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 1u00_1_A DATA FIRST_RESID 389 DATA SEQUENCE MDVIPLSLGL ETMGGLVEKV IPRNTTIPVA RAQDFTTFKD GQTAMSIHVM DATA SEQUENCE QGERELVQDC RSLARFALRG IPALPAGGAH IRVTFQVDAD GLLSVTAMEK DATA SEQUENCE STGVEASIQV KPSYGLTDSE IASMIKDSMS YAEQDVKARM LAEQKVEAAR DATA SEQUENCE VLESLHGALA ADAALLSAAE RQVIDDAAAH LSEVAQGDDV DAIEQAIKNV DATA SEQUENCE DKQTQDFAAR RMDQSVRRAL KGHSVDE 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 389 M HA 0.000 nan 4.480 nan 0.000 0.227 389 M C 0.000 176.302 176.300 0.003 0.000 1.140 389 M CA 0.000 55.302 55.300 0.003 0.000 0.988 389 M CB 0.000 32.603 32.600 0.005 0.000 1.302 390 D N 2.129 122.531 120.400 0.003 0.000 2.382 390 D HA 0.427 5.066 4.640 -0.001 0.000 0.240 390 D C -0.261 176.043 176.300 0.006 0.000 1.146 390 D CA 0.182 54.184 54.000 0.004 0.000 0.897 390 D CB 1.206 42.008 40.800 0.003 0.000 1.197 390 D HN 0.452 nan 8.370 nan 0.000 0.432 391 V N -1.386 118.532 119.914 0.006 0.000 3.102 391 V HA 0.540 4.659 4.120 -0.001 0.000 0.312 391 V C -0.066 176.035 176.094 0.011 0.000 1.135 391 V CA -1.147 61.158 62.300 0.009 0.000 1.022 391 V CB 1.644 33.472 31.823 0.008 0.000 1.056 391 V HN 0.372 nan 8.190 nan 0.000 0.436 392 I N 4.103 124.683 120.570 0.017 0.000 2.471 392 I HA 0.329 4.498 4.170 -0.001 0.000 0.286 392 I C -1.104 175.022 176.117 0.016 0.000 1.079 392 I CA -1.492 59.820 61.300 0.021 0.000 1.398 392 I CB 2.111 40.131 38.000 0.033 0.000 1.403 392 I HN 0.670 nan 8.210 nan 0.000 0.530 393 P HA 0.008 nan 4.420 nan 0.000 0.224 393 P C -0.072 177.235 177.300 0.011 0.000 1.157 393 P CA 1.064 64.168 63.100 0.008 0.000 0.799 393 P CB 0.582 32.283 31.700 0.001 0.000 0.809 394 L N -1.461 119.772 121.223 0.017 0.000 2.376 394 L HA 0.336 4.675 4.340 -0.001 0.000 0.258 394 L C 0.105 176.992 176.870 0.027 0.000 1.013 394 L CA -1.019 53.833 54.840 0.020 0.000 0.822 394 L CB 2.191 44.262 42.059 0.020 0.000 1.388 394 L HN -0.341 nan 8.230 nan 0.000 0.413 395 S N 1.528 117.242 115.700 0.023 0.000 2.572 395 S HA 0.471 4.940 4.470 -0.001 0.000 0.279 395 S C -0.372 174.255 174.600 0.045 0.000 1.341 395 S CA -0.356 57.858 58.200 0.023 0.000 1.043 395 S CB 0.352 63.556 63.200 0.007 0.000 0.887 395 S HN 0.251 nan 8.310 nan 0.000 0.516 396 L N 2.057 123.320 121.223 0.067 0.000 2.329 396 L HA 0.801 5.141 4.340 -0.001 0.000 0.279 396 L C 0.674 177.589 176.870 0.075 0.000 1.014 396 L CA -0.351 54.585 54.840 0.160 0.000 0.814 396 L CB 1.717 43.959 42.059 0.304 0.000 1.257 396 L HN 0.831 nan 8.230 nan 0.000 0.424 397 G N 2.062 110.949 108.800 0.145 0.000 2.706 397 G HA2 0.651 4.611 3.960 -0.001 0.000 0.307 397 G HA3 0.651 4.611 3.960 -0.001 0.000 0.307 397 G C -2.334 172.648 174.900 0.137 0.000 1.307 397 G CA -0.466 44.622 45.100 -0.019 0.000 0.790 397 G HN 0.248 nan 8.290 nan 0.000 0.503 398 L N 0.252 121.485 121.223 0.017 0.000 2.401 398 L HA 0.596 4.935 4.340 -0.001 0.000 0.266 398 L C 0.077 176.883 176.870 -0.106 0.000 0.991 398 L CA -0.905 53.933 54.840 -0.003 0.000 0.818 398 L CB 2.065 44.073 42.059 -0.084 0.000 1.321 398 L HN 0.758 nan 8.230 nan 0.000 0.413 399 E N 1.571 121.685 120.200 -0.142 0.000 2.376 399 E HA 0.330 4.679 4.350 -0.001 0.000 0.266 399 E C -0.814 175.708 176.600 -0.130 0.000 1.009 399 E CA 0.018 56.348 56.400 -0.117 0.000 0.902 399 E CB 0.608 30.290 29.700 -0.030 0.000 0.972 399 E HN 0.710 nan 8.360 nan 0.000 0.439 400 T N 1.545 116.043 114.554 -0.094 0.000 2.940 400 T HA 0.390 4.739 4.350 -0.001 0.000 0.288 400 T C 0.422 175.073 174.700 -0.082 0.000 1.045 400 T CA -1.154 60.894 62.100 -0.086 0.000 1.018 400 T CB 0.989 69.860 68.868 0.004 0.000 1.151 400 T HN 0.367 nan 8.240 nan 0.000 0.529 401 M N 1.569 121.107 119.600 -0.104 0.000 2.255 401 M HA 0.222 4.701 4.480 -0.001 0.000 0.356 401 M C 1.582 177.802 176.300 -0.133 0.000 1.338 401 M CA 1.801 56.991 55.300 -0.183 0.000 0.962 401 M CB -0.718 31.691 32.600 -0.319 0.000 1.877 401 M HN 1.421 nan 8.290 nan 0.000 0.463 402 G N 1.972 110.687 108.800 -0.142 0.000 2.148 402 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.203 402 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.203 402 G C 0.706 175.568 174.900 -0.064 0.000 0.993 402 G CA 0.177 45.220 45.100 -0.095 0.000 0.661 402 G HN 1.639 nan 8.290 nan 0.000 0.518 403 G N -1.076 107.687 108.800 -0.062 0.000 2.198 403 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.257 403 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.257 403 G C 0.247 175.126 174.900 -0.036 0.000 1.042 403 G CA 0.799 45.875 45.100 -0.040 0.000 0.791 403 G HN 1.359 nan 8.290 nan 0.000 0.502 404 L N -0.895 120.305 121.223 -0.039 0.000 2.334 404 L HA 0.773 5.112 4.340 -0.001 0.000 0.270 404 L C 0.365 177.211 176.870 -0.039 0.000 1.018 404 L CA -1.451 53.370 54.840 -0.031 0.000 0.811 404 L CB 2.148 44.196 42.059 -0.018 0.000 1.271 404 L HN -0.059 nan 8.230 nan 0.000 0.443 405 V N 0.818 120.711 119.914 -0.034 0.000 2.409 405 V HA 0.298 4.418 4.120 -0.001 0.000 0.291 405 V C -0.434 175.650 176.094 -0.016 0.000 1.020 405 V CA -0.618 61.658 62.300 -0.041 0.000 0.848 405 V CB 1.474 33.265 31.823 -0.052 0.000 0.990 405 V HN 0.638 nan 8.190 nan 0.000 0.430 406 E N 4.373 124.571 120.200 -0.003 0.000 2.146 406 E HA 0.342 4.691 4.350 -0.001 0.000 0.282 406 E C -0.372 176.219 176.600 -0.015 0.000 0.989 406 E CA -0.361 56.058 56.400 0.031 0.000 0.799 406 E CB 0.818 30.604 29.700 0.142 0.000 1.088 406 E HN 0.538 nan 8.360 nan 0.000 0.397 407 K N 3.280 123.662 120.400 -0.031 0.000 2.322 407 K HA 0.162 4.481 4.320 -0.001 0.000 0.283 407 K C 0.146 176.673 176.600 -0.121 0.000 1.042 407 K CA -0.315 55.930 56.287 -0.069 0.000 0.958 407 K CB 1.381 33.856 32.500 -0.041 0.000 0.984 407 K HN 0.366 nan 8.250 nan 0.000 0.473 408 V N 3.474 123.239 119.914 -0.248 0.000 2.806 408 V HA 0.112 4.231 4.120 -0.001 0.000 0.239 408 V C 0.599 176.563 176.094 -0.218 0.000 1.113 408 V CA 0.458 62.548 62.300 -0.349 0.000 1.137 408 V CB 0.297 31.573 31.823 -0.911 0.000 0.865 408 V HN 0.617 nan 8.190 nan 0.000 0.482 409 I N 2.481 122.955 120.570 -0.161 0.000 2.382 409 I HA 0.375 4.545 4.170 -0.001 0.000 0.286 409 I C -2.721 173.388 176.117 -0.014 0.000 1.002 409 I CA -2.009 59.270 61.300 -0.036 0.000 1.135 409 I CB 1.978 40.006 38.000 0.048 0.000 1.288 409 I HN 0.115 nan 8.210 nan 0.000 0.448 410 P HA 0.087 nan 4.420 nan 0.000 0.271 410 P C -0.358 176.947 177.300 0.008 0.000 1.218 410 P CA -0.522 62.575 63.100 -0.005 0.000 0.780 410 P CB 0.520 32.215 31.700 -0.007 0.000 0.901 411 R N 3.324 123.829 120.500 0.009 0.000 2.538 411 R HA -0.155 4.184 4.340 -0.001 0.000 0.273 411 R C 0.370 176.676 176.300 0.009 0.000 0.967 411 R CA 0.663 56.770 56.100 0.012 0.000 1.101 411 R CB -0.596 29.710 30.300 0.010 0.000 0.908 411 R HN 0.520 nan 8.270 nan 0.000 0.411 412 N N 1.110 119.816 118.700 0.011 0.000 2.878 412 N HA -0.143 4.596 4.740 -0.001 0.000 0.247 412 N C -1.208 174.307 175.510 0.009 0.000 1.021 412 N CA 1.616 54.670 53.050 0.008 0.000 0.873 412 N CB -0.985 37.505 38.487 0.006 0.000 1.128 412 N HN 0.683 nan 8.380 nan 0.000 0.571 413 T N 1.265 115.827 114.554 0.012 0.000 2.851 413 T HA 0.197 4.547 4.350 -0.001 0.000 0.298 413 T C 0.603 175.312 174.700 0.015 0.000 0.977 413 T CA 0.173 62.281 62.100 0.014 0.000 1.126 413 T CB 1.038 69.916 68.868 0.018 0.000 0.916 413 T HN 0.012 nan 8.240 nan 0.000 0.529 414 T N 4.441 119.002 114.554 0.013 0.000 2.940 414 T HA 0.291 4.641 4.350 -0.001 0.000 0.309 414 T C 0.704 175.414 174.700 0.017 0.000 1.056 414 T CA -0.210 61.898 62.100 0.013 0.000 1.137 414 T CB -0.178 68.696 68.868 0.010 0.000 0.976 414 T HN 0.541 nan 8.240 nan 0.000 0.547 415 I N 1.667 122.247 120.570 0.016 0.000 2.607 415 I HA 0.698 4.868 4.170 -0.001 0.000 0.305 415 I C -2.491 173.635 176.117 0.015 0.000 0.995 415 I CA -3.067 58.245 61.300 0.019 0.000 1.148 415 I CB 1.661 39.673 38.000 0.020 0.000 1.323 415 I HN 0.328 nan 8.210 nan 0.000 0.461 416 P HA 0.330 nan 4.420 nan 0.000 0.278 416 P C -0.899 176.416 177.300 0.025 0.000 1.238 416 P CA -0.268 62.844 63.100 0.021 0.000 0.794 416 P CB 2.171 33.881 31.700 0.017 0.000 0.955 417 V N 0.555 120.490 119.914 0.035 0.000 3.178 417 V HA 0.800 4.919 4.120 -0.001 0.000 0.302 417 V C -1.777 174.351 176.094 0.057 0.000 1.262 417 V CA -0.766 61.558 62.300 0.040 0.000 1.030 417 V CB 2.123 33.970 31.823 0.040 0.000 1.074 417 V HN 0.880 nan 8.190 nan 0.000 0.438 418 A N 5.193 128.047 122.820 0.057 0.000 2.486 418 A HA 1.047 5.366 4.320 -0.001 0.000 0.300 418 A C -1.173 176.451 177.584 0.068 0.000 1.048 418 A CA -0.782 51.302 52.037 0.079 0.000 0.696 418 A CB 2.079 21.122 19.000 0.070 0.000 1.278 418 A HN 0.704 nan 8.150 nan 0.000 0.405 419 R N -0.047 120.504 120.500 0.086 0.000 2.740 419 R HA 0.832 5.171 4.340 -0.001 0.000 0.273 419 R C -0.834 175.504 176.300 0.065 0.000 0.998 419 R CA -0.320 55.808 56.100 0.047 0.000 0.900 419 R CB 2.127 32.431 30.300 0.006 0.000 1.223 419 R HN 1.195 nan 8.270 nan 0.000 0.466 420 A N 1.134 123.980 122.820 0.043 0.000 2.423 420 A HA 0.746 5.065 4.320 -0.001 0.000 0.304 420 A C -1.162 176.435 177.584 0.022 0.000 1.104 420 A CA -0.506 51.573 52.037 0.069 0.000 0.757 420 A CB 2.275 21.322 19.000 0.079 0.000 1.313 420 A HN 0.574 nan 8.150 nan 0.000 0.423 421 Q N 0.043 119.876 119.800 0.054 0.000 2.456 421 Q HA 0.549 4.888 4.340 -0.001 0.000 0.284 421 Q C -2.011 173.876 176.000 -0.188 0.000 1.061 421 Q CA -0.494 55.249 55.803 -0.099 0.000 0.799 421 Q CB 2.210 30.869 28.738 -0.131 0.000 1.445 421 Q HN 0.679 nan 8.270 nan 0.000 0.411 422 D N 1.202 121.310 120.400 -0.487 0.000 2.252 422 D HA 0.635 5.274 4.640 -0.001 0.000 0.245 422 D C -1.154 174.670 176.300 -0.794 0.000 1.009 422 D CA 0.136 53.933 54.000 -0.338 0.000 0.870 422 D CB 1.027 41.805 40.800 -0.037 0.000 1.251 422 D HN 0.345 nan 8.370 nan 0.000 0.460 423 F N -0.690 119.284 119.950 0.040 0.000 2.715 423 F HA 0.616 5.142 4.527 -0.002 0.000 0.318 423 F C 0.449 176.253 175.800 0.005 0.000 1.141 423 F CA -0.721 57.286 58.000 0.013 0.000 0.950 423 F CB 2.145 41.163 39.000 0.029 0.000 1.374 423 F HN 0.121 nan 8.300 nan 0.000 0.477 424 T N -0.964 113.728 114.554 0.231 0.000 2.681 424 T HA 0.565 4.914 4.350 -0.001 0.000 0.296 424 T C -0.999 173.788 174.700 0.146 0.000 1.157 424 T CA -0.362 61.817 62.100 0.132 0.000 1.025 424 T CB 1.304 70.194 68.868 0.038 0.000 1.441 424 T HN 0.805 nan 8.240 nan 0.000 0.504 425 T N -0.157 114.465 114.554 0.113 0.000 2.902 425 T HA 0.524 4.874 4.350 -0.001 0.000 0.280 425 T C 0.314 175.115 174.700 0.167 0.000 0.992 425 T CA -0.485 61.690 62.100 0.125 0.000 1.015 425 T CB 0.937 69.855 68.868 0.083 0.000 1.044 425 T HN 0.443 nan 8.240 nan 0.000 0.520 426 F N 0.787 120.745 119.950 0.014 0.000 2.653 426 F HA 0.454 4.980 4.527 -0.002 0.000 0.288 426 F C 1.010 176.813 175.800 0.005 0.000 1.121 426 F CA 0.371 58.376 58.000 0.008 0.000 1.384 426 F CB -0.191 38.810 39.000 0.001 0.000 1.115 426 F HN 0.840 nan 8.300 nan 0.000 0.599 427 K N 0.368 120.798 120.400 0.049 0.000 2.435 427 K HA 0.482 4.802 4.320 -0.001 0.000 0.251 427 K C -1.019 175.580 176.600 -0.002 0.000 0.954 427 K CA -0.717 55.560 56.287 -0.016 0.000 0.820 427 K CB 0.083 32.613 32.500 0.050 0.000 1.292 427 K HN -0.053 nan 8.250 nan 0.000 0.436 428 D N 0.935 121.328 120.400 -0.012 0.000 2.525 428 D HA 0.307 4.946 4.640 -0.001 0.000 0.235 428 D C 1.425 177.738 176.300 0.021 0.000 1.137 428 D CA 2.249 56.253 54.000 0.005 0.000 0.868 428 D CB 0.719 41.529 40.800 0.017 0.000 1.180 428 D HN 1.176 nan 8.370 nan 0.000 0.465 429 G N 2.413 111.226 108.800 0.022 0.000 2.168 429 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.263 429 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.263 429 G C 0.465 175.383 174.900 0.030 0.000 0.977 429 G CA 0.547 45.663 45.100 0.026 0.000 0.659 429 G HN 0.663 nan 8.290 nan 0.000 0.533 430 Q N 0.732 120.553 119.800 0.034 0.000 2.262 430 Q HA 0.318 4.658 4.340 -0.001 0.000 0.298 430 Q C 1.664 177.685 176.000 0.035 0.000 1.083 430 Q CA 1.192 57.019 55.803 0.039 0.000 0.962 430 Q CB 0.275 29.045 28.738 0.055 0.000 1.104 430 Q HN 0.570 nan 8.270 nan 0.000 0.376 431 T N 0.141 114.713 114.554 0.030 0.000 3.010 431 T HA 0.538 4.887 4.350 -0.001 0.000 0.257 431 T C 0.095 174.810 174.700 0.025 0.000 1.020 431 T CA 0.125 62.242 62.100 0.028 0.000 0.938 431 T CB 0.688 69.571 68.868 0.025 0.000 1.049 431 T HN 0.485 nan 8.240 nan 0.000 0.522 432 A N 1.147 123.979 122.820 0.020 0.000 2.454 432 A HA 0.868 5.187 4.320 -0.001 0.000 0.302 432 A C -1.049 176.532 177.584 -0.004 0.000 1.079 432 A CA -1.053 50.989 52.037 0.008 0.000 0.731 432 A CB 1.912 20.913 19.000 0.001 0.000 1.299 432 A HN 0.438 nan 8.150 nan 0.000 0.413 433 M N 1.308 120.890 119.600 -0.030 0.000 2.378 433 M HA 0.476 4.955 4.480 -0.001 0.000 0.289 433 M C -0.744 175.481 176.300 -0.125 0.000 1.136 433 M CA -0.323 54.941 55.300 -0.061 0.000 0.917 433 M CB 2.168 34.740 32.600 -0.047 0.000 1.669 433 M HN 0.763 nan 8.290 nan 0.000 0.461 434 S N 4.831 120.449 115.700 -0.136 0.000 2.465 434 S HA 0.485 4.954 4.470 -0.001 0.000 0.279 434 S C -0.591 173.860 174.600 -0.248 0.000 1.201 434 S CA -0.693 57.398 58.200 -0.181 0.000 1.053 434 S CB 0.131 63.255 63.200 -0.127 0.000 0.953 434 S HN 0.543 nan 8.310 nan 0.000 0.488 435 I N 6.495 126.812 120.570 -0.421 0.000 2.306 435 I HA 0.231 4.400 4.170 -0.001 0.000 0.288 435 I C 0.319 176.297 176.117 -0.231 0.000 1.036 435 I CA -0.193 60.822 61.300 -0.474 0.000 1.221 435 I CB 0.367 37.761 38.000 -1.011 0.000 1.385 435 I HN 0.786 nan 8.210 nan 0.000 0.472 436 H N 6.081 125.048 119.070 -0.173 0.000 2.718 436 H HA 0.484 5.039 4.556 -0.001 0.000 0.295 436 H C -1.206 174.120 175.328 -0.004 0.000 1.051 436 H CA -0.642 55.362 56.048 -0.073 0.000 1.260 436 H CB 1.498 31.215 29.762 -0.075 0.000 1.403 436 H HN 0.303 nan 8.280 nan 0.000 0.488 437 V N 7.296 127.292 119.914 0.137 0.000 2.455 437 V HA 0.149 4.269 4.120 -0.001 0.000 0.273 437 V C 0.333 176.427 176.094 -0.000 0.000 1.045 437 V CA -0.009 62.337 62.300 0.076 0.000 0.976 437 V CB 0.740 32.569 31.823 0.011 0.000 0.993 437 V HN 0.730 nan 8.190 nan 0.000 0.475 438 M N 4.312 123.908 119.600 -0.008 0.000 2.690 438 M HA 0.609 5.088 4.480 -0.001 0.000 0.302 438 M C -0.854 175.466 176.300 0.034 0.000 1.234 438 M CA -0.691 54.580 55.300 -0.049 0.000 0.853 438 M CB 2.225 34.735 32.600 -0.149 0.000 1.748 438 M HN 0.630 nan 8.290 nan 0.000 0.469 439 Q N 0.151 119.961 119.800 0.017 0.000 2.323 439 Q HA 0.692 5.031 4.340 -0.001 0.000 0.271 439 Q C -0.964 175.045 176.000 0.015 0.000 1.048 439 Q CA -0.184 55.638 55.803 0.033 0.000 0.792 439 Q CB 2.531 31.292 28.738 0.038 0.000 1.280 439 Q HN 1.056 nan 8.270 nan 0.000 0.441 440 G N 2.078 110.888 108.800 0.016 0.000 2.369 440 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.307 440 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.307 440 G C -0.640 174.265 174.900 0.009 0.000 1.327 440 G CA -0.484 44.622 45.100 0.011 0.000 0.963 440 G HN 0.512 nan 8.290 nan 0.000 0.590 441 E N -0.310 119.896 120.200 0.011 0.000 2.447 441 E HA 0.139 4.488 4.350 -0.001 0.000 0.204 441 E C 1.438 178.046 176.600 0.013 0.000 0.977 441 E CA 0.188 56.596 56.400 0.013 0.000 0.950 441 E CB 0.512 30.224 29.700 0.020 0.000 0.975 441 E HN 0.485 nan 8.360 nan 0.000 0.496 442 R N 0.927 121.433 120.500 0.011 0.000 2.580 442 R HA 0.178 4.517 4.340 -0.001 0.000 0.267 442 R C 1.142 177.441 176.300 -0.002 0.000 1.125 442 R CA -0.286 55.821 56.100 0.011 0.000 1.188 442 R CB 0.626 30.930 30.300 0.006 0.000 1.155 442 R HN -0.093 nan 8.270 nan 0.000 0.586 443 E N 0.526 120.725 120.200 -0.003 0.000 2.276 443 E HA 0.082 4.431 4.350 -0.001 0.000 0.193 443 E C 0.286 176.876 176.600 -0.018 0.000 0.983 443 E CA 0.530 56.926 56.400 -0.006 0.000 0.861 443 E CB 0.191 29.892 29.700 0.001 0.000 0.817 443 E HN 0.353 nan 8.360 nan 0.000 0.485 444 L N 0.577 121.785 121.223 -0.024 0.000 2.343 444 L HA 0.226 4.565 4.340 -0.001 0.000 0.275 444 L C 1.721 178.570 176.870 -0.035 0.000 1.056 444 L CA -0.556 54.266 54.840 -0.030 0.000 0.804 444 L CB 1.573 43.612 42.059 -0.033 0.000 1.203 444 L HN -0.268 nan 8.230 nan 0.000 0.440 445 V N 1.626 121.519 119.914 -0.035 0.000 2.324 445 V HA -0.300 3.819 4.120 -0.001 0.000 0.250 445 V C 2.462 178.544 176.094 -0.020 0.000 1.060 445 V CA 2.454 64.732 62.300 -0.036 0.000 1.042 445 V CB -0.749 31.069 31.823 -0.008 0.000 0.650 445 V HN 1.066 nan 8.190 nan 0.000 0.450 446 Q N -0.578 119.212 119.800 -0.018 0.000 2.364 446 Q HA -0.176 4.163 4.340 -0.001 0.000 0.207 446 Q C 0.880 176.862 176.000 -0.030 0.000 0.970 446 Q CA 1.617 57.409 55.803 -0.017 0.000 0.888 446 Q CB -0.263 28.460 28.738 -0.025 0.000 0.951 446 Q HN 0.565 nan 8.270 nan 0.000 0.469 447 D N 0.099 120.475 120.400 -0.040 0.000 2.340 447 D HA 0.163 4.802 4.640 -0.001 0.000 0.217 447 D C -0.115 176.168 176.300 -0.028 0.000 1.081 447 D CA -0.015 53.957 54.000 -0.046 0.000 0.842 447 D CB 0.338 41.098 40.800 -0.067 0.000 0.934 447 D HN 0.199 nan 8.370 nan 0.000 0.511 448 C N 0.297 119.583 119.300 -0.025 0.000 2.630 448 C HA 0.504 4.963 4.460 -0.001 0.000 0.346 448 C C 0.534 175.518 174.990 -0.010 0.000 1.245 448 C CA -1.106 57.900 59.018 -0.020 0.000 1.804 448 C CB 2.158 29.875 27.740 -0.038 0.000 2.279 448 C HN 0.136 nan 8.230 nan 0.000 0.498 449 R N 1.066 121.566 120.500 -0.000 0.000 2.221 449 R HA 0.356 4.695 4.340 -0.001 0.000 0.327 449 R C -0.084 176.228 176.300 0.020 0.000 1.033 449 R CA 0.274 56.384 56.100 0.017 0.000 0.887 449 R CB 0.765 31.081 30.300 0.026 0.000 1.057 449 R HN 0.801 nan 8.270 nan 0.000 0.455 450 S N 4.610 120.345 115.700 0.058 0.000 2.465 450 S HA 0.124 4.594 4.470 -0.001 0.000 0.280 450 S C 1.103 175.768 174.600 0.109 0.000 1.232 450 S CA -0.555 57.723 58.200 0.129 0.000 1.066 450 S CB 0.397 63.761 63.200 0.273 0.000 0.929 450 S HN 0.723 nan 8.310 nan 0.000 0.494 451 L N 4.050 125.331 121.223 0.097 0.000 2.200 451 L HA 0.470 4.809 4.340 -0.001 0.000 0.200 451 L C 0.986 177.909 176.870 0.089 0.000 1.072 451 L CA 0.405 55.291 54.840 0.076 0.000 0.787 451 L CB -0.311 41.777 42.059 0.048 0.000 0.957 451 L HN 0.754 nan 8.230 nan 0.000 0.459 452 A N -0.406 122.497 122.820 0.137 0.000 2.586 452 A HA 0.681 5.000 4.320 -0.001 0.000 0.291 452 A C -1.332 176.370 177.584 0.196 0.000 1.062 452 A CA -0.526 51.590 52.037 0.130 0.000 0.666 452 A CB 1.686 20.738 19.000 0.086 0.000 1.281 452 A HN 0.063 nan 8.150 nan 0.000 0.421 453 R N 0.044 120.632 120.500 0.147 0.000 2.651 453 R HA 0.776 5.116 4.340 -0.001 0.000 0.278 453 R C -1.605 174.824 176.300 0.214 0.000 1.010 453 R CA -0.526 55.640 56.100 0.110 0.000 0.896 453 R CB 1.480 31.724 30.300 -0.094 0.000 1.211 453 R HN 1.263 nan 8.270 nan 0.000 0.456 454 F N 0.422 120.355 119.950 -0.027 0.000 2.745 454 F HA 0.882 5.408 4.527 -0.001 0.000 0.316 454 F C -1.761 174.026 175.800 -0.022 0.000 1.155 454 F CA -1.127 56.857 58.000 -0.028 0.000 0.937 454 F CB 1.346 40.330 39.000 -0.026 0.000 1.361 454 F HN 0.541 nan 8.300 nan 0.000 0.472 455 A N 1.537 124.379 122.820 0.037 0.000 2.374 455 A HA 0.743 5.063 4.320 -0.001 0.000 0.317 455 A C -1.899 175.695 177.584 0.018 0.000 1.094 455 A CA -0.816 51.167 52.037 -0.090 0.000 0.765 455 A CB 1.585 20.566 19.000 -0.030 0.000 1.268 455 A HN 1.018 nan 8.150 nan 0.000 0.438 456 L N 1.812 123.003 121.223 -0.053 0.000 2.276 456 L HA 0.656 4.995 4.340 -0.001 0.000 0.286 456 L C 0.164 177.051 176.870 0.028 0.000 1.061 456 L CA 0.320 55.181 54.840 0.034 0.000 0.807 456 L CB 0.494 42.563 42.059 0.016 0.000 1.177 456 L HN 0.798 nan 8.230 nan 0.000 0.429 457 R N 2.812 123.341 120.500 0.048 0.000 2.912 457 R HA 0.700 5.039 4.340 -0.001 0.000 0.262 457 R C 0.304 176.627 176.300 0.038 0.000 1.057 457 R CA -0.549 55.572 56.100 0.036 0.000 0.981 457 R CB 1.683 32.004 30.300 0.035 0.000 1.201 457 R HN 0.846 nan 8.270 nan 0.000 0.484 458 G N 0.802 109.622 108.800 0.032 0.000 2.136 458 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.242 458 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.242 458 G C 0.077 174.998 174.900 0.034 0.000 0.989 458 G CA -0.195 44.924 45.100 0.032 0.000 0.682 458 G HN 0.422 nan 8.290 nan 0.000 0.522 459 I N 2.299 122.891 120.570 0.037 0.000 2.618 459 I HA 0.193 4.362 4.170 -0.001 0.000 0.284 459 I C -1.345 174.794 176.117 0.037 0.000 1.146 459 I CA -1.710 59.615 61.300 0.042 0.000 1.425 459 I CB 0.602 38.629 38.000 0.046 0.000 1.383 459 I HN -0.072 nan 8.210 nan 0.000 0.562 460 P HA 0.025 nan 4.420 nan 0.000 0.266 460 P C -0.701 176.618 177.300 0.032 0.000 1.195 460 P CA -0.292 62.827 63.100 0.032 0.000 0.768 460 P CB 0.488 32.207 31.700 0.032 0.000 0.838 461 A N 4.267 127.104 122.820 0.027 0.000 2.444 461 A HA 0.472 4.791 4.320 -0.001 0.000 0.273 461 A C -0.171 177.428 177.584 0.024 0.000 1.136 461 A CA 0.211 52.264 52.037 0.026 0.000 0.799 461 A CB -0.820 18.194 19.000 0.023 0.000 1.081 461 A HN 0.528 nan 8.150 nan 0.000 0.509 462 L N 2.691 123.929 121.223 0.025 0.000 2.403 462 L HA 0.469 4.808 4.340 -0.001 0.000 0.253 462 L C -2.522 174.357 176.870 0.015 0.000 1.045 462 L CA -2.372 52.480 54.840 0.021 0.000 0.845 462 L CB 2.412 44.487 42.059 0.026 0.000 1.447 462 L HN 0.358 nan 8.230 nan 0.000 0.411 463 P HA 0.067 nan 4.420 nan 0.000 0.268 463 P C -0.810 176.484 177.300 -0.011 0.000 1.208 463 P CA -0.257 62.840 63.100 -0.004 0.000 0.777 463 P CB 0.455 32.149 31.700 -0.010 0.000 0.875 464 A N 2.387 125.188 122.820 -0.031 0.000 2.567 464 A HA 0.378 4.697 4.320 -0.001 0.000 0.240 464 A C 1.548 179.105 177.584 -0.044 0.000 1.053 464 A CA 0.821 52.827 52.037 -0.052 0.000 0.755 464 A CB -1.507 17.417 19.000 -0.126 0.000 0.978 464 A HN 0.904 nan 8.150 nan 0.000 0.507 465 G N 1.307 110.097 108.800 -0.017 0.000 2.179 465 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.260 465 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.260 465 G C 1.129 176.024 174.900 -0.007 0.000 0.977 465 G CA 0.986 46.079 45.100 -0.011 0.000 0.641 465 G HN 1.842 nan 8.290 nan 0.000 0.533 466 G N 0.099 108.902 108.800 0.006 0.000 2.545 466 G HA2 0.536 4.495 3.960 -0.001 0.000 0.212 466 G HA3 0.536 4.495 3.960 -0.001 0.000 0.212 466 G C 0.977 175.901 174.900 0.040 0.000 1.144 466 G CA 1.156 46.265 45.100 0.014 0.000 0.813 466 G HN 1.654 nan 8.290 nan 0.000 0.531 467 A N 0.056 122.908 122.820 0.054 0.000 2.401 467 A HA 0.522 4.841 4.320 -0.001 0.000 0.259 467 A C -0.689 176.974 177.584 0.131 0.000 1.103 467 A CA -0.364 51.726 52.037 0.088 0.000 0.789 467 A CB -0.030 19.018 19.000 0.080 0.000 1.035 467 A HN 0.509 nan 8.150 nan 0.000 0.491 468 H N 1.788 120.884 119.070 0.044 0.000 2.541 468 H HA 0.542 5.097 4.556 -0.001 0.000 0.316 468 H C -1.264 174.104 175.328 0.066 0.000 1.043 468 H CA -0.809 55.268 56.048 0.047 0.000 1.232 468 H CB 0.498 30.277 29.762 0.029 0.000 1.406 468 H HN 0.500 nan 8.280 nan 0.000 0.469 469 I N 4.820 125.605 120.570 0.359 0.000 2.377 469 I HA 0.255 4.424 4.170 -0.001 0.000 0.293 469 I C -0.065 176.249 176.117 0.329 0.000 0.987 469 I CA -0.293 61.178 61.300 0.285 0.000 1.185 469 I CB 1.530 39.671 38.000 0.235 0.000 1.341 469 I HN 0.548 nan 8.210 nan 0.000 0.455 470 R N 5.348 125.983 120.500 0.227 0.000 2.338 470 R HA 0.756 5.096 4.340 -0.001 0.000 0.317 470 R C -1.683 174.765 176.300 0.246 0.000 0.968 470 R CA -0.531 55.696 56.100 0.212 0.000 0.849 470 R CB 1.258 31.622 30.300 0.108 0.000 1.128 470 R HN 0.452 nan 8.270 nan 0.000 0.448 471 V N 4.000 124.113 119.914 0.332 0.000 2.370 471 V HA 0.343 4.462 4.120 -0.001 0.000 0.283 471 V C -0.261 176.036 176.094 0.339 0.000 1.023 471 V CA -0.600 61.904 62.300 0.340 0.000 0.857 471 V CB 1.729 33.782 31.823 0.383 0.000 0.985 471 V HN 0.828 nan 8.190 nan 0.000 0.443 472 T N 5.803 120.545 114.554 0.313 0.000 2.794 472 T HA 0.625 4.974 4.350 -0.001 0.000 0.280 472 T C -0.690 174.269 174.700 0.431 0.000 0.987 472 T CA -0.123 62.156 62.100 0.298 0.000 0.993 472 T CB 0.616 69.592 68.868 0.179 0.000 0.939 472 T HN 0.272 nan 8.240 nan 0.000 0.449 473 F N 2.612 122.611 119.950 0.083 0.000 2.436 473 F HA 0.487 5.013 4.527 -0.002 0.000 0.340 473 F C 0.465 176.294 175.800 0.048 0.000 1.113 473 F CA -1.267 56.774 58.000 0.069 0.000 1.022 473 F CB 1.709 40.748 39.000 0.065 0.000 1.128 473 F HN 0.416 nan 8.300 nan 0.000 0.466 474 Q N 3.019 122.915 119.800 0.160 0.000 2.321 474 Q HA 0.685 5.024 4.340 -0.001 0.000 0.270 474 Q C -2.161 173.878 176.000 0.064 0.000 1.032 474 Q CA -0.587 55.274 55.803 0.097 0.000 0.784 474 Q CB 2.242 31.013 28.738 0.055 0.000 1.264 474 Q HN 0.513 nan 8.270 nan 0.000 0.448 475 V N 4.522 124.474 119.914 0.064 0.000 2.444 475 V HA 0.227 4.346 4.120 -0.001 0.000 0.294 475 V C -0.292 175.819 176.094 0.029 0.000 1.022 475 V CA -0.785 61.540 62.300 0.042 0.000 0.850 475 V CB 1.489 33.343 31.823 0.052 0.000 0.992 475 V HN 0.944 nan 8.190 nan 0.000 0.426 476 D N 4.569 124.979 120.400 0.016 0.000 2.411 476 D HA 0.377 5.016 4.640 -0.001 0.000 0.251 476 D C 1.233 177.539 176.300 0.011 0.000 1.201 476 D CA -0.010 53.997 54.000 0.012 0.000 0.996 476 D CB 1.603 42.406 40.800 0.005 0.000 1.101 476 D HN 0.445 nan 8.370 nan 0.000 0.504 477 A N 0.149 122.974 122.820 0.008 0.000 2.070 477 A HA -0.154 4.165 4.320 -0.001 0.000 0.220 477 A C 1.320 178.907 177.584 0.004 0.000 1.159 477 A CA 1.352 53.394 52.037 0.007 0.000 0.656 477 A CB -0.486 18.517 19.000 0.006 0.000 0.800 477 A HN 0.578 nan 8.150 nan 0.000 0.453 478 D N -1.270 119.132 120.400 0.003 0.000 2.340 478 D HA 0.255 4.895 4.640 -0.001 0.000 0.220 478 D C 1.356 177.656 176.300 0.001 0.000 1.039 478 D CA 0.982 54.982 54.000 0.001 0.000 0.866 478 D CB 0.066 40.865 40.800 -0.001 0.000 0.913 478 D HN 0.581 nan 8.370 nan 0.000 0.523 479 G N 1.210 110.012 108.800 0.003 0.000 2.179 479 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 479 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 479 G C 0.226 175.126 174.900 0.001 0.000 0.977 479 G CA 0.129 45.231 45.100 0.004 0.000 0.641 479 G HN 0.356 nan 8.290 nan 0.000 0.533 480 L N 0.840 122.061 121.223 -0.003 0.000 2.455 480 L HA 0.648 4.987 4.340 -0.001 0.000 0.272 480 L C 0.329 177.190 176.870 -0.014 0.000 1.174 480 L CA -0.498 54.335 54.840 -0.012 0.000 0.869 480 L CB 0.840 42.891 42.059 -0.015 0.000 1.130 480 L HN 0.302 nan 8.230 nan 0.000 0.474 481 L N 5.204 126.410 121.223 -0.028 0.000 2.287 481 L HA 0.545 4.884 4.340 -0.001 0.000 0.287 481 L C -0.476 176.345 176.870 -0.082 0.000 1.022 481 L CA 0.387 55.200 54.840 -0.046 0.000 0.814 481 L CB 1.241 43.265 42.059 -0.057 0.000 1.217 481 L HN 0.709 nan 8.230 nan 0.000 0.420 482 S N 3.983 119.635 115.700 -0.080 0.000 2.472 482 S HA 0.805 5.274 4.470 -0.001 0.000 0.303 482 S C -0.751 173.765 174.600 -0.140 0.000 1.099 482 S CA -0.634 57.503 58.200 -0.106 0.000 1.077 482 S CB 1.809 64.972 63.200 -0.062 0.000 1.031 482 S HN 0.423 nan 8.310 nan 0.000 0.487 483 V N 2.774 122.581 119.914 -0.179 0.000 2.588 483 V HA 0.598 4.718 4.120 -0.001 0.000 0.304 483 V C -0.292 175.822 176.094 0.033 0.000 1.042 483 V CA -0.554 61.664 62.300 -0.137 0.000 0.877 483 V CB 2.034 33.692 31.823 -0.274 0.000 0.996 483 V HN 0.926 nan 8.190 nan 0.000 0.425 484 T N 3.683 118.324 114.554 0.146 0.000 2.848 484 T HA 0.759 5.108 4.350 -0.001 0.000 0.285 484 T C -0.237 174.615 174.700 0.253 0.000 0.995 484 T CA -0.361 61.846 62.100 0.179 0.000 0.970 484 T CB 1.763 70.692 68.868 0.102 0.000 0.976 484 T HN 0.944 nan 8.240 nan 0.000 0.441 485 A N 3.849 126.839 122.820 0.284 0.000 2.330 485 A HA 0.910 5.229 4.320 -0.001 0.000 0.327 485 A C -0.550 177.128 177.584 0.158 0.000 1.155 485 A CA -0.783 51.378 52.037 0.206 0.000 0.803 485 A CB 1.089 20.170 19.000 0.136 0.000 1.208 485 A HN 0.874 nan 8.150 nan 0.000 0.477 486 M N 2.056 121.735 119.600 0.132 0.000 2.421 486 M HA 0.414 4.893 4.480 -0.001 0.000 0.287 486 M C -1.456 174.897 176.300 0.088 0.000 1.183 486 M CA -0.390 54.968 55.300 0.097 0.000 0.916 486 M CB 1.935 34.581 32.600 0.077 0.000 1.701 486 M HN 0.791 nan 8.290 nan 0.000 0.470 487 E N 3.455 123.697 120.200 0.070 0.000 2.214 487 E HA 0.242 4.591 4.350 -0.001 0.000 0.274 487 E C -0.486 176.133 176.600 0.032 0.000 0.977 487 E CA -0.076 56.366 56.400 0.069 0.000 0.827 487 E CB 2.152 31.894 29.700 0.070 0.000 1.130 487 E HN 0.898 nan 8.360 nan 0.000 0.394 488 K N 1.912 122.321 120.400 0.016 0.000 2.001 488 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 488 K C 1.752 178.346 176.600 -0.010 0.000 1.048 488 K CA 1.912 58.176 56.287 -0.039 0.000 0.932 488 K CB -0.143 32.297 32.500 -0.099 0.000 0.715 488 K HN 0.449 nan 8.250 nan 0.000 0.437 489 S N -0.721 114.988 115.700 0.015 0.000 2.428 489 S HA -0.086 4.383 4.470 -0.001 0.000 0.230 489 S C 1.814 176.423 174.600 0.015 0.000 1.014 489 S CA 1.303 59.513 58.200 0.016 0.000 0.957 489 S CB -0.230 62.986 63.200 0.027 0.000 0.784 489 S HN 0.557 nan 8.310 nan 0.000 0.499 490 T N -4.156 110.409 114.554 0.019 0.000 2.959 490 T HA 0.541 4.890 4.350 -0.001 0.000 0.254 490 T C 1.608 176.319 174.700 0.018 0.000 1.003 490 T CA 0.635 62.746 62.100 0.019 0.000 0.950 490 T CB 0.045 68.927 68.868 0.023 0.000 1.090 490 T HN 1.151 nan 8.240 nan 0.000 0.503 491 G N 1.293 110.104 108.800 0.018 0.000 2.184 491 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.264 491 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.264 491 G C 0.285 175.203 174.900 0.029 0.000 0.975 491 G CA 0.134 45.246 45.100 0.019 0.000 0.642 491 G HN 0.968 nan 8.290 nan 0.000 0.536 492 V N 1.410 121.344 119.914 0.034 0.000 2.814 492 V HA 0.473 4.592 4.120 -0.001 0.000 0.307 492 V C 0.529 176.656 176.094 0.054 0.000 1.089 492 V CA 1.314 63.639 62.300 0.041 0.000 1.212 492 V CB 0.988 32.836 31.823 0.041 0.000 0.912 492 V HN 0.827 nan 8.190 nan 0.000 0.497 493 E N 5.515 125.750 120.200 0.059 0.000 2.413 493 E HA 0.844 5.193 4.350 -0.001 0.000 0.277 493 E C -1.211 175.446 176.600 0.095 0.000 0.958 493 E CA -0.968 55.480 56.400 0.080 0.000 0.779 493 E CB 2.173 31.913 29.700 0.067 0.000 1.278 493 E HN 0.901 nan 8.360 nan 0.000 0.456 494 A N 0.985 123.897 122.820 0.152 0.000 2.515 494 A HA 0.795 5.114 4.320 -0.001 0.000 0.298 494 A C -0.976 176.700 177.584 0.154 0.000 1.059 494 A CA -0.289 51.856 52.037 0.181 0.000 0.698 494 A CB 1.907 21.096 19.000 0.316 0.000 1.289 494 A HN 0.928 nan 8.150 nan 0.000 0.404 495 S N 0.148 115.750 115.700 -0.163 0.000 2.570 495 S HA 0.840 5.309 4.470 -0.001 0.000 0.270 495 S C -0.693 173.490 174.600 -0.695 0.000 1.149 495 S CA -0.350 57.610 58.200 -0.400 0.000 0.837 495 S CB 1.035 64.135 63.200 -0.165 0.000 1.124 495 S HN 1.853 nan 8.310 nan 0.000 0.465 496 I N -1.575 118.539 120.570 -0.760 0.000 2.934 496 I HA 0.688 4.857 4.170 -0.001 0.000 0.306 496 I C -1.248 174.692 176.117 -0.296 0.000 1.110 496 I CA -1.077 59.907 61.300 -0.527 0.000 1.019 496 I CB 2.162 39.786 38.000 -0.627 0.000 1.227 496 I HN 0.662 nan 8.210 nan 0.000 0.434 497 Q N 2.692 122.373 119.800 -0.198 0.000 2.353 497 Q HA 0.669 5.009 4.340 -0.001 0.000 0.268 497 Q C -1.476 174.463 176.000 -0.102 0.000 1.045 497 Q CA -1.049 54.674 55.803 -0.132 0.000 0.811 497 Q CB 3.344 32.025 28.738 -0.095 0.000 1.305 497 Q HN 0.590 nan 8.270 nan 0.000 0.447 498 V N 1.983 121.848 119.914 -0.080 0.000 2.350 498 V HA 0.389 4.508 4.120 -0.001 0.000 0.285 498 V C 0.253 176.327 176.094 -0.033 0.000 1.014 498 V CA -0.827 61.441 62.300 -0.052 0.000 0.831 498 V CB 0.811 32.608 31.823 -0.044 0.000 1.000 498 V HN 0.795 nan 8.190 nan 0.000 0.433 499 K N 5.843 126.228 120.400 -0.023 0.000 2.436 499 K HA 0.401 4.720 4.320 -0.001 0.000 0.275 499 K C -2.306 174.293 176.600 -0.002 0.000 0.999 499 K CA -1.030 55.250 56.287 -0.012 0.000 0.980 499 K CB -0.723 31.772 32.500 -0.008 0.000 0.919 499 K HN 0.617 nan 8.250 nan 0.000 0.484 500 P HA 0.121 nan 4.420 nan 0.000 0.264 500 P C -0.357 176.953 177.300 0.015 0.000 1.193 500 P CA 0.080 63.183 63.100 0.004 0.000 0.763 500 P CB 0.747 32.446 31.700 -0.000 0.000 0.810 501 S N 1.926 117.643 115.700 0.027 0.000 2.903 501 S HA 0.366 4.835 4.470 -0.001 0.000 0.314 501 S C -0.805 173.843 174.600 0.081 0.000 1.177 501 S CA -0.916 57.319 58.200 0.059 0.000 0.859 501 S CB 0.056 63.297 63.200 0.068 0.000 1.265 501 S HN 0.311 nan 8.310 nan 0.000 0.584 502 Y N 2.563 122.865 120.300 0.002 0.000 2.867 502 Y HA 0.284 4.833 4.550 -0.001 0.000 0.367 502 Y C 1.061 176.964 175.900 0.006 0.000 1.310 502 Y CA 0.948 59.050 58.100 0.004 0.000 1.655 502 Y CB -0.655 37.807 38.460 0.003 0.000 1.181 502 Y HN 0.934 nan 8.280 nan 0.000 0.533 503 G N 5.773 114.285 108.800 -0.480 0.000 2.683 503 G HA2 0.260 4.219 3.960 -0.001 0.000 0.260 503 G HA3 0.260 4.219 3.960 -0.001 0.000 0.260 503 G C -0.757 173.966 174.900 -0.295 0.000 1.238 503 G CA -0.838 44.078 45.100 -0.307 0.000 0.934 503 G HN 0.735 nan 8.290 nan 0.000 0.534 504 L N -0.054 121.082 121.223 -0.146 0.000 2.334 504 L HA 0.315 4.654 4.340 -0.001 0.000 0.277 504 L C 1.358 178.156 176.870 -0.119 0.000 1.075 504 L CA -0.574 54.209 54.840 -0.096 0.000 0.804 504 L CB 1.584 43.623 42.059 -0.034 0.000 1.174 504 L HN 0.657 nan 8.230 nan 0.000 0.438 505 T N -0.808 113.689 114.554 -0.094 0.000 2.903 505 T HA -0.047 4.302 4.350 -0.001 0.000 0.314 505 T C 0.894 175.571 174.700 -0.039 0.000 1.078 505 T CA -0.310 61.750 62.100 -0.066 0.000 1.114 505 T CB 0.542 69.393 68.868 -0.029 0.000 0.987 505 T HN 0.631 nan 8.240 nan 0.000 0.548 506 D N 1.387 121.768 120.400 -0.032 0.000 2.218 506 D HA -0.071 4.568 4.640 -0.001 0.000 0.204 506 D C 2.266 178.561 176.300 -0.008 0.000 0.976 506 D CA 1.736 55.724 54.000 -0.019 0.000 0.853 506 D CB -0.273 40.517 40.800 -0.017 0.000 0.939 506 D HN 0.667 nan 8.370 nan 0.000 0.481 507 S N -0.302 115.396 115.700 -0.004 0.000 2.425 507 S HA -0.061 4.408 4.470 -0.001 0.000 0.225 507 S C 2.034 176.640 174.600 0.009 0.000 1.024 507 S CA 1.398 59.600 58.200 0.004 0.000 0.951 507 S CB -0.141 63.063 63.200 0.006 0.000 0.796 507 S HN 0.242 nan 8.310 nan 0.000 0.498 508 E N 1.683 121.888 120.200 0.008 0.000 2.106 508 E HA 0.075 4.424 4.350 -0.001 0.000 0.192 508 E C 1.874 178.482 176.600 0.013 0.000 0.984 508 E CA 1.283 57.692 56.400 0.014 0.000 0.806 508 E CB -1.056 28.654 29.700 0.018 0.000 0.750 508 E HN 0.779 nan 8.360 nan 0.000 0.458 509 I N 0.673 121.246 120.570 0.004 0.000 2.127 509 I HA -0.235 3.934 4.170 -0.001 0.000 0.241 509 I C 3.081 179.204 176.117 0.010 0.000 1.075 509 I CA 1.340 62.643 61.300 0.005 0.000 1.334 509 I CB -0.265 37.733 38.000 -0.003 0.000 1.040 509 I HN 0.387 nan 8.210 nan 0.000 0.405 510 A N -0.303 122.522 122.820 0.008 0.000 1.908 510 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 510 A C 2.485 180.080 177.584 0.018 0.000 1.181 510 A CA 2.320 54.363 52.037 0.011 0.000 0.627 510 A CB -0.843 18.161 19.000 0.007 0.000 0.818 510 A HN 0.449 nan 8.150 nan 0.000 0.445 511 S N -1.038 114.675 115.700 0.022 0.000 2.383 511 S HA -0.125 4.344 4.470 -0.001 0.000 0.227 511 S C 2.079 176.704 174.600 0.042 0.000 1.026 511 S CA 1.618 59.837 58.200 0.032 0.000 0.981 511 S CB -0.431 62.789 63.200 0.033 0.000 0.818 511 S HN 0.533 nan 8.310 nan 0.000 0.472 512 M N 0.388 120.009 119.600 0.035 0.000 2.175 512 M HA 0.037 4.517 4.480 -0.001 0.000 0.264 512 M C 2.013 178.337 176.300 0.041 0.000 1.063 512 M CA 1.303 56.627 55.300 0.039 0.000 1.119 512 M CB -0.424 32.192 32.600 0.027 0.000 1.377 512 M HN 0.358 nan 8.290 nan 0.000 0.415 513 I N 0.364 120.952 120.570 0.030 0.000 2.179 513 I HA -0.327 3.842 4.170 -0.001 0.000 0.242 513 I C 2.516 178.651 176.117 0.029 0.000 1.088 513 I CA 1.456 62.772 61.300 0.026 0.000 1.357 513 I CB -0.448 37.562 38.000 0.016 0.000 1.051 513 I HN 0.288 nan 8.210 nan 0.000 0.409 514 K N 0.929 121.346 120.400 0.028 0.000 2.097 514 K HA -0.210 4.109 4.320 -0.001 0.000 0.205 514 K C 1.613 178.235 176.600 0.036 0.000 1.050 514 K CA 1.865 58.164 56.287 0.020 0.000 0.938 514 K CB -0.109 32.399 32.500 0.012 0.000 0.718 514 K HN 0.150 nan 8.250 nan 0.000 0.442 515 D N 0.668 121.119 120.400 0.085 0.000 2.178 515 D HA -0.150 4.489 4.640 -0.001 0.000 0.201 515 D C 2.031 178.451 176.300 0.200 0.000 0.980 515 D CA 1.628 55.744 54.000 0.193 0.000 0.842 515 D CB -0.202 40.748 40.800 0.250 0.000 0.948 515 D HN 0.454 nan 8.370 nan 0.000 0.472 516 S N -0.164 115.604 115.700 0.114 0.000 2.399 516 S HA -0.195 4.274 4.470 -0.001 0.000 0.231 516 S C 1.900 176.538 174.600 0.064 0.000 1.022 516 S CA 1.013 59.269 58.200 0.093 0.000 0.983 516 S CB -0.195 63.038 63.200 0.055 0.000 0.803 516 S HN 0.117 nan 8.310 nan 0.000 0.480 517 M N 2.319 121.937 119.600 0.029 0.000 2.193 517 M HA 0.196 4.675 4.480 -0.001 0.000 0.265 517 M C 2.114 178.386 176.300 -0.046 0.000 1.071 517 M CA 1.465 56.763 55.300 -0.004 0.000 1.140 517 M CB -1.078 31.513 32.600 -0.014 0.000 1.369 517 M HN 0.272 nan 8.290 nan 0.000 0.423 518 S N -0.578 115.060 115.700 -0.102 0.000 2.399 518 S HA -0.108 4.361 4.470 -0.001 0.000 0.231 518 S C 0.911 175.245 174.600 -0.443 0.000 1.022 518 S CA 1.184 59.210 58.200 -0.291 0.000 0.983 518 S CB -0.478 62.479 63.200 -0.406 0.000 0.803 518 S HN 0.612 nan 8.310 nan 0.000 0.480 519 Y N 0.569 120.869 120.300 -0.000 0.000 2.658 519 Y HA 0.535 5.084 4.550 -0.001 0.000 0.276 519 Y C 1.732 177.631 175.900 -0.001 0.000 1.167 519 Y CA -0.588 57.512 58.100 -0.001 0.000 1.230 519 Y CB -0.648 37.812 38.460 -0.000 0.000 1.144 519 Y HN 0.201 nan 8.280 nan 0.000 0.529 520 A N 0.762 123.627 122.820 0.074 0.000 1.908 520 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 520 A C 2.186 179.800 177.584 0.049 0.000 1.181 520 A CA 2.357 54.427 52.037 0.055 0.000 0.627 520 A CB -0.726 18.287 19.000 0.022 0.000 0.818 520 A HN 0.485 nan 8.150 nan 0.000 0.445 521 E N -0.716 119.508 120.200 0.039 0.000 2.076 521 E HA -0.178 4.171 4.350 -0.001 0.000 0.190 521 E C 2.033 178.661 176.600 0.048 0.000 0.979 521 E CA 1.287 57.706 56.400 0.032 0.000 0.807 521 E CB -0.788 28.922 29.700 0.017 0.000 0.761 521 E HN 0.820 nan 8.360 nan 0.000 0.454 522 Q N 0.143 119.990 119.800 0.078 0.000 2.061 522 Q HA -0.235 4.104 4.340 -0.001 0.000 0.204 522 Q C 1.651 177.689 176.000 0.063 0.000 0.984 522 Q CA 2.030 57.885 55.803 0.087 0.000 0.846 522 Q CB -0.184 28.650 28.738 0.160 0.000 0.902 522 Q HN 0.514 nan 8.270 nan 0.000 0.421 523 D N -0.410 120.034 120.400 0.074 0.000 2.149 523 D HA -0.142 4.497 4.640 -0.001 0.000 0.198 523 D C 1.934 178.251 176.300 0.029 0.000 0.990 523 D CA 1.073 55.100 54.000 0.044 0.000 0.839 523 D CB -0.154 40.676 40.800 0.050 0.000 0.948 523 D HN 0.147 nan 8.370 nan 0.000 0.460 524 V N 1.053 120.984 119.914 0.029 0.000 2.343 524 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 524 V C 2.308 178.412 176.094 0.016 0.000 1.051 524 V CA 1.580 63.892 62.300 0.020 0.000 1.036 524 V CB -0.308 31.526 31.823 0.017 0.000 0.654 524 V HN 0.199 nan 8.190 nan 0.000 0.451 525 K N 0.281 120.693 120.400 0.019 0.000 2.057 525 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 525 K C 2.319 178.926 176.600 0.011 0.000 1.049 525 K CA 1.478 57.774 56.287 0.016 0.000 0.931 525 K CB -0.441 32.070 32.500 0.019 0.000 0.714 525 K HN 0.471 nan 8.250 nan 0.000 0.440 526 A N 1.823 124.650 122.820 0.011 0.000 1.902 526 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 526 A C 2.149 179.733 177.584 0.000 0.000 1.181 526 A CA 1.653 53.692 52.037 0.003 0.000 0.623 526 A CB -0.515 18.485 19.000 -0.001 0.000 0.818 526 A HN 0.271 nan 8.150 nan 0.000 0.443 527 R N -0.952 119.550 120.500 0.003 0.000 2.081 527 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 527 R C 2.138 178.440 176.300 0.004 0.000 1.131 527 R CA 1.822 57.923 56.100 0.002 0.000 0.960 527 R CB -0.322 29.981 30.300 0.005 0.000 0.856 527 R HN 0.537 nan 8.270 nan 0.000 0.436 528 M N 0.241 119.845 119.600 0.006 0.000 2.086 528 M HA -0.165 4.314 4.480 -0.001 0.000 0.261 528 M C 2.161 178.464 176.300 0.006 0.000 1.067 528 M CA 1.177 56.481 55.300 0.007 0.000 1.116 528 M CB -0.306 32.299 32.600 0.008 0.000 1.348 528 M HN 0.220 nan 8.290 nan 0.000 0.407 529 L N 0.790 122.016 121.223 0.004 0.000 1.971 529 L HA -0.183 4.157 4.340 -0.001 0.000 0.215 529 L C 2.535 179.403 176.870 -0.002 0.000 1.072 529 L CA 2.462 57.303 54.840 0.001 0.000 0.758 529 L CB -1.095 40.963 42.059 -0.002 0.000 0.889 529 L HN 0.253 nan 8.230 nan 0.000 0.433 530 A N -1.233 121.584 122.820 -0.006 0.000 1.933 530 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 530 A C 2.182 179.763 177.584 -0.005 0.000 1.175 530 A CA 1.824 53.854 52.037 -0.011 0.000 0.628 530 A CB -0.643 18.347 19.000 -0.017 0.000 0.814 530 A HN 0.646 nan 8.150 nan 0.000 0.444 531 E N -0.917 119.285 120.200 0.003 0.000 2.208 531 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 531 E C 2.170 178.784 176.600 0.022 0.000 0.988 531 E CA 0.773 57.181 56.400 0.014 0.000 0.828 531 E CB -0.041 29.669 29.700 0.017 0.000 0.763 531 E HN 0.478 nan 8.360 nan 0.000 0.478 532 Q N 0.743 120.553 119.800 0.016 0.000 2.123 532 Q HA -0.088 4.251 4.340 -0.001 0.000 0.199 532 Q C 1.817 177.829 176.000 0.021 0.000 0.966 532 Q CA 1.130 56.945 55.803 0.019 0.000 0.845 532 Q CB 0.026 28.770 28.738 0.011 0.000 0.907 532 Q HN 0.223 nan 8.270 nan 0.000 0.439 533 K N -0.238 120.169 120.400 0.012 0.000 2.097 533 K HA -0.076 4.243 4.320 -0.001 0.000 0.206 533 K C 2.123 178.740 176.600 0.029 0.000 1.049 533 K CA 1.193 57.486 56.287 0.010 0.000 0.933 533 K CB -0.055 32.439 32.500 -0.009 0.000 0.717 533 K HN -0.008 nan 8.250 nan 0.000 0.442 534 V N 1.524 121.456 119.914 0.029 0.000 2.343 534 V HA -0.235 3.884 4.120 -0.001 0.000 0.247 534 V C 2.312 178.513 176.094 0.178 0.000 1.051 534 V CA 1.985 64.327 62.300 0.069 0.000 1.036 534 V CB -0.403 31.439 31.823 0.031 0.000 0.654 534 V HN 0.333 nan 8.190 nan 0.000 0.451 535 E N 0.789 121.057 120.200 0.114 0.000 2.118 535 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 535 E C 2.114 178.767 176.600 0.089 0.000 0.992 535 E CA 1.674 58.133 56.400 0.098 0.000 0.804 535 E CB -0.480 29.255 29.700 0.058 0.000 0.741 535 E HN 0.521 nan 8.360 nan 0.000 0.458 536 A N 0.775 123.640 122.820 0.074 0.000 1.877 536 A HA -0.083 4.236 4.320 -0.001 0.000 0.216 536 A C 2.464 180.104 177.584 0.093 0.000 1.186 536 A CA 2.251 54.324 52.037 0.060 0.000 0.620 536 A CB -1.123 17.897 19.000 0.033 0.000 0.822 536 A HN 0.398 nan 8.150 nan 0.000 0.443 537 A N -0.614 122.300 122.820 0.157 0.000 1.969 537 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 537 A C 2.224 179.950 177.584 0.237 0.000 1.169 537 A CA 1.625 53.807 52.037 0.242 0.000 0.635 537 A CB -0.472 18.722 19.000 0.323 0.000 0.810 537 A HN 0.577 nan 8.150 nan 0.000 0.445 538 R N -0.363 120.262 120.500 0.207 0.000 2.066 538 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 538 R C 1.861 178.113 176.300 -0.081 0.000 1.131 538 R CA 1.781 57.819 56.100 -0.102 0.000 0.955 538 R CB -0.377 29.911 30.300 -0.020 0.000 0.851 538 R HN 0.281 nan 8.270 nan 0.000 0.432 539 V N 1.425 121.340 119.914 0.002 0.000 2.358 539 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 539 V C 2.354 178.463 176.094 0.025 0.000 1.047 539 V CA 1.590 63.896 62.300 0.010 0.000 1.035 539 V CB -0.336 31.503 31.823 0.028 0.000 0.658 539 V HN 0.347 nan 8.190 nan 0.000 0.452 540 L N 0.033 121.280 121.223 0.041 0.000 2.083 540 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 540 L C 2.606 179.515 176.870 0.066 0.000 1.083 540 L CA 1.849 56.725 54.840 0.060 0.000 0.752 540 L CB -0.497 41.600 42.059 0.063 0.000 0.899 540 L HN 0.435 nan 8.230 nan 0.000 0.433 541 E N -0.222 119.983 120.200 0.009 0.000 2.072 541 E HA -0.202 4.147 4.350 -0.001 0.000 0.190 541 E C 2.266 178.876 176.600 0.016 0.000 0.982 541 E CA 1.572 57.960 56.400 -0.020 0.000 0.803 541 E CB -0.148 29.447 29.700 -0.175 0.000 0.755 541 E HN 0.196 nan 8.360 nan 0.000 0.453 542 S N -0.731 114.954 115.700 -0.026 0.000 2.368 542 S HA -0.114 4.355 4.470 -0.001 0.000 0.225 542 S C 1.858 176.486 174.600 0.048 0.000 1.030 542 S CA 1.159 59.352 58.200 -0.011 0.000 0.999 542 S CB -0.484 62.694 63.200 -0.036 0.000 0.844 542 S HN 0.382 nan 8.310 nan 0.000 0.459 543 L N 2.269 123.540 121.223 0.079 0.000 2.017 543 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 543 L C 2.374 179.327 176.870 0.139 0.000 1.073 543 L CA 2.547 57.463 54.840 0.127 0.000 0.745 543 L CB -1.246 40.886 42.059 0.121 0.000 0.894 543 L HN 0.544 nan 8.230 nan 0.000 0.432 544 H N -0.519 118.580 119.070 0.049 0.000 2.353 544 H HA -0.158 4.397 4.556 -0.001 0.000 0.298 544 H C 1.902 177.257 175.328 0.045 0.000 1.103 544 H CA 1.938 58.011 56.048 0.043 0.000 1.293 544 H CB -0.316 29.462 29.762 0.027 0.000 1.372 544 H HN 0.490 nan 8.280 nan 0.000 0.501 545 G N 0.009 108.883 108.800 0.123 0.000 2.418 545 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.217 545 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.217 545 G C 2.012 176.916 174.900 0.008 0.000 1.158 545 G CA 1.296 46.428 45.100 0.053 0.000 0.771 545 G HN 0.598 nan 8.290 nan 0.000 0.545 546 A N 0.696 123.539 122.820 0.039 0.000 1.877 546 A HA 0.079 4.398 4.320 -0.001 0.000 0.216 546 A C 2.447 180.152 177.584 0.202 0.000 1.186 546 A CA 1.333 53.400 52.037 0.051 0.000 0.620 546 A CB -0.465 18.534 19.000 -0.002 0.000 0.822 546 A HN 0.348 nan 8.150 nan 0.000 0.443 547 L N -0.666 120.680 121.223 0.205 0.000 2.042 547 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 547 L C 3.089 179.958 176.870 -0.002 0.000 1.076 547 L CA 1.144 56.046 54.840 0.104 0.000 0.749 547 L CB -0.628 41.414 42.059 -0.028 0.000 0.893 547 L HN 0.442 nan 8.230 nan 0.000 0.432 548 A N -0.042 122.719 122.820 -0.098 0.000 1.940 548 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 548 A C 2.498 180.070 177.584 -0.020 0.000 1.176 548 A CA 1.940 53.919 52.037 -0.096 0.000 0.631 548 A CB -0.630 18.286 19.000 -0.141 0.000 0.814 548 A HN 0.427 nan 8.150 nan 0.000 0.446 549 A N -1.443 121.381 122.820 0.007 0.000 1.898 549 A HA 0.034 4.353 4.320 -0.001 0.000 0.214 549 A C 1.188 178.797 177.584 0.041 0.000 1.183 549 A CA 1.493 53.538 52.037 0.015 0.000 0.622 549 A CB 0.022 19.020 19.000 -0.002 0.000 0.824 549 A HN 0.356 nan 8.150 nan 0.000 0.444 550 D N -1.304 119.162 120.400 0.110 0.000 2.740 550 D HA 0.418 5.057 4.640 -0.001 0.000 0.301 550 D C 1.107 177.559 176.300 0.254 0.000 1.408 550 D CA 0.590 54.691 54.000 0.167 0.000 0.808 550 D CB 0.600 41.478 40.800 0.130 0.000 1.128 550 D HN 0.305 nan 8.370 nan 0.000 0.465 551 A N 0.623 123.513 122.820 0.116 0.000 2.070 551 A HA -0.053 4.266 4.320 -0.001 0.000 0.220 551 A C 2.171 179.755 177.584 0.000 0.000 1.159 551 A CA 1.637 53.679 52.037 0.008 0.000 0.656 551 A CB -0.073 18.910 19.000 -0.028 0.000 0.800 551 A HN 0.265 nan 8.150 nan 0.000 0.453 552 A N -0.708 122.134 122.820 0.037 0.000 2.172 552 A HA 0.179 4.499 4.320 -0.001 0.000 0.216 552 A C 1.757 179.363 177.584 0.037 0.000 1.154 552 A CA 0.899 52.950 52.037 0.023 0.000 0.701 552 A CB -0.403 18.610 19.000 0.023 0.000 0.789 552 A HN 0.478 nan 8.150 nan 0.000 0.465 553 L N -0.900 120.376 121.223 0.089 0.000 2.592 553 L HA 0.277 4.616 4.340 -0.001 0.000 0.227 553 L C -0.202 176.705 176.870 0.063 0.000 1.127 553 L CA 0.002 54.911 54.840 0.116 0.000 0.884 553 L CB -0.037 42.167 42.059 0.242 0.000 1.065 553 L HN 0.244 nan 8.230 nan 0.000 0.457 554 L N -0.524 120.679 121.223 -0.034 0.000 2.346 554 L HA 0.362 4.701 4.340 -0.001 0.000 0.274 554 L C 0.531 177.353 176.870 -0.079 0.000 1.007 554 L CA -0.563 54.210 54.840 -0.112 0.000 0.818 554 L CB 2.080 43.961 42.059 -0.297 0.000 1.284 554 L HN 0.022 nan 8.230 nan 0.000 0.424 555 S N 1.233 116.896 115.700 -0.062 0.000 2.584 555 S HA 0.253 4.722 4.470 -0.001 0.000 0.270 555 S C 1.173 175.735 174.600 -0.064 0.000 1.346 555 S CA -0.056 58.114 58.200 -0.050 0.000 1.018 555 S CB 1.504 64.683 63.200 -0.035 0.000 0.899 555 S HN 0.732 nan 8.310 nan 0.000 0.542 556 A N 2.227 125.018 122.820 -0.050 0.000 1.978 556 A HA 0.112 4.431 4.320 -0.001 0.000 0.220 556 A C 2.366 179.921 177.584 -0.049 0.000 1.170 556 A CA 1.789 53.796 52.037 -0.050 0.000 0.636 556 A CB -1.615 17.364 19.000 -0.036 0.000 0.810 556 A HN 1.327 nan 8.150 nan 0.000 0.448 557 A N -0.042 122.753 122.820 -0.041 0.000 1.858 557 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 557 A C 1.914 179.470 177.584 -0.047 0.000 1.190 557 A CA 1.695 53.709 52.037 -0.037 0.000 0.617 557 A CB -0.591 18.392 19.000 -0.028 0.000 0.827 557 A HN 0.606 nan 8.150 nan 0.000 0.443 558 E N -1.030 119.136 120.200 -0.057 0.000 2.110 558 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 558 E C 2.240 178.778 176.600 -0.103 0.000 0.988 558 E CA 1.278 57.636 56.400 -0.071 0.000 0.804 558 E CB -0.122 29.532 29.700 -0.077 0.000 0.745 558 E HN 0.472 nan 8.360 nan 0.000 0.458 559 R N 1.197 121.624 120.500 -0.122 0.000 2.120 559 R HA -0.181 4.158 4.340 -0.001 0.000 0.234 559 R C 2.106 178.350 176.300 -0.094 0.000 1.123 559 R CA 1.573 57.586 56.100 -0.145 0.000 0.975 559 R CB -0.218 29.998 30.300 -0.141 0.000 0.866 559 R HN 0.050 nan 8.270 nan 0.000 0.446 560 Q N -0.515 119.246 119.800 -0.066 0.000 2.123 560 Q HA -0.005 4.334 4.340 -0.001 0.000 0.199 560 Q C 1.813 177.791 176.000 -0.037 0.000 0.966 560 Q CA 1.614 57.391 55.803 -0.044 0.000 0.845 560 Q CB -0.029 28.689 28.738 -0.033 0.000 0.907 560 Q HN 0.234 nan 8.270 nan 0.000 0.439 561 V N 0.362 120.251 119.914 -0.040 0.000 2.343 561 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 561 V C 2.160 178.240 176.094 -0.024 0.000 1.051 561 V CA 1.781 64.063 62.300 -0.029 0.000 1.036 561 V CB -0.505 31.302 31.823 -0.028 0.000 0.654 561 V HN 0.389 nan 8.190 nan 0.000 0.451 562 I N -0.017 120.527 120.570 -0.044 0.000 2.202 562 I HA -0.205 3.965 4.170 -0.001 0.000 0.242 562 I C 2.302 178.409 176.117 -0.016 0.000 1.091 562 I CA 1.571 62.849 61.300 -0.037 0.000 1.368 562 I CB -0.477 37.466 38.000 -0.095 0.000 1.058 562 I HN 0.287 nan 8.210 nan 0.000 0.410 563 D N 0.834 121.217 120.400 -0.028 0.000 2.149 563 D HA -0.183 4.456 4.640 -0.001 0.000 0.198 563 D C 1.759 178.068 176.300 0.015 0.000 0.990 563 D CA 1.249 55.245 54.000 -0.007 0.000 0.839 563 D CB -0.335 40.455 40.800 -0.017 0.000 0.948 563 D HN 0.293 nan 8.370 nan 0.000 0.460 564 D N 0.111 120.517 120.400 0.010 0.000 2.117 564 D HA -0.036 4.603 4.640 -0.001 0.000 0.198 564 D C 2.017 178.350 176.300 0.055 0.000 0.982 564 D CA 1.113 55.127 54.000 0.024 0.000 0.828 564 D CB -0.266 40.535 40.800 0.002 0.000 0.967 564 D HN 0.126 nan 8.370 nan 0.000 0.464 565 A N 0.894 123.743 122.820 0.048 0.000 1.933 565 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 565 A C 2.261 179.909 177.584 0.108 0.000 1.175 565 A CA 2.062 54.150 52.037 0.086 0.000 0.628 565 A CB -0.546 18.491 19.000 0.062 0.000 0.814 565 A HN 0.232 nan 8.150 nan 0.000 0.444 566 A N -0.221 122.642 122.820 0.071 0.000 1.897 566 A HA 0.272 4.591 4.320 -0.001 0.000 0.215 566 A C 2.499 180.119 177.584 0.060 0.000 1.181 566 A CA 1.740 53.814 52.037 0.062 0.000 0.620 566 A CB -1.002 18.030 19.000 0.054 0.000 0.821 566 A HN 1.002 nan 8.150 nan 0.000 0.443 567 A N -0.587 122.271 122.820 0.064 0.000 1.908 567 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 567 A C 2.039 179.672 177.584 0.083 0.000 1.181 567 A CA 2.259 54.333 52.037 0.062 0.000 0.627 567 A CB -0.914 18.120 19.000 0.057 0.000 0.818 567 A HN 0.789 nan 8.150 nan 0.000 0.445 568 H N -0.667 118.411 119.070 0.013 0.000 2.389 568 H HA -0.048 4.507 4.556 -0.002 0.000 0.299 568 H C 1.715 177.053 175.328 0.016 0.000 1.081 568 H CA 1.620 57.675 56.048 0.012 0.000 1.345 568 H CB -0.235 29.533 29.762 0.010 0.000 1.393 568 H HN 0.326 nan 8.280 nan 0.000 0.520 569 L N -0.290 120.866 121.223 -0.112 0.000 2.056 569 L HA -0.098 4.241 4.340 -0.001 0.000 0.207 569 L C 2.539 179.342 176.870 -0.112 0.000 1.078 569 L CA 2.136 56.888 54.840 -0.147 0.000 0.749 569 L CB -1.356 40.688 42.059 -0.026 0.000 0.901 569 L HN 0.346 nan 8.230 nan 0.000 0.433 570 S N -1.028 114.644 115.700 -0.047 0.000 2.400 570 S HA -0.261 4.208 4.470 -0.001 0.000 0.232 570 S C 2.048 176.623 174.600 -0.042 0.000 1.025 570 S CA 1.606 59.791 58.200 -0.025 0.000 0.993 570 S CB -0.373 62.829 63.200 0.004 0.000 0.808 570 S HN 0.677 nan 8.310 nan 0.000 0.478 571 E N 0.113 120.276 120.200 -0.062 0.000 2.046 571 E HA -0.102 4.247 4.350 -0.001 0.000 0.190 571 E C 2.076 178.625 176.600 -0.085 0.000 0.982 571 E CA 1.532 57.901 56.400 -0.053 0.000 0.800 571 E CB -0.126 29.564 29.700 -0.016 0.000 0.756 571 E HN 0.539 nan 8.360 nan 0.000 0.449 572 V N -1.252 118.559 119.914 -0.172 0.000 2.970 572 V HA 0.068 4.187 4.120 -0.001 0.000 0.260 572 V C 2.002 178.044 176.094 -0.086 0.000 1.100 572 V CA 1.419 63.632 62.300 -0.145 0.000 1.122 572 V CB -0.306 31.380 31.823 -0.229 0.000 0.721 572 V HN 0.294 nan 8.190 nan 0.000 0.483 573 A N -0.598 122.176 122.820 -0.076 0.000 2.167 573 A HA 0.024 4.343 4.320 -0.001 0.000 0.214 573 A C 2.080 179.646 177.584 -0.031 0.000 1.151 573 A CA 0.920 52.932 52.037 -0.043 0.000 0.735 573 A CB -0.331 18.651 19.000 -0.029 0.000 0.802 573 A HN 0.562 nan 8.150 nan 0.000 0.467 574 Q N -0.137 119.643 119.800 -0.033 0.000 2.451 574 Q HA 0.078 4.417 4.340 -0.001 0.000 0.206 574 Q C 1.173 177.162 176.000 -0.020 0.000 0.947 574 Q CA 0.768 56.557 55.803 -0.023 0.000 0.937 574 Q CB 0.034 28.761 28.738 -0.019 0.000 1.025 574 Q HN 0.603 nan 8.270 nan 0.000 0.511 575 G N 0.110 108.897 108.800 -0.022 0.000 2.782 575 G HA2 0.232 4.191 3.960 -0.001 0.000 0.201 575 G HA3 0.232 4.191 3.960 -0.001 0.000 0.201 575 G C -0.235 174.657 174.900 -0.013 0.000 1.374 575 G CA -0.271 44.821 45.100 -0.015 0.000 1.039 575 G HN 0.009 nan 8.290 nan 0.000 0.576 576 D N -0.484 119.910 120.400 -0.008 0.000 2.636 576 D HA 0.146 4.785 4.640 -0.001 0.000 0.270 576 D C -0.889 175.409 176.300 -0.002 0.000 1.430 576 D CA -0.152 53.845 54.000 -0.006 0.000 0.796 576 D CB 1.052 41.849 40.800 -0.004 0.000 1.117 576 D HN 0.213 nan 8.370 nan 0.000 0.480 577 D N 1.358 121.756 120.400 -0.003 0.000 2.427 577 D HA 0.075 4.714 4.640 -0.001 0.000 0.226 577 D C 1.175 177.475 176.300 -0.000 0.000 1.076 577 D CA -0.529 53.472 54.000 0.001 0.000 0.849 577 D CB 1.994 42.796 40.800 0.004 0.000 1.052 577 D HN -0.233 nan 8.370 nan 0.000 0.515 578 V N 4.119 124.035 119.914 0.003 0.000 2.515 578 V HA -0.150 3.969 4.120 -0.001 0.000 0.250 578 V C 1.436 177.533 176.094 0.006 0.000 1.058 578 V CA 1.632 63.934 62.300 0.004 0.000 1.064 578 V CB -0.014 31.813 31.823 0.006 0.000 0.675 578 V HN 0.567 nan 8.190 nan 0.000 0.461 579 D N 0.033 120.438 120.400 0.009 0.000 2.183 579 D HA -0.057 4.583 4.640 -0.001 0.000 0.203 579 D C 2.152 178.461 176.300 0.016 0.000 0.969 579 D CA 1.382 55.390 54.000 0.013 0.000 0.842 579 D CB 0.019 40.828 40.800 0.014 0.000 0.957 579 D HN 0.510 nan 8.370 nan 0.000 0.484 580 A N 1.031 123.859 122.820 0.014 0.000 1.898 580 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 580 A C 2.319 179.903 177.584 -0.001 0.000 1.181 580 A CA 0.674 52.721 52.037 0.017 0.000 0.620 580 A CB -0.555 18.452 19.000 0.013 0.000 0.819 580 A HN 0.132 nan 8.150 nan 0.000 0.442 581 I N -0.696 119.867 120.570 -0.012 0.000 2.202 581 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 581 I C 2.527 178.643 176.117 -0.002 0.000 1.091 581 I CA 1.781 63.068 61.300 -0.022 0.000 1.368 581 I CB -0.406 37.584 38.000 -0.016 0.000 1.058 581 I HN 0.507 nan 8.210 nan 0.000 0.410 582 E N 0.943 121.147 120.200 0.008 0.000 2.097 582 E HA -0.328 4.021 4.350 -0.001 0.000 0.196 582 E C 2.348 178.962 176.600 0.023 0.000 1.000 582 E CA 2.148 58.557 56.400 0.016 0.000 0.804 582 E CB -0.030 29.679 29.700 0.016 0.000 0.740 582 E HN 0.551 nan 8.360 nan 0.000 0.454 583 Q N 0.171 119.989 119.800 0.030 0.000 2.123 583 Q HA 0.092 4.431 4.340 -0.001 0.000 0.199 583 Q C 2.196 178.233 176.000 0.062 0.000 0.966 583 Q CA 1.489 57.319 55.803 0.045 0.000 0.845 583 Q CB -0.783 27.986 28.738 0.052 0.000 0.907 583 Q HN 0.485 nan 8.270 nan 0.000 0.439 584 A N 0.364 123.220 122.820 0.060 0.000 1.972 584 A HA -0.001 4.318 4.320 -0.001 0.000 0.219 584 A C 2.331 179.948 177.584 0.055 0.000 1.169 584 A CA 1.437 53.518 52.037 0.073 0.000 0.635 584 A CB -0.361 18.604 19.000 -0.059 0.000 0.810 584 A HN 0.625 nan 8.150 nan 0.000 0.446 585 I N -0.201 120.389 120.570 0.033 0.000 2.233 585 I HA -0.210 3.959 4.170 -0.001 0.000 0.243 585 I C 3.103 179.244 176.117 0.039 0.000 1.093 585 I CA 1.542 62.862 61.300 0.033 0.000 1.380 585 I CB -0.334 37.681 38.000 0.026 0.000 1.067 585 I HN 0.400 nan 8.210 nan 0.000 0.413 586 K N 0.702 121.124 120.400 0.037 0.000 2.113 586 K HA -0.281 4.038 4.320 -0.001 0.000 0.208 586 K C 1.703 178.328 176.600 0.041 0.000 1.047 586 K CA 2.341 58.649 56.287 0.035 0.000 0.928 586 K CB -1.487 31.031 32.500 0.031 0.000 0.716 586 K HN 0.432 nan 8.250 nan 0.000 0.446 587 N N 0.223 118.956 118.700 0.054 0.000 2.142 587 N HA -0.097 4.642 4.740 -0.001 0.000 0.186 587 N C 1.695 177.239 175.510 0.057 0.000 1.023 587 N CA 1.495 54.580 53.050 0.058 0.000 0.852 587 N CB -0.132 38.405 38.487 0.083 0.000 0.998 587 N HN 0.193 nan 8.380 nan 0.000 0.424 588 V N 0.890 120.842 119.914 0.064 0.000 2.343 588 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 588 V C 1.687 177.815 176.094 0.056 0.000 1.051 588 V CA 1.893 64.230 62.300 0.060 0.000 1.036 588 V CB -0.621 31.238 31.823 0.060 0.000 0.654 588 V HN 0.342 nan 8.190 nan 0.000 0.451 589 D N 0.457 120.886 120.400 0.047 0.000 2.097 589 D HA -0.135 4.504 4.640 -0.001 0.000 0.195 589 D C 2.398 178.723 176.300 0.042 0.000 0.989 589 D CA 2.048 56.074 54.000 0.042 0.000 0.827 589 D CB -0.220 40.599 40.800 0.031 0.000 0.966 589 D HN 0.526 nan 8.370 nan 0.000 0.456 590 K N 0.974 121.396 120.400 0.037 0.000 2.057 590 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 590 K C 1.977 178.600 176.600 0.038 0.000 1.050 590 K CA 1.109 57.416 56.287 0.033 0.000 0.935 590 K CB -0.831 31.684 32.500 0.027 0.000 0.715 590 K HN 0.094 nan 8.250 nan 0.000 0.439 591 Q N 0.228 120.052 119.800 0.041 0.000 2.436 591 Q HA -0.044 4.295 4.340 -0.001 0.000 0.209 591 Q C 1.677 177.712 176.000 0.059 0.000 0.965 591 Q CA 1.752 57.578 55.803 0.038 0.000 0.910 591 Q CB 0.048 28.803 28.738 0.029 0.000 0.980 591 Q HN 0.849 nan 8.270 nan 0.000 0.491 592 T N -5.418 109.187 114.554 0.084 0.000 3.044 592 T HA 0.179 4.528 4.350 -0.001 0.000 0.260 592 T C 1.830 176.612 174.700 0.137 0.000 1.019 592 T CA 0.587 62.777 62.100 0.150 0.000 0.921 592 T CB 0.245 69.221 68.868 0.180 0.000 1.053 592 T HN 0.182 nan 8.240 nan 0.000 0.533 593 Q N 2.260 122.109 119.800 0.082 0.000 2.084 593 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 593 Q C 1.887 177.924 176.000 0.062 0.000 0.978 593 Q CA 2.110 57.946 55.803 0.055 0.000 0.844 593 Q CB -1.187 27.572 28.738 0.035 0.000 0.898 593 Q HN 0.623 nan 8.270 nan 0.000 0.426 594 D N -0.748 119.701 120.400 0.081 0.000 2.097 594 D HA -0.066 4.573 4.640 -0.001 0.000 0.197 594 D C 1.577 177.960 176.300 0.138 0.000 0.984 594 D CA 1.113 55.162 54.000 0.083 0.000 0.826 594 D CB -0.524 40.319 40.800 0.072 0.000 0.973 594 D HN 0.462 nan 8.370 nan 0.000 0.460 595 F N 1.952 121.897 119.950 -0.009 0.000 2.063 595 F HA -0.251 4.276 4.527 0.001 0.000 0.298 595 F C 2.184 177.976 175.800 -0.013 0.000 1.109 595 F CA 1.628 59.621 58.000 -0.011 0.000 1.212 595 F CB -0.835 38.158 39.000 -0.011 0.000 0.973 595 F HN -0.041 nan 8.300 nan 0.000 0.480 596 A N 0.031 122.813 122.820 -0.064 0.000 1.933 596 A HA 0.018 4.338 4.320 -0.001 0.000 0.218 596 A C 2.436 179.937 177.584 -0.139 0.000 1.175 596 A CA 1.880 53.792 52.037 -0.209 0.000 0.628 596 A CB -1.492 17.441 19.000 -0.112 0.000 0.814 596 A HN 0.518 nan 8.150 nan 0.000 0.444 597 A N -0.060 122.727 122.820 -0.055 0.000 1.930 597 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 597 A C 2.214 179.774 177.584 -0.040 0.000 1.175 597 A CA 1.334 53.347 52.037 -0.038 0.000 0.627 597 A CB -0.423 18.573 19.000 -0.008 0.000 0.815 597 A HN 0.559 nan 8.150 nan 0.000 0.443 598 R N -0.429 120.059 120.500 -0.020 0.000 2.081 598 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 598 R C 2.400 178.665 176.300 -0.059 0.000 1.131 598 R CA 1.512 57.607 56.100 -0.009 0.000 0.960 598 R CB -0.334 30.004 30.300 0.064 0.000 0.856 598 R HN 0.508 nan 8.270 nan 0.000 0.436 599 R N 0.361 120.772 120.500 -0.150 0.000 2.073 599 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 599 R C 2.379 178.604 176.300 -0.125 0.000 1.134 599 R CA 1.540 57.528 56.100 -0.188 0.000 0.952 599 R CB -0.357 29.732 30.300 -0.351 0.000 0.850 599 R HN 0.236 nan 8.270 nan 0.000 0.433 600 M N 0.953 120.488 119.600 -0.109 0.000 2.086 600 M HA -0.186 4.293 4.480 -0.001 0.000 0.261 600 M C 1.018 177.285 176.300 -0.056 0.000 1.067 600 M CA 1.812 57.067 55.300 -0.075 0.000 1.116 600 M CB -0.155 32.409 32.600 -0.061 0.000 1.348 600 M HN 0.027 nan 8.290 nan 0.000 0.407 601 D N 0.136 120.506 120.400 -0.049 0.000 2.123 601 D HA -0.246 4.393 4.640 -0.001 0.000 0.196 601 D C 1.840 178.114 176.300 -0.043 0.000 0.992 601 D CA 1.444 55.422 54.000 -0.036 0.000 0.833 601 D CB -0.414 40.371 40.800 -0.025 0.000 0.954 601 D HN 0.546 nan 8.370 nan 0.000 0.455 602 Q N 0.346 120.114 119.800 -0.053 0.000 2.020 602 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 602 Q C 2.084 178.032 176.000 -0.086 0.000 0.982 602 Q CA 1.804 57.566 55.803 -0.068 0.000 0.838 602 Q CB 0.027 28.724 28.738 -0.069 0.000 0.899 602 Q HN 0.089 nan 8.270 nan 0.000 0.423 603 S N -0.176 115.479 115.700 -0.075 0.000 2.383 603 S HA -0.139 4.330 4.470 -0.001 0.000 0.229 603 S C 1.951 176.527 174.600 -0.041 0.000 1.030 603 S CA 1.369 59.532 58.200 -0.061 0.000 1.002 603 S CB -0.230 62.942 63.200 -0.046 0.000 0.829 603 S HN 0.252 nan 8.310 nan 0.000 0.467 604 V N 1.785 121.678 119.914 -0.035 0.000 2.283 604 V HA -0.095 4.024 4.120 -0.001 0.000 0.243 604 V C 2.520 178.606 176.094 -0.014 0.000 1.039 604 V CA 1.666 63.956 62.300 -0.018 0.000 1.016 604 V CB -0.611 31.202 31.823 -0.017 0.000 0.650 604 V HN 0.386 nan 8.190 nan 0.000 0.449 605 R N 0.117 120.602 120.500 -0.026 0.000 2.103 605 R HA -0.224 4.115 4.340 -0.001 0.000 0.242 605 R C 2.502 178.790 176.300 -0.020 0.000 1.142 605 R CA 1.985 58.072 56.100 -0.022 0.000 0.960 605 R CB -0.204 30.078 30.300 -0.031 0.000 0.858 605 R HN 0.436 nan 8.270 nan 0.000 0.439 606 R N -0.359 120.101 120.500 -0.068 0.000 2.066 606 R HA -0.060 4.280 4.340 -0.001 0.000 0.232 606 R C 2.414 178.801 176.300 0.144 0.000 1.131 606 R CA 1.366 57.400 56.100 -0.110 0.000 0.955 606 R CB -0.360 29.650 30.300 -0.482 0.000 0.851 606 R HN 0.285 nan 8.270 nan 0.000 0.432 607 A N 0.901 123.788 122.820 0.112 0.000 1.902 607 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 607 A C 1.955 179.587 177.584 0.079 0.000 1.181 607 A CA 1.270 53.382 52.037 0.125 0.000 0.623 607 A CB -0.271 18.769 19.000 0.067 0.000 0.818 607 A HN 0.091 nan 8.150 nan 0.000 0.443 608 L N -1.179 120.074 121.223 0.050 0.000 2.168 608 L HA 0.090 4.429 4.340 -0.001 0.000 0.203 608 L C 1.970 178.860 176.870 0.033 0.000 1.078 608 L CA 1.610 56.468 54.840 0.031 0.000 0.780 608 L CB -0.485 41.584 42.059 0.017 0.000 0.939 608 L HN 0.211 nan 8.230 nan 0.000 0.451 609 K N -0.808 119.615 120.400 0.038 0.000 2.367 609 K HA 0.448 4.767 4.320 -0.001 0.000 0.195 609 K C 0.666 177.300 176.600 0.057 0.000 1.060 609 K CA 0.702 57.010 56.287 0.035 0.000 1.022 609 K CB 0.771 33.284 32.500 0.021 0.000 0.894 609 K HN 0.246 nan 8.250 nan 0.000 0.540 610 G N 1.435 110.298 108.800 0.106 0.000 2.612 610 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.686 610 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.686 610 G C -1.292 173.759 174.900 0.251 0.000 1.274 610 G CA -0.848 44.362 45.100 0.183 0.000 0.849 610 G HN 0.195 nan 8.290 nan 0.000 0.595 611 H N -0.518 118.551 119.070 -0.002 0.000 2.495 611 H HA 0.822 5.378 4.556 -0.001 0.000 0.350 611 H C 0.573 175.901 175.328 -0.000 0.000 1.202 611 H CA -0.019 56.028 56.048 -0.001 0.000 1.322 611 H CB 1.691 31.453 29.762 -0.001 0.000 1.544 611 H HN 0.740 nan 8.280 nan 0.000 0.565 612 S N -0.214 115.556 115.700 0.116 0.000 2.557 612 S HA 0.453 4.923 4.470 -0.001 0.000 0.291 612 S C 1.189 175.822 174.600 0.056 0.000 1.116 612 S CA -0.246 57.992 58.200 0.063 0.000 0.992 612 S CB 0.484 63.703 63.200 0.031 0.000 1.028 612 S HN 0.593 nan 8.310 nan 0.000 0.484 613 V N 3.696 123.637 119.914 0.045 0.000 2.688 613 V HA -0.036 4.083 4.120 -0.001 0.000 0.256 613 V C 1.972 178.081 176.094 0.025 0.000 1.084 613 V CA 3.025 65.347 62.300 0.036 0.000 1.103 613 V CB -2.012 29.826 31.823 0.026 0.000 0.688 613 V HN 1.013 nan 8.190 nan 0.000 0.480 614 D N -0.489 119.923 120.400 0.020 0.000 2.173 614 D HA -0.022 4.618 4.640 -0.001 0.000 0.205 614 D C 1.252 177.557 176.300 0.010 0.000 1.002 614 D CA 1.769 55.776 54.000 0.012 0.000 0.881 614 D CB 0.001 40.806 40.800 0.009 0.000 1.062 614 D HN 0.667 nan 8.370 nan 0.000 0.459 615 E N 0.000 120.203 120.200 0.005 0.000 2.725 615 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 615 E CA 0.000 56.398 56.400 -0.002 0.000 0.976 615 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 615 E HN 0.000 nan 8.360 nan 0.000 0.440