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 1m8v_1_M DATA FIRST_RESID 603 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 603 E HA 0.000 nan 4.350 nan 0.000 0.000 603 E C 0.000 176.591 176.600 -0.015 0.000 0.000 603 E CA 0.000 56.393 56.400 -0.011 0.000 0.000 603 E CB 0.000 29.695 29.700 -0.009 0.000 0.000 604 R N 0.480 120.970 120.500 -0.017 0.000 2.774 604 R HA 0.112 4.452 4.340 -0.001 0.000 0.269 604 R C -1.573 174.712 176.300 -0.027 0.000 1.068 604 R CA -1.258 54.830 56.100 -0.020 0.000 1.180 604 R CB 0.054 30.342 30.300 -0.020 0.000 1.077 604 R HN -0.022 nan 8.270 nan 0.000 0.513 605 P HA -0.200 nan 4.420 nan 0.000 0.216 605 P C 1.005 178.267 177.300 -0.064 0.000 1.157 605 P CA 1.488 64.564 63.100 -0.040 0.000 0.880 605 P CB 0.096 31.777 31.700 -0.032 0.000 0.791 606 L N -1.188 119.997 121.223 -0.063 0.000 2.376 606 L HA -0.098 4.242 4.340 -0.001 0.000 0.219 606 L C 1.684 178.512 176.870 -0.070 0.000 1.133 606 L CA 1.145 55.926 54.840 -0.098 0.000 0.816 606 L CB -0.806 41.225 42.059 -0.045 0.000 0.933 606 L HN 0.032 nan 8.230 nan 0.000 0.449 607 D N 0.031 120.408 120.400 -0.038 0.000 2.097 607 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 607 D C 2.324 178.623 176.300 -0.001 0.000 0.984 607 D CA 1.031 55.024 54.000 -0.012 0.000 0.826 607 D CB -0.009 40.782 40.800 -0.016 0.000 0.973 607 D HN 0.101 nan 8.370 nan 0.000 0.460 608 V N 1.460 121.357 119.914 -0.029 0.000 2.343 608 V HA -0.193 3.926 4.120 -0.001 0.000 0.247 608 V C 2.516 178.574 176.094 -0.060 0.000 1.051 608 V CA 1.069 63.350 62.300 -0.032 0.000 1.036 608 V CB -0.328 31.474 31.823 -0.036 0.000 0.654 608 V HN 0.183 nan 8.190 nan 0.000 0.451 609 I N -0.463 120.031 120.570 -0.126 0.000 2.394 609 I HA -0.234 3.936 4.170 -0.001 0.000 0.251 609 I C 2.474 178.428 176.117 -0.271 0.000 1.136 609 I CA 1.714 62.873 61.300 -0.235 0.000 1.425 609 I CB -0.477 37.288 38.000 -0.391 0.000 1.079 609 I HN 0.390 nan 8.210 nan 0.000 0.425 610 H N 1.074 119.983 119.070 -0.269 0.000 2.389 610 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 610 H C 2.278 177.604 175.328 -0.005 0.000 1.081 610 H CA 1.481 57.477 56.048 -0.088 0.000 1.345 610 H CB 0.162 29.928 29.762 0.007 0.000 1.393 610 H HN 0.038 nan 8.280 nan 0.000 0.520 611 R N -0.548 119.997 120.500 0.075 0.000 2.280 611 R HA 0.038 4.378 4.340 -0.001 0.000 0.207 611 R C 1.415 177.710 176.300 -0.008 0.000 1.043 611 R CA 0.945 57.072 56.100 0.046 0.000 1.006 611 R CB 0.318 30.645 30.300 0.046 0.000 0.885 611 R HN 0.206 nan 8.270 nan 0.000 0.467 612 S N 0.414 116.091 115.700 -0.038 0.000 2.575 612 S HA 0.143 4.613 4.470 -0.001 0.000 0.215 612 S C 0.485 175.065 174.600 -0.034 0.000 0.966 612 S CA -0.170 58.010 58.200 -0.033 0.000 0.911 612 S CB 0.172 63.348 63.200 -0.039 0.000 0.780 612 S HN 0.192 nan 8.310 nan 0.000 0.514 613 L N 2.829 124.017 121.223 -0.059 0.000 2.540 613 L HA -0.022 4.317 4.340 -0.001 0.000 0.276 613 L C 0.226 177.080 176.870 -0.026 0.000 1.212 613 L CA 0.328 55.140 54.840 -0.046 0.000 0.893 613 L CB 0.122 42.114 42.059 -0.110 0.000 1.138 613 L HN 0.237 nan 8.230 nan 0.000 0.491 614 D N 0.973 121.367 120.400 -0.010 0.000 3.090 614 D HA -0.169 4.471 4.640 -0.001 0.000 0.215 614 D C -0.063 176.238 176.300 0.002 0.000 1.140 614 D CA 1.142 55.140 54.000 -0.003 0.000 0.937 614 D CB -0.717 40.079 40.800 -0.006 0.000 1.108 614 D HN 0.555 nan 8.370 nan 0.000 0.420 615 K N -0.137 120.264 120.400 0.002 0.000 2.346 615 K HA 0.425 4.744 4.320 -0.001 0.000 0.238 615 K C -0.469 176.138 176.600 0.012 0.000 1.039 615 K CA -0.870 55.420 56.287 0.006 0.000 0.861 615 K CB 1.339 33.840 32.500 0.002 0.000 1.278 615 K HN -0.221 nan 8.250 nan 0.000 0.460 616 D N 1.981 122.390 120.400 0.015 0.000 2.277 616 D HA 0.258 4.898 4.640 -0.001 0.000 0.249 616 D C -0.605 175.709 176.300 0.023 0.000 1.134 616 D CA -0.121 53.893 54.000 0.023 0.000 0.863 616 D CB 1.470 42.285 40.800 0.025 0.000 1.143 616 D HN 0.317 nan 8.370 nan 0.000 0.458 617 V N 0.062 119.995 119.914 0.032 0.000 3.126 617 V HA 0.683 4.803 4.120 -0.001 0.000 0.314 617 V C -1.107 175.016 176.094 0.049 0.000 1.138 617 V CA -1.088 61.230 62.300 0.030 0.000 1.034 617 V CB 2.175 34.011 31.823 0.021 0.000 1.075 617 V HN 0.256 nan 8.190 nan 0.000 0.442 618 L N 2.407 123.656 121.223 0.044 0.000 2.319 618 L HA 0.750 5.089 4.340 -0.001 0.000 0.281 618 L C -0.711 176.195 176.870 0.060 0.000 1.005 618 L CA -0.220 54.655 54.840 0.057 0.000 0.828 618 L CB 1.574 43.655 42.059 0.038 0.000 1.227 618 L HN 0.636 nan 8.230 nan 0.000 0.415 619 V N 7.139 127.113 119.914 0.100 0.000 2.318 619 V HA 0.367 4.487 4.120 -0.001 0.000 0.271 619 V C 0.343 176.481 176.094 0.073 0.000 1.030 619 V CA -0.336 62.023 62.300 0.098 0.000 0.844 619 V CB 0.956 32.873 31.823 0.156 0.000 1.015 619 V HN 0.587 nan 8.190 nan 0.000 0.460 620 I N 6.390 126.970 120.570 0.017 0.000 2.308 620 I HA 0.262 4.431 4.170 -0.001 0.000 0.293 620 I C 0.087 176.160 176.117 -0.072 0.000 1.078 620 I CA -0.038 61.243 61.300 -0.031 0.000 1.292 620 I CB 0.595 38.579 38.000 -0.027 0.000 1.423 620 I HN 0.369 nan 8.210 nan 0.000 0.493 621 L N 6.950 128.072 121.223 -0.168 0.000 2.418 621 L HA 0.235 4.574 4.340 -0.001 0.000 0.265 621 L C 1.527 178.264 176.870 -0.222 0.000 1.143 621 L CA -0.430 54.267 54.840 -0.239 0.000 0.809 621 L CB 0.885 42.642 42.059 -0.503 0.000 1.124 621 L HN 0.587 nan 8.230 nan 0.000 0.456 622 K N 1.257 121.562 120.400 -0.158 0.000 2.063 622 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 622 K C 1.805 178.334 176.600 -0.119 0.000 1.048 622 K CA 1.545 57.768 56.287 -0.107 0.000 0.928 622 K CB -0.058 32.402 32.500 -0.068 0.000 0.713 622 K HN 0.440 nan 8.250 nan 0.000 0.442 623 K N -0.935 119.358 120.400 -0.178 0.000 2.034 623 K HA -0.196 4.124 4.320 -0.001 0.000 0.214 623 K C 1.706 178.269 176.600 -0.061 0.000 1.051 623 K CA 1.719 57.939 56.287 -0.112 0.000 0.931 623 K CB -0.084 32.341 32.500 -0.126 0.000 0.715 623 K HN 0.484 nan 8.250 nan 0.000 0.446 624 G N -0.609 108.103 108.800 -0.147 0.000 3.655 624 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.219 624 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.219 624 G C 0.154 175.066 174.900 0.019 0.000 0.933 624 G CA -0.129 44.961 45.100 -0.016 0.000 0.856 624 G HN 0.250 nan 8.290 nan 0.000 0.523 625 F N 1.685 121.594 119.950 -0.069 0.000 2.452 625 F HA 0.927 5.454 4.527 -0.001 0.000 0.353 625 F C 0.127 175.834 175.800 -0.155 0.000 1.089 625 F CA -0.851 57.075 58.000 -0.124 0.000 1.080 625 F CB 0.876 39.770 39.000 -0.176 0.000 1.399 625 F HN 0.229 nan 8.300 nan 0.000 0.492 626 E N -0.119 120.066 120.200 -0.025 0.000 2.449 626 E HA 0.473 4.823 4.350 -0.001 0.000 0.278 626 E C -2.198 174.278 176.600 -0.205 0.000 0.992 626 E CA -0.744 55.587 56.400 -0.115 0.000 0.807 626 E CB 2.443 32.130 29.700 -0.022 0.000 1.350 626 E HN 0.588 nan 8.360 nan 0.000 0.462 627 F N 0.040 120.064 119.950 0.125 0.000 2.538 627 F HA 0.580 5.107 4.527 -0.001 0.000 0.325 627 F C 0.380 176.233 175.800 0.090 0.000 1.066 627 F CA -0.901 57.182 58.000 0.138 0.000 0.946 627 F CB 2.379 41.456 39.000 0.130 0.000 1.199 627 F HN 0.317 nan 8.300 nan 0.000 0.473 628 R N 1.167 121.841 120.500 0.290 0.000 2.532 628 R HA 0.755 5.095 4.340 -0.001 0.000 0.297 628 R C -0.828 175.566 176.300 0.158 0.000 0.984 628 R CA -0.418 55.784 56.100 0.170 0.000 0.884 628 R CB 1.714 32.082 30.300 0.112 0.000 1.182 628 R HN 0.924 nan 8.270 nan 0.000 0.442 629 G N 2.301 111.169 108.800 0.114 0.000 2.427 629 G HA2 0.178 4.138 3.960 -0.001 0.000 0.306 629 G HA3 0.178 4.138 3.960 -0.001 0.000 0.306 629 G C -1.822 173.113 174.900 0.058 0.000 1.280 629 G CA -0.982 44.171 45.100 0.089 0.000 0.837 629 G HN 0.496 nan 8.290 nan 0.000 0.482 630 R N 0.050 120.578 120.500 0.047 0.000 2.202 630 R HA 0.513 4.853 4.340 -0.001 0.000 0.334 630 R C -0.498 175.818 176.300 0.027 0.000 1.036 630 R CA -0.652 55.467 56.100 0.031 0.000 0.878 630 R CB 0.778 31.093 30.300 0.026 0.000 1.067 630 R HN 0.437 nan 8.270 nan 0.000 0.457 631 L N 7.612 128.849 121.223 0.023 0.000 2.433 631 L HA 0.141 4.480 4.340 -0.001 0.000 0.275 631 L C 0.535 177.420 176.870 0.025 0.000 1.128 631 L CA 0.624 55.480 54.840 0.026 0.000 0.875 631 L CB 0.623 42.694 42.059 0.020 0.000 1.171 631 L HN 0.805 nan 8.230 nan 0.000 0.463 632 I N 1.865 122.450 120.570 0.026 0.000 4.082 632 I HA 0.666 4.835 4.170 -0.001 0.000 0.337 632 I C 0.576 176.701 176.117 0.014 0.000 1.352 632 I CA 0.085 61.393 61.300 0.014 0.000 1.097 632 I CB 0.033 38.035 38.000 0.003 0.000 1.048 632 I HN 0.625 nan 8.210 nan 0.000 0.393 633 G N 0.956 109.788 108.800 0.054 0.000 2.328 633 G HA2 0.482 4.441 3.960 -0.001 0.000 0.295 633 G HA3 0.482 4.441 3.960 -0.001 0.000 0.295 633 G C -1.703 173.283 174.900 0.143 0.000 1.413 633 G CA -0.159 44.959 45.100 0.030 0.000 0.817 633 G HN 0.419 nan 8.290 nan 0.000 0.546 634 Y N -1.487 118.803 120.300 -0.017 0.000 2.952 634 Y HA 0.774 5.323 4.550 -0.001 0.000 0.346 634 Y C -1.201 174.706 175.900 0.011 0.000 1.388 634 Y CA -0.404 57.694 58.100 -0.003 0.000 1.097 634 Y CB 0.682 39.142 38.460 -0.000 0.000 1.732 634 Y HN 1.036 nan 8.280 nan 0.000 0.431 635 D N -0.733 119.772 120.400 0.176 0.000 2.921 635 D HA 0.264 4.903 4.640 -0.001 0.000 0.329 635 D C -0.341 176.084 176.300 0.209 0.000 1.293 635 D CA -0.497 53.538 54.000 0.060 0.000 0.964 635 D CB 0.769 41.586 40.800 0.027 0.000 1.435 635 D HN 0.746 nan 8.370 nan 0.000 0.548 636 I N -0.477 120.110 120.570 0.028 0.000 3.059 636 I HA -0.092 4.077 4.170 -0.001 0.000 0.270 636 I C 0.996 177.047 176.117 -0.110 0.000 1.238 636 I CA 0.404 61.675 61.300 -0.047 0.000 1.478 636 I CB -0.055 37.856 38.000 -0.149 0.000 1.097 636 I HN 0.316 nan 8.210 nan 0.000 0.455 637 H N 0.734 119.841 119.070 0.061 0.000 2.555 637 H HA 0.139 4.694 4.556 -0.001 0.000 0.269 637 H C 1.288 176.641 175.328 0.041 0.000 0.988 637 H CA 0.538 56.609 56.048 0.039 0.000 1.178 637 H CB 0.454 30.231 29.762 0.025 0.000 1.373 637 H HN 0.303 nan 8.280 nan 0.000 0.588 638 L N -0.087 121.228 121.223 0.153 0.000 4.793 638 L HA -0.224 4.116 4.340 -0.001 0.000 0.404 638 L C -0.286 176.649 176.870 0.109 0.000 1.022 638 L CA -0.108 54.798 54.840 0.110 0.000 1.242 638 L CB -1.234 40.863 42.059 0.063 0.000 2.049 638 L HN 0.245 nan 8.230 nan 0.000 0.637 639 N N 0.824 119.603 118.700 0.133 0.000 2.416 639 N HA 0.459 5.198 4.740 -0.001 0.000 0.246 639 N C 0.059 175.627 175.510 0.096 0.000 1.260 639 N CA 0.666 53.767 53.050 0.085 0.000 0.897 639 N CB 1.074 39.606 38.487 0.075 0.000 1.110 639 N HN 0.214 nan 8.380 nan 0.000 0.439 640 V N -2.130 117.812 119.914 0.048 0.000 3.049 640 V HA 0.702 4.821 4.120 -0.001 0.000 0.309 640 V C -0.695 175.399 176.094 0.001 0.000 1.148 640 V CA -0.930 61.405 62.300 0.058 0.000 0.990 640 V CB 1.912 33.761 31.823 0.044 0.000 1.039 640 V HN 0.215 nan 8.190 nan 0.000 0.430 641 V N 4.234 124.156 119.914 0.013 0.000 2.448 641 V HA 0.623 4.743 4.120 -0.001 0.000 0.295 641 V C -0.259 175.826 176.094 -0.014 0.000 1.025 641 V CA -0.378 61.908 62.300 -0.024 0.000 0.859 641 V CB 1.314 33.126 31.823 -0.018 0.000 0.988 641 V HN 0.836 nan 8.190 nan 0.000 0.431 642 L N 3.589 124.789 121.223 -0.038 0.000 2.341 642 L HA 0.955 5.294 4.340 -0.001 0.000 0.267 642 L C 0.109 176.982 176.870 0.004 0.000 1.009 642 L CA -0.690 54.146 54.840 -0.008 0.000 0.819 642 L CB 2.113 44.170 42.059 -0.002 0.000 1.323 642 L HN 0.721 nan 8.230 nan 0.000 0.425 643 A N 0.155 122.991 122.820 0.026 0.000 2.337 643 A HA 0.600 4.920 4.320 -0.001 0.000 0.331 643 A C -0.666 176.951 177.584 0.055 0.000 1.137 643 A CA -0.455 51.603 52.037 0.035 0.000 0.807 643 A CB 0.776 19.790 19.000 0.024 0.000 1.250 643 A HN 0.850 nan 8.150 nan 0.000 0.468 644 D N -0.564 119.873 120.400 0.062 0.000 2.740 644 D HA -0.139 4.500 4.640 -0.001 0.000 0.231 644 D C 0.253 176.609 176.300 0.093 0.000 1.194 644 D CA 1.590 55.629 54.000 0.066 0.000 0.673 644 D CB -1.265 39.562 40.800 0.046 0.000 0.995 644 D HN 0.999 nan 8.370 nan 0.000 0.411 645 A N 1.314 124.219 122.820 0.141 0.000 2.303 645 A HA 0.594 4.913 4.320 -0.001 0.000 0.317 645 A C 0.475 178.211 177.584 0.253 0.000 1.149 645 A CA -0.640 51.522 52.037 0.209 0.000 0.822 645 A CB 0.992 20.131 19.000 0.231 0.000 1.131 645 A HN 0.222 nan 8.150 nan 0.000 0.493 646 E N 2.338 122.692 120.200 0.257 0.000 2.218 646 E HA 0.462 4.812 4.350 -0.001 0.000 0.263 646 E C -0.774 175.978 176.600 0.253 0.000 0.879 646 E CA -0.678 55.836 56.400 0.189 0.000 0.762 646 E CB 1.502 31.252 29.700 0.083 0.000 1.166 646 E HN 0.696 nan 8.360 nan 0.000 0.415 647 M N 4.724 124.472 119.600 0.247 0.000 2.217 647 M HA 0.274 4.753 4.480 -0.001 0.000 0.352 647 M C -1.351 174.906 176.300 -0.072 0.000 1.376 647 M CA -0.008 55.298 55.300 0.011 0.000 1.107 647 M CB 0.300 32.931 32.600 0.050 0.000 1.723 647 M HN 0.644 nan 8.290 nan 0.000 0.461 648 I N 5.248 125.757 120.570 -0.102 0.000 2.406 648 I HA 0.328 4.498 4.170 -0.001 0.000 0.290 648 I C -0.526 175.575 176.117 -0.026 0.000 0.999 648 I CA -0.642 60.631 61.300 -0.045 0.000 1.124 648 I CB 1.779 39.774 38.000 -0.007 0.000 1.289 648 I HN 0.613 nan 8.210 nan 0.000 0.441 649 Q N 5.260 125.038 119.800 -0.038 0.000 2.309 649 Q HA 0.208 4.547 4.340 -0.001 0.000 0.270 649 Q C -1.019 174.976 176.000 -0.008 0.000 1.023 649 Q CA -0.643 55.148 55.803 -0.019 0.000 0.758 649 Q CB 2.147 30.836 28.738 -0.083 0.000 1.247 649 Q HN 0.607 nan 8.270 nan 0.000 0.455 650 D N 2.029 122.436 120.400 0.012 0.000 2.702 650 D HA -0.226 4.414 4.640 -0.001 0.000 0.233 650 D C 0.771 177.071 176.300 0.000 0.000 1.164 650 D CA 1.641 55.645 54.000 0.007 0.000 0.638 650 D CB -0.896 39.906 40.800 0.002 0.000 1.041 650 D HN 1.147 nan 8.370 nan 0.000 0.422 651 G N -0.195 108.606 108.800 0.001 0.000 2.157 651 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.248 651 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.248 651 G C -0.057 174.839 174.900 -0.007 0.000 0.979 651 G CA 0.453 45.552 45.100 -0.001 0.000 0.650 651 G HN 0.504 nan 8.290 nan 0.000 0.529 652 E N -0.308 119.883 120.200 -0.014 0.000 2.199 652 E HA 0.521 4.871 4.350 -0.001 0.000 0.269 652 E C -0.090 176.492 176.600 -0.030 0.000 0.899 652 E CA -1.077 55.310 56.400 -0.022 0.000 0.772 652 E CB 2.707 32.390 29.700 -0.027 0.000 1.155 652 E HN 0.067 nan 8.360 nan 0.000 0.408 653 V N 3.727 123.625 119.914 -0.026 0.000 2.421 653 V HA -0.048 4.072 4.120 -0.001 0.000 0.271 653 V C 1.185 177.247 176.094 -0.052 0.000 1.031 653 V CA 0.241 62.523 62.300 -0.031 0.000 1.032 653 V CB 0.356 32.167 31.823 -0.021 0.000 1.009 653 V HN 0.692 nan 8.190 nan 0.000 0.477 654 V N 2.088 121.958 119.914 -0.074 0.000 3.471 654 V HA 0.404 4.523 4.120 -0.001 0.000 0.258 654 V C 0.548 176.579 176.094 -0.104 0.000 1.192 654 V CA 0.619 62.865 62.300 -0.091 0.000 1.116 654 V CB -0.373 31.377 31.823 -0.122 0.000 0.792 654 V HN 0.750 nan 8.190 nan 0.000 0.459 655 K N -0.302 120.028 120.400 -0.118 0.000 2.607 655 K HA 0.576 4.896 4.320 -0.001 0.000 0.287 655 K C -1.500 174.924 176.600 -0.293 0.000 0.996 655 K CA -0.785 55.369 56.287 -0.222 0.000 0.876 655 K CB 1.882 34.219 32.500 -0.271 0.000 1.496 655 K HN 0.061 nan 8.250 nan 0.000 0.415 656 R N 1.752 121.973 120.500 -0.464 0.000 2.686 656 R HA 0.410 4.750 4.340 -0.001 0.000 0.283 656 R C -1.546 174.425 176.300 -0.549 0.000 0.978 656 R CA -0.708 55.178 56.100 -0.358 0.000 0.897 656 R CB 1.460 31.670 30.300 -0.151 0.000 1.192 656 R HN 0.569 nan 8.270 nan 0.000 0.457 657 Y N -0.986 119.354 120.300 0.066 0.000 2.354 657 Y HA 0.255 4.805 4.550 -0.000 0.000 0.330 657 Y C 1.347 177.260 175.900 0.021 0.000 1.011 657 Y CA -0.829 57.293 58.100 0.036 0.000 1.099 657 Y CB 2.119 40.592 38.460 0.022 0.000 1.179 657 Y HN 0.847 nan 8.280 nan 0.000 0.442 658 G N 2.122 111.006 108.800 0.140 0.000 2.450 658 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.220 658 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.220 658 G C 0.235 175.181 174.900 0.077 0.000 1.130 658 G CA 0.770 45.920 45.100 0.083 0.000 0.760 658 G HN 0.445 nan 8.290 nan 0.000 0.557 659 K N -1.038 119.414 120.400 0.087 0.000 2.557 659 K HA 0.598 4.918 4.320 -0.001 0.000 0.257 659 K C -2.194 174.394 176.600 -0.019 0.000 0.933 659 K CA -0.794 55.511 56.287 0.030 0.000 0.820 659 K CB 1.886 34.393 32.500 0.012 0.000 1.330 659 K HN 0.029 nan 8.250 nan 0.000 0.432 660 I N 3.458 123.971 120.570 -0.095 0.000 2.722 660 I HA 0.344 4.513 4.170 -0.001 0.000 0.292 660 I C -1.628 174.362 176.117 -0.212 0.000 1.267 660 I CA -0.895 60.269 61.300 -0.227 0.000 1.036 660 I CB 2.074 39.790 38.000 -0.475 0.000 1.281 660 I HN 0.348 nan 8.210 nan 0.000 0.423 661 V N 8.004 127.801 119.914 -0.195 0.000 2.350 661 V HA 0.433 4.553 4.120 -0.001 0.000 0.276 661 V C 0.146 176.133 176.094 -0.178 0.000 1.028 661 V CA -0.315 61.898 62.300 -0.144 0.000 0.860 661 V CB 1.163 32.931 31.823 -0.092 0.000 0.990 661 V HN 0.430 nan 8.190 nan 0.000 0.453 662 I N 4.800 125.270 120.570 -0.167 0.000 2.359 662 I HA 0.457 4.627 4.170 -0.001 0.000 0.294 662 I C 0.633 176.712 176.117 -0.064 0.000 0.987 662 I CA -0.521 60.690 61.300 -0.149 0.000 1.225 662 I CB 1.220 39.126 38.000 -0.157 0.000 1.366 662 I HN 0.500 nan 8.210 nan 0.000 0.466 663 R N 4.211 124.684 120.500 -0.045 0.000 2.288 663 R HA 0.139 4.478 4.340 -0.001 0.000 0.330 663 R C 1.318 177.616 176.300 -0.005 0.000 1.069 663 R CA 0.066 56.151 56.100 -0.024 0.000 0.941 663 R CB 0.739 31.022 30.300 -0.029 0.000 0.998 663 R HN 0.949 nan 8.270 nan 0.000 0.452 664 G N 3.082 111.893 108.800 0.018 0.000 2.549 664 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.222 664 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.222 664 G C 1.000 175.913 174.900 0.021 0.000 1.100 664 G CA 0.812 45.932 45.100 0.033 0.000 0.739 664 G HN 0.707 nan 8.290 nan 0.000 0.577 665 D N 0.671 121.076 120.400 0.009 0.000 2.263 665 D HA -0.063 4.576 4.640 -0.001 0.000 0.208 665 D C 1.900 178.196 176.300 -0.006 0.000 0.971 665 D CA 0.662 54.662 54.000 0.000 0.000 0.867 665 D CB -0.160 40.631 40.800 -0.015 0.000 0.929 665 D HN 0.295 nan 8.370 nan 0.000 0.492 666 N N -0.510 118.185 118.700 -0.008 0.000 2.299 666 N HA 0.015 4.754 4.740 -0.001 0.000 0.187 666 N C -0.072 175.418 175.510 -0.033 0.000 1.099 666 N CA -0.016 53.021 53.050 -0.021 0.000 0.867 666 N CB 1.326 39.806 38.487 -0.012 0.000 0.974 666 N HN 0.039 nan 8.380 nan 0.000 0.477 667 V N 2.002 121.907 119.914 -0.014 0.000 2.649 667 V HA 0.078 4.198 4.120 -0.001 0.000 0.292 667 V C 1.227 177.309 176.094 -0.020 0.000 1.055 667 V CA -0.216 62.076 62.300 -0.014 0.000 1.023 667 V CB 1.920 33.746 31.823 0.005 0.000 0.992 667 V HN 0.057 nan 8.190 nan 0.000 0.480 668 L N 4.205 125.411 121.223 -0.028 0.000 2.467 668 L HA 0.778 5.118 4.340 -0.001 0.000 0.213 668 L C 0.582 177.441 176.870 -0.017 0.000 1.053 668 L CA 1.370 56.195 54.840 -0.026 0.000 0.847 668 L CB 0.268 42.304 42.059 -0.039 0.000 1.075 668 L HN 0.763 nan 8.230 nan 0.000 0.479 669 A N -0.520 122.291 122.820 -0.014 0.000 2.599 669 A HA 0.655 4.975 4.320 -0.001 0.000 0.294 669 A C -1.576 176.006 177.584 -0.003 0.000 1.055 669 A CA -0.415 51.616 52.037 -0.010 0.000 0.683 669 A CB 0.743 19.736 19.000 -0.011 0.000 1.278 669 A HN 0.034 nan 8.150 nan 0.000 0.412 670 I N 0.963 121.530 120.570 -0.005 0.000 2.533 670 I HA 0.579 4.748 4.170 -0.001 0.000 0.290 670 I C -0.138 175.976 176.117 -0.005 0.000 1.056 670 I CA -0.556 60.743 61.300 -0.001 0.000 1.057 670 I CB 2.270 40.263 38.000 -0.011 0.000 1.240 670 I HN 0.552 nan 8.210 nan 0.000 0.423 671 S N 6.811 122.513 115.700 0.003 0.000 2.532 671 S HA 0.625 5.095 4.470 -0.001 0.000 0.299 671 S C -2.761 171.841 174.600 0.003 0.000 1.105 671 S CA -1.471 56.729 58.200 0.001 0.000 1.018 671 S CB 1.817 65.020 63.200 0.004 0.000 1.021 671 S HN 0.203 nan 8.310 nan 0.000 0.483 672 P HA 0.275 nan 4.420 nan 0.000 0.282 672 P C -0.363 176.940 177.300 0.005 0.000 1.262 672 P CA -0.223 62.877 63.100 -0.000 0.000 0.773 672 P CB 1.025 32.721 31.700 -0.006 0.000 0.879 673 T N 0.000 114.560 114.554 0.010 0.000 0.000 673 T HA 0.000 4.350 4.350 -0.001 0.000 0.000 673 T CA 0.000 62.107 62.100 0.011 0.000 0.000 673 T CB 0.000 68.878 68.868 0.017 0.000 0.000 673 T HN 0.000 nan 8.240 nan 0.000 0.000