nan 8.190 nan 0.000 0.429 432 D N 1.965 122.384 120.400 0.031 0.000 2.382 432 D HA 0.545 5.186 4.640 0.002 0.000 0.240 432 D C 0.637 176.970 176.300 0.055 0.000 1.146 432 D CA 0.741 54.773 54.000 0.054 0.000 0.897 432 D CB 1.661 42.497 40.800 0.061 0.000 1.197 432 D HN 1.136 nan 8.370 nan 0.000 0.432 433 A N 1.140 124.004 122.820 0.074 0.000 2.386 433 A HA 0.061 4.382 4.320 0.002 0.000 0.246 433 A C 0.591 178.208 177.584 0.054 0.000 1.089 433 A CA -0.328 51.750 52.037 0.069 0.000 0.790 433 A CB 0.062 19.117 19.000 0.091 0.000 1.042 433 A HN 0.619 nan 8.150 nan 0.000 0.497 434 E N -0.025 120.203 120.200 0.046 0.000 2.558 434 E HA 0.244 4.595 4.350 0.002 0.000 0.255 434 E C 1.143 177.768 176.600 0.041 0.000 0.968 434 E CA 0.983 57.405 56.400 0.037 0.000 0.939 434 E CB -0.146 29.573 29.700 0.033 0.000 0.921 434 E HN 1.550 nan 8.360 nan 0.000 0.477 435 G N 3.553 112.375 108.800 0.036 0.000 2.153 435 G HA2 -0.370 3.591 3.960 0.002 0.000 0.252 435 G HA3 -0.370 3.591 3.960 0.002 0.000 0.252 435 G C 0.491 175.417 174.900 0.044 0.000 0.994 435 G CA 0.473 45.594 45.100 0.036 0.000 0.698 435 G HN 0.860 nan 8.290 nan 0.000 0.521 436 S N -1.170 114.561 115.700 0.051 0.000 3.477 436 S HA -0.219 4.252 4.470 0.002 0.000 0.357 436 S C 0.930 175.574 174.600 0.073 0.000 1.083 436 S CA 1.919 60.157 58.200 0.064 0.000 1.042 436 S CB -0.657 62.577 63.200 0.057 0.000 0.911 436 S HN 1.021 nan 8.310 nan 0.000 0.490 437 K N 1.666 122.112 120.400 0.077 0.000 2.382 437 K HA 0.347 4.668 4.320 0.002 0.000 0.275 437 K C 0.830 177.504 176.600 0.124 0.000 1.009 437 K CA 0.613 56.953 56.287 0.089 0.000 0.970 437 K CB 0.473 33.023 32.500 0.082 0.000 0.934 437 K HN 0.526 nan 8.250 nan 0.000 0.479 438 T N -0.871 113.761 114.554 0.131 0.000 2.841 438 T HA 0.580 4.931 4.350 0.002 0.000 0.296 438 T C -1.133 173.698 174.700 0.220 0.000 1.166 438 T CA -0.971 61.220 62.100 0.151 0.000 1.007 438 T CB 0.964 69.871 68.868 0.064 0.000 1.253 438 T HN 0.650 nan 8.240 nan 0.000 0.511 439 Y N -0.980 119.344 120.300 0.040 0.000 2.644 439 Y HA 0.780 5.331 4.550 0.002 0.000 0.338 439 Y C -1.215 174.699 175.900 0.022 0.000 1.119 439 Y CA -1.422 56.694 58.100 0.025 0.000 1.060 439 Y CB 1.005 39.477 38.460 0.021 0.000 1.294 439 Y HN 0.562 nan 8.280 nan 0.000 0.472 440 N N 0.950 119.676 118.700 0.044 0.000 2.438 440 N HA 0.283 5.024 4.740 0.002 0.000 0.282 440 N C -1.056 174.440 175.510 -0.023 0.000 1.037 440 N CA -0.397 52.619 53.050 -0.057 0.000 0.942 440 N CB 1.881 40.375 38.487 0.012 0.000 1.136 440 N HN 0.772 nan 8.380 nan 0.000 0.481 441 T N 2.277 116.766 114.554 -0.108 0.000 2.829 441 T HA 0.509 4.860 4.350 0.002 0.000 0.282 441 T C -0.357 174.356 174.700 0.022 0.000 0.990 441 T CA -0.651 61.442 62.100 -0.011 0.000 1.028 441 T CB 0.218 69.062 68.868 -0.040 0.000 0.951 441 T HN 0.177 nan 8.240 nan 0.000 0.460 442 I N 5.092 125.700 120.570 0.064 0.000 2.404 442 I HA 0.342 4.513 4.170 0.002 0.000 0.293 442 I C 0.397 176.581 176.117 0.111 0.000 0.992 442 I CA -1.152 60.207 61.300 0.098 0.000 1.149 442 I CB 1.324 39.416 38.000 0.153 0.000 1.315 442 I HN 0.639 nan 8.210 nan 0.000 0.446 443 N N 9.258 128.007 118.700 0.081 0.000 2.420 443 N HA 0.159 4.900 4.740 0.002 0.000 0.262 443 N C -1.684 173.857 175.510 0.051 0.000 1.144 443 N CA -1.607 51.472 53.050 0.049 0.000 0.952 443 N CB 1.340 39.834 38.487 0.010 0.000 1.081 443 N HN 0.317 nan 8.380 nan 0.000 0.480 444 P HA -0.029 nan 4.420 nan 0.000 0.230 444 P C 0.740 177.881 177.300 -0.266 0.000 1.158 444 P CA 0.832 63.956 63.100 0.039 0.000 0.769 444 P CB 0.329 32.075 31.700 0.077 0.000 0.807 445 T N 0.492 114.952 114.554 -0.156 0.000 2.904 445 T HA -0.070 4.281 4.350 0.002 0.000 0.267 445 T C 1.001 175.692 174.700 -0.016 0.000 1.059 445 T CA 1.847 63.927 62.100 -0.032 0.000 1.137 445 T CB -0.332 68.566 68.868 0.049 0.000 0.879 445 T HN 0.354 nan 8.240 nan 0.000 0.467 446 D N -1.421 118.896 120.400 -0.138 0.000 2.516 446 D HA 0.251 4.892 4.640 0.002 0.000 0.241 446 D C 1.278 177.451 176.300 -0.213 0.000 1.246 446 D CA 0.522 54.435 54.000 -0.145 0.000 0.808 446 D CB -0.472 40.289 40.800 -0.065 0.000 1.147 446 D HN 0.300 nan 8.370 nan 0.000 0.527 447 G N 0.745 109.368 108.800 -0.295 0.000 2.162 447 G HA2 -0.283 3.678 3.960 0.002 0.000 0.260 447 G HA3 -0.283 3.678 3.960 0.002 0.000 0.260 447 G C 0.452 175.377 174.900 0.042 0.000 0.976 447 G CA 0.595 45.624 45.100 -0.119 0.000 0.655 447 G HN 0.948 nan 8.290 nan 0.000 0.533 448 S N -0.987 114.714 115.700 0.002 0.000 2.614 448 S HA 0.655 5.126 4.470 0.002 0.000 0.265 448 S C 0.444 175.063 174.600 0.030 0.000 1.303 448 S CA -0.254 57.955 58.200 0.015 0.000 1.000 448 S CB 2.261 65.456 63.200 -0.007 0.000 0.935 448 S HN 0.989 nan 8.310 nan 0.000 0.551 449 V N 2.951 122.876 119.914 0.018 0.000 2.508 449 V HA 0.144 4.265 4.120 0.002 0.000 0.281 449 V C 1.242 177.329 176.094 -0.012 0.000 1.041 449 V CA -0.184 62.120 62.300 0.006 0.000 1.016 449 V CB 0.143 31.963 31.823 -0.006 0.000 0.984 449 V HN 0.906 nan 8.190 nan 0.000 0.478 450 I N 3.935 124.496 120.570 -0.015 0.000 2.235 450 I HA -0.006 4.165 4.170 0.002 0.000 0.241 450 I C 1.004 177.091 176.117 -0.050 0.000 1.085 450 I CA 1.373 62.659 61.300 -0.023 0.000 1.378 450 I CB 0.085 38.079 38.000 -0.010 0.000 1.076 450 I HN 0.870 nan 8.210 nan 0.000 0.415 451 C N -2.119 117.136 119.300 -0.076 0.000 3.249 451 C HA 0.537 4.998 4.460 0.002 0.000 0.350 451 C C -1.216 173.678 174.990 -0.160 0.000 1.431 451 C CA -1.277 57.666 59.018 -0.126 0.000 1.209 451 C CB 0.943 28.598 27.740 -0.141 0.000 1.546 451 C HN 0.176 nan 8.230 nan 0.000 0.450 452 Q N 0.474 120.149 119.800 -0.207 0.000 2.235 452 Q HA 0.766 5.107 4.340 0.002 0.000 0.250 452 Q C -0.480 175.402 176.000 -0.196 0.000 0.909 452 Q CA -0.228 55.450 55.803 -0.208 0.000 0.910 452 Q CB 1.572 30.214 28.738 -0.160 0.000 1.223 452 Q HN 0.657 nan 8.270 nan 0.000 0.432 453 V N 1.332 121.075 119.914 -0.286 0.000 2.735 453 V HA 0.393 4.514 4.120 0.002 0.000 0.310 453 V C -0.422 175.655 176.094 -0.029 0.000 1.061 453 V CA -0.990 61.209 62.300 -0.169 0.000 0.913 453 V CB 2.306 33.879 31.823 -0.416 0.000 1.005 453 V HN 0.827 nan 8.190 nan 0.000 0.428 454 S N 3.621 119.418 115.700 0.162 0.000 2.558 454 S HA 0.204 4.675 4.470 0.002 0.000 0.293 454 S C -0.270 174.506 174.600 0.294 0.000 1.292 454 S CA 0.004 58.322 58.200 0.197 0.000 1.063 454 S CB 0.208 63.507 63.200 0.165 0.000 0.831 454 S HN 0.551 nan 8.310 nan 0.000 0.499 455 L N 3.870 125.258 121.223 0.274 0.000 2.313 455 L HA 0.566 4.907 4.340 0.002 0.000 0.273 455 L C 0.249 177.202 176.870 0.138 0.000 1.028 455 L CA -0.244 54.752 54.840 0.260 0.000 0.871 455 L CB 0.089 42.294 42.059 0.242 0.000 1.242 455 L HN 0.728 nan 8.230 nan 0.000 0.434 456 A N 4.193 127.086 122.820 0.120 0.000 2.540 456 A HA 0.399 4.720 4.320 0.002 0.000 0.239 456 A C 0.076 177.695 177.584 0.057 0.000 1.061 456 A CA -0.042 52.045 52.037 0.083 0.000 0.758 456 A CB 0.082 19.130 19.000 0.080 0.000 0.991 456 A HN 0.718 nan 8.150 nan 0.000 0.502 457 Q N 1.135 120.965 119.800 0.051 0.000 2.252 457 Q HA 0.355 4.696 4.340 0.002 0.000 0.256 457 Q C 1.545 177.569 176.000 0.039 0.000 1.020 457 Q CA -0.769 55.057 55.803 0.040 0.000 0.913 457 Q CB 1.000 29.760 28.738 0.037 0.000 1.286 457 Q HN 0.437 nan 8.270 nan 0.000 0.480 458 V N 0.936 120.871 119.914 0.036 0.000 2.324 458 V HA -0.297 3.824 4.120 0.002 0.000 0.250 458 V C 2.225 178.347 176.094 0.046 0.000 1.060 458 V CA 2.630 64.955 62.300 0.041 0.000 1.042 458 V CB -0.938 30.905 31.823 0.032 0.000 0.650 458 V HN 0.895 nan 8.190 nan 0.000 0.450 459 S N -0.431 115.291 115.700 0.037 0.000 2.423 459 S HA -0.211 4.260 4.470 0.002 0.000 0.231 459 S C 1.599 176.219 174.600 0.034 0.000 1.014 459 S CA 1.423 59.644 58.200 0.035 0.000 0.965 459 S CB -0.461 62.755 63.200 0.026 0.000 0.785 459 S HN 0.644 nan 8.310 nan 0.000 0.495 460 D N 1.672 122.092 120.400 0.033 0.000 2.149 460 D HA -0.018 4.623 4.640 0.002 0.000 0.201 460 D C 2.189 178.504 176.300 0.025 0.000 0.972 460 D CA 1.088 55.104 54.000 0.026 0.000 0.835 460 D CB -0.412 40.409 40.800 0.034 0.000 0.966 460 D HN 0.369 nan 8.370 nan 0.000 0.476 461 V N 2.040 121.979 119.914 0.041 0.000 2.287 461 V HA -0.231 3.890 4.120 0.002 0.000 0.248 461 V C 1.955 178.078 176.094 0.048 0.000 1.053 461 V CA 1.804 64.131 62.300 0.045 0.000 1.027 461 V CB -0.493 31.373 31.823 0.072 0.000 0.646 461 V HN 0.031 nan 8.190 nan 0.000 0.447 462 D N 0.010 120.466 120.400 0.093 0.000 2.149 462 D HA -0.151 4.490 4.640 0.002 0.000 0.198 462 D C 2.247 178.580 176.300 0.056 0.000 0.990 462 D CA 1.229 55.311 54.000 0.137 0.000 0.839 462 D CB -0.212 40.670 40.800 0.137 0.000 0.948 462 D HN 0.451 nan 8.370 nan 0.000 0.460 463 K N 0.478 120.891 120.400 0.021 0.000 2.057 463 K HA 0.003 4.324 4.320 0.002 0.000 0.206 463 K C 2.138 178.712 176.600 -0.044 0.000 1.050 463 K CA 1.027 57.307 56.287 -0.011 0.000 0.935 463 K CB -0.029 32.460 32.500 -0.019 0.000 0.715 463 K HN 0.019 nan 8.250 nan 0.000 0.439 464 A N 1.014 123.805 122.820 -0.049 0.000 1.877 464 A HA -0.125 4.196 4.320 0.002 0.000 0.216 464 A C 2.363 179.891 177.584 -0.093 0.000 1.186 464 A CA 1.440 53.433 52.037 -0.074 0.000 0.620 464 A CB -0.714 18.256 19.000 -0.050 0.000 0.822 464 A HN 0.063 nan 8.150 nan 0.000 0.443 465 V N -0.005 119.833 119.914 -0.127 0.000 2.343 465 V HA -0.264 3.857 4.120 0.002 0.000 0.247 465 V C 3.051 179.065 176.094 -0.134 0.000 1.051 465 V CA 1.963 64.132 62.300 -0.218 0.000 1.036 465 V CB -1.337 30.143 31.823 -0.571 0.000 0.654 465 V HN 0.620 nan 8.190 nan 0.000 0.451 466 A N 0.044 122.822 122.820 -0.070 0.000 1.908 466 A HA -0.136 4.185 4.320 0.002 0.000 0.218 466 A C 2.427 179.995 177.584 -0.026 0.000 1.181 466 A CA 2.205 54.230 52.037 -0.020 0.000 0.627 466 A CB -0.777 18.226 19.000 0.006 0.000 0.818 466 A HN 0.580 nan 8.150 nan 0.000 0.445 467 A N -0.254 122.535 122.820 -0.052 0.000 1.898 467 A HA 0.199 4.520 4.320 0.002 0.000 0.216 467 A C 2.507 180.063 177.584 -0.048 0.000 1.181 467 A CA 2.005 54.003 52.037 -0.064 0.000 0.620 467 A CB -0.995 17.937 19.000 -0.112 0.000 0.819 467 A HN 1.042 nan 8.150 nan 0.000 0.442 468 A N -0.137 122.650 122.820 -0.054 0.000 1.902 468 A HA -0.169 4.152 4.320 0.002 0.000 0.217 468 A C 2.138 179.745 177.584 0.039 0.000 1.181 468 A CA 2.012 54.032 52.037 -0.029 0.000 0.623 468 A CB -0.473 18.492 19.000 -0.058 0.000 0.818 468 A HN 0.559 nan 8.150 nan 0.000 0.443 469 K N -0.366 120.049 120.400 0.025 0.000 2.032 469 K HA -0.247 4.074 4.320 0.002 0.000 0.209 469 K C 2.066 178.746 176.600 0.133 0.000 1.048 469 K CA 1.895 58.234 56.287 0.086 0.000 0.927 469 K CB -0.156 32.373 32.500 0.047 0.000 0.712 469 K HN 0.414 nan 8.250 nan 0.000 0.441 470 E N 0.568 120.812 120.200 0.074 0.000 2.051 470 E HA -0.147 4.204 4.350 0.002 0.000 0.192 470 E C 1.658 178.304 176.600 0.077 0.000 0.991 470 E CA 1.678 58.115 56.400 0.062 0.000 0.799 470 E CB -0.335 29.380 29.700 0.025 0.000 0.748 470 E HN 0.389 nan 8.360 nan 0.000 0.449 471 A N -0.205 122.661 122.820 0.077 0.000 1.940 471 A HA -0.149 4.172 4.320 0.002 0.000 0.219 471 A C 2.216 179.912 177.584 0.187 0.000 1.176 471 A CA 1.568 53.661 52.037 0.093 0.000 0.631 471 A CB -0.936 18.085 19.000 0.035 0.000 0.814 471 A HN 0.478 nan 8.150 nan 0.000 0.446 472 F N 0.590 120.590 119.950 0.084 0.000 2.098 472 F HA -0.041 4.487 4.527 0.002 0.000 0.294 472 F C 2.245 178.105 175.800 0.100 0.000 1.107 472 F CA 2.003 60.083 58.000 0.133 0.000 1.234 472 F CB -0.253 38.813 39.000 0.111 0.000 1.002 472 F HN 0.321 nan 8.300 nan 0.000 0.472 473 E N -0.385 119.876 120.200 0.102 0.000 2.107 473 E HA -0.136 4.215 4.350 0.002 0.000 0.191 473 E C 1.218 177.789 176.600 -0.049 0.000 0.982 473 E CA 1.212 57.607 56.400 -0.009 0.000 0.809 473 E CB -0.053 29.715 29.700 0.113 0.000 0.756 473 E HN 0.440 nan 8.360 nan 0.000 0.459 474 N N -0.487 118.211 118.700 -0.003 0.000 2.297 474 N HA 0.055 4.796 4.740 0.002 0.000 0.208 474 N C 0.579 176.093 175.510 0.006 0.000 1.176 474 N CA 0.308 53.356 53.050 -0.003 0.000 0.882 474 N CB 0.836 39.330 38.487 0.012 0.000 1.134 474 N HN -0.017 nan 8.380 nan 0.000 0.489 475 G N 0.969 109.787 108.800 0.030 0.000 2.616 475 G HA2 0.257 4.218 3.960 0.002 0.000 0.268 475 G HA3 0.257 4.218 3.960 0.002 0.000 0.268 475 G C 1.066 176.007 174.900 0.069 0.000 1.213 475 G CA -0.446 44.686 45.100 0.054 0.000 0.926 475 G HN 0.077 nan 8.290 nan 0.000 0.523 476 L N -0.083 121.195 121.223 0.092 0.000 2.079 476 L HA -0.059 4.282 4.340 0.002 0.000 0.210 476 L C 2.279 179.240 176.870 0.150 0.000 1.081 476 L CA 1.595 56.494 54.840 0.098 0.000 0.752 476 L CB -0.469 41.653 42.059 0.104 0.000 0.896 476 L HN 0.782 nan 8.230 nan 0.000 0.433 477 W N 0.198 121.496 121.300 -0.003 0.000 2.325 477 W HA -0.204 4.457 4.660 0.002 0.000 0.299 477 W C 1.782 178.287 176.519 -0.024 0.000 1.215 477 W CA 1.343 58.697 57.345 0.014 0.000 1.244 477 W CB -0.264 29.229 29.460 0.054 0.000 1.140 477 W HN 0.400 nan 8.180 nan 0.000 0.523 478 G N -0.090 108.732 108.800 0.037 0.000 2.920 478 G HA2 -0.130 3.831 3.960 0.002 0.000 0.208 478 G HA3 -0.130 3.831 3.960 0.002 0.000 0.208 478 G C 1.389 176.191 174.900 -0.164 0.000 1.159 478 G CA 0.297 45.285 45.100 -0.187 0.000 0.784 478 G HN 0.245 nan 8.290 nan 0.000 0.535 479 K N -0.282 120.059 120.400 -0.098 0.000 2.399 479 K HA 0.258 4.579 4.320 0.002 0.000 0.196 479 K C 1.109 177.662 176.600 -0.078 0.000 1.117 479 K CA -0.289 55.951 56.287 -0.078 0.000 0.965 479 K CB 0.482 32.957 32.500 -0.042 0.000 0.983 479 K HN 0.459 nan 8.250 nan 0.000 0.531 480 I N 0.675 121.190 120.570 -0.092 0.000 2.938 480 I HA 0.080 4.251 4.170 0.002 0.000 0.285 480 I C -0.225 175.822 176.117 -0.116 0.000 1.182 480 I CA -0.681 60.565 61.300 -0.091 0.000 1.388 480 I CB 0.307 38.256 38.000 -0.085 0.000 1.390 480 I HN -0.062 nan 8.210 nan 0.000 0.600 481 N N 3.085 121.737 118.700 -0.080 0.000 2.395 481 N HA 0.032 4.773 4.740 0.002 0.000 0.246 481 N C 1.019 176.470 175.510 -0.099 0.000 1.246 481 N CA 0.557 53.565 53.050 -0.070 0.000 0.879 481 N CB 1.070 39.535 38.487 -0.037 0.000 1.098 481 N HN 0.856 nan 8.380 nan 0.000 0.444 482 A N 2.751 125.523 122.820 -0.080 0.000 1.917 482 A HA -0.233 4.088 4.320 0.002 0.000 0.219 482 A C 2.182 179.739 177.584 -0.044 0.000 1.182 482 A CA 1.706 53.697 52.037 -0.078 0.000 0.633 482 A CB -0.422 18.561 19.000 -0.029 0.000 0.819 482 A HN 0.780 nan 8.150 nan 0.000 0.448 483 R N -0.429 120.063 120.500 -0.013 0.000 2.105 483 R HA -0.171 4.170 4.340 0.002 0.000 0.239 483 R C 1.219 177.538 176.300 0.031 0.000 1.135 483 R CA 1.945 58.059 56.100 0.022 0.000 0.967 483 R CB -0.252 30.061 30.300 0.022 0.000 0.861 483 R HN 0.511 nan 8.270 nan 0.000 0.442 484 D N -0.482 119.915 120.400 -0.004 0.000 2.213 484 D HA -0.117 4.524 4.640 0.002 0.000 0.205 484 D C 1.780 178.072 176.300 -0.014 0.000 0.961 484 D CA 0.543 54.547 54.000 0.007 0.000 0.853 484 D CB -0.225 40.572 40.800 -0.005 0.000 0.967 484 D HN 0.253 nan 8.370 nan 0.000 0.496 485 R N 0.988 121.410 120.500 -0.130 0.000 2.091 485 R HA -0.126 4.215 4.340 0.002 0.000 0.238 485 R C 2.243 178.524 176.300 -0.031 0.000 1.136 485 R CA 1.739 57.681 56.100 -0.264 0.000 0.959 485 R CB -0.548 29.426 30.300 -0.543 0.000 0.856 485 R HN 0.162 nan 8.270 nan 0.000 0.437 486 G N 1.134 109.939 108.800 0.008 0.000 2.446 486 G HA2 -0.276 3.685 3.960 0.002 0.000 0.217 486 G HA3 -0.276 3.685 3.960 0.002 0.000 0.217 486 G C 1.425 176.438 174.900 0.189 0.000 1.168 486 G CA 0.495 45.630 45.100 0.058 0.000 0.771 486 G HN 0.263 nan 8.290 nan 0.000 0.551 487 R N 0.053 120.706 120.500 0.256 0.000 2.091 487 R HA 0.004 4.345 4.340 0.002 0.000 0.238 487 R C 2.678 179.132 176.300 0.258 0.000 1.136 487 R CA 0.859 57.141 56.100 0.303 0.000 0.959 487 R CB -0.889 29.511 30.300 0.166 0.000 0.856 487 R HN 0.404 nan 8.270 nan 0.000 0.437 488 L N 0.549 121.898 121.223 0.210 0.000 2.093 488 L HA -0.150 4.191 4.340 0.002 0.000 0.208 488 L C 2.484 179.494 176.870 0.234 0.000 1.085 488 L CA 1.030 56.007 54.840 0.228 0.000 0.755 488 L CB -0.421 41.826 42.059 0.313 0.000 0.904 488 L HN 0.131 nan 8.230 nan 0.000 0.435 489 L N -1.943 119.431 121.223 0.253 0.000 2.093 489 L HA -0.218 4.123 4.340 0.002 0.000 0.208 489 L C 2.495 179.479 176.870 0.189 0.000 1.085 489 L CA 1.289 56.277 54.840 0.246 0.000 0.755 489 L CB -0.640 41.594 42.059 0.291 0.000 0.904 489 L HN 0.166 nan 8.230 nan 0.000 0.435 490 Y N -0.045 120.367 120.300 0.188 0.000 2.145 490 Y HA -0.311 4.240 4.550 0.002 0.000 0.286 490 Y C 2.941 178.907 175.900 0.110 0.000 1.145 490 Y CA 1.237 59.424 58.100 0.145 0.000 1.148 490 Y CB -0.151 38.370 38.460 0.101 0.000 0.981 490 Y HN 0.068 nan 8.280 nan 0.000 0.507 491 R N 0.798 121.455 120.500 0.262 0.000 2.091 491 R HA -0.180 4.161 4.340 0.002 0.000 0.238 491 R C 2.033 178.388 176.300 0.092 0.000 1.136 491 R CA 1.383 57.575 56.100 0.153 0.000 0.959 491 R CB -1.090 29.284 30.300 0.123 0.000 0.856 491 R HN 0.364 nan 8.270 nan 0.000 0.437 492 L N 0.318 121.574 121.223 0.056 0.000 2.012 492 L HA -0.027 4.314 4.340 0.002 0.000 0.210 492 L C 2.127 178.963 176.870 -0.055 0.000 1.073 492 L CA 2.344 57.138 54.840 -0.076 0.000 0.748 492 L CB -1.218 40.723 42.059 -0.198 0.000 0.891 492 L HN 0.278 nan 8.230 nan 0.000 0.431 493 A N -0.802 122.054 122.820 0.061 0.000 1.908 493 A HA -0.239 4.082 4.320 0.002 0.000 0.218 493 A C 2.004 179.672 177.584 0.139 0.000 1.181 493 A CA 1.937 54.064 52.037 0.149 0.000 0.627 493 A CB -0.896 18.267 19.000 0.272 0.000 0.818 493 A HN 0.561 nan 8.150 nan 0.000 0.445 494 D N -0.196 120.287 120.400 0.138 0.000 2.104 494 D HA -0.117 4.524 4.640 0.002 0.000 0.194 494 D C 2.097 178.464 176.300 0.111 0.000 0.994 494 D CA 1.568 55.639 54.000 0.118 0.000 0.830 494 D CB -0.559 40.305 40.800 0.107 0.000 0.959 494 D HN 0.232 nan 8.370 nan 0.000 0.452 495 V N 1.063 121.031 119.914 0.090 0.000 2.343 495 V HA -0.268 3.853 4.120 0.002 0.000 0.247 495 V C 2.553 178.740 176.094 0.154 0.000 1.051 495 V CA 1.435 63.801 62.300 0.110 0.000 1.036 495 V CB -0.461 31.361 31.823 -0.001 0.000 0.654 495 V HN 0.194 nan 8.190 nan 0.000 0.451 496 M N -0.375 119.272 119.600 0.077 0.000 2.080 496 M HA -0.250 4.231 4.480 0.002 0.000 0.260 496 M C 2.305 178.704 176.300 0.165 0.000 1.068 496 M CA 2.259 57.627 55.300 0.114 0.000 1.109 496 M CB -0.543 32.126 32.600 0.115 0.000 1.342 496 M HN 0.384 nan 8.290 nan 0.000 0.405 497 E N 0.337 120.625 120.200 0.147 0.000 2.110 497 E HA -0.247 4.104 4.350 0.002 0.000 0.193 497 E C 1.946 178.614 176.600 0.114 0.000 0.988 497 E CA 1.338 57.814 56.400 0.127 0.000 0.804 497 E CB 0.048 29.815 29.700 0.113 0.000 0.745 497 E HN 0.553 nan 8.360 nan 0.000 0.458 498 Q N -0.801 119.076 119.800 0.128 0.000 2.170 498 Q HA -0.160 4.181 4.340 0.002 0.000 0.203 498 Q C 0.897 176.882 176.000 -0.024 0.000 0.976 498 Q CA 1.384 57.221 55.803 0.058 0.000 0.858 498 Q CB -0.006 28.772 28.738 0.066 0.000 0.907 498 Q HN 0.425 nan 8.270 nan 0.000 0.433 499 H N -0.271 118.823 119.070 0.040 0.000 2.507 499 H HA 0.042 4.599 4.556 0.002 0.000 0.294 499 H C 1.426 176.791 175.328 0.061 0.000 1.064 499 H CA 0.025 56.097 56.048 0.041 0.000 1.138 499 H CB 0.158 29.941 29.762 0.034 0.000 1.515 499 H HN 0.335 nan 8.280 nan 0.000 0.547 500 Q N 0.351 120.237 119.800 0.144 0.000 2.119 500 Q HA -0.157 4.184 4.340 0.002 0.000 0.201 500 Q C 0.825 176.898 176.000 0.122 0.000 0.972 500 Q CA 1.567 57.445 55.803 0.125 0.000 0.847 500 Q CB 0.107 28.902 28.738 0.096 0.000 0.903 500 Q HN 0.324 nan 8.270 nan 0.000 0.433 501 E N 1.497 121.777 120.200 0.133 0.000 2.072 501 E HA -0.176 4.175 4.350 0.002 0.000 0.191 501 E C 1.815 178.548 176.600 0.221 0.000 0.985 501 E CA 1.413 57.945 56.400 0.220 0.000 0.801 501 E CB -0.079 29.734 29.700 0.188 0.000 0.750 501 E HN 0.573 nan 8.360 nan 0.000 0.452 502 E N 0.575 120.858 120.200 0.139 0.000 2.051 502 E HA -0.199 4.152 4.350 0.002 0.000 0.192 502 E C 1.958 178.641 176.600 0.138 0.000 0.991 502 E CA 0.976 57.448 56.400 0.119 0.000 0.799 502 E CB -0.102 29.661 29.700 0.104 0.000 0.748 502 E HN 0.199 nan 8.360 nan 0.000 0.449 503 L N 0.360 121.674 121.223 0.151 0.000 2.042 503 L HA -0.195 4.146 4.340 0.002 0.000 0.210 503 L C 2.684 179.629 176.870 0.126 0.000 1.076 503 L CA 1.191 56.114 54.840 0.137 0.000 0.749 503 L CB -0.484 41.662 42.059 0.145 0.000 0.893 503 L HN 0.244 nan 8.230 nan 0.000 0.432 504 A N -0.633 122.265 122.820 0.129 0.000 1.933 504 A HA -0.182 4.139 4.320 0.002 0.000 0.218 504 A C 2.342 180.053 177.584 0.212 0.000 1.175 504 A CA 2.227 54.317 52.037 0.089 0.000 0.628 504 A CB -0.812 18.131 19.000 -0.095 0.000 0.814 504 A HN 0.408 nan 8.150 nan 0.000 0.444 505 T N 0.420 115.149 114.554 0.291 0.000 2.777 505 T HA -0.067 4.284 4.350 0.002 0.000 0.266 505 T C 1.791 176.550 174.700 0.098 0.000 1.040 505 T CA 1.452 63.665 62.100 0.189 0.000 1.141 505 T CB -0.418 68.495 68.868 0.075 0.000 0.868 505 T HN 0.444 nan 8.240 nan 0.000 0.444 506 I N 0.939 121.563 120.570 0.091 0.000 2.208 506 I HA -0.182 3.989 4.170 0.002 0.000 0.245 506 I C 2.719 178.875 176.117 0.065 0.000 1.097 506 I CA 1.345 62.688 61.300 0.071 0.000 1.363 506 I CB -0.345 37.703 38.000 0.080 0.000 1.051 506 I HN 0.195 nan 8.210 nan 0.000 0.413 507 E N 1.121 121.360 120.200 0.065 0.000 2.106 507 E HA -0.175 4.176 4.350 0.002 0.000 0.192 507 E C 2.171 178.764 176.600 -0.011 0.000 0.984 507 E CA 1.409 57.829 56.400 0.035 0.000 0.806 507 E CB -0.130 29.578 29.700 0.013 0.000 0.750 507 E HN 0.437 nan 8.360 nan 0.000 0.458 508 A N 0.401 123.222 122.820 0.001 0.000 1.883 508 A HA -0.175 4.146 4.320 0.002 0.000 0.217 508 A C 2.235 179.818 177.584 -0.001 0.000 1.186 508 A CA 1.447 53.482 52.037 -0.004 0.000 0.624 508 A CB -0.754 18.287 19.000 0.068 0.000 0.822 508 A HN 0.317 nan 8.150 nan 0.000 0.444 509 L N -1.044 120.189 121.223 0.016 0.000 2.027 509 L HA -0.170 4.171 4.340 0.002 0.000 0.206 509 L C 2.368 179.251 176.870 0.021 0.000 1.074 509 L CA 1.837 56.685 54.840 0.013 0.000 0.745 509 L CB -0.517 41.552 42.059 0.017 0.000 0.898 509 L HN 0.358 nan 8.230 nan 0.000 0.433 510 D N -0.607 119.814 120.400 0.036 0.000 2.183 510 D HA -0.034 4.607 4.640 0.002 0.000 0.205 510 D C 1.754 178.092 176.300 0.063 0.000 0.962 510 D CA 1.168 55.200 54.000 0.054 0.000 0.849 510 D CB 0.340 41.183 40.800 0.070 0.000 0.978 510 D HN 0.217 nan 8.370 nan 0.000 0.488 511 A N -1.356 121.494 122.820 0.051 0.000 2.382 511 A HA 0.540 4.861 4.320 0.002 0.000 0.228 511 A C 1.641 179.228 177.584 0.004 0.000 1.217 511 A CA 0.772 52.849 52.037 0.065 0.000 0.923 511 A CB 0.212 19.272 19.000 0.101 0.000 0.979 511 A HN 0.273 nan 8.150 nan 0.000 0.515 512 G N -0.880 107.896 108.800 -0.040 0.000 2.148 512 G HA2 0.061 4.022 3.960 0.002 0.000 0.254 512 G HA3 0.061 4.022 3.960 0.002 0.000 0.254 512 G C 0.481 175.302 174.900 -0.133 0.000 0.981 512 G CA 0.341 45.378 45.100 -0.105 0.000 0.670 512 G HN 1.664 nan 8.290 nan 0.000 0.528 513 A N 0.148 122.878 122.820 -0.150 0.000 2.522 513 A HA 0.566 4.887 4.320 0.002 0.000 0.256 513 A C 1.012 178.482 177.584 -0.191 0.000 1.086 513 A CA 0.390 52.263 52.037 -0.274 0.000 0.763 513 A CB 0.550 19.157 19.000 -0.654 0.000 1.024 513 A HN 1.283 nan 8.150 nan 0.000 0.502 514 V N 4.678 124.499 119.914 -0.155 0.000 2.557 514 V HA -0.158 3.963 4.120 0.002 0.000 0.301 514 V C 1.383 177.446 176.094 -0.051 0.000 1.026 514 V CA 0.852 63.112 62.300 -0.067 0.000 1.137 514 V CB -0.717 31.071 31.823 -0.059 0.000 0.917 514 V HN 0.989 nan 8.190 nan 0.000 0.484 515 Y N 5.081 125.334 120.300 -0.078 0.000 2.114 515 Y HA -0.324 4.227 4.550 0.002 0.000 0.282 515 Y C 2.595 178.475 175.900 -0.033 0.000 1.165 515 Y CA 2.537 60.601 58.100 -0.060 0.000 1.148 515 Y CB -0.322 38.118 38.460 -0.034 0.000 0.972 515 Y HN 0.839 nan 8.280 nan 0.000 0.504 516 T N -0.907 113.599 114.554 -0.080 0.000 2.788 516 T HA -0.230 4.121 4.350 0.002 0.000 0.268 516 T C 2.025 176.648 174.700 -0.129 0.000 1.044 516 T CA 1.462 63.485 62.100 -0.128 0.000 1.139 516 T CB -0.867 68.009 68.868 0.014 0.000 0.867 516 T HN 0.424 nan 8.240 nan 0.000 0.454 517 L N 1.068 122.238 121.223 -0.089 0.000 2.072 517 L HA 0.096 4.437 4.340 0.002 0.000 0.205 517 L C 3.025 179.900 176.870 0.007 0.000 1.079 517 L CA 1.917 56.737 54.840 -0.033 0.000 0.752 517 L CB -1.350 40.662 42.059 -0.079 0.000 0.906 517 L HN 0.435 nan 8.230 nan 0.000 0.436 518 A N 0.045 122.775 122.820 -0.150 0.000 1.940 518 A HA -0.236 4.085 4.320 0.002 0.000 0.219 518 A C 2.262 179.791 177.584 -0.092 0.000 1.176 518 A CA 1.572 53.500 52.037 -0.181 0.000 0.631 518 A CB -0.697 18.099 19.000 -0.340 0.000 0.814 518 A HN 0.490 nan 8.150 nan 0.000 0.446 519 L N -0.869 120.197 121.223 -0.260 0.000 2.017 519 L HA -0.217 4.124 4.340 0.002 0.000 0.208 519 L C 2.732 179.574 176.870 -0.047 0.000 1.073 519 L CA 2.195 56.910 54.840 -0.209 0.000 0.745 519 L CB -0.316 41.535 42.059 -0.346 0.000 0.894 519 L HN 0.544 nan 8.230 nan 0.000 0.432 520 K N -1.472 118.919 120.400 -0.015 0.000 2.076 520 K HA -0.105 4.216 4.320 0.002 0.000 0.204 520 K C 1.657 178.314 176.600 0.094 0.000 1.051 520 K CA 1.695 58.010 56.287 0.046 0.000 0.949 520 K CB 0.182 32.717 32.500 0.058 0.000 0.726 520 K HN 0.222 nan 8.250 nan 0.000 0.443 521 T N -0.785 113.858 114.554 0.149 0.000 3.348 521 T HA 0.053 4.404 4.350 0.002 0.000 0.233 521 T C 1.391 176.170 174.700 0.130 0.000 0.960 521 T CA 0.448 62.645 62.100 0.160 0.000 1.343 521 T CB -0.553 68.477 68.868 0.269 0.000 1.068 521 T HN 0.211 nan 8.240 nan 0.000 0.410 522 H N 0.784 119.893 119.070 0.065 0.000 2.321 522 H HA -0.053 4.504 4.556 0.002 0.000 0.295 522 H C 2.108 177.463 175.328 0.045 0.000 1.102 522 H CA 1.786 57.872 56.048 0.064 0.000 1.266 522 H CB -0.557 29.262 29.762 0.093 0.000 1.363 522 H HN 0.110 nan 8.280 nan 0.000 0.492 523 V N -1.030 118.997 119.914 0.189 0.000 2.581 523 V HA 0.065 4.186 4.120 0.002 0.000 0.240 523 V C 2.624 178.796 176.094 0.131 0.000 1.054 523 V CA 1.190 63.574 62.300 0.141 0.000 1.076 523 V CB -0.808 31.079 31.823 0.108 0.000 0.748 523 V HN 0.590 nan 8.190 nan 0.000 0.474 524 G N -0.156 108.708 108.800 0.107 0.000 2.491 524 G HA2 -0.364 3.597 3.960 0.002 0.000 0.218 524 G HA3 -0.364 3.597 3.960 0.002 0.000 0.218 524 G C 1.666 176.636 174.900 0.118 0.000 1.180 524 G CA 1.480 46.640 45.100 0.100 0.000 0.774 524 G HN 0.397 nan 8.290 nan 0.000 0.562 525 M N 0.705 120.373 119.600 0.113 0.000 2.229 525 M HA -0.037 4.444 4.480 0.002 0.000 0.264 525 M C 2.659 179.075 176.300 0.192 0.000 1.063 525 M CA 1.409 56.788 55.300 0.131 0.000 1.114 525 M CB 0.016 32.689 32.600 0.123 0.000 1.387 525 M HN 0.237 nan 8.290 nan 0.000 0.420 526 S N 0.908 116.724 115.700 0.194 0.000 2.368 526 S HA -0.110 4.361 4.470 0.002 0.000 0.225 526 S C 1.656 176.475 174.600 0.364 0.000 1.030 526 S CA 1.359 59.716 58.200 0.261 0.000 0.999 526 S CB -0.437 62.894 63.200 0.218 0.000 0.844 526 S HN 0.501 nan 8.310 nan 0.000 0.459 527 I N 1.597 122.339 120.570 0.287 0.000 2.179 527 I HA -0.232 3.939 4.170 0.002 0.000 0.242 527 I C 2.719 179.003 176.117 0.278 0.000 1.088 527 I CA 1.197 62.671 61.300 0.289 0.000 1.357 527 I CB -0.425 37.696 38.000 0.201 0.000 1.051 527 I HN 0.307 nan 8.210 nan 0.000 0.409 528 Q N 0.132 120.056 119.800 0.207 0.000 2.135 528 Q HA -0.202 4.139 4.340 0.002 0.000 0.204 528 Q C 2.255 178.368 176.000 0.187 0.000 0.981 528 Q CA 2.231 58.133 55.803 0.165 0.000 0.856 528 Q CB -0.301 28.492 28.738 0.093 0.000 0.902 528 Q HN 0.540 nan 8.270 nan 0.000 0.425 529 T N 0.513 115.191 114.554 0.205 0.000 2.708 529 T HA -0.141 4.210 4.350 0.002 0.000 0.266 529 T C 1.448 176.297 174.700 0.248 0.000 1.037 529 T CA 1.250 63.471 62.100 0.202 0.000 1.146 529 T CB -0.391 68.590 68.868 0.189 0.000 0.865 529 T HN 0.193 nan 8.240 nan 0.000 0.435 530 F N 1.268 121.384 119.950 0.277 0.000 2.186 530 F HA 0.018 4.546 4.527 0.002 0.000 0.299 530 F C 2.684 178.566 175.800 0.136 0.000 1.090 530 F CA 0.960 59.103 58.000 0.237 0.000 1.307 530 F CB -0.223 38.904 39.000 0.213 0.000 1.019 530 F HN -0.042 nan 8.300 nan 0.000 0.489 531 R N -1.203 119.478 120.500 0.301 0.000 2.075 531 R HA -0.204 4.137 4.340 0.002 0.000 0.232 531 R C 2.093 178.434 176.300 0.067 0.000 1.126 531 R CA 1.638 57.849 56.100 0.185 0.000 0.963 531 R CB -0.800 29.668 30.300 0.280 0.000 0.858 531 R HN 0.305 nan 8.270 nan 0.000 0.435 532 Y N 0.640 120.922 120.300 -0.030 0.000 2.070 532 Y HA -0.263 4.288 4.550 0.002 0.000 0.280 532 Y C 1.829 177.602 175.900 -0.212 0.000 1.148 532 Y CA 1.668 59.656 58.100 -0.187 0.000 1.125 532 Y CB -0.462 37.805 38.460 -0.321 0.000 0.975 532 Y HN -0.109 nan 8.280 nan 0.000 0.492 533 F N -0.027 119.959 119.950 0.061 0.000 2.234 533 F HA -0.086 4.442 4.527 0.002 0.000 0.299 533 F C 2.571 178.331 175.800 -0.068 0.000 1.087 533 F CA 1.062 59.086 58.000 0.039 0.000 1.340 533 F CB -1.180 37.867 39.000 0.077 0.000 1.031 533 F HN 0.175 nan 8.300 nan 0.000 0.500 534 A N 0.324 123.098 122.820 -0.077 0.000 1.940 534 A HA -0.135 4.186 4.320 0.002 0.000 0.219 534 A C 2.594 179.936 177.584 -0.404 0.000 1.176 534 A CA 1.852 53.646 52.037 -0.405 0.000 0.631 534 A CB -1.589 16.735 19.000 -1.126 0.000 0.814 534 A HN 0.402 nan 8.150 nan 0.000 0.446 535 G N -2.211 106.366 108.800 -0.373 0.000 2.448 535 G HA2 -0.225 3.736 3.960 0.002 0.000 0.219 535 G HA3 -0.225 3.736 3.960 0.002 0.000 0.219 535 G C 1.351 176.088 174.900 -0.271 0.000 1.127 535 G CA 0.768 45.738 45.100 -0.216 0.000 0.766 535 G HN 0.692 nan 8.290 nan 0.000 0.552 536 W N -0.005 121.179 121.300 -0.195 0.000 2.467 536 W HA 0.014 4.675 4.660 0.002 0.000 0.275 536 W C 2.619 179.117 176.519 -0.035 0.000 1.239 536 W CA 0.029 57.303 57.345 -0.118 0.000 1.266 536 W CB -0.194 29.221 29.460 -0.075 0.000 1.112 536 W HN 0.154 nan 8.180 nan 0.000 0.576 537 C N 0.787 120.204 119.300 0.194 0.000 2.376 537 C HA -0.259 4.202 4.460 0.002 0.000 0.275 537 C C 1.989 177.042 174.990 0.105 0.000 1.200 537 C CA 1.913 61.007 59.018 0.125 0.000 1.756 537 C CB -1.285 26.484 27.740 0.049 0.000 2.050 537 C HN 0.470 nan 8.230 nan 0.000 0.460 538 D N -0.268 120.182 120.400 0.084 0.000 2.336 538 D HA 0.012 4.653 4.640 0.002 0.000 0.228 538 D C 0.971 177.321 176.300 0.083 0.000 1.120 538 D CA 0.370 54.409 54.000 0.064 0.000 0.839 538 D CB -0.588 40.235 40.800 0.039 0.000 0.932 538 D HN 0.476 nan 8.370 nan 0.000 0.509 539 K N -0.129 120.363 120.400 0.154 0.000 2.447 539 K HA 0.299 4.620 4.320 0.002 0.000 0.205 539 K C 0.179 176.990 176.600 0.351 0.000 1.059 539 K CA -0.344 56.069 56.287 0.211 0.000 1.065 539 K CB 1.206 33.767 32.500 0.101 0.000 0.885 539 K HN 0.102 nan 8.250 nan 0.000 0.545 540 I N 2.586 123.314 120.570 0.263 0.000 2.436 540 I HA 0.012 4.183 4.170 0.002 0.000 0.289 540 I C -0.142 176.035 176.117 0.101 0.000 1.083 540 I CA 0.337 61.730 61.300 0.153 0.000 1.372 540 I CB 0.557 38.614 38.000 0.095 0.000 1.408 540 I HN 0.033 nan 8.210 nan 0.000 0.516 541 Q N 4.243 124.093 119.800 0.083 0.000 2.372 541 Q HA 0.524 4.865 4.340 0.002 0.000 0.273 541 Q C 0.116 176.142 176.000 0.044 0.000 1.078 541 Q CA -0.712 55.130 55.803 0.066 0.000 0.806 541 Q CB 2.614 31.399 28.738 0.077 0.000 1.332 541 Q HN 0.774 nan 8.270 nan 0.000 0.435 542 G N 0.550 109.374 108.800 0.040 0.000 2.574 542 G HA2 0.761 4.722 3.960 0.002 0.000 0.248 542 G HA3 0.761 4.722 3.960 0.002 0.000 0.248 542 G C -1.053 173.868 174.900 0.035 0.000 1.422 542 G CA -0.142 44.979 45.100 0.034 0.000 1.051 542 G HN 0.629 nan 8.290 nan 0.000 0.560 543 A N -1.356 121.484 122.820 0.035 0.000 2.479 543 A HA 0.826 5.147 4.320 0.002 0.000 0.296 543 A C -0.158 177.449 177.584 0.038 0.000 1.121 543 A CA -0.048 52.009 52.037 0.033 0.000 0.743 543 A CB 1.527 20.544 19.000 0.028 0.000 1.323 543 A HN 1.432 nan 8.150 nan 0.000 0.415 544 T N -0.847 113.727 114.554 0.033 0.000 2.829 544 T HA 0.753 5.104 4.350 0.002 0.000 0.280 544 T C -0.635 174.085 174.700 0.034 0.000 0.999 544 T CA -0.346 61.776 62.100 0.037 0.000 0.983 544 T CB 0.632 69.515 68.868 0.025 0.000 0.968 544 T HN 0.477 nan 8.240 nan 0.000 0.446 545 I N 4.093 124.688 120.570 0.042 0.000 2.466 545 I HA 0.368 4.539 4.170 0.002 0.000 0.289 545 I C -2.204 173.935 176.117 0.037 0.000 1.026 545 I CA -2.758 58.563 61.300 0.036 0.000 1.078 545 I CB 2.959 40.980 38.000 0.036 0.000 1.249 545 I HN 0.497 nan 8.210 nan 0.000 0.429 546 P HA 0.128 nan 4.420 nan 0.000 0.225 546 P C -0.130 177.183 177.300 0.022 0.000 1.813 546 P CA -0.234 62.881 63.100 0.025 0.000 1.013 546 P CB -0.478 31.233 31.700 0.018 0.000 1.961 547 I N -1.082 119.506 120.570 0.029 0.000 3.060 547 I HA 0.215 4.386 4.170 0.002 0.000 0.285 547 I C 0.186 176.312 176.117 0.014 0.000 1.190 547 I CA -0.336 60.978 61.300 0.023 0.000 1.363 547 I CB -0.520 37.500 38.000 0.033 0.000 1.396 547 I HN -0.064 nan 8.210 nan 0.000 0.607 548 N N 3.367 122.072 118.700 0.008 0.000 2.458 548 N HA 0.039 4.780 4.740 0.002 0.000 0.258 548 N C -0.203 175.304 175.510 -0.006 0.000 1.219 548 N CA -0.012 53.038 53.050 -0.001 0.000 0.902 548 N CB 0.302 38.787 38.487 -0.003 0.000 1.076 548 N HN 0.464 nan 8.380 nan 0.000 0.455 549 Q N 0.709 120.499 119.800 -0.018 0.000 2.256 549 Q HA 0.349 4.690 4.340 0.002 0.000 0.254 549 Q C -0.365 175.612 176.000 -0.039 0.000 0.916 549 Q CA -0.510 55.271 55.803 -0.037 0.000 0.932 549 Q CB 1.251 29.957 28.738 -0.054 0.000 1.207 549 Q HN 0.587 nan 8.270 nan 0.000 0.426 550 A N 4.569 127.362 122.820 -0.045 0.000 3.048 550 A HA 0.088 4.409 4.320 0.002 0.000 0.264 550 A C 0.252 177.807 177.584 -0.049 0.000 1.796 550 A CA -0.324 51.690 52.037 -0.038 0.000 1.445 550 A CB -0.264 18.718 19.000 -0.030 0.000 1.074 550 A HN 0.351 nan 8.150 nan 0.000 0.621 551 R N 1.640 122.113 120.500 -0.044 0.000 2.698 551 R HA 0.101 4.442 4.340 0.002 0.000 0.266 551 R C -1.396 174.882 176.300 -0.036 0.000 1.026 551 R CA -1.486 54.586 56.100 -0.046 0.000 1.102 551 R CB -0.061 30.217 30.300 -0.036 0.000 0.978 551 R HN 0.463 nan 8.270 nan 0.000 0.436 552 P HA 0.002 nan 4.420 nan 0.000 0.245 552 P C -0.489 176.772 177.300 -0.066 0.000 1.212 552 P CA 0.289 63.363 63.100 -0.043 0.000 0.774 552 P CB 0.399 32.081 31.700 -0.030 0.000 0.999 553 N N 1.114 119.767 118.700 -0.079 0.000 2.413 553 N HA 0.258 5.000 4.740 0.002 0.000 0.266 553 N C 0.373 175.757 175.510 -0.210 0.000 1.238 553 N CA -0.315 52.657 53.050 -0.130 0.000 0.972 553 N CB 1.134 39.563 38.487 -0.097 0.000 1.210 553 N HN 0.023 nan 8.380 nan 0.000 0.547 554 R N 0.128 120.383 120.500 -0.407 0.000 2.832 554 R HA 0.452 4.793 4.340 0.002 0.000 0.271 554 R C -0.766 175.222 176.300 -0.520 0.000 0.996 554 R CA -0.663 55.092 56.100 -0.576 0.000 0.977 554 R CB 1.124 30.810 30.300 -1.023 0.000 1.168 554 R HN 0.586 nan 8.270 nan 0.000 0.482 555 N N 0.305 118.862 118.700 -0.239 0.000 2.229 555 N HA 0.437 5.178 4.740 0.002 0.000 0.298 555 N C -1.863 173.775 175.510 0.214 0.000 1.114 555 N CA -0.738 52.335 53.050 0.039 0.000 0.776 555 N CB 2.042 40.560 38.487 0.051 0.000 1.501 555 N HN 0.203 nan 8.380 nan 0.000 0.474 556 L N 0.870 122.304 121.223 0.353 0.000 2.356 556 L HA 0.674 5.015 4.340 0.002 0.000 0.277 556 L C -1.160 175.882 176.870 0.287 0.000 0.996 556 L CA 0.005 54.991 54.840 0.243 0.000 0.822 556 L CB 1.819 43.898 42.059 0.034 0.000 1.256 556 L HN 0.519 nan 8.230 nan 0.000 0.413 557 T N 6.385 121.049 114.554 0.185 0.000 2.812 557 T HA 0.730 5.081 4.350 0.002 0.000 0.282 557 T C -0.812 173.969 174.700 0.136 0.000 0.990 557 T CA -0.331 61.873 62.100 0.173 0.000 0.960 557 T CB 1.133 70.066 68.868 0.108 0.000 0.948 557 T HN 0.609 nan 8.240 nan 0.000 0.438 558 L N 0.961 122.278 121.223 0.158 0.000 2.327 558 L HA 1.014 5.355 4.340 0.002 0.000 0.258 558 L C -0.018 176.906 176.870 0.089 0.000 1.024 558 L CA -0.879 54.030 54.840 0.115 0.000 0.825 558 L CB 1.443 43.582 42.059 0.132 0.000 1.386 558 L HN 0.600 nan 8.230 nan 0.000 0.417 559 T N -1.734 112.859 114.554 0.064 0.000 2.912 559 T HA 0.670 5.021 4.350 0.002 0.000 0.288 559 T C -0.724 174.005 174.700 0.048 0.000 1.030 559 T CA -0.754 61.375 62.100 0.049 0.000 1.020 559 T CB 1.700 70.589 68.868 0.034 0.000 1.056 559 T HN 0.920 nan 8.240 nan 0.000 0.480 560 K N 1.446 121.871 120.400 0.042 0.000 2.376 560 K HA 0.376 4.697 4.320 0.002 0.000 0.257 560 K C -0.680 175.942 176.600 0.035 0.000 0.939 560 K CA -0.857 55.454 56.287 0.040 0.000 0.809 560 K CB 0.995 33.520 32.500 0.041 0.000 1.121 560 K HN 0.459 nan 8.250 nan 0.000 0.425 561 K N 3.586 124.008 120.400 0.036 0.000 2.276 561 K HA 0.195 4.516 4.320 0.002 0.000 0.285 561 K C -0.611 176.018 176.600 0.048 0.000 1.062 561 K CA -0.136 56.173 56.287 0.036 0.000 0.918 561 K CB 1.344 33.862 32.500 0.030 0.000 1.055 561 K HN 0.664 nan 8.250 nan 0.000 0.477 562 E N 2.984 123.219 120.200 0.059 0.000 2.299 562 E HA 0.357 4.708 4.350 0.002 0.000 0.265 562 E C -2.498 174.171 176.600 0.116 0.000 0.911 562 E CA -2.319 54.133 56.400 0.087 0.000 0.789 562 E CB 1.758 31.512 29.700 0.089 0.000 1.246 562 E HN 0.218 nan 8.360 nan 0.000 0.427 563 P HA -0.086 nan 4.420 nan 0.000 0.269 563 P C 0.890 178.272 177.300 0.137 0.000 1.215 563 P CA -0.072 63.154 63.100 0.209 0.000 0.780 563 P CB 0.543 32.493 31.700 0.417 0.000 0.898 564 V N -0.314 119.634 119.914 0.056 0.000 2.667 564 V HA 0.209 4.330 4.120 0.002 0.000 0.252 564 V C 1.079 177.065 176.094 -0.180 0.000 1.065 564 V CA 1.636 63.924 62.300 -0.021 0.000 1.083 564 V CB -1.665 30.151 31.823 -0.011 0.000 0.692 564 V HN 0.869 nan 8.190 nan 0.000 0.468 565 G N -0.372 108.151 108.800 -0.462 0.000 2.395 565 G HA2 -0.111 3.850 3.960 0.002 0.000 0.201 565 G HA3 -0.111 3.850 3.960 0.002 0.000 0.201 565 G C -0.502 173.986 174.900 -0.686 0.000 1.206 565 G CA -0.376 44.049 45.100 -1.125 0.000 1.210 565 G HN 0.798 nan 8.290 nan 0.000 0.557 566 V N 0.978 120.623 119.914 -0.449 0.000 2.479 566 V HA 0.405 4.526 4.120 0.002 0.000 0.281 566 V C 0.740 176.767 176.094 -0.112 0.000 1.031 566 V CA 0.074 62.245 62.300 -0.215 0.000 1.038 566 V CB 0.135 31.870 31.823 -0.148 0.000 0.981 566 V HN 0.863 nan 8.190 nan 0.000 0.478 567 C N 3.999 123.271 119.300 -0.046 0.000 2.529 567 C HA 0.860 5.321 4.460 0.002 0.000 0.329 567 C C 0.808 175.818 174.990 0.033 0.000 1.194 567 C CA -0.771 58.267 59.018 0.033 0.000 1.779 567 C CB 1.228 29.057 27.740 0.149 0.000 2.322 567 C HN 1.022 nan 8.230 nan 0.000 0.500 568 G N 1.400 110.234 108.800 0.057 0.000 2.415 568 G HA2 0.734 4.695 3.960 0.002 0.000 0.327 568 G HA3 0.734 4.695 3.960 0.002 0.000 0.327 568 G C -1.108 173.856 174.900 0.106 0.000 1.182 568 G CA -0.282 44.856 45.100 0.063 0.000 0.924 568 G HN 0.706 nan 8.290 nan 0.000 0.470 569 I N 1.863 122.494 120.570 0.102 0.000 2.436 569 I HA 0.358 4.529 4.170 0.002 0.000 0.289 569 I C -0.663 175.517 176.117 0.106 0.000 1.010 569 I CA -0.950 60.419 61.300 0.115 0.000 1.098 569 I CB 2.384 40.438 38.000 0.091 0.000 1.266 569 I HN 0.060 nan 8.210 nan 0.000 0.434 570 V N 7.253 127.246 119.914 0.132 0.000 2.487 570 V HA 0.561 4.682 4.120 0.002 0.000 0.298 570 V C -0.175 175.923 176.094 0.006 0.000 1.028 570 V CA -0.485 61.900 62.300 0.142 0.000 0.860 570 V CB 1.850 33.860 31.823 0.311 0.000 0.991 570 V HN 0.590 nan 8.190 nan 0.000 0.427 571 I N 3.516 124.066 120.570 -0.034 0.000 3.042 571 I HA 0.849 5.020 4.170 0.002 0.000 0.310 571 I C -2.721 173.317 176.117 -0.132 0.000 1.117 571 I CA -2.369 58.847 61.300 -0.140 0.000 1.003 571 I CB 2.566 40.507 38.000 -0.099 0.000 1.228 571 I HN 0.396 nan 8.210 nan 0.000 0.443 572 P HA 0.236 nan 4.420 nan 0.000 0.310 572 P C -0.361 176.849 177.300 -0.150 0.000 1.309 572 P CA -0.238 62.699 63.100 -0.273 0.000 0.769 572 P CB 0.684 32.070 31.700 -0.523 0.000 1.327 573 W N 0.001 121.297 121.300 -0.007 0.000 3.220 573 W HA 0.096 4.757 4.660 0.002 0.000 0.328 573 W C 0.937 177.459 176.519 0.005 0.000 1.205 573 W CA 0.073 57.425 57.345 0.012 0.000 1.773 573 W CB -1.412 28.064 29.460 0.026 0.000 1.086 573 W HN 0.235 nan 8.180 nan 0.000 0.622 574 N N 2.005 120.578 118.700 -0.210 0.000 2.171 574 N HA -0.216 4.525 4.740 0.002 0.000 0.184 574 N C -0.287 174.993 175.510 -0.383 0.000 1.021 574 N CA 1.047 53.931 53.050 -0.277 0.000 0.854 574 N CB -1.102 37.056 38.487 -0.548 0.000 0.994 574 N HN 0.215 nan 8.380 nan 0.000 0.426 575 Y N 0.064 120.279 120.300 -0.142 0.000 2.662 575 Y HA 0.423 4.974 4.550 0.002 0.000 0.358 575 Y C -1.794 174.023 175.900 -0.138 0.000 1.041 575 Y CA -2.031 55.946 58.100 -0.205 0.000 1.184 575 Y CB 2.043 40.210 38.460 -0.489 0.000 1.114 575 Y HN -0.021 nan 8.280 nan 0.000 0.650 576 P HA -0.242 nan 4.420 nan 0.000 0.213 576 P C 1.814 179.124 177.300 0.017 0.000 1.170 576 P CA 1.186 64.329 63.100 0.073 0.000 0.902 576 P CB 0.467 32.240 31.700 0.123 0.000 0.789 577 L N -1.775 119.478 121.223 0.050 0.000 2.056 577 L HA -0.040 4.301 4.340 0.002 0.000 0.207 577 L C 2.425 179.247 176.870 -0.080 0.000 1.078 577 L CA 1.781 56.620 54.840 -0.001 0.000 0.749 577 L CB -1.089 41.013 42.059 0.072 0.000 0.901 577 L HN -0.120 nan 8.230 nan 0.000 0.433 578 M N -1.799 117.727 119.600 -0.122 0.000 2.099 578 M HA -0.208 4.273 4.480 0.002 0.000 0.262 578 M C 2.065 178.010 176.300 -0.592 0.000 1.067 578 M CA 1.599 56.704 55.300 -0.325 0.000 1.124 578 M CB 0.008 32.319 32.600 -0.482 0.000 1.353 578 M HN 0.265 nan 8.290 nan 0.000 0.410 579 M N 0.001 119.285 119.600 -0.528 0.000 2.117 579 M HA -0.197 4.284 4.480 0.002 0.000 0.262 579 M C 2.264 178.430 176.300 -0.223 0.000 1.065 579 M CA 1.562 56.577 55.300 -0.476 0.000 1.114 579 M CB -1.535 30.880 32.600 -0.308 0.000 1.361 579 M HN 0.431 nan 8.290 nan 0.000 0.408 580 L N -0.134 120.985 121.223 -0.175 0.000 2.013 580 L HA -0.254 4.087 4.340 0.002 0.000 0.212 580 L C 2.449 179.230 176.870 -0.148 0.000 1.073 580 L CA 1.573 56.325 54.840 -0.147 0.000 0.753 580 L CB -0.246 41.698 42.059 -0.191 0.000 0.890 580 L HN 0.222 nan 8.230 nan 0.000 0.432 581 S N -0.966 114.655 115.700 -0.132 0.000 2.355 581 S HA -0.171 4.300 4.470 0.002 0.000 0.222 581 S C 1.428 175.981 174.600 -0.078 0.000 1.031 581 S CA 1.278 59.438 58.200 -0.066 0.000 0.993 581 S CB -0.498 62.781 63.200 0.130 0.000 0.859 581 S HN 0.537 nan 8.310 nan 0.000 0.453 582 W N 2.292 123.483 121.300 -0.181 0.000 2.290 582 W HA -0.155 4.506 4.660 0.002 0.000 0.328 582 W C 2.248 178.641 176.519 -0.210 0.000 1.272 582 W CA 1.004 58.269 57.345 -0.133 0.000 1.262 582 W CB -0.951 28.466 29.460 -0.070 0.000 1.151 582 W HN 0.345 nan 8.180 nan 0.000 0.473 583 K N -1.603 118.848 120.400 0.085 0.000 2.116 583 K HA -0.018 4.303 4.320 0.002 0.000 0.203 583 K C 1.920 178.381 176.600 -0.231 0.000 1.052 583 K CA 1.678 57.963 56.287 -0.004 0.000 0.952 583 K CB -0.757 31.801 32.500 0.096 0.000 0.729 583 K HN -0.002 nan 8.250 nan 0.000 0.446 584 T N 1.433 115.871 114.554 -0.194 0.000 2.777 584 T HA -0.088 4.263 4.350 0.002 0.000 0.266 584 T C 2.079 176.612 174.700 -0.278 0.000 1.040 584 T CA 1.270 63.270 62.100 -0.167 0.000 1.141 584 T CB -0.203 68.678 68.868 0.022 0.000 0.868 584 T HN 0.301 nan 8.240 nan 0.000 0.444 585 A N 1.599 124.063 122.820 -0.593 0.000 1.877 585 A HA 0.130 4.451 4.320 0.002 0.000 0.216 585 A C 2.651 179.875 177.584 -0.599 0.000 1.186 585 A CA 1.884 53.491 52.037 -0.717 0.000 0.620 585 A CB -1.170 17.274 19.000 -0.927 0.000 0.822 585 A HN 0.499 nan 8.150 nan 0.000 0.443 586 A N -1.065 121.138 122.820 -1.028 0.000 1.877 586 A HA -0.210 4.111 4.320 0.002 0.000 0.216 586 A C 2.433 179.556 177.584 -0.768 0.000 1.186 586 A CA 1.744 53.078 52.037 -1.172 0.000 0.620 586 A CB -1.479 16.881 19.000 -1.067 0.000 0.822 586 A HN 0.874 nan 8.150 nan 0.000 0.443 587 C N -0.316 118.337 119.300 -1.077 0.000 2.413 587 C HA -0.085 4.376 4.460 0.002 0.000 0.276 587 C C 2.620 177.442 174.990 -0.281 0.000 1.236 587 C CA 1.355 59.712 59.018 -1.101 0.000 1.735 587 C CB -1.525 25.640 27.740 -0.959 0.000 2.031 587 C HN 0.574 nan 8.230 nan 0.000 0.474 588 L N 1.048 122.225 121.223 -0.077 0.000 2.109 588 L HA 0.012 4.353 4.340 0.002 0.000 0.207 588 L C 3.043 180.120 176.870 0.345 0.000 1.086 588 L CA 1.375 56.393 54.840 0.297 0.000 0.760 588 L CB -0.870 41.417 42.059 0.380 0.000 0.910 588 L HN 0.430 nan 8.230 nan 0.000 0.437 589 A N 0.388 123.297 122.820 0.147 0.000 1.972 589 A HA -0.115 4.206 4.320 0.002 0.000 0.219 589 A C 2.362 180.009 177.584 0.104 0.000 1.169 589 A CA 1.615 53.739 52.037 0.145 0.000 0.635 589 A CB -0.516 18.594 19.000 0.184 0.000 0.810 589 A HN 0.385 nan 8.150 nan 0.000 0.446 590 A N -1.906 120.958 122.820 0.073 0.000 2.235 590 A HA 0.404 4.725 4.320 0.002 0.000 0.208 590 A C 1.736 179.401 177.584 0.134 0.000 1.172 590 A CA 1.217 53.310 52.037 0.094 0.000 0.786 590 A CB -0.891 18.175 19.000 0.111 0.000 0.804 590 A HN 1.882 nan 8.150 nan 0.000 0.479 591 G N -0.836 108.069 108.800 0.175 0.000 2.141 591 G HA2 -0.217 3.744 3.960 0.002 0.000 0.231 591 G HA3 -0.217 3.744 3.960 0.002 0.000 0.231 591 G C -0.022 175.196 174.900 0.529 0.000 0.984 591 G CA 0.051 45.269 45.100 0.197 0.000 0.660 591 G HN 0.506 nan 8.290 nan 0.000 0.525 592 N N 0.627 119.601 118.700 0.458 0.000 2.408 592 N HA 0.570 5.311 4.740 0.002 0.000 0.260 592 N C 0.614 176.349 175.510 0.375 0.000 1.242 592 N CA 0.823 54.072 53.050 0.332 0.000 0.959 592 N CB 0.971 39.532 38.487 0.124 0.000 1.201 592 N HN 0.572 nan 8.380 nan 0.000 0.511 593 T N -3.284 111.360 114.554 0.150 0.000 2.942 593 T HA 0.673 5.024 4.350 0.002 0.000 0.289 593 T C -0.423 174.263 174.700 -0.024 0.000 1.044 593 T CA -0.774 61.337 62.100 0.018 0.000 1.023 593 T CB 1.569 70.463 68.868 0.044 0.000 1.123 593 T HN 0.223 nan 8.240 nan 0.000 0.512 594 V N 0.749 120.640 119.914 -0.039 0.000 2.932 594 V HA 0.656 4.777 4.120 0.002 0.000 0.307 594 V C -1.491 174.601 176.094 -0.003 0.000 1.147 594 V CA -0.724 61.570 62.300 -0.010 0.000 0.951 594 V CB 2.351 34.178 31.823 0.008 0.000 1.031 594 V HN 0.986 nan 8.190 nan 0.000 0.426 595 V N 7.264 127.181 119.914 0.006 0.000 2.378 595 V HA 0.552 4.673 4.120 0.002 0.000 0.288 595 V C -0.210 175.914 176.094 0.050 0.000 1.016 595 V CA -0.384 61.927 62.300 0.018 0.000 0.840 595 V CB 1.430 33.245 31.823 -0.012 0.000 0.994 595 V HN 0.668 nan 8.190 nan 0.000 0.431 596 I N 4.928 125.542 120.570 0.074 0.000 2.359 596 I HA 0.477 4.648 4.170 0.002 0.000 0.294 596 I C 0.192 176.362 176.117 0.088 0.000 0.987 596 I CA -0.524 60.825 61.300 0.082 0.000 1.225 596 I CB 1.453 39.509 38.000 0.093 0.000 1.366 596 I HN 0.322 nan 8.210 nan 0.000 0.466 597 K N 8.413 128.863 120.400 0.084 0.000 2.414 597 K HA 0.436 4.757 4.320 0.002 0.000 0.251 597 K C -2.550 174.100 176.600 0.083 0.000 1.037 597 K CA -1.916 54.423 56.287 0.088 0.000 0.980 597 K CB 1.357 33.910 32.500 0.089 0.000 1.280 597 K HN 0.227 nan 8.250 nan 0.000 0.451 598 P HA 0.079 nan 4.420 nan 0.000 0.274 598 P C -0.554 176.803 177.300 0.095 0.000 1.246 598 P CA -0.476 62.676 63.100 0.087 0.000 0.795 598 P CB 0.563 32.329 31.700 0.110 0.000 1.006 599 A N 1.366 124.249 122.820 0.105 0.000 2.540 599 A HA -0.052 4.269 4.320 0.002 0.000 0.239 599 A C 1.736 179.383 177.584 0.104 0.000 1.061 599 A CA 0.040 52.154 52.037 0.129 0.000 0.758 599 A CB -0.580 18.562 19.000 0.238 0.000 0.991 599 A HN 0.686 nan 8.150 nan 0.000 0.502 600 Q N 1.498 121.316 119.800 0.030 0.000 2.112 600 Q HA -0.199 4.142 4.340 0.002 0.000 0.206 600 Q C 1.777 177.828 176.000 0.086 0.000 0.987 600 Q CA 2.486 58.264 55.803 -0.041 0.000 0.858 600 Q CB -0.346 28.232 28.738 -0.266 0.000 0.905 600 Q HN 1.000 nan 8.270 nan 0.000 0.420 601 V N -1.894 118.012 119.914 -0.014 0.000 2.913 601 V HA -0.042 4.079 4.120 0.002 0.000 0.260 601 V C 1.049 177.184 176.094 0.069 0.000 1.098 601 V CA 1.382 63.659 62.300 -0.037 0.000 1.121 601 V CB -0.619 30.968 31.823 -0.393 0.000 0.714 601 V HN 0.416 nan 8.190 nan 0.000 0.487 602 T N -2.215 112.416 114.554 0.129 0.000 3.542 602 T HA 0.486 4.837 4.350 0.002 0.000 0.276 602 T C -1.658 173.133 174.700 0.151 0.000 1.412 602 T CA -0.724 61.464 62.100 0.146 0.000 1.664 602 T CB 1.377 70.353 68.868 0.180 0.000 0.863 602 T HN 0.386 nan 8.240 nan 0.000 0.661 603 P HA 0.252 nan 4.420 nan 0.000 0.252 603 P C 1.466 178.850 177.300 0.139 0.000 1.218 603 P CA -0.150 63.050 63.100 0.167 0.000 0.807 603 P CB 0.385 32.214 31.700 0.214 0.000 1.072 604 L N 0.384 121.677 121.223 0.117 0.000 2.027 604 L HA -0.097 4.244 4.340 0.002 0.000 0.206 604 L C 2.727 179.666 176.870 0.114 0.000 1.074 604 L CA 2.391 57.294 54.840 0.106 0.000 0.745 604 L CB -1.776 40.333 42.059 0.083 0.000 0.898 604 L HN 0.083 nan 8.230 nan 0.000 0.433 605 T N -2.320 112.303 114.554 0.116 0.000 2.867 605 T HA -0.088 4.263 4.350 0.002 0.000 0.268 605 T C 1.982 176.775 174.700 0.155 0.000 1.057 605 T CA 0.856 63.032 62.100 0.126 0.000 1.136 605 T CB -0.380 68.559 68.868 0.119 0.000 0.874 605 T HN 0.293 nan 8.240 nan 0.000 0.466 606 A N 1.882 124.786 122.820 0.140 0.000 1.908 606 A HA 0.083 4.404 4.320 0.002 0.000 0.218 606 A C 2.441 180.157 177.584 0.220 0.000 1.181 606 A CA 1.525 53.663 52.037 0.168 0.000 0.627 606 A CB -0.925 18.154 19.000 0.132 0.000 0.818 606 A HN 0.560 nan 8.150 nan 0.000 0.445 607 L N -1.372 119.961 121.223 0.183 0.000 2.109 607 L HA -0.109 4.232 4.340 0.002 0.000 0.207 607 L C 2.551 179.514 176.870 0.154 0.000 1.086 607 L CA 1.547 56.509 54.840 0.204 0.000 0.760 607 L CB -0.346 41.837 42.059 0.207 0.000 0.910 607 L HN 0.308 nan 8.230 nan 0.000 0.437 608 K N 0.657 121.127 120.400 0.118 0.000 2.057 608 K HA -0.213 4.108 4.320 0.002 0.000 0.206 608 K C 1.986 178.603 176.600 0.028 0.000 1.050 608 K CA 1.437 57.766 56.287 0.069 0.000 0.935 608 K CB -0.503 32.045 32.500 0.079 0.000 0.715 608 K HN 0.122 nan 8.250 nan 0.000 0.439 609 F N 0.806 120.722 119.950 -0.058 0.000 2.126 609 F HA -0.200 4.328 4.527 0.002 0.000 0.299 609 F C 1.824 177.498 175.800 -0.209 0.000 1.096 609 F CA 1.785 59.718 58.000 -0.112 0.000 1.255 609 F CB -0.730 38.237 39.000 -0.054 0.000 0.997 609 F HN 0.083 nan 8.300 nan 0.000 0.479 610 A N 0.138 122.764 122.820 -0.324 0.000 1.892 610 A HA -0.314 4.007 4.320 0.002 0.000 0.218 610 A C 2.301 179.333 177.584 -0.919 0.000 1.188 610 A CA 2.072 53.581 52.037 -0.879 0.000 0.631 610 A CB -1.241 17.119 19.000 -1.066 0.000 0.822 610 A HN 0.621 nan 8.150 nan 0.000 0.447 611 E N -0.174 119.832 120.200 -0.323 0.000 2.110 611 E HA -0.167 4.184 4.350 0.002 0.000 0.193 611 E C 1.938 178.395 176.600 -0.238 0.000 0.988 611 E CA 1.148 57.487 56.400 -0.102 0.000 0.804 611 E CB -0.215 29.529 29.700 0.074 0.000 0.745 611 E HN 0.670 nan 8.360 nan 0.000 0.458 612 L N 0.757 121.759 121.223 -0.367 0.000 2.131 612 L HA -0.153 4.188 4.340 0.002 0.000 0.210 612 L C 2.915 179.532 176.870 -0.422 0.000 1.092 612 L CA 1.585 56.177 54.840 -0.414 0.000 0.759 612 L CB -1.035 40.757 42.059 -0.445 0.000 0.903 612 L HN 0.333 nan 8.230 nan 0.000 0.435 613 T N -1.665 112.536 114.554 -0.587 0.000 2.833 613 T HA -0.166 4.185 4.350 0.002 0.000 0.269 613 T C 1.835 176.411 174.700 -0.208 0.000 1.054 613 T CA 1.005 62.834 62.100 -0.452 0.000 1.135 613 T CB -0.450 68.114 68.868 -0.506 0.000 0.869 613 T HN 0.255 nan 8.240 nan 0.000 0.466 614 L N 0.449 121.583 121.223 -0.147 0.000 2.027 614 L HA -0.012 4.329 4.340 0.002 0.000 0.206 614 L C 3.049 179.904 176.870 -0.026 0.000 1.074 614 L CA 1.586 56.411 54.840 -0.024 0.000 0.745 614 L CB -0.488 41.603 42.059 0.052 0.000 0.898 614 L HN 0.237 nan 8.230 nan 0.000 0.433 615 K N 0.251 120.618 120.400 -0.054 0.000 2.152 615 K HA -0.125 4.196 4.320 0.002 0.000 0.206 615 K C 2.001 178.590 176.600 -0.020 0.000 1.048 615 K CA 1.373 57.645 56.287 -0.024 0.000 0.933 615 K CB -0.225 32.254 32.500 -0.035 0.000 0.721 615 K HN 0.298 nan 8.250 nan 0.000 0.447 616 A N 0.452 123.238 122.820 -0.058 0.000 2.169 616 A HA 0.185 4.506 4.320 0.002 0.000 0.212 616 A C 1.388 178.978 177.584 0.010 0.000 1.153 616 A CA 0.779 52.799 52.037 -0.027 0.000 0.756 616 A CB -0.184 18.774 19.000 -0.071 0.000 0.813 616 A HN 0.394 nan 8.150 nan 0.000 0.471 617 G N -0.356 108.446 108.800 0.004 0.000 2.160 617 G HA2 -0.183 3.778 3.960 0.002 0.000 0.244 617 G HA3 -0.183 3.778 3.960 0.002 0.000 0.244 617 G C -0.046 174.884 174.900 0.049 0.000 1.022 617 G CA 0.036 45.156 45.100 0.033 0.000 0.741 617 G HN 0.312 nan 8.290 nan 0.000 0.508 618 I N 1.042 121.614 120.570 0.004 0.000 2.598 618 I HA 0.154 4.325 4.170 0.002 0.000 0.284 618 I C -1.368 174.729 176.117 -0.032 0.000 1.140 618 I CA -2.386 58.898 61.300 -0.027 0.000 1.420 618 I CB -0.134 37.769 38.000 -0.161 0.000 1.387 618 I HN -0.063 nan 8.210 nan 0.000 0.553 619 P HA 0.012 nan 4.420 nan 0.000 0.266 619 P C -0.303 176.959 177.300 -0.064 0.000 1.193 619 P CA -0.070 63.039 63.100 0.016 0.000 0.770 619 P CB 0.388 32.154 31.700 0.111 0.000 0.836 620 K N 1.904 122.270 120.400 -0.056 0.000 2.448 620 K HA 0.235 4.556 4.320 0.002 0.000 0.278 620 K C 1.374 177.893 176.600 -0.134 0.000 1.009 620 K CA 0.854 57.072 56.287 -0.114 0.000 0.995 620 K CB -0.324 32.109 32.500 -0.112 0.000 0.917 620 K HN 0.839 nan 8.250 nan 0.000 0.481 621 G N 1.030 109.711 108.800 -0.199 0.000 2.225 621 G HA2 -0.290 3.671 3.960 0.002 0.000 0.254 621 G HA3 -0.290 3.671 3.960 0.002 0.000 0.254 621 G C 0.920 175.729 174.900 -0.152 0.000 0.988 621 G CA 0.264 45.262 45.100 -0.171 0.000 0.625 621 G HN 0.404 nan 8.290 nan 0.000 0.527 622 V N -0.022 119.768 119.914 -0.206 0.000 2.358 622 V HA 0.061 4.182 4.120 0.002 0.000 0.246 622 V C 1.498 177.452 176.094 -0.233 0.000 1.047 622 V CA 1.977 64.073 62.300 -0.341 0.000 1.035 622 V CB 0.050 31.430 31.823 -0.739 0.000 0.658 622 V HN 0.380 nan 8.190 nan 0.000 0.452 623 V N 1.696 121.535 119.914 -0.124 0.000 2.487 623 V HA 0.473 4.594 4.120 0.002 0.000 0.298 623 V C -0.680 175.480 176.094 0.111 0.000 1.028 623 V CA -0.726 61.592 62.300 0.031 0.000 0.860 623 V CB 1.666 33.546 31.823 0.095 0.000 0.991 623 V HN 0.458 nan 8.190 nan 0.000 0.427 624 N N 5.481 124.239 118.700 0.095 0.000 2.249 624 N HA 0.652 5.393 4.740 0.002 0.000 0.296 624 N C -1.371 174.226 175.510 0.145 0.000 1.051 624 N CA -0.468 52.629 53.050 0.077 0.000 0.815 624 N CB 3.107 41.563 38.487 -0.051 0.000 1.487 624 N HN 0.466 nan 8.380 nan 0.000 0.475 625 I N 2.186 122.876 120.570 0.199 0.000 2.466 625 I HA 0.373 4.544 4.170 0.002 0.000 0.289 625 I C -0.663 175.544 176.117 0.151 0.000 1.026 625 I CA -0.615 60.793 61.300 0.180 0.000 1.078 625 I CB 2.012 40.139 38.000 0.212 0.000 1.249 625 I HN 0.263 nan 8.210 nan 0.000 0.429 626 L N 7.694 128.992 121.223 0.125 0.000 2.433 626 L HA 0.404 4.745 4.340 0.002 0.000 0.256 626 L C -2.455 174.494 176.870 0.131 0.000 1.063 626 L CA -1.724 53.186 54.840 0.116 0.000 0.922 626 L CB 1.059 43.167 42.059 0.082 0.000 1.238 626 L HN 0.245 nan 8.230 nan 0.000 0.466 627 P HA 0.312 nan 4.420 nan 0.000 0.266 627 P C 0.305 177.705 177.300 0.168 0.000 1.195 627 P CA 0.272 63.502 63.100 0.217 0.000 0.768 627 P CB 1.172 33.070 31.700 0.330 0.000 0.838 628 G N 0.637 109.462 108.800 0.042 0.000 2.359 628 G HA2 0.323 4.284 3.960 0.002 0.000 0.293 628 G HA3 0.323 4.284 3.960 0.002 0.000 0.293 628 G C -0.980 173.856 174.900 -0.107 0.000 1.300 628 G CA -0.295 44.757 45.100 -0.080 0.000 0.888 628 G HN 0.620 nan 8.290 nan 0.000 0.541 629 S N -0.470 115.168 115.700 -0.104 0.000 2.586 629 S HA 0.575 5.046 4.470 0.002 0.000 0.274 629 S C 1.677 176.266 174.600 -0.018 0.000 1.281 629 S CA 0.778 58.929 58.200 -0.081 0.000 1.035 629 S CB 1.420 64.569 63.200 -0.086 0.000 0.962 629 S HN 2.124 nan 8.310 nan 0.000 0.512 630 G N 1.458 110.259 108.800 0.002 0.000 2.418 630 G HA2 -0.193 3.768 3.960 0.002 0.000 0.217 630 G HA3 -0.193 3.768 3.960 0.002 0.000 0.217 630 G C 1.566 176.476 174.900 0.016 0.000 1.158 630 G CA 0.860 45.981 45.100 0.035 0.000 0.771 630 G HN 1.085 nan 8.290 nan 0.000 0.545 631 S N -0.382 115.310 115.700 -0.012 0.000 2.474 631 S HA 0.138 4.609 4.470 0.002 0.000 0.235 631 S C 2.052 176.651 174.600 -0.001 0.000 0.997 631 S CA 0.982 59.168 58.200 -0.024 0.000 0.949 631 S CB 0.015 63.185 63.200 -0.049 0.000 0.766 631 S HN 0.354 nan 8.310 nan 0.000 0.517 632 L N 0.194 121.418 121.223 0.002 0.000 2.379 632 L HA 0.245 4.586 4.340 0.002 0.000 0.190 632 L C 2.272 179.159 176.870 0.029 0.000 1.111 632 L CA 0.494 55.342 54.840 0.012 0.000 0.820 632 L CB -0.187 41.874 42.059 0.003 0.000 1.046 632 L HN 0.163 nan 8.230 nan 0.000 0.485 633 V N 0.295 120.226 119.914 0.029 0.000 2.323 633 V HA -0.100 4.021 4.120 0.002 0.000 0.244 633 V C 2.606 178.734 176.094 0.056 0.000 1.041 633 V CA 1.795 64.122 62.300 0.044 0.000 1.025 633 V CB -1.186 30.663 31.823 0.043 0.000 0.656 633 V HN 0.639 nan 8.190 nan 0.000 0.451 634 G N -0.837 107.998 108.800 0.059 0.000 2.402 634 G HA2 -0.326 3.635 3.960 0.002 0.000 0.216 634 G HA3 -0.326 3.635 3.960 0.002 0.000 0.216 634 G C 1.523 176.464 174.900 0.068 0.000 1.162 634 G CA 1.058 46.203 45.100 0.075 0.000 0.777 634 G HN 0.480 nan 8.290 nan 0.000 0.539 635 Q N 0.425 120.263 119.800 0.064 0.000 2.050 635 Q HA -0.098 4.243 4.340 0.002 0.000 0.202 635 Q C 2.539 178.576 176.000 0.063 0.000 0.980 635 Q CA 1.778 57.625 55.803 0.074 0.000 0.840 635 Q CB -0.312 28.473 28.738 0.077 0.000 0.898 635 Q HN 0.356 nan 8.270 nan 0.000 0.424 636 R N -0.211 120.327 120.500 0.064 0.000 2.096 636 R HA -0.023 4.318 4.340 0.002 0.000 0.235 636 R C 2.097 178.464 176.300 0.111 0.000 1.127 636 R CA 1.404 57.551 56.100 0.078 0.000 0.968 636 R CB -0.718 29.631 30.300 0.081 0.000 0.861 636 R HN 0.442 nan 8.270 nan 0.000 0.440 637 L N 0.277 121.555 121.223 0.092 0.000 2.012 637 L HA -0.223 4.118 4.340 0.002 0.000 0.210 637 L C 2.441 179.359 176.870 0.080 0.000 1.073 637 L CA 1.962 56.852 54.840 0.083 0.000 0.748 637 L CB -0.700 41.396 42.059 0.062 0.000 0.891 637 L HN 0.409 nan 8.230 nan 0.000 0.431 638 S N -1.232 114.502 115.700 0.056 0.000 2.419 638 S HA -0.184 4.287 4.470 0.002 0.000 0.233 638 S C 1.434 176.048 174.600 0.024 0.000 1.016 638 S CA 1.432 59.648 58.200 0.026 0.000 0.974 638 S CB -0.341 62.854 63.200 -0.008 0.000 0.786 638 S HN 0.402 nan 8.310 nan 0.000 0.492 639 D N 0.116 120.539 120.400 0.040 0.000 2.305 639 D HA 0.067 4.708 4.640 0.002 0.000 0.206 639 D C 0.523 176.844 176.300 0.036 0.000 0.974 639 D CA 0.368 54.379 54.000 0.019 0.000 0.871 639 D CB -0.479 40.325 40.800 0.006 0.000 0.947 639 D HN 0.489 nan 8.370 nan 0.000 0.516 640 H N 2.423 121.491 119.070 -0.004 0.000 2.964 640 H HA 0.005 4.562 4.556 0.002 0.000 0.328 640 H C -1.451 173.874 175.328 -0.005 0.000 1.030 640 H CA -0.931 55.116 56.048 -0.002 0.000 1.445 640 H CB 1.648 31.412 29.762 0.002 0.000 1.449 640 H HN -0.071 nan 8.280 nan 0.000 0.581 641 P HA -0.081 nan 4.420 nan 0.000 0.226 641 P C 0.398 177.799 177.300 0.168 0.000 1.153 641 P CA 0.854 63.990 63.100 0.060 0.000 0.777 641 P CB 0.606 32.284 31.700 -0.037 0.000 0.794 642 D N -0.711 119.934 120.400 0.408 0.000 2.360 642 D HA 0.059 4.700 4.640 0.002 0.000 0.210 642 D C 0.496 176.827 176.300 0.051 0.000 1.047 642 D CA 0.205 54.322 54.000 0.195 0.000 0.854 642 D CB 0.504 41.411 40.800 0.180 0.000 0.936 642 D HN 0.039 nan 8.370 nan 0.000 0.514 643 V N 1.995 121.948 119.914 0.065 0.000 2.498 643 V HA 0.159 4.280 4.120 0.002 0.000 0.279 643 V C 1.300 177.396 176.094 0.004 0.000 1.048 643 V CA -0.133 62.161 62.300 -0.010 0.000 0.967 643 V CB 1.991 33.812 31.823 -0.004 0.000 0.988 643 V HN -0.057 nan 8.190 nan 0.000 0.473 644 R N 2.601 123.084 120.500 -0.028 0.000 2.404 644 R HA 0.326 4.667 4.340 0.002 0.000 0.237 644 R C 0.323 176.608 176.300 -0.025 0.000 0.907 644 R CA 0.007 56.090 56.100 -0.028 0.000 1.063 644 R CB 0.462 30.729 30.300 -0.055 0.000 1.134 644 R HN 0.524 nan 8.270 nan 0.000 0.529 645 K N 0.991 121.382 120.400 -0.015 0.000 2.557 645 K HA 0.291 4.612 4.320 0.002 0.000 0.257 645 K C -1.546 175.065 176.600 0.019 0.000 0.933 645 K CA -0.471 55.808 56.287 -0.014 0.000 0.820 645 K CB 1.890 34.367 32.500 -0.038 0.000 1.330 645 K HN -0.162 nan 8.250 nan 0.000 0.432 646 I N 2.384 122.968 120.570 0.022 0.000 2.406 646 I HA 0.358 4.529 4.170 0.002 0.000 0.290 646 I C 0.528 176.688 176.117 0.072 0.000 0.999 646 I CA -0.520 60.818 61.300 0.063 0.000 1.124 646 I CB 1.460 39.496 38.000 0.059 0.000 1.289 646 I HN 0.716 nan 8.210 nan 0.000 0.441 647 G N 6.056 114.931 108.800 0.125 0.000 2.370 647 G HA2 0.528 4.489 3.960 0.002 0.000 0.317 647 G HA3 0.528 4.489 3.960 0.002 0.000 0.317 647 G C -1.449 173.568 174.900 0.194 0.000 1.162 647 G CA -0.252 44.930 45.100 0.137 0.000 0.922 647 G HN 0.378 nan 8.290 nan 0.000 0.454 648 F N 2.371 122.325 119.950 0.007 0.000 2.529 648 F HA 0.710 5.238 4.527 0.002 0.000 0.320 648 F C -0.323 175.467 175.800 -0.016 0.000 1.118 648 F CA -0.568 57.429 58.000 -0.005 0.000 0.915 648 F CB 2.519 41.505 39.000 -0.024 0.000 1.161 648 F HN 0.349 nan 8.300 nan 0.000 0.445 649 T N 4.519 118.503 114.554 -0.950 0.000 2.848 649 T HA 0.816 5.167 4.350 0.002 0.000 0.285 649 T C -0.178 173.732 174.700 -1.317 0.000 0.995 649 T CA -0.240 61.353 62.100 -0.844 0.000 0.970 649 T CB 1.319 69.981 68.868 -0.344 0.000 0.976 649 T HN 1.111 nan 8.240 nan 0.000 0.441 650 G N 1.783 110.016 108.800 -0.945 0.000 2.399 650 G HA2 0.449 4.410 3.960 0.002 0.000 0.256 650 G HA3 0.449 4.410 3.960 0.002 0.000 0.256 650 G C -0.660 174.160 174.900 -0.132 0.000 1.236 650 G CA -0.237 44.542 45.100 -0.534 0.000 0.914 650 G HN 0.946 nan 8.290 nan 0.000 0.482 651 S N -0.650 115.094 115.700 0.075 0.000 2.617 651 S HA 0.500 4.971 4.470 0.002 0.000 0.269 651 S C 1.289 176.001 174.600 0.187 0.000 1.292 651 S CA 0.921 59.164 58.200 0.072 0.000 1.010 651 S CB 1.413 64.645 63.200 0.055 0.000 0.944 651 S HN 0.780 nan 8.310 nan 0.000 0.536 652 T N 1.514 116.163 114.554 0.159 0.000 2.746 652 T HA -0.079 4.272 4.350 0.002 0.000 0.267 652 T C 1.597 176.352 174.700 0.091 0.000 1.039 652 T CA 1.488 63.678 62.100 0.151 0.000 1.142 652 T CB -0.365 68.622 68.868 0.199 0.000 0.866 652 T HN 0.636 nan 8.240 nan 0.000 0.444 653 E N 0.733 120.985 120.200 0.087 0.000 2.072 653 E HA -0.032 4.319 4.350 0.002 0.000 0.191 653 E C 2.497 179.113 176.600 0.027 0.000 0.985 653 E CA 0.585 57.016 56.400 0.052 0.000 0.801 653 E CB -0.604 29.128 29.700 0.053 0.000 0.750 653 E HN 0.325 nan 8.360 nan 0.000 0.452 654 V N 0.919 120.851 119.914 0.030 0.000 2.358 654 V HA -0.162 3.959 4.120 0.002 0.000 0.246 654 V C 2.392 178.309 176.094 -0.294 0.000 1.047 654 V CA 1.860 64.126 62.300 -0.057 0.000 1.035 654 V CB -1.108 30.747 31.823 0.052 0.000 0.658 654 V HN 0.312 nan 8.190 nan 0.000 0.452 655 G N 0.061 108.700 108.800 -0.268 0.000 2.476 655 G HA2 -0.277 3.684 3.960 0.002 0.000 0.218 655 G HA3 -0.277 3.684 3.960 0.002 0.000 0.218 655 G C 1.641 176.412 174.900 -0.215 0.000 1.164 655 G CA 1.029 45.905 45.100 -0.373 0.000 0.768 655 G HN 0.482 nan 8.290 nan 0.000 0.560 656 K N -0.540 119.810 120.400 -0.084 0.000 2.032 656 K HA -0.178 4.143 4.320 0.002 0.000 0.209 656 K C 2.252 178.822 176.600 -0.050 0.000 1.048 656 K CA 1.574 57.838 56.287 -0.039 0.000 0.927 656 K CB -0.340 32.161 32.500 0.002 0.000 0.712 656 K HN 0.495 nan 8.250 nan 0.000 0.441 657 H N 0.721 119.714 119.070 -0.129 0.000 2.357 657 H HA 0.000 4.557 4.556 0.002 0.000 0.301 657 H C 1.894 177.134 175.328 -0.148 0.000 1.082 657 H CA 1.525 57.503 56.048 -0.117 0.000 1.342 657 H CB 0.001 29.700 29.762 -0.105 0.000 1.389 657 H HN 0.084 nan 8.280 nan 0.000 0.511 658 I N -0.211 120.245 120.570 -0.191 0.000 2.226 658 I HA -0.298 3.873 4.170 0.002 0.000 0.245 658 I C 2.643 178.650 176.117 -0.183 0.000 1.100 658 I CA 1.581 62.737 61.300 -0.241 0.000 1.374 658 I CB -0.232 37.506 38.000 -0.436 0.000 1.057 658 I HN 0.425 nan 8.210 nan 0.000 0.413 659 M N 0.765 120.276 119.600 -0.149 0.000 2.117 659 M HA -0.270 4.211 4.480 0.002 0.000 0.262 659 M C 2.401 178.654 176.300 -0.079 0.000 1.065 659 M CA 1.835 57.099 55.300 -0.060 0.000 1.114 659 M CB -0.183 32.424 32.600 0.012 0.000 1.361 659 M HN 0.051 nan 8.290 nan 0.000 0.408 660 K N -0.367 119.957 120.400 -0.126 0.000 2.032 660 K HA -0.161 4.160 4.320 0.002 0.000 0.209 660 K C 1.688 178.184 176.600 -0.173 0.000 1.048 660 K CA 2.122 58.321 56.287 -0.147 0.000 0.927 660 K CB -0.136 32.252 32.500 -0.186 0.000 0.712 660 K HN 0.341 nan 8.250 nan 0.000 0.441 661 S N 0.478 116.030 115.700 -0.246 0.000 2.382 661 S HA -0.144 4.327 4.470 0.002 0.000 0.228 661 S C 2.163 176.702 174.600 -0.101 0.000 1.027 661 S CA 1.216 59.299 58.200 -0.195 0.000 0.991 661 S CB -0.407 62.663 63.200 -0.216 0.000 0.823 661 S HN 0.445 nan 8.310 nan 0.000 0.469 662 C N 1.818 121.069 119.300 -0.082 0.000 2.429 662 C HA -0.007 4.454 4.460 0.002 0.000 0.277 662 C C 3.076 178.042 174.990 -0.039 0.000 1.262 662 C CA 0.505 59.497 59.018 -0.043 0.000 1.733 662 C CB -1.549 26.175 27.740 -0.026 0.000 2.010 662 C HN 0.682 nan 8.230 nan 0.000 0.483 663 A N 0.404 123.195 122.820 -0.048 0.000 1.877 663 A HA -0.104 4.217 4.320 0.002 0.000 0.216 663 A C 2.086 179.644 177.584 -0.044 0.000 1.186 663 A CA 1.487 53.498 52.037 -0.043 0.000 0.620 663 A CB -0.665 18.308 19.000 -0.046 0.000 0.822 663 A HN 0.615 nan 8.150 nan 0.000 0.443 664 L N 0.392 121.582 121.223 -0.055 0.000 2.376 664 L HA -0.111 4.230 4.340 0.002 0.000 0.219 664 L C 2.689 179.535 176.870 -0.040 0.000 1.133 664 L CA 1.095 55.905 54.840 -0.050 0.000 0.816 664 L CB -0.437 41.585 42.059 -0.062 0.000 0.933 664 L HN 0.646 nan 8.230 nan 0.000 0.449 665 S N 0.878 116.556 115.700 -0.037 0.000 2.356 665 S HA -0.010 4.461 4.470 0.002 0.000 0.179 665 S C 1.104 175.692 174.600 -0.021 0.000 0.940 665 S CA 0.532 58.716 58.200 -0.028 0.000 0.955 665 S CB -0.300 62.888 63.200 -0.021 0.000 0.861 665 S HN 0.475 nan 8.310 nan 0.000 0.527 666 N N 0.981 119.672 118.700 -0.014 0.000 2.451 666 N HA 0.139 4.880 4.740 0.002 0.000 0.271 666 N C 0.280 175.783 175.510 -0.012 0.000 1.410 666 N CA 0.170 53.214 53.050 -0.010 0.000 0.884 666 N CB -0.154 38.334 38.487 0.002 0.000 1.332 666 N HN 0.982 nan 8.380 nan 0.000 0.498 667 V N -1.612 118.291 119.914 -0.018 0.000 5.043 667 V HA -0.374 3.747 4.120 0.002 0.000 0.267 667 V C 0.364 176.447 176.094 -0.018 0.000 0.597 667 V CA 1.180 63.467 62.300 -0.022 0.000 0.703 667 V CB -2.789 29.018 31.823 -0.026 0.000 0.558 667 V HN 0.694 nan 8.190 nan 0.000 1.038 668 K N -0.103 120.290 120.400 -0.013 0.000 2.469 668 K HA 0.318 4.639 4.320 0.002 0.000 0.274 668 K C 0.287 176.879 176.600 -0.014 0.000 0.983 668 K CA -0.347 55.934 56.287 -0.011 0.000 0.974 668 K CB 0.572 33.072 32.500 -0.001 0.000 0.913 668 K HN 0.593 nan 8.250 nan 0.000 0.493 669 K N 0.961 121.347 120.400 -0.022 0.000 2.380 669 K HA 0.116 4.437 4.320 0.002 0.000 0.267 669 K C -0.506 176.092 176.600 -0.004 0.000 0.990 669 K CA -0.269 56.003 56.287 -0.026 0.000 0.946 669 K CB 1.022 33.489 32.500 -0.055 0.000 0.937 669 K HN 0.408 nan 8.250 nan 0.000 0.491 670 V N 1.474 121.412 119.914 0.040 0.000 2.888 670 V HA 0.454 4.575 4.120 0.002 0.000 0.309 670 V C -1.382 174.822 176.094 0.184 0.000 1.114 670 V CA -0.391 61.964 62.300 0.092 0.000 0.940 670 V CB 2.237 34.127 31.823 0.112 0.000 1.021 670 V HN 0.965 nan 8.190 nan 0.000 0.426 671 S N 6.535 122.298 115.700 0.105 0.000 2.542 671 S HA 0.873 5.344 4.470 0.002 0.000 0.293 671 S C -1.289 173.294 174.600 -0.027 0.000 1.089 671 S CA -0.815 57.441 58.200 0.093 0.000 0.961 671 S CB 1.837 65.052 63.200 0.025 0.000 1.062 671 S HN 0.733 nan 8.310 nan 0.000 0.483 672 L N 1.803 122.872 121.223 -0.256 0.000 2.439 672 L HA 0.543 4.884 4.340 0.002 0.000 0.270 672 L C -0.722 176.034 176.870 -0.190 0.000 0.972 672 L CA -0.502 54.210 54.840 -0.213 0.000 0.836 672 L CB 1.989 43.758 42.059 -0.483 0.000 1.255 672 L HN 0.684 nan 8.230 nan 0.000 0.404 673 E N 5.415 125.567 120.200 -0.080 0.000 2.101 673 E HA 0.497 4.848 4.350 0.002 0.000 0.260 673 E C -0.603 175.947 176.600 -0.084 0.000 0.897 673 E CA -0.242 56.099 56.400 -0.098 0.000 0.744 673 E CB 2.243 31.923 29.700 -0.032 0.000 1.140 673 E HN 0.496 nan 8.360 nan 0.000 0.419 674 L N 0.246 121.441 121.223 -0.047 0.000 2.793 674 L HA 0.590 4.931 4.340 0.002 0.000 0.242 674 L C 1.282 178.137 176.870 -0.024 0.000 1.315 674 L CA -1.118 53.730 54.840 0.013 0.000 1.263 674 L CB 0.073 42.185 42.059 0.089 0.000 2.076 674 L HN 0.411 nan 8.230 nan 0.000 0.575 675 G N -1.398 107.403 108.800 0.002 0.000 2.653 675 G HA2 0.483 4.444 3.960 0.002 0.000 0.265 675 G HA3 0.483 4.444 3.960 0.002 0.000 0.265 675 G C -0.515 174.159 174.900 -0.377 0.000 1.237 675 G CA 0.212 45.172 45.100 -0.233 0.000 0.946 675 G HN 0.770 nan 8.290 nan 0.000 0.522 676 G N -1.469 106.925 108.800 -0.677 0.000 2.696 676 G HA2 0.502 4.463 3.960 0.002 0.000 0.295 676 G HA3 0.502 4.463 3.960 0.002 0.000 0.295 676 G C -1.303 173.218 174.900 -0.632 0.000 1.398 676 G CA -0.654 44.125 45.100 -0.535 0.000 0.920 676 G HN 0.563 nan 8.290 nan 0.000 0.492 677 K N 0.807 121.041 120.400 -0.276 0.000 2.920 677 K HA 0.465 4.786 4.320 0.002 0.000 0.175 677 K C -0.311 176.333 176.600 0.073 0.000 1.099 677 K CA -0.366 55.888 56.287 -0.056 0.000 0.939 677 K CB 0.375 32.944 32.500 0.116 0.000 1.148 677 K HN 0.330 nan 8.250 nan 0.000 0.613 678 S N 4.424 120.165 115.700 0.068 0.000 2.474 678 S HA 0.357 4.828 4.470 0.002 0.000 0.276 678 S C -2.415 172.268 174.600 0.138 0.000 1.227 678 S CA -0.981 57.297 58.200 0.129 0.000 1.050 678 S CB 0.708 64.025 63.200 0.195 0.000 0.939 678 S HN 0.437 nan 8.310 nan 0.000 0.490 679 P HA 0.375 nan 4.420 nan 0.000 0.288 679 P C -1.143 176.247 177.300 0.149 0.000 1.267 679 P CA -0.770 62.453 63.100 0.204 0.000 0.815 679 P CB 0.965 32.832 31.700 0.278 0.000 0.989 680 L N 4.495 125.761 121.223 0.072 0.000 2.343 680 L HA 0.498 4.839 4.340 0.002 0.000 0.278 680 L C -0.949 175.866 176.870 -0.092 0.000 0.996 680 L CA -0.677 54.119 54.840 -0.074 0.000 0.831 680 L CB 0.757 42.646 42.059 -0.282 0.000 1.232 680 L HN 0.220 nan 8.230 nan 0.000 0.413 681 I N 6.456 126.941 120.570 -0.141 0.000 2.321 681 I HA 0.381 4.552 4.170 0.002 0.000 0.291 681 I C -0.430 175.530 176.117 -0.261 0.000 0.998 681 I CA -0.267 60.903 61.300 -0.217 0.000 1.227 681 I CB 1.157 38.930 38.000 -0.378 0.000 1.368 681 I HN 0.505 nan 8.210 nan 0.000 0.466 682 I N 6.670 127.124 120.570 -0.192 0.000 2.354 682 I HA 0.327 4.498 4.170 0.002 0.000 0.286 682 I C -0.493 175.629 176.117 0.009 0.000 1.007 682 I CA -0.385 60.874 61.300 -0.069 0.000 1.167 682 I CB 0.732 38.620 38.000 -0.188 0.000 1.320 682 I HN 0.337 nan 8.210 nan 0.000 0.458 683 F N 3.296 123.398 119.950 0.255 0.000 2.371 683 F HA 0.361 4.889 4.527 0.002 0.000 0.329 683 F C 1.549 177.429 175.800 0.133 0.000 1.107 683 F CA -0.158 57.990 58.000 0.247 0.000 1.137 683 F CB 1.326 40.470 39.000 0.239 0.000 1.214 683 F HN 0.517 nan 8.300 nan 0.000 0.536 684 A N 0.799 123.785 122.820 0.277 0.000 2.070 684 A HA -0.179 4.142 4.320 0.002 0.000 0.220 684 A C 1.472 179.154 177.584 0.164 0.000 1.159 684 A CA 1.695 53.825 52.037 0.156 0.000 0.656 684 A CB -0.937 18.118 19.000 0.093 0.000 0.800 684 A HN 0.775 nan 8.150 nan 0.000 0.453 685 D N -0.467 120.052 120.400 0.198 0.000 2.325 685 D HA 0.068 4.709 4.640 0.002 0.000 0.234 685 D C 0.811 177.204 176.300 0.155 0.000 1.122 685 D CA 0.198 54.283 54.000 0.142 0.000 0.850 685 D CB -1.706 39.152 40.800 0.098 0.000 0.921 685 D HN 0.520 nan 8.370 nan 0.000 0.513 686 C N -0.682 118.740 119.300 0.203 0.000 2.563 686 C HA 0.422 4.883 4.460 0.002 0.000 0.358 686 C C 0.694 175.761 174.990 0.130 0.000 1.336 686 C CA -1.229 57.906 59.018 0.195 0.000 2.454 686 C CB 0.782 28.689 27.740 0.279 0.000 2.448 686 C HN 0.241 nan 8.230 nan 0.000 0.670 687 D N 0.945 121.399 120.400 0.089 0.000 2.342 687 D HA 0.076 4.717 4.640 0.002 0.000 0.260 687 D C 0.717 177.063 176.300 0.076 0.000 1.278 687 D CA -0.150 53.885 54.000 0.058 0.000 0.910 687 D CB 0.473 41.283 40.800 0.017 0.000 1.079 687 D HN 0.647 nan 8.370 nan 0.000 0.496 688 L N 5.575 126.858 121.223 0.099 0.000 2.017 688 L HA -0.152 4.189 4.340 0.002 0.000 0.208 688 L C 1.656 178.599 176.870 0.122 0.000 1.073 688 L CA 1.609 56.535 54.840 0.144 0.000 0.745 688 L CB -0.600 41.541 42.059 0.137 0.000 0.894 688 L HN 0.382 nan 8.230 nan 0.000 0.432 689 N N -0.284 118.455 118.700 0.065 0.000 2.166 689 N HA -0.195 4.546 4.740 0.002 0.000 0.186 689 N C 1.853 177.376 175.510 0.022 0.000 1.019 689 N CA 0.970 54.042 53.050 0.036 0.000 0.856 689 N CB -0.269 38.230 38.487 0.019 0.000 0.993 689 N HN 0.357 nan 8.380 nan 0.000 0.426 690 K N 1.199 121.599 120.400 -0.000 0.000 2.057 690 K HA 0.033 4.354 4.320 0.002 0.000 0.206 690 K C 1.775 178.314 176.600 -0.102 0.000 1.050 690 K CA 0.924 57.176 56.287 -0.058 0.000 0.935 690 K CB -0.087 32.358 32.500 -0.092 0.000 0.715 690 K HN 0.073 nan 8.250 nan 0.000 0.439 691 A N 0.814 123.613 122.820 -0.036 0.000 1.933 691 A HA -0.118 4.203 4.320 0.002 0.000 0.218 691 A C 2.338 180.156 177.584 0.391 0.000 1.175 691 A CA 1.608 53.719 52.037 0.122 0.000 0.628 691 A CB -0.590 18.637 19.000 0.379 0.000 0.814 691 A HN 0.142 nan 8.150 nan 0.000 0.444 692 V N -0.030 120.038 119.914 0.257 0.000 2.295 692 V HA -0.265 3.856 4.120 0.002 0.000 0.246 692 V C 2.785 178.919 176.094 0.067 0.000 1.049 692 V CA 2.062 64.405 62.300 0.072 0.000 1.024 692 V CB -0.747 31.020 31.823 -0.093 0.000 0.648 692 V HN 0.549 nan 8.190 nan 0.000 0.447 693 Q N -1.003 118.827 119.800 0.050 0.000 2.030 693 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 693 Q C 2.238 178.285 176.000 0.079 0.000 0.986 693 Q CA 1.504 57.337 55.803 0.049 0.000 0.843 693 Q CB -0.459 28.291 28.738 0.020 0.000 0.904 693 Q HN 0.435 nan 8.270 nan 0.000 0.420 694 M N -0.494 119.139 119.600 0.056 0.000 2.254 694 M HA -0.006 4.475 4.480 0.002 0.000 0.265 694 M C 2.134 178.590 176.300 0.260 0.000 1.066 694 M CA 1.247 56.607 55.300 0.100 0.000 1.123 694 M CB -1.452 31.093 32.600 -0.091 0.000 1.388 694 M HN 0.261 nan 8.290 nan 0.000 0.425 695 G N -0.309 108.717 108.800 0.377 0.000 2.418 695 G HA2 -0.202 3.759 3.960 0.002 0.000 0.217 695 G HA3 -0.202 3.759 3.960 0.002 0.000 0.217 695 G C 1.669 176.606 174.900 0.062 0.000 1.158 695 G CA 0.554 45.854 45.100 0.334 0.000 0.771 695 G HN 0.354 nan 8.290 nan 0.000 0.545 696 M N 0.698 120.338 119.600 0.067 0.000 2.086 696 M HA -0.071 4.410 4.480 0.002 0.000 0.261 696 M C 2.882 179.189 176.300 0.012 0.000 1.067 696 M CA 1.537 56.840 55.300 0.003 0.000 1.116 696 M CB -0.252 32.473 32.600 0.208 0.000 1.348 696 M HN 0.360 nan 8.290 nan 0.000 0.407 697 S N 0.370 116.136 115.700 0.111 0.000 2.370 697 S HA -0.180 4.291 4.470 0.002 0.000 0.226 697 S C 1.986 176.626 174.600 0.066 0.000 1.033 697 S CA 2.068 60.365 58.200 0.162 0.000 1.011 697 S CB -0.422 62.872 63.200 0.155 0.000 0.852 697 S HN 0.635 nan 8.310 nan 0.000 0.457 698 S N 0.146 115.789 115.700 -0.095 0.000 2.419 698 S HA -0.064 4.407 4.470 0.002 0.000 0.235 698 S C 1.678 176.106 174.600 -0.286 0.000 1.019 698 S CA 1.463 59.433 58.200 -0.384 0.000 0.982 698 S CB -0.583 62.028 63.200 -0.983 0.000 0.789 698 S HN 0.410 nan 8.310 nan 0.000 0.490 699 V N -0.416 119.310 119.914 -0.312 0.000 2.627 699 V HA 0.237 4.358 4.120 0.002 0.000 0.239 699 V C 1.877 177.878 176.094 -0.155 0.000 1.077 699 V CA 0.813 62.895 62.300 -0.363 0.000 1.103 699 V CB -0.693 30.680 31.823 -0.751 0.000 0.802 699 V HN 0.446 nan 8.190 nan 0.000 0.482 700 F N -0.577 119.435 119.950 0.104 0.000 2.615 700 F HA 0.264 4.792 4.527 0.002 0.000 0.297 700 F C 0.984 176.885 175.800 0.169 0.000 1.124 700 F CA -1.171 56.904 58.000 0.124 0.000 1.451 700 F CB -0.783 38.266 39.000 0.082 0.000 1.103 700 F HN 0.040 nan 8.300 nan 0.000 0.569 701 F N 2.308 122.370 119.950 0.186 0.000 2.629 701 F HA -0.004 4.524 4.527 0.002 0.000 0.377 701 F C 1.257 177.127 175.800 0.116 0.000 1.101 701 F CA -0.080 58.011 58.000 0.152 0.000 1.301 701 F CB 0.003 39.075 39.000 0.120 0.000 1.062 701 F HN 0.156 nan 8.300 nan 0.000 0.583 702 N N 4.207 122.636 118.700 -0.451 0.000 2.714 702 N HA -0.309 4.432 4.740 0.002 0.000 0.252 702 N C 0.218 175.643 175.510 -0.141 0.000 1.014 702 N CA 1.255 54.126 53.050 -0.298 0.000 0.735 702 N CB -0.535 37.808 38.487 -0.239 0.000 0.924 702 N HN 0.745 nan 8.380 nan 0.000 0.540 703 K N -2.288 118.094 120.400 -0.029 0.000 2.975 703 K HA -0.254 4.067 4.320 0.002 0.000 0.257 703 K C 0.938 177.595 176.600 0.095 0.000 1.005 703 K CA 1.873 58.201 56.287 0.068 0.000 0.738 703 K CB -2.409 29.987 32.500 -0.174 0.000 1.236 703 K HN 1.422 nan 8.250 nan 0.000 0.483 704 G N -0.247 108.605 108.800 0.087 0.000 2.189 704 G HA2 -0.358 3.603 3.960 0.002 0.000 0.267 704 G HA3 -0.358 3.603 3.960 0.002 0.000 0.267 704 G C -0.070 174.645 174.900 -0.309 0.000 0.975 704 G CA 0.784 45.880 45.100 -0.006 0.000 0.644 704 G HN 0.644 nan 8.290 nan 0.000 0.537 705 E N 0.800 120.732 120.200 -0.446 0.000 1.892 705 E HA 0.337 4.688 4.350 0.002 0.000 0.271 705 E C 0.076 176.070 176.600 -1.011 0.000 1.146 705 E CA -0.176 55.596 56.400 -1.047 0.000 1.096 705 E CB 0.006 29.365 29.700 -0.569 0.000 1.155 705 E HN 0.477 nan 8.360 nan 0.000 0.458 706 N N 2.006 120.176 118.700 -0.882 0.000 2.655 706 N HA 0.035 4.776 4.740 0.002 0.000 0.277 706 N C 0.445 176.028 175.510 0.123 0.000 1.177 706 N CA -0.534 52.441 53.050 -0.125 0.000 0.882 706 N CB 0.678 39.226 38.487 0.101 0.000 1.481 706 N HN 0.318 nan 8.380 nan 0.000 0.547 707 C N 2.284 121.784 119.300 0.334 0.000 2.419 707 C HA -0.045 4.416 4.460 0.002 0.000 0.281 707 C C 2.101 177.267 174.990 0.293 0.000 1.336 707 C CA 0.003 59.248 59.018 0.379 0.000 1.770 707 C CB -1.730 26.192 27.740 0.303 0.000 1.929 707 C HN 0.807 nan 8.230 nan 0.000 0.509 708 I N 0.048 120.801 120.570 0.305 0.000 3.812 708 I HA 0.428 4.599 4.170 0.002 0.000 0.320 708 I C 1.189 177.538 176.117 0.387 0.000 1.276 708 I CA -0.256 61.249 61.300 0.342 0.000 1.164 708 I CB -0.649 37.586 38.000 0.391 0.000 1.009 708 I HN 0.090 nan 8.210 nan 0.000 0.431 709 A N 2.074 125.057 122.820 0.272 0.000 2.561 709 A HA 0.467 4.788 4.320 0.002 0.000 0.234 709 A C 0.889 178.548 177.584 0.126 0.000 1.055 709 A CA 0.352 52.500 52.037 0.185 0.000 0.756 709 A CB -0.083 18.958 19.000 0.067 0.000 0.986 709 A HN 0.643 nan 8.150 nan 0.000 0.505 710 A N 2.197 124.958 122.820 -0.098 0.000 2.484 710 A HA 0.463 4.784 4.320 0.002 0.000 0.268 710 A C 1.310 178.837 177.584 -0.095 0.000 1.114 710 A CA 0.263 52.211 52.037 -0.149 0.000 0.780 710 A CB -0.287 18.442 19.000 -0.450 0.000 1.061 710 A HN 1.629 nan 8.150 nan 0.000 0.505 711 G N 2.343 111.125 108.800 -0.030 0.000 2.986 711 G HA2 0.275 4.236 3.960 0.002 0.000 0.213 711 G HA3 0.275 4.236 3.960 0.002 0.000 0.213 711 G C 0.637 175.505 174.900 -0.052 0.000 1.156 711 G CA -0.162 44.923 45.100 -0.026 0.000 0.763 711 G HN 0.685 nan 8.290 nan 0.000 0.547 712 R N -0.616 119.825 120.500 -0.097 0.000 2.584 712 R HA 0.470 4.811 4.340 0.002 0.000 0.276 712 R C -1.974 174.159 176.300 -0.278 0.000 1.046 712 R CA -0.765 55.190 56.100 -0.243 0.000 0.906 712 R CB 2.004 32.082 30.300 -0.370 0.000 1.215 712 R HN -0.026 nan 8.270 nan 0.000 0.449 713 L N 3.443 124.471 121.223 -0.325 0.000 2.305 713 L HA 0.479 4.820 4.340 0.002 0.000 0.284 713 L C -0.981 175.681 176.870 -0.347 0.000 1.013 713 L CA -0.089 54.593 54.840 -0.264 0.000 0.819 713 L CB 0.907 42.861 42.059 -0.175 0.000 1.227 713 L HN 0.452 nan 8.230 nan 0.000 0.417 714 F N 3.420 123.317 119.950 -0.089 0.000 2.385 714 F HA 0.575 5.103 4.527 0.002 0.000 0.360 714 F C 0.071 175.929 175.800 0.096 0.000 1.122 714 F CA -0.811 57.204 58.000 0.026 0.000 1.090 714 F CB 1.312 40.266 39.000 -0.078 0.000 1.150 714 F HN 0.028 nan 8.300 nan 0.000 0.472 715 V N 2.755 122.815 119.914 0.244 0.000 2.487 715 V HA 0.245 4.366 4.120 0.002 0.000 0.298 715 V C -0.025 175.916 176.094 -0.255 0.000 1.028 715 V CA -1.229 61.055 62.300 -0.026 0.000 0.860 715 V CB 1.603 33.300 31.823 -0.211 0.000 0.991 715 V HN 0.688 nan 8.190 nan 0.000 0.427 716 E N 2.042 121.859 120.200 -0.638 0.000 2.452 716 E HA -0.037 4.314 4.350 0.002 0.000 0.261 716 E C 1.071 177.404 176.600 -0.444 0.000 0.987 716 E CA 0.085 55.819 56.400 -1.110 0.000 0.926 716 E CB 0.836 30.115 29.700 -0.702 0.000 0.934 716 E HN 0.769 nan 8.360 nan 0.000 0.452 717 E N 2.487 122.445 120.200 -0.403 0.000 2.065 717 E HA -0.296 4.055 4.350 0.002 0.000 0.201 717 E C 1.667 178.234 176.600 -0.055 0.000 1.016 717 E CA 2.479 58.780 56.400 -0.165 0.000 0.818 717 E CB -0.326 29.295 29.700 -0.132 0.000 0.749 717 E HN 0.523 nan 8.360 nan 0.000 0.453 718 S N -0.135 115.530 115.700 -0.059 0.000 2.442 718 S HA -0.156 4.315 4.470 0.002 0.000 0.236 718 S C 1.973 176.593 174.600 0.033 0.000 1.007 718 S CA 1.179 59.377 58.200 -0.002 0.000 0.965 718 S CB -0.789 62.412 63.200 0.002 0.000 0.773 718 S HN 0.573 nan 8.310 nan 0.000 0.504 719 I N -2.751 117.839 120.570 0.034 0.000 4.082 719 I HA 0.316 4.487 4.170 0.002 0.000 0.337 719 I C 2.170 178.364 176.117 0.127 0.000 1.352 719 I CA -0.239 61.109 61.300 0.080 0.000 1.097 719 I CB -0.519 37.532 38.000 0.084 0.000 1.048 719 I HN 0.140 nan 8.210 nan 0.000 0.393 720 H N 3.105 122.186 119.070 0.018 0.000 2.289 720 H HA -0.189 4.368 4.556 0.002 0.000 0.296 720 H C 1.396 176.808 175.328 0.141 0.000 1.091 720 H CA 2.677 58.760 56.048 0.058 0.000 1.274 720 H CB 0.058 29.821 29.762 0.002 0.000 1.364 720 H HN 0.370 nan 8.280 nan 0.000 0.490 721 N N 0.791 119.617 118.700 0.209 0.000 2.084 721 N HA -0.146 4.595 4.740 0.002 0.000 0.190 721 N C 2.192 177.738 175.510 0.060 0.000 1.030 721 N CA 1.018 54.151 53.050 0.138 0.000 0.849 721 N CB -0.624 37.956 38.487 0.155 0.000 1.012 721 N HN 0.553 nan 8.380 nan 0.000 0.423 722 Q N -0.372 119.476 119.800 0.080 0.000 2.084 722 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 722 Q C 1.932 177.970 176.000 0.063 0.000 0.978 722 Q CA 1.148 56.989 55.803 0.063 0.000 0.844 722 Q CB -0.205 28.578 28.738 0.074 0.000 0.898 722 Q HN 0.360 nan 8.270 nan 0.000 0.426 723 F N 0.200 120.125 119.950 -0.043 0.000 2.065 723 F HA -0.267 4.261 4.527 0.002 0.000 0.298 723 F C 1.913 177.666 175.800 -0.079 0.000 1.112 723 F CA 1.649 59.620 58.000 -0.050 0.000 1.212 723 F CB -0.311 38.655 39.000 -0.058 0.000 0.975 723 F HN -0.092 nan 8.300 nan 0.000 0.476 724 V N 0.466 120.342 119.914 -0.065 0.000 2.343 724 V HA -0.332 3.789 4.120 0.002 0.000 0.247 724 V C 2.291 178.297 176.094 -0.148 0.000 1.051 724 V CA 2.278 64.489 62.300 -0.148 0.000 1.036 724 V CB -0.924 30.826 31.823 -0.120 0.000 0.654 724 V HN 0.424 nan 8.190 nan 0.000 0.451 725 Q N -0.131 119.614 119.800 -0.091 0.000 2.061 725 Q HA -0.251 4.090 4.340 0.002 0.000 0.204 725 Q C 2.364 178.302 176.000 -0.102 0.000 0.984 725 Q CA 1.784 57.545 55.803 -0.070 0.000 0.846 725 Q CB -0.239 28.480 28.738 -0.032 0.000 0.902 725 Q HN 0.596 nan 8.270 nan 0.000 0.421 726 K N -0.100 120.218 120.400 -0.136 0.000 2.097 726 K HA -0.109 4.212 4.320 0.002 0.000 0.206 726 K C 2.087 178.568 176.600 -0.199 0.000 1.049 726 K CA 1.167 57.365 56.287 -0.149 0.000 0.933 726 K CB -0.069 32.347 32.500 -0.140 0.000 0.717 726 K HN 0.013 nan 8.250 nan 0.000 0.442 727 V N 0.969 120.688 119.914 -0.324 0.000 2.295 727 V HA -0.239 3.882 4.120 0.002 0.000 0.246 727 V C 2.234 178.252 176.094 -0.125 0.000 1.049 727 V CA 1.548 63.686 62.300 -0.270 0.000 1.024 727 V CB -0.305 31.287 31.823 -0.386 0.000 0.648 727 V HN 0.093 nan 8.190 nan 0.000 0.447 728 V N -0.213 119.631 119.914 -0.117 0.000 2.287 728 V HA -0.306 3.815 4.120 0.002 0.000 0.248 728 V C 2.398 178.443 176.094 -0.082 0.000 1.053 728 V CA 2.223 64.472 62.300 -0.085 0.000 1.027 728 V CB -0.723 31.056 31.823 -0.073 0.000 0.646 728 V HN 0.617 nan 8.190 nan 0.000 0.447 729 E N -0.311 119.842 120.200 -0.079 0.000 2.070 729 E HA -0.252 4.099 4.350 0.002 0.000 0.197 729 E C 2.317 178.878 176.600 -0.066 0.000 1.004 729 E CA 1.565 57.925 56.400 -0.066 0.000 0.805 729 E CB -0.127 29.537 29.700 -0.059 0.000 0.744 729 E HN 0.570 nan 8.360 nan 0.000 0.451 730 E N 0.173 120.333 120.200 -0.067 0.000 2.112 730 E HA -0.085 4.266 4.350 0.002 0.000 0.190 730 E C 2.334 178.893 176.600 -0.068 0.000 0.979 730 E CA 0.416 56.784 56.400 -0.053 0.000 0.814 730 E CB -0.216 29.463 29.700 -0.035 0.000 0.762 730 E HN 0.116 nan 8.360 nan 0.000 0.460 731 V N 1.870 121.731 119.914 -0.088 0.000 2.332 731 V HA -0.259 3.862 4.120 0.002 0.000 0.248 731 V C 2.052 178.043 176.094 -0.171 0.000 1.055 731 V CA 1.933 64.132 62.300 -0.168 0.000 1.038 731 V CB -0.483 31.234 31.823 -0.177 0.000 0.651 731 V HN 0.278 nan 8.190 nan 0.000 0.450 732 E N -0.335 119.790 120.200 -0.125 0.000 2.333 732 E HA -0.214 4.137 4.350 0.002 0.000 0.198 732 E C 2.025 178.568 176.600 -0.094 0.000 1.007 732 E CA 0.851 57.185 56.400 -0.110 0.000 0.845 732 E CB -0.100 29.548 29.700 -0.087 0.000 0.766 732 E HN 0.597 nan 8.360 nan 0.000 0.507 733 K N -0.056 120.294 120.400 -0.084 0.000 2.400 733 K HA 0.109 4.430 4.320 0.002 0.000 0.194 733 K C 0.473 177.034 176.600 -0.065 0.000 1.033 733 K CA 0.059 56.308 56.287 -0.063 0.000 1.021 733 K CB 0.204 32.677 32.500 -0.045 0.000 0.808 733 K HN 0.096 nan 8.250 nan 0.000 0.505 734 M N 1.776 121.319 119.600 -0.096 0.000 2.238 734 M HA 0.023 4.504 4.480 0.002 0.000 0.350 734 M C 0.014 176.272 176.300 -0.068 0.000 1.321 734 M CA 0.075 55.320 55.300 -0.092 0.000 1.097 734 M CB 0.480 32.972 32.600 -0.180 0.000 1.713 734 M HN -0.270 nan 8.290 nan 0.000 0.455 735 K N 4.727 125.112 120.400 -0.024 0.000 2.264 735 K HA 0.471 4.792 4.320 0.002 0.000 0.277 735 K C -1.267 175.352 176.600 0.032 0.000 1.067 735 K CA -0.058 56.221 56.287 -0.012 0.000 0.900 735 K CB 0.324 32.819 32.500 -0.008 0.000 1.124 735 K HN 0.574 nan 8.250 nan 0.000 0.469 736 I N 3.802 124.386 120.570 0.022 0.000 2.396 736 I HA 0.590 4.761 4.170 0.002 0.000 0.292 736 I C 0.752 176.858 176.117 -0.017 0.000 0.999 736 I CA -0.146 61.207 61.300 0.088 0.000 1.310 736 I CB 1.468 39.520 38.000 0.086 0.000 1.404 736 I HN 0.831 nan 8.210 nan 0.000 0.496 737 G N 4.592 113.428 108.800 0.059 0.000 2.320 737 G HA2 0.018 3.979 3.960 0.002 0.000 0.296 737 G HA3 0.018 3.979 3.960 0.002 0.000 0.296 737 G C -1.438 173.570 174.900 0.179 0.000 1.306 737 G CA -0.832 44.249 45.100 -0.031 0.000 0.836 737 G HN 0.507 nan 8.290 nan 0.000 0.517 738 N N 1.462 120.222 118.700 0.099 0.000 2.359 738 N HA 0.076 4.817 4.740 0.002 0.000 0.261 738 N C -0.780 174.789 175.510 0.097 0.000 1.267 738 N CA -0.841 52.290 53.050 0.135 0.000 0.864 738 N CB 1.573 40.087 38.487 0.046 0.000 1.063 738 N HN 0.132 nan 8.380 nan 0.000 0.474 739 P HA -0.140 nan 4.420 nan 0.000 0.221 739 P C 1.253 178.591 177.300 0.065 0.000 1.145 739 P CA 1.128 64.256 63.100 0.047 0.000 0.795 739 P CB 0.301 32.002 31.700 0.003 0.000 0.775 740 L N -1.060 120.183 121.223 0.034 0.000 2.492 740 L HA 0.060 4.401 4.340 0.002 0.000 0.223 740 L C 1.192 178.047 176.870 -0.024 0.000 1.132 740 L CA 0.409 55.240 54.840 -0.016 0.000 0.850 740 L CB -0.492 41.523 42.059 -0.073 0.000 0.966 740 L HN -0.093 nan 8.230 nan 0.000 0.454 741 E N 0.631 120.835 120.200 0.007 0.000 2.259 741 E HA 0.091 4.442 4.350 0.002 0.000 0.281 741 E C 0.604 177.222 176.600 0.030 0.000 1.037 741 E CA -0.306 56.097 56.400 0.004 0.000 0.854 741 E CB 1.218 30.917 29.700 -0.001 0.000 1.051 741 E HN 0.011 nan 8.360 nan 0.000 0.409 742 R N 1.865 122.382 120.500 0.028 0.000 2.152 742 R HA -0.120 4.221 4.340 0.002 0.000 0.232 742 R C 1.012 177.336 176.300 0.040 0.000 1.117 742 R CA 1.021 57.151 56.100 0.051 0.000 0.981 742 R CB -0.274 30.052 30.300 0.044 0.000 0.870 742 R HN 0.547 nan 8.270 nan 0.000 0.451 743 D N -1.142 119.272 120.400 0.024 0.000 2.349 743 D HA -0.027 4.614 4.640 0.002 0.000 0.215 743 D C -0.106 176.207 176.300 0.021 0.000 1.016 743 D CA 0.035 54.045 54.000 0.018 0.000 0.870 743 D CB -0.429 40.373 40.800 0.004 0.000 0.917 743 D HN -0.202 nan 8.370 nan 0.000 0.524 744 T N 0.910 115.482 114.554 0.030 0.000 2.853 744 T HA 0.090 4.441 4.350 0.002 0.000 0.298 744 T C 0.750 175.478 174.700 0.046 0.000 0.978 744 T CA 0.035 62.160 62.100 0.042 0.000 1.152 744 T CB 0.722 69.623 68.868 0.055 0.000 0.914 744 T HN 0.154 nan 8.240 nan 0.000 0.539 745 N N 0.832 119.566 118.700 0.057 0.000 2.414 745 N HA 0.042 4.783 4.740 0.002 0.000 0.177 745 N C 0.057 175.633 175.510 0.110 0.000 1.062 745 N CA 0.089 53.177 53.050 0.064 0.000 0.890 745 N CB 0.375 38.891 38.487 0.049 0.000 1.070 745 N HN 0.601 nan 8.380 nan 0.000 0.454 746 H N 0.006 119.083 119.070 0.011 0.000 3.013 746 H HA 0.499 5.056 4.556 0.002 0.000 0.326 746 H C -0.127 175.261 175.328 0.100 0.000 0.973 746 H CA -0.717 55.345 56.048 0.024 0.000 1.369 746 H CB 0.599 30.359 29.762 -0.004 0.000 1.598 746 H HN 0.087 nan 8.280 nan 0.000 0.518 747 G N 3.978 112.628 108.800 -0.251 0.000 2.543 747 G HA2 0.349 4.310 3.960 0.002 0.000 0.290 747 G HA3 0.349 4.310 3.960 0.002 0.000 0.290 747 G C -2.466 172.132 174.900 -0.503 0.000 1.310 747 G CA -1.607 43.370 45.100 -0.205 0.000 1.025 747 G HN 0.535 nan 8.290 nan 0.000 0.502 748 P HA 0.150 nan 4.420 nan 0.000 0.276 748 P C -0.589 176.428 177.300 -0.472 0.000 1.244 748 P CA -0.416 61.996 63.100 -1.145 0.000 0.801 748 P CB 0.922 31.746 31.700 -1.460 0.000 1.006 749 Q N 1.298 120.939 119.800 -0.265 0.000 2.492 749 Q HA 0.013 4.354 4.340 0.002 0.000 0.238 749 Q C 1.350 177.305 176.000 -0.075 0.000 1.045 749 Q CA 0.062 55.809 55.803 -0.093 0.000 0.934 749 Q CB -0.054 28.665 28.738 -0.032 0.000 1.276 749 Q HN 0.532 nan 8.270 nan 0.000 0.521 750 N N 0.641 119.304 118.700 -0.061 0.000 2.120 750 N HA -0.127 4.614 4.740 0.002 0.000 0.188 750 N C -0.004 175.496 175.510 -0.018 0.000 1.024 750 N CA 1.119 54.150 53.050 -0.032 0.000 0.852 750 N CB 0.420 38.916 38.487 0.016 0.000 1.003 750 N HN 0.703 nan 8.380 nan 0.000 0.424 751 H N -2.749 116.165 119.070 -0.260 0.000 2.981 751 H HA 0.168 4.725 4.556 0.002 0.000 0.327 751 H C 0.303 175.289 175.328 -0.570 0.000 1.342 751 H CA -0.579 55.253 56.048 -0.361 0.000 1.123 751 H CB 0.978 30.499 29.762 -0.402 0.000 1.851 751 H HN -0.097 nan 8.280 nan 0.000 0.531 752 E N 0.883 120.547 120.200 -0.893 0.000 2.077 752 E HA -0.084 4.267 4.350 0.002 0.000 0.193 752 E C 1.999 178.318 176.600 -0.468 0.000 0.989 752 E CA 1.491 57.255 56.400 -1.060 0.000 0.800 752 E CB -0.126 28.909 29.700 -1.109 0.000 0.746 752 E HN 0.618 nan 8.360 nan 0.000 0.452 753 A N 0.278 122.942 122.820 -0.261 0.000 1.940 753 A HA -0.246 4.075 4.320 0.002 0.000 0.219 753 A C 1.981 179.454 177.584 -0.185 0.000 1.176 753 A CA 1.986 53.945 52.037 -0.129 0.000 0.631 753 A CB -0.880 18.133 19.000 0.020 0.000 0.814 753 A HN 0.468 nan 8.150 nan 0.000 0.446 754 H N -0.573 118.153 119.070 -0.575 0.000 2.357 754 H HA -0.043 4.514 4.556 0.002 0.000 0.301 754 H C 1.784 176.915 175.328 -0.329 0.000 1.082 754 H CA 1.609 57.355 56.048 -0.503 0.000 1.342 754 H CB -0.350 28.896 29.762 -0.860 0.000 1.389 754 H HN 0.315 nan 8.280 nan 0.000 0.511 755 L N 0.536 121.517 121.223 -0.403 0.000 2.013 755 L HA -0.207 4.134 4.340 0.002 0.000 0.212 755 L C 2.221 178.963 176.870 -0.214 0.000 1.073 755 L CA 1.737 56.404 54.840 -0.287 0.000 0.753 755 L CB -0.415 41.600 42.059 -0.074 0.000 0.890 755 L HN 0.165 nan 8.230 nan 0.000 0.432 756 R N 0.135 120.541 120.500 -0.156 0.000 2.091 756 R HA -0.190 4.151 4.340 0.002 0.000 0.238 756 R C 2.305 178.565 176.300 -0.067 0.000 1.136 756 R CA 1.538 57.595 56.100 -0.071 0.000 0.959 756 R CB -0.992 29.276 30.300 -0.054 0.000 0.856 756 R HN 0.481 nan 8.270 nan 0.000 0.437 757 K N 1.460 121.796 120.400 -0.107 0.000 2.063 757 K HA -0.120 4.201 4.320 0.002 0.000 0.208 757 K C 2.189 178.740 176.600 -0.082 0.000 1.048 757 K CA 1.265 57.522 56.287 -0.049 0.000 0.928 757 K CB -0.204 32.293 32.500 -0.006 0.000 0.713 757 K HN 0.174 nan 8.250 nan 0.000 0.442 758 L N 0.710 121.730 121.223 -0.338 0.000 2.046 758 L HA -0.173 4.168 4.340 0.002 0.000 0.208 758 L C 2.595 179.357 176.870 -0.180 0.000 1.077 758 L CA 0.821 55.358 54.840 -0.505 0.000 0.747 758 L CB -0.486 40.841 42.059 -1.221 0.000 0.896 758 L HN -0.048 nan 8.230 nan 0.000 0.432 759 V N 0.031 119.933 119.914 -0.021 0.000 2.287 759 V HA -0.300 3.821 4.120 0.002 0.000 0.248 759 V C 2.394 178.608 176.094 0.199 0.000 1.053 759 V CA 1.965 64.414 62.300 0.250 0.000 1.027 759 V CB -0.506 31.442 31.823 0.208 0.000 0.646 759 V HN 0.457 nan 8.190 nan 0.000 0.447 760 E N -1.120 119.155 120.200 0.126 0.000 2.077 760 E HA -0.264 4.088 4.350 0.002 0.000 0.193 760 E C 2.104 178.788 176.600 0.140 0.000 0.989 760 E CA 1.690 58.153 56.400 0.105 0.000 0.800 760 E CB -0.302 29.437 29.700 0.065 0.000 0.746 760 E HN 0.724 nan 8.360 nan 0.000 0.452 761 Y N 0.711 121.053 120.300 0.070 0.000 2.114 761 Y HA -0.347 4.204 4.550 0.002 0.000 0.282 761 Y C 2.247 178.249 175.900 0.169 0.000 1.165 761 Y CA 1.653 59.834 58.100 0.135 0.000 1.148 761 Y CB -0.274 38.260 38.460 0.124 0.000 0.972 761 Y HN 0.093 nan 8.280 nan 0.000 0.504 762 C N 0.022 119.601 119.300 0.465 0.000 2.464 762 C HA -0.107 4.354 4.460 0.002 0.000 0.278 762 C C 2.535 177.744 174.990 0.366 0.000 1.375 762 C CA 0.717 60.066 59.018 0.552 0.000 1.761 762 C CB -1.051 27.084 27.740 0.658 0.000 1.944 762 C HN 0.614 nan 8.230 nan 0.000 0.509 763 Q N 0.603 120.535 119.800 0.221 0.000 2.061 763 Q HA -0.233 4.108 4.340 0.002 0.000 0.204 763 Q C 2.426 178.458 176.000 0.055 0.000 0.984 763 Q CA 1.520 57.400 55.803 0.127 0.000 0.846 763 Q CB -0.251 28.537 28.738 0.083 0.000 0.902 763 Q HN 0.630 nan 8.270 nan 0.000 0.421 764 R N 0.105 120.588 120.500 -0.029 0.000 2.096 764 R HA -0.119 4.222 4.340 0.002 0.000 0.235 764 R C 2.273 178.489 176.300 -0.141 0.000 1.127 764 R CA 1.392 57.407 56.100 -0.142 0.000 0.968 764 R CB -0.462 29.638 30.300 -0.333 0.000 0.861 764 R HN 0.330 nan 8.270 nan 0.000 0.440 765 G N -0.156 108.535 108.800 -0.183 0.000 2.440 765 G HA2 -0.225 3.736 3.960 0.002 0.000 0.218 765 G HA3 -0.225 3.736 3.960 0.002 0.000 0.218 765 G C 1.346 176.191 174.900 -0.092 0.000 1.154 765 G CA 0.986 45.865 45.100 -0.369 0.000 0.767 765 G HN 0.233 nan 8.290 nan 0.000 0.552 766 V N 0.744 120.749 119.914 0.151 0.000 2.323 766 V HA -0.110 4.011 4.120 0.002 0.000 0.244 766 V C 2.649 178.793 176.094 0.084 0.000 1.041 766 V CA 2.159 64.576 62.300 0.196 0.000 1.025 766 V CB -0.388 31.564 31.823 0.216 0.000 0.656 766 V HN 0.442 nan 8.190 nan 0.000 0.451 767 K N 0.911 121.336 120.400 0.041 0.000 2.044 767 K HA -0.263 4.058 4.320 0.002 0.000 0.210 767 K C 2.021 178.626 176.600 0.009 0.000 1.049 767 K CA 2.200 58.496 56.287 0.015 0.000 0.927 767 K CB -0.185 32.307 32.500 -0.014 0.000 0.713 767 K HN 0.769 nan 8.250 nan 0.000 0.443 768 E N -1.181 119.012 120.200 -0.013 0.000 2.502 768 E HA 0.026 4.377 4.350 0.002 0.000 0.194 768 E C 0.764 177.378 176.600 0.023 0.000 1.062 768 E CA 0.596 56.997 56.400 0.002 0.000 0.867 768 E CB 0.297 29.984 29.700 -0.021 0.000 0.888 768 E HN 0.498 nan 8.360 nan 0.000 0.510 769 G N 0.529 109.347 108.800 0.030 0.000 2.163 769 G HA2 -0.221 3.740 3.960 0.002 0.000 0.213 769 G HA3 -0.221 3.740 3.960 0.002 0.000 0.213 769 G C 0.337 175.275 174.900 0.062 0.000 0.991 769 G CA -0.194 44.938 45.100 0.054 0.000 0.653 769 G HN 0.634 nan 8.290 nan 0.000 0.518 770 A N 0.122 122.971 122.820 0.049 0.000 2.386 770 A HA 0.666 4.987 4.320 0.002 0.000 0.248 770 A C 0.753 178.491 177.584 0.257 0.000 1.082 770 A CA 1.043 53.148 52.037 0.112 0.000 0.789 770 A CB 0.342 19.337 19.000 -0.009 0.000 1.025 770 A HN 0.773 nan 8.150 nan 0.000 0.490 771 T N 2.488 117.200 114.554 0.263 0.000 2.723 771 T HA 0.330 4.681 4.350 0.002 0.000 0.297 771 T C -0.122 174.706 174.700 0.214 0.000 0.925 771 T CA 0.001 62.227 62.100 0.210 0.000 1.030 771 T CB 0.059 69.013 68.868 0.144 0.000 0.905 771 T HN 0.465 nan 8.240 nan 0.000 0.502 772 L N 6.482 127.756 121.223 0.085 0.000 2.342 772 L HA 0.252 4.593 4.340 0.002 0.000 0.285 772 L C 0.963 177.748 176.870 -0.142 0.000 1.095 772 L CA 0.397 55.099 54.840 -0.230 0.000 0.843 772 L CB 0.259 42.167 42.059 -0.251 0.000 1.201 772 L HN 0.498 nan 8.230 nan 0.000 0.445 773 V N 3.717 123.541 119.914 -0.150 0.000 2.446 773 V HA 0.003 4.124 4.120 0.002 0.000 0.244 773 V C 0.697 176.727 176.094 -0.108 0.000 1.039 773 V CA 1.101 63.353 62.300 -0.079 0.000 1.045 773 V CB -0.112 31.692 31.823 -0.032 0.000 0.681 773 V HN 0.967 nan 8.190 nan 0.000 0.459 774 C N -2.772 116.433 119.300 -0.158 0.000 3.307 774 C HA 0.818 5.279 4.460 0.002 0.000 0.333 774 C C 0.586 175.453 174.990 -0.204 0.000 1.291 774 C CA -0.528 58.396 59.018 -0.157 0.000 1.273 774 C CB 0.962 28.625 27.740 -0.128 0.000 1.580 774 C HN 1.186 nan 8.230 nan 0.000 0.481 775 G N 0.780 109.454 108.800 -0.210 0.000 2.552 775 G HA2 0.367 4.328 3.960 0.002 0.000 0.265 775 G HA3 0.367 4.328 3.960 0.002 0.000 0.265 775 G C 1.151 175.889 174.900 -0.270 0.000 1.234 775 G CA 1.983 46.921 45.100 -0.269 0.000 0.944 775 G HN 3.277 nan 8.290 nan 0.000 0.568 776 G N -1.398 107.208 108.800 -0.324 0.000 2.176 776 G HA2 -0.065 3.896 3.960 0.002 0.000 0.232 776 G HA3 -0.065 3.896 3.960 0.002 0.000 0.232 776 G C 0.184 174.995 174.900 -0.148 0.000 0.986 776 G CA 1.243 46.291 45.100 -0.086 0.000 0.643 776 G HN 2.358 nan 8.290 nan 0.000 0.522 777 N N -0.021 118.356 118.700 -0.539 0.000 2.265 777 N HA 0.464 5.205 4.740 0.002 0.000 0.300 777 N C -0.307 174.940 175.510 -0.439 0.000 1.148 777 N CA -0.699 52.169 53.050 -0.304 0.000 0.772 777 N CB 1.399 39.791 38.487 -0.158 0.000 1.434 777 N HN 0.348 nan 8.380 nan 0.000 0.481 778 Q N 0.865 120.664 119.800 -0.001 0.000 2.330 778 Q HA 0.100 4.441 4.340 0.002 0.000 0.279 778 Q C -0.600 175.406 176.000 0.009 0.000 1.024 778 Q CA -0.348 55.523 55.803 0.113 0.000 0.900 778 Q CB 0.643 29.498 28.738 0.195 0.000 1.221 778 Q HN 0.448 nan 8.270 nan 0.000 0.396 779 V N 7.029 126.971 119.914 0.047 0.000 2.572 779 V HA 0.123 4.244 4.120 0.002 0.000 0.291 779 V C -2.011 174.082 176.094 -0.001 0.000 1.039 779 V CA -1.278 61.021 62.300 -0.001 0.000 1.055 779 V CB 0.702 32.538 31.823 0.023 0.000 0.969 779 V HN 0.840 nan 8.190 nan 0.000 0.482 780 P HA 0.288 nan 4.420 nan 0.000 0.266 780 P C -0.426 176.828 177.300 -0.077 0.000 1.419 780 P CA 0.025 63.101 63.100 -0.040 0.000 1.112 780 P CB -0.046 31.626 31.700 -0.046 0.000 1.438 781 R N 2.011 122.469 120.500 -0.071 0.000 2.774 781 R HA 0.613 4.954 4.340 0.002 0.000 0.279 781 R C -3.190 173.069 176.300 -0.067 0.000 1.022 781 R CA -1.912 54.115 56.100 -0.122 0.000 0.855 781 R CB -0.663 29.471 30.300 -0.277 0.000 1.279 781 R HN -0.093 nan 8.270 nan 0.000 0.485 782 P HA 0.307 nan 4.420 nan 0.000 0.270 782 P C 0.273 177.560 177.300 -0.021 0.000 1.227 782 P CA 1.247 64.311 63.100 -0.059 0.000 0.788 782 P CB 0.409 32.068 31.700 -0.069 0.000 0.926 783 G N 0.116 108.771 108.800 -0.242 0.000 2.584 783 G HA2 -0.173 3.788 3.960 0.002 0.000 0.229 783 G HA3 -0.173 3.788 3.960 0.002 0.000 0.229 783 G C -0.782 173.775 174.900 -0.572 0.000 1.320 783 G CA -0.501 44.221 45.100 -0.630 0.000 0.891 783 G HN 0.349 nan 8.290 nan 0.000 0.573 784 F N 0.377 120.345 119.950 0.031 0.000 2.627 784 F HA 0.582 5.110 4.527 0.002 0.000 0.329 784 F C 0.246 176.001 175.800 -0.076 0.000 1.378 784 F CA -1.075 56.916 58.000 -0.014 0.000 1.134 784 F CB 0.071 39.023 39.000 -0.081 0.000 1.229 784 F HN 0.294 nan 8.300 nan 0.000 0.537 785 F N 0.879 120.904 119.950 0.125 0.000 2.384 785 F HA 0.471 4.999 4.527 0.002 0.000 0.338 785 F C -0.174 175.760 175.800 0.223 0.000 1.103 785 F CA -0.732 57.340 58.000 0.121 0.000 1.157 785 F CB 1.035 40.062 39.000 0.045 0.000 1.167 785 F HN 0.060 nan 8.300 nan 0.000 0.529 786 F N 2.168 122.271 119.950 0.255 0.000 2.556 786 F HA 0.387 4.915 4.527 0.002 0.000 0.314 786 F C -0.464 175.465 175.800 0.214 0.000 1.106 786 F CA -1.019 57.094 58.000 0.188 0.000 0.911 786 F CB 1.437 40.506 39.000 0.115 0.000 1.190 786 F HN 0.325 nan 8.300 nan 0.000 0.448 787 Q N 6.818 126.327 119.800 -0.484 0.000 2.296 787 Q HA 0.331 4.672 4.340 0.002 0.000 0.262 787 Q C -2.471 173.313 176.000 -0.360 0.000 0.981 787 Q CA -1.959 53.613 55.803 -0.386 0.000 0.905 787 Q CB 0.937 29.419 28.738 -0.427 0.000 1.186 787 Q HN 0.217 nan 8.270 nan 0.000 0.399 788 P HA -0.046 nan 4.420 nan 0.000 0.260 788 P C -1.130 176.027 177.300 -0.238 0.000 1.172 788 P CA 0.512 63.314 63.100 -0.496 0.000 0.760 788 P CB 0.606 31.679 31.700 -1.044 0.000 0.773 789 T N 2.749 117.355 114.554 0.087 0.000 2.863 789 T HA 0.490 4.841 4.350 0.002 0.000 0.285 789 T C -0.514 174.293 174.700 0.179 0.000 1.009 789 T CA -0.457 61.691 62.100 0.080 0.000 0.989 789 T CB 1.168 70.147 68.868 0.185 0.000 1.004 789 T HN -0.050 nan 8.240 nan 0.000 0.455 790 V N 3.583 123.500 119.914 0.005 0.000 2.483 790 V HA 0.525 4.646 4.120 0.002 0.000 0.297 790 V C -1.120 174.924 176.094 -0.085 0.000 1.027 790 V CA -0.854 61.477 62.300 0.053 0.000 0.855 790 V CB 1.075 32.934 31.823 0.060 0.000 0.995 790 V HN 0.784 nan 8.190 nan 0.000 0.424 791 F N 3.027 123.046 119.950 0.115 0.000 2.443 791 F HA 0.729 5.257 4.527 0.002 0.000 0.335 791 F C 0.874 176.729 175.800 0.092 0.000 1.104 791 F CA -0.208 57.851 58.000 0.098 0.000 1.013 791 F CB 2.270 41.330 39.000 0.101 0.000 1.136 791 F HN 0.613 nan 8.300 nan 0.000 0.470 792 T N -2.156 112.581 114.554 0.305 0.000 2.807 792 T HA 0.367 4.718 4.350 0.002 0.000 0.277 792 T C -0.576 174.244 174.700 0.200 0.000 1.006 792 T CA -0.863 61.390 62.100 0.255 0.000 1.006 792 T CB 1.444 70.477 68.868 0.274 0.000 1.274 792 T HN 0.547 nan 8.240 nan 0.000 0.569 793 D N -0.443 120.042 120.400 0.143 0.000 2.751 793 D HA -0.117 4.524 4.640 0.002 0.000 0.233 793 D C -0.286 176.039 176.300 0.042 0.000 1.149 793 D CA 0.370 54.412 54.000 0.070 0.000 0.682 793 D CB -1.723 39.122 40.800 0.076 0.000 1.068 793 D HN 0.493 nan 8.370 nan 0.000 0.429 794 V N 0.792 120.720 119.914 0.024 0.000 2.488 794 V HA 0.101 4.222 4.120 0.002 0.000 0.277 794 V C 0.918 176.969 176.094 -0.072 0.000 1.046 794 V CA 0.025 62.294 62.300 -0.051 0.000 0.986 794 V CB 1.685 33.462 31.823 -0.076 0.000 0.989 794 V HN -0.007 nan 8.190 nan 0.000 0.475 795 E N 2.804 122.919 120.200 -0.143 0.000 2.212 795 E HA 0.287 4.638 4.350 0.002 0.000 0.270 795 E C 0.190 176.668 176.600 -0.203 0.000 0.956 795 E CA -0.687 55.627 56.400 -0.144 0.000 0.825 795 E CB 1.458 31.064 29.700 -0.158 0.000 1.167 795 E HN 0.561 nan 8.360 nan 0.000 0.400 796 D N 0.372 120.747 120.400 -0.041 0.000 2.218 796 D HA -0.171 4.470 4.640 0.002 0.000 0.204 796 D C 1.579 177.875 176.300 -0.006 0.000 0.976 796 D CA 1.457 55.469 54.000 0.020 0.000 0.853 796 D CB -0.237 40.629 40.800 0.109 0.000 0.939 796 D HN 0.589 nan 8.370 nan 0.000 0.481 797 H N -1.196 117.895 119.070 0.036 0.000 2.547 797 H HA 0.173 4.730 4.556 0.002 0.000 0.272 797 H C 0.836 176.179 175.328 0.026 0.000 0.989 797 H CA -0.047 56.019 56.048 0.029 0.000 1.214 797 H CB -0.358 29.419 29.762 0.026 0.000 1.389 797 H HN 0.015 nan 8.280 nan 0.000 0.577 798 M N 0.536 119.914 119.600 -0.370 0.000 2.243 798 M HA 0.004 4.485 4.480 0.002 0.000 0.341 798 M C 0.904 177.166 176.300 -0.063 0.000 1.130 798 M CA -0.229 54.944 55.300 -0.212 0.000 1.162 798 M CB 0.559 32.981 32.600 -0.296 0.000 1.497 798 M HN 0.260 nan 8.290 nan 0.000 0.456 799 Y N 3.166 123.378 120.300 -0.145 0.000 2.165 799 Y HA -0.254 4.297 4.550 0.002 0.000 0.286 799 Y C 1.838 177.626 175.900 -0.187 0.000 1.155 799 Y CA 2.395 60.410 58.100 -0.141 0.000 1.164 799 Y CB -0.110 38.243 38.460 -0.177 0.000 0.978 799 Y HN 0.715 nan 8.280 nan 0.000 0.513 800 I N -1.384 119.061 120.570 -0.210 0.000 2.830 800 I HA 0.036 4.207 4.170 0.002 0.000 0.263 800 I C 2.073 178.112 176.117 -0.130 0.000 1.230 800 I CA 1.314 62.440 61.300 -0.289 0.000 1.480 800 I CB -0.616 37.135 38.000 -0.415 0.000 1.095 800 I HN 0.188 nan 8.210 nan 0.000 0.455 801 A N 1.393 124.129 122.820 -0.139 0.000 2.119 801 A HA 0.045 4.366 4.320 0.002 0.000 0.216 801 A C 2.224 179.787 177.584 -0.034 0.000 1.152 801 A CA 0.878 52.863 52.037 -0.087 0.000 0.708 801 A CB -0.208 18.737 19.000 -0.091 0.000 0.805 801 A HN 0.531 nan 8.150 nan 0.000 0.460 802 K N -1.082 119.274 120.400 -0.072 0.000 2.387 802 K HA 0.171 4.492 4.320 0.002 0.000 0.197 802 K C 0.248 176.846 176.600 -0.003 0.000 1.127 802 K CA -0.073 56.203 56.287 -0.018 0.000 0.950 802 K CB 0.541 33.016 32.500 -0.041 0.000 1.017 802 K HN 0.203 nan 8.250 nan 0.000 0.519 803 E N 2.409 122.502 120.200 -0.178 0.000 2.216 803 E HA 0.055 4.406 4.350 0.002 0.000 0.279 803 E C -1.118 175.516 176.600 0.056 0.000 0.997 803 E CA -0.107 56.209 56.400 -0.140 0.000 0.817 803 E CB 1.505 30.837 29.700 -0.614 0.000 1.096 803 E HN 0.102 nan 8.360 nan 0.000 0.393 804 E N 1.968 122.171 120.200 0.006 0.000 2.299 804 E HA -0.011 4.340 4.350 0.002 0.000 0.272 804 E C 0.850 177.439 176.600 -0.019 0.000 1.043 804 E CA 0.063 56.429 56.400 -0.057 0.000 0.895 804 E CB 0.650 30.218 29.700 -0.221 0.000 1.011 804 E HN 0.521 nan 8.360 nan 0.000 0.432 805 S N 4.789 120.386 115.700 -0.171 0.000 2.388 805 S HA -0.128 4.343 4.470 0.002 0.000 0.223 805 S C 0.937 175.531 174.600 -0.009 0.000 1.034 805 S CA 0.395 58.289 58.200 -0.510 0.000 0.963 805 S CB -0.248 62.375 63.200 -0.963 0.000 0.827 805 S HN 0.807 nan 8.310 nan 0.000 0.481 806 F N 1.363 121.251 119.950 -0.102 0.000 3.074 806 F HA -0.039 4.489 4.527 0.002 0.000 0.289 806 F C 0.416 176.314 175.800 0.162 0.000 0.863 806 F CA 0.506 58.518 58.000 0.020 0.000 1.121 806 F CB -1.185 37.833 39.000 0.030 0.000 1.169 806 F HN 0.601 nan 8.300 nan 0.000 0.570 807 G N -0.631 108.185 108.800 0.025 0.000 2.766 807 G HA2 0.663 4.624 3.960 0.002 0.000 0.288 807 G HA3 0.663 4.624 3.960 0.002 0.000 0.288 807 G C -3.058 171.888 174.900 0.077 0.000 1.408 807 G CA -0.726 44.372 45.100 -0.003 0.000 0.852 807 G HN -0.128 nan 8.290 nan 0.000 0.487 808 P HA 0.345 nan 4.420 nan 0.000 0.225 808 P C -0.754 176.865 177.300 0.532 0.000 1.813 808 P CA 0.000 63.383 63.100 0.470 0.000 1.013 808 P CB -0.402 31.631 31.700 0.555 0.000 1.961 809 I N 1.737 122.496 120.570 0.315 0.000 2.448 809 I HA 0.367 4.538 4.170 0.002 0.000 0.281 809 I C 0.340 176.573 176.117 0.193 0.000 1.027 809 I CA -0.815 60.684 61.300 0.331 0.000 1.111 809 I CB 2.043 40.239 38.000 0.328 0.000 1.236 809 I HN 0.019 nan 8.210 nan 0.000 0.452 810 M N 7.579 127.282 119.600 0.172 0.000 2.120 810 M HA 0.508 4.989 4.480 0.002 0.000 0.354 810 M C -1.232 175.168 176.300 0.167 0.000 1.287 810 M CA -0.002 55.322 55.300 0.041 0.000 1.103 810 M CB 0.590 33.167 32.600 -0.039 0.000 1.623 810 M HN 0.502 nan 8.290 nan 0.000 0.471 811 I N 7.431 128.059 120.570 0.095 0.000 2.464 811 I HA 0.339 4.510 4.170 0.002 0.000 0.277 811 I C -0.910 175.200 176.117 -0.012 0.000 1.040 811 I CA -0.319 61.045 61.300 0.107 0.000 1.153 811 I CB 0.888 38.928 38.000 0.067 0.000 1.274 811 I HN 0.659 nan 8.210 nan 0.000 0.469 812 I N 4.709 125.314 120.570 0.057 0.000 2.336 812 I HA 0.376 4.547 4.170 0.002 0.000 0.292 812 I C 0.068 176.195 176.117 0.017 0.000 0.991 812 I CA -0.084 61.233 61.300 0.028 0.000 1.227 812 I CB 1.557 39.648 38.000 0.152 0.000 1.366 812 I HN 0.435 nan 8.210 nan 0.000 0.466 813 S N 5.537 121.176 115.700 -0.101 0.000 2.568 813 S HA 0.594 5.065 4.470 0.002 0.000 0.302 813 S C -0.300 174.373 174.600 0.121 0.000 1.082 813 S CA -0.921 57.264 58.200 -0.025 0.000 1.009 813 S CB 1.775 64.906 63.200 -0.115 0.000 1.069 813 S HN 0.482 nan 8.310 nan 0.000 0.500 814 R N 0.918 121.466 120.500 0.081 0.000 2.500 814 R HA 0.604 4.945 4.340 0.002 0.000 0.275 814 R C -0.754 175.688 176.300 0.236 0.000 1.051 814 R CA -0.418 55.713 56.100 0.052 0.000 1.088 814 R CB 0.506 30.708 30.300 -0.164 0.000 1.063 814 R HN 0.649 nan 8.270 nan 0.000 0.511 815 F N -1.001 118.979 119.950 0.050 0.000 2.588 815 F HA 0.741 5.269 4.527 0.002 0.000 0.314 815 F C -0.544 175.271 175.800 0.025 0.000 1.069 815 F CA -1.684 56.339 58.000 0.038 0.000 0.931 815 F CB 1.007 40.014 39.000 0.012 0.000 1.260 815 F HN 0.544 nan 8.300 nan 0.000 0.465 816 A N 1.685 124.586 122.820 0.135 0.000 2.462 816 A HA 0.235 4.556 4.320 0.002 0.000 0.243 816 A C -0.212 177.386 177.584 0.024 0.000 1.076 816 A CA -0.449 51.613 52.037 0.041 0.000 0.773 816 A CB -0.246 18.806 19.000 0.086 0.000 1.010 816 A HN 0.759 nan 8.150 nan 0.000 0.493 817 D N 1.121 121.504 120.400 -0.029 0.000 2.531 817 D HA 0.306 4.947 4.640 0.002 0.000 0.239 817 D C 1.339 177.703 176.300 0.106 0.000 1.144 817 D CA 2.073 56.081 54.000 0.013 0.000 0.869 817 D CB 0.518 41.321 40.800 0.006 0.000 1.160 817 D HN 1.136 nan 8.370 nan 0.000 0.484 818 G N 2.796 111.706 108.800 0.183 0.000 2.179 818 G HA2 -0.266 3.695 3.960 0.002 0.000 0.260 818 G HA3 -0.266 3.695 3.960 0.002 0.000 0.260 818 G C 0.369 175.399 174.900 0.218 0.000 0.977 818 G CA -0.110 45.098 45.100 0.180 0.000 0.641 818 G HN 0.535 nan 8.290 nan 0.000 0.533 819 D N 0.806 121.399 120.400 0.322 0.000 3.110 819 D HA 0.487 5.128 4.640 0.002 0.000 0.254 819 D C 1.948 178.383 176.300 0.225 0.000 1.283 819 D CA 0.045 54.200 54.000 0.258 0.000 0.944 819 D CB 0.420 41.380 40.800 0.267 0.000 1.066 819 D HN 0.142 nan 8.370 nan 0.000 0.496 820 V N 0.608 120.656 119.914 0.224 0.000 2.220 820 V HA -0.245 3.876 4.120 0.002 0.000 0.246 820 V C 1.882 178.044 176.094 0.114 0.000 1.049 820 V CA 1.543 63.974 62.300 0.218 0.000 1.003 820 V CB -0.170 31.767 31.823 0.190 0.000 0.634 820 V HN 0.328 nan 8.190 nan 0.000 0.444 821 D N 0.135 120.605 120.400 0.118 0.000 2.178 821 D HA -0.110 4.531 4.640 0.002 0.000 0.201 821 D C 2.175 178.472 176.300 -0.004 0.000 0.980 821 D CA 1.590 55.640 54.000 0.084 0.000 0.842 821 D CB -0.240 40.620 40.800 0.099 0.000 0.948 821 D HN 0.459 nan 8.370 nan 0.000 0.472 822 A N 0.659 123.475 122.820 -0.006 0.000 1.898 822 A HA -0.114 4.207 4.320 0.002 0.000 0.216 822 A C 2.417 179.916 177.584 -0.142 0.000 1.181 822 A CA 1.155 53.170 52.037 -0.035 0.000 0.620 822 A CB -0.802 18.209 19.000 0.019 0.000 0.819 822 A HN 0.183 nan 8.150 nan 0.000 0.442 823 V N -0.029 119.732 119.914 -0.254 0.000 2.427 823 V HA -0.178 3.943 4.120 0.002 0.000 0.248 823 V C 2.401 178.146 176.094 -0.581 0.000 1.051 823 V CA 1.922 63.876 62.300 -0.577 0.000 1.048 823 V CB -0.447 30.709 31.823 -1.112 0.000 0.666 823 V HN 0.577 nan 8.190 nan 0.000 0.456 824 L N -0.210 120.807 121.223 -0.343 0.000 2.042 824 L HA -0.190 4.151 4.340 0.002 0.000 0.210 824 L C 2.690 179.432 176.870 -0.214 0.000 1.076 824 L CA 2.096 56.786 54.840 -0.250 0.000 0.749 824 L CB -0.650 41.333 42.059 -0.126 0.000 0.893 824 L HN 0.322 nan 8.230 nan 0.000 0.432 825 S N -0.552 115.051 115.700 -0.162 0.000 2.368 825 S HA -0.179 4.292 4.470 0.002 0.000 0.225 825 S C 2.010 176.539 174.600 -0.119 0.000 1.030 825 S CA 1.258 59.394 58.200 -0.106 0.000 0.999 825 S CB -0.210 62.952 63.200 -0.063 0.000 0.844 825 S HN 0.373 nan 8.310 nan 0.000 0.459 826 R N 1.175 121.560 120.500 -0.193 0.000 2.092 826 R HA 0.041 4.382 4.340 0.002 0.000 0.231 826 R C 2.553 178.757 176.300 -0.159 0.000 1.119 826 R CA 1.216 57.222 56.100 -0.156 0.000 0.970 826 R CB -0.464 29.721 30.300 -0.193 0.000 0.864 826 R HN 0.391 nan 8.270 nan 0.000 0.440 827 A N 1.449 124.018 122.820 -0.418 0.000 1.930 827 A HA -0.118 4.203 4.320 0.002 0.000 0.217 827 A C 1.573 179.141 177.584 -0.026 0.000 1.175 827 A CA 1.293 53.199 52.037 -0.220 0.000 0.627 827 A CB -0.241 18.544 19.000 -0.359 0.000 0.815 827 A HN 0.219 nan 8.150 nan 0.000 0.443 828 N N 0.110 118.774 118.700 -0.060 0.000 2.398 828 N HA 0.118 4.859 4.740 0.002 0.000 0.188 828 N C 0.633 176.151 175.510 0.013 0.000 1.122 828 N CA 0.800 53.844 53.050 -0.010 0.000 0.866 828 N CB -0.081 38.388 38.487 -0.030 0.000 0.970 828 N HN 0.385 nan 8.380 nan 0.000 0.462 829 A N 0.701 123.533 122.820 0.019 0.000 3.077 829 A HA 0.271 4.592 4.320 0.002 0.000 0.255 829 A C 0.434 178.048 177.584 0.049 0.000 1.728 829 A CA -0.014 52.040 52.037 0.028 0.000 1.383 829 A CB -0.410 18.609 19.000 0.031 0.000 1.097 829 A HN 0.038 nan 8.150 nan 0.000 0.634 830 T N -1.556 113.025 114.554 0.046 0.000 2.894 830 T HA 0.331 4.682 4.350 0.002 0.000 0.309 830 T C 0.135 174.823 174.700 -0.020 0.000 1.208 830 T CA -0.400 61.728 62.100 0.048 0.000 1.016 830 T CB 1.281 70.246 68.868 0.162 0.000 1.192 830 T HN 0.219 nan 8.240 nan 0.000 0.491 831 E N 1.738 121.843 120.200 -0.159 0.000 2.481 831 E HA 0.148 4.499 4.350 0.002 0.000 0.195 831 E C -0.079 176.353 176.600 -0.280 0.000 1.047 831 E CA 0.247 56.503 56.400 -0.240 0.000 0.867 831 E CB 0.028 29.538 29.700 -0.318 0.000 0.858 831 E HN 0.519 nan 8.360 nan 0.000 0.513 832 F N 0.215 120.181 119.950 0.026 0.000 2.378 832 F HA 0.478 5.006 4.527 0.002 0.000 0.319 832 F C 1.453 177.269 175.800 0.026 0.000 1.155 832 F CA -0.247 57.766 58.000 0.021 0.000 1.157 832 F CB 1.165 40.175 39.000 0.017 0.000 1.252 832 F HN -0.148 nan 8.300 nan 0.000 0.550 833 G N 0.995 109.928 108.800 0.221 0.000 5.114 833 G HA2 0.251 4.212 3.960 0.002 0.000 0.209 833 G HA3 0.251 4.212 3.960 0.002 0.000 0.209 833 G C -0.155 174.686 174.900 -0.097 0.000 1.021 833 G CA -0.214 44.934 45.100 0.080 0.000 0.608 833 G HN 0.565 nan 8.290 nan 0.000 0.360 834 L N 0.530 121.718 121.223 -0.058 0.000 2.121 834 L HA 0.825 5.166 4.340 0.002 0.000 0.200 834 L C 1.186 177.945 176.870 -0.184 0.000 1.077 834 L CA 2.058 56.804 54.840 -0.156 0.000 0.766 834 L CB 0.013 42.037 42.059 -0.057 0.000 0.931 834 L HN 0.437 nan 8.230 nan 0.000 0.452 835 A N -2.004 120.784 122.820 -0.053 0.000 2.524 835 A HA 0.850 5.171 4.320 0.002 0.000 0.289 835 A C -0.906 176.691 177.584 0.022 0.000 1.248 835 A CA 0.192 52.198 52.037 -0.052 0.000 0.712 835 A CB 1.127 20.187 19.000 0.100 0.000 1.312 835 A HN 0.397 nan 8.150 nan 0.000 0.441 836 S N -2.006 113.716 115.700 0.037 0.000 2.645 836 S HA 0.760 5.231 4.470 0.002 0.000 0.268 836 S C -0.502 174.218 174.600 0.200 0.000 1.110 836 S CA -0.103 58.174 58.200 0.128 0.000 0.823 836 S CB 0.672 63.886 63.200 0.023 0.000 1.091 836 S HN 2.484 nan 8.310 nan 0.000 0.466 837 G N -0.809 108.146 108.800 0.258 0.000 2.692 837 G HA2 0.742 4.703 3.960 0.002 0.000 0.291 837 G HA3 0.742 4.703 3.960 0.002 0.000 0.291 837 G C -1.903 173.051 174.900 0.090 0.000 1.423 837 G CA -0.341 44.924 45.100 0.274 0.000 0.843 837 G HN 1.649 nan 8.290 nan 0.000 0.486 838 V N 0.471 120.469 119.914 0.139 0.000 2.733 838 V HA 0.778 4.899 4.120 0.002 0.000 0.306 838 V C -1.763 174.566 176.094 0.392 0.000 1.084 838 V CA -0.988 61.406 62.300 0.157 0.000 0.905 838 V CB 1.567 33.535 31.823 0.241 0.000 1.010 838 V HN 0.562 nan 8.190 nan 0.000 0.424 839 F N 4.363 124.465 119.950 0.252 0.000 2.426 839 F HA 0.862 5.390 4.527 0.002 0.000 0.348 839 F C 0.364 176.346 175.800 0.304 0.000 1.124 839 F CA -0.710 57.427 58.000 0.228 0.000 1.008 839 F CB 1.644 40.748 39.000 0.174 0.000 1.139 839 F HN 0.582 nan 8.300 nan 0.000 0.452 840 T N 2.692 117.496 114.554 0.416 0.000 2.977 840 T HA 0.293 4.644 4.350 0.002 0.000 0.345 840 T C 0.413 175.213 174.700 0.167 0.000 1.562 840 T CA -0.601 61.672 62.100 0.288 0.000 1.090 840 T CB 1.213 70.200 68.868 0.198 0.000 1.383 840 T HN 0.712 nan 8.240 nan 0.000 0.484 841 R N 0.990 121.560 120.500 0.116 0.000 2.297 841 R HA 0.116 4.457 4.340 0.002 0.000 0.197 841 R C -0.178 176.149 176.300 0.044 0.000 0.943 841 R CA -0.023 56.121 56.100 0.073 0.000 1.038 841 R CB 0.154 30.492 30.300 0.062 0.000 0.957 841 R HN 0.493 nan 8.270 nan 0.000 0.484 842 D N 1.217 121.631 120.400 0.023 0.000 2.339 842 D HA 0.005 4.646 4.640 0.002 0.000 0.241 842 D C 0.978 177.274 176.300 -0.007 0.000 1.183 842 D CA -0.092 53.900 54.000 -0.013 0.000 0.859 842 D CB 0.763 41.523 40.800 -0.067 0.000 1.067 842 D HN -0.010 nan 8.370 nan 0.000 0.484 843 I N 4.060 124.634 120.570 0.006 0.000 2.208 843 I HA -0.318 3.853 4.170 0.002 0.000 0.245 843 I C 1.190 177.315 176.117 0.013 0.000 1.097 843 I CA 1.116 62.427 61.300 0.017 0.000 1.363 843 I CB 0.138 38.149 38.000 0.018 0.000 1.051 843 I HN 0.322 nan 8.210 nan 0.000 0.413 844 N N 1.112 119.807 118.700 -0.008 0.000 2.142 844 N HA -0.182 4.559 4.740 0.002 0.000 0.186 844 N C 1.764 177.274 175.510 0.001 0.000 1.023 844 N CA 1.187 54.232 53.050 -0.008 0.000 0.852 844 N CB -0.300 38.164 38.487 -0.039 0.000 0.998 844 N HN 0.364 nan 8.380 nan 0.000 0.424 845 K N 0.607 120.971 120.400 -0.060 0.000 2.026 845 K HA -0.000 4.321 4.320 0.002 0.000 0.208 845 K C 1.973 178.579 176.600 0.010 0.000 1.048 845 K CA 1.178 57.407 56.287 -0.097 0.000 0.929 845 K CB -0.139 32.150 32.500 -0.351 0.000 0.713 845 K HN 0.131 nan 8.250 nan 0.000 0.439 846 A N 1.357 124.191 122.820 0.024 0.000 1.883 846 A HA -0.167 4.154 4.320 0.002 0.000 0.217 846 A C 2.112 179.747 177.584 0.084 0.000 1.186 846 A CA 1.376 53.462 52.037 0.082 0.000 0.624 846 A CB -0.663 18.390 19.000 0.088 0.000 0.822 846 A HN 0.197 nan 8.150 nan 0.000 0.444 847 L N -2.401 118.867 121.223 0.076 0.000 2.056 847 L HA -0.166 4.175 4.340 0.002 0.000 0.207 847 L C 2.616 179.540 176.870 0.089 0.000 1.078 847 L CA 1.738 56.621 54.840 0.071 0.000 0.749 847 L CB -0.703 41.394 42.059 0.063 0.000 0.901 847 L HN 0.576 nan 8.230 nan 0.000 0.433 848 Y N 0.483 120.779 120.300 -0.008 0.000 2.145 848 Y HA -0.243 4.308 4.550 0.002 0.000 0.286 848 Y C 2.429 178.331 175.900 0.003 0.000 1.145 848 Y CA 1.688 59.783 58.100 -0.009 0.000 1.148 848 Y CB -0.334 38.112 38.460 -0.024 0.000 0.981 848 Y HN -0.176 nan 8.280 nan 0.000 0.507 849 V N 0.166 120.110 119.914 0.051 0.000 2.343 849 V HA -0.312 3.809 4.120 0.002 0.000 0.247 849 V C 2.643 178.702 176.094 -0.058 0.000 1.051 849 V CA 2.177 64.472 62.300 -0.009 0.000 1.036 849 V CB -1.168 30.746 31.823 0.153 0.000 0.654 849 V HN 0.662 nan 8.190 nan 0.000 0.451 850 S N -0.400 115.291 115.700 -0.015 0.000 2.402 850 S HA -0.224 4.247 4.470 0.002 0.000 0.229 850 S C 1.645 176.211 174.600 -0.058 0.000 1.021 850 S CA 1.472 59.657 58.200 -0.024 0.000 0.974 850 S CB -0.482 62.719 63.200 0.002 0.000 0.800 850 S HN 0.573 nan 8.310 nan 0.000 0.484 851 D N 1.852 122.196 120.400 -0.093 0.000 2.097 851 D HA -0.029 4.612 4.640 0.002 0.000 0.195 851 D C 1.960 178.170 176.300 -0.150 0.000 0.989 851 D CA 1.122 55.054 54.000 -0.114 0.000 0.827 851 D CB -0.134 40.579 40.800 -0.145 0.000 0.966 851 D HN 0.334 nan 8.370 nan 0.000 0.456 852 K N 0.158 120.406 120.400 -0.254 0.000 2.296 852 K HA 0.089 4.410 4.320 0.002 0.000 0.200 852 K C 0.798 177.321 176.600 -0.129 0.000 1.048 852 K CA -0.068 56.072 56.287 -0.245 0.000 0.966 852 K CB -0.105 32.151 32.500 -0.408 0.000 0.754 852 K HN 0.222 nan 8.250 nan 0.000 0.466 853 L N 2.949 124.116 121.223 -0.092 0.000 2.462 853 L HA -0.001 4.340 4.340 0.002 0.000 0.272 853 L C 0.649 177.528 176.870 0.015 0.000 1.166 853 L CA -0.036 54.777 54.840 -0.044 0.000 0.880 853 L CB 0.410 42.445 42.059 -0.040 0.000 1.142 853 L HN -0.071 nan 8.230 nan 0.000 0.473 854 Q N 4.364 124.190 119.800 0.044 0.000 3.181 854 Q HA 0.438 4.779 4.340 0.002 0.000 0.293 854 Q C -0.360 175.746 176.000 0.176 0.000 1.406 854 Q CA -0.071 55.822 55.803 0.149 0.000 1.026 854 Q CB 0.712 29.514 28.738 0.106 0.000 1.630 854 Q HN 0.633 nan 8.270 nan 0.000 0.553 855 A N -1.148 121.698 122.820 0.043 0.000 2.572 855 A HA 0.687 5.008 4.320 0.002 0.000 0.295 855 A C 0.951 178.015 177.584 -0.867 0.000 1.072 855 A CA -0.245 51.595 52.037 -0.329 0.000 0.691 855 A CB 1.106 19.997 19.000 -0.182 0.000 1.291 855 A HN 0.365 nan 8.150 nan 0.000 0.404 856 G N -0.077 107.951 108.800 -1.285 0.000 2.443 856 G HA2 0.302 4.263 3.960 0.002 0.000 0.219 856 G HA3 0.302 4.263 3.960 0.002 0.000 0.219 856 G C 0.485 175.033 174.900 -0.586 0.000 1.131 856 G CA 1.630 45.969 45.100 -1.267 0.000 0.775 856 G HN 0.827 nan 8.290 nan 0.000 0.547 857 T N -0.256 114.008 114.554 -0.483 0.000 2.886 857 T HA 0.522 4.873 4.350 0.002 0.000 0.292 857 T C -1.077 173.323 174.700 -0.500 0.000 1.012 857 T CA -0.417 61.399 62.100 -0.474 0.000 0.982 857 T CB 2.766 71.312 68.868 -0.537 0.000 1.018 857 T HN -0.111 nan 8.240 nan 0.000 0.451 858 V N 3.906 123.537 119.914 -0.472 0.000 2.407 858 V HA 0.512 4.633 4.120 0.002 0.000 0.291 858 V C -0.965 174.895 176.094 -0.391 0.000 1.018 858 V CA -0.906 61.189 62.300 -0.341 0.000 0.842 858 V CB 0.723 32.459 31.823 -0.144 0.000 0.996 858 V HN 0.768 nan 8.190 nan 0.000 0.426 859 F N 4.904 124.812 119.950 -0.070 0.000 2.394 859 F HA 0.608 5.136 4.527 0.002 0.000 0.340 859 F C 0.327 176.189 175.800 0.103 0.000 1.105 859 F CA -0.770 57.211 58.000 -0.032 0.000 1.124 859 F CB 1.123 40.038 39.000 -0.142 0.000 1.145 859 F HN 0.247 nan 8.300 nan 0.000 0.505 860 I N 3.891 124.646 120.570 0.308 0.000 2.410 860 I HA 0.236 4.407 4.170 0.002 0.000 0.286 860 I C -0.328 175.963 176.117 0.289 0.000 1.009 860 I CA -0.713 60.757 61.300 0.283 0.000 1.111 860 I CB 1.093 39.199 38.000 0.175 0.000 1.262 860 I HN 0.581 nan 8.210 nan 0.000 0.443 861 N N 2.298 121.238 118.700 0.400 0.000 2.725 861 N HA -0.184 4.557 4.740 0.002 0.000 0.249 861 N C -0.186 175.346 175.510 0.037 0.000 1.103 861 N CA 1.375 54.526 53.050 0.169 0.000 0.707 861 N CB -0.794 37.743 38.487 0.083 0.000 1.043 861 N HN 0.804 nan 8.380 nan 0.000 0.553 862 T N -1.879 112.820 114.554 0.243 0.000 2.693 862 T HA 0.636 4.987 4.350 0.002 0.000 0.304 862 T C -2.201 172.656 174.700 0.260 0.000 1.471 862 T CA -0.517 61.659 62.100 0.127 0.000 0.993 862 T CB 1.416 70.311 68.868 0.044 0.000 1.554 862 T HN 0.118 nan 8.240 nan 0.000 0.496 863 Y N 0.836 121.007 120.300 -0.215 0.000 2.624 863 Y HA 0.392 4.943 4.550 0.002 0.000 0.334 863 Y C 0.347 175.714 175.900 -0.890 0.000 1.155 863 Y CA -0.481 57.238 58.100 -0.635 0.000 1.046 863 Y CB 1.508 39.883 38.460 -0.142 0.000 1.316 863 Y HN 0.835 nan 8.280 nan 0.000 0.457 864 N N 0.967 118.841 118.700 -1.376 0.000 2.753 864 N HA -0.220 4.521 4.740 0.002 0.000 0.251 864 N C -0.533 174.602 175.510 -0.625 0.000 1.097 864 N CA 1.174 53.762 53.050 -0.769 0.000 0.786 864 N CB -0.680 37.479 38.487 -0.547 0.000 1.137 864 N HN 0.393 nan 8.380 nan 0.000 0.566 865 K N 2.197 122.178 120.400 -0.697 0.000 2.307 865 K HA 0.155 4.476 4.320 0.002 0.000 0.240 865 K C 0.060 176.678 176.600 0.031 0.000 1.214 865 K CA -0.106 56.054 56.287 -0.212 0.000 1.149 865 K CB -0.434 32.008 32.500 -0.097 0.000 1.668 865 K HN 0.276 nan 8.250 nan 0.000 0.314 866 T N -0.852 113.664 114.554 -0.063 0.000 2.874 866 T HA 0.412 4.763 4.350 0.002 0.000 0.281 866 T C -0.393 174.236 174.700 -0.119 0.000 0.994 866 T CA -0.837 61.219 62.100 -0.074 0.000 1.015 866 T CB 1.325 70.099 68.868 -0.156 0.000 1.028 866 T HN 0.420 nan 8.240 nan 0.000 0.523 867 D N -0.083 120.204 120.400 -0.189 0.000 2.803 867 D HA 0.134 4.775 4.640 0.002 0.000 0.218 867 D C 1.283 177.370 176.300 -0.355 0.000 1.245 867 D CA -0.616 53.256 54.000 -0.213 0.000 0.821 867 D CB 2.519 43.224 40.800 -0.159 0.000 1.626 867 D HN 0.469 nan 8.370 nan 0.000 0.487 868 V N 1.431 121.101 119.914 -0.407 0.000 2.688 868 V HA -0.032 4.089 4.120 0.002 0.000 0.256 868 V C 1.673 177.172 176.094 -0.992 0.000 1.084 868 V CA 1.981 63.915 62.300 -0.610 0.000 1.103 868 V CB -0.875 30.660 31.823 -0.480 0.000 0.688 868 V HN 0.524 nan 8.190 nan 0.000 0.480 869 A N 0.017 122.327 122.820 -0.851 0.000 2.195 869 A HA 0.724 5.045 4.320 0.002 0.000 0.210 869 A C 1.432 178.846 177.584 -0.283 0.000 1.165 869 A CA 0.586 52.187 52.037 -0.726 0.000 0.806 869 A CB -0.308 18.474 19.000 -0.362 0.000 0.847 869 A HN 1.018 nan 8.150 nan 0.000 0.482 870 A N 1.876 124.540 122.820 -0.259 0.000 2.249 870 A HA 0.625 4.946 4.320 0.002 0.000 0.314 870 A C -2.684 174.828 177.584 -0.121 0.000 1.290 870 A CA -1.841 50.112 52.037 -0.139 0.000 0.893 870 A CB 0.227 19.159 19.000 -0.115 0.000 1.165 870 A HN 0.194 nan 8.150 nan 0.000 0.530 871 P HA 0.202 nan 4.420 nan 0.000 0.268 871 P C -0.944 176.359 177.300 0.004 0.000 1.205 871 P CA 0.273 63.357 63.100 -0.026 0.000 0.771 871 P CB 0.435 32.132 31.700 -0.005 0.000 0.858 872 F N 2.270 122.125 119.950 -0.158 0.000 2.536 872 F HA 0.701 5.229 4.527 0.002 0.000 0.322 872 F C -0.464 175.289 175.800 -0.078 0.000 1.144 872 F CA 0.011 57.922 58.000 -0.150 0.000 0.924 872 F CB 1.852 40.725 39.000 -0.211 0.000 1.181 872 F HN 0.608 nan 8.300 nan 0.000 0.438 873 G N 2.595 110.890 108.800 -0.842 0.000 2.489 873 G HA2 0.489 4.450 3.960 0.002 0.000 0.291 873 G HA3 0.489 4.450 3.960 0.002 0.000 0.291 873 G C -1.480 173.090 174.900 -0.550 0.000 1.487 873 G CA -0.248 44.459 45.100 -0.657 0.000 0.795 873 G HN 1.021 nan 8.290 nan 0.000 0.513 874 G N -1.276 107.310 108.800 -0.357 0.000 2.521 874 G HA2 0.735 4.696 3.960 0.002 0.000 0.323 874 G HA3 0.735 4.696 3.960 0.002 0.000 0.323 874 G C -1.057 173.852 174.900 0.015 0.000 1.211 874 G CA -0.653 44.281 45.100 -0.277 0.000 0.979 874 G HN 0.378 nan 8.290 nan 0.000 0.490 875 F N -0.329 119.601 119.950 -0.034 0.000 2.572 875 F HA 0.601 5.129 4.527 0.002 0.000 0.342 875 F C 1.201 177.013 175.800 0.020 0.000 1.064 875 F CA -1.268 56.731 58.000 -0.001 0.000 1.008 875 F CB 1.281 40.273 39.000 -0.013 0.000 1.303 875 F HN 0.646 nan 8.300 nan 0.000 0.492 876 K N -0.286 120.254 120.400 0.232 0.000 1.867 876 K HA -0.307 4.014 4.320 0.002 0.000 0.140 876 K C 0.763 177.417 176.600 0.091 0.000 1.408 876 K CA 1.701 58.058 56.287 0.116 0.000 0.461 876 K CB -0.845 31.704 32.500 0.083 0.000 0.594 876 K HN 0.684 nan 8.250 nan 0.000 0.888 877 Q N 0.658 120.473 119.800 0.025 0.000 2.365 877 Q HA 0.100 4.441 4.340 0.002 0.000 0.203 877 Q C 0.923 176.983 176.000 0.098 0.000 0.929 877 Q CA 0.323 56.125 55.803 -0.002 0.000 0.948 877 Q CB 0.344 28.996 28.738 -0.144 0.000 1.043 877 Q HN 0.321 nan 8.270 nan 0.000 0.505 878 S N 0.078 115.870 115.700 0.153 0.000 2.603 878 S HA 0.194 4.665 4.470 0.002 0.000 0.220 878 S C 0.842 175.440 174.600 -0.003 0.000 0.967 878 S CA 0.407 58.688 58.200 0.136 0.000 0.920 878 S CB 0.366 63.629 63.200 0.105 0.000 0.773 878 S HN 0.666 nan 8.310 nan 0.000 0.529 879 G N 1.479 110.261 108.800 -0.030 0.000 2.416 879 G HA2 0.031 3.992 3.960 0.002 0.000 0.203 879 G HA3 0.031 3.992 3.960 0.002 0.000 0.203 879 G C -0.986 173.844 174.900 -0.117 0.000 1.227 879 G CA -0.444 44.506 45.100 -0.250 0.000 1.041 879 G HN 0.665 nan 8.290 nan 0.000 0.546 880 F N -2.104 117.863 119.950 0.029 0.000 2.719 880 F HA 0.812 5.340 4.527 0.002 0.000 0.309 880 F C 0.504 176.299 175.800 -0.007 0.000 1.138 880 F CA -0.253 57.759 58.000 0.020 0.000 0.943 880 F CB 1.119 40.125 39.000 0.010 0.000 1.304 880 F HN 2.528 nan 8.300 nan 0.000 0.445 881 G N 1.613 110.561 108.800 0.248 0.000 2.712 881 G HA2 0.246 4.207 3.960 0.002 0.000 0.686 881 G HA3 0.246 4.207 3.960 0.002 0.000 0.686 881 G C -1.859 173.061 174.900 0.033 0.000 1.321 881 G CA -1.120 44.054 45.100 0.124 0.000 0.813 881 G HN 0.711 nan 8.290 nan 0.000 0.599 882 K N 0.915 121.328 120.400 0.023 0.000 2.259 882 K HA 0.573 4.894 4.320 0.002 0.000 0.252 882 K C -0.695 175.942 176.600 0.061 0.000 0.936 882 K CA -0.878 55.417 56.287 0.013 0.000 0.810 882 K CB 2.019 34.529 32.500 0.017 0.000 1.143 882 K HN 0.575 nan 8.250 nan 0.000 0.427 883 D N 2.099 122.559 120.400 0.100 0.000 2.217 883 D HA 0.528 5.169 4.640 0.002 0.000 0.248 883 D C 0.495 176.802 176.300 0.012 0.000 1.008 883 D CA -0.334 53.741 54.000 0.125 0.000 0.914 883 D CB 0.975 41.943 40.800 0.279 0.000 1.182 883 D HN 0.381 nan 8.370 nan 0.000 0.451 884 L N -0.206 121.036 121.223 0.031 0.000 0.584 884 L HA -0.119 4.222 4.340 0.002 0.000 0.356 884 L C 0.684 177.622 176.870 0.114 0.000 0.992 884 L CA 0.415 55.259 54.840 0.006 0.000 1.223 884 L CB -1.264 40.532 42.059 -0.438 0.000 0.009 884 L HN 0.850 nan 8.230 nan 0.000 0.091 885 G N 0.283 109.083 108.800 0.000 0.000 2.860 885 G HA2 -0.229 3.732 3.960 0.002 0.000 0.553 885 G HA3 -0.229 3.732 3.960 0.002 0.000 0.553 885 G C 0.373 175.441 174.900 0.279 0.000 1.439 885 G CA 0.759 45.919 45.100 0.101 0.000 0.879 885 G HN 1.183 nan 8.290 nan 0.000 0.545 886 E N -0.031 120.286 120.200 0.195 0.000 2.130 886 E HA -0.134 4.218 4.350 0.002 0.000 0.196 886 E C 2.846 179.363 176.600 -0.138 0.000 0.998 886 E CA 2.089 58.362 56.400 -0.213 0.000 0.806 886 E CB -0.357 29.209 29.700 -0.222 0.000 0.738 886 E HN 1.126 nan 8.360 nan 0.000 0.459 887 A N 1.007 123.817 122.820 -0.016 0.000 1.978 887 A HA -0.131 4.190 4.320 0.002 0.000 0.220 887 A C 2.355 179.949 177.584 0.017 0.000 1.170 887 A CA 1.688 53.718 52.037 -0.011 0.000 0.636 887 A CB -0.675 18.331 19.000 0.010 0.000 0.810 887 A HN 0.428 nan 8.150 nan 0.000 0.448 888 A N -0.119 122.755 122.820 0.090 0.000 1.972 888 A HA -0.061 4.260 4.320 0.002 0.000 0.219 888 A C 2.078 179.722 177.584 0.100 0.000 1.169 888 A CA 1.449 53.554 52.037 0.114 0.000 0.635 888 A CB -0.582 18.531 19.000 0.188 0.000 0.810 888 A HN 0.503 nan 8.150 nan 0.000 0.446 889 L N -0.111 121.146 121.223 0.055 0.000 2.131 889 L HA -0.203 4.138 4.340 0.002 0.000 0.210 889 L C 1.913 178.797 176.870 0.023 0.000 1.092 889 L CA 1.023 55.877 54.840 0.024 0.000 0.759 889 L CB -0.656 41.334 42.059 -0.116 0.000 0.903 889 L HN 0.371 nan 8.230 nan 0.000 0.435 890 N N -0.213 118.472 118.700 -0.025 0.000 2.381 890 N HA -0.139 4.602 4.740 0.002 0.000 0.182 890 N C 1.602 177.073 175.510 -0.065 0.000 1.025 890 N CA 0.805 53.831 53.050 -0.040 0.000 0.888 890 N CB -0.092 38.367 38.487 -0.048 0.000 0.965 890 N HN 0.359 nan 8.380 nan 0.000 0.438 891 E N -0.382 119.749 120.200 -0.114 0.000 2.358 891 E HA -0.055 4.296 4.350 0.002 0.000 0.195 891 E C 0.514 176.842 176.600 -0.454 0.000 1.010 891 E CA 0.629 56.850 56.400 -0.300 0.000 0.856 891 E CB -0.079 29.361 29.700 -0.434 0.000 0.795 891 E HN 0.515 nan 8.360 nan 0.000 0.504 892 Y N -0.527 119.753 120.300 -0.032 0.000 2.557 892 Y HA 0.315 4.866 4.550 0.002 0.000 0.247 892 Y C 0.556 176.447 175.900 -0.014 0.000 1.164 892 Y CA -0.103 57.980 58.100 -0.028 0.000 1.218 892 Y CB 0.715 39.147 38.460 -0.046 0.000 1.210 892 Y HN -0.166 nan 8.280 nan 0.000 0.529 893 L N 0.917 122.184 121.223 0.073 0.000 2.323 893 L HA 0.631 4.973 4.340 0.002 0.000 0.265 893 L C -0.317 176.565 176.870 0.020 0.000 1.012 893 L CA -1.189 53.683 54.840 0.055 0.000 0.820 893 L CB 2.320 44.402 42.059 0.038 0.000 1.334 893 L HN -0.042 nan 8.230 nan 0.000 0.427 894 R N 1.200 121.717 120.500 0.029 0.000 2.803 894 R HA 0.767 5.108 4.340 0.002 0.000 0.276 894 R C -1.416 174.895 176.300 0.019 0.000 0.978 894 R CA -0.776 55.333 56.100 0.015 0.000 0.939 894 R CB 1.807 32.119 30.300 0.021 0.000 1.179 894 R HN 0.468 nan 8.270 nan 0.000 0.472 895 I N 1.912 122.487 120.570 0.009 0.000 2.339 895 I HA 0.286 4.457 4.170 0.002 0.000 0.290 895 I C -0.191 175.934 176.117 0.013 0.000 0.994 895 I CA -0.681 60.626 61.300 0.012 0.000 1.191 895 I CB 1.768 39.771 38.000 0.004 0.000 1.343 895 I HN 0.562 nan 8.210 nan 0.000 0.458 896 K N 5.293 125.705 120.400 0.019 0.000 2.211 896 K HA 0.419 4.740 4.320 0.002 0.000 0.275 896 K C -0.737 175.873 176.600 0.016 0.000 1.024 896 K CA -0.346 55.950 56.287 0.015 0.000 0.887 896 K CB 1.060 33.571 32.500 0.018 0.000 1.084 896 K HN 0.510 nan 8.250 nan 0.000 0.463 897 T N 3.279 117.839 114.554 0.010 0.000 2.771 897 T HA 0.260 4.611 4.350 0.002 0.000 0.291 897 T C -0.656 174.046 174.700 0.004 0.000 0.954 897 T CA -0.567 61.542 62.100 0.016 0.000 1.045 897 T CB 1.081 69.956 68.868 0.013 0.000 0.917 897 T HN 0.296 nan 8.240 nan 0.000 0.484 898 V N 4.140 124.066 119.914 0.021 0.000 2.378 898 V HA 0.459 4.580 4.120 0.002 0.000 0.288 898 V C 0.158 176.268 176.094 0.028 0.000 1.016 898 V CA -0.708 61.575 62.300 -0.028 0.000 0.840 898 V CB 1.701 33.504 31.823 -0.032 0.000 0.994 898 V HN 0.933 nan 8.190 nan 0.000 0.431 899 T N 5.906 120.430 114.554 -0.049 0.000 2.815 899 T HA 0.641 4.992 4.350 0.002 0.000 0.289 899 T C -0.660 174.053 174.700 0.023 0.000 1.000 899 T CA -0.130 62.013 62.100 0.071 0.000 0.958 899 T CB 0.437 69.336 68.868 0.052 0.000 0.944 899 T HN 0.268 nan 8.240 nan 0.000 0.442 900 F N 1.844 121.842 119.950 0.079 0.000 2.397 900 F HA 0.529 5.057 4.527 0.002 0.000 0.331 900 F C 0.836 176.725 175.800 0.149 0.000 1.090 900 F CA -1.227 56.842 58.000 0.115 0.000 1.065 900 F CB 1.098 40.187 39.000 0.148 0.000 1.184 900 F HN 0.424 nan 8.300 nan 0.000 0.499 901 E N 2.365 122.755 120.200 0.317 0.000 2.199 901 E HA 0.486 4.837 4.350 0.002 0.000 0.269 901 E C -1.667 175.114 176.600 0.301 0.000 0.899 901 E CA -0.535 55.992 56.400 0.211 0.000 0.772 901 E CB 1.704 31.454 29.700 0.083 0.000 1.155 901 E HN 0.616 nan 8.360 nan 0.000 0.408 902 Y N 0.000 120.346 120.300 0.077 0.000 2.660 902 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 902 Y CA 0.000 58.133 58.100 0.054 0.000 1.940 902 Y CB 0.000 38.485 38.460 0.042 0.000 1.050 902 Y HN 0.000 nan 8.280 nan 0.000 0.758