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 3lvl_1_A DATA FIRST_RESID 2 DATA SEQUENCE AYSEKVIDHY ENPRNVGSFD NNDENVGSGM VGAPACGDVM KLQIKVNDEG DATA SEQUENCE IIEDARFKTY GCGSAIASSS LVTEWVKGKS LDEAQAIKNT DIAEELELPP DATA SEQUENCE VKIHCSILAE DAIKAAIADY KSKRE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.356 177.584 -0.381 0.000 1.274 2 A CA 0.000 51.808 52.037 -0.382 0.000 0.836 2 A CB 0.000 18.758 19.000 -0.404 0.000 0.831 3 Y N 1.507 121.783 120.300 -0.041 0.000 2.316 3 Y HA 0.548 5.098 4.550 -0.000 0.000 0.324 3 Y C 1.338 177.223 175.900 -0.026 0.000 1.267 3 Y CA 0.177 58.249 58.100 -0.045 0.000 1.311 3 Y CB 0.800 39.222 38.460 -0.063 0.000 1.267 3 Y HN 0.318 nan 8.280 nan 0.000 0.516 4 S N -0.229 115.555 115.700 0.141 0.000 2.652 4 S HA 0.131 4.601 4.470 -0.000 0.000 0.270 4 S C 0.976 175.629 174.600 0.088 0.000 1.243 4 S CA -0.443 57.805 58.200 0.080 0.000 0.999 4 S CB 1.453 64.682 63.200 0.049 0.000 0.973 4 S HN 0.877 nan 8.310 nan 0.000 0.544 5 E N 1.183 121.424 120.200 0.067 0.000 2.051 5 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 5 E C 1.753 178.399 176.600 0.076 0.000 0.991 5 E CA 1.195 57.635 56.400 0.066 0.000 0.799 5 E CB -0.193 29.538 29.700 0.052 0.000 0.748 5 E HN 0.740 nan 8.360 nan 0.000 0.449 6 K N 0.018 120.465 120.400 0.080 0.000 2.103 6 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 6 K C 2.145 178.831 176.600 0.144 0.000 1.048 6 K CA 1.377 57.734 56.287 0.118 0.000 0.930 6 K CB -0.031 32.526 32.500 0.096 0.000 0.716 6 K HN 0.066 nan 8.250 nan 0.000 0.444 7 V N 1.878 121.841 119.914 0.081 0.000 2.343 7 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 7 V C 2.221 178.373 176.094 0.097 0.000 1.051 7 V CA 1.383 63.720 62.300 0.061 0.000 1.036 7 V CB -0.399 31.443 31.823 0.030 0.000 0.654 7 V HN 0.270 nan 8.190 nan 0.000 0.451 8 I N 0.471 121.092 120.570 0.086 0.000 2.163 8 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 8 I C 2.495 178.680 176.117 0.113 0.000 1.085 8 I CA 2.002 63.362 61.300 0.100 0.000 1.347 8 I CB -1.294 36.755 38.000 0.081 0.000 1.044 8 I HN 0.442 nan 8.210 nan 0.000 0.408 9 D N 0.576 121.025 120.400 0.081 0.000 2.106 9 D HA -0.260 4.380 4.640 -0.000 0.000 0.191 9 D C 2.163 178.451 176.300 -0.020 0.000 0.997 9 D CA 1.734 55.743 54.000 0.016 0.000 0.834 9 D CB -0.251 40.548 40.800 -0.001 0.000 0.956 9 D HN 0.419 nan 8.370 nan 0.000 0.448 10 H N -1.454 117.621 119.070 0.009 0.000 2.428 10 H HA -0.128 4.428 4.556 -0.000 0.000 0.296 10 H C 1.928 177.272 175.328 0.026 0.000 1.062 10 H CA 1.222 57.265 56.048 -0.007 0.000 1.350 10 H CB -0.132 29.599 29.762 -0.052 0.000 1.403 10 H HN 0.328 nan 8.280 nan 0.000 0.533 11 Y N 2.053 122.377 120.300 0.040 0.000 2.163 11 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 11 Y C 2.082 177.971 175.900 -0.019 0.000 1.136 11 Y CA 1.392 59.484 58.100 -0.014 0.000 1.147 11 Y CB -0.047 38.358 38.460 -0.092 0.000 0.987 11 Y HN 0.085 nan 8.280 nan 0.000 0.509 12 E N -0.278 119.795 120.200 -0.212 0.000 2.285 12 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 12 E C -0.075 176.405 176.600 -0.199 0.000 0.997 12 E CA 0.726 56.946 56.400 -0.300 0.000 0.845 12 E CB -0.057 29.576 29.700 -0.113 0.000 0.782 12 E HN 0.533 nan 8.360 nan 0.000 0.491 13 N N 1.307 119.928 118.700 -0.132 0.000 2.752 13 N HA 0.132 4.872 4.740 -0.000 0.000 0.260 13 N C -2.777 172.685 175.510 -0.079 0.000 1.562 13 N CA -1.043 51.942 53.050 -0.108 0.000 0.788 13 N CB 1.387 39.810 38.487 -0.107 0.000 1.192 13 N HN -0.020 nan 8.380 nan 0.000 0.503 14 P HA 0.073 nan 4.420 nan 0.000 0.271 14 P C -0.704 176.678 177.300 0.136 0.000 1.216 14 P CA 0.038 63.213 63.100 0.124 0.000 0.771 14 P CB 0.953 32.798 31.700 0.241 0.000 0.864 15 R N 2.849 123.451 120.500 0.169 0.000 2.255 15 R HA 0.316 4.656 4.340 -0.000 0.000 0.326 15 R C 0.096 176.548 176.300 0.253 0.000 0.986 15 R CA -0.493 55.688 56.100 0.136 0.000 0.847 15 R CB 0.021 30.363 30.300 0.071 0.000 1.111 15 R HN 0.490 nan 8.270 nan 0.000 0.452 16 N N -0.136 118.672 118.700 0.180 0.000 2.924 16 N HA -0.152 4.588 4.740 -0.000 0.000 0.246 16 N C -0.647 174.931 175.510 0.112 0.000 1.120 16 N CA 0.332 53.481 53.050 0.166 0.000 0.691 16 N CB -0.714 37.894 38.487 0.202 0.000 1.036 16 N HN 0.369 nan 8.380 nan 0.000 0.557 17 V N -1.311 118.558 119.914 -0.076 0.000 2.686 17 V HA 0.940 5.060 4.120 -0.000 0.000 0.295 17 V C 1.274 177.189 176.094 -0.299 0.000 1.055 17 V CA 0.466 62.520 62.300 -0.409 0.000 1.050 17 V CB 1.158 32.763 31.823 -0.364 0.000 0.984 17 V HN 0.501 nan 8.190 nan 0.000 0.482 18 G N 2.882 111.464 108.800 -0.363 0.000 2.346 18 G HA2 0.499 4.459 3.960 -0.000 0.000 0.294 18 G HA3 0.499 4.459 3.960 -0.000 0.000 0.294 18 G C -0.671 174.039 174.900 -0.318 0.000 1.294 18 G CA -0.171 44.762 45.100 -0.279 0.000 0.962 18 G HN 2.131 nan 8.290 nan 0.000 0.508 19 S N -1.261 114.264 115.700 -0.292 0.000 2.579 19 S HA 0.856 5.326 4.470 -0.000 0.000 0.272 19 S C -1.256 173.210 174.600 -0.223 0.000 1.141 19 S CA -0.853 57.180 58.200 -0.278 0.000 0.843 19 S CB 2.063 65.189 63.200 -0.124 0.000 1.122 19 S HN 1.068 nan 8.310 nan 0.000 0.468 20 F N 1.242 121.197 119.950 0.009 0.000 2.450 20 F HA 0.483 5.009 4.527 -0.000 0.000 0.328 20 F C 0.904 176.712 175.800 0.015 0.000 1.068 20 F CA -1.299 56.709 58.000 0.013 0.000 1.007 20 F CB 0.594 39.607 39.000 0.021 0.000 1.251 20 F HN 0.694 nan 8.300 nan 0.000 0.492 21 D N 1.045 121.593 120.400 0.247 0.000 2.401 21 D HA -0.044 4.596 4.640 -0.000 0.000 0.254 21 D C 0.459 176.829 176.300 0.117 0.000 1.192 21 D CA 0.306 54.383 54.000 0.128 0.000 0.885 21 D CB 0.415 41.264 40.800 0.082 0.000 1.147 21 D HN 0.422 nan 8.370 nan 0.000 0.478 22 N N 2.733 121.488 118.700 0.092 0.000 2.571 22 N HA -0.053 4.687 4.740 -0.000 0.000 0.189 22 N C -0.041 175.507 175.510 0.064 0.000 1.154 22 N CA 0.370 53.470 53.050 0.083 0.000 0.907 22 N CB 0.164 38.690 38.487 0.064 0.000 0.977 22 N HN 0.332 nan 8.380 nan 0.000 0.449 23 N N -0.649 118.083 118.700 0.053 0.000 2.291 23 N HA 0.025 4.764 4.740 -0.000 0.000 0.244 23 N C -0.023 175.508 175.510 0.034 0.000 1.216 23 N CA -0.004 53.069 53.050 0.039 0.000 0.879 23 N CB 0.673 39.177 38.487 0.028 0.000 1.167 23 N HN 0.101 nan 8.380 nan 0.000 0.515 24 D N 1.143 121.567 120.400 0.040 0.000 2.350 24 D HA -0.106 4.534 4.640 -0.000 0.000 0.216 24 D C 1.087 177.400 176.300 0.022 0.000 0.968 24 D CA 0.687 54.697 54.000 0.017 0.000 0.894 24 D CB 0.372 41.164 40.800 -0.014 0.000 0.909 24 D HN 0.358 nan 8.370 nan 0.000 0.520 25 E N -1.477 118.751 120.200 0.046 0.000 4.976 25 E HA -0.366 3.984 4.350 -0.000 0.000 0.222 25 E C 0.907 177.585 176.600 0.129 0.000 0.944 25 E CA 1.292 57.727 56.400 0.059 0.000 1.778 25 E CB -1.298 28.421 29.700 0.031 0.000 1.790 25 E HN 0.203 nan 8.360 nan 0.000 0.404 26 N N 0.062 118.814 118.700 0.086 0.000 2.412 26 N HA 0.072 4.811 4.740 -0.000 0.000 0.184 26 N C -0.626 174.913 175.510 0.049 0.000 1.101 26 N CA 0.822 53.918 53.050 0.078 0.000 0.881 26 N CB 0.651 39.110 38.487 -0.047 0.000 0.969 26 N HN 0.061 nan 8.380 nan 0.000 0.459 27 V N -0.027 119.942 119.914 0.092 0.000 2.459 27 V HA 0.654 4.774 4.120 -0.000 0.000 0.295 27 V C 0.421 176.644 176.094 0.216 0.000 1.029 27 V CA -0.930 61.419 62.300 0.082 0.000 0.874 27 V CB 1.428 33.286 31.823 0.058 0.000 0.985 27 V HN 0.092 nan 8.190 nan 0.000 0.438 28 G N 2.766 111.691 108.800 0.208 0.000 2.502 28 G HA2 0.601 4.561 3.960 -0.000 0.000 0.311 28 G HA3 0.601 4.561 3.960 -0.000 0.000 0.311 28 G C -0.371 174.628 174.900 0.164 0.000 1.270 28 G CA -0.374 44.867 45.100 0.235 0.000 0.948 28 G HN 0.780 nan 8.290 nan 0.000 0.487 29 S N 1.003 116.787 115.700 0.141 0.000 2.473 29 S HA 0.840 5.310 4.470 -0.000 0.000 0.307 29 S C -0.052 174.603 174.600 0.092 0.000 1.094 29 S CA -0.801 57.471 58.200 0.119 0.000 1.070 29 S CB 2.338 65.607 63.200 0.115 0.000 1.019 29 S HN 1.046 nan 8.310 nan 0.000 0.480 30 G N 1.972 110.822 108.800 0.083 0.000 2.683 30 G HA2 0.564 4.524 3.960 -0.000 0.000 0.299 30 G HA3 0.564 4.524 3.960 -0.000 0.000 0.299 30 G C -1.057 173.878 174.900 0.060 0.000 1.432 30 G CA -0.636 44.504 45.100 0.067 0.000 0.978 30 G HN 0.709 nan 8.290 nan 0.000 0.513 31 M N 4.317 123.947 119.600 0.049 0.000 2.044 31 M HA 0.492 4.971 4.480 -0.000 0.000 0.333 31 M C -1.336 174.987 176.300 0.039 0.000 1.004 31 M CA -0.739 54.588 55.300 0.044 0.000 0.954 31 M CB 1.342 33.962 32.600 0.033 0.000 1.468 31 M HN 0.306 nan 8.290 nan 0.000 0.414 32 V N 5.380 125.321 119.914 0.045 0.000 2.495 32 V HA 0.946 5.066 4.120 -0.000 0.000 0.298 32 V C -0.147 175.974 176.094 0.046 0.000 1.031 32 V CA -0.122 62.203 62.300 0.041 0.000 0.871 32 V CB 1.829 33.676 31.823 0.041 0.000 0.988 32 V HN 0.944 nan 8.190 nan 0.000 0.432 33 G N 3.972 112.795 108.800 0.038 0.000 2.600 33 G HA2 0.787 4.746 3.960 -0.000 0.000 0.303 33 G HA3 0.787 4.746 3.960 -0.000 0.000 0.303 33 G C -0.749 174.173 174.900 0.037 0.000 1.253 33 G CA -0.310 44.817 45.100 0.044 0.000 0.974 33 G HN 1.497 nan 8.290 nan 0.000 0.483 34 A N 0.941 123.785 122.820 0.040 0.000 3.370 34 A HA 0.673 4.993 4.320 -0.000 0.000 0.295 34 A C -2.580 175.010 177.584 0.010 0.000 1.030 34 A CA -1.010 51.042 52.037 0.025 0.000 0.883 34 A CB 0.538 19.557 19.000 0.032 0.000 1.191 34 A HN 0.399 nan 8.150 nan 0.000 0.507 35 P HA 0.156 nan 4.420 nan 0.000 0.257 35 P C 0.858 178.148 177.300 -0.016 0.000 1.144 35 P CA 1.834 64.933 63.100 -0.001 0.000 0.761 35 P CB 0.703 32.403 31.700 -0.000 0.000 0.734 36 A N 2.359 125.159 122.820 -0.034 0.000 2.406 36 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 36 A C 1.127 178.652 177.584 -0.098 0.000 2.848 36 A CA 0.463 52.465 52.037 -0.058 0.000 1.539 36 A CB -0.947 18.015 19.000 -0.064 0.000 0.422 36 A HN 0.614 nan 8.150 nan 0.000 0.522 37 C N -2.091 117.147 119.300 -0.104 0.000 4.154 37 C HA 0.579 5.039 4.460 -0.000 0.000 0.359 37 C C 1.749 176.730 174.990 -0.015 0.000 1.702 37 C CA 0.806 59.760 59.018 -0.106 0.000 1.900 37 C CB 0.234 27.821 27.740 -0.255 0.000 3.051 37 C HN 2.516 nan 8.230 nan 0.000 0.670 38 G N 2.010 110.816 108.800 0.010 0.000 2.149 38 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.235 38 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.235 38 G C -0.533 174.455 174.900 0.148 0.000 1.018 38 G CA 0.554 45.693 45.100 0.064 0.000 0.728 38 G HN 0.636 nan 8.290 nan 0.000 0.508 39 D N -1.185 119.299 120.400 0.140 0.000 2.433 39 D HA 0.710 5.350 4.640 -0.000 0.000 0.255 39 D C 0.430 176.838 176.300 0.180 0.000 1.226 39 D CA 0.380 54.517 54.000 0.230 0.000 1.015 39 D CB 1.873 42.779 40.800 0.177 0.000 1.091 39 D HN 0.840 nan 8.370 nan 0.000 0.527 40 V N 0.378 120.416 119.914 0.207 0.000 2.871 40 V HA 0.381 4.500 4.120 -0.000 0.000 0.283 40 V C -1.880 174.300 176.094 0.143 0.000 1.422 40 V CA -0.641 61.734 62.300 0.126 0.000 0.943 40 V CB 1.113 32.966 31.823 0.050 0.000 1.125 40 V HN 0.603 nan 8.190 nan 0.000 0.440 41 M N 4.593 124.261 119.600 0.114 0.000 2.327 41 M HA 0.911 5.391 4.480 -0.000 0.000 0.298 41 M C -0.666 175.696 176.300 0.105 0.000 1.065 41 M CA -0.718 54.661 55.300 0.131 0.000 0.916 41 M CB 1.838 34.519 32.600 0.136 0.000 1.630 41 M HN 0.655 nan 8.290 nan 0.000 0.442 42 K N 3.519 123.983 120.400 0.108 0.000 2.293 42 K HA 0.805 5.125 4.320 -0.000 0.000 0.267 42 K C -1.868 174.797 176.600 0.108 0.000 1.010 42 K CA -0.581 55.754 56.287 0.080 0.000 0.875 42 K CB 1.434 33.959 32.500 0.041 0.000 1.106 42 K HN 0.883 nan 8.250 nan 0.000 0.450 43 L N 1.851 123.135 121.223 0.102 0.000 2.354 43 L HA 0.686 5.026 4.340 -0.000 0.000 0.269 43 L C -0.667 176.262 176.870 0.097 0.000 1.005 43 L CA -0.513 54.395 54.840 0.113 0.000 0.819 43 L CB 2.116 44.234 42.059 0.099 0.000 1.311 43 L HN 0.955 nan 8.230 nan 0.000 0.423 44 Q N 3.552 123.418 119.800 0.110 0.000 2.426 44 Q HA 0.598 4.938 4.340 -0.000 0.000 0.278 44 Q C -1.720 174.433 176.000 0.255 0.000 1.007 44 Q CA -0.930 54.971 55.803 0.163 0.000 0.850 44 Q CB 2.098 30.944 28.738 0.179 0.000 1.427 44 Q HN 0.530 nan 8.270 nan 0.000 0.391 45 I N -0.500 120.207 120.570 0.227 0.000 3.023 45 I HA 0.624 4.793 4.170 -0.000 0.000 0.312 45 I C -0.841 175.323 176.117 0.077 0.000 1.056 45 I CA -0.971 60.447 61.300 0.198 0.000 1.033 45 I CB 1.811 39.845 38.000 0.057 0.000 1.233 45 I HN 0.700 nan 8.210 nan 0.000 0.462 46 K N 1.994 122.346 120.400 -0.080 0.000 2.471 46 K HA 0.749 5.069 4.320 -0.000 0.000 0.252 46 K C -1.150 175.315 176.600 -0.225 0.000 0.938 46 K CA -0.837 55.302 56.287 -0.247 0.000 0.796 46 K CB 2.253 34.461 32.500 -0.486 0.000 1.161 46 K HN 0.624 nan 8.250 nan 0.000 0.425 47 V N 0.141 119.872 119.914 -0.305 0.000 2.472 47 V HA 0.366 4.486 4.120 -0.000 0.000 0.290 47 V C -0.179 175.818 176.094 -0.161 0.000 1.037 47 V CA -0.848 61.281 62.300 -0.286 0.000 0.908 47 V CB 1.399 32.905 31.823 -0.528 0.000 0.985 47 V HN 0.899 nan 8.190 nan 0.000 0.454 48 N N 4.686 123.324 118.700 -0.103 0.000 2.400 48 N HA -0.011 4.729 4.740 -0.000 0.000 0.278 48 N C -0.048 175.443 175.510 -0.032 0.000 1.247 48 N CA 0.068 53.084 53.050 -0.056 0.000 0.970 48 N CB -0.192 38.272 38.487 -0.039 0.000 1.312 48 N HN 1.040 nan 8.380 nan 0.000 0.488 49 D N 2.692 123.086 120.400 -0.011 0.000 2.752 49 D HA -0.042 4.598 4.640 -0.000 0.000 0.225 49 D C 0.285 176.600 176.300 0.025 0.000 1.104 49 D CA 1.275 55.293 54.000 0.029 0.000 0.832 49 D CB -0.234 40.588 40.800 0.037 0.000 1.161 49 D HN 0.640 nan 8.370 nan 0.000 0.505 50 E N 0.312 120.538 120.200 0.044 0.000 2.414 50 E HA 0.170 4.520 4.350 -0.000 0.000 0.284 50 E C 1.116 177.730 176.600 0.022 0.000 1.039 50 E CA 1.202 57.622 56.400 0.033 0.000 0.825 50 E CB -2.132 27.581 29.700 0.021 0.000 1.340 50 E HN 2.080 nan 8.360 nan 0.000 0.400 51 G N -0.776 108.039 108.800 0.026 0.000 3.662 51 G HA2 0.071 4.030 3.960 -0.000 0.000 0.251 51 G HA3 0.071 4.030 3.960 -0.000 0.000 0.251 51 G C 0.843 175.732 174.900 -0.018 0.000 1.815 51 G CA 0.388 45.495 45.100 0.012 0.000 1.373 51 G HN 2.146 nan 8.290 nan 0.000 0.571 52 I N 2.849 123.409 120.570 -0.017 0.000 3.058 52 I HA 0.298 4.468 4.170 -0.000 0.000 0.299 52 I C 0.613 176.701 176.117 -0.048 0.000 1.238 52 I CA 0.229 61.514 61.300 -0.025 0.000 1.423 52 I CB 0.246 38.236 38.000 -0.016 0.000 1.330 52 I HN 0.442 nan 8.210 nan 0.000 0.589 53 I N 7.382 127.928 120.570 -0.040 0.000 2.331 53 I HA 0.145 4.315 4.170 -0.000 0.000 0.292 53 I C 0.976 177.076 176.117 -0.028 0.000 0.998 53 I CA -0.112 61.158 61.300 -0.050 0.000 1.267 53 I CB 1.221 39.206 38.000 -0.026 0.000 1.386 53 I HN 0.774 nan 8.210 nan 0.000 0.476 54 E N 2.933 123.105 120.200 -0.045 0.000 2.042 54 E HA -0.057 4.293 4.350 -0.000 0.000 0.189 54 E C -0.169 176.439 176.600 0.014 0.000 0.974 54 E CA 0.834 57.217 56.400 -0.027 0.000 0.806 54 E CB 0.360 30.024 29.700 -0.061 0.000 0.769 54 E HN 0.522 nan 8.360 nan 0.000 0.451 55 D N -1.863 118.558 120.400 0.034 0.000 2.663 55 D HA 0.485 5.125 4.640 -0.000 0.000 0.233 55 D C -1.859 174.602 176.300 0.269 0.000 1.240 55 D CA -0.326 53.760 54.000 0.142 0.000 0.774 55 D CB 1.792 42.691 40.800 0.164 0.000 1.443 55 D HN 0.069 nan 8.370 nan 0.000 0.441 56 A N 1.818 124.833 122.820 0.325 0.000 2.532 56 A HA 0.982 5.302 4.320 -0.000 0.000 0.290 56 A C -0.976 176.688 177.584 0.133 0.000 1.143 56 A CA -0.579 51.660 52.037 0.337 0.000 0.728 56 A CB 1.756 20.867 19.000 0.185 0.000 1.317 56 A HN 0.464 nan 8.150 nan 0.000 0.414 57 R N -0.987 119.482 120.500 -0.052 0.000 2.680 57 R HA 0.634 4.974 4.340 -0.000 0.000 0.269 57 R C -1.756 174.544 176.300 -0.001 0.000 1.026 57 R CA -0.436 55.551 56.100 -0.188 0.000 0.889 57 R CB 2.085 31.948 30.300 -0.729 0.000 1.241 57 R HN 0.950 nan 8.270 nan 0.000 0.463 58 F N -0.604 119.260 119.950 -0.143 0.000 2.643 58 F HA 0.721 5.248 4.527 -0.000 0.000 0.314 58 F C -1.626 174.132 175.800 -0.070 0.000 1.096 58 F CA -0.887 57.064 58.000 -0.082 0.000 0.953 58 F CB 1.826 40.798 39.000 -0.047 0.000 1.345 58 F HN 0.173 nan 8.300 nan 0.000 0.468 59 K N 1.346 121.625 120.400 -0.201 0.000 2.498 59 K HA 0.626 4.946 4.320 -0.000 0.000 0.254 59 K C -1.486 175.167 176.600 0.087 0.000 0.933 59 K CA -0.936 55.176 56.287 -0.292 0.000 0.806 59 K CB 2.446 34.831 32.500 -0.192 0.000 1.301 59 K HN 0.948 nan 8.250 nan 0.000 0.432 60 T N 0.490 115.126 114.554 0.138 0.000 2.843 60 T HA 0.500 4.850 4.350 -0.000 0.000 0.302 60 T C -2.193 172.650 174.700 0.237 0.000 1.232 60 T CA -0.568 61.677 62.100 0.241 0.000 1.009 60 T CB 1.059 70.128 68.868 0.334 0.000 1.254 60 T HN 0.541 nan 8.240 nan 0.000 0.504 61 Y N 1.503 121.853 120.300 0.083 0.000 2.344 61 Y HA 0.607 5.157 4.550 -0.000 0.000 0.328 61 Y C -0.222 175.717 175.900 0.065 0.000 1.067 61 Y CA 0.486 58.623 58.100 0.062 0.000 1.247 61 Y CB 0.762 39.246 38.460 0.040 0.000 1.113 61 Y HN 1.118 nan 8.280 nan 0.000 0.465 62 G N 1.853 110.523 108.800 -0.217 0.000 2.336 62 G HA2 0.245 4.205 3.960 -0.000 0.000 0.286 62 G HA3 0.245 4.205 3.960 -0.000 0.000 0.286 62 G C -0.836 173.992 174.900 -0.119 0.000 1.269 62 G CA -0.333 44.678 45.100 -0.148 0.000 0.873 62 G HN 0.816 nan 8.290 nan 0.000 0.494 63 C N 0.095 119.357 119.300 -0.063 0.000 2.820 63 C HA 0.504 4.964 4.460 -0.000 0.000 0.359 63 C C 2.459 177.354 174.990 -0.158 0.000 1.357 63 C CA 0.619 59.577 59.018 -0.101 0.000 2.197 63 C CB -0.193 27.526 27.740 -0.034 0.000 2.569 63 C HN 1.418 nan 8.230 nan 0.000 0.753 64 G N 0.344 108.916 108.800 -0.380 0.000 2.432 64 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.219 64 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.219 64 G C 1.610 176.385 174.900 -0.208 0.000 1.135 64 G CA 1.049 45.835 45.100 -0.523 0.000 0.767 64 G HN 0.736 nan 8.290 nan 0.000 0.550 65 S N 1.236 116.832 115.700 -0.173 0.000 2.343 65 S HA -0.065 4.405 4.470 -0.000 0.000 0.219 65 S C 2.854 177.394 174.600 -0.100 0.000 1.033 65 S CA 1.306 59.447 58.200 -0.099 0.000 1.014 65 S CB -0.593 62.568 63.200 -0.064 0.000 0.915 65 S HN 0.586 nan 8.310 nan 0.000 0.435 66 A N 1.456 124.230 122.820 -0.077 0.000 1.917 66 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 66 A C 2.103 179.668 177.584 -0.032 0.000 1.182 66 A CA 1.562 53.571 52.037 -0.047 0.000 0.633 66 A CB -0.872 18.137 19.000 0.015 0.000 0.819 66 A HN 0.491 nan 8.150 nan 0.000 0.448 67 I N -0.520 120.062 120.570 0.019 0.000 2.113 67 I HA -0.277 3.893 4.170 -0.000 0.000 0.238 67 I C 3.008 179.107 176.117 -0.030 0.000 1.070 67 I CA 1.160 62.515 61.300 0.091 0.000 1.332 67 I CB -0.491 37.646 38.000 0.228 0.000 1.044 67 I HN 0.362 nan 8.210 nan 0.000 0.402 68 A N -0.261 122.549 122.820 -0.017 0.000 1.978 68 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 68 A C 2.460 179.860 177.584 -0.308 0.000 1.170 68 A CA 2.280 54.263 52.037 -0.089 0.000 0.636 68 A CB -0.767 18.212 19.000 -0.035 0.000 0.810 68 A HN 0.435 nan 8.150 nan 0.000 0.448 69 S N 0.184 115.724 115.700 -0.267 0.000 2.343 69 S HA -0.169 4.301 4.470 -0.000 0.000 0.219 69 S C 2.336 176.698 174.600 -0.397 0.000 1.033 69 S CA 2.217 60.224 58.200 -0.322 0.000 1.014 69 S CB -0.505 62.562 63.200 -0.221 0.000 0.915 69 S HN 0.852 nan 8.310 nan 0.000 0.435 70 S N 0.507 115.977 115.700 -0.384 0.000 2.423 70 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 70 S C 2.045 176.117 174.600 -0.880 0.000 1.014 70 S CA 1.270 59.164 58.200 -0.511 0.000 0.965 70 S CB -0.806 62.163 63.200 -0.385 0.000 0.785 70 S HN 0.509 nan 8.310 nan 0.000 0.495 71 S N 1.819 116.956 115.700 -0.939 0.000 2.343 71 S HA -0.083 4.387 4.470 -0.000 0.000 0.219 71 S C 1.816 176.170 174.600 -0.409 0.000 1.033 71 S CA 1.250 59.010 58.200 -0.733 0.000 1.014 71 S CB -0.740 62.344 63.200 -0.193 0.000 0.915 71 S HN 0.419 nan 8.310 nan 0.000 0.435 72 L N 1.906 122.800 121.223 -0.547 0.000 2.021 72 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 72 L C 2.380 178.878 176.870 -0.620 0.000 1.074 72 L CA 1.940 56.347 54.840 -0.722 0.000 0.760 72 L CB -0.900 40.531 42.059 -1.047 0.000 0.889 72 L HN 0.282 nan 8.230 nan 0.000 0.433 73 V N -0.482 119.121 119.914 -0.519 0.000 2.287 73 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 73 V C 2.712 178.747 176.094 -0.098 0.000 1.053 73 V CA 2.273 64.403 62.300 -0.284 0.000 1.027 73 V CB -1.544 30.150 31.823 -0.214 0.000 0.646 73 V HN 0.800 nan 8.190 nan 0.000 0.447 74 T N -1.652 112.823 114.554 -0.131 0.000 2.759 74 T HA -0.292 4.058 4.350 -0.000 0.000 0.269 74 T C 1.770 176.508 174.700 0.064 0.000 1.042 74 T CA 1.925 64.024 62.100 -0.002 0.000 1.140 74 T CB -0.396 68.491 68.868 0.031 0.000 0.864 74 T HN 0.609 nan 8.240 nan 0.000 0.455 75 E N -0.607 119.620 120.200 0.046 0.000 2.051 75 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 75 E C 1.928 178.688 176.600 0.267 0.000 0.991 75 E CA 1.189 57.674 56.400 0.141 0.000 0.799 75 E CB -0.154 29.640 29.700 0.157 0.000 0.748 75 E HN 0.642 nan 8.360 nan 0.000 0.449 76 W N 0.326 121.626 121.300 0.001 0.000 2.363 76 W HA -0.108 4.552 4.660 -0.000 0.000 0.296 76 W C 2.224 178.744 176.519 0.001 0.000 1.212 76 W CA 0.377 57.719 57.345 -0.004 0.000 1.260 76 W CB -0.956 28.490 29.460 -0.023 0.000 1.131 76 W HN 0.007 nan 8.180 nan 0.000 0.530 77 V N 0.435 120.490 119.914 0.235 0.000 2.626 77 V HA -0.167 3.953 4.120 -0.000 0.000 0.252 77 V C 1.154 177.307 176.094 0.099 0.000 1.067 77 V CA 1.066 63.449 62.300 0.138 0.000 1.081 77 V CB -0.697 31.191 31.823 0.108 0.000 0.686 77 V HN -0.045 nan 8.190 nan 0.000 0.468 78 K N 0.313 120.778 120.400 0.108 0.000 2.447 78 K HA 0.284 4.604 4.320 -0.000 0.000 0.281 78 K C 1.201 177.836 176.600 0.058 0.000 1.031 78 K CA 0.841 57.178 56.287 0.083 0.000 1.019 78 K CB 0.241 32.796 32.500 0.092 0.000 0.918 78 K HN 0.442 nan 8.250 nan 0.000 0.476 79 G N 2.149 110.971 108.800 0.036 0.000 2.179 79 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.260 79 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.260 79 G C 0.206 175.111 174.900 0.008 0.000 0.977 79 G CA 0.380 45.491 45.100 0.019 0.000 0.641 79 G HN 0.486 nan 8.290 nan 0.000 0.533 80 K N 0.475 120.884 120.400 0.015 0.000 2.362 80 K HA 0.774 5.094 4.320 -0.000 0.000 0.245 80 K C 0.952 177.551 176.600 -0.001 0.000 1.040 80 K CA 0.277 56.568 56.287 0.006 0.000 0.961 80 K CB 0.922 33.435 32.500 0.021 0.000 1.252 80 K HN 0.247 nan 8.250 nan 0.000 0.503 81 S N -0.635 115.064 115.700 -0.002 0.000 2.758 81 S HA 0.311 4.781 4.470 -0.000 0.000 0.292 81 S C 1.264 175.863 174.600 -0.001 0.000 1.131 81 S CA -0.537 57.661 58.200 -0.004 0.000 0.997 81 S CB 0.279 63.479 63.200 -0.001 0.000 1.111 81 S HN 0.485 nan 8.310 nan 0.000 0.552 82 L N 1.044 122.267 121.223 -0.001 0.000 2.017 82 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 82 L C 1.843 178.727 176.870 0.024 0.000 1.073 82 L CA 1.503 56.349 54.840 0.010 0.000 0.745 82 L CB -0.366 41.710 42.059 0.028 0.000 0.894 82 L HN 0.635 nan 8.230 nan 0.000 0.432 83 D N -0.761 119.652 120.400 0.022 0.000 2.183 83 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 83 D C 2.137 178.447 176.300 0.016 0.000 0.962 83 D CA 0.665 54.678 54.000 0.022 0.000 0.849 83 D CB 0.040 40.852 40.800 0.019 0.000 0.978 83 D HN 0.309 nan 8.370 nan 0.000 0.488 84 E N 0.790 120.996 120.200 0.009 0.000 2.070 84 E HA -0.183 4.166 4.350 -0.000 0.000 0.197 84 E C 1.938 178.546 176.600 0.013 0.000 1.004 84 E CA 1.234 57.635 56.400 0.002 0.000 0.805 84 E CB -0.037 29.658 29.700 -0.008 0.000 0.744 84 E HN 0.178 nan 8.360 nan 0.000 0.451 85 A N 0.902 123.738 122.820 0.026 0.000 2.067 85 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 85 A C 2.060 179.674 177.584 0.050 0.000 1.156 85 A CA 1.170 53.236 52.037 0.048 0.000 0.683 85 A CB -0.220 18.811 19.000 0.051 0.000 0.808 85 A HN 0.098 nan 8.150 nan 0.000 0.455 86 Q N 0.415 120.239 119.800 0.039 0.000 2.170 86 Q HA 0.043 4.382 4.340 -0.000 0.000 0.203 86 Q C 1.211 177.234 176.000 0.038 0.000 0.976 86 Q CA 1.668 57.495 55.803 0.040 0.000 0.858 86 Q CB -0.465 28.295 28.738 0.036 0.000 0.907 86 Q HN 0.493 nan 8.270 nan 0.000 0.433 87 A N -0.190 122.649 122.820 0.032 0.000 3.181 87 A HA 0.317 4.637 4.320 -0.000 0.000 0.293 87 A C 0.894 178.500 177.584 0.036 0.000 1.346 87 A CA -0.325 51.729 52.037 0.028 0.000 1.018 87 A CB -0.513 18.497 19.000 0.016 0.000 1.093 87 A HN 0.430 nan 8.150 nan 0.000 0.629 88 I N 0.283 120.889 120.570 0.060 0.000 2.339 88 I HA 0.069 4.239 4.170 -0.000 0.000 0.245 88 I C 1.406 177.584 176.117 0.101 0.000 1.096 88 I CA 1.280 62.639 61.300 0.099 0.000 1.408 88 I CB -0.160 37.932 38.000 0.153 0.000 1.092 88 I HN 0.539 nan 8.210 nan 0.000 0.423 89 K N 2.568 123.013 120.400 0.073 0.000 7.076 89 K HA -0.154 4.166 4.320 -0.000 0.000 0.747 89 K C 0.661 177.299 176.600 0.064 0.000 2.505 89 K CA 0.715 57.037 56.287 0.058 0.000 1.814 89 K CB -2.584 29.945 32.500 0.049 0.000 2.142 89 K HN 0.601 nan 8.250 nan 0.000 0.274 90 N N 1.300 120.022 118.700 0.037 0.000 2.094 90 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 90 N C 1.920 177.442 175.510 0.019 0.000 1.023 90 N CA 2.826 55.886 53.050 0.016 0.000 0.857 90 N CB -0.813 37.676 38.487 0.004 0.000 1.013 90 N HN 1.535 nan 8.380 nan 0.000 0.426 91 T N 0.550 115.121 114.554 0.028 0.000 2.649 91 T HA -0.231 4.118 4.350 -0.000 0.000 0.268 91 T C 1.296 176.026 174.700 0.051 0.000 1.036 91 T CA 2.118 64.235 62.100 0.029 0.000 1.157 91 T CB -0.494 68.391 68.868 0.028 0.000 0.861 91 T HN 0.190 nan 8.240 nan 0.000 0.445 92 D N 0.632 121.087 120.400 0.091 0.000 2.144 92 D HA -0.025 4.615 4.640 -0.000 0.000 0.199 92 D C 2.137 178.567 176.300 0.216 0.000 0.984 92 D CA 1.194 55.294 54.000 0.167 0.000 0.834 92 D CB -0.338 40.590 40.800 0.214 0.000 0.955 92 D HN 0.539 nan 8.370 nan 0.000 0.465 93 I N 1.052 121.686 120.570 0.107 0.000 2.315 93 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 93 I C 2.496 178.549 176.117 -0.106 0.000 1.117 93 I CA 0.875 62.111 61.300 -0.107 0.000 1.404 93 I CB -0.188 37.704 38.000 -0.180 0.000 1.071 93 I HN -0.086 nan 8.210 nan 0.000 0.419 94 A N 0.556 123.347 122.820 -0.048 0.000 1.897 94 A HA -0.174 4.145 4.320 -0.000 0.000 0.215 94 A C 2.218 179.790 177.584 -0.021 0.000 1.181 94 A CA 1.349 53.356 52.037 -0.051 0.000 0.620 94 A CB -0.489 18.488 19.000 -0.038 0.000 0.821 94 A HN 0.393 nan 8.150 nan 0.000 0.443 95 E N -0.579 119.631 120.200 0.018 0.000 2.038 95 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 95 E C 2.059 178.686 176.600 0.045 0.000 1.000 95 E CA 1.444 57.865 56.400 0.035 0.000 0.803 95 E CB -0.153 29.581 29.700 0.056 0.000 0.750 95 E HN 0.691 nan 8.360 nan 0.000 0.448 96 E N 1.166 121.415 120.200 0.082 0.000 2.049 96 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 96 E C 1.832 178.439 176.600 0.011 0.000 1.007 96 E CA 1.291 57.750 56.400 0.098 0.000 0.809 96 E CB -0.209 29.599 29.700 0.179 0.000 0.749 96 E HN 0.206 nan 8.360 nan 0.000 0.450 97 L N 0.246 121.433 121.223 -0.060 0.000 2.554 97 L HA 0.111 4.451 4.340 -0.000 0.000 0.226 97 L C 0.086 176.938 176.870 -0.031 0.000 1.137 97 L CA 0.418 55.213 54.840 -0.075 0.000 0.863 97 L CB -0.457 41.516 42.059 -0.144 0.000 0.985 97 L HN 0.171 nan 8.230 nan 0.000 0.451 98 E N 1.052 121.242 120.200 -0.017 0.000 2.246 98 E HA -0.197 4.153 4.350 -0.000 0.000 0.211 98 E C -0.502 176.086 176.600 -0.019 0.000 1.278 98 E CA 0.012 56.407 56.400 -0.008 0.000 0.694 98 E CB -1.364 28.338 29.700 0.004 0.000 1.166 98 E HN 0.412 nan 8.360 nan 0.000 0.370 99 L N 1.567 122.769 121.223 -0.035 0.000 2.331 99 L HA 0.358 4.698 4.340 -0.000 0.000 0.278 99 L C -1.183 175.663 176.870 -0.041 0.000 1.106 99 L CA -1.829 52.983 54.840 -0.047 0.000 0.824 99 L CB -0.124 41.889 42.059 -0.076 0.000 1.142 99 L HN 0.020 nan 8.230 nan 0.000 0.443 100 P HA 0.193 nan 4.420 nan 0.000 0.274 100 P C -2.266 175.013 177.300 -0.035 0.000 1.231 100 P CA -1.532 61.544 63.100 -0.040 0.000 0.790 100 P CB 0.331 31.999 31.700 -0.053 0.000 0.951 101 P HA -0.215 nan 4.420 nan 0.000 0.220 101 P C 1.577 178.879 177.300 0.004 0.000 1.155 101 P CA 1.297 64.391 63.100 -0.009 0.000 0.880 101 P CB -0.244 31.453 31.700 -0.005 0.000 0.790 102 V N -0.409 119.508 119.914 0.005 0.000 2.295 102 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 102 V C 1.726 177.858 176.094 0.064 0.000 1.049 102 V CA 1.648 63.975 62.300 0.045 0.000 1.024 102 V CB -0.979 30.862 31.823 0.030 0.000 0.648 102 V HN 0.099 nan 8.190 nan 0.000 0.447 103 K N 0.182 120.551 120.400 -0.052 0.000 2.627 103 K HA 0.255 4.575 4.320 -0.000 0.000 0.212 103 K C 1.427 177.828 176.600 -0.331 0.000 1.041 103 K CA -0.005 56.128 56.287 -0.257 0.000 1.205 103 K CB 0.047 32.448 32.500 -0.164 0.000 0.936 103 K HN 0.323 nan 8.250 nan 0.000 0.489 104 I N 1.325 121.797 120.570 -0.163 0.000 2.493 104 I HA -0.228 3.941 4.170 -0.000 0.000 0.254 104 I C 2.311 178.360 176.117 -0.114 0.000 1.160 104 I CA 1.254 62.490 61.300 -0.106 0.000 1.445 104 I CB -0.849 37.139 38.000 -0.021 0.000 1.086 104 I HN 0.389 nan 8.210 nan 0.000 0.433 105 H N -0.697 118.369 119.070 -0.008 0.000 2.518 105 H HA -0.109 4.447 4.556 -0.000 0.000 0.289 105 H C 2.150 177.473 175.328 -0.009 0.000 1.051 105 H CA 1.313 57.358 56.048 -0.005 0.000 1.280 105 H CB -0.792 28.971 29.762 0.001 0.000 1.380 105 H HN 0.295 nan 8.280 nan 0.000 0.566 106 C N 0.902 119.967 119.300 -0.391 0.000 2.450 106 C HA -0.020 4.440 4.460 -0.000 0.000 0.279 106 C C 3.072 177.993 174.990 -0.116 0.000 1.335 106 C CA 0.873 59.765 59.018 -0.210 0.000 1.749 106 C CB -0.634 26.937 27.740 -0.282 0.000 1.963 106 C HN 0.616 nan 8.230 nan 0.000 0.501 107 S N 1.490 117.121 115.700 -0.115 0.000 2.335 107 S HA -0.061 4.409 4.470 -0.000 0.000 0.216 107 S C 1.694 176.272 174.600 -0.036 0.000 1.032 107 S CA 1.355 59.507 58.200 -0.081 0.000 1.000 107 S CB -0.405 62.754 63.200 -0.067 0.000 0.928 107 S HN 0.551 nan 8.310 nan 0.000 0.434 108 I N 1.485 122.050 120.570 -0.008 0.000 2.147 108 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 108 I C 2.393 178.523 176.117 0.022 0.000 1.059 108 I CA 1.193 62.504 61.300 0.018 0.000 1.320 108 I CB -0.524 37.500 38.000 0.040 0.000 1.021 108 I HN 0.228 nan 8.210 nan 0.000 0.415 109 L N 1.138 122.379 121.223 0.030 0.000 2.027 109 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 109 L C 2.628 179.506 176.870 0.013 0.000 1.074 109 L CA 2.162 57.024 54.840 0.038 0.000 0.745 109 L CB -0.927 41.173 42.059 0.068 0.000 0.898 109 L HN 0.205 nan 8.230 nan 0.000 0.433 110 A N -0.685 122.124 122.820 -0.020 0.000 1.892 110 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 110 A C 2.342 179.912 177.584 -0.024 0.000 1.188 110 A CA 2.064 54.072 52.037 -0.049 0.000 0.631 110 A CB -0.857 18.077 19.000 -0.111 0.000 0.822 110 A HN 0.650 nan 8.150 nan 0.000 0.447 111 E N -0.362 119.832 120.200 -0.011 0.000 2.051 111 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 111 E C 1.437 178.051 176.600 0.022 0.000 0.991 111 E CA 1.320 57.727 56.400 0.012 0.000 0.799 111 E CB -0.251 29.460 29.700 0.018 0.000 0.748 111 E HN 0.562 nan 8.360 nan 0.000 0.449 112 D N 0.262 120.676 120.400 0.024 0.000 2.133 112 D HA -0.224 4.416 4.640 -0.000 0.000 0.192 112 D C 1.840 178.161 176.300 0.034 0.000 1.001 112 D CA 1.577 55.595 54.000 0.030 0.000 0.844 112 D CB -0.220 40.599 40.800 0.033 0.000 0.944 112 D HN 0.334 nan 8.370 nan 0.000 0.447 113 A N 0.868 123.707 122.820 0.032 0.000 1.858 113 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 113 A C 2.257 179.868 177.584 0.045 0.000 1.190 113 A CA 1.207 53.267 52.037 0.040 0.000 0.617 113 A CB -0.684 18.338 19.000 0.037 0.000 0.827 113 A HN 0.248 nan 8.150 nan 0.000 0.443 114 I N 0.163 120.755 120.570 0.037 0.000 2.226 114 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 114 I C 2.611 178.759 176.117 0.052 0.000 1.100 114 I CA 2.606 63.934 61.300 0.046 0.000 1.374 114 I CB -0.580 37.446 38.000 0.043 0.000 1.057 114 I HN 0.310 nan 8.210 nan 0.000 0.413 115 K N 0.760 121.188 120.400 0.047 0.000 2.097 115 K HA 0.059 4.379 4.320 -0.000 0.000 0.206 115 K C 2.238 178.870 176.600 0.053 0.000 1.049 115 K CA 1.574 57.890 56.287 0.048 0.000 0.933 115 K CB -1.651 30.873 32.500 0.041 0.000 0.717 115 K HN 0.645 nan 8.250 nan 0.000 0.442 116 A N 0.824 123.675 122.820 0.052 0.000 1.929 116 A HA 0.349 4.669 4.320 -0.000 0.000 0.216 116 A C 2.774 180.398 177.584 0.067 0.000 1.176 116 A CA 1.744 53.813 52.037 0.054 0.000 0.628 116 A CB -0.661 18.368 19.000 0.048 0.000 0.816 116 A HN 0.818 nan 8.150 nan 0.000 0.444 117 A N 0.225 123.089 122.820 0.074 0.000 1.898 117 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 117 A C 2.102 179.752 177.584 0.111 0.000 1.181 117 A CA 1.428 53.520 52.037 0.092 0.000 0.620 117 A CB -0.603 18.451 19.000 0.091 0.000 0.819 117 A HN 0.486 nan 8.150 nan 0.000 0.442 118 I N -0.101 120.527 120.570 0.097 0.000 2.099 118 I HA -0.331 3.839 4.170 -0.000 0.000 0.239 118 I C 3.019 179.220 176.117 0.139 0.000 1.066 118 I CA 1.272 62.642 61.300 0.116 0.000 1.324 118 I CB -0.567 37.484 38.000 0.085 0.000 1.037 118 I HN 0.362 nan 8.210 nan 0.000 0.401 119 A N 0.469 123.347 122.820 0.096 0.000 1.948 119 A HA -0.351 3.969 4.320 -0.000 0.000 0.220 119 A C 1.958 179.588 177.584 0.077 0.000 1.177 119 A CA 2.583 54.666 52.037 0.076 0.000 0.636 119 A CB -0.886 18.147 19.000 0.054 0.000 0.815 119 A HN 0.549 nan 8.150 nan 0.000 0.449 120 D N -2.215 118.240 120.400 0.093 0.000 2.117 120 D HA -0.206 4.433 4.640 -0.000 0.000 0.198 120 D C 1.739 178.100 176.300 0.101 0.000 0.982 120 D CA 1.529 55.580 54.000 0.085 0.000 0.828 120 D CB -0.295 40.562 40.800 0.094 0.000 0.967 120 D HN 0.572 nan 8.370 nan 0.000 0.464 121 Y N 1.049 121.367 120.300 0.029 0.000 2.097 121 Y HA -0.185 4.365 4.550 -0.000 0.000 0.282 121 Y C 2.077 177.987 175.900 0.017 0.000 1.152 121 Y CA 1.799 59.913 58.100 0.024 0.000 1.136 121 Y CB 0.011 38.486 38.460 0.026 0.000 0.975 121 Y HN -0.132 nan 8.280 nan 0.000 0.498 122 K N -0.087 120.316 120.400 0.005 0.000 2.103 122 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 122 K C 2.332 178.864 176.600 -0.113 0.000 1.048 122 K CA 1.635 57.874 56.287 -0.080 0.000 0.930 122 K CB -0.332 32.186 32.500 0.031 0.000 0.716 122 K HN 0.479 nan 8.250 nan 0.000 0.444 123 S N 1.155 116.817 115.700 -0.063 0.000 2.423 123 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 123 S C 0.808 175.360 174.600 -0.081 0.000 1.014 123 S CA 0.777 58.947 58.200 -0.051 0.000 0.965 123 S CB -0.106 63.085 63.200 -0.016 0.000 0.785 123 S HN 0.139 nan 8.310 nan 0.000 0.495 124 K N 2.345 122.669 120.400 -0.127 0.000 2.222 124 K HA 0.295 4.614 4.320 -0.000 0.000 0.243 124 K C 0.289 176.779 176.600 -0.184 0.000 1.160 124 K CA -0.218 55.993 56.287 -0.127 0.000 1.090 124 K CB 0.057 32.498 32.500 -0.098 0.000 1.694 124 K HN 0.583 nan 8.250 nan 0.000 0.361 125 R N -1.128 119.290 120.500 -0.137 0.000 2.483 125 R HA 0.043 4.383 4.340 -0.000 0.000 0.170 125 R C -0.345 175.907 176.300 -0.080 0.000 0.555 125 R CA -0.136 55.888 56.100 -0.127 0.000 0.781 125 R CB -0.471 29.711 30.300 -0.195 0.000 1.238 125 R HN 0.254 nan 8.270 nan 0.000 0.549 126 E N 0.000 120.164 120.200 -0.059 0.000 2.725 126 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 126 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 126 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440