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 6msf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.069 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 S N -0.570 115.181 115.700 0.086 0.000 2.639 2 S HA 0.370 4.840 4.470 0.000 0.000 0.319 2 S C -0.621 174.063 174.600 0.140 0.000 0.991 2 S CA 0.308 58.580 58.200 0.120 0.000 0.858 2 S CB 0.364 63.640 63.200 0.127 0.000 1.068 2 S HN 1.877 nan 8.310 nan 0.000 0.458 3 N N 3.118 121.912 118.700 0.156 0.000 2.336 3 N HA 0.104 4.844 4.740 0.000 0.000 0.189 3 N C 0.007 175.691 175.510 0.290 0.000 1.113 3 N CA -0.088 53.062 53.050 0.167 0.000 0.858 3 N CB -0.142 38.413 38.487 0.113 0.000 0.970 3 N HN 0.427 nan 8.380 nan 0.000 0.471 4 F N 3.319 123.321 119.950 0.086 0.000 2.661 4 F HA 0.307 4.834 4.527 0.000 0.000 0.356 4 F C 0.317 176.178 175.800 0.102 0.000 1.244 4 F CA -1.103 56.921 58.000 0.041 0.000 1.290 4 F CB -1.110 37.804 39.000 -0.143 0.000 1.677 4 F HN 0.018 nan 8.300 nan 0.000 0.649 5 T N 0.772 115.637 114.554 0.519 0.000 2.940 5 T HA 0.425 4.775 4.350 0.000 0.000 0.288 5 T C -0.309 174.734 174.700 0.570 0.000 1.045 5 T CA -0.946 61.368 62.100 0.358 0.000 1.018 5 T CB 2.076 71.096 68.868 0.253 0.000 1.151 5 T HN 0.505 nan 8.240 nan 0.000 0.529 6 Q N 0.626 120.638 119.800 0.353 0.000 2.312 6 Q HA 0.559 4.899 4.340 0.000 0.000 0.236 6 Q C -1.236 174.980 176.000 0.359 0.000 0.965 6 Q CA -0.803 55.203 55.803 0.339 0.000 0.894 6 Q CB 0.633 29.450 28.738 0.132 0.000 1.225 6 Q HN 0.781 nan 8.270 nan 0.000 0.478 7 F N -1.073 118.906 119.950 0.047 0.000 2.713 7 F HA 0.519 5.046 4.527 0.000 0.000 0.311 7 F C -1.531 174.228 175.800 -0.069 0.000 1.141 7 F CA -1.420 56.562 58.000 -0.031 0.000 0.939 7 F CB 0.934 39.884 39.000 -0.083 0.000 1.325 7 F HN 0.341 nan 8.300 nan 0.000 0.453 8 V N 3.480 123.423 119.914 0.048 0.000 2.385 8 V HA 0.363 4.483 4.120 0.000 0.000 0.269 8 V C 0.138 176.210 176.094 -0.036 0.000 1.043 8 V CA -0.222 62.024 62.300 -0.090 0.000 0.906 8 V CB 0.941 32.737 31.823 -0.046 0.000 0.995 8 V HN 1.072 nan 8.190 nan 0.000 0.467 9 L N 6.596 127.684 121.223 -0.226 0.000 2.095 9 L HA 0.318 4.658 4.340 0.000 0.000 0.204 9 L C 0.720 177.534 176.870 -0.092 0.000 1.080 9 L CA 1.704 56.466 54.840 -0.131 0.000 0.759 9 L CB 0.377 42.269 42.059 -0.279 0.000 0.914 9 L HN 0.602 nan 8.230 nan 0.000 0.439 10 V N 1.089 120.904 119.914 -0.165 0.000 2.376 10 V HA 0.307 4.427 4.120 0.000 0.000 0.287 10 V C -1.040 174.999 176.094 -0.092 0.000 1.015 10 V CA -0.935 61.294 62.300 -0.118 0.000 0.834 10 V CB 1.148 32.872 31.823 -0.166 0.000 1.001 10 V HN 0.082 nan 8.190 nan 0.000 0.428 11 D N 4.017 124.387 120.400 -0.049 0.000 2.347 11 D HA 0.231 4.871 4.640 0.000 0.000 0.235 11 D C 0.296 176.578 176.300 -0.030 0.000 1.149 11 D CA -0.065 53.913 54.000 -0.037 0.000 0.850 11 D CB 0.905 41.693 40.800 -0.020 0.000 1.061 11 D HN 0.409 nan 8.370 nan 0.000 0.487 12 N N 2.358 121.037 118.700 -0.034 0.000 2.328 12 N HA 0.230 4.970 4.740 0.000 0.000 0.247 12 N C 0.611 176.109 175.510 -0.019 0.000 1.165 12 N CA 0.148 53.183 53.050 -0.024 0.000 0.873 12 N CB 0.919 39.389 38.487 -0.028 0.000 1.125 12 N HN 0.675 nan 8.380 nan 0.000 0.513 13 G N 0.021 108.810 108.800 -0.019 0.000 2.171 13 G HA2 -0.191 3.769 3.960 0.000 0.000 0.238 13 G HA3 -0.191 3.769 3.960 0.000 0.000 0.238 13 G C 0.952 175.842 174.900 -0.016 0.000 1.039 13 G CA 0.364 45.456 45.100 -0.015 0.000 0.759 13 G HN 0.674 nan 8.290 nan 0.000 0.501 14 G N -1.736 107.052 108.800 -0.021 0.000 2.267 14 G HA2 0.037 3.997 3.960 0.000 0.000 0.257 14 G HA3 0.037 3.997 3.960 0.000 0.000 0.257 14 G C 0.775 175.662 174.900 -0.023 0.000 0.998 14 G CA 1.555 46.643 45.100 -0.021 0.000 0.620 14 G HN 2.588 nan 8.290 nan 0.000 0.529 15 T N -2.815 111.726 114.554 -0.022 0.000 2.912 15 T HA 0.672 5.022 4.350 0.000 0.000 0.326 15 T C 1.004 175.690 174.700 -0.024 0.000 1.080 15 T CA 0.644 62.732 62.100 -0.021 0.000 1.000 15 T CB 1.142 70.001 68.868 -0.015 0.000 1.008 15 T HN 2.147 nan 8.240 nan 0.000 0.473 16 G N 2.368 111.149 108.800 -0.031 0.000 2.138 16 G HA2 -0.161 3.799 3.960 0.000 0.000 0.193 16 G HA3 -0.161 3.799 3.960 0.000 0.000 0.193 16 G C -0.411 174.455 174.900 -0.056 0.000 0.998 16 G CA -0.588 44.491 45.100 -0.035 0.000 0.668 16 G HN 0.753 nan 8.290 nan 0.000 0.516 17 D N 0.122 120.484 120.400 -0.064 0.000 2.389 17 D HA 0.419 5.059 4.640 0.000 0.000 0.247 17 D C 0.570 176.786 176.300 -0.140 0.000 1.128 17 D CA 0.165 54.111 54.000 -0.090 0.000 0.884 17 D CB 1.712 42.469 40.800 -0.073 0.000 1.194 17 D HN 0.113 nan 8.370 nan 0.000 0.441 18 V N 2.772 122.557 119.914 -0.215 0.000 2.318 18 V HA 0.265 4.385 4.120 0.000 0.000 0.271 18 V C 0.631 176.530 176.094 -0.324 0.000 1.030 18 V CA -0.487 61.605 62.300 -0.347 0.000 0.844 18 V CB 1.098 32.519 31.823 -0.670 0.000 1.015 18 V HN 0.598 nan 8.190 nan 0.000 0.460 19 T N 4.276 118.676 114.554 -0.256 0.000 2.859 19 T HA 0.707 5.057 4.350 0.000 0.000 0.281 19 T C -0.852 173.683 174.700 -0.275 0.000 1.005 19 T CA -0.474 61.476 62.100 -0.250 0.000 1.025 19 T CB 1.768 70.547 68.868 -0.148 0.000 0.977 19 T HN 0.333 nan 8.240 nan 0.000 0.458 20 V N 2.968 122.647 119.914 -0.390 0.000 2.680 20 V HA 0.882 5.002 4.120 0.000 0.000 0.309 20 V C -0.092 175.925 176.094 -0.128 0.000 1.052 20 V CA -0.433 61.683 62.300 -0.307 0.000 0.908 20 V CB 1.610 33.128 31.823 -0.507 0.000 1.001 20 V HN 1.319 nan 8.190 nan 0.000 0.431 21 A N 6.536 129.401 122.820 0.076 0.000 2.469 21 A HA 0.968 5.288 4.320 0.000 0.000 0.299 21 A C -2.993 174.655 177.584 0.108 0.000 1.098 21 A CA -2.024 50.109 52.037 0.159 0.000 0.737 21 A CB 2.004 21.017 19.000 0.023 0.000 1.312 21 A HN 0.608 nan 8.150 nan 0.000 0.414 22 P HA 0.061 nan 4.420 nan 0.000 0.261 22 P C 0.491 177.557 177.300 -0.389 0.000 1.183 22 P CA 0.745 63.423 63.100 -0.702 0.000 0.761 22 P CB 0.751 31.668 31.700 -1.305 0.000 0.785 23 S N 0.848 116.390 115.700 -0.263 0.000 2.679 23 S HA 0.250 4.720 4.470 0.000 0.000 0.258 23 S C 0.333 174.898 174.600 -0.058 0.000 1.068 23 S CA -0.176 57.957 58.200 -0.112 0.000 1.115 23 S CB 0.066 63.257 63.200 -0.016 0.000 1.078 23 S HN 0.438 nan 8.310 nan 0.000 0.603 24 N N -0.524 118.160 118.700 -0.026 0.000 3.171 24 N HA 0.377 5.117 4.740 0.000 0.000 0.239 24 N C -2.115 173.533 175.510 0.230 0.000 1.275 24 N CA -0.461 52.642 53.050 0.087 0.000 0.920 24 N CB 1.220 39.757 38.487 0.083 0.000 1.554 24 N HN 0.029 nan 8.380 nan 0.000 0.504 25 F N 0.905 120.910 119.950 0.092 0.000 2.901 25 F HA 0.530 5.057 4.527 0.000 0.000 0.329 25 F C 0.126 175.945 175.800 0.031 0.000 1.185 25 F CA -0.361 57.691 58.000 0.086 0.000 1.114 25 F CB -0.115 38.983 39.000 0.163 0.000 1.199 25 F HN 0.558 nan 8.300 nan 0.000 0.513 26 A N 1.042 123.995 122.820 0.221 0.000 2.477 26 A HA 0.300 4.620 4.320 0.000 0.000 0.246 26 A C 0.958 178.594 177.584 0.087 0.000 1.078 26 A CA 0.523 52.619 52.037 0.097 0.000 0.770 26 A CB -0.136 18.907 19.000 0.072 0.000 1.011 26 A HN 0.491 nan 8.150 nan 0.000 0.494 27 N N 0.680 119.394 118.700 0.023 0.000 2.741 27 N HA -0.217 4.523 4.740 0.000 0.000 0.250 27 N C 0.867 176.397 175.510 0.033 0.000 1.115 27 N CA 1.927 54.988 53.050 0.017 0.000 0.724 27 N CB -1.510 36.998 38.487 0.034 0.000 1.090 27 N HN 2.127 nan 8.380 nan 0.000 0.558 28 G N -1.608 107.202 108.800 0.018 0.000 2.168 28 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 28 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 28 G C -0.025 175.037 174.900 0.270 0.000 0.997 28 G CA 0.481 45.629 45.100 0.080 0.000 0.708 28 G HN 0.495 nan 8.290 nan 0.000 0.520 29 V N 0.911 120.990 119.914 0.275 0.000 2.313 29 V HA 0.728 4.848 4.120 0.000 0.000 0.278 29 V C 0.775 176.940 176.094 0.118 0.000 1.017 29 V CA -0.516 61.892 62.300 0.181 0.000 0.823 29 V CB 1.193 33.092 31.823 0.127 0.000 1.010 29 V HN 1.005 nan 8.190 nan 0.000 0.443 30 A N 4.515 127.221 122.820 -0.189 0.000 2.450 30 A HA 0.548 4.868 4.320 0.000 0.000 0.255 30 A C 0.124 177.529 177.584 -0.298 0.000 1.096 30 A CA -0.042 51.535 52.037 -0.767 0.000 0.778 30 A CB 0.317 18.428 19.000 -1.482 0.000 1.031 30 A HN 0.856 nan 8.150 nan 0.000 0.494 31 E N 2.741 122.835 120.200 -0.176 0.000 2.293 31 E HA 0.481 4.831 4.350 0.000 0.000 0.270 31 E C -1.562 175.096 176.600 0.098 0.000 0.879 31 E CA -0.556 55.907 56.400 0.106 0.000 0.756 31 E CB 1.296 31.072 29.700 0.128 0.000 1.208 31 E HN 0.768 nan 8.360 nan 0.000 0.428 32 W N 4.901 126.305 121.300 0.173 0.000 2.950 32 W HA 0.567 5.227 4.660 0.000 0.000 0.340 32 W C -0.147 176.398 176.519 0.043 0.000 1.139 32 W CA -0.804 56.608 57.345 0.112 0.000 1.188 32 W CB 1.792 31.319 29.460 0.111 0.000 1.426 32 W HN 0.486 nan 8.180 nan 0.000 0.531 33 I N -0.607 120.097 120.570 0.224 0.000 3.006 33 I HA 0.551 4.721 4.170 0.000 0.000 0.306 33 I C -0.102 176.054 176.117 0.065 0.000 1.250 33 I CA -0.917 60.461 61.300 0.131 0.000 0.996 33 I CB 1.944 40.001 38.000 0.096 0.000 1.261 33 I HN 0.230 nan 8.210 nan 0.000 0.442 34 S N 1.616 117.354 115.700 0.062 0.000 2.617 34 S HA 0.243 4.713 4.470 0.000 0.000 0.269 34 S C 0.412 175.024 174.600 0.019 0.000 1.292 34 S CA -0.550 57.657 58.200 0.013 0.000 1.010 34 S CB 1.475 64.706 63.200 0.052 0.000 0.944 34 S HN 0.691 nan 8.310 nan 0.000 0.536 35 S N 1.777 117.472 115.700 -0.007 0.000 4.027 35 S HA 0.195 4.665 4.470 0.000 0.000 0.188 35 S C -0.382 174.221 174.600 0.006 0.000 1.230 35 S CA -0.378 57.819 58.200 -0.005 0.000 0.920 35 S CB -1.993 61.196 63.200 -0.018 0.000 1.577 35 S HN 0.714 nan 8.310 nan 0.000 0.445 36 N N -0.125 118.586 118.700 0.018 0.000 3.038 36 N HA 0.428 5.168 4.740 0.000 0.000 0.307 36 N C -1.016 174.500 175.510 0.009 0.000 1.441 36 N CA -0.905 52.154 53.050 0.016 0.000 0.772 36 N CB 1.091 39.596 38.487 0.031 0.000 1.651 36 N HN 0.306 nan 8.380 nan 0.000 0.593 37 S N -0.357 115.344 115.700 0.001 0.000 2.576 37 S HA 0.216 4.686 4.470 0.000 0.000 0.276 37 S C 1.040 175.641 174.600 0.001 0.000 1.339 37 S CA -0.281 57.918 58.200 -0.001 0.000 1.039 37 S CB 1.356 64.552 63.200 -0.008 0.000 0.902 37 S HN 0.570 nan 8.310 nan 0.000 0.516 38 R N 1.752 122.256 120.500 0.006 0.000 2.211 38 R HA -0.102 4.238 4.340 0.000 0.000 0.240 38 R C 2.392 178.693 176.300 0.003 0.000 1.144 38 R CA 1.860 57.967 56.100 0.011 0.000 0.992 38 R CB -0.755 29.555 30.300 0.016 0.000 0.869 38 R HN 0.898 nan 8.270 nan 0.000 0.462 39 S N -1.235 114.461 115.700 -0.007 0.000 2.489 39 S HA -0.047 4.423 4.470 0.000 0.000 0.228 39 S C 1.316 175.889 174.600 -0.044 0.000 0.995 39 S CA 0.461 58.650 58.200 -0.018 0.000 0.934 39 S CB 0.178 63.368 63.200 -0.015 0.000 0.771 39 S HN 0.419 nan 8.310 nan 0.000 0.522 40 Q N 0.438 120.210 119.800 -0.048 0.000 2.159 40 Q HA 0.502 4.842 4.340 0.000 0.000 0.217 40 Q C 0.133 176.084 176.000 -0.081 0.000 0.818 40 Q CA -0.148 55.606 55.803 -0.083 0.000 1.008 40 Q CB 1.161 29.858 28.738 -0.068 0.000 1.148 40 Q HN 0.641 nan 8.270 nan 0.000 0.491 41 A N 0.302 123.098 122.820 -0.040 0.000 2.322 41 A HA 0.418 4.738 4.320 0.000 0.000 0.269 41 A C -0.993 176.582 177.584 -0.015 0.000 1.094 41 A CA -0.241 51.806 52.037 0.016 0.000 0.807 41 A CB 0.261 19.290 19.000 0.047 0.000 1.047 41 A HN 0.203 nan 8.150 nan 0.000 0.487 42 Y N 0.657 120.929 120.300 -0.046 0.000 2.319 42 Y HA 0.418 4.968 4.550 0.000 0.000 0.328 42 Y C 0.728 176.622 175.900 -0.010 0.000 1.133 42 Y CA 0.779 58.850 58.100 -0.048 0.000 1.265 42 Y CB 1.079 39.499 38.460 -0.067 0.000 1.218 42 Y HN 0.633 nan 8.280 nan 0.000 0.508 43 K N 2.435 122.920 120.400 0.141 0.000 2.378 43 K HA 0.735 5.055 4.320 0.000 0.000 0.252 43 K C -2.050 174.653 176.600 0.171 0.000 0.931 43 K CA -0.668 55.709 56.287 0.149 0.000 0.794 43 K CB 1.571 34.141 32.500 0.116 0.000 1.181 43 K HN 0.472 nan 8.250 nan 0.000 0.425 44 V N 2.769 122.828 119.914 0.241 0.000 2.577 44 V HA 0.442 4.562 4.120 0.000 0.000 0.303 44 V C -0.510 175.839 176.094 0.425 0.000 1.042 44 V CA -0.716 61.739 62.300 0.257 0.000 0.872 44 V CB 1.798 33.714 31.823 0.155 0.000 0.998 44 V HN 0.999 nan 8.190 nan 0.000 0.423 45 T N 0.608 115.355 114.554 0.322 0.000 2.906 45 T HA 0.765 5.115 4.350 0.000 0.000 0.295 45 T C -0.842 174.029 174.700 0.284 0.000 1.061 45 T CA -0.769 61.531 62.100 0.333 0.000 1.000 45 T CB 1.808 70.805 68.868 0.215 0.000 1.103 45 T HN 0.913 nan 8.240 nan 0.000 0.486 46 C N 2.402 121.868 119.300 0.277 0.000 2.880 46 C HA 0.921 5.381 4.460 0.000 0.000 0.320 46 C C -0.994 174.076 174.990 0.132 0.000 1.176 46 C CA 0.177 59.323 59.018 0.213 0.000 1.390 46 C CB 0.702 28.606 27.740 0.272 0.000 1.846 46 C HN 1.540 nan 8.230 nan 0.000 0.478 47 S N 3.785 119.559 115.700 0.123 0.000 2.537 47 S HA 0.816 5.286 4.470 0.000 0.000 0.270 47 S C -1.482 173.109 174.600 -0.015 0.000 1.142 47 S CA -0.548 57.692 58.200 0.067 0.000 0.870 47 S CB 1.184 64.423 63.200 0.066 0.000 1.112 47 S HN 1.446 nan 8.310 nan 0.000 0.466 48 V N 2.141 121.986 119.914 -0.116 0.000 2.540 48 V HA 0.858 4.978 4.120 0.000 0.000 0.302 48 V C -0.056 175.919 176.094 -0.198 0.000 1.035 48 V CA -0.858 61.241 62.300 -0.335 0.000 0.873 48 V CB 1.292 32.776 31.823 -0.565 0.000 0.992 48 V HN 1.195 nan 8.190 nan 0.000 0.428 49 R N 2.712 123.099 120.500 -0.187 0.000 2.808 49 R HA 0.661 5.001 4.340 0.000 0.000 0.272 49 R C -1.046 175.184 176.300 -0.116 0.000 0.995 49 R CA -0.911 55.120 56.100 -0.114 0.000 0.917 49 R CB 2.177 32.438 30.300 -0.065 0.000 1.217 49 R HN 0.607 nan 8.270 nan 0.000 0.471 50 Q N 1.794 121.542 119.800 -0.087 0.000 2.566 50 Q HA 0.109 4.449 4.340 0.000 0.000 0.221 50 Q C 0.584 176.553 176.000 -0.053 0.000 1.195 50 Q CA 0.062 55.819 55.803 -0.076 0.000 0.967 50 Q CB 0.950 29.647 28.738 -0.068 0.000 1.337 50 Q HN 0.834 nan 8.270 nan 0.000 0.553 51 S N 1.643 117.315 115.700 -0.046 0.000 2.359 51 S HA -0.163 4.307 4.470 0.000 0.000 0.223 51 S C 1.079 175.668 174.600 -0.018 0.000 1.039 51 S CA 1.160 59.344 58.200 -0.026 0.000 1.042 51 S CB -0.330 62.861 63.200 -0.015 0.000 0.915 51 S HN 0.606 nan 8.310 nan 0.000 0.439 52 S N -0.374 115.315 115.700 -0.019 0.000 2.801 52 S HA 0.798 5.268 4.470 0.000 0.000 0.312 52 S C 1.086 175.673 174.600 -0.021 0.000 1.112 52 S CA -0.224 57.969 58.200 -0.011 0.000 0.943 52 S CB 0.992 64.194 63.200 0.003 0.000 1.269 52 S HN 0.689 nan 8.310 nan 0.000 0.558 53 A N -0.142 122.672 122.820 -0.011 0.000 2.014 53 A HA 0.139 4.459 4.320 0.000 0.000 0.218 53 A C 1.757 179.317 177.584 -0.040 0.000 1.163 53 A CA 0.966 52.993 52.037 -0.017 0.000 0.652 53 A CB -0.604 18.398 19.000 0.003 0.000 0.808 53 A HN 0.807 nan 8.150 nan 0.000 0.449 54 Q N -0.905 118.876 119.800 -0.031 0.000 2.139 54 Q HA 0.231 4.571 4.340 0.000 0.000 0.219 54 Q C -0.874 175.069 176.000 -0.094 0.000 0.805 54 Q CA -0.196 55.558 55.803 -0.082 0.000 1.024 54 Q CB 0.460 29.225 28.738 0.046 0.000 1.163 54 Q HN 0.671 nan 8.270 nan 0.000 0.485 55 N N 0.375 119.040 118.700 -0.058 0.000 2.312 55 N HA 0.525 5.265 4.740 0.000 0.000 0.296 55 N C -1.240 174.239 175.510 -0.052 0.000 1.193 55 N CA -0.702 52.325 53.050 -0.039 0.000 0.773 55 N CB 1.839 40.324 38.487 -0.003 0.000 1.435 55 N HN -0.126 nan 8.380 nan 0.000 0.484 56 R N 0.965 121.441 120.500 -0.039 0.000 2.628 56 R HA 0.403 4.743 4.340 0.000 0.000 0.288 56 R C -1.266 175.011 176.300 -0.039 0.000 0.980 56 R CA -0.752 55.304 56.100 -0.072 0.000 0.891 56 R CB 2.008 32.253 30.300 -0.092 0.000 1.188 56 R HN 0.360 nan 8.270 nan 0.000 0.450 57 K N 2.941 123.287 120.400 -0.090 0.000 2.426 57 K HA 0.307 4.627 4.320 0.000 0.000 0.254 57 K C -1.544 175.009 176.600 -0.079 0.000 0.936 57 K CA -0.573 55.703 56.287 -0.018 0.000 0.801 57 K CB 1.150 33.651 32.500 0.001 0.000 1.139 57 K HN 0.472 nan 8.250 nan 0.000 0.424 58 Y N 1.245 121.550 120.300 0.009 0.000 2.330 58 Y HA 0.250 4.800 4.550 0.000 0.000 0.336 58 Y C 0.146 176.058 175.900 0.020 0.000 1.036 58 Y CA -0.213 57.895 58.100 0.013 0.000 1.125 58 Y CB 2.260 40.724 38.460 0.005 0.000 1.194 58 Y HN 0.384 nan 8.280 nan 0.000 0.469 59 T N 5.754 120.406 114.554 0.164 0.000 2.791 59 T HA 0.578 4.928 4.350 0.000 0.000 0.288 59 T C -0.571 174.209 174.700 0.132 0.000 0.999 59 T CA -0.435 61.737 62.100 0.120 0.000 0.952 59 T CB 0.099 69.016 68.868 0.082 0.000 0.938 59 T HN 0.338 nan 8.240 nan 0.000 0.444 60 I N 3.295 123.934 120.570 0.116 0.000 2.474 60 I HA 0.499 4.669 4.170 0.000 0.000 0.294 60 I C -0.015 176.163 176.117 0.101 0.000 1.005 60 I CA -0.691 60.673 61.300 0.107 0.000 1.113 60 I CB 1.798 39.837 38.000 0.065 0.000 1.289 60 I HN 0.261 nan 8.210 nan 0.000 0.436 61 K N 4.846 125.318 120.400 0.120 0.000 2.422 61 K HA 0.815 5.135 4.320 0.000 0.000 0.251 61 K C -1.607 175.072 176.600 0.132 0.000 0.933 61 K CA -0.821 55.543 56.287 0.129 0.000 0.798 61 K CB 3.098 35.685 32.500 0.145 0.000 1.238 61 K HN 0.234 nan 8.250 nan 0.000 0.428 62 V N 1.863 121.851 119.914 0.124 0.000 2.709 62 V HA 0.322 4.442 4.120 0.000 0.000 0.308 62 V C -0.941 175.201 176.094 0.079 0.000 1.062 62 V CA -0.842 61.522 62.300 0.107 0.000 0.901 62 V CB 2.014 33.892 31.823 0.091 0.000 1.003 62 V HN 0.742 nan 8.190 nan 0.000 0.425 63 E N 2.588 122.809 120.200 0.036 0.000 2.185 63 E HA 0.544 4.894 4.350 0.000 0.000 0.261 63 E C -1.454 175.045 176.600 -0.167 0.000 0.879 63 E CA -0.464 55.864 56.400 -0.120 0.000 0.756 63 E CB 2.421 32.052 29.700 -0.114 0.000 1.152 63 E HN 0.449 nan 8.360 nan 0.000 0.416 64 V N 6.145 125.926 119.914 -0.222 0.000 2.347 64 V HA 0.330 4.450 4.120 0.000 0.000 0.280 64 V C -2.088 173.744 176.094 -0.438 0.000 1.021 64 V CA -1.682 60.427 62.300 -0.318 0.000 0.847 64 V CB 1.108 32.890 31.823 -0.068 0.000 0.990 64 V HN 0.549 nan 8.190 nan 0.000 0.444 65 P HA 0.396 nan 4.420 nan 0.000 0.287 65 P C -1.193 175.709 177.300 -0.665 0.000 1.270 65 P CA -1.011 61.738 63.100 -0.585 0.000 0.844 65 P CB 1.666 33.056 31.700 -0.516 0.000 1.068 66 K N 2.839 122.734 120.400 -0.841 0.000 2.354 66 K HA 0.271 4.591 4.320 0.000 0.000 0.257 66 K C -0.506 175.737 176.600 -0.595 0.000 1.062 66 K CA -0.886 54.817 56.287 -0.973 0.000 0.971 66 K CB -0.868 30.396 32.500 -2.059 0.000 1.305 66 K HN 0.304 nan 8.250 nan 0.000 0.449 67 V N 1.576 121.264 119.914 -0.377 0.000 2.763 67 V HA 0.699 4.819 4.120 0.000 0.000 0.306 67 V C 0.273 176.252 176.094 -0.193 0.000 1.059 67 V CA -0.218 61.938 62.300 -0.239 0.000 1.138 67 V CB 0.371 32.104 31.823 -0.151 0.000 0.940 67 V HN 0.758 nan 8.190 nan 0.000 0.489 68 A N 3.049 125.782 122.820 -0.144 0.000 2.612 68 A HA 0.761 5.081 4.320 0.000 0.000 0.293 68 A C -0.366 177.178 177.584 -0.067 0.000 1.075 68 A CA -0.575 51.402 52.037 -0.101 0.000 0.680 68 A CB 1.668 20.604 19.000 -0.107 0.000 1.279 68 A HN 0.887 nan 8.150 nan 0.000 0.411 69 T N 1.852 116.378 114.554 -0.046 0.000 2.821 69 T HA 0.499 4.849 4.350 0.000 0.000 0.307 69 T C -0.172 174.514 174.700 -0.022 0.000 1.034 69 T CA -0.056 62.025 62.100 -0.031 0.000 0.953 69 T CB 0.833 69.687 68.868 -0.024 0.000 0.968 69 T HN 0.689 nan 8.240 nan 0.000 0.462 70 Q N 2.182 121.970 119.800 -0.019 0.000 2.214 70 Q HA 0.470 4.810 4.340 0.000 0.000 0.251 70 Q C -0.832 175.164 176.000 -0.006 0.000 0.936 70 Q CA -0.538 55.259 55.803 -0.010 0.000 0.894 70 Q CB 0.986 29.719 28.738 -0.008 0.000 1.252 70 Q HN 0.450 nan 8.270 nan 0.000 0.448 71 T N 3.072 117.624 114.554 -0.002 0.000 2.947 71 T HA 0.369 4.719 4.350 0.000 0.000 0.337 71 T C -1.055 173.646 174.700 0.001 0.000 1.139 71 T CA -0.436 61.663 62.100 -0.001 0.000 0.992 71 T CB 0.463 69.331 68.868 -0.000 0.000 1.043 71 T HN 0.370 nan 8.240 nan 0.000 0.498 72 V N 2.471 122.386 119.914 0.001 0.000 2.347 72 V HA 0.625 4.745 4.120 0.000 0.000 0.280 72 V C 1.188 177.284 176.094 0.002 0.000 1.021 72 V CA -0.469 61.833 62.300 0.003 0.000 0.847 72 V CB 0.858 32.683 31.823 0.003 0.000 0.990 72 V HN 1.075 nan 8.190 nan 0.000 0.444 73 G N 3.804 112.606 108.800 0.003 0.000 2.221 73 G HA2 0.041 4.001 3.960 0.000 0.000 0.265 73 G HA3 0.041 4.001 3.960 0.000 0.000 0.265 73 G C 1.143 176.044 174.900 0.002 0.000 1.041 73 G CA 0.563 45.665 45.100 0.003 0.000 0.807 73 G HN 2.232 nan 8.290 nan 0.000 0.502 74 G N -3.203 105.598 108.800 0.002 0.000 2.212 74 G HA2 -0.070 3.890 3.960 0.000 0.000 0.266 74 G HA3 -0.070 3.890 3.960 0.000 0.000 0.266 74 G C 0.490 175.390 174.900 0.000 0.000 0.978 74 G CA 0.773 45.874 45.100 0.001 0.000 0.632 74 G HN 1.732 nan 8.290 nan 0.000 0.537 75 V N 0.693 120.607 119.914 -0.000 0.000 2.532 75 V HA 0.516 4.636 4.120 0.000 0.000 0.295 75 V C 0.365 176.457 176.094 -0.002 0.000 1.041 75 V CA -0.830 61.470 62.300 -0.001 0.000 0.926 75 V CB 1.850 33.672 31.823 -0.001 0.000 0.992 75 V HN 0.340 nan 8.190 nan 0.000 0.457 76 E N 3.844 124.042 120.200 -0.004 0.000 2.200 76 E HA 0.567 4.917 4.350 0.000 0.000 0.283 76 E C -1.199 175.396 176.600 -0.007 0.000 1.015 76 E CA -0.266 56.131 56.400 -0.006 0.000 0.819 76 E CB 1.318 31.014 29.700 -0.007 0.000 1.081 76 E HN 0.458 nan 8.360 nan 0.000 0.397 77 L N 5.094 126.311 121.223 -0.009 0.000 2.381 77 L HA 0.461 4.801 4.340 0.000 0.000 0.268 77 L C -2.303 174.556 176.870 -0.017 0.000 0.997 77 L CA -2.421 52.412 54.840 -0.011 0.000 0.818 77 L CB 2.152 44.206 42.059 -0.008 0.000 1.310 77 L HN 0.372 nan 8.230 nan 0.000 0.416 78 P HA 0.199 nan 4.420 nan 0.000 0.282 78 P C -0.828 176.453 177.300 -0.033 0.000 1.274 78 P CA 0.034 63.118 63.100 -0.028 0.000 0.770 78 P CB 2.131 33.816 31.700 -0.024 0.000 0.867 79 V N 2.855 122.742 119.914 -0.046 0.000 3.103 79 V HA 0.833 4.953 4.120 0.000 0.000 0.311 79 V C -1.409 174.632 176.094 -0.088 0.000 1.322 79 V CA -1.143 61.127 62.300 -0.051 0.000 1.063 79 V CB 2.337 34.140 31.823 -0.034 0.000 1.090 79 V HN 0.587 nan 8.190 nan 0.000 0.462 80 A N 0.805 123.568 122.820 -0.095 0.000 2.304 80 A HA 0.802 5.122 4.320 0.000 0.000 0.314 80 A C 0.755 178.252 177.584 -0.145 0.000 1.187 80 A CA 0.190 52.129 52.037 -0.164 0.000 0.810 80 A CB 1.308 20.207 19.000 -0.169 0.000 1.183 80 A HN 1.760 nan 8.150 nan 0.000 0.487 81 A N 3.073 125.751 122.820 -0.236 0.000 1.940 81 A HA 0.222 4.542 4.320 0.000 0.000 0.219 81 A C 0.823 178.420 177.584 0.021 0.000 1.176 81 A CA 1.697 53.648 52.037 -0.143 0.000 0.631 81 A CB -0.365 18.495 19.000 -0.234 0.000 0.814 81 A HN 1.510 nan 8.150 nan 0.000 0.446 82 W N -3.955 117.320 121.300 -0.040 0.000 2.986 82 W HA 0.697 5.357 4.660 0.000 0.000 0.345 82 W C -1.226 175.235 176.519 -0.096 0.000 1.191 82 W CA -1.168 56.156 57.345 -0.035 0.000 1.170 82 W CB 0.361 29.812 29.460 -0.014 0.000 1.438 82 W HN -0.095 nan 8.180 nan 0.000 0.567 83 R N 1.004 121.708 120.500 0.341 0.000 2.744 83 R HA 0.527 4.867 4.340 0.000 0.000 0.279 83 R C -0.828 175.472 176.300 -0.000 0.000 0.977 83 R CA -0.752 55.341 56.100 -0.011 0.000 0.906 83 R CB 2.611 32.677 30.300 -0.390 0.000 1.197 83 R HN 0.413 nan 8.270 nan 0.000 0.463 84 S N 1.632 117.289 115.700 -0.071 0.000 2.489 84 S HA 0.483 4.953 4.470 0.000 0.000 0.291 84 S C -1.401 173.056 174.600 -0.239 0.000 1.151 84 S CA -0.425 57.767 58.200 -0.014 0.000 1.082 84 S CB 0.423 63.692 63.200 0.115 0.000 1.019 84 S HN 0.392 nan 8.310 nan 0.000 0.492 85 Y N 3.779 124.125 120.300 0.076 0.000 2.328 85 Y HA 0.531 5.081 4.550 0.000 0.000 0.336 85 Y C -0.218 175.714 175.900 0.054 0.000 0.960 85 Y CA -0.929 57.208 58.100 0.062 0.000 1.134 85 Y CB 1.346 39.838 38.460 0.052 0.000 1.166 85 Y HN 0.504 nan 8.280 nan 0.000 0.464 86 L N 4.955 126.284 121.223 0.177 0.000 2.287 86 L HA 0.547 4.888 4.340 0.000 0.000 0.287 86 L C -1.068 175.878 176.870 0.126 0.000 1.022 86 L CA -0.417 54.498 54.840 0.125 0.000 0.814 86 L CB 0.852 42.964 42.059 0.089 0.000 1.217 86 L HN 0.624 nan 8.230 nan 0.000 0.420 87 N N 6.548 125.310 118.700 0.103 0.000 2.448 87 N HA 0.535 5.275 4.740 0.000 0.000 0.279 87 N C -1.396 174.154 175.510 0.066 0.000 1.025 87 N CA -0.404 52.699 53.050 0.088 0.000 0.898 87 N CB 1.434 39.968 38.487 0.077 0.000 1.303 87 N HN 0.822 nan 8.380 nan 0.000 0.495 88 M N 1.191 120.829 119.600 0.064 0.000 2.393 88 M HA 0.607 5.087 4.480 0.000 0.000 0.299 88 M C -1.393 174.943 176.300 0.061 0.000 1.103 88 M CA -0.528 54.803 55.300 0.052 0.000 0.910 88 M CB 2.516 35.138 32.600 0.037 0.000 1.659 88 M HN 0.112 nan 8.290 nan 0.000 0.445 89 E N 3.308 123.542 120.200 0.057 0.000 2.199 89 E HA 0.566 4.916 4.350 0.000 0.000 0.265 89 E C -1.826 174.816 176.600 0.070 0.000 0.882 89 E CA -0.943 55.498 56.400 0.070 0.000 0.759 89 E CB 3.087 32.821 29.700 0.056 0.000 1.148 89 E HN 0.683 nan 8.360 nan 0.000 0.412 90 L N 2.394 123.681 121.223 0.106 0.000 2.343 90 L HA 0.377 4.717 4.340 0.000 0.000 0.278 90 L C -0.951 176.004 176.870 0.141 0.000 0.996 90 L CA -0.103 54.796 54.840 0.099 0.000 0.831 90 L CB 1.845 43.942 42.059 0.063 0.000 1.232 90 L HN 0.349 nan 8.230 nan 0.000 0.413 91 T N 6.815 121.425 114.554 0.093 0.000 2.756 91 T HA 0.612 4.962 4.350 0.000 0.000 0.290 91 T C -0.125 174.623 174.700 0.080 0.000 0.985 91 T CA -0.032 62.118 62.100 0.083 0.000 0.955 91 T CB 0.313 69.213 68.868 0.054 0.000 0.930 91 T HN 0.408 nan 8.240 nan 0.000 0.451 92 I N 6.032 126.659 120.570 0.095 0.000 2.433 92 I HA 0.374 4.544 4.170 0.000 0.000 0.292 92 I C -2.165 173.980 176.117 0.047 0.000 1.001 92 I CA -2.879 58.469 61.300 0.080 0.000 1.119 92 I CB 2.326 40.395 38.000 0.114 0.000 1.289 92 I HN 0.318 nan 8.210 nan 0.000 0.438 93 P HA 0.125 nan 4.420 nan 0.000 0.271 93 P C 0.929 178.179 177.300 -0.084 0.000 1.218 93 P CA -0.184 62.934 63.100 0.029 0.000 0.780 93 P CB 0.840 32.643 31.700 0.171 0.000 0.901 94 I N -2.140 118.242 120.570 -0.313 0.000 2.850 94 I HA -0.163 4.007 4.170 0.000 0.000 0.266 94 I C 0.906 176.759 176.117 -0.440 0.000 1.257 94 I CA 1.366 62.419 61.300 -0.412 0.000 1.465 94 I CB -0.989 36.687 38.000 -0.541 0.000 1.091 94 I HN -0.006 nan 8.210 nan 0.000 0.467 95 F N 2.298 122.259 119.950 0.017 0.000 2.811 95 F HA 0.409 4.936 4.527 0.000 0.000 0.301 95 F C 1.708 177.517 175.800 0.016 0.000 1.151 95 F CA -0.228 57.780 58.000 0.014 0.000 1.412 95 F CB -0.668 38.338 39.000 0.011 0.000 1.113 95 F HN 0.015 nan 8.300 nan 0.000 0.579 96 A N 0.998 123.884 122.820 0.111 0.000 2.409 96 A HA 0.436 4.756 4.320 0.000 0.000 0.267 96 A C 0.797 178.415 177.584 0.057 0.000 1.127 96 A CA -0.150 51.938 52.037 0.084 0.000 0.795 96 A CB -0.292 18.745 19.000 0.062 0.000 1.061 96 A HN 0.295 nan 8.150 nan 0.000 0.502 97 T N 0.736 115.323 114.554 0.055 0.000 2.770 97 T HA 0.163 4.513 4.350 0.000 0.000 0.281 97 T C 1.004 175.721 174.700 0.028 0.000 0.981 97 T CA -0.203 61.921 62.100 0.040 0.000 0.955 97 T CB 0.303 69.193 68.868 0.038 0.000 1.060 97 T HN 0.488 nan 8.240 nan 0.000 0.531 98 N N 0.658 119.371 118.700 0.022 0.000 2.188 98 N HA -0.087 4.653 4.740 0.000 0.000 0.184 98 N C 2.279 177.793 175.510 0.008 0.000 1.018 98 N CA 1.590 54.648 53.050 0.014 0.000 0.858 98 N CB -0.766 37.729 38.487 0.012 0.000 0.989 98 N HN 0.794 nan 8.380 nan 0.000 0.426 99 S N 0.515 116.221 115.700 0.010 0.000 2.382 99 S HA -0.087 4.383 4.470 0.000 0.000 0.228 99 S C 1.422 176.025 174.600 0.005 0.000 1.027 99 S CA 0.959 59.162 58.200 0.005 0.000 0.991 99 S CB -0.313 62.892 63.200 0.008 0.000 0.823 99 S HN 0.136 nan 8.310 nan 0.000 0.469 100 D N 1.350 121.759 120.400 0.014 0.000 2.123 100 D HA -0.061 4.579 4.640 0.000 0.000 0.196 100 D C 2.056 178.361 176.300 0.007 0.000 0.992 100 D CA 1.240 55.250 54.000 0.017 0.000 0.833 100 D CB -0.648 40.172 40.800 0.033 0.000 0.954 100 D HN 0.457 nan 8.370 nan 0.000 0.455 101 C N 0.749 120.051 119.300 0.004 0.000 2.457 101 C HA -0.033 4.427 4.460 0.000 0.000 0.278 101 C C 2.528 177.498 174.990 -0.032 0.000 1.309 101 C CA 0.134 59.144 59.018 -0.014 0.000 1.735 101 C CB -0.733 27.000 27.740 -0.011 0.000 1.992 101 C HN 0.401 nan 8.230 nan 0.000 0.493 102 E N 0.459 120.645 120.200 -0.024 0.000 2.153 102 E HA -0.201 4.149 4.350 0.000 0.000 0.194 102 E C 1.954 178.536 176.600 -0.030 0.000 0.988 102 E CA 0.816 57.198 56.400 -0.031 0.000 0.811 102 E CB -0.180 29.507 29.700 -0.021 0.000 0.746 102 E HN 0.406 nan 8.360 nan 0.000 0.466 103 L N 0.860 122.071 121.223 -0.020 0.000 2.042 103 L HA -0.188 4.152 4.340 0.000 0.000 0.210 103 L C 2.065 178.921 176.870 -0.024 0.000 1.076 103 L CA 1.530 56.359 54.840 -0.018 0.000 0.749 103 L CB -0.389 41.666 42.059 -0.008 0.000 0.893 103 L HN 0.168 nan 8.230 nan 0.000 0.432 104 I N -1.957 118.595 120.570 -0.029 0.000 2.179 104 I HA -0.289 3.881 4.170 0.000 0.000 0.242 104 I C 2.308 178.392 176.117 -0.055 0.000 1.088 104 I CA 0.955 62.232 61.300 -0.039 0.000 1.357 104 I CB -0.411 37.562 38.000 -0.045 0.000 1.051 104 I HN 0.023 nan 8.210 nan 0.000 0.409 105 V N 0.916 120.789 119.914 -0.068 0.000 2.343 105 V HA -0.278 3.842 4.120 0.000 0.000 0.247 105 V C 2.441 178.499 176.094 -0.061 0.000 1.051 105 V CA 1.788 64.040 62.300 -0.080 0.000 1.036 105 V CB -0.712 31.057 31.823 -0.089 0.000 0.654 105 V HN 0.384 nan 8.190 nan 0.000 0.451 106 K N 0.152 120.524 120.400 -0.047 0.000 2.057 106 K HA -0.125 4.195 4.320 0.000 0.000 0.207 106 K C 2.333 178.913 176.600 -0.033 0.000 1.049 106 K CA 1.444 57.709 56.287 -0.037 0.000 0.931 106 K CB -0.398 32.084 32.500 -0.029 0.000 0.714 106 K HN 0.480 nan 8.250 nan 0.000 0.440 107 A N 1.455 124.256 122.820 -0.031 0.000 1.877 107 A HA -0.165 4.155 4.320 0.000 0.000 0.216 107 A C 2.149 179.716 177.584 -0.028 0.000 1.186 107 A CA 1.496 53.518 52.037 -0.025 0.000 0.620 107 A CB -0.451 18.536 19.000 -0.021 0.000 0.822 107 A HN 0.183 nan 8.150 nan 0.000 0.443 108 M N -1.012 118.566 119.600 -0.037 0.000 2.159 108 M HA -0.225 4.255 4.480 0.000 0.000 0.263 108 M C 2.422 178.700 176.300 -0.037 0.000 1.063 108 M CA 1.635 56.912 55.300 -0.039 0.000 1.110 108 M CB -0.426 32.142 32.600 -0.055 0.000 1.374 108 M HN 0.514 nan 8.290 nan 0.000 0.411 109 Q N -0.322 119.453 119.800 -0.042 0.000 2.079 109 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 109 Q C 2.251 178.234 176.000 -0.028 0.000 0.974 109 Q CA 1.429 57.209 55.803 -0.038 0.000 0.840 109 Q CB -0.355 28.358 28.738 -0.042 0.000 0.898 109 Q HN 0.667 nan 8.270 nan 0.000 0.430 110 G N 1.116 109.901 108.800 -0.026 0.000 2.418 110 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 110 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 110 G C 1.395 176.284 174.900 -0.018 0.000 1.158 110 G CA 0.598 45.686 45.100 -0.021 0.000 0.771 110 G HN 0.253 nan 8.290 nan 0.000 0.545 111 L N 0.173 121.385 121.223 -0.018 0.000 2.051 111 L HA -0.041 4.299 4.340 0.000 0.000 0.214 111 L C 2.199 179.061 176.870 -0.013 0.000 1.076 111 L CA 1.654 56.486 54.840 -0.015 0.000 0.758 111 L CB -0.143 41.908 42.059 -0.014 0.000 0.890 111 L HN 0.227 nan 8.230 nan 0.000 0.433 112 L N -1.205 120.010 121.223 -0.014 0.000 2.667 112 L HA 0.141 4.481 4.340 0.000 0.000 0.232 112 L C 0.906 177.770 176.870 -0.011 0.000 1.138 112 L CA -0.229 54.605 54.840 -0.010 0.000 0.921 112 L CB -0.447 41.606 42.059 -0.009 0.000 1.180 112 L HN 0.034 nan 8.230 nan 0.000 0.487 113 K N 1.546 121.938 120.400 -0.013 0.000 2.485 113 K HA -0.024 4.296 4.320 0.000 0.000 0.277 113 K C -0.311 176.282 176.600 -0.010 0.000 0.990 113 K CA -0.219 56.061 56.287 -0.013 0.000 0.994 113 K CB 0.496 32.987 32.500 -0.015 0.000 0.906 113 K HN -0.017 nan 8.250 nan 0.000 0.488 114 D N 1.922 122.317 120.400 -0.009 0.000 2.525 114 D HA 0.013 4.653 4.640 0.000 0.000 0.235 114 D C 1.138 177.432 176.300 -0.010 0.000 1.137 114 D CA 1.693 55.689 54.000 -0.007 0.000 0.868 114 D CB 0.861 41.658 40.800 -0.005 0.000 1.180 114 D HN 0.833 nan 8.370 nan 0.000 0.465 115 G N 2.699 111.493 108.800 -0.010 0.000 2.308 115 G HA2 -0.268 3.692 3.960 0.000 0.000 0.221 115 G HA3 -0.268 3.692 3.960 0.000 0.000 0.221 115 G C 0.572 175.460 174.900 -0.020 0.000 1.032 115 G CA -0.296 44.795 45.100 -0.015 0.000 0.623 115 G HN 0.519 nan 8.290 nan 0.000 0.506 116 N N 2.249 120.938 118.700 -0.019 0.000 2.415 116 N HA 0.390 5.130 4.740 0.000 0.000 0.248 116 N C -1.018 174.476 175.510 -0.027 0.000 1.271 116 N CA -0.900 52.137 53.050 -0.022 0.000 0.913 116 N CB 0.637 39.112 38.487 -0.019 0.000 1.129 116 N HN 0.095 nan 8.380 nan 0.000 0.444 117 P HA -0.154 nan 4.420 nan 0.000 0.213 117 P C 1.376 178.658 177.300 -0.029 0.000 1.176 117 P CA 1.214 64.287 63.100 -0.044 0.000 0.919 117 P CB 0.152 31.824 31.700 -0.046 0.000 0.791 118 I N 0.013 120.573 120.570 -0.018 0.000 2.091 118 I HA -0.211 3.959 4.170 0.000 0.000 0.239 118 I C -0.543 175.573 176.117 -0.001 0.000 1.061 118 I CA 2.518 63.814 61.300 -0.006 0.000 1.317 118 I CB -1.991 36.008 38.000 -0.002 0.000 1.031 118 I HN 0.120 nan 8.210 nan 0.000 0.401 119 P HA -0.107 nan 4.420 nan 0.000 0.218 119 P C 1.665 178.968 177.300 0.005 0.000 1.148 119 P CA 1.526 64.628 63.100 0.004 0.000 0.822 119 P CB -0.061 31.640 31.700 0.001 0.000 0.784 120 S N 0.327 116.025 115.700 -0.004 0.000 2.348 120 S HA -0.100 4.370 4.470 0.000 0.000 0.221 120 S C 2.229 176.833 174.600 0.007 0.000 1.033 120 S CA 1.446 59.643 58.200 -0.005 0.000 1.010 120 S CB -1.070 62.116 63.200 -0.024 0.000 0.891 120 S HN 0.199 nan 8.310 nan 0.000 0.442 121 A N 1.555 124.379 122.820 0.006 0.000 1.883 121 A HA -0.085 4.235 4.320 0.000 0.000 0.217 121 A C 2.094 179.699 177.584 0.035 0.000 1.186 121 A CA 1.390 53.445 52.037 0.030 0.000 0.624 121 A CB -0.851 18.168 19.000 0.031 0.000 0.822 121 A HN 0.473 nan 8.150 nan 0.000 0.444 122 I N -0.172 120.413 120.570 0.025 0.000 2.163 122 I HA -0.317 3.853 4.170 0.000 0.000 0.243 122 I C 2.843 178.976 176.117 0.027 0.000 1.085 122 I CA 1.295 62.611 61.300 0.025 0.000 1.347 122 I CB -0.320 37.695 38.000 0.024 0.000 1.044 122 I HN 0.357 nan 8.210 nan 0.000 0.408 123 A N 0.206 123.042 122.820 0.027 0.000 2.172 123 A HA 0.121 4.441 4.320 0.000 0.000 0.216 123 A C 2.063 179.665 177.584 0.030 0.000 1.154 123 A CA 1.459 53.513 52.037 0.029 0.000 0.701 123 A CB -0.466 18.549 19.000 0.025 0.000 0.789 123 A HN 0.454 nan 8.150 nan 0.000 0.465 124 A N -1.117 121.722 122.820 0.033 0.000 2.503 124 A HA 0.339 4.659 4.320 0.000 0.000 0.263 124 A C 0.582 178.189 177.584 0.038 0.000 1.258 124 A CA -0.057 52.004 52.037 0.039 0.000 0.936 124 A CB -0.254 18.777 19.000 0.051 0.000 1.070 124 A HN 0.363 nan 8.150 nan 0.000 0.522 125 N N 0.633 119.350 118.700 0.029 0.000 2.725 125 N HA -0.156 4.584 4.740 0.000 0.000 0.251 125 N C -0.050 175.477 175.510 0.028 0.000 1.031 125 N CA 1.293 54.353 53.050 0.017 0.000 0.720 125 N CB -1.116 37.374 38.487 0.005 0.000 0.930 125 N HN 0.909 nan 8.380 nan 0.000 0.543 126 S N -2.380 113.351 115.700 0.052 0.000 2.685 126 S HA 0.852 5.322 4.470 0.000 0.000 0.282 126 S C 0.384 175.045 174.600 0.101 0.000 1.159 126 S CA -0.017 58.233 58.200 0.083 0.000 0.833 126 S CB 2.288 65.582 63.200 0.156 0.000 1.151 126 S HN 0.234 nan 8.310 nan 0.000 0.485 127 G N -0.129 108.754 108.800 0.138 0.000 2.583 127 G HA2 0.643 4.604 3.960 0.000 0.000 0.280 127 G HA3 0.643 4.604 3.960 0.000 0.000 0.280 127 G C -1.049 173.983 174.900 0.221 0.000 1.376 127 G CA -0.872 44.311 45.100 0.138 0.000 1.043 127 G HN 0.655 nan 8.290 nan 0.000 0.538 128 I N 0.211 120.877 120.570 0.161 0.000 2.385 128 I HA 0.535 4.705 4.170 0.000 0.000 0.294 128 I C -0.392 175.846 176.117 0.203 0.000 0.988 128 I CA -0.142 61.214 61.300 0.093 0.000 1.265 128 I CB 1.314 39.329 38.000 0.025 0.000 1.388 128 I HN 0.587 nan 8.210 nan 0.000 0.480 129 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758