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 3krm_1_B DATA FIRST_RESID 405 DATA SEQUENCE QEMVQVFIPA QAVGAIIGKK GQHIKQLSRF ASASIKIAPP ETPDSKVRMV DATA SEQUENCE IITGPPEAQF KAQGRIYGKL KEENFFGXXE EVKLETHIRV PASAAGRVIG DATA SEQUENCE KGGKTVNELQ NLTAAEVVVP RDQTPDENDQ VIVKIIGHFY ASQMAQRKIR DATA SEQUENCE DILAQVKQ 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 405 Q C 0.000 176.002 176.000 0.003 0.000 1.003 405 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 405 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 406 E N 2.248 122.452 120.200 0.006 0.000 2.280 406 E HA 0.595 4.945 4.350 -0.001 0.000 0.264 406 E C -0.448 176.158 176.600 0.010 0.000 1.064 406 E CA -0.887 55.519 56.400 0.009 0.000 0.900 406 E CB 1.525 31.233 29.700 0.013 0.000 1.123 406 E HN 0.429 nan 8.360 nan 0.000 0.418 407 M N 1.926 121.533 119.600 0.012 0.000 2.393 407 M HA 0.429 4.908 4.480 -0.001 0.000 0.299 407 M C -1.996 174.313 176.300 0.015 0.000 1.103 407 M CA -0.832 54.474 55.300 0.010 0.000 0.910 407 M CB 1.907 34.511 32.600 0.007 0.000 1.659 407 M HN 0.398 nan 8.290 nan 0.000 0.445 408 V N 4.113 124.030 119.914 0.005 0.000 2.841 408 V HA 0.435 4.554 4.120 -0.001 0.000 0.310 408 V C -1.162 174.904 176.094 -0.047 0.000 1.090 408 V CA -0.691 61.613 62.300 0.007 0.000 0.930 408 V CB 2.565 34.401 31.823 0.022 0.000 1.014 408 V HN 0.865 nan 8.190 nan 0.000 0.425 409 Q N 2.557 122.313 119.800 -0.074 0.000 2.333 409 Q HA 0.709 5.048 4.340 -0.001 0.000 0.265 409 Q C -1.177 174.576 176.000 -0.412 0.000 0.989 409 Q CA -0.506 55.131 55.803 -0.276 0.000 0.842 409 Q CB 2.510 31.064 28.738 -0.308 0.000 1.262 409 Q HN 0.557 nan 8.270 nan 0.000 0.451 410 V N 3.589 123.212 119.914 -0.485 0.000 2.409 410 V HA 0.424 4.543 4.120 -0.001 0.000 0.291 410 V C -0.844 174.906 176.094 -0.573 0.000 1.020 410 V CA -0.727 61.345 62.300 -0.379 0.000 0.848 410 V CB 0.542 32.264 31.823 -0.168 0.000 0.990 410 V HN 0.617 nan 8.190 nan 0.000 0.430 411 F N 5.871 125.736 119.950 -0.141 0.000 2.411 411 F HA 0.631 5.157 4.527 -0.001 0.000 0.355 411 F C 0.470 176.202 175.800 -0.114 0.000 1.117 411 F CA -0.521 57.400 58.000 -0.131 0.000 1.139 411 F CB 0.875 39.786 39.000 -0.147 0.000 1.120 411 F HN 0.428 nan 8.300 nan 0.000 0.493 412 I N 0.961 121.534 120.570 0.006 0.000 2.693 412 I HA 0.669 4.838 4.170 -0.001 0.000 0.303 412 I C -2.860 173.226 176.117 -0.051 0.000 1.025 412 I CA -3.126 58.142 61.300 -0.053 0.000 1.086 412 I CB 1.931 39.855 38.000 -0.127 0.000 1.268 412 I HN 0.197 nan 8.210 nan 0.000 0.440 413 P HA 0.009 nan 4.420 nan 0.000 0.262 413 P C 0.423 177.630 177.300 -0.156 0.000 1.182 413 P CA 0.256 63.279 63.100 -0.129 0.000 0.761 413 P CB 0.993 32.557 31.700 -0.226 0.000 0.795 414 A N 4.522 127.292 122.820 -0.083 0.000 1.972 414 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 414 A C 1.804 179.342 177.584 -0.078 0.000 1.169 414 A CA 1.346 53.345 52.037 -0.063 0.000 0.635 414 A CB -0.949 18.036 19.000 -0.025 0.000 0.810 414 A HN 0.675 nan 8.150 nan 0.000 0.446 415 Q N -0.710 119.045 119.800 -0.076 0.000 2.515 415 Q HA 0.141 4.480 4.340 -0.001 0.000 0.212 415 Q C 1.290 177.247 176.000 -0.072 0.000 0.970 415 Q CA 1.130 56.931 55.803 -0.004 0.000 0.941 415 Q CB -0.386 28.426 28.738 0.124 0.000 0.998 415 Q HN 0.563 nan 8.270 nan 0.000 0.518 416 A N 0.438 123.055 122.820 -0.340 0.000 2.348 416 A HA 0.268 4.587 4.320 -0.001 0.000 0.224 416 A C 1.957 179.410 177.584 -0.217 0.000 1.227 416 A CA -0.075 51.646 52.037 -0.527 0.000 0.885 416 A CB 0.147 18.544 19.000 -1.006 0.000 0.933 416 A HN 0.145 nan 8.150 nan 0.000 0.506 417 V N 0.246 120.083 119.914 -0.128 0.000 2.287 417 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 417 V C 2.854 178.927 176.094 -0.036 0.000 1.053 417 V CA 2.198 64.456 62.300 -0.070 0.000 1.027 417 V CB -1.400 30.396 31.823 -0.044 0.000 0.646 417 V HN 0.544 nan 8.190 nan 0.000 0.447 418 G N -0.051 108.740 108.800 -0.016 0.000 2.514 418 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.217 418 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.217 418 G C 1.807 176.698 174.900 -0.016 0.000 1.198 418 G CA 1.438 46.539 45.100 0.002 0.000 0.780 418 G HN 0.643 nan 8.290 nan 0.000 0.565 419 A N 0.587 123.401 122.820 -0.010 0.000 1.917 419 A HA -0.067 4.252 4.320 -0.001 0.000 0.219 419 A C 2.303 179.760 177.584 -0.213 0.000 1.182 419 A CA 1.744 53.740 52.037 -0.067 0.000 0.633 419 A CB -0.291 18.743 19.000 0.057 0.000 0.819 419 A HN 0.347 nan 8.150 nan 0.000 0.448 420 I N -0.914 119.595 120.570 -0.103 0.000 2.876 420 I HA -0.053 4.116 4.170 -0.001 0.000 0.264 420 I C 2.125 178.375 176.117 0.222 0.000 1.204 420 I CA 0.807 62.115 61.300 0.015 0.000 1.485 420 I CB -0.848 37.165 38.000 0.021 0.000 1.103 420 I HN 0.321 nan 8.210 nan 0.000 0.446 421 I N 0.217 120.842 120.570 0.092 0.000 2.368 421 I HA 0.181 4.350 4.170 -0.001 0.000 0.238 421 I C 1.189 177.388 176.117 0.137 0.000 1.076 421 I CA 0.913 62.278 61.300 0.108 0.000 1.397 421 I CB -0.260 37.767 38.000 0.046 0.000 1.141 421 I HN 0.317 nan 8.210 nan 0.000 0.430 422 G N 0.947 109.785 108.800 0.064 0.000 2.497 422 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.686 422 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.686 422 G C -0.615 174.305 174.900 0.035 0.000 1.288 422 G CA -0.859 44.276 45.100 0.058 0.000 0.899 422 G HN 0.086 nan 8.290 nan 0.000 0.608 423 K N 1.273 121.688 120.400 0.025 0.000 2.245 423 K HA 0.275 4.594 4.320 -0.001 0.000 0.281 423 K C 0.578 177.190 176.600 0.021 0.000 1.079 423 K CA 0.743 57.040 56.287 0.017 0.000 1.000 423 K CB -0.259 32.248 32.500 0.012 0.000 1.038 423 K HN 0.646 nan 8.250 nan 0.000 0.430 424 K N 0.941 121.353 120.400 0.019 0.000 3.392 424 K HA -0.147 4.172 4.320 -0.001 0.000 0.288 424 K C 0.538 177.151 176.600 0.020 0.000 1.373 424 K CA 0.293 56.590 56.287 0.017 0.000 0.873 424 K CB -1.698 30.811 32.500 0.014 0.000 1.547 424 K HN 0.949 nan 8.250 nan 0.000 0.491 425 G N 0.649 109.466 108.800 0.028 0.000 2.157 425 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.248 425 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.248 425 G C 0.743 175.666 174.900 0.038 0.000 0.979 425 G CA 0.785 45.904 45.100 0.031 0.000 0.650 425 G HN 0.405 nan 8.290 nan 0.000 0.529 426 Q N -0.874 118.953 119.800 0.045 0.000 2.002 426 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 426 Q C 2.083 178.118 176.000 0.059 0.000 0.988 426 Q CA 1.501 57.331 55.803 0.045 0.000 0.843 426 Q CB -0.268 28.498 28.738 0.047 0.000 0.908 426 Q HN 0.729 nan 8.270 nan 0.000 0.420 427 H N -0.126 118.939 119.070 -0.008 0.000 2.521 427 H HA -0.049 4.506 4.556 -0.001 0.000 0.286 427 H C 1.723 177.049 175.328 -0.004 0.000 1.034 427 H CA 0.879 56.919 56.048 -0.013 0.000 1.278 427 H CB 0.262 30.016 29.762 -0.014 0.000 1.386 427 H HN 0.266 nan 8.280 nan 0.000 0.567 428 I N 0.142 120.719 120.570 0.011 0.000 2.810 428 I HA -0.100 4.069 4.170 -0.001 0.000 0.262 428 I C 2.036 178.133 176.117 -0.034 0.000 1.131 428 I CA 0.401 61.690 61.300 -0.019 0.000 1.453 428 I CB 0.085 38.102 38.000 0.029 0.000 1.161 428 I HN -0.016 nan 8.210 nan 0.000 0.444 429 K N 0.112 120.503 120.400 -0.015 0.000 2.211 429 K HA -0.203 4.117 4.320 -0.001 0.000 0.203 429 K C 1.932 178.522 176.600 -0.017 0.000 1.050 429 K CA 1.072 57.353 56.287 -0.010 0.000 0.945 429 K CB -0.126 32.374 32.500 -0.000 0.000 0.732 429 K HN 0.416 nan 8.250 nan 0.000 0.451 430 Q N 0.538 120.310 119.800 -0.047 0.000 2.389 430 Q HA -0.059 4.280 4.340 -0.001 0.000 0.204 430 Q C 1.539 177.504 176.000 -0.059 0.000 0.944 430 Q CA 0.572 56.341 55.803 -0.057 0.000 0.908 430 Q CB 0.311 28.993 28.738 -0.093 0.000 1.002 430 Q HN 0.167 nan 8.270 nan 0.000 0.493 431 L N -0.105 121.056 121.223 -0.103 0.000 2.590 431 L HA 0.121 4.461 4.340 -0.001 0.000 0.227 431 L C 1.853 178.747 176.870 0.039 0.000 1.099 431 L CA 1.014 55.834 54.840 -0.034 0.000 0.872 431 L CB 0.276 42.233 42.059 -0.170 0.000 1.088 431 L HN 0.183 nan 8.230 nan 0.000 0.479 432 S N -1.552 114.154 115.700 0.011 0.000 2.478 432 S HA -0.066 4.403 4.470 -0.001 0.000 0.222 432 S C 2.092 176.705 174.600 0.023 0.000 1.008 432 S CA 0.353 58.561 58.200 0.013 0.000 0.928 432 S CB -0.317 62.884 63.200 0.002 0.000 0.781 432 S HN 0.490 nan 8.310 nan 0.000 0.518 433 R N 0.021 120.545 120.500 0.039 0.000 2.062 433 R HA 0.039 4.378 4.340 -0.001 0.000 0.226 433 R C 2.117 178.473 176.300 0.093 0.000 1.125 433 R CA 1.159 57.290 56.100 0.051 0.000 0.966 433 R CB -0.471 29.858 30.300 0.047 0.000 0.861 433 R HN 0.424 nan 8.270 nan 0.000 0.433 434 F N 1.234 121.160 119.950 -0.040 0.000 2.051 434 F HA -0.038 4.488 4.527 -0.001 0.000 0.296 434 F C 2.001 177.794 175.800 -0.012 0.000 1.122 434 F CA 1.835 59.816 58.000 -0.031 0.000 1.201 434 F CB -0.677 38.291 39.000 -0.054 0.000 0.978 434 F HN 0.093 nan 8.300 nan 0.000 0.472 435 A N -0.850 121.862 122.820 -0.181 0.000 2.167 435 A HA 0.142 4.461 4.320 -0.001 0.000 0.214 435 A C 1.300 178.807 177.584 -0.128 0.000 1.151 435 A CA 0.895 52.781 52.037 -0.252 0.000 0.735 435 A CB -0.858 18.087 19.000 -0.093 0.000 0.802 435 A HN 0.428 nan 8.150 nan 0.000 0.467 436 S N -1.602 114.057 115.700 -0.069 0.000 3.697 436 S HA -0.031 4.438 4.470 -0.001 0.000 0.388 436 S C -0.018 174.568 174.600 -0.023 0.000 0.941 436 S CA 0.488 58.667 58.200 -0.036 0.000 1.247 436 S CB -1.790 61.385 63.200 -0.042 0.000 0.904 436 S HN 1.791 nan 8.310 nan 0.000 0.518 437 A N 0.852 123.665 122.820 -0.013 0.000 2.498 437 A HA 0.812 5.131 4.320 -0.001 0.000 0.298 437 A C 0.052 177.634 177.584 -0.003 0.000 1.075 437 A CA -0.492 51.541 52.037 -0.006 0.000 0.714 437 A CB 1.431 20.429 19.000 -0.002 0.000 1.299 437 A HN 0.474 nan 8.150 nan 0.000 0.407 438 S N 0.700 116.398 115.700 -0.004 0.000 2.510 438 S HA 0.462 4.932 4.470 -0.001 0.000 0.279 438 S C -0.272 174.323 174.600 -0.008 0.000 1.284 438 S CA 0.189 58.386 58.200 -0.005 0.000 1.059 438 S CB -0.260 62.936 63.200 -0.006 0.000 0.901 438 S HN 0.437 nan 8.310 nan 0.000 0.491 439 I N 4.124 124.688 120.570 -0.009 0.000 2.583 439 I HA 0.223 4.392 4.170 -0.001 0.000 0.276 439 I C -0.483 175.624 176.117 -0.017 0.000 1.089 439 I CA -0.544 60.748 61.300 -0.014 0.000 1.103 439 I CB 0.812 38.807 38.000 -0.008 0.000 1.209 439 I HN 0.314 nan 8.210 nan 0.000 0.484 440 K N 6.310 126.695 120.400 -0.024 0.000 2.130 440 K HA 0.614 4.933 4.320 -0.001 0.000 0.268 440 K C -0.444 176.134 176.600 -0.037 0.000 0.983 440 K CA -0.635 55.637 56.287 -0.024 0.000 0.893 440 K CB 2.593 35.080 32.500 -0.022 0.000 1.066 440 K HN 0.468 nan 8.250 nan 0.000 0.450 441 I N 2.372 122.924 120.570 -0.031 0.000 2.307 441 I HA 0.139 4.308 4.170 -0.001 0.000 0.289 441 I C 0.480 176.577 176.117 -0.034 0.000 1.021 441 I CA -0.641 60.634 61.300 -0.042 0.000 1.224 441 I CB 1.423 39.403 38.000 -0.033 0.000 1.376 441 I HN 0.606 nan 8.210 nan 0.000 0.470 442 A N 9.178 131.972 122.820 -0.044 0.000 2.483 442 A HA 0.459 4.778 4.320 -0.001 0.000 0.238 442 A C -2.293 175.284 177.584 -0.013 0.000 1.070 442 A CA -0.835 51.187 52.037 -0.026 0.000 0.770 442 A CB -0.449 18.535 19.000 -0.027 0.000 1.008 442 A HN 0.451 nan 8.150 nan 0.000 0.497 443 P HA 0.370 nan 4.420 nan 0.000 0.277 443 P C -2.720 174.586 177.300 0.010 0.000 1.240 443 P CA -1.465 61.636 63.100 0.002 0.000 0.798 443 P CB -0.044 31.658 31.700 0.004 0.000 0.979 444 P HA 0.221 nan 4.420 nan 0.000 0.286 444 P C 0.452 177.763 177.300 0.018 0.000 1.269 444 P CA -0.126 62.984 63.100 0.017 0.000 0.787 444 P CB 1.395 33.102 31.700 0.011 0.000 0.920 445 E N 1.105 121.320 120.200 0.025 0.000 2.007 445 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 445 E C 0.980 177.589 176.600 0.015 0.000 0.999 445 E CA 1.525 57.939 56.400 0.022 0.000 0.811 445 E CB -0.441 29.276 29.700 0.028 0.000 0.762 445 E HN 0.659 nan 8.360 nan 0.000 0.450 446 T N -0.712 113.850 114.554 0.013 0.000 2.771 446 T HA 0.146 4.495 4.350 -0.001 0.000 0.290 446 T C -2.096 172.609 174.700 0.008 0.000 1.005 446 T CA -1.324 60.782 62.100 0.009 0.000 0.944 446 T CB 0.491 69.363 68.868 0.007 0.000 1.147 446 T HN -0.152 nan 8.240 nan 0.000 0.534 447 P HA 0.349 nan 4.420 nan 0.000 0.262 447 P C -0.451 176.852 177.300 0.004 0.000 1.304 447 P CA 0.181 63.284 63.100 0.005 0.000 0.859 447 P CB 0.151 31.853 31.700 0.004 0.000 1.310 448 D N -1.074 119.328 120.400 0.004 0.000 2.837 448 D HA 0.056 4.695 4.640 -0.001 0.000 0.340 448 D C -0.194 176.107 176.300 0.003 0.000 1.451 448 D CA 0.077 54.078 54.000 0.003 0.000 0.798 448 D CB 0.190 40.991 40.800 0.002 0.000 1.169 448 D HN 0.028 nan 8.370 nan 0.000 0.449 449 S N -0.776 114.927 115.700 0.005 0.000 2.562 449 S HA 0.416 4.885 4.470 -0.001 0.000 0.281 449 S C 1.547 176.149 174.600 0.003 0.000 1.333 449 S CA -0.353 57.851 58.200 0.007 0.000 1.052 449 S CB 1.956 65.165 63.200 0.016 0.000 0.884 449 S HN 0.289 nan 8.310 nan 0.000 0.506 450 K N 2.624 123.024 120.400 0.000 0.000 1.991 450 K HA 0.208 4.527 4.320 -0.001 0.000 0.207 450 K C 1.127 177.727 176.600 -0.000 0.000 1.045 450 K CA 1.701 57.985 56.287 -0.005 0.000 0.937 450 K CB -1.416 31.077 32.500 -0.012 0.000 0.720 450 K HN 1.174 nan 8.250 nan 0.000 0.438 451 V N -2.195 117.730 119.914 0.019 0.000 3.093 451 V HA 0.786 4.905 4.120 -0.001 0.000 0.320 451 V C -0.433 175.704 176.094 0.071 0.000 1.093 451 V CA -1.502 60.829 62.300 0.051 0.000 1.016 451 V CB 1.761 33.654 31.823 0.116 0.000 1.096 451 V HN 0.417 nan 8.190 nan 0.000 0.452 452 R N 1.815 122.350 120.500 0.058 0.000 2.803 452 R HA 0.567 4.906 4.340 -0.001 0.000 0.276 452 R C -0.982 175.315 176.300 -0.004 0.000 0.978 452 R CA -0.794 55.326 56.100 0.033 0.000 0.939 452 R CB 2.127 32.417 30.300 -0.018 0.000 1.179 452 R HN 0.979 nan 8.270 nan 0.000 0.472 453 M N 2.574 122.131 119.600 -0.071 0.000 2.088 453 M HA 0.260 4.739 4.480 -0.001 0.000 0.346 453 M C -1.067 175.069 176.300 -0.273 0.000 1.111 453 M CA -0.707 54.388 55.300 -0.342 0.000 1.017 453 M CB 1.135 33.538 32.600 -0.329 0.000 1.568 453 M HN 0.193 nan 8.290 nan 0.000 0.445 454 V N 6.955 126.681 119.914 -0.313 0.000 2.432 454 V HA 0.352 4.471 4.120 -0.001 0.000 0.275 454 V C -0.111 175.857 176.094 -0.210 0.000 1.043 454 V CA -0.398 61.782 62.300 -0.200 0.000 0.925 454 V CB 1.074 32.806 31.823 -0.152 0.000 0.985 454 V HN 0.751 nan 8.190 nan 0.000 0.466 455 I N 6.244 126.733 120.570 -0.135 0.000 2.339 455 I HA 0.501 4.670 4.170 -0.001 0.000 0.290 455 I C -0.353 175.727 176.117 -0.062 0.000 0.994 455 I CA -0.029 61.208 61.300 -0.105 0.000 1.191 455 I CB 1.330 39.284 38.000 -0.077 0.000 1.343 455 I HN 0.411 nan 8.210 nan 0.000 0.458 456 I N 5.583 126.124 120.570 -0.048 0.000 2.436 456 I HA 0.435 4.604 4.170 -0.001 0.000 0.289 456 I C -0.648 175.464 176.117 -0.009 0.000 1.010 456 I CA -0.319 60.968 61.300 -0.022 0.000 1.098 456 I CB 2.051 40.046 38.000 -0.009 0.000 1.266 456 I HN 0.492 nan 8.210 nan 0.000 0.434 457 T N 3.818 118.369 114.554 -0.005 0.000 2.841 457 T HA 0.820 5.170 4.350 -0.001 0.000 0.285 457 T C -0.068 174.633 174.700 0.002 0.000 0.991 457 T CA -0.832 61.267 62.100 -0.001 0.000 0.966 457 T CB 1.956 70.822 68.868 -0.004 0.000 0.962 457 T HN 1.015 nan 8.240 nan 0.000 0.438 458 G N 3.292 112.095 108.800 0.005 0.000 2.320 458 G HA2 0.519 4.479 3.960 -0.001 0.000 0.297 458 G HA3 0.519 4.479 3.960 -0.001 0.000 0.297 458 G C -3.492 171.412 174.900 0.008 0.000 1.344 458 G CA -0.950 44.152 45.100 0.004 0.000 0.851 458 G HN 0.521 nan 8.290 nan 0.000 0.567 459 P HA 0.353 nan 4.420 nan 0.000 0.276 459 P C -2.075 175.234 177.300 0.015 0.000 1.261 459 P CA -1.361 61.742 63.100 0.004 0.000 0.800 459 P CB 0.801 32.498 31.700 -0.004 0.000 1.066 460 P HA -0.220 nan 4.420 nan 0.000 0.216 460 P C 1.152 178.483 177.300 0.053 0.000 1.153 460 P CA 1.779 64.895 63.100 0.026 0.000 0.858 460 P CB -0.203 31.494 31.700 -0.005 0.000 0.789 461 E N -0.131 120.081 120.200 0.020 0.000 2.097 461 E HA -0.183 4.166 4.350 -0.001 0.000 0.196 461 E C 2.124 178.767 176.600 0.071 0.000 1.000 461 E CA 1.736 58.153 56.400 0.028 0.000 0.804 461 E CB -1.210 28.482 29.700 -0.013 0.000 0.740 461 E HN 0.209 nan 8.360 nan 0.000 0.454 462 A N 0.838 123.680 122.820 0.037 0.000 1.929 462 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 462 A C 2.101 179.718 177.584 0.056 0.000 1.176 462 A CA 0.988 53.037 52.037 0.019 0.000 0.628 462 A CB -0.259 18.741 19.000 -0.000 0.000 0.816 462 A HN 0.066 nan 8.150 nan 0.000 0.444 463 Q N -1.214 118.635 119.800 0.082 0.000 2.096 463 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 463 Q C 1.897 177.998 176.000 0.169 0.000 0.982 463 Q CA 1.661 57.526 55.803 0.103 0.000 0.850 463 Q CB -0.592 28.202 28.738 0.093 0.000 0.901 463 Q HN 0.732 nan 8.270 nan 0.000 0.422 464 F N 1.853 121.840 119.950 0.062 0.000 2.102 464 F HA -0.179 4.347 4.527 -0.002 0.000 0.298 464 F C 2.091 178.000 175.800 0.182 0.000 1.105 464 F CA 1.432 59.515 58.000 0.138 0.000 1.239 464 F CB 0.049 39.095 39.000 0.078 0.000 0.991 464 F HN -0.039 nan 8.300 nan 0.000 0.474 465 K N 0.243 120.740 120.400 0.162 0.000 2.026 465 K HA -0.117 4.202 4.320 -0.001 0.000 0.208 465 K C 2.309 178.907 176.600 -0.004 0.000 1.048 465 K CA 1.309 57.596 56.287 -0.000 0.000 0.929 465 K CB -0.822 31.576 32.500 -0.171 0.000 0.713 465 K HN 0.346 nan 8.250 nan 0.000 0.439 466 A N 1.852 124.687 122.820 0.024 0.000 1.898 466 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 466 A C 2.167 179.788 177.584 0.060 0.000 1.181 466 A CA 1.311 53.381 52.037 0.054 0.000 0.620 466 A CB -0.466 18.558 19.000 0.041 0.000 0.819 466 A HN 0.320 nan 8.150 nan 0.000 0.442 467 Q N -0.828 119.026 119.800 0.090 0.000 2.079 467 Q HA -0.106 4.233 4.340 -0.001 0.000 0.200 467 Q C 2.232 178.291 176.000 0.097 0.000 0.974 467 Q CA 1.160 57.076 55.803 0.188 0.000 0.840 467 Q CB -0.419 28.504 28.738 0.308 0.000 0.898 467 Q HN 0.691 nan 8.270 nan 0.000 0.430 468 G N 1.018 109.674 108.800 -0.241 0.000 2.418 468 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 468 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 468 G C 1.497 176.164 174.900 -0.389 0.000 1.158 468 G CA 0.293 44.838 45.100 -0.924 0.000 0.771 468 G HN 0.102 nan 8.290 nan 0.000 0.545 469 R N 0.102 120.537 120.500 -0.109 0.000 2.120 469 R HA 0.055 4.395 4.340 -0.001 0.000 0.234 469 R C 2.551 178.863 176.300 0.020 0.000 1.123 469 R CA 0.669 56.776 56.100 0.010 0.000 0.975 469 R CB -0.652 29.729 30.300 0.135 0.000 0.866 469 R HN 0.470 nan 8.270 nan 0.000 0.446 470 I N -0.794 119.792 120.570 0.026 0.000 2.193 470 I HA -0.273 3.897 4.170 -0.001 0.000 0.240 470 I C 1.958 178.064 176.117 -0.019 0.000 1.084 470 I CA 1.156 62.465 61.300 0.015 0.000 1.365 470 I CB -0.452 37.542 38.000 -0.010 0.000 1.064 470 I HN 0.018 nan 8.210 nan 0.000 0.410 471 Y N 1.114 121.337 120.300 -0.130 0.000 2.193 471 Y HA -0.262 4.287 4.550 -0.001 0.000 0.285 471 Y C 2.530 178.336 175.900 -0.156 0.000 1.166 471 Y CA 1.811 59.818 58.100 -0.156 0.000 1.181 471 Y CB -0.941 37.392 38.460 -0.211 0.000 0.976 471 Y HN 0.165 nan 8.280 nan 0.000 0.520 472 G N -0.897 107.893 108.800 -0.018 0.000 2.394 472 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.214 472 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.214 472 G C 1.608 176.516 174.900 0.013 0.000 1.176 472 G CA 0.888 45.967 45.100 -0.036 0.000 0.786 472 G HN 0.205 nan 8.290 nan 0.000 0.533 473 K N 0.438 120.855 120.400 0.028 0.000 2.113 473 K HA 0.025 4.344 4.320 -0.001 0.000 0.208 473 K C 2.411 179.072 176.600 0.101 0.000 1.047 473 K CA 0.970 57.286 56.287 0.049 0.000 0.928 473 K CB -0.506 32.027 32.500 0.055 0.000 0.716 473 K HN 0.365 nan 8.250 nan 0.000 0.446 474 L N -0.131 121.157 121.223 0.108 0.000 2.093 474 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 474 L C 2.304 179.367 176.870 0.322 0.000 1.085 474 L CA 0.962 55.953 54.840 0.252 0.000 0.755 474 L CB -0.460 41.693 42.059 0.157 0.000 0.904 474 L HN 0.123 nan 8.230 nan 0.000 0.435 475 K N 1.047 121.543 120.400 0.159 0.000 1.973 475 K HA -0.185 4.134 4.320 -0.001 0.000 0.212 475 K C 1.846 178.515 176.600 0.114 0.000 1.047 475 K CA 1.638 58.006 56.287 0.134 0.000 0.937 475 K CB -0.324 32.210 32.500 0.056 0.000 0.721 475 K HN 0.238 nan 8.250 nan 0.000 0.440 476 E N 0.407 120.652 120.200 0.074 0.000 2.068 476 E HA -0.219 4.130 4.350 -0.001 0.000 0.207 476 E C 1.472 178.090 176.600 0.030 0.000 1.032 476 E CA 1.634 58.059 56.400 0.041 0.000 0.839 476 E CB -0.183 29.531 29.700 0.025 0.000 0.758 476 E HN 0.331 nan 8.360 nan 0.000 0.457 477 E N 0.595 120.840 120.200 0.075 0.000 2.485 477 E HA -0.036 4.313 4.350 -0.001 0.000 0.194 477 E C -0.133 176.328 176.600 -0.232 0.000 1.098 477 E CA 0.014 56.402 56.400 -0.020 0.000 0.878 477 E CB -0.339 29.471 29.700 0.183 0.000 0.939 477 E HN 0.243 nan 8.360 nan 0.000 0.503 478 N N 0.002 118.665 118.700 -0.061 0.000 2.725 478 N HA -0.207 4.532 4.740 -0.001 0.000 0.251 478 N C -0.007 175.379 175.510 -0.208 0.000 1.031 478 N CA 0.392 53.389 53.050 -0.088 0.000 0.720 478 N CB -1.373 37.035 38.487 -0.132 0.000 0.930 478 N HN 0.218 nan 8.380 nan 0.000 0.543 479 F N -0.927 119.073 119.950 0.084 0.000 2.569 479 F HA 0.202 4.729 4.527 -0.001 0.000 0.295 479 F C 0.958 176.643 175.800 -0.193 0.000 1.115 479 F CA 0.547 58.530 58.000 -0.028 0.000 1.450 479 F CB 0.202 39.214 39.000 0.021 0.000 1.107 479 F HN -0.021 nan 8.300 nan 0.000 0.563 480 F N -0.446 119.599 119.950 0.157 0.000 2.561 480 F HA 0.725 5.251 4.527 -0.001 0.000 0.321 480 F C 0.491 176.321 175.800 0.050 0.000 1.065 480 F CA -1.358 56.699 58.000 0.095 0.000 0.934 480 F CB 1.486 40.548 39.000 0.102 0.000 1.215 480 F HN -0.116 nan 8.300 nan 0.000 0.471 485 E N 2.059 122.315 120.200 0.093 0.000 2.360 485 E HA 0.142 4.491 4.350 -0.001 0.000 0.269 485 E C -0.132 176.439 176.600 -0.049 0.000 1.022 485 E CA -0.260 56.166 56.400 0.043 0.000 0.887 485 E CB 1.550 31.287 29.700 0.062 0.000 0.990 485 E HN 0.232 nan 8.360 nan 0.000 0.426 486 V N 4.406 124.160 119.914 -0.266 0.000 2.450 486 V HA -0.015 4.105 4.120 -0.001 0.000 0.281 486 V C 0.574 176.555 176.094 -0.188 0.000 1.019 486 V CA 0.503 62.307 62.300 -0.826 0.000 1.062 486 V CB -0.158 31.280 31.823 -0.642 0.000 0.979 486 V HN 0.433 nan 8.190 nan 0.000 0.477 487 K N 5.808 126.120 120.400 -0.146 0.000 2.244 487 K HA 0.722 5.041 4.320 -0.001 0.000 0.260 487 K C -1.048 175.589 176.600 0.062 0.000 0.951 487 K CA -0.587 55.779 56.287 0.133 0.000 0.826 487 K CB 1.924 34.537 32.500 0.188 0.000 1.108 487 K HN 0.505 nan 8.250 nan 0.000 0.433 488 L N 1.634 122.893 121.223 0.061 0.000 2.354 488 L HA 0.415 4.754 4.340 -0.001 0.000 0.264 488 L C -0.182 176.753 176.870 0.109 0.000 1.008 488 L CA -0.923 53.906 54.840 -0.018 0.000 0.819 488 L CB 2.181 44.027 42.059 -0.354 0.000 1.339 488 L HN 0.624 nan 8.230 nan 0.000 0.420 489 E N 0.651 120.933 120.200 0.137 0.000 2.301 489 E HA 0.434 4.783 4.350 -0.001 0.000 0.275 489 E C -1.301 175.469 176.600 0.284 0.000 1.030 489 E CA -0.231 56.288 56.400 0.200 0.000 0.852 489 E CB 1.307 31.095 29.700 0.147 0.000 1.060 489 E HN 0.517 nan 8.360 nan 0.000 0.401 490 T N 3.480 118.213 114.554 0.297 0.000 2.971 490 T HA 0.302 4.651 4.350 -0.001 0.000 0.304 490 T C -1.346 173.605 174.700 0.417 0.000 1.038 490 T CA -0.641 61.608 62.100 0.247 0.000 1.007 490 T CB 0.809 69.782 68.868 0.174 0.000 1.055 490 T HN 0.440 nan 8.240 nan 0.000 0.451 491 H N 2.295 121.503 119.070 0.230 0.000 2.469 491 H HA 0.705 5.261 4.556 -0.000 0.000 0.342 491 H C -0.082 175.300 175.328 0.089 0.000 1.115 491 H CA -1.178 54.975 56.048 0.175 0.000 1.204 491 H CB 1.808 31.721 29.762 0.251 0.000 1.492 491 H HN 0.522 nan 8.280 nan 0.000 0.499 492 I N -0.297 120.383 120.570 0.183 0.000 2.509 492 I HA 0.519 4.688 4.170 -0.001 0.000 0.293 492 I C -0.479 175.681 176.117 0.072 0.000 1.020 492 I CA -1.213 60.148 61.300 0.101 0.000 1.088 492 I CB 2.095 40.133 38.000 0.063 0.000 1.267 492 I HN 0.339 nan 8.210 nan 0.000 0.430 493 R N 4.547 125.082 120.500 0.058 0.000 2.357 493 R HA 0.623 4.962 4.340 -0.001 0.000 0.296 493 R C -0.583 175.730 176.300 0.022 0.000 1.052 493 R CA -0.518 55.605 56.100 0.038 0.000 0.988 493 R CB 2.078 32.402 30.300 0.039 0.000 1.025 493 R HN 0.728 nan 8.270 nan 0.000 0.469 494 V N 0.217 120.139 119.914 0.012 0.000 2.876 494 V HA 0.496 4.615 4.120 -0.001 0.000 0.312 494 V C -2.645 173.451 176.094 0.003 0.000 1.085 494 V CA -3.094 59.209 62.300 0.007 0.000 0.945 494 V CB 2.195 34.020 31.823 0.003 0.000 1.017 494 V HN 0.496 nan 8.190 nan 0.000 0.428 495 P HA -0.006 nan 4.420 nan 0.000 0.257 495 P C 0.886 178.186 177.300 -0.001 0.000 1.153 495 P CA 1.247 64.347 63.100 0.001 0.000 0.762 495 P CB 0.544 32.244 31.700 -0.001 0.000 0.743 496 A N 3.936 126.755 122.820 -0.001 0.000 2.019 496 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 496 A C 2.124 179.706 177.584 -0.004 0.000 1.164 496 A CA 1.955 53.991 52.037 -0.003 0.000 0.644 496 A CB -1.247 17.752 19.000 -0.002 0.000 0.805 496 A HN 0.576 nan 8.150 nan 0.000 0.449 497 S N 0.108 115.806 115.700 -0.003 0.000 2.382 497 S HA 0.051 4.520 4.470 -0.001 0.000 0.228 497 S C 1.952 176.550 174.600 -0.004 0.000 1.027 497 S CA 1.147 59.345 58.200 -0.003 0.000 0.991 497 S CB -0.516 62.683 63.200 -0.003 0.000 0.823 497 S HN 0.848 nan 8.310 nan 0.000 0.469 498 A N 1.308 124.126 122.820 -0.004 0.000 2.132 498 A HA 0.665 4.984 4.320 -0.001 0.000 0.213 498 A C 2.278 179.858 177.584 -0.006 0.000 1.154 498 A CA 0.783 52.817 52.037 -0.005 0.000 0.753 498 A CB -0.941 18.057 19.000 -0.005 0.000 0.826 498 A HN 0.717 nan 8.150 nan 0.000 0.469 499 A N -0.298 122.518 122.820 -0.007 0.000 2.125 499 A HA 0.133 4.452 4.320 -0.001 0.000 0.219 499 A C 2.106 179.684 177.584 -0.009 0.000 1.156 499 A CA 1.612 53.643 52.037 -0.009 0.000 0.671 499 A CB -0.848 18.146 19.000 -0.010 0.000 0.794 499 A HN 0.630 nan 8.150 nan 0.000 0.459 500 G N -1.201 107.595 108.800 -0.008 0.000 2.494 500 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.216 500 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.216 500 G C 1.635 176.531 174.900 -0.007 0.000 1.140 500 G CA 0.159 45.254 45.100 -0.008 0.000 0.801 500 G HN 0.391 nan 8.290 nan 0.000 0.536 501 R N 0.264 120.759 120.500 -0.007 0.000 2.115 501 R HA 0.040 4.380 4.340 -0.001 0.000 0.226 501 R C 2.531 178.826 176.300 -0.008 0.000 1.100 501 R CA 0.557 56.653 56.100 -0.007 0.000 0.980 501 R CB -0.667 29.628 30.300 -0.007 0.000 0.875 501 R HN 0.340 nan 8.270 nan 0.000 0.445 502 V N 1.471 121.380 119.914 -0.009 0.000 2.358 502 V HA -0.186 3.933 4.120 -0.001 0.000 0.246 502 V C 2.360 178.448 176.094 -0.010 0.000 1.047 502 V CA 1.470 63.763 62.300 -0.010 0.000 1.035 502 V CB -0.332 31.485 31.823 -0.011 0.000 0.658 502 V HN 0.193 nan 8.190 nan 0.000 0.452 503 I N -0.187 120.378 120.570 -0.010 0.000 2.286 503 I HA 0.165 4.334 4.170 -0.001 0.000 0.245 503 I C 1.325 177.438 176.117 -0.007 0.000 1.104 503 I CA 1.102 62.397 61.300 -0.009 0.000 1.397 503 I CB -0.811 37.184 38.000 -0.009 0.000 1.072 503 I HN 0.513 nan 8.210 nan 0.000 0.417 504 G N 1.680 110.476 108.800 -0.007 0.000 2.746 504 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.685 504 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.685 504 G C -0.222 174.675 174.900 -0.005 0.000 1.350 504 G CA -0.498 44.599 45.100 -0.006 0.000 0.837 504 G HN 0.355 nan 8.290 nan 0.000 0.564 505 K N 0.719 121.117 120.400 -0.005 0.000 2.402 505 K HA 0.412 4.731 4.320 -0.001 0.000 0.279 505 K C 1.494 178.092 176.600 -0.003 0.000 1.082 505 K CA 1.226 57.511 56.287 -0.004 0.000 1.080 505 K CB -0.561 31.937 32.500 -0.003 0.000 0.899 505 K HN 2.440 nan 8.250 nan 0.000 0.469 506 G N 3.200 111.998 108.800 -0.004 0.000 2.198 506 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.260 506 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.260 506 G C 0.687 175.585 174.900 -0.003 0.000 1.025 506 G CA 0.371 45.469 45.100 -0.003 0.000 0.769 506 G HN 1.479 nan 8.290 nan 0.000 0.507 507 G N -1.010 107.788 108.800 -0.004 0.000 2.160 507 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.251 507 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.251 507 G C 1.012 175.910 174.900 -0.003 0.000 1.008 507 G CA 1.403 46.501 45.100 -0.004 0.000 0.724 507 G HN 0.952 nan 8.290 nan 0.000 0.514 508 K N -0.699 119.699 120.400 -0.003 0.000 2.314 508 K HA 0.076 4.395 4.320 -0.001 0.000 0.198 508 K C 2.431 179.029 176.600 -0.003 0.000 1.045 508 K CA 1.140 57.425 56.287 -0.002 0.000 0.988 508 K CB -0.004 32.495 32.500 -0.002 0.000 0.783 508 K HN 0.347 nan 8.250 nan 0.000 0.484 509 T N 1.285 115.836 114.554 -0.005 0.000 2.668 509 T HA -0.110 4.239 4.350 -0.001 0.000 0.258 509 T C 1.916 176.612 174.700 -0.007 0.000 1.051 509 T CA 0.993 63.089 62.100 -0.006 0.000 1.155 509 T CB -0.293 68.571 68.868 -0.008 0.000 0.864 509 T HN -0.021 nan 8.240 nan 0.000 0.413 510 V N 2.497 122.406 119.914 -0.007 0.000 2.568 510 V HA -0.231 3.888 4.120 -0.001 0.000 0.253 510 V C 2.281 178.372 176.094 -0.005 0.000 1.072 510 V CA 2.355 64.650 62.300 -0.008 0.000 1.084 510 V CB -0.735 31.084 31.823 -0.008 0.000 0.676 510 V HN 0.542 nan 8.190 nan 0.000 0.469 511 N N 0.153 118.851 118.700 -0.003 0.000 2.084 511 N HA -0.244 4.496 4.740 -0.001 0.000 0.190 511 N C 1.951 177.462 175.510 0.001 0.000 1.030 511 N CA 2.178 55.228 53.050 0.000 0.000 0.849 511 N CB -0.361 38.126 38.487 0.001 0.000 1.012 511 N HN 0.653 nan 8.380 nan 0.000 0.423 512 E N -0.194 120.006 120.200 -0.001 0.000 2.106 512 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 512 E C 2.006 178.605 176.600 -0.002 0.000 0.984 512 E CA 0.559 56.959 56.400 0.000 0.000 0.806 512 E CB -0.077 29.622 29.700 -0.002 0.000 0.750 512 E HN 0.419 nan 8.360 nan 0.000 0.458 513 L N 0.674 121.892 121.223 -0.008 0.000 2.012 513 L HA -0.279 4.060 4.340 -0.001 0.000 0.210 513 L C 2.698 179.561 176.870 -0.012 0.000 1.073 513 L CA 1.685 56.516 54.840 -0.015 0.000 0.748 513 L CB -0.314 41.734 42.059 -0.019 0.000 0.891 513 L HN 0.240 nan 8.230 nan 0.000 0.431 514 Q N -0.747 119.050 119.800 -0.005 0.000 2.119 514 Q HA -0.177 4.163 4.340 -0.001 0.000 0.201 514 Q C 2.003 178.010 176.000 0.012 0.000 0.972 514 Q CA 1.276 57.079 55.803 0.001 0.000 0.847 514 Q CB -0.148 28.593 28.738 0.004 0.000 0.903 514 Q HN 0.506 nan 8.270 nan 0.000 0.433 515 N N 0.770 119.478 118.700 0.013 0.000 2.058 515 N HA -0.117 4.622 4.740 -0.001 0.000 0.191 515 N C 1.853 177.382 175.510 0.031 0.000 1.037 515 N CA 1.055 54.117 53.050 0.022 0.000 0.848 515 N CB -0.298 38.199 38.487 0.017 0.000 1.021 515 N HN 0.206 nan 8.380 nan 0.000 0.422 516 L N 0.339 121.577 121.223 0.023 0.000 2.046 516 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 516 L C 2.263 179.167 176.870 0.056 0.000 1.077 516 L CA 1.757 56.617 54.840 0.033 0.000 0.747 516 L CB -0.838 41.228 42.059 0.011 0.000 0.896 516 L HN 0.389 nan 8.230 nan 0.000 0.432 517 T N -4.655 109.916 114.554 0.027 0.000 3.015 517 T HA 0.363 4.712 4.350 -0.001 0.000 0.250 517 T C 1.291 176.027 174.700 0.061 0.000 1.057 517 T CA 0.579 62.688 62.100 0.015 0.000 1.066 517 T CB 0.744 69.557 68.868 -0.091 0.000 0.959 517 T HN 0.353 nan 8.240 nan 0.000 0.488 518 A N 0.762 123.609 122.820 0.046 0.000 3.383 518 A HA 0.058 4.377 4.320 -0.001 0.000 0.264 518 A C 0.918 178.496 177.584 -0.011 0.000 1.154 518 A CA 0.847 52.912 52.037 0.048 0.000 1.179 518 A CB -2.430 16.643 19.000 0.122 0.000 1.133 518 A HN 1.756 nan 8.150 nan 0.000 0.933 519 A N 0.177 122.965 122.820 -0.053 0.000 2.388 519 A HA 0.523 4.842 4.320 -0.001 0.000 0.257 519 A C 0.254 177.829 177.584 -0.015 0.000 1.095 519 A CA 0.219 52.221 52.037 -0.060 0.000 0.791 519 A CB 0.070 19.020 19.000 -0.083 0.000 1.029 519 A HN 0.608 nan 8.150 nan 0.000 0.489 520 E N 0.557 120.759 120.200 0.004 0.000 2.324 520 E HA 0.377 4.726 4.350 -0.001 0.000 0.271 520 E C -1.005 175.603 176.600 0.012 0.000 1.028 520 E CA -0.001 56.408 56.400 0.015 0.000 0.890 520 E CB 0.917 30.634 29.700 0.028 0.000 1.004 520 E HN 0.317 nan 8.360 nan 0.000 0.431 521 V N 4.115 124.033 119.914 0.006 0.000 2.525 521 V HA 0.316 4.435 4.120 -0.001 0.000 0.299 521 V C -0.543 175.549 176.094 -0.003 0.000 1.034 521 V CA -0.828 61.473 62.300 0.002 0.000 0.863 521 V CB 1.788 33.608 31.823 -0.006 0.000 0.999 521 V HN 0.375 nan 8.190 nan 0.000 0.423 522 V N 5.042 124.952 119.914 -0.007 0.000 2.638 522 V HA 0.501 4.620 4.120 -0.001 0.000 0.306 522 V C -0.417 175.658 176.094 -0.032 0.000 1.052 522 V CA -0.704 61.585 62.300 -0.018 0.000 0.885 522 V CB 2.300 34.111 31.823 -0.021 0.000 0.999 522 V HN 0.573 nan 8.190 nan 0.000 0.424 523 V N 5.981 125.878 119.914 -0.029 0.000 2.275 523 V HA 0.318 4.437 4.120 -0.001 0.000 0.272 523 V C -2.326 173.745 176.094 -0.038 0.000 1.028 523 V CA -1.942 60.336 62.300 -0.036 0.000 0.810 523 V CB 1.132 32.939 31.823 -0.026 0.000 1.043 523 V HN 0.743 nan 8.190 nan 0.000 0.453 524 P HA 0.036 nan 4.420 nan 0.000 0.258 524 P C -0.049 177.231 177.300 -0.033 0.000 1.172 524 P CA 0.216 63.289 63.100 -0.045 0.000 0.762 524 P CB 0.288 31.951 31.700 -0.063 0.000 0.764 525 R N 3.042 123.527 120.500 -0.025 0.000 2.438 525 R HA 0.141 4.480 4.340 -0.001 0.000 0.287 525 R C 0.157 176.447 176.300 -0.017 0.000 1.077 525 R CA -0.160 55.929 56.100 -0.019 0.000 1.034 525 R CB -0.650 29.641 30.300 -0.014 0.000 0.993 525 R HN 0.546 nan 8.270 nan 0.000 0.459 526 D N 1.324 121.715 120.400 -0.015 0.000 2.897 526 D HA -0.145 4.495 4.640 -0.001 0.000 0.250 526 D C -0.894 175.398 176.300 -0.013 0.000 1.086 526 D CA 0.866 54.859 54.000 -0.012 0.000 0.799 526 D CB -0.343 40.451 40.800 -0.010 0.000 1.043 526 D HN 0.578 nan 8.370 nan 0.000 0.427 527 Q N -0.532 119.260 119.800 -0.014 0.000 2.252 527 Q HA 0.680 5.019 4.340 -0.001 0.000 0.256 527 Q C 0.270 176.266 176.000 -0.008 0.000 1.020 527 Q CA -0.843 54.953 55.803 -0.013 0.000 0.913 527 Q CB 1.041 29.769 28.738 -0.018 0.000 1.286 527 Q HN 0.345 nan 8.270 nan 0.000 0.480 528 T N -1.304 113.247 114.554 -0.005 0.000 2.762 528 T HA 0.395 4.744 4.350 -0.001 0.000 0.303 528 T C -2.413 172.287 174.700 0.001 0.000 0.977 528 T CA -1.940 60.159 62.100 -0.001 0.000 0.961 528 T CB 0.082 68.950 68.868 0.001 0.000 0.944 528 T HN 0.208 nan 8.240 nan 0.000 0.481 529 P HA 0.071 nan 4.420 nan 0.000 0.261 529 P C 0.458 177.762 177.300 0.007 0.000 1.183 529 P CA -0.019 63.082 63.100 0.003 0.000 0.761 529 P CB 0.414 32.115 31.700 0.002 0.000 0.785 530 D N 2.279 122.685 120.400 0.010 0.000 2.243 530 D HA -0.125 4.514 4.640 -0.001 0.000 0.237 530 D C 1.058 177.364 176.300 0.011 0.000 1.364 530 D CA -0.073 53.936 54.000 0.014 0.000 0.927 530 D CB 0.348 41.160 40.800 0.020 0.000 1.216 530 D HN 0.279 nan 8.370 nan 0.000 0.517 531 E N -0.564 119.643 120.200 0.012 0.000 2.209 531 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 531 E C 0.648 177.253 176.600 0.008 0.000 0.993 531 E CA 0.721 57.126 56.400 0.009 0.000 0.819 531 E CB -0.174 29.532 29.700 0.010 0.000 0.745 531 E HN 0.388 nan 8.360 nan 0.000 0.477 532 N N 1.248 119.954 118.700 0.009 0.000 2.314 532 N HA -0.048 4.691 4.740 -0.001 0.000 0.200 532 N C -0.213 175.300 175.510 0.007 0.000 1.135 532 N CA 0.404 53.459 53.050 0.008 0.000 0.835 532 N CB 0.269 38.762 38.487 0.009 0.000 0.989 532 N HN 0.056 nan 8.380 nan 0.000 0.478 533 D N 0.701 121.104 120.400 0.006 0.000 2.835 533 D HA -0.176 4.464 4.640 -0.001 0.000 0.230 533 D C -0.807 175.495 176.300 0.004 0.000 1.130 533 D CA 0.903 54.905 54.000 0.004 0.000 0.738 533 D CB -1.153 39.648 40.800 0.003 0.000 1.090 533 D HN 0.377 nan 8.370 nan 0.000 0.433 534 Q N -0.689 119.115 119.800 0.007 0.000 2.345 534 Q HA 0.689 5.028 4.340 -0.001 0.000 0.268 534 Q C 0.138 176.142 176.000 0.006 0.000 1.054 534 Q CA -0.942 54.865 55.803 0.007 0.000 0.835 534 Q CB 2.482 31.226 28.738 0.011 0.000 1.339 534 Q HN 0.170 nan 8.270 nan 0.000 0.447 535 V N -1.121 118.794 119.914 0.001 0.000 3.177 535 V HA 0.715 4.834 4.120 -0.001 0.000 0.319 535 V C -0.217 175.871 176.094 -0.010 0.000 1.125 535 V CA -1.120 61.176 62.300 -0.007 0.000 1.029 535 V CB 1.287 33.102 31.823 -0.014 0.000 1.119 535 V HN 0.823 nan 8.190 nan 0.000 0.452 536 I N -0.175 120.375 120.570 -0.032 0.000 2.498 536 I HA 0.821 4.990 4.170 -0.001 0.000 0.301 536 I C -0.647 175.426 176.117 -0.073 0.000 0.984 536 I CA -0.843 60.426 61.300 -0.051 0.000 1.204 536 I CB 1.900 39.830 38.000 -0.116 0.000 1.362 536 I HN 0.426 nan 8.210 nan 0.000 0.471 537 V N 5.180 125.068 119.914 -0.045 0.000 2.427 537 V HA 0.386 4.505 4.120 -0.001 0.000 0.286 537 V C 0.159 176.225 176.094 -0.046 0.000 1.034 537 V CA -0.694 61.580 62.300 -0.042 0.000 0.893 537 V CB 1.170 32.987 31.823 -0.009 0.000 0.982 537 V HN 0.707 nan 8.190 nan 0.000 0.452 538 K N 4.774 125.130 120.400 -0.072 0.000 2.172 538 K HA 0.698 5.018 4.320 -0.001 0.000 0.276 538 K C -0.949 175.694 176.600 0.072 0.000 1.013 538 K CA -0.237 56.053 56.287 0.005 0.000 0.913 538 K CB 1.349 33.811 32.500 -0.063 0.000 1.055 538 K HN 0.551 nan 8.250 nan 0.000 0.461 539 I N 4.394 125.049 120.570 0.142 0.000 2.478 539 I HA 0.301 4.470 4.170 -0.001 0.000 0.287 539 I C -1.118 175.072 176.117 0.121 0.000 1.042 539 I CA -0.920 60.439 61.300 0.098 0.000 1.067 539 I CB 1.432 39.479 38.000 0.079 0.000 1.233 539 I HN 0.357 nan 8.210 nan 0.000 0.431 540 I N 5.429 126.051 120.570 0.086 0.000 2.418 540 I HA 0.845 5.015 4.170 -0.001 0.000 0.287 540 I C 0.417 176.573 176.117 0.066 0.000 1.008 540 I CA -0.063 61.295 61.300 0.097 0.000 1.104 540 I CB 1.779 39.833 38.000 0.089 0.000 1.264 540 I HN 0.681 nan 8.210 nan 0.000 0.438 541 G N 3.088 111.943 108.800 0.091 0.000 2.550 541 G HA2 0.495 4.454 3.960 -0.001 0.000 0.293 541 G HA3 0.495 4.454 3.960 -0.001 0.000 0.293 541 G C -1.329 173.647 174.900 0.126 0.000 1.402 541 G CA -0.829 44.275 45.100 0.007 0.000 0.784 541 G HN 0.716 nan 8.290 nan 0.000 0.482 542 H N -1.496 117.671 119.070 0.161 0.000 2.639 542 H HA 0.523 5.078 4.556 -0.001 0.000 0.373 542 H C 1.317 176.621 175.328 -0.040 0.000 1.372 542 H CA -0.280 55.864 56.048 0.161 0.000 1.448 542 H CB 0.464 30.296 29.762 0.116 0.000 1.544 542 H HN 0.341 nan 8.280 nan 0.000 0.615 543 F N 0.323 120.074 119.950 -0.331 0.000 2.120 543 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 543 F C 2.111 177.764 175.800 -0.246 0.000 1.095 543 F CA 1.802 59.301 58.000 -0.835 0.000 1.249 543 F CB -0.653 37.852 39.000 -0.825 0.000 0.995 543 F HN 0.646 nan 8.300 nan 0.000 0.480 544 Y N 0.502 120.747 120.300 -0.092 0.000 2.133 544 Y HA -0.061 4.489 4.550 -0.001 0.000 0.287 544 Y C 2.443 178.221 175.900 -0.202 0.000 1.134 544 Y CA 1.780 59.813 58.100 -0.112 0.000 1.133 544 Y CB -1.032 37.547 38.460 0.197 0.000 0.987 544 Y HN 0.045 nan 8.280 nan 0.000 0.502 545 A N -0.365 122.306 122.820 -0.248 0.000 1.892 545 A HA -0.298 4.021 4.320 -0.001 0.000 0.218 545 A C 2.499 179.878 177.584 -0.343 0.000 1.188 545 A CA 2.440 54.246 52.037 -0.384 0.000 0.631 545 A CB -1.591 17.073 19.000 -0.559 0.000 0.822 545 A HN 0.580 nan 8.150 nan 0.000 0.447 546 S N -1.415 114.098 115.700 -0.312 0.000 2.355 546 S HA -0.200 4.269 4.470 -0.001 0.000 0.222 546 S C 2.181 176.629 174.600 -0.255 0.000 1.031 546 S CA 1.594 59.674 58.200 -0.200 0.000 0.993 546 S CB -0.400 62.756 63.200 -0.074 0.000 0.859 546 S HN 0.563 nan 8.310 nan 0.000 0.453 547 Q N 0.231 119.779 119.800 -0.420 0.000 2.050 547 Q HA -0.064 4.276 4.340 -0.001 0.000 0.202 547 Q C 2.167 177.994 176.000 -0.288 0.000 0.980 547 Q CA 1.360 56.950 55.803 -0.355 0.000 0.840 547 Q CB -0.674 27.780 28.738 -0.473 0.000 0.898 547 Q HN 0.498 nan 8.270 nan 0.000 0.424 548 M N 0.343 119.694 119.600 -0.415 0.000 2.080 548 M HA -0.132 4.348 4.480 -0.001 0.000 0.260 548 M C 2.028 178.200 176.300 -0.214 0.000 1.068 548 M CA 1.831 56.913 55.300 -0.363 0.000 1.109 548 M CB -0.857 31.428 32.600 -0.524 0.000 1.342 548 M HN 0.214 nan 8.290 nan 0.000 0.405 549 A N -0.941 121.765 122.820 -0.191 0.000 1.858 549 A HA -0.236 4.083 4.320 -0.001 0.000 0.216 549 A C 2.060 179.596 177.584 -0.080 0.000 1.190 549 A CA 1.821 53.790 52.037 -0.112 0.000 0.617 549 A CB -0.839 18.105 19.000 -0.093 0.000 0.827 549 A HN 0.629 nan 8.150 nan 0.000 0.443 550 Q N -1.112 118.641 119.800 -0.079 0.000 2.077 550 Q HA -0.292 4.048 4.340 -0.001 0.000 0.206 550 Q C 2.372 178.342 176.000 -0.050 0.000 0.989 550 Q CA 1.950 57.726 55.803 -0.046 0.000 0.853 550 Q CB -0.272 28.445 28.738 -0.034 0.000 0.907 550 Q HN 0.555 nan 8.270 nan 0.000 0.418 551 R N 1.340 121.796 120.500 -0.074 0.000 2.097 551 R HA -0.166 4.174 4.340 -0.001 0.000 0.236 551 R C 1.897 178.163 176.300 -0.057 0.000 1.135 551 R CA 1.775 57.833 56.100 -0.070 0.000 0.934 551 R CB -0.267 29.974 30.300 -0.099 0.000 0.846 551 R HN 0.033 nan 8.270 nan 0.000 0.431 552 K N 0.228 120.591 120.400 -0.063 0.000 2.097 552 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 552 K C 2.247 178.826 176.600 -0.034 0.000 1.049 552 K CA 1.591 57.849 56.287 -0.047 0.000 0.933 552 K CB -0.402 32.069 32.500 -0.048 0.000 0.717 552 K HN 0.338 nan 8.250 nan 0.000 0.442 553 I N 1.077 121.628 120.570 -0.032 0.000 2.179 553 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 553 I C 2.283 178.389 176.117 -0.018 0.000 1.088 553 I CA 1.028 62.315 61.300 -0.021 0.000 1.357 553 I CB -0.128 37.862 38.000 -0.016 0.000 1.051 553 I HN 0.046 nan 8.210 nan 0.000 0.409 554 R N 0.802 121.290 120.500 -0.021 0.000 2.117 554 R HA -0.174 4.165 4.340 -0.001 0.000 0.243 554 R C 1.711 178.000 176.300 -0.019 0.000 1.143 554 R CA 1.399 57.489 56.100 -0.018 0.000 0.968 554 R CB -1.135 29.152 30.300 -0.021 0.000 0.863 554 R HN 0.421 nan 8.270 nan 0.000 0.444 555 D N 0.449 120.835 120.400 -0.024 0.000 2.084 555 D HA -0.035 4.605 4.640 -0.001 0.000 0.199 555 D C 2.142 178.431 176.300 -0.018 0.000 0.981 555 D CA 0.831 54.817 54.000 -0.023 0.000 0.841 555 D CB -0.398 40.386 40.800 -0.027 0.000 0.997 555 D HN 0.087 nan 8.370 nan 0.000 0.454 556 I N 1.053 121.612 120.570 -0.018 0.000 2.147 556 I HA -0.324 3.845 4.170 -0.001 0.000 0.245 556 I C 2.465 178.575 176.117 -0.012 0.000 1.059 556 I CA 1.032 62.323 61.300 -0.014 0.000 1.320 556 I CB -0.329 37.663 38.000 -0.014 0.000 1.021 556 I HN 0.062 nan 8.210 nan 0.000 0.415 557 L N 0.269 121.485 121.223 -0.011 0.000 2.017 557 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 557 L C 2.937 179.802 176.870 -0.009 0.000 1.073 557 L CA 1.445 56.280 54.840 -0.009 0.000 0.745 557 L CB -0.894 41.160 42.059 -0.007 0.000 0.894 557 L HN 0.280 nan 8.230 nan 0.000 0.432 558 A N -0.010 122.804 122.820 -0.010 0.000 1.948 558 A HA -0.286 4.033 4.320 -0.001 0.000 0.220 558 A C 2.199 179.777 177.584 -0.009 0.000 1.177 558 A CA 1.914 53.945 52.037 -0.010 0.000 0.636 558 A CB -0.513 18.480 19.000 -0.013 0.000 0.815 558 A HN 0.547 nan 8.150 nan 0.000 0.449 559 Q N -0.618 119.176 119.800 -0.010 0.000 2.079 559 Q HA -0.083 4.256 4.340 -0.001 0.000 0.200 559 Q C 2.044 178.039 176.000 -0.008 0.000 0.974 559 Q CA 1.505 57.302 55.803 -0.009 0.000 0.840 559 Q CB -0.440 28.292 28.738 -0.010 0.000 0.898 559 Q HN 0.466 nan 8.270 nan 0.000 0.430 560 V N 1.553 121.462 119.914 -0.007 0.000 2.469 560 V HA -0.276 3.843 4.120 -0.001 0.000 0.251 560 V C 1.896 177.987 176.094 -0.006 0.000 1.064 560 V CA 1.771 64.067 62.300 -0.006 0.000 1.066 560 V CB -0.473 31.346 31.823 -0.006 0.000 0.667 560 V HN 0.289 nan 8.190 nan 0.000 0.461 561 K N -0.433 119.964 120.400 -0.006 0.000 2.519 561 K HA -0.113 4.207 4.320 -0.001 0.000 0.196 561 K C 1.118 177.715 176.600 -0.005 0.000 1.041 561 K CA 0.548 56.832 56.287 -0.005 0.000 0.954 561 K CB -0.082 32.415 32.500 -0.006 0.000 0.774 561 K HN 0.635 nan 8.250 nan 0.000 0.480 562 Q N 0.000 119.797 119.800 -0.006 0.000 2.315 562 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 562 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 562 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 562 Q HN 0.000 nan 8.270 nan 0.000 0.481