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 1gyv_1_A DATA FIRST_RESID 703 DATA SEQUENCE MIPSITAYSK NGLKIEFTFE RSNTNPSVTV ITIQASNSTE LDMTDFVFQA DATA SEQUENCE AVPKTFQLQE LSPSSSVVPA FNTGTITQVI KVLNPQKQQL RMRIKLTYNH DATA SEQUENCE KGSAMQDLAE VNNFPPQSWQ 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 703 M HA 0.000 nan 4.480 nan 0.000 0.227 703 M C 0.000 176.316 176.300 0.026 0.000 1.140 703 M CA 0.000 55.317 55.300 0.028 0.000 0.988 703 M CB 0.000 32.622 32.600 0.036 0.000 1.302 704 I N 4.173 124.777 120.570 0.058 0.000 2.325 704 I HA 0.341 4.192 4.170 -0.531 0.000 0.291 704 I C -1.884 174.320 176.117 0.146 0.000 1.019 704 I CA -1.734 59.601 61.300 0.058 0.000 1.302 704 I CB 0.939 38.978 38.000 0.065 0.000 1.401 704 I HN 0.289 nan 8.210 nan 0.000 0.485 705 P HA 0.139 nan 4.420 nan 0.000 0.271 705 P C -0.423 177.046 177.300 0.282 0.000 1.218 705 P CA -0.226 62.961 63.100 0.145 0.000 0.780 705 P CB 0.797 32.550 31.700 0.088 0.000 0.901 706 S N 1.274 117.113 115.700 0.232 0.000 2.614 706 S HA 0.542 4.693 4.470 -0.531 0.000 0.265 706 S C 0.651 175.378 174.600 0.211 0.000 1.303 706 S CA -0.483 57.868 58.200 0.251 0.000 1.000 706 S CB 0.044 63.306 63.200 0.103 0.000 0.935 706 S HN 0.493 nan 8.310 nan 0.000 0.551 707 I N -1.770 118.911 120.570 0.186 0.000 2.828 707 I HA 0.563 4.415 4.170 -0.531 0.000 0.302 707 I C -0.714 175.364 176.117 -0.066 0.000 1.101 707 I CA -0.770 60.570 61.300 0.067 0.000 1.031 707 I CB 2.133 40.177 38.000 0.072 0.000 1.231 707 I HN 0.274 nan 8.210 nan 0.000 0.427 708 T N 3.719 118.215 114.554 -0.096 0.000 2.729 708 T HA 0.441 4.473 4.350 -0.531 0.000 0.296 708 T C 0.935 175.493 174.700 -0.237 0.000 0.928 708 T CA 0.046 62.059 62.100 -0.145 0.000 1.045 708 T CB 1.442 70.254 68.868 -0.095 0.000 0.902 708 T HN 0.772 nan 8.240 nan 0.000 0.500 709 A N 3.907 126.485 122.820 -0.402 0.000 2.030 709 A HA 0.264 4.266 4.320 -0.531 0.000 0.215 709 A C 0.278 177.772 177.584 -0.149 0.000 1.164 709 A CA 0.641 52.373 52.037 -0.509 0.000 0.697 709 A CB 0.047 18.301 19.000 -1.244 0.000 0.827 709 A HN 0.780 nan 8.150 nan 0.000 0.457 710 Y N -1.501 118.674 120.300 -0.210 0.000 2.480 710 Y HA 0.490 4.721 4.550 -0.532 0.000 0.329 710 Y C -1.017 174.842 175.900 -0.068 0.000 1.127 710 Y CA -0.465 57.578 58.100 -0.095 0.000 1.037 710 Y CB 1.485 39.927 38.460 -0.029 0.000 1.320 710 Y HN -0.077 nan 8.280 nan 0.000 0.446 711 S N 6.219 121.648 115.700 -0.450 0.000 2.609 711 S HA 0.557 4.709 4.470 -0.531 0.000 0.250 711 S C -1.807 172.545 174.600 -0.415 0.000 1.112 711 S CA -0.581 57.448 58.200 -0.285 0.000 1.102 711 S CB 0.304 63.412 63.200 -0.153 0.000 1.124 711 S HN 0.720 nan 8.310 nan 0.000 0.460 712 K N 3.053 123.250 120.400 -0.338 0.000 2.572 712 K HA 0.398 4.400 4.320 -0.531 0.000 0.263 712 K C -0.553 176.069 176.600 0.037 0.000 0.932 712 K CA -0.527 55.633 56.287 -0.211 0.000 0.838 712 K CB 0.725 32.992 32.500 -0.387 0.000 1.366 712 K HN 0.479 nan 8.250 nan 0.000 0.425 713 N N 1.741 120.473 118.700 0.054 0.000 2.741 713 N HA -0.202 4.219 4.740 -0.531 0.000 0.251 713 N C 0.472 176.046 175.510 0.105 0.000 1.112 713 N CA 1.743 54.865 53.050 0.121 0.000 0.750 713 N CB -1.306 37.303 38.487 0.203 0.000 1.119 713 N HN 1.109 nan 8.380 nan 0.000 0.561 714 G N -1.351 107.483 108.800 0.056 0.000 2.176 714 G HA2 -0.311 3.331 3.960 -0.531 0.000 0.253 714 G HA3 -0.311 3.331 3.960 -0.531 0.000 0.253 714 G C -0.157 174.736 174.900 -0.012 0.000 0.979 714 G CA 0.455 45.572 45.100 0.028 0.000 0.641 714 G HN 0.517 nan 8.290 nan 0.000 0.530 715 L N 1.038 122.275 121.223 0.023 0.000 2.264 715 L HA 0.813 4.834 4.340 -0.531 0.000 0.289 715 L C 0.070 177.010 176.870 0.116 0.000 1.044 715 L CA -0.892 53.961 54.840 0.021 0.000 0.807 715 L CB 1.222 43.309 42.059 0.047 0.000 1.192 715 L HN 0.195 nan 8.230 nan 0.000 0.425 716 K N 5.657 126.079 120.400 0.037 0.000 2.270 716 K HA 0.614 4.615 4.320 -0.531 0.000 0.255 716 K C -1.543 175.078 176.600 0.034 0.000 0.936 716 K CA -0.714 55.601 56.287 0.047 0.000 0.809 716 K CB 1.218 33.707 32.500 -0.018 0.000 1.131 716 K HN 0.556 nan 8.250 nan 0.000 0.427 717 I N 2.861 123.473 120.570 0.070 0.000 2.418 717 I HA 0.293 4.145 4.170 -0.531 0.000 0.287 717 I C 0.031 176.100 176.117 -0.080 0.000 1.008 717 I CA -0.528 60.779 61.300 0.013 0.000 1.104 717 I CB 0.936 38.984 38.000 0.080 0.000 1.264 717 I HN 0.807 nan 8.210 nan 0.000 0.438 718 E N 6.306 126.470 120.200 -0.059 0.000 2.191 718 E HA 0.707 4.738 4.350 -0.531 0.000 0.274 718 E C -1.696 174.937 176.600 0.055 0.000 0.948 718 E CA -0.501 55.858 56.400 -0.070 0.000 0.802 718 E CB 2.063 31.734 29.700 -0.049 0.000 1.137 718 E HN 0.296 nan 8.360 nan 0.000 0.397 719 F N 1.340 121.163 119.950 -0.212 0.000 2.458 719 F HA 0.591 5.373 4.527 0.424 0.000 0.336 719 F C 0.923 176.387 175.800 -0.559 0.000 1.114 719 F CA -1.038 56.710 58.000 -0.419 0.000 0.987 719 F CB 2.215 40.897 39.000 -0.530 0.000 1.130 719 F HN 0.557 nan 8.300 nan 0.000 0.458 720 T N 0.050 114.372 114.554 -0.388 0.000 2.918 720 T HA 0.845 4.877 4.350 -0.531 0.000 0.286 720 T C -0.963 173.439 174.700 -0.497 0.000 1.026 720 T CA -0.588 61.306 62.100 -0.343 0.000 1.031 720 T CB 1.601 70.402 68.868 -0.111 0.000 1.046 720 T HN 0.172 nan 8.240 nan 0.000 0.479 721 F N 0.094 120.089 119.950 0.075 0.000 2.565 721 F HA 0.690 4.881 4.527 -0.561 0.000 0.313 721 F C 0.199 176.026 175.800 0.045 0.000 1.091 721 F CA -0.936 57.106 58.000 0.070 0.000 0.915 721 F CB 2.316 41.384 39.000 0.113 0.000 1.208 721 F HN 0.490 nan 8.300 nan 0.000 0.453 722 E N 0.968 121.303 120.200 0.224 0.000 2.340 722 E HA 0.421 4.452 4.350 -0.531 0.000 0.273 722 E C -1.301 175.370 176.600 0.118 0.000 0.891 722 E CA -1.205 55.277 56.400 0.136 0.000 0.757 722 E CB 3.023 32.770 29.700 0.078 0.000 1.231 722 E HN 0.426 nan 8.360 nan 0.000 0.439 723 R N 0.404 120.951 120.500 0.079 0.000 2.410 723 R HA 0.251 4.273 4.340 -0.531 0.000 0.288 723 R C -0.073 176.254 176.300 0.045 0.000 1.051 723 R CA -0.152 55.983 56.100 0.059 0.000 1.021 723 R CB 1.015 31.335 30.300 0.034 0.000 1.032 723 R HN 0.431 nan 8.270 nan 0.000 0.481 724 S N 2.032 117.756 115.700 0.041 0.000 2.564 724 S HA 0.035 4.186 4.470 -0.531 0.000 0.278 724 S C 0.880 175.493 174.600 0.022 0.000 1.333 724 S CA -0.417 57.802 58.200 0.031 0.000 1.048 724 S CB 0.318 63.536 63.200 0.029 0.000 0.900 724 S HN 0.786 nan 8.310 nan 0.000 0.505 725 N N 3.450 122.161 118.700 0.017 0.000 2.353 725 N HA -0.014 4.408 4.740 -0.531 0.000 0.185 725 N C 0.943 176.459 175.510 0.010 0.000 1.098 725 N CA 0.351 53.408 53.050 0.012 0.000 0.872 725 N CB -0.361 38.132 38.487 0.010 0.000 0.970 725 N HN 0.523 nan 8.380 nan 0.000 0.467 726 T N 0.213 114.774 114.554 0.012 0.000 2.939 726 T HA 0.010 4.042 4.350 -0.531 0.000 0.254 726 T C 0.258 174.964 174.700 0.009 0.000 1.041 726 T CA 0.604 62.710 62.100 0.010 0.000 1.142 726 T CB -0.093 68.781 68.868 0.011 0.000 0.874 726 T HN 0.262 nan 8.240 nan 0.000 0.452 727 N N 0.738 119.445 118.700 0.012 0.000 2.549 727 N HA 0.288 4.710 4.740 -0.531 0.000 0.281 727 N C -2.740 172.779 175.510 0.014 0.000 1.084 727 N CA -2.080 50.977 53.050 0.011 0.000 0.862 727 N CB 2.140 40.634 38.487 0.012 0.000 1.333 727 N HN -0.163 nan 8.380 nan 0.000 0.523 728 P HA 0.010 nan 4.420 nan 0.000 0.226 728 P C 0.523 177.832 177.300 0.014 0.000 1.146 728 P CA 0.902 64.008 63.100 0.010 0.000 0.773 728 P CB 0.434 32.136 31.700 0.003 0.000 0.772 729 S N -1.415 114.293 115.700 0.014 0.000 2.558 729 S HA 0.074 4.225 4.470 -0.531 0.000 0.217 729 S C 0.759 175.379 174.600 0.033 0.000 0.975 729 S CA 0.092 58.301 58.200 0.015 0.000 0.912 729 S CB -0.109 63.091 63.200 -0.001 0.000 0.776 729 S HN -0.062 nan 8.310 nan 0.000 0.526 730 V N 2.394 122.330 119.914 0.037 0.000 2.427 730 V HA 0.359 4.160 4.120 -0.531 0.000 0.286 730 V C 0.036 176.172 176.094 0.069 0.000 1.034 730 V CA -0.362 61.970 62.300 0.053 0.000 0.893 730 V CB 1.604 33.452 31.823 0.042 0.000 0.982 730 V HN 0.094 nan 8.190 nan 0.000 0.452 731 T N 4.453 119.064 114.554 0.095 0.000 2.779 731 T HA 0.480 4.511 4.350 -0.531 0.000 0.280 731 T C -0.302 174.474 174.700 0.127 0.000 0.987 731 T CA -0.325 61.852 62.100 0.129 0.000 0.966 731 T CB 1.453 70.421 68.868 0.167 0.000 0.933 731 T HN 0.346 nan 8.240 nan 0.000 0.442 732 V N 5.517 125.501 119.914 0.117 0.000 2.383 732 V HA 0.436 4.237 4.120 -0.531 0.000 0.275 732 V C 0.034 176.165 176.094 0.062 0.000 1.036 732 V CA -0.656 61.685 62.300 0.068 0.000 0.889 732 V CB 0.664 32.512 31.823 0.041 0.000 0.985 732 V HN 0.772 nan 8.190 nan 0.000 0.459 733 I N 3.986 124.539 120.570 -0.028 0.000 2.378 733 I HA 0.384 4.235 4.170 -0.531 0.000 0.291 733 I C 0.224 176.180 176.117 -0.267 0.000 0.992 733 I CA -0.112 61.067 61.300 -0.202 0.000 1.154 733 I CB 1.865 39.678 38.000 -0.313 0.000 1.315 733 I HN 0.480 nan 8.210 nan 0.000 0.448 734 T N 7.255 121.639 114.554 -0.283 0.000 2.771 734 T HA 0.533 4.564 4.350 -0.531 0.000 0.281 734 T C -0.158 174.388 174.700 -0.257 0.000 0.982 734 T CA -0.366 61.599 62.100 -0.226 0.000 0.978 734 T CB 0.915 69.698 68.868 -0.141 0.000 0.930 734 T HN 0.484 nan 8.240 nan 0.000 0.447 735 I N 1.147 121.560 120.570 -0.262 0.000 2.437 735 I HA 0.645 4.497 4.170 -0.531 0.000 0.298 735 I C -0.667 175.368 176.117 -0.137 0.000 0.984 735 I CA -0.680 60.512 61.300 -0.180 0.000 1.214 735 I CB 1.326 39.094 38.000 -0.387 0.000 1.365 735 I HN 0.262 nan 8.210 nan 0.000 0.469 736 Q N 5.716 125.467 119.800 -0.082 0.000 2.320 736 Q HA 0.574 4.595 4.340 -0.531 0.000 0.268 736 Q C -1.028 174.907 176.000 -0.109 0.000 1.023 736 Q CA -0.599 55.146 55.803 -0.098 0.000 0.744 736 Q CB 2.083 30.776 28.738 -0.076 0.000 1.246 736 Q HN 0.902 nan 8.270 nan 0.000 0.462 737 A N 2.121 124.837 122.820 -0.174 0.000 2.292 737 A HA 0.761 4.762 4.320 -0.531 0.000 0.319 737 A C -0.046 177.394 177.584 -0.241 0.000 1.206 737 A CA -0.368 51.526 52.037 -0.237 0.000 0.835 737 A CB 0.702 19.425 19.000 -0.461 0.000 1.164 737 A HN 0.697 nan 8.150 nan 0.000 0.505 738 S N 1.646 117.236 115.700 -0.183 0.000 2.634 738 S HA 0.751 4.902 4.470 -0.531 0.000 0.296 738 S C -0.922 173.595 174.600 -0.139 0.000 1.104 738 S CA -0.873 57.238 58.200 -0.147 0.000 0.920 738 S CB 1.755 64.901 63.200 -0.090 0.000 1.111 738 S HN 0.742 nan 8.310 nan 0.000 0.493 739 N N 0.164 118.802 118.700 -0.103 0.000 2.519 739 N HA 0.307 4.728 4.740 -0.531 0.000 0.286 739 N C 0.013 175.523 175.510 -0.001 0.000 1.079 739 N CA -0.325 52.675 53.050 -0.083 0.000 0.878 739 N CB 1.933 40.356 38.487 -0.107 0.000 1.375 739 N HN 0.686 nan 8.380 nan 0.000 0.514 740 S N 0.749 116.454 115.700 0.008 0.000 2.575 740 S HA 0.055 4.207 4.470 -0.531 0.000 0.215 740 S C 0.983 175.640 174.600 0.095 0.000 0.966 740 S CA 0.142 58.362 58.200 0.033 0.000 0.911 740 S CB -0.582 62.615 63.200 -0.005 0.000 0.780 740 S HN 0.667 nan 8.310 nan 0.000 0.514 741 T N -0.000 114.639 114.554 0.142 0.000 2.814 741 T HA 0.363 4.394 4.350 -0.531 0.000 0.284 741 T C 0.639 175.528 174.700 0.315 0.000 0.998 741 T CA -0.569 61.663 62.100 0.220 0.000 0.935 741 T CB 0.647 69.688 68.868 0.287 0.000 1.167 741 T HN 0.224 nan 8.240 nan 0.000 0.545 742 E N -0.371 119.998 120.200 0.281 0.000 2.478 742 E HA 0.262 4.294 4.350 -0.531 0.000 0.194 742 E C -0.159 176.475 176.600 0.056 0.000 1.045 742 E CA 0.115 56.637 56.400 0.203 0.000 0.868 742 E CB 0.012 29.815 29.700 0.171 0.000 0.885 742 E HN 0.423 nan 8.360 nan 0.000 0.505 743 L N 1.190 122.504 121.223 0.152 0.000 2.381 743 L HA 0.309 4.330 4.340 -0.531 0.000 0.268 743 L C -0.435 176.569 176.870 0.223 0.000 0.997 743 L CA -1.193 53.717 54.840 0.117 0.000 0.818 743 L CB 1.970 44.037 42.059 0.014 0.000 1.310 743 L HN -0.164 nan 8.230 nan 0.000 0.416 744 D N 2.285 122.764 120.400 0.131 0.000 2.400 744 D HA 0.230 4.552 4.640 -0.531 0.000 0.238 744 D C -0.250 176.183 176.300 0.223 0.000 1.157 744 D CA 0.586 54.659 54.000 0.120 0.000 0.889 744 D CB 0.875 41.714 40.800 0.065 0.000 1.199 744 D HN 0.284 nan 8.370 nan 0.000 0.436 745 M N 1.386 121.054 119.600 0.113 0.000 2.066 745 M HA 0.215 4.377 4.480 -0.531 0.000 0.340 745 M C 0.200 176.609 176.300 0.182 0.000 1.053 745 M CA -0.541 54.855 55.300 0.161 0.000 0.983 745 M CB 1.370 33.889 32.600 -0.135 0.000 1.520 745 M HN 0.289 nan 8.290 nan 0.000 0.428 746 T N -2.194 112.509 114.554 0.249 0.000 2.948 746 T HA 0.409 4.440 4.350 -0.531 0.000 0.285 746 T C 0.101 174.940 174.700 0.232 0.000 1.019 746 T CA -0.828 61.389 62.100 0.194 0.000 1.013 746 T CB 1.086 70.036 68.868 0.136 0.000 1.117 746 T HN 0.716 nan 8.240 nan 0.000 0.533 747 D N -0.362 120.142 120.400 0.174 0.000 2.701 747 D HA -0.177 4.145 4.640 -0.531 0.000 0.235 747 D C -0.679 175.733 176.300 0.187 0.000 1.155 747 D CA 0.598 54.686 54.000 0.147 0.000 0.649 747 D CB -1.470 39.389 40.800 0.098 0.000 1.050 747 D HN 0.596 nan 8.370 nan 0.000 0.425 748 F N 0.541 120.549 119.950 0.097 0.000 2.467 748 F HA 0.312 4.510 4.527 -0.549 0.000 0.362 748 F C 0.128 175.985 175.800 0.095 0.000 1.090 748 F CA -0.266 57.799 58.000 0.108 0.000 1.202 748 F CB 0.726 39.746 39.000 0.034 0.000 1.113 748 F HN -0.181 nan 8.300 nan 0.000 0.541 749 V N 8.287 127.912 119.914 -0.481 0.000 2.483 749 V HA 0.262 4.064 4.120 -0.531 0.000 0.297 749 V C -0.826 175.012 176.094 -0.426 0.000 1.027 749 V CA -0.931 61.204 62.300 -0.276 0.000 0.855 749 V CB 1.435 33.177 31.823 -0.136 0.000 0.995 749 V HN 0.638 nan 8.190 nan 0.000 0.424 750 F N 4.473 124.277 119.950 -0.244 0.000 2.408 750 F HA 0.669 4.771 4.527 -0.708 0.000 0.344 750 F C 0.077 175.846 175.800 -0.052 0.000 1.112 750 F CA 0.135 58.071 58.000 -0.108 0.000 1.096 750 F CB 1.194 40.266 39.000 0.120 0.000 1.129 750 F HN 0.507 nan 8.300 nan 0.000 0.486 751 Q N 4.874 124.274 119.800 -0.668 0.000 2.305 751 Q HA 0.721 4.743 4.340 -0.531 0.000 0.271 751 Q C -1.311 174.300 176.000 -0.649 0.000 1.046 751 Q CA -1.168 54.364 55.803 -0.452 0.000 0.798 751 Q CB 2.256 30.852 28.738 -0.235 0.000 1.286 751 Q HN 0.827 nan 8.270 nan 0.000 0.435 752 A N 1.320 123.926 122.820 -0.357 0.000 2.322 752 A HA 0.986 4.988 4.320 -0.531 0.000 0.327 752 A C -1.267 176.271 177.584 -0.077 0.000 1.134 752 A CA -0.430 51.491 52.037 -0.193 0.000 0.831 752 A CB 1.549 20.589 19.000 0.066 0.000 1.288 752 A HN 0.703 nan 8.150 nan 0.000 0.472 753 A N 0.126 122.920 122.820 -0.045 0.000 2.488 753 A HA 0.691 4.692 4.320 -0.531 0.000 0.298 753 A C -0.537 177.023 177.584 -0.040 0.000 1.044 753 A CA 0.003 52.020 52.037 -0.034 0.000 0.693 753 A CB 1.077 20.054 19.000 -0.040 0.000 1.272 753 A HN 2.218 nan 8.150 nan 0.000 0.402 754 V N -0.445 119.436 119.914 -0.055 0.000 3.046 754 V HA 0.882 4.684 4.120 -0.531 0.000 0.316 754 V C -2.801 173.239 176.094 -0.090 0.000 1.104 754 V CA -2.394 59.814 62.300 -0.153 0.000 1.006 754 V CB 0.904 32.587 31.823 -0.234 0.000 1.058 754 V HN 0.688 nan 8.190 nan 0.000 0.440 755 P HA 0.259 nan 4.420 nan 0.000 0.271 755 P C 0.963 178.386 177.300 0.205 0.000 1.233 755 P CA -0.365 62.765 63.100 0.051 0.000 0.789 755 P CB 0.430 32.170 31.700 0.066 0.000 0.951 756 K N -0.427 120.055 120.400 0.136 0.000 2.160 756 K HA -0.121 3.881 4.320 -0.531 0.000 0.206 756 K C 1.816 178.479 176.600 0.106 0.000 1.047 756 K CA 2.152 58.501 56.287 0.104 0.000 0.930 756 K CB -1.722 30.811 32.500 0.054 0.000 0.720 756 K HN 0.863 nan 8.250 nan 0.000 0.450 757 T N -2.082 112.544 114.554 0.120 0.000 3.148 757 T HA 0.197 4.229 4.350 -0.531 0.000 0.253 757 T C 0.421 175.010 174.700 -0.185 0.000 1.134 757 T CA -0.119 61.937 62.100 -0.073 0.000 1.051 757 T CB -0.446 68.311 68.868 -0.185 0.000 0.959 757 T HN 0.097 nan 8.240 nan 0.000 0.525 758 F N 1.541 121.473 119.950 -0.029 0.000 2.432 758 F HA 0.658 4.882 4.527 -0.505 0.000 0.329 758 F C 0.494 176.285 175.800 -0.016 0.000 1.076 758 F CA -1.142 56.841 58.000 -0.027 0.000 1.018 758 F CB 1.251 40.225 39.000 -0.043 0.000 1.201 758 F HN -0.110 nan 8.300 nan 0.000 0.489 759 Q N 1.944 121.847 119.800 0.172 0.000 2.377 759 Q HA 0.621 4.643 4.340 -0.531 0.000 0.271 759 Q C -1.531 174.531 176.000 0.104 0.000 1.077 759 Q CA -1.004 54.862 55.803 0.105 0.000 0.820 759 Q CB 3.102 31.875 28.738 0.058 0.000 1.347 759 Q HN 0.637 nan 8.270 nan 0.000 0.444 760 L N 1.038 122.305 121.223 0.074 0.000 2.386 760 L HA 0.473 4.494 4.340 -0.531 0.000 0.271 760 L C -1.246 175.653 176.870 0.049 0.000 0.993 760 L CA -0.159 54.718 54.840 0.063 0.000 0.819 760 L CB 2.151 44.242 42.059 0.054 0.000 1.294 760 L HN 0.641 nan 8.230 nan 0.000 0.414 761 Q N 3.383 123.211 119.800 0.047 0.000 2.310 761 Q HA 0.423 4.444 4.340 -0.531 0.000 0.270 761 Q C -1.490 174.535 176.000 0.042 0.000 1.025 761 Q CA -0.498 55.329 55.803 0.039 0.000 0.772 761 Q CB 1.553 30.310 28.738 0.032 0.000 1.253 761 Q HN 0.713 nan 8.270 nan 0.000 0.450 762 E N 4.459 124.687 120.200 0.048 0.000 2.134 762 E HA 0.329 4.360 4.350 -0.531 0.000 0.278 762 E C -0.514 176.112 176.600 0.043 0.000 0.959 762 E CA -0.347 56.089 56.400 0.060 0.000 0.783 762 E CB 1.520 31.274 29.700 0.091 0.000 1.095 762 E HN 0.531 nan 8.360 nan 0.000 0.399 763 L N 1.260 122.501 121.223 0.030 0.000 2.448 763 L HA 0.307 4.329 4.340 -0.531 0.000 0.258 763 L C 0.534 177.420 176.870 0.027 0.000 1.104 763 L CA -0.768 54.084 54.840 0.021 0.000 0.800 763 L CB 1.024 43.087 42.059 0.007 0.000 1.241 763 L HN 0.430 nan 8.230 nan 0.000 0.472 764 S N 1.250 116.963 115.700 0.022 0.000 2.549 764 S HA 0.208 4.359 4.470 -0.531 0.000 0.279 764 S C -2.096 172.518 174.600 0.023 0.000 1.321 764 S CA -0.886 57.330 58.200 0.028 0.000 1.054 764 S CB 0.423 63.636 63.200 0.022 0.000 0.899 764 S HN 0.371 nan 8.310 nan 0.000 0.497 765 P HA 0.189 nan 4.420 nan 0.000 0.274 765 P C 0.547 177.859 177.300 0.020 0.000 1.256 765 P CA -0.478 62.643 63.100 0.034 0.000 0.795 765 P CB 0.595 32.344 31.700 0.083 0.000 1.038 766 S N -0.818 114.883 115.700 0.003 0.000 2.461 766 S HA 0.081 4.233 4.470 -0.531 0.000 0.228 766 S C 0.833 175.435 174.600 0.004 0.000 1.005 766 S CA 0.704 58.901 58.200 -0.004 0.000 0.942 766 S CB -0.562 62.624 63.200 -0.022 0.000 0.776 766 S HN 0.818 nan 8.310 nan 0.000 0.514 767 S N -0.830 114.879 115.700 0.016 0.000 2.655 767 S HA 0.532 4.683 4.470 -0.531 0.000 0.266 767 S C -0.497 174.140 174.600 0.061 0.000 1.149 767 S CA -0.287 57.928 58.200 0.024 0.000 0.818 767 S CB 0.763 63.964 63.200 0.001 0.000 1.130 767 S HN 0.056 nan 8.310 nan 0.000 0.476 768 S N 0.044 115.788 115.700 0.074 0.000 2.593 768 S HA 0.434 4.586 4.470 -0.531 0.000 0.236 768 S C -0.597 174.082 174.600 0.131 0.000 0.991 768 S CA -0.142 58.140 58.200 0.135 0.000 0.963 768 S CB 0.343 63.614 63.200 0.119 0.000 0.865 768 S HN 0.690 nan 8.310 nan 0.000 0.488 769 V N 2.187 122.130 119.914 0.049 0.000 2.531 769 V HA 0.429 4.230 4.120 -0.531 0.000 0.301 769 V C -0.457 175.587 176.094 -0.083 0.000 1.034 769 V CA -0.791 61.518 62.300 0.015 0.000 0.865 769 V CB 1.867 33.700 31.823 0.016 0.000 0.995 769 V HN 0.086 nan 8.190 nan 0.000 0.424 770 V N 6.719 126.542 119.914 -0.151 0.000 2.334 770 V HA 0.350 4.152 4.120 -0.531 0.000 0.267 770 V C -2.279 173.744 176.094 -0.117 0.000 1.040 770 V CA -1.915 60.247 62.300 -0.231 0.000 0.866 770 V CB 1.060 32.629 31.823 -0.424 0.000 1.019 770 V HN 0.701 nan 8.190 nan 0.000 0.468 771 P HA 0.323 nan 4.420 nan 0.000 0.274 771 P C 0.005 177.303 177.300 -0.003 0.000 1.231 771 P CA -0.113 62.968 63.100 -0.031 0.000 0.790 771 P CB 0.752 32.437 31.700 -0.025 0.000 0.951 772 A N 2.556 125.386 122.820 0.016 0.000 2.429 772 A HA 0.221 4.222 4.320 -0.531 0.000 0.242 772 A C 0.492 178.193 177.584 0.196 0.000 1.088 772 A CA -0.091 51.992 52.037 0.076 0.000 0.784 772 A CB -1.245 17.737 19.000 -0.029 0.000 1.038 772 A HN 0.722 nan 8.150 nan 0.000 0.501 773 F N -0.775 119.175 119.950 0.000 0.000 3.069 773 F HA -0.325 3.882 4.527 -0.533 0.000 0.285 773 F C 0.827 176.615 175.800 -0.020 0.000 0.827 773 F CA 0.936 58.932 58.000 -0.007 0.000 1.108 773 F CB -1.691 37.307 39.000 -0.003 0.000 1.252 773 F HN 0.892 nan 8.300 nan 0.000 0.483 774 N N -1.127 117.651 118.700 0.129 0.000 2.754 774 N HA -0.215 4.207 4.740 -0.531 0.000 0.248 774 N C 0.776 176.310 175.510 0.040 0.000 1.093 774 N CA 0.692 53.767 53.050 0.041 0.000 0.699 774 N CB -0.791 37.700 38.487 0.008 0.000 1.016 774 N HN 0.588 nan 8.380 nan 0.000 0.552 775 T N -3.796 110.790 114.554 0.054 0.000 3.129 775 T HA 0.433 4.464 4.350 -0.531 0.000 0.251 775 T C 0.991 175.693 174.700 0.003 0.000 1.117 775 T CA 0.612 62.735 62.100 0.037 0.000 1.034 775 T CB 0.757 69.653 68.868 0.046 0.000 0.968 775 T HN 0.523 nan 8.240 nan 0.000 0.526 776 G N 0.347 109.137 108.800 -0.017 0.000 2.490 776 G HA2 0.530 4.171 3.960 -0.531 0.000 0.308 776 G HA3 0.530 4.171 3.960 -0.531 0.000 0.308 776 G C -1.185 173.679 174.900 -0.061 0.000 1.286 776 G CA -0.193 44.886 45.100 -0.035 0.000 0.825 776 G HN 0.682 nan 8.290 nan 0.000 0.479 777 T N -2.161 112.347 114.554 -0.076 0.000 2.864 777 T HA 0.717 4.749 4.350 -0.531 0.000 0.299 777 T C -0.598 174.026 174.700 -0.126 0.000 1.166 777 T CA -0.689 61.343 62.100 -0.114 0.000 1.007 777 T CB 1.688 70.494 68.868 -0.103 0.000 1.219 777 T HN 0.582 nan 8.240 nan 0.000 0.506 778 I N 1.865 122.323 120.570 -0.186 0.000 2.395 778 I HA 0.357 4.208 4.170 -0.531 0.000 0.289 778 I C 0.128 176.167 176.117 -0.130 0.000 1.023 778 I CA -0.434 60.771 61.300 -0.158 0.000 1.350 778 I CB 1.458 39.323 38.000 -0.225 0.000 1.409 778 I HN 0.708 nan 8.210 nan 0.000 0.507 779 T N 6.358 120.858 114.554 -0.090 0.000 2.792 779 T HA 0.387 4.419 4.350 -0.531 0.000 0.280 779 T C -0.615 174.037 174.700 -0.080 0.000 0.990 779 T CA -0.600 61.447 62.100 -0.090 0.000 0.960 779 T CB 1.444 70.270 68.868 -0.070 0.000 0.939 779 T HN 0.553 nan 8.240 nan 0.000 0.439 780 Q N 2.587 122.316 119.800 -0.117 0.000 2.289 780 Q HA 0.585 4.606 4.340 -0.531 0.000 0.270 780 Q C -1.746 174.166 176.000 -0.147 0.000 1.038 780 Q CA -0.667 55.072 55.803 -0.106 0.000 0.812 780 Q CB 1.845 30.532 28.738 -0.085 0.000 1.300 780 Q HN 0.463 nan 8.270 nan 0.000 0.427 781 V N 5.593 125.450 119.914 -0.094 0.000 2.439 781 V HA 0.492 4.294 4.120 -0.531 0.000 0.282 781 V C 0.041 176.090 176.094 -0.075 0.000 1.039 781 V CA -0.418 61.824 62.300 -0.096 0.000 0.913 781 V CB 1.121 32.910 31.823 -0.055 0.000 0.983 781 V HN 0.691 nan 8.190 nan 0.000 0.460 782 I N 1.913 122.424 120.570 -0.097 0.000 2.545 782 I HA 0.688 4.539 4.170 -0.531 0.000 0.292 782 I C -0.656 175.448 176.117 -0.021 0.000 1.040 782 I CA -0.904 60.374 61.300 -0.038 0.000 1.068 782 I CB 2.055 40.048 38.000 -0.012 0.000 1.251 782 I HN 0.393 nan 8.210 nan 0.000 0.424 783 K N 4.675 125.084 120.400 0.014 0.000 2.164 783 K HA 0.740 4.741 4.320 -0.531 0.000 0.258 783 K C -1.231 175.402 176.600 0.054 0.000 0.951 783 K CA -0.932 55.375 56.287 0.034 0.000 0.844 783 K CB 2.927 35.447 32.500 0.033 0.000 1.099 783 K HN 0.457 nan 8.250 nan 0.000 0.435 784 V N 3.678 123.637 119.914 0.075 0.000 2.487 784 V HA 0.262 4.064 4.120 -0.531 0.000 0.298 784 V C -0.972 175.191 176.094 0.115 0.000 1.028 784 V CA -0.976 61.387 62.300 0.105 0.000 0.860 784 V CB 1.544 33.435 31.823 0.114 0.000 0.991 784 V HN 0.530 nan 8.190 nan 0.000 0.427 785 L N 5.040 126.330 121.223 0.112 0.000 2.272 785 L HA 0.639 4.660 4.340 -0.531 0.000 0.289 785 L C -0.215 176.682 176.870 0.046 0.000 1.032 785 L CA 0.269 55.150 54.840 0.067 0.000 0.810 785 L CB 1.093 43.176 42.059 0.039 0.000 1.205 785 L HN 0.669 nan 8.230 nan 0.000 0.422 786 N N 6.104 124.799 118.700 -0.009 0.000 2.750 786 N HA 0.425 4.847 4.740 -0.531 0.000 0.253 786 N C -2.323 173.100 175.510 -0.145 0.000 1.408 786 N CA -1.756 51.193 53.050 -0.167 0.000 0.780 786 N CB 1.214 39.695 38.487 -0.010 0.000 1.191 786 N HN 0.305 nan 8.380 nan 0.000 0.511 787 P HA -0.063 nan 4.420 nan 0.000 0.217 787 P C 0.618 177.857 177.300 -0.102 0.000 1.151 787 P CA 1.182 64.224 63.100 -0.098 0.000 0.828 787 P CB 0.403 32.049 31.700 -0.089 0.000 0.788 788 Q N -0.384 119.317 119.800 -0.165 0.000 2.444 788 Q HA 0.051 4.073 4.340 -0.531 0.000 0.206 788 Q C 0.095 176.045 176.000 -0.085 0.000 0.948 788 Q CA 0.065 55.790 55.803 -0.129 0.000 0.946 788 Q CB -0.287 28.352 28.738 -0.165 0.000 1.027 788 Q HN 0.213 nan 8.270 nan 0.000 0.513 789 K N 1.181 121.544 120.400 -0.062 0.000 3.035 789 K HA -0.172 3.830 4.320 -0.531 0.000 0.262 789 K C -0.515 176.162 176.600 0.129 0.000 1.024 789 K CA 0.362 56.698 56.287 0.082 0.000 0.748 789 K CB -0.767 31.800 32.500 0.111 0.000 1.247 789 K HN 0.336 nan 8.250 nan 0.000 0.482 790 Q N 0.830 120.593 119.800 -0.062 0.000 2.417 790 Q HA 0.030 4.052 4.340 -0.531 0.000 0.241 790 Q C 0.422 176.307 176.000 -0.193 0.000 1.008 790 Q CA 0.084 55.837 55.803 -0.083 0.000 0.901 790 Q CB 0.657 29.329 28.738 -0.111 0.000 1.259 790 Q HN 0.328 nan 8.270 nan 0.000 0.489 791 Q N 1.408 120.816 119.800 -0.653 0.000 2.274 791 Q HA 0.068 4.090 4.340 -0.531 0.000 0.280 791 Q C -0.790 174.771 176.000 -0.731 0.000 1.047 791 Q CA -0.295 54.605 55.803 -1.507 0.000 0.907 791 Q CB 0.378 28.465 28.738 -1.086 0.000 1.171 791 Q HN 0.398 nan 8.270 nan 0.000 0.381 792 L N 5.554 126.264 121.223 -0.854 0.000 2.380 792 L HA 0.327 4.348 4.340 -0.531 0.000 0.273 792 L C -0.576 175.887 176.870 -0.677 0.000 1.138 792 L CA 0.654 55.098 54.840 -0.660 0.000 0.832 792 L CB 0.525 42.204 42.059 -0.633 0.000 1.124 792 L HN 0.864 nan 8.230 nan 0.000 0.454 793 R N 5.027 125.129 120.500 -0.663 0.000 2.692 793 R HA 0.768 4.789 4.340 -0.531 0.000 0.269 793 R C -1.570 174.629 176.300 -0.168 0.000 1.030 793 R CA -0.962 55.025 56.100 -0.188 0.000 0.882 793 R CB 1.479 31.709 30.300 -0.116 0.000 1.250 793 R HN 0.706 nan 8.270 nan 0.000 0.465 794 M N 1.343 121.033 119.600 0.150 0.000 2.471 794 M HA 0.422 4.583 4.480 -0.531 0.000 0.284 794 M C -1.921 174.464 176.300 0.142 0.000 1.203 794 M CA -0.763 54.619 55.300 0.136 0.000 0.915 794 M CB 2.939 35.734 32.600 0.324 0.000 1.734 794 M HN 0.843 nan 8.290 nan 0.000 0.485 795 R N 4.354 124.892 120.500 0.063 0.000 2.387 795 R HA 0.738 4.760 4.340 -0.531 0.000 0.314 795 R C -1.060 175.234 176.300 -0.009 0.000 0.958 795 R CA -0.526 55.594 56.100 0.033 0.000 0.846 795 R CB 1.073 31.370 30.300 -0.004 0.000 1.147 795 R HN 0.750 nan 8.270 nan 0.000 0.447 796 I N -0.003 120.552 120.570 -0.024 0.000 2.648 796 I HA 0.579 4.430 4.170 -0.531 0.000 0.304 796 I C -1.088 174.904 176.117 -0.209 0.000 1.009 796 I CA -0.900 60.291 61.300 -0.182 0.000 1.114 796 I CB 1.982 39.917 38.000 -0.109 0.000 1.293 796 I HN 0.502 nan 8.210 nan 0.000 0.449 797 K N 6.104 126.302 120.400 -0.335 0.000 2.471 797 K HA 0.643 4.644 4.320 -0.531 0.000 0.252 797 K C -1.977 174.442 176.600 -0.302 0.000 0.938 797 K CA -0.660 55.478 56.287 -0.248 0.000 0.796 797 K CB 1.912 34.293 32.500 -0.198 0.000 1.161 797 K HN 0.797 nan 8.250 nan 0.000 0.425 798 L N 3.273 124.356 121.223 -0.232 0.000 2.333 798 L HA 0.506 4.528 4.340 -0.531 0.000 0.280 798 L C -0.756 176.024 176.870 -0.149 0.000 1.004 798 L CA -0.791 53.910 54.840 -0.232 0.000 0.820 798 L CB 2.214 44.174 42.059 -0.166 0.000 1.247 798 L HN 0.660 nan 8.230 nan 0.000 0.416 799 T N 2.189 116.613 114.554 -0.217 0.000 2.928 799 T HA 0.710 4.741 4.350 -0.531 0.000 0.296 799 T C -1.240 173.434 174.700 -0.043 0.000 1.000 799 T CA -0.628 61.383 62.100 -0.148 0.000 0.989 799 T CB 1.409 70.187 68.868 -0.149 0.000 1.005 799 T HN 0.554 nan 8.240 nan 0.000 0.442 800 Y N 0.161 120.407 120.300 -0.090 0.000 2.741 800 Y HA 0.589 4.820 4.550 -0.533 0.000 0.339 800 Y C -1.547 174.395 175.900 0.070 0.000 1.226 800 Y CA -1.428 56.685 58.100 0.021 0.000 1.072 800 Y CB 0.910 39.471 38.460 0.169 0.000 1.331 800 Y HN 0.497 nan 8.280 nan 0.000 0.453 801 N N 0.827 119.683 118.700 0.260 0.000 2.399 801 N HA 0.423 4.844 4.740 -0.531 0.000 0.295 801 N C -1.859 173.868 175.510 0.361 0.000 1.048 801 N CA -0.849 52.306 53.050 0.176 0.000 0.886 801 N CB 1.236 39.803 38.487 0.133 0.000 1.185 801 N HN 0.699 nan 8.380 nan 0.000 0.487 802 H N 1.543 120.693 119.070 0.133 0.000 3.029 802 H HA 0.134 4.374 4.556 -0.527 0.000 0.358 802 H C -0.770 174.611 175.328 0.090 0.000 1.129 802 H CA -0.574 55.576 56.048 0.170 0.000 1.230 802 H CB 0.801 30.742 29.762 0.299 0.000 1.827 802 H HN 0.607 nan 8.280 nan 0.000 0.530 803 K N 2.822 123.102 120.400 -0.200 0.000 3.016 803 K HA -0.254 3.748 4.320 -0.531 0.000 0.262 803 K C 0.866 177.426 176.600 -0.067 0.000 1.043 803 K CA 0.925 57.090 56.287 -0.204 0.000 0.761 803 K CB -1.528 30.806 32.500 -0.276 0.000 1.230 803 K HN 1.079 nan 8.250 nan 0.000 0.485 804 G N -1.262 107.528 108.800 -0.016 0.000 2.241 804 G HA2 -0.322 3.319 3.960 -0.531 0.000 0.244 804 G HA3 -0.322 3.319 3.960 -0.531 0.000 0.244 804 G C 0.127 175.032 174.900 0.008 0.000 0.998 804 G CA 0.337 45.437 45.100 0.000 0.000 0.621 804 G HN 0.382 nan 8.290 nan 0.000 0.519 805 S N 0.450 116.157 115.700 0.011 0.000 2.608 805 S HA 0.758 4.910 4.470 -0.531 0.000 0.291 805 S C 0.466 175.057 174.600 -0.016 0.000 1.146 805 S CA 0.173 58.372 58.200 -0.002 0.000 1.043 805 S CB 1.785 64.981 63.200 -0.007 0.000 1.037 805 S HN 1.531 nan 8.310 nan 0.000 0.520 806 A N 3.858 126.654 122.820 -0.040 0.000 2.451 806 A HA 0.506 4.507 4.320 -0.531 0.000 0.266 806 A C -0.079 177.417 177.584 -0.146 0.000 1.119 806 A CA -0.104 51.885 52.037 -0.080 0.000 0.786 806 A CB -0.264 18.700 19.000 -0.061 0.000 1.061 806 A HN 0.658 nan 8.150 nan 0.000 0.503 807 M N 1.829 121.252 119.600 -0.294 0.000 2.508 807 M HA 0.534 4.696 4.480 -0.531 0.000 0.327 807 M C -0.315 175.735 176.300 -0.417 0.000 1.160 807 M CA -0.198 54.843 55.300 -0.431 0.000 0.980 807 M CB 1.490 33.572 32.600 -0.862 0.000 1.693 807 M HN 0.867 nan 8.290 nan 0.000 0.452 808 Q N 1.291 120.941 119.800 -0.250 0.000 2.320 808 Q HA 0.484 4.505 4.340 -0.531 0.000 0.272 808 Q C -2.211 173.743 176.000 -0.076 0.000 1.023 808 Q CA -0.433 55.271 55.803 -0.164 0.000 0.855 808 Q CB 2.726 31.390 28.738 -0.123 0.000 1.367 808 Q HN 0.690 nan 8.270 nan 0.000 0.406 809 D N 2.546 122.920 120.400 -0.042 0.000 2.857 809 D HA 0.466 4.787 4.640 -0.531 0.000 0.227 809 D C -1.542 174.744 176.300 -0.024 0.000 1.192 809 D CA -0.335 53.677 54.000 0.019 0.000 0.857 809 D CB 1.691 42.576 40.800 0.141 0.000 1.645 809 D HN 0.430 nan 8.370 nan 0.000 0.482 810 L N 1.707 122.935 121.223 0.008 0.000 2.334 810 L HA 0.927 4.949 4.340 -0.531 0.000 0.276 810 L C -0.209 176.693 176.870 0.054 0.000 1.014 810 L CA -0.761 54.073 54.840 -0.009 0.000 0.815 810 L CB 1.085 43.134 42.059 -0.017 0.000 1.268 810 L HN 0.618 nan 8.230 nan 0.000 0.428 811 A N 2.783 125.636 122.820 0.056 0.000 2.606 811 A HA 0.668 4.670 4.320 -0.531 0.000 0.293 811 A C -1.051 176.582 177.584 0.083 0.000 1.082 811 A CA -0.652 51.453 52.037 0.114 0.000 0.685 811 A CB 1.900 21.061 19.000 0.267 0.000 1.284 811 A HN 0.705 nan 8.150 nan 0.000 0.408 812 E N 0.021 120.268 120.200 0.079 0.000 2.214 812 E HA 0.557 4.589 4.350 -0.531 0.000 0.274 812 E C -1.236 175.412 176.600 0.079 0.000 0.977 812 E CA -0.826 55.619 56.400 0.074 0.000 0.827 812 E CB 2.239 31.971 29.700 0.053 0.000 1.130 812 E HN 0.325 nan 8.360 nan 0.000 0.394 813 V N 3.323 123.307 119.914 0.116 0.000 2.325 813 V HA 0.204 4.006 4.120 -0.531 0.000 0.280 813 V C -0.065 176.129 176.094 0.167 0.000 1.016 813 V CA -0.666 61.675 62.300 0.067 0.000 0.818 813 V CB 0.870 32.717 31.823 0.040 0.000 1.019 813 V HN 0.623 nan 8.190 nan 0.000 0.434 814 N N 3.420 122.173 118.700 0.088 0.000 2.238 814 N HA 0.067 4.488 4.740 -0.531 0.000 0.235 814 N C 0.591 176.175 175.510 0.123 0.000 1.209 814 N CA 0.015 53.149 53.050 0.140 0.000 0.879 814 N CB 0.662 39.195 38.487 0.075 0.000 1.136 814 N HN 0.782 nan 8.380 nan 0.000 0.517 815 N N 0.146 118.870 118.700 0.041 0.000 2.338 815 N HA 0.062 4.484 4.740 -0.531 0.000 0.251 815 N C -0.384 175.157 175.510 0.053 0.000 1.199 815 N CA -0.425 52.643 53.050 0.030 0.000 0.879 815 N CB -0.640 37.829 38.487 -0.031 0.000 1.159 815 N HN -0.105 nan 8.380 nan 0.000 0.514 816 F N 2.324 122.374 119.950 0.167 0.000 2.518 816 F HA 0.260 4.343 4.527 -0.739 0.000 0.359 816 F C -1.394 174.513 175.800 0.179 0.000 1.118 816 F CA -1.357 56.761 58.000 0.198 0.000 1.287 816 F CB 0.341 39.473 39.000 0.220 0.000 1.132 816 F HN 0.006 nan 8.300 nan 0.000 0.587 817 P HA 0.114 nan 4.420 nan 0.000 0.275 817 P C -2.355 174.957 177.300 0.020 0.000 1.227 817 P CA -1.529 61.621 63.100 0.083 0.000 0.781 817 P CB 0.675 32.349 31.700 -0.043 0.000 0.906 818 P HA -0.195 nan 4.420 nan 0.000 0.217 818 P C 1.581 178.343 177.300 -0.896 0.000 1.151 818 P CA 1.815 64.505 63.100 -0.683 0.000 0.849 818 P CB -0.145 31.320 31.700 -0.392 0.000 0.787 819 Q N -0.658 118.872 119.800 -0.450 0.000 2.291 819 Q HA -0.112 3.909 4.340 -0.531 0.000 0.206 819 Q C 2.052 177.863 176.000 -0.314 0.000 0.976 819 Q CA 1.661 57.262 55.803 -0.338 0.000 0.875 819 Q CB -0.487 28.137 28.738 -0.191 0.000 0.927 819 Q HN 0.372 nan 8.270 nan 0.000 0.450 820 S N -0.365 115.127 115.700 -0.346 0.000 2.561 820 S HA -0.055 4.096 4.470 -0.531 0.000 0.225 820 S C 1.224 175.823 174.600 -0.002 0.000 0.977 820 S CA 0.290 58.343 58.200 -0.246 0.000 0.926 820 S CB -0.261 62.650 63.200 -0.481 0.000 0.769 820 S HN 0.688 nan 8.310 nan 0.000 0.533 821 W N -0.481 120.778 121.300 -0.068 0.000 2.340 821 W HA 0.426 4.758 4.660 -0.547 0.000 0.250 821 W C 0.156 176.668 176.519 -0.012 0.000 0.952 821 W CA -0.591 56.740 57.345 -0.023 0.000 1.219 821 W CB -0.281 29.178 29.460 -0.002 0.000 0.921 821 W HN 0.181 nan 8.180 nan 0.000 0.603 822 Q N 0.000 119.515 119.800 -0.474 0.000 2.315 822 Q HA 0.000 4.021 4.340 -0.531 0.000 0.214 822 Q CA 0.000 55.590 55.803 -0.355 0.000 1.022 822 Q CB 0.000 28.386 28.738 -0.587 0.000 1.108 822 Q HN 0.000 nan 8.270 nan 0.000 0.481