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 1zdk_1_B 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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 S N 0.083 115.807 115.700 0.041 0.000 2.198 2 S HA 0.179 4.649 4.470 -0.000 0.000 0.274 2 S C -0.466 174.184 174.600 0.084 0.000 0.714 2 S CA 0.243 58.472 58.200 0.049 0.000 0.863 2 S CB -0.956 62.260 63.200 0.026 0.000 1.258 2 S HN 1.411 nan 8.310 nan 0.000 0.412 3 N N 2.841 121.613 118.700 0.120 0.000 2.230 3 N HA 0.091 4.831 4.740 -0.000 0.000 0.202 3 N C -0.110 175.592 175.510 0.320 0.000 1.119 3 N CA -0.379 52.771 53.050 0.166 0.000 0.851 3 N CB 0.225 38.789 38.487 0.129 0.000 0.990 3 N HN 0.434 nan 8.380 nan 0.000 0.497 4 F N 4.018 124.009 119.950 0.068 0.000 2.541 4 F HA 0.270 4.797 4.527 -0.000 0.000 0.351 4 F C 0.131 175.991 175.800 0.100 0.000 1.209 4 F CA -0.911 57.123 58.000 0.057 0.000 1.277 4 F CB -0.831 38.042 39.000 -0.212 0.000 1.632 4 F HN -0.034 nan 8.300 nan 0.000 0.619 5 T N 0.612 115.427 114.554 0.436 0.000 2.888 5 T HA 0.353 4.703 4.350 -0.000 0.000 0.288 5 T C -0.461 174.547 174.700 0.513 0.000 1.063 5 T CA -0.999 61.265 62.100 0.273 0.000 1.010 5 T CB 1.831 70.809 68.868 0.185 0.000 1.214 5 T HN 0.434 nan 8.240 nan 0.000 0.533 6 Q N 0.574 120.567 119.800 0.321 0.000 2.332 6 Q HA 0.488 4.828 4.340 -0.000 0.000 0.263 6 Q C -1.279 174.931 176.000 0.350 0.000 0.979 6 Q CA -0.573 55.425 55.803 0.325 0.000 0.885 6 Q CB 0.173 28.995 28.738 0.140 0.000 1.218 6 Q HN 0.650 nan 8.270 nan 0.000 0.405 7 F N 0.311 120.282 119.950 0.034 0.000 2.643 7 F HA 0.598 5.125 4.527 -0.000 0.000 0.314 7 F C -1.682 174.074 175.800 -0.074 0.000 1.096 7 F CA -1.395 56.580 58.000 -0.042 0.000 0.953 7 F CB 0.618 39.559 39.000 -0.098 0.000 1.345 7 F HN 0.146 nan 8.300 nan 0.000 0.468 8 V N 3.305 123.211 119.914 -0.013 0.000 2.408 8 V HA 0.143 4.263 4.120 -0.000 0.000 0.267 8 V C 0.556 176.542 176.094 -0.180 0.000 1.047 8 V CA -0.131 62.084 62.300 -0.141 0.000 0.937 8 V CB 0.755 32.547 31.823 -0.051 0.000 0.999 8 V HN 0.910 nan 8.190 nan 0.000 0.472 9 L N 6.418 127.419 121.223 -0.370 0.000 2.130 9 L HA 0.271 4.611 4.340 -0.000 0.000 0.200 9 L C 0.739 177.499 176.870 -0.184 0.000 1.075 9 L CA 1.666 56.320 54.840 -0.310 0.000 0.768 9 L CB 0.498 42.285 42.059 -0.454 0.000 0.933 9 L HN 0.441 nan 8.230 nan 0.000 0.451 10 V N 1.570 121.337 119.914 -0.245 0.000 2.350 10 V HA 0.280 4.400 4.120 -0.000 0.000 0.285 10 V C -0.840 175.179 176.094 -0.125 0.000 1.014 10 V CA -0.951 61.250 62.300 -0.166 0.000 0.831 10 V CB 1.046 32.737 31.823 -0.219 0.000 1.000 10 V HN 0.151 nan 8.190 nan 0.000 0.433 11 D N 4.326 124.683 120.400 -0.070 0.000 2.339 11 D HA 0.162 4.802 4.640 -0.000 0.000 0.241 11 D C 0.119 176.397 176.300 -0.037 0.000 1.183 11 D CA -0.095 53.876 54.000 -0.050 0.000 0.859 11 D CB 0.995 41.778 40.800 -0.028 0.000 1.067 11 D HN 0.439 nan 8.370 nan 0.000 0.484 12 N N 2.246 120.923 118.700 -0.038 0.000 2.275 12 N HA 0.174 4.914 4.740 -0.000 0.000 0.236 12 N C 0.638 176.137 175.510 -0.018 0.000 1.154 12 N CA 0.028 53.064 53.050 -0.024 0.000 0.866 12 N CB 0.870 39.343 38.487 -0.023 0.000 1.093 12 N HN 0.711 nan 8.380 nan 0.000 0.515 13 G N 0.413 109.202 108.800 -0.018 0.000 2.298 13 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.287 13 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.287 13 G C 1.028 175.920 174.900 -0.014 0.000 1.075 13 G CA 0.612 45.704 45.100 -0.013 0.000 0.960 13 G HN 0.675 nan 8.290 nan 0.000 0.502 14 G N -1.532 107.257 108.800 -0.018 0.000 2.579 14 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.222 14 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.222 14 G C 0.693 175.582 174.900 -0.019 0.000 1.201 14 G CA 0.879 45.969 45.100 -0.017 0.000 0.710 14 G HN 1.777 nan 8.290 nan 0.000 0.516 15 T N 1.566 116.110 114.554 -0.016 0.000 2.738 15 T HA 0.554 4.904 4.350 -0.000 0.000 0.298 15 T C 1.033 175.723 174.700 -0.017 0.000 0.962 15 T CA 1.486 63.578 62.100 -0.014 0.000 0.972 15 T CB 0.286 69.149 68.868 -0.009 0.000 0.928 15 T HN 2.130 nan 8.240 nan 0.000 0.474 16 G N 4.225 113.012 108.800 -0.021 0.000 2.171 16 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.238 16 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.238 16 G C -0.275 174.598 174.900 -0.044 0.000 1.039 16 G CA -0.545 44.541 45.100 -0.024 0.000 0.759 16 G HN 0.658 nan 8.290 nan 0.000 0.501 17 D N -0.766 119.601 120.400 -0.056 0.000 2.339 17 D HA 0.490 5.130 4.640 -0.000 0.000 0.245 17 D C 0.554 176.777 176.300 -0.128 0.000 1.115 17 D CA -0.070 53.880 54.000 -0.084 0.000 0.917 17 D CB 1.700 42.458 40.800 -0.070 0.000 1.192 17 D HN 0.122 nan 8.370 nan 0.000 0.428 18 V N 1.874 121.664 119.914 -0.205 0.000 2.328 18 V HA 0.270 4.390 4.120 -0.000 0.000 0.278 18 V C 0.407 176.316 176.094 -0.308 0.000 1.021 18 V CA -0.413 61.700 62.300 -0.312 0.000 0.838 18 V CB 1.530 32.980 31.823 -0.621 0.000 0.999 18 V HN 0.455 nan 8.190 nan 0.000 0.447 19 T N 4.651 119.063 114.554 -0.236 0.000 2.829 19 T HA 0.569 4.919 4.350 -0.000 0.000 0.282 19 T C -0.530 174.026 174.700 -0.240 0.000 0.990 19 T CA -0.178 61.786 62.100 -0.227 0.000 1.028 19 T CB 1.683 70.477 68.868 -0.123 0.000 0.951 19 T HN 0.351 nan 8.240 nan 0.000 0.460 20 V N 2.863 122.573 119.914 -0.340 0.000 2.495 20 V HA 0.831 4.951 4.120 -0.000 0.000 0.298 20 V C -0.324 175.757 176.094 -0.020 0.000 1.031 20 V CA -0.491 61.671 62.300 -0.230 0.000 0.871 20 V CB 1.520 33.077 31.823 -0.443 0.000 0.988 20 V HN 1.064 nan 8.190 nan 0.000 0.432 21 A N 7.089 129.998 122.820 0.149 0.000 2.413 21 A HA 0.955 5.275 4.320 -0.000 0.000 0.307 21 A C -2.922 174.786 177.584 0.207 0.000 1.087 21 A CA -2.088 50.083 52.037 0.223 0.000 0.750 21 A CB 1.790 20.835 19.000 0.074 0.000 1.296 21 A HN 0.634 nan 8.150 nan 0.000 0.423 22 P HA -0.021 nan 4.420 nan 0.000 0.261 22 P C 0.564 177.758 177.300 -0.176 0.000 1.173 22 P CA 1.116 63.953 63.100 -0.439 0.000 0.760 22 P CB 0.630 31.708 31.700 -1.037 0.000 0.783 23 S N 0.706 116.384 115.700 -0.036 0.000 2.744 23 S HA 0.251 4.721 4.470 -0.000 0.000 0.265 23 S C 0.243 174.891 174.600 0.079 0.000 1.065 23 S CA -0.218 58.002 58.200 0.033 0.000 1.191 23 S CB 0.031 63.281 63.200 0.083 0.000 1.150 23 S HN 0.443 nan 8.310 nan 0.000 0.646 24 N N -0.469 118.326 118.700 0.158 0.000 3.049 24 N HA 0.401 5.141 4.740 -0.000 0.000 0.244 24 N C -2.043 173.661 175.510 0.322 0.000 1.203 24 N CA -0.542 52.618 53.050 0.182 0.000 0.945 24 N CB 1.204 39.764 38.487 0.123 0.000 1.616 24 N HN 0.073 nan 8.380 nan 0.000 0.505 25 F N 1.201 121.191 119.950 0.067 0.000 2.901 25 F HA 0.545 5.072 4.527 0.000 0.000 0.329 25 F C 0.156 175.956 175.800 -0.000 0.000 1.185 25 F CA -0.182 57.837 58.000 0.032 0.000 1.114 25 F CB 0.272 39.334 39.000 0.105 0.000 1.199 25 F HN 0.583 nan 8.300 nan 0.000 0.513 26 A N 1.362 124.187 122.820 0.009 0.000 2.545 26 A HA 0.207 4.527 4.320 -0.000 0.000 0.253 26 A C 0.946 178.427 177.584 -0.172 0.000 1.074 26 A CA 0.799 52.804 52.037 -0.054 0.000 0.760 26 A CB -0.380 18.612 19.000 -0.013 0.000 1.005 26 A HN 0.575 nan 8.150 nan 0.000 0.506 27 N N 1.133 119.709 118.700 -0.206 0.000 2.818 27 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 27 N C 0.919 176.194 175.510 -0.392 0.000 1.108 27 N CA 1.737 54.647 53.050 -0.234 0.000 0.745 27 N CB -1.380 37.014 38.487 -0.154 0.000 1.104 27 N HN 2.088 nan 8.380 nan 0.000 0.557 28 G N -1.282 107.068 108.800 -0.751 0.000 2.189 28 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.267 28 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.267 28 G C 0.107 174.476 174.900 -0.885 0.000 0.975 28 G CA 0.523 44.977 45.100 -1.076 0.000 0.644 28 G HN 0.464 nan 8.290 nan 0.000 0.537 29 V N 1.677 121.219 119.914 -0.620 0.000 2.339 29 V HA 0.629 4.749 4.120 -0.000 0.000 0.261 29 V C 1.025 176.954 176.094 -0.275 0.000 1.058 29 V CA -0.280 61.827 62.300 -0.322 0.000 0.897 29 V CB 0.643 32.367 31.823 -0.164 0.000 1.052 29 V HN 0.954 nan 8.190 nan 0.000 0.480 30 A N 4.838 127.494 122.820 -0.272 0.000 2.488 30 A HA 0.466 4.786 4.320 -0.000 0.000 0.249 30 A C 0.215 177.643 177.584 -0.261 0.000 1.083 30 A CA -0.038 51.701 52.037 -0.497 0.000 0.768 30 A CB 0.271 18.535 19.000 -1.226 0.000 1.017 30 A HN 0.838 nan 8.150 nan 0.000 0.496 31 E N 2.393 122.545 120.200 -0.080 0.000 2.266 31 E HA 0.493 4.843 4.350 -0.000 0.000 0.268 31 E C -1.640 175.119 176.600 0.265 0.000 0.879 31 E CA -0.579 55.935 56.400 0.189 0.000 0.762 31 E CB 1.259 31.067 29.700 0.180 0.000 1.199 31 E HN 0.755 nan 8.360 nan 0.000 0.422 32 W N 5.128 126.611 121.300 0.304 0.000 2.915 32 W HA 0.515 5.175 4.660 -0.000 0.000 0.337 32 W C -0.340 176.263 176.519 0.140 0.000 1.102 32 W CA -0.706 56.791 57.345 0.255 0.000 1.224 32 W CB 1.705 31.346 29.460 0.302 0.000 1.416 32 W HN 0.489 nan 8.180 nan 0.000 0.503 33 I N -0.436 120.313 120.570 0.299 0.000 3.095 33 I HA 0.623 4.793 4.170 -0.000 0.000 0.310 33 I C 0.077 176.267 176.117 0.121 0.000 1.196 33 I CA -0.892 60.522 61.300 0.190 0.000 0.985 33 I CB 1.880 39.968 38.000 0.145 0.000 1.250 33 I HN 0.203 nan 8.210 nan 0.000 0.446 34 S N 1.424 117.191 115.700 0.112 0.000 2.681 34 S HA 0.356 4.826 4.470 -0.000 0.000 0.270 34 S C 0.303 174.942 174.600 0.064 0.000 1.209 34 S CA -0.618 57.624 58.200 0.069 0.000 0.988 34 S CB 1.399 64.662 63.200 0.105 0.000 1.006 34 S HN 0.661 nan 8.310 nan 0.000 0.558 35 S N 2.231 117.953 115.700 0.038 0.000 3.900 35 S HA 0.296 4.766 4.470 -0.000 0.000 0.248 35 S C -0.371 174.250 174.600 0.035 0.000 1.310 35 S CA -0.447 57.770 58.200 0.029 0.000 0.915 35 S CB -1.915 61.293 63.200 0.013 0.000 1.588 35 S HN 0.630 nan 8.310 nan 0.000 0.472 36 N N -0.053 118.671 118.700 0.040 0.000 3.243 36 N HA 0.251 4.991 4.740 -0.000 0.000 0.280 36 N C -0.959 174.563 175.510 0.021 0.000 1.545 36 N CA -0.638 52.430 53.050 0.030 0.000 0.854 36 N CB 1.501 40.014 38.487 0.043 0.000 1.612 36 N HN 0.461 nan 8.380 nan 0.000 0.577 37 S N -0.248 115.455 115.700 0.005 0.000 2.600 37 S HA 0.270 4.740 4.470 -0.000 0.000 0.265 37 S C 0.980 175.584 174.600 0.007 0.000 1.325 37 S CA -0.367 57.832 58.200 -0.001 0.000 1.002 37 S CB 1.200 64.388 63.200 -0.019 0.000 0.921 37 S HN 0.478 nan 8.310 nan 0.000 0.554 38 R N 0.619 121.126 120.500 0.013 0.000 2.236 38 R HA -0.019 4.321 4.340 -0.000 0.000 0.208 38 R C 2.270 178.578 176.300 0.014 0.000 1.036 38 R CA 1.029 57.143 56.100 0.024 0.000 1.001 38 R CB -0.431 29.890 30.300 0.035 0.000 0.896 38 R HN 0.883 nan 8.270 nan 0.000 0.464 39 S N 0.150 115.847 115.700 -0.005 0.000 2.461 39 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 39 S C 1.527 176.103 174.600 -0.041 0.000 1.005 39 S CA 0.474 58.664 58.200 -0.016 0.000 0.942 39 S CB 0.230 63.407 63.200 -0.038 0.000 0.776 39 S HN 0.302 nan 8.310 nan 0.000 0.514 40 Q N 0.534 120.305 119.800 -0.048 0.000 2.159 40 Q HA 0.518 4.858 4.340 -0.000 0.000 0.217 40 Q C 0.170 176.134 176.000 -0.060 0.000 0.818 40 Q CA -0.162 55.599 55.803 -0.069 0.000 1.008 40 Q CB 1.100 29.792 28.738 -0.076 0.000 1.148 40 Q HN 0.641 nan 8.270 nan 0.000 0.491 41 A N 0.301 123.105 122.820 -0.027 0.000 2.304 41 A HA 0.417 4.737 4.320 -0.000 0.000 0.271 41 A C -1.063 176.515 177.584 -0.010 0.000 1.091 41 A CA -0.155 51.898 52.037 0.027 0.000 0.812 41 A CB 0.281 19.318 19.000 0.062 0.000 1.056 41 A HN 0.229 nan 8.150 nan 0.000 0.489 42 Y N 0.448 120.746 120.300 -0.002 0.000 2.320 42 Y HA 0.496 5.046 4.550 -0.000 0.000 0.334 42 Y C 0.549 176.462 175.900 0.022 0.000 1.055 42 Y CA 0.459 58.553 58.100 -0.010 0.000 1.143 42 Y CB 1.451 39.889 38.460 -0.037 0.000 1.193 42 Y HN 0.694 nan 8.280 nan 0.000 0.477 43 K N 2.256 122.761 120.400 0.176 0.000 2.426 43 K HA 0.822 5.142 4.320 -0.000 0.000 0.251 43 K C -2.070 174.653 176.600 0.206 0.000 0.941 43 K CA -0.720 55.678 56.287 0.186 0.000 0.808 43 K CB 1.758 34.347 32.500 0.150 0.000 1.265 43 K HN 0.460 nan 8.250 nan 0.000 0.432 44 V N 2.270 122.358 119.914 0.290 0.000 2.686 44 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 44 V C -0.803 175.579 176.094 0.479 0.000 1.065 44 V CA -0.711 61.784 62.300 0.325 0.000 0.894 44 V CB 1.894 33.884 31.823 0.278 0.000 1.004 44 V HN 1.006 nan 8.190 nan 0.000 0.424 45 T N 0.564 115.338 114.554 0.368 0.000 2.900 45 T HA 0.743 5.093 4.350 -0.000 0.000 0.295 45 T C -0.959 173.922 174.700 0.302 0.000 1.044 45 T CA -0.731 61.576 62.100 0.345 0.000 0.995 45 T CB 1.697 70.687 68.868 0.202 0.000 1.072 45 T HN 0.943 nan 8.240 nan 0.000 0.473 46 C N 2.966 122.435 119.300 0.282 0.000 2.782 46 C HA 0.918 5.378 4.460 -0.000 0.000 0.328 46 C C -0.810 174.250 174.990 0.117 0.000 1.145 46 C CA 0.111 59.267 59.018 0.230 0.000 1.358 46 C CB 0.633 28.574 27.740 0.334 0.000 1.841 46 C HN 1.450 nan 8.230 nan 0.000 0.477 47 S N 3.786 119.540 115.700 0.089 0.000 2.579 47 S HA 0.893 5.363 4.470 -0.000 0.000 0.272 47 S C -1.218 173.342 174.600 -0.066 0.000 1.141 47 S CA -0.608 57.586 58.200 -0.010 0.000 0.843 47 S CB 1.238 64.402 63.200 -0.060 0.000 1.122 47 S HN 1.397 nan 8.310 nan 0.000 0.468 48 V N 0.384 120.188 119.914 -0.183 0.000 2.914 48 V HA 0.947 5.067 4.120 -0.000 0.000 0.314 48 V C -0.334 175.610 176.094 -0.250 0.000 1.084 48 V CA -1.085 60.981 62.300 -0.391 0.000 0.963 48 V CB 1.411 32.863 31.823 -0.618 0.000 1.025 48 V HN 1.310 nan 8.190 nan 0.000 0.432 49 R N 1.321 121.678 120.500 -0.238 0.000 2.716 49 R HA 0.608 4.948 4.340 -0.000 0.000 0.271 49 R C -1.287 174.926 176.300 -0.146 0.000 1.028 49 R CA -0.961 55.046 56.100 -0.156 0.000 0.883 49 R CB 1.835 32.068 30.300 -0.111 0.000 1.250 49 R HN 0.606 nan 8.270 nan 0.000 0.465 50 Q N 1.293 121.028 119.800 -0.109 0.000 2.361 50 Q HA 0.170 4.510 4.340 -0.000 0.000 0.250 50 Q C 0.289 176.247 176.000 -0.071 0.000 1.023 50 Q CA 0.072 55.819 55.803 -0.092 0.000 0.915 50 Q CB 1.281 29.971 28.738 -0.080 0.000 1.238 50 Q HN 0.803 nan 8.270 nan 0.000 0.451 51 S N 2.017 117.680 115.700 -0.062 0.000 2.345 51 S HA -0.067 4.403 4.470 -0.000 0.000 0.220 51 S C 0.917 175.497 174.600 -0.033 0.000 1.031 51 S CA 0.828 59.003 58.200 -0.042 0.000 0.996 51 S CB -0.202 62.981 63.200 -0.030 0.000 0.882 51 S HN 0.647 nan 8.310 nan 0.000 0.445 52 S N -0.203 115.478 115.700 -0.032 0.000 2.810 52 S HA 0.838 5.308 4.470 -0.000 0.000 0.315 52 S C 0.908 175.488 174.600 -0.034 0.000 1.138 52 S CA -0.413 57.773 58.200 -0.024 0.000 0.889 52 S CB 1.113 64.306 63.200 -0.011 0.000 1.236 52 S HN 0.547 nan 8.310 nan 0.000 0.548 53 A N -0.035 122.770 122.820 -0.026 0.000 2.121 53 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 53 A C 1.730 179.281 177.584 -0.054 0.000 1.154 53 A CA 1.391 53.407 52.037 -0.035 0.000 0.679 53 A CB -0.845 18.145 19.000 -0.017 0.000 0.795 53 A HN 0.820 nan 8.150 nan 0.000 0.458 54 Q N -0.382 119.394 119.800 -0.039 0.000 2.247 54 Q HA 0.295 4.635 4.340 -0.000 0.000 0.211 54 Q C -0.249 175.704 176.000 -0.079 0.000 0.861 54 Q CA -0.007 55.762 55.803 -0.057 0.000 0.949 54 Q CB 0.419 29.181 28.738 0.039 0.000 1.115 54 Q HN 0.440 nan 8.270 nan 0.000 0.507 55 N N 0.592 119.256 118.700 -0.059 0.000 2.321 55 N HA 0.448 5.188 4.740 -0.000 0.000 0.290 55 N C -1.141 174.332 175.510 -0.062 0.000 1.212 55 N CA -0.644 52.377 53.050 -0.049 0.000 0.767 55 N CB 1.944 40.422 38.487 -0.014 0.000 1.494 55 N HN -0.025 nan 8.380 nan 0.000 0.479 56 R N 0.684 121.150 120.500 -0.057 0.000 2.711 56 R HA 0.425 4.765 4.340 -0.000 0.000 0.284 56 R C -0.608 175.652 176.300 -0.066 0.000 0.968 56 R CA -0.688 55.358 56.100 -0.090 0.000 0.924 56 R CB 2.413 32.648 30.300 -0.108 0.000 1.162 56 R HN 0.477 nan 8.270 nan 0.000 0.465 57 K N 2.839 123.169 120.400 -0.116 0.000 2.541 57 K HA 0.245 4.565 4.320 -0.000 0.000 0.250 57 K C -1.603 174.940 176.600 -0.095 0.000 0.950 57 K CA -0.534 55.726 56.287 -0.046 0.000 0.805 57 K CB 1.089 33.579 32.500 -0.016 0.000 1.166 57 K HN 0.443 nan 8.250 nan 0.000 0.430 58 Y N 1.467 121.767 120.300 0.001 0.000 2.304 58 Y HA 0.225 4.775 4.550 -0.000 0.000 0.328 58 Y C 0.310 176.218 175.900 0.013 0.000 1.123 58 Y CA 0.049 58.153 58.100 0.007 0.000 1.218 58 Y CB 2.063 40.529 38.460 0.010 0.000 1.207 58 Y HN 0.401 nan 8.280 nan 0.000 0.495 59 T N 5.670 120.316 114.554 0.154 0.000 2.864 59 T HA 0.538 4.888 4.350 -0.000 0.000 0.310 59 T C -0.511 174.266 174.700 0.127 0.000 1.040 59 T CA -0.473 61.691 62.100 0.107 0.000 0.977 59 T CB -0.080 68.823 68.868 0.057 0.000 0.976 59 T HN 0.354 nan 8.240 nan 0.000 0.459 60 I N 3.518 124.161 120.570 0.122 0.000 2.406 60 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 60 I C -0.003 176.182 176.117 0.114 0.000 0.999 60 I CA -0.773 60.601 61.300 0.124 0.000 1.124 60 I CB 1.627 39.685 38.000 0.097 0.000 1.289 60 I HN 0.247 nan 8.210 nan 0.000 0.441 61 K N 5.546 126.027 120.400 0.135 0.000 2.345 61 K HA 0.761 5.081 4.320 -0.000 0.000 0.255 61 K C -1.386 175.304 176.600 0.149 0.000 0.934 61 K CA -0.761 55.607 56.287 0.136 0.000 0.801 61 K CB 3.026 35.608 32.500 0.138 0.000 1.137 61 K HN 0.248 nan 8.250 nan 0.000 0.424 62 V N 2.199 122.192 119.914 0.132 0.000 2.735 62 V HA 0.349 4.468 4.120 -0.000 0.000 0.310 62 V C -0.679 175.466 176.094 0.084 0.000 1.061 62 V CA -0.870 61.501 62.300 0.118 0.000 0.913 62 V CB 2.012 33.895 31.823 0.100 0.000 1.005 62 V HN 0.744 nan 8.190 nan 0.000 0.428 63 E N 2.312 122.539 120.200 0.045 0.000 2.210 63 E HA 0.699 5.049 4.350 -0.000 0.000 0.266 63 E C -1.648 174.869 176.600 -0.137 0.000 0.883 63 E CA -0.579 55.762 56.400 -0.098 0.000 0.761 63 E CB 2.687 32.336 29.700 -0.086 0.000 1.156 63 E HN 0.439 nan 8.360 nan 0.000 0.412 64 V N 4.297 124.065 119.914 -0.244 0.000 2.531 64 V HA 0.406 4.526 4.120 -0.000 0.000 0.301 64 V C -2.282 173.594 176.094 -0.363 0.000 1.034 64 V CA -1.851 60.253 62.300 -0.328 0.000 0.865 64 V CB 1.798 33.536 31.823 -0.141 0.000 0.995 64 V HN 0.593 nan 8.190 nan 0.000 0.424 65 P HA 0.250 nan 4.420 nan 0.000 0.282 65 P C -1.003 176.231 177.300 -0.110 0.000 1.249 65 P CA -0.706 62.245 63.100 -0.247 0.000 0.806 65 P CB 1.387 32.919 31.700 -0.280 0.000 0.984 66 K N 2.402 122.829 120.400 0.046 0.000 2.349 66 K HA 0.171 4.491 4.320 -0.000 0.000 0.289 66 K C 0.412 177.132 176.600 0.200 0.000 1.064 66 K CA -0.324 56.010 56.287 0.079 0.000 0.947 66 K CB 0.277 32.777 32.500 0.001 0.000 1.007 66 K HN 0.143 nan 8.250 nan 0.000 0.478 67 V N 3.580 123.561 119.914 0.112 0.000 3.125 67 V HA 0.049 4.169 4.120 -0.000 0.000 0.249 67 V C 0.749 176.932 176.094 0.149 0.000 1.113 67 V CA 0.691 63.067 62.300 0.126 0.000 1.106 67 V CB 0.025 31.896 31.823 0.081 0.000 0.768 67 V HN 0.881 nan 8.190 nan 0.000 0.468 68 A N 1.111 124.001 122.820 0.116 0.000 2.522 68 A HA 0.380 4.700 4.320 -0.000 0.000 0.256 68 A C 1.320 179.005 177.584 0.170 0.000 1.086 68 A CA 0.871 52.966 52.037 0.098 0.000 0.763 68 A CB -0.648 18.377 19.000 0.041 0.000 1.024 68 A HN 1.393 nan 8.150 nan 0.000 0.502 69 T N -0.727 113.923 114.554 0.159 0.000 5.888 69 T HA -0.274 4.076 4.350 -0.000 0.000 0.275 69 T C 0.234 175.086 174.700 0.253 0.000 2.123 69 T CA 1.460 63.679 62.100 0.198 0.000 3.523 69 T CB -2.438 66.551 68.868 0.200 0.000 1.240 69 T HN 1.445 nan 8.240 nan 0.000 1.133 70 Q N 0.792 120.718 119.800 0.210 0.000 2.364 70 Q HA 0.401 4.741 4.340 -0.000 0.000 0.267 70 Q C -0.780 175.177 176.000 -0.071 0.000 0.999 70 Q CA 0.411 56.217 55.803 0.006 0.000 0.886 70 Q CB 0.670 29.434 28.738 0.043 0.000 1.243 70 Q HN 0.511 nan 8.270 nan 0.000 0.415 71 T N 4.007 118.451 114.554 -0.184 0.000 2.821 71 T HA 0.283 4.633 4.350 -0.000 0.000 0.307 71 T C -0.599 174.022 174.700 -0.131 0.000 1.034 71 T CA -0.589 61.436 62.100 -0.125 0.000 0.953 71 T CB 0.806 69.595 68.868 -0.132 0.000 0.968 71 T HN 0.471 nan 8.240 nan 0.000 0.462 72 V N 2.959 122.826 119.914 -0.078 0.000 2.540 72 V HA 0.380 4.500 4.120 -0.000 0.000 0.297 72 V C 1.623 177.678 176.094 -0.066 0.000 1.024 72 V CA 0.590 62.851 62.300 -0.065 0.000 1.105 72 V CB -0.141 31.663 31.823 -0.032 0.000 0.938 72 V HN 1.199 nan 8.190 nan 0.000 0.482 73 G N 3.181 111.938 108.800 -0.072 0.000 2.179 73 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.260 73 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.260 73 G C 0.522 175.374 174.900 -0.079 0.000 0.977 73 G CA 0.005 45.068 45.100 -0.062 0.000 0.641 73 G HN 1.399 nan 8.290 nan 0.000 0.533 74 G N -1.223 107.508 108.800 -0.115 0.000 2.547 74 G HA2 0.597 4.557 3.960 -0.000 0.000 0.291 74 G HA3 0.597 4.557 3.960 -0.000 0.000 0.291 74 G C -0.124 174.683 174.900 -0.155 0.000 1.211 74 G CA 0.032 45.055 45.100 -0.129 0.000 0.950 74 G HN 0.890 nan 8.290 nan 0.000 0.504 75 V N 1.151 120.983 119.914 -0.138 0.000 2.334 75 V HA 0.256 4.376 4.120 -0.000 0.000 0.267 75 V C -0.243 175.741 176.094 -0.184 0.000 1.040 75 V CA -0.269 61.953 62.300 -0.130 0.000 0.866 75 V CB 0.575 32.353 31.823 -0.075 0.000 1.019 75 V HN 0.715 nan 8.190 nan 0.000 0.468 76 E N 5.740 125.771 120.200 -0.282 0.000 2.129 76 E HA 0.589 4.939 4.350 -0.000 0.000 0.268 76 E C -1.257 175.241 176.600 -0.169 0.000 0.900 76 E CA -0.671 55.474 56.400 -0.425 0.000 0.755 76 E CB 1.818 30.828 29.700 -1.150 0.000 1.117 76 E HN 0.300 nan 8.360 nan 0.000 0.410 77 L N 3.678 124.920 121.223 0.032 0.000 2.370 77 L HA 0.533 4.873 4.340 -0.000 0.000 0.266 77 L C -2.067 174.945 176.870 0.237 0.000 1.002 77 L CA -2.298 52.625 54.840 0.139 0.000 0.818 77 L CB 0.952 43.054 42.059 0.072 0.000 1.325 77 L HN 0.486 nan 8.230 nan 0.000 0.418 78 P HA 0.193 nan 4.420 nan 0.000 0.275 78 P C 0.946 178.398 177.300 0.253 0.000 1.228 78 P CA -0.417 62.787 63.100 0.173 0.000 0.786 78 P CB 1.600 33.367 31.700 0.113 0.000 0.927 79 V N 2.336 122.363 119.914 0.188 0.000 2.392 79 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 79 V C 2.574 178.810 176.094 0.237 0.000 1.059 79 V CA 2.604 65.028 62.300 0.208 0.000 1.051 79 V CB -1.459 30.454 31.823 0.151 0.000 0.658 79 V HN 0.779 nan 8.190 nan 0.000 0.455 80 A N -0.498 122.433 122.820 0.185 0.000 2.125 80 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 80 A C 2.222 179.865 177.584 0.097 0.000 1.156 80 A CA 1.726 53.862 52.037 0.165 0.000 0.671 80 A CB -0.412 18.650 19.000 0.104 0.000 0.794 80 A HN 0.594 nan 8.150 nan 0.000 0.459 81 A N -2.560 120.292 122.820 0.053 0.000 2.147 81 A HA 0.200 4.520 4.320 -0.000 0.000 0.211 81 A C 1.369 178.740 177.584 -0.355 0.000 1.160 81 A CA 0.326 52.263 52.037 -0.167 0.000 0.781 81 A CB -0.408 18.447 19.000 -0.242 0.000 0.842 81 A HN 0.680 nan 8.150 nan 0.000 0.475 82 W N 0.193 121.490 121.300 -0.005 0.000 3.132 82 W HA 0.381 5.041 4.660 -0.000 0.000 0.364 82 W C 0.337 176.803 176.519 -0.089 0.000 1.129 82 W CA -0.283 57.038 57.345 -0.040 0.000 1.815 82 W CB 0.589 30.029 29.460 -0.034 0.000 1.099 82 W HN -0.014 nan 8.180 nan 0.000 0.605 83 R N -0.213 120.315 120.500 0.047 0.000 2.651 83 R HA 0.521 4.861 4.340 -0.000 0.000 0.278 83 R C -0.688 175.438 176.300 -0.290 0.000 1.010 83 R CA -0.660 55.337 56.100 -0.171 0.000 0.896 83 R CB 2.146 32.273 30.300 -0.288 0.000 1.211 83 R HN -0.303 nan 8.270 nan 0.000 0.456 84 S N 1.546 117.016 115.700 -0.383 0.000 2.501 84 S HA 0.522 4.992 4.470 -0.000 0.000 0.301 84 S C -1.294 173.050 174.600 -0.427 0.000 1.096 84 S CA -0.574 57.475 58.200 -0.251 0.000 1.063 84 S CB 0.771 63.899 63.200 -0.119 0.000 1.042 84 S HN 0.357 nan 8.310 nan 0.000 0.494 85 Y N 1.718 122.027 120.300 0.015 0.000 2.350 85 Y HA 0.599 5.149 4.550 0.000 0.000 0.338 85 Y C -0.384 175.532 175.900 0.028 0.000 0.961 85 Y CA -0.981 57.133 58.100 0.024 0.000 1.100 85 Y CB 1.204 39.678 38.460 0.024 0.000 1.179 85 Y HN 0.479 nan 8.280 nan 0.000 0.454 86 L N 4.569 125.888 121.223 0.160 0.000 2.322 86 L HA 0.584 4.924 4.340 -0.000 0.000 0.281 86 L C -1.135 175.806 176.870 0.117 0.000 1.014 86 L CA -0.448 54.460 54.840 0.113 0.000 0.815 86 L CB 1.339 43.446 42.059 0.080 0.000 1.247 86 L HN 0.694 nan 8.230 nan 0.000 0.421 87 N N 5.942 124.698 118.700 0.093 0.000 2.461 87 N HA 0.444 5.184 4.740 -0.000 0.000 0.284 87 N C -1.741 173.807 175.510 0.065 0.000 1.049 87 N CA -0.319 52.780 53.050 0.081 0.000 0.889 87 N CB 1.500 40.029 38.487 0.070 0.000 1.365 87 N HN 0.719 nan 8.380 nan 0.000 0.499 88 M N 2.028 121.668 119.600 0.066 0.000 2.243 88 M HA 0.332 4.812 4.480 -0.000 0.000 0.324 88 M C -0.645 175.694 176.300 0.066 0.000 1.031 88 M CA -0.475 54.859 55.300 0.057 0.000 0.949 88 M CB 2.071 34.702 32.600 0.051 0.000 1.615 88 M HN 0.208 nan 8.290 nan 0.000 0.430 89 E N 3.295 123.530 120.200 0.058 0.000 2.182 89 E HA 0.369 4.719 4.350 -0.000 0.000 0.258 89 E C -1.641 175.001 176.600 0.070 0.000 0.879 89 E CA -0.730 55.710 56.400 0.066 0.000 0.754 89 E CB 2.400 32.129 29.700 0.048 0.000 1.162 89 E HN 0.376 nan 8.360 nan 0.000 0.419 90 L N 3.308 124.594 121.223 0.105 0.000 2.276 90 L HA 0.346 4.686 4.340 -0.000 0.000 0.286 90 L C -0.711 176.240 176.870 0.135 0.000 1.024 90 L CA -0.036 54.867 54.840 0.106 0.000 0.826 90 L CB 1.480 43.595 42.059 0.093 0.000 1.211 90 L HN 0.261 nan 8.230 nan 0.000 0.422 91 T N 6.957 121.563 114.554 0.087 0.000 2.749 91 T HA 0.591 4.941 4.350 -0.000 0.000 0.287 91 T C -0.075 174.670 174.700 0.074 0.000 0.970 91 T CA 0.022 62.165 62.100 0.072 0.000 0.980 91 T CB 0.321 69.216 68.868 0.045 0.000 0.924 91 T HN 0.423 nan 8.240 nan 0.000 0.456 92 I N 5.429 126.047 120.570 0.080 0.000 2.439 92 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 92 I C -2.491 173.648 176.117 0.037 0.000 1.021 92 I CA -2.759 58.585 61.300 0.074 0.000 1.091 92 I CB 2.170 40.239 38.000 0.115 0.000 1.242 92 I HN 0.279 nan 8.210 nan 0.000 0.439 93 P HA 0.065 nan 4.420 nan 0.000 0.266 93 P C 1.275 178.524 177.300 -0.084 0.000 1.195 93 P CA -0.115 62.998 63.100 0.022 0.000 0.768 93 P CB 0.545 32.334 31.700 0.147 0.000 0.838 94 I N -1.643 118.755 120.570 -0.288 0.000 2.657 94 I HA -0.236 3.934 4.170 -0.000 0.000 0.261 94 I C 0.795 176.634 176.117 -0.463 0.000 1.212 94 I CA 1.648 62.705 61.300 -0.404 0.000 1.453 94 I CB -0.792 36.908 38.000 -0.499 0.000 1.092 94 I HN 0.129 nan 8.210 nan 0.000 0.452 95 F N 2.380 122.338 119.950 0.013 0.000 2.558 95 F HA 0.333 4.860 4.527 -0.000 0.000 0.298 95 F C 1.984 177.793 175.800 0.015 0.000 1.119 95 F CA -0.010 57.998 58.000 0.012 0.000 1.451 95 F CB -0.702 38.304 39.000 0.010 0.000 1.091 95 F HN 0.017 nan 8.300 nan 0.000 0.563 96 A N 1.463 124.356 122.820 0.120 0.000 2.505 96 A HA 0.310 4.630 4.320 -0.000 0.000 0.271 96 A C 0.935 178.557 177.584 0.062 0.000 1.112 96 A CA 0.170 52.261 52.037 0.090 0.000 0.781 96 A CB -0.780 18.262 19.000 0.070 0.000 1.059 96 A HN 0.345 nan 8.150 nan 0.000 0.508 97 T N 1.161 115.753 114.554 0.063 0.000 2.689 97 T HA 0.100 4.450 4.350 -0.000 0.000 0.308 97 T C 1.120 175.842 174.700 0.036 0.000 1.021 97 T CA 0.176 62.304 62.100 0.046 0.000 0.973 97 T CB 0.226 69.120 68.868 0.043 0.000 1.113 97 T HN 0.488 nan 8.240 nan 0.000 0.522 98 N N 0.166 118.883 118.700 0.028 0.000 2.188 98 N HA -0.035 4.705 4.740 -0.000 0.000 0.184 98 N C 2.239 177.759 175.510 0.016 0.000 1.018 98 N CA 1.240 54.304 53.050 0.022 0.000 0.858 98 N CB -0.824 37.674 38.487 0.019 0.000 0.989 98 N HN 0.598 nan 8.380 nan 0.000 0.426 99 S N 0.667 116.377 115.700 0.017 0.000 2.399 99 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 99 S C 1.136 175.744 174.600 0.013 0.000 1.022 99 S CA 0.912 59.120 58.200 0.012 0.000 0.983 99 S CB -0.161 63.047 63.200 0.013 0.000 0.803 99 S HN 0.332 nan 8.310 nan 0.000 0.480 100 D N 0.940 121.353 120.400 0.022 0.000 2.097 100 D HA -0.044 4.596 4.640 -0.000 0.000 0.197 100 D C 2.024 178.334 176.300 0.017 0.000 0.984 100 D CA 0.830 54.844 54.000 0.025 0.000 0.826 100 D CB -0.539 40.286 40.800 0.041 0.000 0.973 100 D HN 0.349 nan 8.370 nan 0.000 0.460 101 C N 1.033 120.343 119.300 0.017 0.000 2.422 101 C HA -0.068 4.392 4.460 -0.000 0.000 0.279 101 C C 2.486 177.466 174.990 -0.016 0.000 1.305 101 C CA 0.374 59.394 59.018 0.004 0.000 1.757 101 C CB -0.777 26.970 27.740 0.012 0.000 1.962 101 C HN 0.400 nan 8.230 nan 0.000 0.499 102 E N 0.338 120.531 120.200 -0.011 0.000 2.107 102 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 102 E C 2.002 178.591 176.600 -0.018 0.000 0.982 102 E CA 0.709 57.098 56.400 -0.019 0.000 0.809 102 E CB -0.206 29.487 29.700 -0.012 0.000 0.756 102 E HN 0.581 nan 8.360 nan 0.000 0.459 103 L N 0.979 122.197 121.223 -0.009 0.000 2.141 103 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 103 L C 2.062 178.925 176.870 -0.012 0.000 1.094 103 L CA 1.128 55.964 54.840 -0.008 0.000 0.763 103 L CB 0.003 42.061 42.059 -0.000 0.000 0.908 103 L HN 0.095 nan 8.230 nan 0.000 0.437 104 I N -1.723 118.838 120.570 -0.014 0.000 2.315 104 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 104 I C 2.223 178.320 176.117 -0.034 0.000 1.117 104 I CA 0.856 62.145 61.300 -0.018 0.000 1.404 104 I CB -0.263 37.727 38.000 -0.015 0.000 1.071 104 I HN 0.039 nan 8.210 nan 0.000 0.419 105 V N 0.925 120.811 119.914 -0.047 0.000 2.515 105 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 105 V C 2.351 178.418 176.094 -0.044 0.000 1.058 105 V CA 1.692 63.956 62.300 -0.060 0.000 1.064 105 V CB -0.688 31.093 31.823 -0.071 0.000 0.675 105 V HN 0.394 nan 8.190 nan 0.000 0.461 106 K N 0.303 120.684 120.400 -0.032 0.000 2.062 106 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 106 K C 2.359 178.946 176.600 -0.021 0.000 1.051 106 K CA 1.225 57.497 56.287 -0.024 0.000 0.941 106 K CB -0.376 32.113 32.500 -0.018 0.000 0.719 106 K HN 0.436 nan 8.250 nan 0.000 0.440 107 A N 1.435 124.244 122.820 -0.018 0.000 1.940 107 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 107 A C 2.107 179.682 177.584 -0.016 0.000 1.176 107 A CA 1.591 53.620 52.037 -0.014 0.000 0.631 107 A CB -0.475 18.519 19.000 -0.010 0.000 0.814 107 A HN 0.199 nan 8.150 nan 0.000 0.446 108 M N -1.412 118.174 119.600 -0.023 0.000 2.200 108 M HA -0.159 4.321 4.480 -0.000 0.000 0.265 108 M C 2.391 178.677 176.300 -0.022 0.000 1.066 108 M CA 1.413 56.699 55.300 -0.024 0.000 1.127 108 M CB -0.368 32.210 32.600 -0.036 0.000 1.379 108 M HN 0.489 nan 8.290 nan 0.000 0.420 109 Q N -0.130 119.655 119.800 -0.026 0.000 2.119 109 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 109 Q C 2.203 178.194 176.000 -0.016 0.000 0.972 109 Q CA 1.354 57.143 55.803 -0.022 0.000 0.847 109 Q CB -0.286 28.436 28.738 -0.026 0.000 0.903 109 Q HN 0.655 nan 8.270 nan 0.000 0.433 110 G N 1.021 109.812 108.800 -0.015 0.000 2.402 110 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 110 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 110 G C 1.390 176.284 174.900 -0.011 0.000 1.162 110 G CA 0.459 45.551 45.100 -0.012 0.000 0.777 110 G HN 0.252 nan 8.290 nan 0.000 0.539 111 L N 0.181 121.397 121.223 -0.010 0.000 2.042 111 L HA 0.051 4.391 4.340 -0.000 0.000 0.210 111 L C 2.309 179.175 176.870 -0.007 0.000 1.076 111 L CA 1.509 56.344 54.840 -0.008 0.000 0.749 111 L CB -0.126 41.929 42.059 -0.007 0.000 0.893 111 L HN 0.184 nan 8.230 nan 0.000 0.432 112 L N -0.780 120.439 121.223 -0.006 0.000 2.592 112 L HA 0.077 4.417 4.340 -0.000 0.000 0.227 112 L C 0.981 177.849 176.870 -0.004 0.000 1.127 112 L CA -0.180 54.658 54.840 -0.003 0.000 0.884 112 L CB -0.431 41.627 42.059 -0.002 0.000 1.065 112 L HN 0.113 nan 8.230 nan 0.000 0.457 113 K N 1.196 121.592 120.400 -0.006 0.000 2.436 113 K HA -0.021 4.299 4.320 -0.000 0.000 0.275 113 K C -0.318 176.279 176.600 -0.004 0.000 0.999 113 K CA -0.333 55.950 56.287 -0.006 0.000 0.980 113 K CB 0.579 33.074 32.500 -0.008 0.000 0.919 113 K HN -0.130 nan 8.250 nan 0.000 0.484 114 D N 1.499 121.897 120.400 -0.003 0.000 2.488 114 D HA 0.091 4.731 4.640 -0.000 0.000 0.238 114 D C 1.036 177.334 176.300 -0.003 0.000 1.138 114 D CA 1.876 55.875 54.000 -0.001 0.000 0.873 114 D CB 0.617 41.417 40.800 -0.000 0.000 1.183 114 D HN 0.753 nan 8.370 nan 0.000 0.458 115 G N 2.621 111.419 108.800 -0.003 0.000 2.241 115 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 115 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 115 G C 0.531 175.424 174.900 -0.012 0.000 0.998 115 G CA -0.206 44.890 45.100 -0.006 0.000 0.621 115 G HN 0.547 nan 8.290 nan 0.000 0.519 116 N N 1.578 120.270 118.700 -0.012 0.000 2.467 116 N HA 0.437 5.177 4.740 -0.000 0.000 0.262 116 N C -1.036 174.460 175.510 -0.023 0.000 1.234 116 N CA -1.283 51.756 53.050 -0.018 0.000 0.952 116 N CB 0.891 39.370 38.487 -0.015 0.000 1.158 116 N HN 0.028 nan 8.380 nan 0.000 0.463 117 P HA -0.168 nan 4.420 nan 0.000 0.214 117 P C 1.416 178.697 177.300 -0.032 0.000 1.169 117 P CA 1.172 64.243 63.100 -0.048 0.000 0.908 117 P CB 0.215 31.879 31.700 -0.060 0.000 0.791 118 I N -0.253 120.305 120.570 -0.020 0.000 2.091 118 I HA -0.184 3.986 4.170 -0.000 0.000 0.239 118 I C -0.459 175.658 176.117 0.000 0.000 1.061 118 I CA 2.509 63.804 61.300 -0.008 0.000 1.317 118 I CB -3.102 34.895 38.000 -0.004 0.000 1.031 118 I HN 0.098 nan 8.210 nan 0.000 0.401 119 P HA -0.079 nan 4.420 nan 0.000 0.218 119 P C 1.775 179.081 177.300 0.010 0.000 1.148 119 P CA 1.439 64.543 63.100 0.007 0.000 0.822 119 P CB -0.078 31.625 31.700 0.004 0.000 0.784 120 S N 0.069 115.773 115.700 0.006 0.000 2.423 120 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 120 S C 2.171 176.788 174.600 0.029 0.000 1.014 120 S CA 1.162 59.370 58.200 0.014 0.000 0.965 120 S CB -0.730 62.472 63.200 0.003 0.000 0.785 120 S HN 0.201 nan 8.310 nan 0.000 0.495 121 A N 1.608 124.442 122.820 0.024 0.000 1.874 121 A HA 0.107 4.427 4.320 -0.000 0.000 0.214 121 A C 2.041 179.652 177.584 0.045 0.000 1.189 121 A CA 0.782 52.848 52.037 0.048 0.000 0.615 121 A CB -0.647 18.373 19.000 0.033 0.000 0.830 121 A HN 0.418 nan 8.150 nan 0.000 0.443 122 I N 0.184 120.772 120.570 0.030 0.000 2.163 122 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 122 I C 2.830 178.962 176.117 0.024 0.000 1.085 122 I CA 1.320 62.635 61.300 0.026 0.000 1.347 122 I CB -0.215 37.797 38.000 0.021 0.000 1.044 122 I HN 0.334 nan 8.210 nan 0.000 0.408 123 A N 0.113 122.948 122.820 0.024 0.000 2.172 123 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 123 A C 2.028 179.626 177.584 0.024 0.000 1.154 123 A CA 1.542 53.592 52.037 0.022 0.000 0.701 123 A CB -0.522 18.491 19.000 0.021 0.000 0.789 123 A HN 0.450 nan 8.150 nan 0.000 0.465 124 A N -1.298 121.542 122.820 0.033 0.000 2.535 124 A HA 0.375 4.695 4.320 -0.000 0.000 0.273 124 A C 0.618 178.220 177.584 0.029 0.000 1.267 124 A CA 0.065 52.123 52.037 0.036 0.000 0.940 124 A CB -0.207 18.828 19.000 0.059 0.000 1.101 124 A HN 0.340 nan 8.150 nan 0.000 0.521 125 N N 0.092 118.806 118.700 0.023 0.000 2.725 125 N HA -0.134 4.606 4.740 -0.000 0.000 0.249 125 N C -0.186 175.338 175.510 0.024 0.000 1.103 125 N CA 1.286 54.344 53.050 0.015 0.000 0.707 125 N CB -1.171 37.315 38.487 -0.001 0.000 1.043 125 N HN 0.505 nan 8.380 nan 0.000 0.553 126 S N -1.768 113.963 115.700 0.052 0.000 2.806 126 S HA 0.891 5.361 4.470 -0.000 0.000 0.315 126 S C 0.903 175.560 174.600 0.095 0.000 1.127 126 S CA -0.152 58.098 58.200 0.083 0.000 0.918 126 S CB 2.313 65.611 63.200 0.163 0.000 1.240 126 S HN 0.383 nan 8.310 nan 0.000 0.552 127 G N -0.145 108.739 108.800 0.139 0.000 3.119 127 G HA2 0.636 4.596 3.960 -0.000 0.000 0.206 127 G HA3 0.636 4.596 3.960 -0.000 0.000 0.206 127 G C -1.102 173.889 174.900 0.152 0.000 1.313 127 G CA -0.570 44.598 45.100 0.114 0.000 1.010 127 G HN 0.498 nan 8.290 nan 0.000 0.578 128 I N 1.002 121.626 120.570 0.090 0.000 2.353 128 I HA 0.461 4.631 4.170 -0.000 0.000 0.293 128 I C -0.472 175.686 176.117 0.070 0.000 0.992 128 I CA -0.556 60.742 61.300 -0.004 0.000 1.268 128 I CB 0.488 38.471 38.000 -0.029 0.000 1.387 128 I HN 0.659 nan 8.210 nan 0.000 0.478 129 Y N 0.000 120.300 120.300 0.000 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758