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 1z0g_1_E DATA FIRST_RESID 417 DATA SEQUENCE KLFITEGYEV GRVNGLAVIG ESAGIVLPII AEVTPSMXXX EGRVIATGRL DATA SEQUENCE QEIAREAVMN VSAIIKKYTG RDISNMDVHI QFVGTYEGVE GDSASISIAT DATA SEQUENCE AVISAIEGIP VDQSVAMTGS LSVKGEVLPV GGVTQKIEAA IQAGLKKVII DATA SEQUENCE PKDNIDDVLL DAEHEGKIEV IPVSRINEVL EHVLEDGKKK NRLMSKFK 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 417 K HA 0.000 nan 4.320 nan 0.000 0.191 417 K C 0.000 176.516 176.600 -0.140 0.000 0.988 417 K CA 0.000 56.192 56.287 -0.159 0.000 0.838 417 K CB 0.000 32.346 32.500 -0.256 0.000 1.064 418 L N 0.712 121.828 121.223 -0.179 0.000 1.893 418 L HA 0.284 4.624 4.340 0.000 0.000 0.218 418 L C 0.713 177.584 176.870 0.002 0.000 1.124 418 L CA 0.334 55.146 54.840 -0.046 0.000 0.850 418 L CB -0.131 41.967 42.059 0.066 0.000 0.904 418 L HN 0.743 nan 8.230 nan 0.000 0.462 419 F N 0.709 120.685 119.950 0.043 0.000 2.703 419 F HA 0.055 4.582 4.527 0.000 0.000 0.324 419 F C 0.666 176.481 175.800 0.025 0.000 1.174 419 F CA -0.792 57.233 58.000 0.042 0.000 1.367 419 F CB -0.706 38.334 39.000 0.066 0.000 1.065 419 F HN 0.032 nan 8.300 nan 0.000 0.633 420 I N -0.345 120.347 120.570 0.203 0.000 3.418 420 I HA 0.280 4.450 4.170 0.000 0.000 0.279 420 I C 0.712 176.920 176.117 0.152 0.000 1.143 420 I CA -0.133 61.231 61.300 0.107 0.000 0.983 420 I CB 0.434 38.485 38.000 0.086 0.000 1.558 420 I HN 0.953 nan 8.210 nan 0.000 0.766 421 T N -2.358 112.240 114.554 0.073 0.000 3.470 421 T HA 0.008 4.358 4.350 0.000 0.000 0.279 421 T C -0.011 174.689 174.700 0.000 0.000 0.871 421 T CA -0.408 61.725 62.100 0.054 0.000 0.841 421 T CB 0.189 69.055 68.868 -0.003 0.000 1.175 421 T HN 0.602 nan 8.240 nan 0.000 0.765 422 E N 1.146 121.336 120.200 -0.017 0.000 2.212 422 E HA 0.558 4.908 4.350 0.000 0.000 0.268 422 E C 0.386 176.955 176.600 -0.052 0.000 0.902 422 E CA 0.606 56.986 56.400 -0.033 0.000 0.779 422 E CB 2.048 31.741 29.700 -0.012 0.000 1.172 422 E HN 0.543 nan 8.360 nan 0.000 0.409 423 G N 2.000 110.748 108.800 -0.086 0.000 2.568 423 G HA2 -0.263 3.697 3.960 0.000 0.000 0.222 423 G HA3 -0.263 3.697 3.960 0.000 0.000 0.222 423 G C -1.400 173.351 174.900 -0.249 0.000 1.321 423 G CA -0.347 44.734 45.100 -0.032 0.000 0.893 423 G HN 0.458 nan 8.290 nan 0.000 0.569 424 Y N 0.311 120.627 120.300 0.026 0.000 2.442 424 Y HA 0.693 5.243 4.550 0.000 0.000 0.344 424 Y C 0.085 175.999 175.900 0.025 0.000 0.976 424 Y CA -0.582 57.533 58.100 0.026 0.000 1.040 424 Y CB 2.729 41.202 38.460 0.022 0.000 1.228 424 Y HN 0.698 nan 8.280 nan 0.000 0.451 425 E N 1.138 121.433 120.200 0.157 0.000 2.291 425 E HA 0.421 4.771 4.350 0.000 0.000 0.276 425 E C -1.511 175.141 176.600 0.086 0.000 0.896 425 E CA -0.655 55.803 56.400 0.096 0.000 0.774 425 E CB 2.124 31.861 29.700 0.061 0.000 1.227 425 E HN 0.368 nan 8.360 nan 0.000 0.413 426 V N 3.245 123.201 119.914 0.070 0.000 2.584 426 V HA 0.231 4.351 4.120 0.000 0.000 0.303 426 V C 1.549 177.669 176.094 0.043 0.000 1.035 426 V CA 1.838 64.171 62.300 0.054 0.000 1.172 426 V CB 0.356 32.203 31.823 0.040 0.000 0.896 426 V HN 1.030 nan 8.190 nan 0.000 0.486 427 G N 3.996 112.820 108.800 0.039 0.000 2.157 427 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 427 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 427 G C 0.176 175.084 174.900 0.013 0.000 0.979 427 G CA 0.418 45.532 45.100 0.023 0.000 0.650 427 G HN 0.867 nan 8.290 nan 0.000 0.529 428 R N -0.647 119.865 120.500 0.021 0.000 2.621 428 R HA 0.695 5.035 4.340 0.000 0.000 0.284 428 R C -1.346 174.962 176.300 0.014 0.000 0.998 428 R CA -0.578 55.530 56.100 0.013 0.000 0.895 428 R CB 2.183 32.499 30.300 0.027 0.000 1.195 428 R HN 0.267 nan 8.270 nan 0.000 0.450 429 V N 3.635 123.551 119.914 0.003 0.000 2.733 429 V HA 0.288 4.408 4.120 0.000 0.000 0.306 429 V C -0.871 175.218 176.094 -0.009 0.000 1.084 429 V CA -1.162 61.138 62.300 0.000 0.000 0.905 429 V CB 2.169 33.991 31.823 -0.001 0.000 1.010 429 V HN 0.778 nan 8.190 nan 0.000 0.424 430 N N 3.771 122.464 118.700 -0.013 0.000 2.466 430 N HA 0.180 4.920 4.740 0.000 0.000 0.263 430 N C 0.563 176.043 175.510 -0.050 0.000 1.178 430 N CA 0.250 53.274 53.050 -0.043 0.000 0.983 430 N CB 1.452 39.923 38.487 -0.028 0.000 1.331 430 N HN 0.938 nan 8.380 nan 0.000 0.500 431 G N 0.876 109.650 108.800 -0.043 0.000 2.716 431 G HA2 0.351 4.311 3.960 0.000 0.000 0.251 431 G HA3 0.351 4.311 3.960 0.000 0.000 0.251 431 G C -0.089 174.760 174.900 -0.084 0.000 1.224 431 G CA -0.331 44.746 45.100 -0.038 0.000 0.891 431 G HN 0.462 nan 8.290 nan 0.000 0.561 432 L N 0.073 121.251 121.223 -0.074 0.000 2.386 432 L HA 0.724 5.064 4.340 0.000 0.000 0.271 432 L C 0.401 177.213 176.870 -0.098 0.000 0.993 432 L CA -0.686 54.094 54.840 -0.099 0.000 0.819 432 L CB 2.010 44.026 42.059 -0.072 0.000 1.294 432 L HN 0.777 nan 8.230 nan 0.000 0.414 433 A N 2.315 125.054 122.820 -0.136 0.000 2.701 433 A HA 0.972 5.292 4.320 0.000 0.000 0.290 433 A C -1.316 176.191 177.584 -0.127 0.000 1.267 433 A CA -0.532 51.430 52.037 -0.125 0.000 0.709 433 A CB 1.902 20.817 19.000 -0.142 0.000 1.352 433 A HN 0.445 nan 8.150 nan 0.000 0.519 434 V N -1.995 117.849 119.914 -0.116 0.000 2.932 434 V HA 0.506 4.626 4.120 0.000 0.000 0.307 434 V C -0.246 175.794 176.094 -0.091 0.000 1.147 434 V CA -0.352 61.890 62.300 -0.097 0.000 0.951 434 V CB 1.499 33.281 31.823 -0.069 0.000 1.031 434 V HN 0.796 nan 8.190 nan 0.000 0.426 435 I N 1.523 122.046 120.570 -0.078 0.000 3.875 435 I HA 0.582 4.753 4.170 0.000 0.000 0.329 435 I C 1.471 177.566 176.117 -0.036 0.000 1.295 435 I CA 0.881 62.147 61.300 -0.055 0.000 1.129 435 I CB 0.126 38.100 38.000 -0.043 0.000 1.008 435 I HN 1.057 nan 8.210 nan 0.000 0.413 436 G N 0.418 109.194 108.800 -0.040 0.000 4.083 436 G HA2 -0.127 3.833 3.960 0.000 0.000 0.179 436 G HA3 -0.127 3.833 3.960 0.000 0.000 0.179 436 G C 0.623 175.503 174.900 -0.033 0.000 2.061 436 G CA -0.432 44.648 45.100 -0.034 0.000 1.122 436 G HN 0.137 nan 8.290 nan 0.000 0.350 437 E N 0.556 120.739 120.200 -0.028 0.000 3.262 437 E HA 0.344 4.694 4.350 0.000 0.000 0.485 437 E C 0.232 176.814 176.600 -0.030 0.000 0.288 437 E CA 0.480 56.865 56.400 -0.026 0.000 2.824 437 E CB -0.116 29.572 29.700 -0.020 0.000 2.232 437 E HN 0.208 nan 8.360 nan 0.000 0.424 438 S N -0.644 115.040 115.700 -0.028 0.000 2.474 438 S HA 0.498 4.968 4.470 0.000 0.000 0.320 438 S C -0.849 173.733 174.600 -0.029 0.000 1.067 438 S CA 0.056 58.236 58.200 -0.032 0.000 1.127 438 S CB 0.039 63.219 63.200 -0.033 0.000 0.971 438 S HN 0.447 nan 8.310 nan 0.000 0.472 439 A N 3.585 126.384 122.820 -0.036 0.000 2.051 439 A HA 0.442 4.762 4.320 0.000 0.000 0.234 439 A C 0.270 177.820 177.584 -0.058 0.000 2.211 439 A CA -0.296 51.719 52.037 -0.036 0.000 1.967 439 A CB -0.806 18.175 19.000 -0.031 0.000 0.646 439 A HN 0.965 nan 8.150 nan 0.000 0.933 440 G N 0.556 109.321 108.800 -0.059 0.000 2.527 440 G HA2 0.614 4.574 3.960 0.000 0.000 0.248 440 G HA3 0.614 4.574 3.960 0.000 0.000 0.248 440 G C 0.062 174.893 174.900 -0.115 0.000 1.231 440 G CA 0.291 45.342 45.100 -0.080 0.000 0.838 440 G HN 1.648 nan 8.290 nan 0.000 0.570 441 I N -1.277 119.185 120.570 -0.180 0.000 2.722 441 I HA 0.542 4.712 4.170 0.000 0.000 0.295 441 I C -0.466 175.466 176.117 -0.308 0.000 1.161 441 I CA -1.346 59.780 61.300 -0.290 0.000 1.032 441 I CB 2.274 39.948 38.000 -0.543 0.000 1.244 441 I HN 0.276 nan 8.210 nan 0.000 0.421 442 V N 5.490 125.201 119.914 -0.339 0.000 2.585 442 V HA 0.149 4.269 4.120 0.000 0.000 0.296 442 V C -0.085 175.695 176.094 -0.524 0.000 1.035 442 V CA -0.060 61.978 62.300 -0.436 0.000 1.084 442 V CB 0.931 32.355 31.823 -0.664 0.000 0.953 442 V HN 0.560 nan 8.190 nan 0.000 0.483 443 L N 9.259 130.291 121.223 -0.318 0.000 2.462 443 L HA 0.587 4.928 4.340 0.000 0.000 0.255 443 L C -2.510 174.337 176.870 -0.039 0.000 1.076 443 L CA -2.441 52.308 54.840 -0.151 0.000 0.920 443 L CB 1.387 43.399 42.059 -0.078 0.000 1.214 443 L HN 0.386 nan 8.230 nan 0.000 0.472 444 P HA 0.243 nan 4.420 nan 0.000 0.271 444 P C -0.800 176.530 177.300 0.050 0.000 1.216 444 P CA -0.063 63.031 63.100 -0.009 0.000 0.776 444 P CB 0.786 32.491 31.700 0.008 0.000 0.881 445 I N 3.940 124.506 120.570 -0.008 0.000 2.404 445 I HA 0.425 4.595 4.170 0.000 0.000 0.293 445 I C 0.536 176.595 176.117 -0.095 0.000 0.992 445 I CA -1.135 60.087 61.300 -0.130 0.000 1.149 445 I CB 0.790 38.696 38.000 -0.156 0.000 1.315 445 I HN 0.269 nan 8.210 nan 0.000 0.446 446 I N 4.336 124.837 120.570 -0.115 0.000 2.474 446 I HA 0.733 4.903 4.170 0.000 0.000 0.294 446 I C -0.057 176.014 176.117 -0.076 0.000 1.005 446 I CA -0.676 60.590 61.300 -0.056 0.000 1.113 446 I CB 2.178 40.165 38.000 -0.020 0.000 1.289 446 I HN 0.692 nan 8.210 nan 0.000 0.436 447 A N 4.559 127.355 122.820 -0.039 0.000 2.413 447 A HA 0.857 5.177 4.320 0.000 0.000 0.307 447 A C -1.096 176.495 177.584 0.013 0.000 1.087 447 A CA -0.450 51.574 52.037 -0.023 0.000 0.750 447 A CB 2.043 21.027 19.000 -0.027 0.000 1.296 447 A HN 0.682 nan 8.150 nan 0.000 0.423 448 E N -0.156 120.071 120.200 0.045 0.000 2.321 448 E HA 0.521 4.872 4.350 0.000 0.000 0.278 448 E C -1.545 175.105 176.600 0.084 0.000 0.902 448 E CA -0.508 55.927 56.400 0.058 0.000 0.758 448 E CB 2.044 31.781 29.700 0.062 0.000 1.213 448 E HN 1.335 nan 8.360 nan 0.000 0.426 449 V N 1.686 121.637 119.914 0.061 0.000 2.531 449 V HA 0.887 5.007 4.120 0.000 0.000 0.301 449 V C -0.557 175.570 176.094 0.055 0.000 1.034 449 V CA -0.141 62.195 62.300 0.060 0.000 0.865 449 V CB 1.300 33.145 31.823 0.037 0.000 0.995 449 V HN 0.743 nan 8.190 nan 0.000 0.424 450 T N 3.726 118.319 114.554 0.066 0.000 2.940 450 T HA 0.720 5.070 4.350 0.000 0.000 0.288 450 T C -2.851 171.872 174.700 0.038 0.000 1.033 450 T CA -2.018 60.110 62.100 0.047 0.000 1.033 450 T CB 1.887 70.786 68.868 0.051 0.000 1.079 450 T HN 0.731 nan 8.240 nan 0.000 0.496 451 P HA 0.225 nan 4.420 nan 0.000 0.275 451 P C -0.194 177.120 177.300 0.023 0.000 1.228 451 P CA -0.391 62.722 63.100 0.022 0.000 0.786 451 P CB 0.740 32.450 31.700 0.017 0.000 0.927 452 S N 2.427 118.138 115.700 0.020 0.000 2.632 452 S HA 0.438 4.908 4.470 0.000 0.000 0.267 452 S C 0.595 175.204 174.600 0.015 0.000 1.276 452 S CA -0.701 57.510 58.200 0.019 0.000 0.998 452 S CB 0.341 63.550 63.200 0.015 0.000 0.953 452 S HN 0.529 nan 8.310 nan 0.000 0.547 458 G N -0.022 108.779 108.800 0.001 0.000 2.535 458 G HA2 0.727 4.687 3.960 0.000 0.000 0.303 458 G HA3 0.727 4.687 3.960 0.000 0.000 0.303 458 G C -0.338 174.554 174.900 -0.012 0.000 1.237 458 G CA -0.219 44.880 45.100 -0.003 0.000 0.986 458 G HN 0.406 nan 8.290 nan 0.000 0.494 459 R N -2.563 117.921 120.500 -0.026 0.000 2.810 459 R HA 0.664 5.004 4.340 0.000 0.000 0.266 459 R C -2.011 174.245 176.300 -0.073 0.000 1.061 459 R CA -0.859 55.217 56.100 -0.040 0.000 0.943 459 R CB 1.431 31.709 30.300 -0.037 0.000 1.237 459 R HN 0.319 nan 8.270 nan 0.000 0.459 460 V N 2.105 121.971 119.914 -0.080 0.000 2.378 460 V HA 0.402 4.522 4.120 0.000 0.000 0.288 460 V C -0.186 175.826 176.094 -0.136 0.000 1.016 460 V CA -0.665 61.573 62.300 -0.103 0.000 0.840 460 V CB 1.321 33.114 31.823 -0.051 0.000 0.994 460 V HN 0.512 nan 8.190 nan 0.000 0.431 461 I N 4.550 124.961 120.570 -0.265 0.000 2.306 461 I HA 0.776 4.946 4.170 0.000 0.000 0.288 461 I C 0.346 176.378 176.117 -0.141 0.000 1.036 461 I CA -0.181 60.961 61.300 -0.264 0.000 1.221 461 I CB 1.080 38.797 38.000 -0.472 0.000 1.385 461 I HN 0.641 nan 8.210 nan 0.000 0.472 462 A N 4.383 127.186 122.820 -0.027 0.000 2.454 462 A HA 0.895 5.215 4.320 0.000 0.000 0.302 462 A C -0.192 177.443 177.584 0.084 0.000 1.079 462 A CA -0.538 51.533 52.037 0.056 0.000 0.731 462 A CB 1.993 21.052 19.000 0.098 0.000 1.299 462 A HN 0.656 nan 8.150 nan 0.000 0.413 463 T N -1.456 113.176 114.554 0.130 0.000 2.930 463 T HA 0.873 5.223 4.350 0.000 0.000 0.290 463 T C 0.419 175.184 174.700 0.109 0.000 1.052 463 T CA 0.289 62.451 62.100 0.103 0.000 1.017 463 T CB 1.297 70.215 68.868 0.084 0.000 1.137 463 T HN 2.760 nan 8.240 nan 0.000 0.511 464 G N 1.514 110.347 108.800 0.056 0.000 2.685 464 G HA2 -0.108 3.852 3.960 0.000 0.000 0.387 464 G HA3 -0.108 3.852 3.960 0.000 0.000 0.387 464 G C 0.034 174.925 174.900 -0.016 0.000 1.324 464 G CA -0.121 44.989 45.100 0.017 0.000 0.878 464 G HN 0.841 nan 8.290 nan 0.000 0.527 465 R N -0.478 119.988 120.500 -0.056 0.000 2.280 465 R HA 0.226 4.566 4.340 0.000 0.000 0.207 465 R C 1.954 178.195 176.300 -0.098 0.000 1.043 465 R CA 1.243 57.304 56.100 -0.065 0.000 1.006 465 R CB -0.279 29.983 30.300 -0.065 0.000 0.885 465 R HN 0.458 nan 8.270 nan 0.000 0.467 466 L N 0.855 121.976 121.223 -0.170 0.000 2.818 466 L HA 0.179 4.519 4.340 0.000 0.000 0.243 466 L C 1.493 178.361 176.870 -0.004 0.000 1.185 466 L CA -0.204 54.515 54.840 -0.202 0.000 0.988 466 L CB -0.081 41.645 42.059 -0.556 0.000 1.292 466 L HN 0.177 nan 8.230 nan 0.000 0.519 467 Q N 1.196 121.026 119.800 0.050 0.000 2.167 467 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 467 Q C 1.538 177.591 176.000 0.088 0.000 0.970 467 Q CA 1.699 57.579 55.803 0.128 0.000 0.855 467 Q CB -0.294 28.496 28.738 0.087 0.000 0.911 467 Q HN 0.744 nan 8.270 nan 0.000 0.438 468 E N 1.222 121.450 120.200 0.047 0.000 2.106 468 E HA -0.151 4.199 4.350 0.000 0.000 0.192 468 E C 2.002 178.628 176.600 0.044 0.000 0.984 468 E CA 1.080 57.500 56.400 0.034 0.000 0.806 468 E CB -0.411 29.298 29.700 0.016 0.000 0.750 468 E HN 0.414 nan 8.360 nan 0.000 0.458 469 I N 1.577 122.180 120.570 0.056 0.000 2.394 469 I HA -0.211 3.959 4.170 0.000 0.000 0.251 469 I C 2.641 178.822 176.117 0.107 0.000 1.136 469 I CA 0.898 62.240 61.300 0.070 0.000 1.425 469 I CB -0.245 37.791 38.000 0.059 0.000 1.079 469 I HN 0.237 nan 8.210 nan 0.000 0.425 470 A N 0.888 123.811 122.820 0.171 0.000 1.902 470 A HA -0.216 4.104 4.320 0.000 0.000 0.217 470 A C 2.388 180.008 177.584 0.060 0.000 1.181 470 A CA 1.502 53.620 52.037 0.135 0.000 0.623 470 A CB -0.527 18.567 19.000 0.156 0.000 0.818 470 A HN 0.303 nan 8.150 nan 0.000 0.443 471 R N -0.800 119.732 120.500 0.052 0.000 2.073 471 R HA -0.148 4.192 4.340 0.000 0.000 0.234 471 R C 2.353 178.666 176.300 0.022 0.000 1.134 471 R CA 1.535 57.650 56.100 0.025 0.000 0.952 471 R CB -0.335 29.977 30.300 0.020 0.000 0.850 471 R HN 0.794 nan 8.270 nan 0.000 0.433 472 E N 0.633 120.849 120.200 0.028 0.000 2.051 472 E HA -0.196 4.154 4.350 0.000 0.000 0.192 472 E C 1.935 178.549 176.600 0.023 0.000 0.991 472 E CA 1.232 57.646 56.400 0.022 0.000 0.799 472 E CB -0.041 29.673 29.700 0.022 0.000 0.748 472 E HN 0.361 nan 8.360 nan 0.000 0.449 473 A N 0.436 123.275 122.820 0.032 0.000 1.933 473 A HA -0.138 4.182 4.320 0.000 0.000 0.218 473 A C 2.368 179.962 177.584 0.018 0.000 1.175 473 A CA 1.507 53.559 52.037 0.026 0.000 0.628 473 A CB -0.550 18.470 19.000 0.033 0.000 0.814 473 A HN 0.234 nan 8.150 nan 0.000 0.444 474 V N -0.415 119.508 119.914 0.015 0.000 2.358 474 V HA -0.276 3.844 4.120 0.000 0.000 0.246 474 V C 2.585 178.687 176.094 0.012 0.000 1.047 474 V CA 2.219 64.525 62.300 0.010 0.000 1.035 474 V CB -0.759 31.064 31.823 -0.001 0.000 0.658 474 V HN 0.737 nan 8.190 nan 0.000 0.452 475 M N 0.963 120.570 119.600 0.011 0.000 2.159 475 M HA -0.164 4.317 4.480 0.000 0.000 0.263 475 M C 1.857 178.165 176.300 0.013 0.000 1.063 475 M CA 1.934 57.241 55.300 0.011 0.000 1.110 475 M CB -0.377 32.228 32.600 0.009 0.000 1.374 475 M HN 0.309 nan 8.290 nan 0.000 0.411 476 N N -0.159 118.549 118.700 0.014 0.000 2.216 476 N HA -0.109 4.631 4.740 0.000 0.000 0.183 476 N C 1.689 177.212 175.510 0.021 0.000 1.017 476 N CA 1.360 54.418 53.050 0.014 0.000 0.861 476 N CB -0.644 37.850 38.487 0.011 0.000 0.986 476 N HN 0.271 nan 8.380 nan 0.000 0.428 477 V N 0.780 120.708 119.914 0.023 0.000 2.626 477 V HA -0.144 3.976 4.120 0.000 0.000 0.252 477 V C 1.753 177.879 176.094 0.052 0.000 1.067 477 V CA 1.406 63.728 62.300 0.035 0.000 1.081 477 V CB -0.429 31.411 31.823 0.029 0.000 0.686 477 V HN 0.279 nan 8.190 nan 0.000 0.468 478 S N 0.319 116.042 115.700 0.039 0.000 2.402 478 S HA -0.113 4.357 4.470 0.000 0.000 0.229 478 S C 2.106 176.731 174.600 0.041 0.000 1.021 478 S CA 1.262 59.486 58.200 0.040 0.000 0.974 478 S CB -0.355 62.860 63.200 0.025 0.000 0.800 478 S HN 0.707 nan 8.310 nan 0.000 0.484 479 A N 1.714 124.553 122.820 0.032 0.000 1.854 479 A HA 0.059 4.379 4.320 0.000 0.000 0.214 479 A C 2.057 179.664 177.584 0.038 0.000 1.192 479 A CA 0.981 53.029 52.037 0.019 0.000 0.611 479 A CB -0.776 18.228 19.000 0.007 0.000 0.832 479 A HN 0.401 nan 8.150 nan 0.000 0.442 480 I N 0.069 120.681 120.570 0.070 0.000 2.145 480 I HA -0.336 3.834 4.170 0.000 0.000 0.244 480 I C 2.285 178.564 176.117 0.270 0.000 1.075 480 I CA 1.754 63.151 61.300 0.162 0.000 1.332 480 I CB -0.357 37.712 38.000 0.115 0.000 1.033 480 I HN 0.317 nan 8.210 nan 0.000 0.410 481 I N 0.114 120.812 120.570 0.213 0.000 2.315 481 I HA -0.262 3.908 4.170 0.000 0.000 0.248 481 I C 2.502 178.714 176.117 0.159 0.000 1.117 481 I CA 1.274 62.718 61.300 0.240 0.000 1.404 481 I CB -0.256 37.843 38.000 0.164 0.000 1.071 481 I HN 0.188 nan 8.210 nan 0.000 0.419 482 K N 1.341 121.792 120.400 0.085 0.000 2.228 482 K HA -0.154 4.166 4.320 0.000 0.000 0.202 482 K C 2.122 178.725 176.600 0.005 0.000 1.051 482 K CA 1.081 57.392 56.287 0.040 0.000 0.960 482 K CB 0.079 32.590 32.500 0.018 0.000 0.743 482 K HN 0.095 nan 8.250 nan 0.000 0.458 483 K N -0.646 119.730 120.400 -0.040 0.000 2.005 483 K HA -0.098 4.222 4.320 0.000 0.000 0.206 483 K C 1.181 177.673 176.600 -0.181 0.000 1.044 483 K CA 0.984 57.157 56.287 -0.191 0.000 0.942 483 K CB -0.229 32.042 32.500 -0.381 0.000 0.727 483 K HN 0.009 nan 8.250 nan 0.000 0.439 484 Y N 1.734 122.122 120.300 0.146 0.000 2.522 484 Y HA -0.181 4.370 4.550 0.000 0.000 0.222 484 Y C 2.701 178.650 175.900 0.082 0.000 0.967 484 Y CA 1.692 59.911 58.100 0.199 0.000 0.974 484 Y CB -1.202 37.586 38.460 0.546 0.000 1.024 484 Y HN 0.085 nan 8.280 nan 0.000 0.500 485 T N -0.543 114.144 114.554 0.222 0.000 2.656 485 T HA -0.292 4.058 4.350 0.000 0.000 0.262 485 T C 1.795 176.526 174.700 0.051 0.000 1.070 485 T CA 2.884 65.019 62.100 0.058 0.000 1.160 485 T CB -1.299 67.596 68.868 0.046 0.000 0.855 485 T HN 0.907 nan 8.240 nan 0.000 0.456 486 G N 0.405 109.244 108.800 0.064 0.000 2.284 486 G HA2 -0.292 3.668 3.960 0.000 0.000 0.230 486 G HA3 -0.292 3.668 3.960 0.000 0.000 0.230 486 G C 0.352 175.271 174.900 0.031 0.000 1.021 486 G CA 0.335 45.455 45.100 0.033 0.000 0.619 486 G HN 0.705 nan 8.290 nan 0.000 0.510 487 R N 2.144 122.666 120.500 0.037 0.000 2.485 487 R HA 0.274 4.615 4.340 0.000 0.000 0.304 487 R C -0.585 175.737 176.300 0.036 0.000 0.934 487 R CA 0.336 56.456 56.100 0.034 0.000 1.102 487 R CB 0.011 30.333 30.300 0.036 0.000 0.906 487 R HN 0.201 nan 8.270 nan 0.000 0.407 488 D N 4.374 124.789 120.400 0.025 0.000 2.313 488 D HA 0.062 4.702 4.640 0.000 0.000 0.239 488 D C 1.117 177.431 176.300 0.022 0.000 1.142 488 D CA -0.211 53.802 54.000 0.022 0.000 0.847 488 D CB 0.710 41.518 40.800 0.014 0.000 1.082 488 D HN 0.662 nan 8.370 nan 0.000 0.480 489 I N 0.482 121.066 120.570 0.024 0.000 3.578 489 I HA -0.077 4.093 4.170 0.000 0.000 0.295 489 I C 1.252 177.377 176.117 0.013 0.000 1.280 489 I CA 0.013 61.325 61.300 0.021 0.000 1.347 489 I CB 0.102 38.118 38.000 0.027 0.000 1.051 489 I HN 0.020 nan 8.210 nan 0.000 0.460 490 S N 2.599 118.306 115.700 0.011 0.000 2.392 490 S HA -0.200 4.270 4.470 0.000 0.000 0.232 490 S C 1.454 176.058 174.600 0.007 0.000 1.041 490 S CA 1.937 60.141 58.200 0.007 0.000 1.026 490 S CB -0.810 62.394 63.200 0.006 0.000 0.845 490 S HN 0.626 nan 8.310 nan 0.000 0.465 491 N N 1.823 120.529 118.700 0.009 0.000 2.521 491 N HA 0.087 4.827 4.740 0.000 0.000 0.188 491 N C 0.363 175.880 175.510 0.012 0.000 1.146 491 N CA 0.499 53.555 53.050 0.010 0.000 0.893 491 N CB -0.218 38.275 38.487 0.010 0.000 0.975 491 N HN 0.654 nan 8.380 nan 0.000 0.451 492 M N -1.121 118.486 119.600 0.012 0.000 2.518 492 M HA 0.450 4.930 4.480 0.000 0.000 0.300 492 M C -1.707 174.599 176.300 0.010 0.000 1.175 492 M CA -0.844 54.465 55.300 0.016 0.000 0.890 492 M CB 2.182 34.793 32.600 0.020 0.000 1.710 492 M HN -0.324 nan 8.290 nan 0.000 0.453 493 D N 2.678 123.090 120.400 0.020 0.000 2.280 493 D HA 0.431 5.071 4.640 0.000 0.000 0.243 493 D C -0.601 175.705 176.300 0.010 0.000 1.129 493 D CA -0.193 53.807 54.000 0.000 0.000 0.848 493 D CB 2.339 43.154 40.800 0.025 0.000 1.107 493 D HN 0.361 nan 8.370 nan 0.000 0.471 494 V N 4.102 123.983 119.914 -0.056 0.000 2.350 494 V HA 0.103 4.223 4.120 0.000 0.000 0.276 494 V C 0.157 176.149 176.094 -0.171 0.000 1.028 494 V CA -0.595 61.675 62.300 -0.049 0.000 0.860 494 V CB 0.958 32.757 31.823 -0.039 0.000 0.990 494 V HN 0.462 nan 8.190 nan 0.000 0.453 495 H N 5.712 124.770 119.070 -0.020 0.000 2.519 495 H HA 0.472 5.028 4.556 0.000 0.000 0.316 495 H C -0.744 174.548 175.328 -0.061 0.000 1.065 495 H CA -0.445 55.586 56.048 -0.028 0.000 1.264 495 H CB 1.856 31.606 29.762 -0.020 0.000 1.413 495 H HN 0.366 nan 8.280 nan 0.000 0.465 496 I N 3.630 124.173 120.570 -0.043 0.000 2.382 496 I HA 0.170 4.340 4.170 0.000 0.000 0.285 496 I C 0.163 176.164 176.117 -0.192 0.000 1.007 496 I CA -0.365 60.837 61.300 -0.164 0.000 1.142 496 I CB 1.702 39.573 38.000 -0.215 0.000 1.289 496 I HN 0.505 nan 8.210 nan 0.000 0.453 497 Q N 5.559 125.225 119.800 -0.223 0.000 2.342 497 Q HA 0.570 4.910 4.340 0.000 0.000 0.267 497 Q C -1.869 173.965 176.000 -0.276 0.000 1.038 497 Q CA -0.547 55.171 55.803 -0.141 0.000 0.832 497 Q CB 2.186 30.914 28.738 -0.017 0.000 1.323 497 Q HN 0.377 nan 8.270 nan 0.000 0.448 498 F N 1.943 121.916 119.950 0.040 0.000 2.420 498 F HA 0.362 4.889 4.527 0.000 0.000 0.342 498 F C -0.226 175.602 175.800 0.047 0.000 1.113 498 F CA -0.692 57.336 58.000 0.047 0.000 1.059 498 F CB 1.705 40.736 39.000 0.053 0.000 1.128 498 F HN 0.240 nan 8.300 nan 0.000 0.475 499 V N 3.276 123.327 119.914 0.230 0.000 2.406 499 V HA 0.780 4.900 4.120 0.000 0.000 0.272 499 V C 0.371 176.522 176.094 0.094 0.000 1.043 499 V CA -0.322 62.060 62.300 0.137 0.000 0.915 499 V CB 0.376 32.269 31.823 0.117 0.000 0.988 499 V HN 1.049 nan 8.190 nan 0.000 0.466 500 G N 3.412 112.159 108.800 -0.089 0.000 2.587 500 G HA2 -0.087 3.873 3.960 0.000 0.000 0.686 500 G HA3 -0.087 3.873 3.960 0.000 0.000 0.686 500 G C -0.175 174.343 174.900 -0.636 0.000 1.236 500 G CA -0.310 44.495 45.100 -0.492 0.000 0.820 500 G HN 0.723 nan 8.290 nan 0.000 0.645 501 T N 1.720 115.844 114.554 -0.717 0.000 3.540 501 T HA 0.527 4.877 4.350 0.000 0.000 0.269 501 T C -0.121 174.388 174.700 -0.319 0.000 1.481 501 T CA -0.032 61.845 62.100 -0.371 0.000 1.224 501 T CB -0.900 67.854 68.868 -0.190 0.000 1.192 501 T HN 0.398 nan 8.240 nan 0.000 0.756 502 Y N 1.575 121.876 120.300 0.002 0.000 2.327 502 Y HA 0.440 4.990 4.550 0.000 0.000 0.336 502 Y C 0.927 176.809 175.900 -0.030 0.000 1.035 502 Y CA -1.050 57.040 58.100 -0.016 0.000 1.165 502 Y CB 0.888 39.329 38.460 -0.031 0.000 1.181 502 Y HN 0.293 nan 8.280 nan 0.000 0.494 503 E N 1.209 121.485 120.200 0.126 0.000 2.195 503 E HA 0.455 4.805 4.350 0.000 0.000 0.271 503 E C 0.432 177.055 176.600 0.037 0.000 0.923 503 E CA 0.180 56.612 56.400 0.054 0.000 0.790 503 E CB 1.825 31.547 29.700 0.036 0.000 1.155 503 E HN 0.897 nan 8.360 nan 0.000 0.402 504 G N 1.834 110.639 108.800 0.008 0.000 3.206 504 G HA2 -0.385 3.575 3.960 0.000 0.000 0.217 504 G HA3 -0.385 3.575 3.960 0.000 0.000 0.217 504 G C 0.398 175.284 174.900 -0.023 0.000 1.350 504 G CA -0.043 45.053 45.100 -0.006 0.000 0.836 504 G HN 1.303 nan 8.290 nan 0.000 0.548 505 V N -1.343 118.553 119.914 -0.029 0.000 5.881 505 V HA -0.097 4.023 4.120 0.000 0.000 0.192 505 V C 0.190 176.242 176.094 -0.071 0.000 0.719 505 V CA 1.201 63.467 62.300 -0.057 0.000 0.660 505 V CB -1.639 30.157 31.823 -0.045 0.000 0.675 505 V HN 0.867 nan 8.190 nan 0.000 0.401 506 E N 2.946 123.106 120.200 -0.066 0.000 2.392 506 E HA 0.593 4.943 4.350 0.000 0.000 0.264 506 E C 0.684 177.238 176.600 -0.077 0.000 1.024 506 E CA 0.901 57.263 56.400 -0.063 0.000 0.903 506 E CB 1.603 31.273 29.700 -0.051 0.000 0.963 506 E HN 1.011 nan 8.360 nan 0.000 0.432 507 G N 1.653 110.409 108.800 -0.072 0.000 2.511 507 G HA2 0.338 4.298 3.960 0.000 0.000 0.318 507 G HA3 0.338 4.298 3.960 0.000 0.000 0.318 507 G C -0.804 174.073 174.900 -0.038 0.000 1.210 507 G CA -0.674 44.385 45.100 -0.069 0.000 0.969 507 G HN 0.310 nan 8.290 nan 0.000 0.484 508 D N 1.007 121.394 120.400 -0.021 0.000 2.264 508 D HA 0.287 4.927 4.640 0.000 0.000 0.250 508 D C 0.967 177.268 176.300 0.003 0.000 1.113 508 D CA 0.067 54.061 54.000 -0.010 0.000 0.871 508 D CB 1.560 42.355 40.800 -0.009 0.000 1.167 508 D HN 0.424 nan 8.370 nan 0.000 0.447 509 S N 0.638 116.338 115.700 0.000 0.000 2.559 509 S HA 0.216 4.686 4.470 0.000 0.000 0.282 509 S C 0.977 175.585 174.600 0.013 0.000 1.336 509 S CA -0.292 57.913 58.200 0.007 0.000 1.037 509 S CB 0.758 63.959 63.200 0.002 0.000 0.853 509 S HN 0.732 nan 8.310 nan 0.000 0.523 510 A N 0.998 123.830 122.820 0.020 0.000 2.550 510 A HA -0.135 4.185 4.320 0.000 0.000 0.298 510 A C 0.835 178.432 177.584 0.021 0.000 1.485 510 A CA 0.797 52.846 52.037 0.021 0.000 0.780 510 A CB -2.329 16.678 19.000 0.012 0.000 1.045 510 A HN 1.877 nan 8.150 nan 0.000 0.423 511 S N -0.547 115.174 115.700 0.035 0.000 2.544 511 S HA 0.261 4.732 4.470 0.000 0.000 0.290 511 S C 1.522 176.137 174.600 0.025 0.000 1.276 511 S CA 0.017 58.238 58.200 0.034 0.000 1.075 511 S CB -0.190 63.048 63.200 0.063 0.000 0.849 511 S HN 1.403 nan 8.310 nan 0.000 0.494 512 I N 3.390 123.967 120.570 0.012 0.000 2.361 512 I HA -0.094 4.076 4.170 0.000 0.000 0.251 512 I C 2.000 178.122 176.117 0.008 0.000 1.133 512 I CA 1.406 62.709 61.300 0.005 0.000 1.413 512 I CB -0.831 37.168 38.000 -0.003 0.000 1.073 512 I HN 0.581 nan 8.210 nan 0.000 0.424 513 S N 2.375 118.083 115.700 0.013 0.000 2.359 513 S HA -0.137 4.334 4.470 0.000 0.000 0.224 513 S C 2.023 176.625 174.600 0.004 0.000 1.035 513 S CA 1.993 60.199 58.200 0.011 0.000 1.018 513 S CB -0.669 62.542 63.200 0.019 0.000 0.876 513 S HN 0.514 nan 8.310 nan 0.000 0.448 514 I N 2.032 122.609 120.570 0.012 0.000 2.179 514 I HA -0.212 3.958 4.170 0.000 0.000 0.242 514 I C 2.828 178.939 176.117 -0.009 0.000 1.088 514 I CA 1.239 62.530 61.300 -0.014 0.000 1.357 514 I CB -0.701 37.309 38.000 0.016 0.000 1.051 514 I HN 0.293 nan 8.210 nan 0.000 0.409 515 A N 0.342 123.165 122.820 0.005 0.000 1.933 515 A HA -0.173 4.147 4.320 0.000 0.000 0.218 515 A C 2.389 179.981 177.584 0.013 0.000 1.175 515 A CA 2.333 54.375 52.037 0.008 0.000 0.628 515 A CB -0.973 18.030 19.000 0.005 0.000 0.814 515 A HN 0.378 nan 8.150 nan 0.000 0.444 516 T N -0.136 114.425 114.554 0.012 0.000 2.857 516 T HA 0.115 4.465 4.350 0.000 0.000 0.266 516 T C 2.216 176.931 174.700 0.025 0.000 1.048 516 T CA 1.190 63.304 62.100 0.023 0.000 1.139 516 T CB -0.321 68.560 68.868 0.021 0.000 0.874 516 T HN 0.570 nan 8.240 nan 0.000 0.455 517 A N 1.129 123.954 122.820 0.008 0.000 1.858 517 A HA -0.071 4.249 4.320 0.000 0.000 0.216 517 A C 2.543 180.132 177.584 0.009 0.000 1.190 517 A CA 1.513 53.551 52.037 0.001 0.000 0.617 517 A CB -1.177 17.805 19.000 -0.030 0.000 0.827 517 A HN 0.316 nan 8.150 nan 0.000 0.443 518 V N 0.347 120.264 119.914 0.005 0.000 2.252 518 V HA -0.338 3.783 4.120 0.000 0.000 0.249 518 V C 2.470 178.585 176.094 0.035 0.000 1.056 518 V CA 2.344 64.653 62.300 0.014 0.000 1.022 518 V CB -0.788 31.042 31.823 0.011 0.000 0.641 518 V HN 0.588 nan 8.190 nan 0.000 0.445 519 I N -0.145 120.454 120.570 0.048 0.000 2.118 519 I HA -0.311 3.859 4.170 0.000 0.000 0.241 519 I C 2.755 178.910 176.117 0.063 0.000 1.070 519 I CA 2.041 63.384 61.300 0.072 0.000 1.327 519 I CB -0.652 37.408 38.000 0.099 0.000 1.034 519 I HN 0.340 nan 8.210 nan 0.000 0.405 520 S N 0.354 116.087 115.700 0.056 0.000 2.372 520 S HA -0.292 4.178 4.470 0.000 0.000 0.227 520 S C 2.166 176.791 174.600 0.042 0.000 1.044 520 S CA 1.797 60.028 58.200 0.052 0.000 1.050 520 S CB -0.331 62.899 63.200 0.050 0.000 0.901 520 S HN 0.505 nan 8.310 nan 0.000 0.447 521 A N 0.940 123.781 122.820 0.034 0.000 1.902 521 A HA 0.039 4.359 4.320 0.000 0.000 0.217 521 A C 2.156 179.759 177.584 0.031 0.000 1.181 521 A CA 1.469 53.524 52.037 0.030 0.000 0.623 521 A CB -0.719 18.296 19.000 0.025 0.000 0.818 521 A HN 0.628 nan 8.150 nan 0.000 0.443 522 I N -0.414 120.177 120.570 0.035 0.000 2.394 522 I HA -0.163 4.007 4.170 0.000 0.000 0.251 522 I C 1.579 177.713 176.117 0.028 0.000 1.136 522 I CA 1.189 62.509 61.300 0.034 0.000 1.425 522 I CB -0.073 37.952 38.000 0.041 0.000 1.079 522 I HN 0.346 nan 8.210 nan 0.000 0.425 523 E N 0.285 120.504 120.200 0.030 0.000 2.538 523 E HA 0.160 4.510 4.350 0.000 0.000 0.207 523 E C 1.104 177.714 176.600 0.017 0.000 1.002 523 E CA 0.464 56.876 56.400 0.020 0.000 0.952 523 E CB 0.736 30.449 29.700 0.021 0.000 1.031 523 E HN 0.416 nan 8.360 nan 0.000 0.476 524 G N 2.524 111.338 108.800 0.022 0.000 2.305 524 G HA2 -0.282 3.679 3.960 0.000 0.000 0.287 524 G HA3 -0.282 3.679 3.960 0.000 0.000 0.287 524 G C 0.136 175.049 174.900 0.022 0.000 1.036 524 G CA 0.430 45.543 45.100 0.020 0.000 0.887 524 G HN 0.267 nan 8.290 nan 0.000 0.505 525 I N 0.154 120.743 120.570 0.031 0.000 2.406 525 I HA 0.331 4.501 4.170 0.000 0.000 0.290 525 I C -2.134 174.022 176.117 0.065 0.000 0.999 525 I CA -2.746 58.576 61.300 0.035 0.000 1.124 525 I CB 2.264 40.282 38.000 0.030 0.000 1.289 525 I HN -0.150 nan 8.210 nan 0.000 0.441 526 P HA 0.094 nan 4.420 nan 0.000 0.270 526 P C -0.826 176.607 177.300 0.223 0.000 1.223 526 P CA -0.206 62.983 63.100 0.149 0.000 0.785 526 P CB 0.663 32.469 31.700 0.176 0.000 0.923 527 V N 2.068 122.104 119.914 0.203 0.000 2.384 527 V HA 0.147 4.268 4.120 0.000 0.000 0.287 527 V C 0.244 176.327 176.094 -0.019 0.000 1.020 527 V CA -0.652 61.732 62.300 0.140 0.000 0.850 527 V CB 1.204 33.063 31.823 0.061 0.000 0.987 527 V HN 0.489 nan 8.190 nan 0.000 0.436 528 D N 4.277 124.547 120.400 -0.216 0.000 2.536 528 D HA -0.049 4.591 4.640 0.000 0.000 0.260 528 D C 1.222 177.358 176.300 -0.273 0.000 1.270 528 D CA 0.399 54.017 54.000 -0.636 0.000 0.934 528 D CB 0.997 41.537 40.800 -0.433 0.000 1.129 528 D HN 0.470 nan 8.370 nan 0.000 0.533 529 Q N 1.716 121.359 119.800 -0.262 0.000 2.369 529 Q HA -0.093 4.247 4.340 0.000 0.000 0.206 529 Q C 1.767 177.723 176.000 -0.074 0.000 0.963 529 Q CA 0.551 56.291 55.803 -0.105 0.000 0.894 529 Q CB -0.264 28.437 28.738 -0.061 0.000 0.965 529 Q HN 0.579 nan 8.270 nan 0.000 0.475 530 S N -1.036 114.587 115.700 -0.128 0.000 2.603 530 S HA 0.106 4.576 4.470 0.000 0.000 0.229 530 S C 0.723 175.300 174.600 -0.039 0.000 0.972 530 S CA -0.295 57.863 58.200 -0.070 0.000 0.935 530 S CB 0.028 63.176 63.200 -0.087 0.000 0.769 530 S HN -0.012 nan 8.310 nan 0.000 0.536 531 V N 1.080 120.968 119.914 -0.043 0.000 2.656 531 V HA 0.840 4.960 4.120 0.000 0.000 0.307 531 V C 0.132 176.215 176.094 -0.019 0.000 1.051 531 V CA -0.651 61.632 62.300 -0.028 0.000 0.893 531 V CB 1.248 33.055 31.823 -0.026 0.000 0.999 531 V HN 0.464 nan 8.190 nan 0.000 0.426 532 A N 5.538 128.347 122.820 -0.018 0.000 2.313 532 A HA 1.087 5.407 4.320 0.000 0.000 0.323 532 A C -0.517 177.051 177.584 -0.026 0.000 1.133 532 A CA -0.728 51.295 52.037 -0.024 0.000 0.847 532 A CB 1.927 20.912 19.000 -0.026 0.000 1.308 532 A HN 1.213 nan 8.150 nan 0.000 0.475 533 M N -0.398 119.185 119.600 -0.028 0.000 2.520 533 M HA 0.757 5.237 4.480 0.000 0.000 0.280 533 M C -0.991 175.294 176.300 -0.025 0.000 1.232 533 M CA -0.268 55.017 55.300 -0.024 0.000 0.892 533 M CB 1.995 34.587 32.600 -0.013 0.000 1.728 533 M HN 0.693 nan 8.290 nan 0.000 0.475 534 T N 0.452 114.991 114.554 -0.024 0.000 2.894 534 T HA 0.938 5.288 4.350 0.000 0.000 0.309 534 T C -0.880 173.809 174.700 -0.018 0.000 1.208 534 T CA 0.368 62.455 62.100 -0.023 0.000 1.016 534 T CB 2.039 70.888 68.868 -0.030 0.000 1.192 534 T HN 1.631 nan 8.240 nan 0.000 0.491 535 G N 1.524 110.316 108.800 -0.014 0.000 2.352 535 G HA2 0.412 4.372 3.960 0.000 0.000 0.303 535 G HA3 0.412 4.372 3.960 0.000 0.000 0.303 535 G C -1.349 173.547 174.900 -0.007 0.000 1.593 535 G CA -0.574 44.519 45.100 -0.012 0.000 0.963 535 G HN 0.796 nan 8.290 nan 0.000 0.685 536 S N -0.492 115.204 115.700 -0.007 0.000 2.509 536 S HA 0.735 5.206 4.470 0.000 0.000 0.297 536 S C -0.398 174.200 174.600 -0.004 0.000 1.118 536 S CA -0.607 57.591 58.200 -0.003 0.000 1.074 536 S CB 1.744 64.942 63.200 -0.004 0.000 1.038 536 S HN 0.934 nan 8.310 nan 0.000 0.498 537 L N 3.178 124.400 121.223 -0.001 0.000 2.309 537 L HA 0.637 4.977 4.340 0.000 0.000 0.282 537 L C 0.251 177.120 176.870 -0.002 0.000 1.036 537 L CA 0.020 54.857 54.840 -0.006 0.000 0.806 537 L CB 1.481 43.536 42.059 -0.006 0.000 1.220 537 L HN 0.784 nan 8.230 nan 0.000 0.429 538 S N 2.861 118.559 115.700 -0.003 0.000 2.730 538 S HA 0.382 4.852 4.470 0.000 0.000 0.284 538 S C 1.094 175.697 174.600 0.005 0.000 1.153 538 S CA -0.425 57.776 58.200 0.001 0.000 0.995 538 S CB 1.323 64.524 63.200 0.001 0.000 1.058 538 S HN 0.446 nan 8.310 nan 0.000 0.552 539 V N 0.795 120.713 119.914 0.007 0.000 2.568 539 V HA -0.098 4.022 4.120 0.000 0.000 0.253 539 V C 2.137 178.243 176.094 0.019 0.000 1.072 539 V CA 2.096 64.402 62.300 0.010 0.000 1.084 539 V CB -0.924 30.902 31.823 0.005 0.000 0.676 539 V HN 0.858 nan 8.190 nan 0.000 0.469 540 K N -0.530 119.883 120.400 0.022 0.000 2.358 540 K HA 0.328 4.648 4.320 0.000 0.000 0.197 540 K C 1.182 177.820 176.600 0.062 0.000 1.025 540 K CA 0.675 56.986 56.287 0.040 0.000 1.104 540 K CB 0.500 33.016 32.500 0.026 0.000 0.855 540 K HN 0.420 nan 8.250 nan 0.000 0.531 541 G N 0.980 109.796 108.800 0.027 0.000 2.136 541 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 541 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 541 G C -0.488 174.393 174.900 -0.031 0.000 0.989 541 G CA 0.082 45.172 45.100 -0.017 0.000 0.682 541 G HN 0.385 nan 8.290 nan 0.000 0.522 542 E N -0.698 119.494 120.200 -0.013 0.000 2.390 542 E HA 0.464 4.814 4.350 0.000 0.000 0.261 542 E C 0.271 176.860 176.600 -0.018 0.000 1.076 542 E CA -0.222 56.169 56.400 -0.014 0.000 0.905 542 E CB 1.507 31.204 29.700 -0.006 0.000 0.984 542 E HN 0.143 nan 8.360 nan 0.000 0.427 543 V N 3.751 123.655 119.914 -0.017 0.000 2.459 543 V HA 0.337 4.457 4.120 0.000 0.000 0.295 543 V C -0.263 175.824 176.094 -0.011 0.000 1.029 543 V CA -0.643 61.648 62.300 -0.015 0.000 0.874 543 V CB 1.017 32.830 31.823 -0.016 0.000 0.985 543 V HN 0.457 nan 8.190 nan 0.000 0.438 544 L N 6.717 127.934 121.223 -0.010 0.000 2.346 544 L HA 0.580 4.920 4.340 0.000 0.000 0.274 544 L C -2.283 174.581 176.870 -0.011 0.000 1.007 544 L CA -1.992 52.843 54.840 -0.009 0.000 0.818 544 L CB 2.612 44.667 42.059 -0.007 0.000 1.284 544 L HN 0.407 nan 8.230 nan 0.000 0.424 545 P HA 0.127 nan 4.420 nan 0.000 0.269 545 P C -1.042 176.249 177.300 -0.015 0.000 1.215 545 P CA -0.068 63.023 63.100 -0.014 0.000 0.780 545 P CB 1.142 32.834 31.700 -0.013 0.000 0.898 546 V N -1.387 118.516 119.914 -0.018 0.000 3.159 546 V HA 0.834 4.954 4.120 0.000 0.000 0.308 546 V C 0.418 176.498 176.094 -0.023 0.000 1.190 546 V CA -0.997 61.291 62.300 -0.020 0.000 1.037 546 V CB 1.299 33.109 31.823 -0.021 0.000 1.060 546 V HN 0.709 nan 8.190 nan 0.000 0.437 547 G N -0.410 108.375 108.800 -0.025 0.000 2.580 547 G HA2 0.538 4.498 3.960 0.000 0.000 0.278 547 G HA3 0.538 4.498 3.960 0.000 0.000 0.278 547 G C 0.986 175.867 174.900 -0.033 0.000 1.212 547 G CA -0.062 45.021 45.100 -0.028 0.000 0.939 547 G HN 2.456 nan 8.290 nan 0.000 0.513 548 G N -1.993 106.786 108.800 -0.035 0.000 2.283 548 G HA2 -0.147 3.813 3.960 0.000 0.000 0.280 548 G HA3 -0.147 3.813 3.960 0.000 0.000 0.280 548 G C 1.146 176.021 174.900 -0.042 0.000 1.029 548 G CA 1.158 46.234 45.100 -0.041 0.000 0.840 548 G HN 1.866 nan 8.290 nan 0.000 0.505 549 V N -2.280 117.611 119.914 -0.038 0.000 2.667 549 V HA -0.004 4.116 4.120 0.000 0.000 0.252 549 V C 2.316 178.386 176.094 -0.040 0.000 1.065 549 V CA 2.876 65.155 62.300 -0.037 0.000 1.083 549 V CB -0.476 31.329 31.823 -0.031 0.000 0.692 549 V HN 0.328 nan 8.190 nan 0.000 0.468 550 T N 0.193 114.719 114.554 -0.047 0.000 2.942 550 T HA -0.084 4.266 4.350 0.000 0.000 0.265 550 T C 1.885 176.545 174.700 -0.067 0.000 1.062 550 T CA 1.745 63.810 62.100 -0.059 0.000 1.139 550 T CB -0.169 68.656 68.868 -0.072 0.000 0.883 550 T HN 0.493 nan 8.240 nan 0.000 0.468 551 Q N 1.256 121.020 119.800 -0.061 0.000 2.084 551 Q HA 0.031 4.371 4.340 0.000 0.000 0.202 551 Q C 2.242 178.213 176.000 -0.049 0.000 0.978 551 Q CA 1.417 57.185 55.803 -0.059 0.000 0.844 551 Q CB -0.146 28.559 28.738 -0.055 0.000 0.898 551 Q HN 0.408 nan 8.270 nan 0.000 0.426 552 K N -0.253 120.118 120.400 -0.048 0.000 2.103 552 K HA -0.002 4.318 4.320 0.000 0.000 0.204 552 K C 1.906 178.490 176.600 -0.027 0.000 1.052 552 K CA 0.975 57.234 56.287 -0.047 0.000 0.945 552 K CB -0.043 32.427 32.500 -0.051 0.000 0.722 552 K HN 0.176 nan 8.250 nan 0.000 0.443 553 I N 1.227 121.785 120.570 -0.019 0.000 2.315 553 I HA -0.221 3.949 4.170 0.000 0.000 0.248 553 I C 1.914 178.061 176.117 0.049 0.000 1.117 553 I CA 1.199 62.503 61.300 0.006 0.000 1.404 553 I CB -0.334 37.668 38.000 0.003 0.000 1.071 553 I HN 0.203 nan 8.210 nan 0.000 0.419 554 E N 1.244 121.466 120.200 0.037 0.000 2.153 554 E HA -0.194 4.156 4.350 0.000 0.000 0.194 554 E C 2.191 178.862 176.600 0.118 0.000 0.988 554 E CA 1.404 57.876 56.400 0.120 0.000 0.811 554 E CB -0.078 29.599 29.700 -0.038 0.000 0.746 554 E HN 0.538 nan 8.360 nan 0.000 0.466 555 A N 0.920 123.768 122.820 0.047 0.000 2.132 555 A HA 0.260 4.580 4.320 0.000 0.000 0.213 555 A C 2.236 179.846 177.584 0.043 0.000 1.154 555 A CA 0.765 52.824 52.037 0.037 0.000 0.753 555 A CB 0.030 19.021 19.000 -0.016 0.000 0.826 555 A HN 0.222 nan 8.150 nan 0.000 0.469 556 A N -0.074 122.766 122.820 0.034 0.000 2.067 556 A HA 0.072 4.392 4.320 0.000 0.000 0.219 556 A C 1.910 179.528 177.584 0.056 0.000 1.158 556 A CA 1.167 53.229 52.037 0.041 0.000 0.661 556 A CB -0.420 18.591 19.000 0.018 0.000 0.801 556 A HN 0.498 nan 8.150 nan 0.000 0.452 557 I N -0.452 120.156 120.570 0.063 0.000 2.368 557 I HA -0.181 3.989 4.170 0.000 0.000 0.238 557 I C 2.453 178.590 176.117 0.033 0.000 1.076 557 I CA 0.915 62.238 61.300 0.039 0.000 1.397 557 I CB -0.481 37.548 38.000 0.049 0.000 1.141 557 I HN 0.357 nan 8.210 nan 0.000 0.430 558 Q N 1.444 121.277 119.800 0.055 0.000 2.368 558 Q HA -0.164 4.176 4.340 0.000 0.000 0.210 558 Q C 2.045 178.088 176.000 0.071 0.000 0.982 558 Q CA 1.604 57.437 55.803 0.050 0.000 0.884 558 Q CB -0.628 28.148 28.738 0.063 0.000 0.933 558 Q HN 0.561 nan 8.270 nan 0.000 0.460 559 A N 1.181 124.070 122.820 0.114 0.000 2.167 559 A HA 0.282 4.602 4.320 0.000 0.000 0.214 559 A C 1.625 179.263 177.584 0.091 0.000 1.151 559 A CA 0.836 52.978 52.037 0.174 0.000 0.735 559 A CB -0.466 18.752 19.000 0.363 0.000 0.802 559 A HN 0.539 nan 8.150 nan 0.000 0.467 560 G N -0.780 108.051 108.800 0.052 0.000 2.225 560 G HA2 -0.211 3.749 3.960 0.000 0.000 0.264 560 G HA3 -0.211 3.749 3.960 0.000 0.000 0.264 560 G C 0.014 174.932 174.900 0.031 0.000 1.060 560 G CA 0.436 45.550 45.100 0.023 0.000 0.833 560 G HN 0.468 nan 8.290 nan 0.000 0.498 561 L N -1.469 119.782 121.223 0.047 0.000 2.454 561 L HA 0.564 4.904 4.340 0.000 0.000 0.256 561 L C 1.497 178.375 176.870 0.013 0.000 1.136 561 L CA -1.042 53.819 54.840 0.035 0.000 0.804 561 L CB 0.595 42.682 42.059 0.046 0.000 1.181 561 L HN -0.114 nan 8.230 nan 0.000 0.469 562 K N 0.308 120.709 120.400 0.002 0.000 2.262 562 K HA 0.216 4.536 4.320 0.000 0.000 0.200 562 K C -0.059 176.537 176.600 -0.007 0.000 1.058 562 K CA 0.953 57.238 56.287 -0.003 0.000 0.974 562 K CB 0.232 32.729 32.500 -0.004 0.000 0.910 562 K HN 0.410 nan 8.250 nan 0.000 0.484 563 K N -0.216 120.176 120.400 -0.014 0.000 2.328 563 K HA 0.542 4.862 4.320 0.000 0.000 0.246 563 K C -1.314 175.270 176.600 -0.027 0.000 0.955 563 K CA -0.783 55.488 56.287 -0.026 0.000 0.817 563 K CB 3.155 35.633 32.500 -0.036 0.000 1.208 563 K HN -0.186 nan 8.250 nan 0.000 0.432 564 V N 3.325 123.217 119.914 -0.037 0.000 2.623 564 V HA 0.497 4.617 4.120 0.000 0.000 0.304 564 V C -1.348 174.712 176.094 -0.057 0.000 1.054 564 V CA -0.705 61.573 62.300 -0.037 0.000 0.882 564 V CB 1.237 33.045 31.823 -0.025 0.000 1.002 564 V HN 0.682 nan 8.190 nan 0.000 0.424 565 I N 7.328 127.865 120.570 -0.056 0.000 2.331 565 I HA 0.460 4.630 4.170 0.000 0.000 0.292 565 I C -0.329 175.760 176.117 -0.047 0.000 0.998 565 I CA -0.303 60.956 61.300 -0.068 0.000 1.267 565 I CB 1.355 39.319 38.000 -0.059 0.000 1.386 565 I HN 0.439 nan 8.210 nan 0.000 0.476 566 I N 8.222 128.763 120.570 -0.048 0.000 2.608 566 I HA 0.388 4.558 4.170 0.000 0.000 0.295 566 I C -2.409 173.690 176.117 -0.029 0.000 1.049 566 I CA -2.374 58.905 61.300 -0.035 0.000 1.063 566 I CB 2.863 40.842 38.000 -0.034 0.000 1.248 566 I HN 0.182 nan 8.210 nan 0.000 0.424 567 P HA 0.045 nan 4.420 nan 0.000 0.264 567 P C 0.504 177.794 177.300 -0.017 0.000 1.193 567 P CA -0.035 63.054 63.100 -0.018 0.000 0.763 567 P CB 0.522 32.212 31.700 -0.016 0.000 0.810 568 K N 3.381 123.773 120.400 -0.014 0.000 2.097 568 K HA -0.295 4.025 4.320 0.000 0.000 0.214 568 K C 0.693 177.287 176.600 -0.011 0.000 1.052 568 K CA 2.070 58.350 56.287 -0.011 0.000 0.932 568 K CB -0.391 32.105 32.500 -0.006 0.000 0.716 568 K HN 0.331 nan 8.250 nan 0.000 0.455 569 D N 0.239 120.633 120.400 -0.010 0.000 2.371 569 D HA -0.056 4.584 4.640 0.000 0.000 0.221 569 D C 0.724 177.017 176.300 -0.012 0.000 0.986 569 D CA 0.711 54.705 54.000 -0.010 0.000 0.899 569 D CB -0.222 40.573 40.800 -0.008 0.000 0.902 569 D HN 0.448 nan 8.370 nan 0.000 0.530 570 N N -0.065 118.627 118.700 -0.014 0.000 2.398 570 N HA -0.015 4.725 4.740 0.000 0.000 0.188 570 N C 1.444 176.944 175.510 -0.017 0.000 1.122 570 N CA -0.304 52.736 53.050 -0.017 0.000 0.866 570 N CB 0.427 38.902 38.487 -0.020 0.000 0.970 570 N HN -0.028 nan 8.380 nan 0.000 0.462 571 I N 2.200 122.761 120.570 -0.015 0.000 2.103 571 I HA -0.333 3.837 4.170 0.000 0.000 0.241 571 I C 1.823 177.931 176.117 -0.014 0.000 1.036 571 I CA 1.667 62.958 61.300 -0.014 0.000 1.300 571 I CB -1.339 36.654 38.000 -0.011 0.000 1.010 571 I HN 0.375 nan 8.210 nan 0.000 0.406 572 D N -0.342 120.050 120.400 -0.013 0.000 2.390 572 D HA -0.143 4.498 4.640 0.000 0.000 0.235 572 D C 0.801 177.092 176.300 -0.015 0.000 1.040 572 D CA 0.648 54.640 54.000 -0.013 0.000 0.923 572 D CB -0.579 40.215 40.800 -0.011 0.000 0.886 572 D HN 0.444 nan 8.370 nan 0.000 0.532 573 D N -0.228 120.161 120.400 -0.018 0.000 2.469 573 D HA 0.061 4.701 4.640 0.000 0.000 0.213 573 D C 0.048 176.333 176.300 -0.026 0.000 1.135 573 D CA -0.196 53.791 54.000 -0.022 0.000 0.834 573 D CB 1.160 41.946 40.800 -0.022 0.000 1.009 573 D HN 0.089 nan 8.370 nan 0.000 0.507 574 V N 1.934 121.835 119.914 -0.023 0.000 2.485 574 V HA 0.090 4.210 4.120 0.000 0.000 0.287 574 V C 0.457 176.537 176.094 -0.024 0.000 1.022 574 V CA 0.393 62.679 62.300 -0.024 0.000 1.067 574 V CB 0.547 32.359 31.823 -0.019 0.000 0.967 574 V HN 0.070 nan 8.190 nan 0.000 0.479 575 L N 6.841 128.044 121.223 -0.033 0.000 2.457 575 L HA 0.423 4.763 4.340 0.000 0.000 0.259 575 L C -0.673 176.170 176.870 -0.045 0.000 1.377 575 L CA -0.042 54.779 54.840 -0.032 0.000 0.887 575 L CB 0.867 42.905 42.059 -0.034 0.000 1.085 575 L HN 0.464 nan 8.230 nan 0.000 0.509 576 L N 0.943 122.147 121.223 -0.032 0.000 2.350 576 L HA 0.377 4.717 4.340 0.000 0.000 0.275 576 L C 0.413 177.281 176.870 -0.004 0.000 1.099 576 L CA -0.444 54.377 54.840 -0.032 0.000 0.808 576 L CB 0.728 42.795 42.059 0.014 0.000 1.149 576 L HN 0.401 nan 8.230 nan 0.000 0.442 577 D N 1.532 121.932 120.400 -0.002 0.000 2.440 577 D HA 0.282 4.922 4.640 0.000 0.000 0.269 577 D C 1.147 177.488 176.300 0.068 0.000 1.249 577 D CA -0.019 53.999 54.000 0.029 0.000 1.055 577 D CB 0.344 41.161 40.800 0.029 0.000 1.104 577 D HN 0.492 nan 8.370 nan 0.000 0.561 578 A N -0.290 122.563 122.820 0.055 0.000 1.896 578 A HA -0.241 4.079 4.320 0.000 0.000 0.220 578 A C 1.458 179.081 177.584 0.065 0.000 1.206 578 A CA 1.632 53.698 52.037 0.049 0.000 0.647 578 A CB -0.858 18.163 19.000 0.035 0.000 0.828 578 A HN 0.624 nan 8.150 nan 0.000 0.455 579 E N -1.098 119.165 120.200 0.105 0.000 2.303 579 E HA 0.230 4.580 4.350 0.000 0.000 0.211 579 E C -0.307 176.261 176.600 -0.053 0.000 1.223 579 E CA 0.292 56.724 56.400 0.053 0.000 1.344 579 E CB -0.173 29.566 29.700 0.065 0.000 1.299 579 E HN 0.870 nan 8.360 nan 0.000 0.441 580 H N -1.241 117.827 119.070 -0.002 0.000 1.989 580 H HA 0.030 4.586 4.556 0.000 0.000 0.131 580 H C -0.173 175.152 175.328 -0.005 0.000 0.960 580 H CA -0.304 55.742 56.048 -0.004 0.000 0.529 580 H CB 0.266 30.025 29.762 -0.005 0.000 0.442 580 H HN -0.069 nan 8.280 nan 0.000 0.320 581 E N 1.427 121.693 120.200 0.111 0.000 2.328 581 E HA 0.325 4.675 4.350 0.000 0.000 0.265 581 E C 1.177 177.794 176.600 0.028 0.000 1.057 581 E CA 1.071 57.503 56.400 0.054 0.000 0.916 581 E CB 0.727 30.451 29.700 0.040 0.000 0.993 581 E HN 0.767 nan 8.360 nan 0.000 0.446 582 G N 4.293 113.105 108.800 0.020 0.000 2.194 582 G HA2 -0.268 3.692 3.960 0.000 0.000 0.236 582 G HA3 -0.268 3.692 3.960 0.000 0.000 0.236 582 G C 1.001 175.902 174.900 0.002 0.000 0.987 582 G CA 0.082 45.187 45.100 0.008 0.000 0.635 582 G HN 0.375 nan 8.290 nan 0.000 0.520 583 K N -0.152 120.248 120.400 0.000 0.000 2.418 583 K HA 0.479 4.799 4.320 0.000 0.000 0.195 583 K C 1.032 177.629 176.600 -0.005 0.000 1.035 583 K CA 0.435 56.713 56.287 -0.015 0.000 1.003 583 K CB 0.579 33.050 32.500 -0.047 0.000 0.793 583 K HN 0.657 nan 8.250 nan 0.000 0.494 584 I N -0.453 120.120 120.570 0.005 0.000 3.102 584 I HA 0.128 4.299 4.170 0.000 0.000 0.310 584 I C -1.426 174.690 176.117 -0.001 0.000 1.246 584 I CA -0.829 60.474 61.300 0.003 0.000 0.979 584 I CB 2.641 40.648 38.000 0.011 0.000 1.267 584 I HN -0.150 nan 8.210 nan 0.000 0.451 585 E N 4.249 124.444 120.200 -0.009 0.000 2.109 585 E HA 0.400 4.750 4.350 0.000 0.000 0.278 585 E C -1.552 175.029 176.600 -0.032 0.000 0.954 585 E CA -0.581 55.809 56.400 -0.018 0.000 0.779 585 E CB 1.579 31.268 29.700 -0.018 0.000 1.093 585 E HN 0.371 nan 8.360 nan 0.000 0.401 586 V N 6.374 126.269 119.914 -0.032 0.000 2.465 586 V HA 0.315 4.435 4.120 0.000 0.000 0.279 586 V C 0.366 176.419 176.094 -0.068 0.000 1.045 586 V CA -0.381 61.894 62.300 -0.042 0.000 0.938 586 V CB 1.130 32.938 31.823 -0.025 0.000 0.986 586 V HN 0.603 nan 8.190 nan 0.000 0.467 587 I N 7.198 127.707 120.570 -0.101 0.000 2.464 587 I HA 0.333 4.503 4.170 0.000 0.000 0.277 587 I C -2.437 173.610 176.117 -0.117 0.000 1.040 587 I CA -1.746 59.453 61.300 -0.168 0.000 1.153 587 I CB 2.143 39.942 38.000 -0.335 0.000 1.274 587 I HN 0.447 nan 8.210 nan 0.000 0.469 588 P HA 0.278 nan 4.420 nan 0.000 0.285 588 P C -0.813 176.472 177.300 -0.024 0.000 1.259 588 P CA -0.228 62.847 63.100 -0.041 0.000 0.794 588 P CB 1.942 33.627 31.700 -0.025 0.000 0.940 589 V N -0.180 119.726 119.914 -0.013 0.000 2.888 589 V HA 0.586 4.706 4.120 0.000 0.000 0.309 589 V C 0.714 176.808 176.094 0.000 0.000 1.114 589 V CA -0.402 61.903 62.300 0.008 0.000 0.940 589 V CB 1.556 33.388 31.823 0.015 0.000 1.021 589 V HN 0.567 nan 8.190 nan 0.000 0.426 590 S N 2.367 118.069 115.700 0.003 0.000 2.523 590 S HA 0.466 4.936 4.470 0.000 0.000 0.217 590 S C 0.593 175.184 174.600 -0.014 0.000 0.996 590 S CA -0.385 57.812 58.200 -0.005 0.000 0.921 590 S CB 0.099 63.298 63.200 -0.002 0.000 0.829 590 S HN 0.831 nan 8.310 nan 0.000 0.495 591 R N -0.276 120.211 120.500 -0.021 0.000 2.626 591 R HA 0.429 4.769 4.340 0.000 0.000 0.274 591 R C -0.040 176.219 176.300 -0.069 0.000 1.031 591 R CA -0.628 55.442 56.100 -0.050 0.000 0.898 591 R CB 1.441 31.708 30.300 -0.055 0.000 1.222 591 R HN 0.135 nan 8.270 nan 0.000 0.455 592 I N 3.154 123.654 120.570 -0.116 0.000 2.163 592 I HA -0.336 3.834 4.170 0.000 0.000 0.243 592 I C 2.276 178.287 176.117 -0.176 0.000 1.085 592 I CA 1.880 63.093 61.300 -0.146 0.000 1.347 592 I CB -0.282 37.611 38.000 -0.179 0.000 1.044 592 I HN 0.719 nan 8.210 nan 0.000 0.408 593 N N 0.730 119.267 118.700 -0.273 0.000 2.096 593 N HA -0.303 4.437 4.740 0.000 0.000 0.195 593 N C 1.613 177.097 175.510 -0.043 0.000 1.017 593 N CA 2.298 55.253 53.050 -0.158 0.000 0.870 593 N CB -0.927 37.472 38.487 -0.147 0.000 1.024 593 N HN 0.566 nan 8.380 nan 0.000 0.434 594 E N 0.299 120.480 120.200 -0.032 0.000 2.038 594 E HA -0.104 4.246 4.350 0.000 0.000 0.195 594 E C 2.151 178.816 176.600 0.109 0.000 1.000 594 E CA 1.496 57.916 56.400 0.033 0.000 0.803 594 E CB -0.132 29.603 29.700 0.058 0.000 0.750 594 E HN 0.154 nan 8.360 nan 0.000 0.448 595 V N 1.590 121.552 119.914 0.079 0.000 2.317 595 V HA -0.298 3.822 4.120 0.000 0.000 0.251 595 V C 2.303 178.459 176.094 0.103 0.000 1.065 595 V CA 1.649 64.004 62.300 0.092 0.000 1.049 595 V CB -0.420 31.422 31.823 0.033 0.000 0.651 595 V HN 0.283 nan 8.190 nan 0.000 0.450 596 L N -1.015 120.246 121.223 0.064 0.000 2.068 596 L HA -0.075 4.265 4.340 0.000 0.000 0.204 596 L C 2.713 179.620 176.870 0.062 0.000 1.076 596 L CA 1.094 55.978 54.840 0.073 0.000 0.753 596 L CB -0.616 41.496 42.059 0.088 0.000 0.910 596 L HN 0.256 nan 8.230 nan 0.000 0.439 597 E N 0.254 120.460 120.200 0.011 0.000 2.136 597 E HA -0.278 4.072 4.350 0.000 0.000 0.202 597 E C 1.967 178.505 176.600 -0.103 0.000 1.019 597 E CA 1.783 58.131 56.400 -0.088 0.000 0.819 597 E CB -0.188 29.378 29.700 -0.223 0.000 0.739 597 E HN 0.588 nan 8.360 nan 0.000 0.458 598 H N -1.954 117.140 119.070 0.041 0.000 2.525 598 H HA 0.045 4.601 4.556 0.000 0.000 0.275 598 H C 1.802 177.165 175.328 0.059 0.000 0.984 598 H CA 0.968 57.041 56.048 0.043 0.000 1.264 598 H CB 0.706 30.483 29.762 0.025 0.000 1.432 598 H HN 0.137 nan 8.280 nan 0.000 0.549 599 V N -2.441 117.573 119.914 0.166 0.000 3.484 599 V HA 0.214 4.334 4.120 0.000 0.000 0.252 599 V C 0.643 176.842 176.094 0.175 0.000 1.282 599 V CA -0.193 62.191 62.300 0.139 0.000 1.104 599 V CB 0.002 31.876 31.823 0.086 0.000 0.868 599 V HN 0.037 nan 8.190 nan 0.000 0.457 600 L N 2.539 123.850 121.223 0.146 0.000 2.490 600 L HA 0.200 4.540 4.340 0.000 0.000 0.274 600 L C 0.708 177.677 176.870 0.165 0.000 1.201 600 L CA 0.485 55.411 54.840 0.143 0.000 0.869 600 L CB 0.370 42.482 42.059 0.088 0.000 1.123 600 L HN 0.449 nan 8.230 nan 0.000 0.484 601 E N 2.581 122.870 120.200 0.148 0.000 2.414 601 E HA -0.042 4.309 4.350 0.000 0.000 0.263 601 E C -0.678 175.865 176.600 -0.095 0.000 1.000 601 E CA -0.685 55.657 56.400 -0.097 0.000 0.914 601 E CB 0.621 30.094 29.700 -0.378 0.000 0.948 601 E HN 0.385 nan 8.360 nan 0.000 0.444 602 D N 2.606 122.936 120.400 -0.116 0.000 2.450 602 D HA 0.268 4.908 4.640 0.000 0.000 0.247 602 D C 0.216 176.464 176.300 -0.087 0.000 1.162 602 D CA 0.726 54.681 54.000 -0.075 0.000 0.879 602 D CB 1.334 42.100 40.800 -0.057 0.000 1.163 602 D HN 0.628 nan 8.370 nan 0.000 0.472 603 G N 1.458 110.223 108.800 -0.059 0.000 2.393 603 G HA2 -0.035 3.925 3.960 0.000 0.000 0.264 603 G HA3 -0.035 3.925 3.960 0.000 0.000 0.264 603 G C 0.615 175.490 174.900 -0.042 0.000 1.221 603 G CA -0.516 44.553 45.100 -0.053 0.000 0.912 603 G HN 0.210 nan 8.290 nan 0.000 0.483 604 K N 0.491 120.868 120.400 -0.039 0.000 2.044 604 K HA -0.155 4.165 4.320 0.000 0.000 0.210 604 K C 2.505 179.083 176.600 -0.037 0.000 1.049 604 K CA 2.017 58.284 56.287 -0.034 0.000 0.927 604 K CB -0.310 32.172 32.500 -0.031 0.000 0.713 604 K HN 0.607 nan 8.250 nan 0.000 0.443 605 K N 0.952 121.331 120.400 -0.035 0.000 2.062 605 K HA -0.085 4.235 4.320 0.000 0.000 0.205 605 K C 2.217 178.792 176.600 -0.040 0.000 1.051 605 K CA 0.773 57.039 56.287 -0.036 0.000 0.941 605 K CB -0.235 32.249 32.500 -0.027 0.000 0.719 605 K HN 0.029 nan 8.250 nan 0.000 0.440 606 K N 1.669 122.051 120.400 -0.031 0.000 2.044 606 K HA -0.167 4.153 4.320 0.000 0.000 0.210 606 K C 1.728 178.303 176.600 -0.041 0.000 1.049 606 K CA 1.925 58.198 56.287 -0.024 0.000 0.927 606 K CB -0.153 32.340 32.500 -0.013 0.000 0.713 606 K HN 0.304 nan 8.250 nan 0.000 0.443 607 N N -0.170 118.505 118.700 -0.042 0.000 2.171 607 N HA -0.161 4.580 4.740 0.000 0.000 0.184 607 N C 1.979 177.452 175.510 -0.060 0.000 1.021 607 N CA 0.678 53.702 53.050 -0.044 0.000 0.854 607 N CB -0.069 38.395 38.487 -0.037 0.000 0.994 607 N HN 0.128 nan 8.380 nan 0.000 0.426 608 R N 1.231 121.693 120.500 -0.064 0.000 2.105 608 R HA -0.090 4.250 4.340 0.000 0.000 0.239 608 R C 2.037 178.260 176.300 -0.129 0.000 1.135 608 R CA 1.028 57.081 56.100 -0.079 0.000 0.967 608 R CB -0.263 29.997 30.300 -0.066 0.000 0.861 608 R HN 0.234 nan 8.270 nan 0.000 0.442 609 L N -0.712 120.421 121.223 -0.149 0.000 2.249 609 L HA 0.057 4.397 4.340 0.000 0.000 0.207 609 L C 1.655 178.287 176.870 -0.397 0.000 1.090 609 L CA 1.096 55.772 54.840 -0.272 0.000 0.802 609 L CB -0.212 41.732 42.059 -0.193 0.000 0.947 609 L HN 0.136 nan 8.230 nan 0.000 0.453 610 M N 0.335 119.831 119.600 -0.175 0.000 2.115 610 M HA -0.196 4.284 4.480 0.000 0.000 0.258 610 M C 2.509 178.748 176.300 -0.103 0.000 1.071 610 M CA 2.210 57.462 55.300 -0.080 0.000 1.100 610 M CB -2.021 30.572 32.600 -0.012 0.000 1.292 610 M HN 0.526 nan 8.290 nan 0.000 0.415 611 S N 0.017 115.664 115.700 -0.089 0.000 2.441 611 S HA -0.163 4.307 4.470 0.000 0.000 0.242 611 S C 1.791 176.339 174.600 -0.087 0.000 1.018 611 S CA 1.016 59.179 58.200 -0.062 0.000 0.988 611 S CB -0.466 62.705 63.200 -0.048 0.000 0.778 611 S HN 0.261 nan 8.310 nan 0.000 0.498 612 K N 0.989 121.259 120.400 -0.216 0.000 2.074 612 K HA -0.004 4.316 4.320 0.000 0.000 0.209 612 K C 1.417 177.966 176.600 -0.085 0.000 1.048 612 K CA 1.249 57.384 56.287 -0.253 0.000 0.926 612 K CB -0.681 31.486 32.500 -0.555 0.000 0.713 612 K HN 0.472 nan 8.250 nan 0.000 0.444 613 F N 1.422 121.337 119.950 -0.059 0.000 2.103 613 F HA 0.031 4.558 4.527 0.000 0.000 0.278 613 F C 1.112 176.821 175.800 -0.151 0.000 1.176 613 F CA 0.115 57.941 58.000 -0.290 0.000 1.116 613 F CB -1.394 37.324 39.000 -0.469 0.000 1.030 613 F HN -0.019 nan 8.300 nan 0.000 0.498 614 K N 0.000 120.447 120.400 0.079 0.000 2.780 614 K HA 0.000 4.320 4.320 0.000 0.000 0.191 614 K CA 0.000 56.323 56.287 0.060 0.000 0.838 614 K CB 0.000 32.529 32.500 0.049 0.000 1.064 614 K HN 0.000 nan 8.250 nan 0.000 0.543