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 1ltt_1_A DATA FIRST_RESID 4 DATA SEQUENCE RLYRADSRPP DEIKRSGGLM PRGHNEYFDR GTQMNINLYD HARGTQTGFV DATA SEQUENCE RYDDGYVSTS LSLRSAHLAG QSILSGYSTY YIYVIATAPN MFNVNDVLGV DATA SEQUENCE YSPHPYEQEV SALGGIPYSQ IYGWYRVNFG VIDERLHRNR EYRDRYYRNL DATA SEQUENCE NIAPAEDGYR LAGFPPDHQA WREEPWIHHA PQGCG 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.155 176.300 -0.242 0.000 0.893 4 R CA 0.000 55.971 56.100 -0.216 0.000 0.921 4 R CB 0.000 30.099 30.300 -0.335 0.000 0.687 5 L N 1.877 122.911 121.223 -0.315 0.000 2.331 5 L HA 0.675 5.015 4.340 0.001 0.000 0.268 5 L C -0.799 175.804 176.870 -0.446 0.000 1.015 5 L CA -1.005 53.727 54.840 -0.179 0.000 0.807 5 L CB 1.082 43.117 42.059 -0.040 0.000 1.293 5 L HN 0.465 nan 8.230 nan 0.000 0.451 6 Y N 0.073 120.446 120.300 0.122 0.000 2.457 6 Y HA 0.600 5.150 4.550 0.001 0.000 0.343 6 Y C -0.519 175.487 175.900 0.176 0.000 0.994 6 Y CA -0.756 57.442 58.100 0.163 0.000 1.031 6 Y CB 2.059 40.606 38.460 0.144 0.000 1.246 6 Y HN 0.370 nan 8.280 nan 0.000 0.449 7 R N 2.000 122.715 120.500 0.359 0.000 2.533 7 R HA 0.831 5.172 4.340 0.001 0.000 0.288 7 R C -1.492 175.009 176.300 0.334 0.000 1.039 7 R CA -0.733 55.549 56.100 0.304 0.000 0.909 7 R CB 1.305 31.769 30.300 0.274 0.000 1.195 7 R HN 0.850 nan 8.270 nan 0.000 0.438 8 A N 3.352 126.315 122.820 0.239 0.000 2.366 8 A HA 0.354 4.675 4.320 0.001 0.000 0.272 8 A C -0.716 176.944 177.584 0.127 0.000 1.135 8 A CA -0.051 52.109 52.037 0.206 0.000 0.804 8 A CB 0.651 19.699 19.000 0.080 0.000 1.064 8 A HN 0.760 nan 8.150 nan 0.000 0.499 9 D N 1.046 121.554 120.400 0.181 0.000 2.927 9 D HA 0.228 4.869 4.640 0.001 0.000 0.219 9 D C 0.934 177.279 176.300 0.075 0.000 1.248 9 D CA 0.306 54.374 54.000 0.112 0.000 0.861 9 D CB 2.057 43.065 40.800 0.346 0.000 1.677 9 D HN 0.426 nan 8.370 nan 0.000 0.511 10 S N 2.544 118.119 115.700 -0.209 0.000 2.428 10 S HA -0.012 4.459 4.470 0.001 0.000 0.230 10 S C 0.947 175.611 174.600 0.106 0.000 1.014 10 S CA 0.248 58.352 58.200 -0.161 0.000 0.957 10 S CB -0.034 62.863 63.200 -0.505 0.000 0.784 10 S HN 0.382 nan 8.310 nan 0.000 0.499 11 R N 3.389 123.969 120.500 0.134 0.000 2.484 11 R HA 0.241 4.581 4.340 0.001 0.000 0.293 11 R C -2.412 173.968 176.300 0.134 0.000 1.023 11 R CA -1.215 54.976 56.100 0.152 0.000 1.037 11 R CB -0.046 30.348 30.300 0.157 0.000 0.951 11 R HN 0.388 nan 8.270 nan 0.000 0.418 12 P HA 0.172 nan 4.420 nan 0.000 0.278 12 P C -2.283 174.767 177.300 -0.418 0.000 1.258 12 P CA -1.956 60.954 63.100 -0.317 0.000 0.811 12 P CB 0.987 32.577 31.700 -0.183 0.000 1.063 13 P HA -0.260 nan 4.420 nan 0.000 0.219 13 P C 1.276 178.329 177.300 -0.413 0.000 1.158 13 P CA 2.026 64.658 63.100 -0.780 0.000 0.895 13 P CB -0.264 30.731 31.700 -1.174 0.000 0.792 14 D N -0.793 119.424 120.400 -0.304 0.000 2.183 14 D HA -0.191 4.450 4.640 0.001 0.000 0.203 14 D C 1.887 178.073 176.300 -0.190 0.000 0.969 14 D CA 1.013 54.891 54.000 -0.204 0.000 0.842 14 D CB -0.759 39.961 40.800 -0.134 0.000 0.957 14 D HN 0.303 nan 8.370 nan 0.000 0.484 15 E N 0.240 120.341 120.200 -0.166 0.000 2.107 15 E HA -0.120 4.230 4.350 0.001 0.000 0.191 15 E C 2.264 178.774 176.600 -0.151 0.000 0.982 15 E CA 0.266 56.594 56.400 -0.120 0.000 0.809 15 E CB 0.151 29.811 29.700 -0.067 0.000 0.756 15 E HN 0.106 nan 8.360 nan 0.000 0.459 16 I N 1.758 122.212 120.570 -0.194 0.000 2.226 16 I HA -0.243 3.927 4.170 0.001 0.000 0.245 16 I C 2.465 178.392 176.117 -0.316 0.000 1.100 16 I CA 1.165 62.341 61.300 -0.207 0.000 1.374 16 I CB -1.198 36.656 38.000 -0.243 0.000 1.057 16 I HN 0.115 nan 8.210 nan 0.000 0.413 17 K N 1.470 121.561 120.400 -0.514 0.000 2.032 17 K HA -0.161 4.159 4.320 0.001 0.000 0.209 17 K C 2.233 178.574 176.600 -0.431 0.000 1.048 17 K CA 1.443 57.236 56.287 -0.825 0.000 0.927 17 K CB -0.223 31.892 32.500 -0.641 0.000 0.712 17 K HN 0.289 nan 8.250 nan 0.000 0.441 18 R N -0.122 120.219 120.500 -0.265 0.000 2.091 18 R HA -0.046 4.295 4.340 0.001 0.000 0.238 18 R C 2.364 178.585 176.300 -0.131 0.000 1.136 18 R CA 1.669 57.673 56.100 -0.161 0.000 0.959 18 R CB -0.241 29.991 30.300 -0.113 0.000 0.856 18 R HN 0.097 nan 8.270 nan 0.000 0.437 19 S N -0.778 114.843 115.700 -0.132 0.000 2.481 19 S HA 0.038 4.508 4.470 0.001 0.000 0.231 19 S C 1.218 175.772 174.600 -0.077 0.000 0.996 19 S CA 0.831 58.977 58.200 -0.091 0.000 0.942 19 S CB 0.490 63.647 63.200 -0.071 0.000 0.768 19 S HN 0.687 nan 8.310 nan 0.000 0.520 20 G N 0.806 109.533 108.800 -0.122 0.000 2.147 20 G HA2 0.116 4.077 3.960 0.001 0.000 0.244 20 G HA3 0.116 4.077 3.960 0.001 0.000 0.244 20 G C 0.387 175.213 174.900 -0.122 0.000 1.005 20 G CA -0.084 44.956 45.100 -0.101 0.000 0.713 20 G HN 1.200 nan 8.290 nan 0.000 0.515 21 G N -1.783 106.967 108.800 -0.083 0.000 2.346 21 G HA2 0.380 4.340 3.960 0.001 0.000 0.294 21 G HA3 0.380 4.340 3.960 0.001 0.000 0.294 21 G C -0.744 174.099 174.900 -0.094 0.000 1.294 21 G CA -0.483 44.560 45.100 -0.095 0.000 0.962 21 G HN 1.031 nan 8.290 nan 0.000 0.508 22 L N 1.556 122.712 121.223 -0.113 0.000 2.268 22 L HA 0.447 4.788 4.340 0.001 0.000 0.289 22 L C 0.608 177.496 176.870 0.031 0.000 1.064 22 L CA -0.626 54.173 54.840 -0.069 0.000 0.824 22 L CB 0.886 42.885 42.059 -0.099 0.000 1.202 22 L HN 0.404 nan 8.230 nan 0.000 0.433 23 M N 4.465 124.111 119.600 0.077 0.000 2.274 23 M HA 0.394 4.874 4.480 0.001 0.000 0.344 23 M C -2.180 174.197 176.300 0.128 0.000 1.161 23 M CA -2.569 52.807 55.300 0.128 0.000 1.126 23 M CB 0.485 33.157 32.600 0.120 0.000 1.522 23 M HN 0.131 nan 8.290 nan 0.000 0.461 24 P HA 0.191 nan 4.420 nan 0.000 0.274 24 P C -0.500 176.626 177.300 -0.290 0.000 1.237 24 P CA -0.580 62.454 63.100 -0.109 0.000 0.793 24 P CB 0.415 32.043 31.700 -0.119 0.000 0.977 25 R N 1.520 121.515 120.500 -0.842 0.000 2.485 25 R HA 0.112 4.453 4.340 0.001 0.000 0.304 25 R C 1.080 177.186 176.300 -0.323 0.000 0.934 25 R CA 1.511 57.093 56.100 -0.863 0.000 1.102 25 R CB -1.370 28.266 30.300 -1.106 0.000 0.906 25 R HN 0.863 nan 8.270 nan 0.000 0.407 26 G N 2.629 111.322 108.800 -0.179 0.000 2.179 26 G HA2 -0.314 3.646 3.960 0.001 0.000 0.260 26 G HA3 -0.314 3.646 3.960 0.001 0.000 0.260 26 G C -0.238 174.664 174.900 0.005 0.000 0.977 26 G CA 0.536 45.593 45.100 -0.072 0.000 0.641 26 G HN 0.823 nan 8.290 nan 0.000 0.533 27 H N 0.974 119.983 119.070 -0.103 0.000 2.517 27 H HA 0.607 5.163 4.556 0.001 0.000 0.317 27 H C 1.387 176.688 175.328 -0.045 0.000 1.080 27 H CA -0.164 55.841 56.048 -0.071 0.000 1.301 27 H CB 0.594 30.310 29.762 -0.077 0.000 1.425 27 H HN 0.096 nan 8.280 nan 0.000 0.471 28 N N 3.229 121.756 118.700 -0.289 0.000 2.432 28 N HA 0.006 4.747 4.740 0.001 0.000 0.174 28 N C -0.434 174.949 175.510 -0.211 0.000 1.037 28 N CA 0.492 53.429 53.050 -0.189 0.000 0.892 28 N CB 0.890 39.295 38.487 -0.137 0.000 1.049 28 N HN 0.638 nan 8.380 nan 0.000 0.442 29 E N -0.613 119.366 120.200 -0.369 0.000 2.293 29 E HA 0.121 4.471 4.350 0.001 0.000 0.270 29 E C -0.416 176.047 176.600 -0.228 0.000 0.879 29 E CA -0.599 55.678 56.400 -0.205 0.000 0.756 29 E CB 2.048 31.671 29.700 -0.128 0.000 1.208 29 E HN -0.043 nan 8.360 nan 0.000 0.428 30 Y N 2.167 122.349 120.300 -0.196 0.000 2.165 30 Y HA -0.192 4.359 4.550 0.001 0.000 0.286 30 Y C 0.976 176.807 175.900 -0.116 0.000 1.155 30 Y CA 1.810 59.792 58.100 -0.196 0.000 1.164 30 Y CB 0.136 38.299 38.460 -0.494 0.000 0.978 30 Y HN 0.548 nan 8.280 nan 0.000 0.513 31 F N 0.149 120.087 119.950 -0.020 0.000 2.693 31 F HA 0.159 4.687 4.527 0.001 0.000 0.303 31 F C 0.317 176.079 175.800 -0.064 0.000 1.097 31 F CA -0.516 57.426 58.000 -0.096 0.000 1.330 31 F CB -0.682 38.313 39.000 -0.009 0.000 1.067 31 F HN -0.053 nan 8.300 nan 0.000 0.565 32 D N 0.528 120.960 120.400 0.054 0.000 2.382 32 D HA 0.036 4.677 4.640 0.001 0.000 0.259 32 D C 1.278 177.633 176.300 0.091 0.000 1.224 32 D CA 0.235 54.239 54.000 0.008 0.000 0.894 32 D CB 0.769 41.474 40.800 -0.158 0.000 1.127 32 D HN -0.109 nan 8.370 nan 0.000 0.487 33 R N 3.103 123.638 120.500 0.058 0.000 2.312 33 R HA 0.179 4.520 4.340 0.001 0.000 0.205 33 R C 1.803 178.122 176.300 0.032 0.000 0.904 33 R CA 0.516 56.645 56.100 0.048 0.000 1.052 33 R CB -0.090 30.223 30.300 0.021 0.000 1.014 33 R HN 0.588 nan 8.270 nan 0.000 0.503 34 G N 0.801 109.614 108.800 0.021 0.000 2.424 34 G HA2 -0.142 3.818 3.960 0.001 0.000 0.214 34 G HA3 -0.142 3.818 3.960 0.001 0.000 0.214 34 G C 0.327 175.236 174.900 0.015 0.000 1.202 34 G CA 0.361 45.468 45.100 0.010 0.000 0.793 34 G HN 0.184 nan 8.290 nan 0.000 0.534 35 T N 1.887 116.454 114.554 0.021 0.000 2.750 35 T HA 0.345 4.695 4.350 0.001 0.000 0.286 35 T C 0.033 174.767 174.700 0.056 0.000 0.911 35 T CA 0.068 62.186 62.100 0.030 0.000 1.130 35 T CB 1.130 70.010 68.868 0.020 0.000 0.873 35 T HN 0.121 nan 8.240 nan 0.000 0.536 36 Q N 3.019 122.834 119.800 0.026 0.000 2.327 36 Q HA 0.446 4.786 4.340 0.001 0.000 0.254 36 Q C -0.386 175.611 176.000 -0.005 0.000 0.952 36 Q CA 0.018 55.826 55.803 0.009 0.000 0.884 36 Q CB 0.866 29.602 28.738 -0.003 0.000 1.224 36 Q HN 0.683 nan 8.270 nan 0.000 0.422 37 M N 3.958 123.532 119.600 -0.044 0.000 2.243 37 M HA 0.351 4.832 4.480 0.001 0.000 0.324 37 M C -0.864 175.391 176.300 -0.075 0.000 1.031 37 M CA -0.366 54.885 55.300 -0.082 0.000 0.949 37 M CB 1.002 33.481 32.600 -0.201 0.000 1.615 37 M HN 0.684 nan 8.290 nan 0.000 0.430 38 N N 5.618 124.289 118.700 -0.048 0.000 2.497 38 N HA 0.299 5.039 4.740 0.001 0.000 0.271 38 N C -1.609 173.890 175.510 -0.019 0.000 1.142 38 N CA 0.061 53.097 53.050 -0.024 0.000 0.965 38 N CB 0.674 39.159 38.487 -0.004 0.000 1.077 38 N HN 0.702 nan 8.380 nan 0.000 0.462 39 I N 2.756 123.326 120.570 -0.001 0.000 2.447 39 I HA 0.280 4.451 4.170 0.001 0.000 0.287 39 I C -0.440 175.749 176.117 0.119 0.000 1.023 39 I CA -0.781 60.541 61.300 0.036 0.000 1.083 39 I CB 1.688 39.644 38.000 -0.073 0.000 1.245 39 I HN 0.489 nan 8.210 nan 0.000 0.434 40 N N 5.675 124.500 118.700 0.208 0.000 2.542 40 N HA 0.159 4.900 4.740 0.001 0.000 0.288 40 N C -0.129 175.428 175.510 0.078 0.000 1.115 40 N CA -0.450 52.685 53.050 0.143 0.000 0.924 40 N CB 2.213 40.754 38.487 0.090 0.000 1.526 40 N HN 0.551 nan 8.380 nan 0.000 0.515 41 L N 5.178 126.344 121.223 -0.095 0.000 2.027 41 L HA 0.013 4.353 4.340 0.001 0.000 0.206 41 L C 1.855 178.600 176.870 -0.208 0.000 1.074 41 L CA 1.793 56.361 54.840 -0.453 0.000 0.745 41 L CB -0.918 40.807 42.059 -0.558 0.000 0.898 41 L HN 0.717 nan 8.230 nan 0.000 0.433 42 Y N 0.743 120.846 120.300 -0.328 0.000 2.128 42 Y HA -0.286 4.264 4.550 0.001 0.000 0.284 42 Y C 2.236 178.044 175.900 -0.152 0.000 1.154 42 Y CA 2.154 60.079 58.100 -0.291 0.000 1.149 42 Y CB -0.527 37.715 38.460 -0.362 0.000 0.976 42 Y HN 0.348 nan 8.280 nan 0.000 0.505 43 D N -1.443 118.908 120.400 -0.082 0.000 2.117 43 D HA -0.193 4.448 4.640 0.001 0.000 0.197 43 D C 2.051 178.297 176.300 -0.091 0.000 0.987 43 D CA 1.864 55.797 54.000 -0.111 0.000 0.829 43 D CB -0.674 40.124 40.800 -0.004 0.000 0.961 43 D HN 0.587 nan 8.370 nan 0.000 0.460 44 H N 0.846 119.850 119.070 -0.111 0.000 2.290 44 H HA -0.036 4.521 4.556 0.001 0.000 0.298 44 H C 1.852 177.125 175.328 -0.091 0.000 1.087 44 H CA 2.441 58.438 56.048 -0.084 0.000 1.291 44 H CB -0.383 29.301 29.762 -0.130 0.000 1.369 44 H HN 0.036 nan 8.280 nan 0.000 0.492 45 A N 0.596 123.205 122.820 -0.352 0.000 2.024 45 A HA -0.158 4.162 4.320 0.001 0.000 0.220 45 A C 2.449 179.931 177.584 -0.171 0.000 1.164 45 A CA 1.747 53.611 52.037 -0.289 0.000 0.643 45 A CB -0.433 18.481 19.000 -0.143 0.000 0.806 45 A HN 0.547 nan 8.150 nan 0.000 0.451 46 R N -0.711 119.655 120.500 -0.224 0.000 2.112 46 R HA 0.093 4.433 4.340 0.001 0.000 0.216 46 R C 1.441 177.716 176.300 -0.043 0.000 1.080 46 R CA 0.338 56.353 56.100 -0.142 0.000 0.996 46 R CB -0.299 29.817 30.300 -0.307 0.000 0.902 46 R HN 0.464 nan 8.270 nan 0.000 0.449 47 G N 0.725 109.460 108.800 -0.108 0.000 2.664 47 G HA2 0.192 4.153 3.960 0.001 0.000 0.242 47 G HA3 0.192 4.153 3.960 0.001 0.000 0.242 47 G C -0.234 174.631 174.900 -0.059 0.000 1.225 47 G CA -0.077 44.983 45.100 -0.066 0.000 0.849 47 G HN 0.229 nan 8.290 nan 0.000 0.581 48 T N -1.182 113.358 114.554 -0.023 0.000 2.896 48 T HA 0.694 5.045 4.350 0.001 0.000 0.297 48 T C -0.793 173.934 174.700 0.044 0.000 1.108 48 T CA -0.900 61.189 62.100 -0.019 0.000 1.004 48 T CB 2.382 71.226 68.868 -0.041 0.000 1.159 48 T HN 0.472 nan 8.240 nan 0.000 0.499 49 Q N 0.691 120.542 119.800 0.085 0.000 2.451 49 Q HA 0.657 4.998 4.340 0.001 0.000 0.281 49 Q C -0.837 175.238 176.000 0.125 0.000 1.099 49 Q CA -0.793 55.104 55.803 0.157 0.000 0.806 49 Q CB 2.284 31.208 28.738 0.310 0.000 1.419 49 Q HN 0.933 nan 8.270 nan 0.000 0.427 50 T N -1.550 113.088 114.554 0.140 0.000 2.799 50 T HA 0.584 4.934 4.350 0.001 0.000 0.286 50 T C 0.903 175.647 174.700 0.073 0.000 0.973 50 T CA -0.094 62.055 62.100 0.081 0.000 1.035 50 T CB 1.233 70.145 68.868 0.073 0.000 0.932 50 T HN 0.963 nan 8.240 nan 0.000 0.469 51 G N 1.370 110.125 108.800 -0.075 0.000 2.162 51 G HA2 -0.206 3.755 3.960 0.001 0.000 0.260 51 G HA3 -0.206 3.755 3.960 0.001 0.000 0.260 51 G C -0.180 174.260 174.900 -0.767 0.000 0.976 51 G CA -0.085 44.825 45.100 -0.317 0.000 0.655 51 G HN 0.729 nan 8.290 nan 0.000 0.533 52 F N -0.889 118.935 119.950 -0.210 0.000 2.596 52 F HA 0.534 5.062 4.527 0.001 0.000 0.311 52 F C 0.383 176.059 175.800 -0.206 0.000 1.116 52 F CA -0.974 56.827 58.000 -0.331 0.000 0.957 52 F CB 1.968 40.575 39.000 -0.654 0.000 1.250 52 F HN 0.030 nan 8.300 nan 0.000 0.444 53 V N 3.203 123.116 119.914 -0.001 0.000 2.740 53 V HA 0.122 4.242 4.120 0.001 0.000 0.303 53 V C 0.852 177.027 176.094 0.135 0.000 1.054 53 V CA -0.458 61.865 62.300 0.038 0.000 1.106 53 V CB 0.584 32.434 31.823 0.045 0.000 0.957 53 V HN 0.633 nan 8.190 nan 0.000 0.486 54 R N 3.214 123.791 120.500 0.127 0.000 2.504 54 R HA -0.126 4.215 4.340 0.001 0.000 0.302 54 R C -0.089 176.464 176.300 0.423 0.000 0.893 54 R CA 0.753 56.961 56.100 0.180 0.000 1.138 54 R CB -0.075 30.200 30.300 -0.042 0.000 0.880 54 R HN 0.852 nan 8.270 nan 0.000 0.415 55 Y N 0.291 120.692 120.300 0.168 0.000 2.830 55 Y HA 0.406 4.957 4.550 0.001 0.000 0.248 55 Y C -1.169 174.814 175.900 0.138 0.000 1.119 55 Y CA -1.486 56.719 58.100 0.175 0.000 1.164 55 Y CB -0.346 38.146 38.460 0.053 0.000 1.237 55 Y HN 0.329 nan 8.280 nan 0.000 0.598 56 D N 0.834 121.305 120.400 0.118 0.000 2.384 56 D HA 0.312 4.952 4.640 0.001 0.000 0.250 56 D C -0.219 176.163 176.300 0.138 0.000 1.029 56 D CA 0.264 54.236 54.000 -0.047 0.000 0.990 56 D CB 1.083 41.851 40.800 -0.053 0.000 1.175 56 D HN 0.251 nan 8.370 nan 0.000 0.532 57 D N 1.001 121.424 120.400 0.038 0.000 2.705 57 D HA -0.133 4.507 4.640 0.001 0.000 0.240 57 D C 0.754 177.126 176.300 0.121 0.000 1.137 57 D CA 1.249 55.296 54.000 0.079 0.000 0.677 57 D CB -1.182 39.691 40.800 0.121 0.000 1.049 57 D HN 0.795 nan 8.370 nan 0.000 0.427 58 G N -0.737 108.057 108.800 -0.010 0.000 2.168 58 G HA2 -0.346 3.615 3.960 0.001 0.000 0.257 58 G HA3 -0.346 3.615 3.960 0.001 0.000 0.257 58 G C -0.117 174.664 174.900 -0.199 0.000 0.997 58 G CA 0.832 45.858 45.100 -0.124 0.000 0.708 58 G HN 0.503 nan 8.290 nan 0.000 0.520 59 Y N -1.946 118.210 120.300 -0.239 0.000 2.553 59 Y HA 0.623 5.173 4.550 0.001 0.000 0.347 59 Y C -0.016 175.704 175.900 -0.299 0.000 1.019 59 Y CA -1.108 56.752 58.100 -0.399 0.000 1.032 59 Y CB 2.392 40.328 38.460 -0.873 0.000 1.284 59 Y HN 0.108 nan 8.280 nan 0.000 0.466 60 V N 2.204 122.144 119.914 0.043 0.000 2.444 60 V HA 0.414 4.535 4.120 0.001 0.000 0.294 60 V C -0.416 175.800 176.094 0.205 0.000 1.022 60 V CA -0.789 61.619 62.300 0.181 0.000 0.850 60 V CB 1.723 33.636 31.823 0.151 0.000 0.992 60 V HN 0.851 nan 8.190 nan 0.000 0.426 61 S N 3.301 119.181 115.700 0.300 0.000 2.601 61 S HA 0.695 5.166 4.470 0.001 0.000 0.271 61 S C 0.273 174.988 174.600 0.192 0.000 1.305 61 S CA -0.418 57.937 58.200 0.258 0.000 1.022 61 S CB 1.387 64.742 63.200 0.259 0.000 0.940 61 S HN 1.002 nan 8.310 nan 0.000 0.525 62 T N -0.956 113.699 114.554 0.169 0.000 2.865 62 T HA 0.712 5.063 4.350 0.001 0.000 0.294 62 T C -0.676 174.119 174.700 0.157 0.000 1.119 62 T CA -0.832 61.365 62.100 0.162 0.000 1.007 62 T CB 1.393 70.340 68.868 0.132 0.000 1.225 62 T HN 0.362 nan 8.240 nan 0.000 0.515 63 S N 0.361 116.175 115.700 0.191 0.000 2.621 63 S HA 0.512 4.982 4.470 0.001 0.000 0.302 63 S C 1.067 175.812 174.600 0.241 0.000 1.093 63 S CA -0.961 57.352 58.200 0.188 0.000 1.017 63 S CB 1.284 64.594 63.200 0.183 0.000 1.077 63 S HN 0.671 nan 8.310 nan 0.000 0.517 64 L N 1.418 122.753 121.223 0.187 0.000 2.478 64 L HA 0.123 4.464 4.340 0.001 0.000 0.223 64 L C 0.862 177.872 176.870 0.233 0.000 1.140 64 L CA 0.315 55.268 54.840 0.189 0.000 0.842 64 L CB -0.151 41.979 42.059 0.118 0.000 0.953 64 L HN 0.722 nan 8.230 nan 0.000 0.452 65 S N -2.584 113.214 115.700 0.164 0.000 2.579 65 S HA 0.295 4.766 4.470 0.001 0.000 0.272 65 S C 0.133 174.449 174.600 -0.474 0.000 1.141 65 S CA -0.799 57.333 58.200 -0.113 0.000 0.843 65 S CB 1.833 64.983 63.200 -0.084 0.000 1.122 65 S HN -0.085 nan 8.310 nan 0.000 0.468 66 L N 1.410 122.003 121.223 -1.051 0.000 2.017 66 L HA 0.092 4.433 4.340 0.001 0.000 0.208 66 L C 2.742 179.430 176.870 -0.303 0.000 1.073 66 L CA 1.742 56.072 54.840 -0.851 0.000 0.745 66 L CB -0.643 40.947 42.059 -0.781 0.000 0.894 66 L HN 0.895 nan 8.230 nan 0.000 0.432 67 R N -0.402 119.968 120.500 -0.216 0.000 2.096 67 R HA -0.148 4.192 4.340 0.001 0.000 0.240 67 R C 2.178 178.476 176.300 -0.003 0.000 1.139 67 R CA 2.052 58.114 56.100 -0.062 0.000 0.952 67 R CB -0.757 29.508 30.300 -0.058 0.000 0.854 67 R HN 0.508 nan 8.270 nan 0.000 0.436 68 S N 0.474 116.166 115.700 -0.013 0.000 2.399 68 S HA -0.086 4.385 4.470 0.001 0.000 0.231 68 S C 2.009 176.646 174.600 0.062 0.000 1.022 68 S CA 1.080 59.300 58.200 0.033 0.000 0.983 68 S CB -0.182 63.048 63.200 0.050 0.000 0.803 68 S HN 0.530 nan 8.310 nan 0.000 0.480 69 A N 1.242 124.107 122.820 0.075 0.000 1.898 69 A HA -0.148 4.172 4.320 0.001 0.000 0.216 69 A C 1.939 179.619 177.584 0.160 0.000 1.181 69 A CA 1.448 53.566 52.037 0.136 0.000 0.620 69 A CB -0.944 18.180 19.000 0.207 0.000 0.819 69 A HN 0.693 nan 8.150 nan 0.000 0.442 70 H N -0.190 118.897 119.070 0.028 0.000 2.387 70 H HA -0.036 4.521 4.556 0.001 0.000 0.299 70 H C 1.877 177.231 175.328 0.044 0.000 1.090 70 H CA 1.402 57.481 56.048 0.053 0.000 1.332 70 H CB -0.040 29.715 29.762 -0.012 0.000 1.386 70 H HN 0.415 nan 8.280 nan 0.000 0.516 71 L N 0.256 121.476 121.223 -0.004 0.000 2.046 71 L HA -0.144 4.197 4.340 0.001 0.000 0.208 71 L C 3.086 179.925 176.870 -0.053 0.000 1.077 71 L CA 0.938 55.732 54.840 -0.076 0.000 0.747 71 L CB -0.625 41.419 42.059 -0.024 0.000 0.896 71 L HN 0.317 nan 8.230 nan 0.000 0.432 72 A N 0.556 123.370 122.820 -0.010 0.000 1.902 72 A HA -0.117 4.204 4.320 0.001 0.000 0.217 72 A C 2.418 179.954 177.584 -0.081 0.000 1.181 72 A CA 1.765 53.787 52.037 -0.025 0.000 0.623 72 A CB -1.220 17.785 19.000 0.008 0.000 0.818 72 A HN 0.439 nan 8.150 nan 0.000 0.443 73 G N -1.300 107.452 108.800 -0.081 0.000 2.418 73 G HA2 -0.191 3.770 3.960 0.001 0.000 0.217 73 G HA3 -0.191 3.770 3.960 0.001 0.000 0.217 73 G C 1.568 176.309 174.900 -0.264 0.000 1.158 73 G CA 0.925 45.872 45.100 -0.255 0.000 0.771 73 G HN 0.444 nan 8.290 nan 0.000 0.545 74 Q N 0.644 120.374 119.800 -0.117 0.000 2.084 74 Q HA -0.079 4.262 4.340 0.001 0.000 0.202 74 Q C 2.814 178.762 176.000 -0.085 0.000 0.978 74 Q CA 1.340 57.093 55.803 -0.083 0.000 0.844 74 Q CB -0.767 27.889 28.738 -0.137 0.000 0.898 74 Q HN 0.478 nan 8.270 nan 0.000 0.426 75 S N 0.118 115.764 115.700 -0.090 0.000 2.400 75 S HA -0.085 4.385 4.470 0.001 0.000 0.232 75 S C 1.705 176.256 174.600 -0.081 0.000 1.025 75 S CA 0.968 59.127 58.200 -0.068 0.000 0.993 75 S CB 0.020 63.187 63.200 -0.055 0.000 0.808 75 S HN 0.400 nan 8.310 nan 0.000 0.478 76 I N -0.700 119.788 120.570 -0.135 0.000 4.227 76 I HA 0.308 4.478 4.170 0.001 0.000 0.334 76 I C 0.414 176.405 176.117 -0.210 0.000 1.341 76 I CA 0.190 61.401 61.300 -0.148 0.000 1.123 76 I CB 0.453 38.355 38.000 -0.162 0.000 1.097 76 I HN 0.124 nan 8.210 nan 0.000 0.399 77 L N 0.078 121.137 121.223 -0.273 0.000 3.429 77 L HA 0.214 4.555 4.340 0.001 0.000 0.311 77 L C 1.826 178.684 176.870 -0.020 0.000 1.274 77 L CA 0.024 54.655 54.840 -0.348 0.000 1.037 77 L CB 0.556 42.025 42.059 -0.983 0.000 1.433 77 L HN 0.077 nan 8.230 nan 0.000 0.614 78 S N 0.582 116.311 115.700 0.047 0.000 2.404 78 S HA -0.198 4.273 4.470 0.001 0.000 0.230 78 S C 1.511 176.240 174.600 0.214 0.000 1.046 78 S CA 1.438 59.721 58.200 0.137 0.000 1.135 78 S CB -0.917 62.325 63.200 0.070 0.000 1.056 78 S HN 0.472 nan 8.310 nan 0.000 0.426 79 G N 0.837 109.741 108.800 0.174 0.000 3.343 79 G HA2 0.440 4.400 3.960 0.001 0.000 0.264 79 G HA3 0.440 4.400 3.960 0.001 0.000 0.264 79 G C -1.035 173.942 174.900 0.128 0.000 0.884 79 G CA -0.342 44.844 45.100 0.144 0.000 1.916 79 G HN 0.384 nan 8.290 nan 0.000 0.618 80 Y N 0.361 120.714 120.300 0.089 0.000 2.331 80 Y HA 0.257 4.808 4.550 0.001 0.000 0.334 80 Y C 1.460 177.378 175.900 0.029 0.000 0.960 80 Y CA -0.601 57.537 58.100 0.063 0.000 1.130 80 Y CB 2.227 40.750 38.460 0.105 0.000 1.164 80 Y HN 0.303 nan 8.280 nan 0.000 0.458 81 S N 1.140 116.852 115.700 0.020 0.000 2.400 81 S HA -0.080 4.391 4.470 0.001 0.000 0.232 81 S C 0.383 174.751 174.600 -0.388 0.000 1.025 81 S CA 1.482 59.561 58.200 -0.201 0.000 0.993 81 S CB -0.079 63.037 63.200 -0.141 0.000 0.808 81 S HN 0.679 nan 8.310 nan 0.000 0.478 82 T N 0.459 114.916 114.554 -0.163 0.000 2.923 82 T HA 0.610 4.961 4.350 0.001 0.000 0.311 82 T C -1.245 173.395 174.700 -0.100 0.000 1.183 82 T CA -0.790 61.143 62.100 -0.279 0.000 1.020 82 T CB 1.875 70.539 68.868 -0.339 0.000 1.165 82 T HN 0.333 nan 8.240 nan 0.000 0.482 83 Y N -0.484 119.599 120.300 -0.361 0.000 2.744 83 Y HA 0.834 5.385 4.550 0.001 0.000 0.330 83 Y C -2.235 173.310 175.900 -0.592 0.000 1.263 83 Y CA -1.784 56.117 58.100 -0.332 0.000 1.065 83 Y CB 0.852 39.170 38.460 -0.237 0.000 1.306 83 Y HN 0.600 nan 8.280 nan 0.000 0.459 84 Y N 0.813 121.174 120.300 0.102 0.000 2.524 84 Y HA 0.706 5.257 4.550 0.001 0.000 0.344 84 Y C -0.644 175.230 175.900 -0.042 0.000 1.012 84 Y CA -1.302 56.726 58.100 -0.120 0.000 1.068 84 Y CB 2.238 40.426 38.460 -0.453 0.000 1.249 84 Y HN 0.499 nan 8.280 nan 0.000 0.468 85 I N 3.177 123.815 120.570 0.113 0.000 2.382 85 I HA 0.261 4.432 4.170 0.001 0.000 0.286 85 I C -1.204 175.031 176.117 0.197 0.000 1.002 85 I CA -0.754 60.682 61.300 0.227 0.000 1.135 85 I CB 0.736 38.918 38.000 0.303 0.000 1.288 85 I HN 0.499 nan 8.210 nan 0.000 0.448 86 Y N 5.216 125.743 120.300 0.378 0.000 2.299 86 Y HA 0.379 4.930 4.550 0.001 0.000 0.326 86 Y C 0.275 176.302 175.900 0.212 0.000 1.164 86 Y CA -0.571 57.717 58.100 0.313 0.000 1.234 86 Y CB 1.263 39.853 38.460 0.217 0.000 1.219 86 Y HN 0.169 nan 8.280 nan 0.000 0.497 87 V N 5.630 125.696 119.914 0.253 0.000 2.370 87 V HA 0.401 4.521 4.120 0.001 0.000 0.283 87 V C -0.307 175.758 176.094 -0.049 0.000 1.023 87 V CA -0.707 61.572 62.300 -0.036 0.000 0.857 87 V CB 0.820 32.670 31.823 0.044 0.000 0.985 87 V HN 0.530 nan 8.190 nan 0.000 0.443 88 I N 3.701 124.167 120.570 -0.173 0.000 2.465 88 I HA 0.689 4.859 4.170 0.001 0.000 0.291 88 I C 0.523 176.548 176.117 -0.154 0.000 1.014 88 I CA -0.490 60.741 61.300 -0.115 0.000 1.093 88 I CB 1.985 39.942 38.000 -0.072 0.000 1.267 88 I HN 0.658 nan 8.210 nan 0.000 0.431 89 A N 3.555 126.306 122.820 -0.115 0.000 2.407 89 A HA 0.501 4.821 4.320 0.001 0.000 0.248 89 A C 0.467 178.004 177.584 -0.077 0.000 1.082 89 A CA -0.229 51.762 52.037 -0.076 0.000 0.785 89 A CB -0.042 18.986 19.000 0.047 0.000 1.020 89 A HN 0.760 nan 8.150 nan 0.000 0.489 90 T N -0.487 114.046 114.554 -0.035 0.000 2.907 90 T HA 0.612 4.963 4.350 0.001 0.000 0.298 90 T C -0.032 174.683 174.700 0.025 0.000 1.017 90 T CA 0.154 62.242 62.100 -0.021 0.000 1.118 90 T CB 1.078 69.933 68.868 -0.023 0.000 0.948 90 T HN 2.013 nan 8.240 nan 0.000 0.531 91 A N 3.394 126.223 122.820 0.014 0.000 2.608 91 A HA 0.708 5.028 4.320 0.001 0.000 0.292 91 A C -2.611 174.957 177.584 -0.026 0.000 1.066 91 A CA -1.522 50.553 52.037 0.064 0.000 0.676 91 A CB 1.043 20.179 19.000 0.227 0.000 1.277 91 A HN 0.521 nan 8.150 nan 0.000 0.413 92 P HA -0.051 nan 4.420 nan 0.000 0.244 92 P C 0.318 177.517 177.300 -0.169 0.000 1.211 92 P CA 0.773 63.790 63.100 -0.139 0.000 0.760 92 P CB -0.274 31.377 31.700 -0.082 0.000 0.961 93 N N -1.223 117.436 118.700 -0.067 0.000 2.467 93 N HA -0.011 4.729 4.740 0.001 0.000 0.184 93 N C 0.461 175.915 175.510 -0.094 0.000 1.106 93 N CA 0.456 53.490 53.050 -0.027 0.000 0.892 93 N CB -0.458 38.068 38.487 0.064 0.000 0.969 93 N HN 0.080 nan 8.380 nan 0.000 0.454 94 M N 0.793 120.265 119.600 -0.213 0.000 2.209 94 M HA 0.354 4.834 4.480 0.001 0.000 0.355 94 M C -1.116 174.927 176.300 -0.430 0.000 1.171 94 M CA -0.580 54.633 55.300 -0.146 0.000 1.069 94 M CB 0.548 33.104 32.600 -0.074 0.000 1.622 94 M HN -0.154 nan 8.290 nan 0.000 0.459 95 F N 1.772 121.775 119.950 0.089 0.000 2.493 95 F HA 0.317 4.844 4.527 0.001 0.000 0.329 95 F C 0.785 176.618 175.800 0.055 0.000 1.126 95 F CA -0.937 57.102 58.000 0.066 0.000 0.937 95 F CB 1.121 40.175 39.000 0.089 0.000 1.146 95 F HN 0.514 nan 8.300 nan 0.000 0.442 96 N N 2.860 121.674 118.700 0.190 0.000 2.416 96 N HA 0.018 4.758 4.740 0.001 0.000 0.271 96 N C 0.915 176.518 175.510 0.155 0.000 1.245 96 N CA 0.255 53.391 53.050 0.142 0.000 0.940 96 N CB 1.193 39.742 38.487 0.103 0.000 1.175 96 N HN 0.504 nan 8.380 nan 0.000 0.483 97 V N 3.907 123.898 119.914 0.129 0.000 2.490 97 V HA -0.208 3.913 4.120 0.001 0.000 0.250 97 V C 1.856 178.006 176.094 0.094 0.000 1.061 97 V CA 1.281 63.634 62.300 0.089 0.000 1.064 97 V CB -0.447 31.417 31.823 0.069 0.000 0.670 97 V HN 0.632 nan 8.190 nan 0.000 0.461 98 N N 0.256 119.016 118.700 0.100 0.000 2.270 98 N HA -0.112 4.629 4.740 0.001 0.000 0.181 98 N C 1.488 177.092 175.510 0.157 0.000 1.016 98 N CA 1.249 54.365 53.050 0.109 0.000 0.870 98 N CB -0.287 38.252 38.487 0.087 0.000 0.979 98 N HN 0.467 nan 8.380 nan 0.000 0.431 99 D N -0.362 120.133 120.400 0.159 0.000 2.234 99 D HA -0.004 4.637 4.640 0.001 0.000 0.205 99 D C 1.844 178.317 176.300 0.288 0.000 0.962 99 D CA 0.437 54.554 54.000 0.195 0.000 0.855 99 D CB 0.170 41.056 40.800 0.143 0.000 0.951 99 D HN 0.050 nan 8.370 nan 0.000 0.500 100 V N 0.557 120.620 119.914 0.249 0.000 2.599 100 V HA -0.016 4.104 4.120 0.001 0.000 0.245 100 V C 2.334 178.694 176.094 0.444 0.000 1.046 100 V CA 0.701 63.195 62.300 0.324 0.000 1.065 100 V CB -0.008 31.863 31.823 0.079 0.000 0.703 100 V HN 0.151 nan 8.190 nan 0.000 0.464 101 L N -0.381 121.000 121.223 0.263 0.000 2.375 101 L HA 0.351 4.692 4.340 0.001 0.000 0.215 101 L C 1.765 178.923 176.870 0.480 0.000 1.108 101 L CA 0.827 55.815 54.840 0.247 0.000 0.830 101 L CB -0.744 41.379 42.059 0.107 0.000 0.959 101 L HN 0.527 nan 8.230 nan 0.000 0.457 102 G N 1.167 110.224 108.800 0.428 0.000 2.583 102 G HA2 -0.407 3.554 3.960 0.001 0.000 0.292 102 G HA3 -0.407 3.554 3.960 0.001 0.000 0.292 102 G C 0.872 175.902 174.900 0.216 0.000 1.203 102 G CA 1.027 46.358 45.100 0.385 0.000 0.987 102 G HN 0.204 nan 8.290 nan 0.000 0.554 103 V N -2.754 117.243 119.914 0.138 0.000 2.867 103 V HA 0.035 4.156 4.120 0.001 0.000 0.260 103 V C 2.151 178.102 176.094 -0.239 0.000 1.099 103 V CA 2.584 64.826 62.300 -0.098 0.000 1.122 103 V CB -0.890 30.803 31.823 -0.217 0.000 0.708 103 V HN 0.703 nan 8.190 nan 0.000 0.490 104 Y N 0.843 121.199 120.300 0.095 0.000 2.461 104 Y HA 0.402 4.953 4.550 0.001 0.000 0.277 104 Y C 1.763 177.741 175.900 0.129 0.000 1.182 104 Y CA 0.196 58.349 58.100 0.088 0.000 1.276 104 Y CB -0.269 38.211 38.460 0.033 0.000 1.087 104 Y HN 0.236 nan 8.280 nan 0.000 0.519 105 S N 1.829 117.634 115.700 0.174 0.000 2.481 105 S HA 0.061 4.531 4.470 0.001 0.000 0.282 105 S C -1.465 173.129 174.600 -0.010 0.000 1.243 105 S CA -1.241 57.017 58.200 0.097 0.000 1.078 105 S CB 0.714 63.956 63.200 0.069 0.000 0.916 105 S HN 0.111 nan 8.310 nan 0.000 0.495 106 P HA -0.042 nan 4.420 nan 0.000 0.217 106 P C -0.134 176.763 177.300 -0.671 0.000 1.150 106 P CA 1.174 64.062 63.100 -0.352 0.000 0.832 106 P CB 0.106 31.554 31.700 -0.421 0.000 0.787 107 H N -2.609 116.341 119.070 -0.201 0.000 2.348 107 H HA 0.256 4.813 4.556 0.001 0.000 0.232 107 H C -1.883 173.112 175.328 -0.555 0.000 1.419 107 H CA -1.724 54.045 56.048 -0.464 0.000 1.416 107 H CB 0.787 30.314 29.762 -0.393 0.000 1.510 107 H HN 0.082 nan 8.280 nan 0.000 0.507 108 P HA -0.219 nan 4.420 nan 0.000 0.213 108 P C 1.515 178.736 177.300 -0.133 0.000 1.170 108 P CA 1.525 64.537 63.100 -0.145 0.000 0.902 108 P CB -0.211 31.486 31.700 -0.004 0.000 0.789 109 Y N -0.300 120.041 120.300 0.069 0.000 2.538 109 Y HA -0.095 4.456 4.550 0.001 0.000 0.287 109 Y C 1.655 177.593 175.900 0.064 0.000 1.157 109 Y CA 0.678 58.813 58.100 0.060 0.000 1.338 109 Y CB -1.894 36.597 38.460 0.050 0.000 0.970 109 Y HN 0.115 nan 8.280 nan 0.000 0.564 110 E N 0.336 120.459 120.200 -0.128 0.000 2.250 110 E HA -0.080 4.271 4.350 0.001 0.000 0.192 110 E C 0.087 176.706 176.600 0.031 0.000 0.986 110 E CA 0.465 56.860 56.400 -0.008 0.000 0.849 110 E CB -0.008 29.638 29.700 -0.089 0.000 0.797 110 E HN 0.528 nan 8.360 nan 0.000 0.482 111 Q N 1.247 121.061 119.800 0.023 0.000 2.454 111 Q HA -0.203 4.138 4.340 0.001 0.000 0.341 111 Q C -1.087 174.955 176.000 0.069 0.000 1.437 111 Q CA 0.521 56.356 55.803 0.054 0.000 0.935 111 Q CB -1.495 27.284 28.738 0.068 0.000 1.164 111 Q HN 0.329 nan 8.270 nan 0.000 0.373 112 E N -0.023 120.218 120.200 0.068 0.000 2.277 112 E HA 0.502 4.853 4.350 0.001 0.000 0.274 112 E C -0.409 176.259 176.600 0.114 0.000 1.022 112 E CA -0.711 55.746 56.400 0.095 0.000 0.853 112 E CB 1.597 31.355 29.700 0.097 0.000 1.086 112 E HN 0.075 nan 8.360 nan 0.000 0.397 113 V N 2.325 122.316 119.914 0.127 0.000 2.409 113 V HA 0.240 4.360 4.120 0.001 0.000 0.291 113 V C -0.324 175.867 176.094 0.160 0.000 1.020 113 V CA -0.594 61.785 62.300 0.132 0.000 0.848 113 V CB 1.661 33.543 31.823 0.097 0.000 0.990 113 V HN 0.588 nan 8.190 nan 0.000 0.430 114 S N 3.164 118.986 115.700 0.203 0.000 2.525 114 S HA 0.773 5.244 4.470 0.001 0.000 0.290 114 S C 0.146 174.923 174.600 0.295 0.000 1.152 114 S CA -0.421 57.919 58.200 0.234 0.000 1.072 114 S CB 1.671 64.972 63.200 0.170 0.000 1.027 114 S HN 0.997 nan 8.310 nan 0.000 0.500 115 A N 3.157 126.106 122.820 0.215 0.000 2.249 115 A HA 0.518 4.839 4.320 0.001 0.000 0.314 115 A C -0.375 177.232 177.584 0.037 0.000 1.290 115 A CA -0.591 51.529 52.037 0.139 0.000 0.893 115 A CB 0.146 19.186 19.000 0.067 0.000 1.165 115 A HN 0.661 nan 8.150 nan 0.000 0.530 116 L N 3.585 124.779 121.223 -0.048 0.000 2.500 116 L HA 0.446 4.787 4.340 0.001 0.000 0.272 116 L C 1.210 177.928 176.870 -0.254 0.000 1.149 116 L CA 1.829 56.378 54.840 -0.484 0.000 0.897 116 L CB -0.456 41.468 42.059 -0.225 0.000 1.178 116 L HN 1.531 nan 8.230 nan 0.000 0.473 117 G N 2.960 111.560 108.800 -0.333 0.000 2.159 117 G HA2 0.042 4.002 3.960 0.001 0.000 0.256 117 G HA3 0.042 4.002 3.960 0.001 0.000 0.256 117 G C 0.903 175.797 174.900 -0.009 0.000 0.977 117 G CA 0.345 45.325 45.100 -0.200 0.000 0.652 117 G HN 2.082 nan 8.290 nan 0.000 0.531 118 G N -1.440 107.375 108.800 0.025 0.000 2.525 118 G HA2 0.256 4.216 3.960 0.001 0.000 0.685 118 G HA3 0.256 4.216 3.960 0.001 0.000 0.685 118 G C -0.659 174.273 174.900 0.053 0.000 1.290 118 G CA -0.295 44.862 45.100 0.094 0.000 0.915 118 G HN 1.222 nan 8.290 nan 0.000 0.548 119 I N 2.628 123.165 120.570 -0.055 0.000 2.411 119 I HA 0.371 4.542 4.170 0.001 0.000 0.284 119 I C -1.911 174.003 176.117 -0.337 0.000 1.012 119 I CA -2.100 59.111 61.300 -0.149 0.000 1.119 119 I CB 2.500 40.441 38.000 -0.099 0.000 1.261 119 I HN 0.335 nan 8.210 nan 0.000 0.448 120 P HA -0.081 nan 4.420 nan 0.000 0.269 120 P C 0.286 177.424 177.300 -0.271 0.000 1.215 120 P CA 0.008 62.681 63.100 -0.712 0.000 0.780 120 P CB 0.850 32.062 31.700 -0.813 0.000 0.898 121 Y N 2.507 122.641 120.300 -0.276 0.000 2.256 121 Y HA -0.234 4.316 4.550 0.001 0.000 0.288 121 Y C 2.407 178.294 175.900 -0.023 0.000 1.155 121 Y CA 2.510 60.537 58.100 -0.123 0.000 1.203 121 Y CB -0.738 37.669 38.460 -0.088 0.000 0.980 121 Y HN 0.382 nan 8.280 nan 0.000 0.530 122 S N -0.985 114.697 115.700 -0.030 0.000 2.515 122 S HA -0.180 4.290 4.470 0.001 0.000 0.231 122 S C 1.756 176.344 174.600 -0.020 0.000 0.987 122 S CA 1.021 59.227 58.200 0.010 0.000 0.936 122 S CB -0.333 62.942 63.200 0.124 0.000 0.766 122 S HN 0.705 nan 8.310 nan 0.000 0.528 123 Q N 0.195 119.864 119.800 -0.217 0.000 2.356 123 Q HA 0.340 4.681 4.340 0.001 0.000 0.205 123 Q C -0.278 175.630 176.000 -0.153 0.000 0.901 123 Q CA -0.039 55.415 55.803 -0.582 0.000 0.938 123 Q CB 0.181 28.543 28.738 -0.628 0.000 1.081 123 Q HN 0.594 nan 8.270 nan 0.000 0.517 124 I N 1.740 122.269 120.570 -0.068 0.000 2.301 124 I HA -0.000 4.170 4.170 0.001 0.000 0.292 124 I C 0.310 176.422 176.117 -0.009 0.000 1.046 124 I CA -0.388 60.897 61.300 -0.024 0.000 1.282 124 I CB 0.666 38.645 38.000 -0.034 0.000 1.409 124 I HN 0.193 nan 8.210 nan 0.000 0.484 125 Y N 7.050 127.169 120.300 -0.301 0.000 2.145 125 Y HA 0.058 4.609 4.550 0.001 0.000 0.286 125 Y C 1.228 176.861 175.900 -0.445 0.000 1.145 125 Y CA 1.382 59.067 58.100 -0.691 0.000 1.148 125 Y CB 0.152 38.154 38.460 -0.763 0.000 0.981 125 Y HN 0.560 nan 8.280 nan 0.000 0.507 126 G N -2.774 105.824 108.800 -0.337 0.000 2.427 126 G HA2 0.391 4.351 3.960 0.001 0.000 0.306 126 G HA3 0.391 4.351 3.960 0.001 0.000 0.306 126 G C -2.191 172.621 174.900 -0.146 0.000 1.280 126 G CA -0.392 44.354 45.100 -0.591 0.000 0.837 126 G HN 0.374 nan 8.290 nan 0.000 0.482 127 W N -1.968 119.246 121.300 -0.142 0.000 3.153 127 W HA 0.783 5.444 4.660 0.001 0.000 0.316 127 W C -2.267 174.161 176.519 -0.152 0.000 1.255 127 W CA -1.829 55.436 57.345 -0.134 0.000 1.192 127 W CB 0.646 29.977 29.460 -0.215 0.000 1.400 127 W HN 0.558 nan 8.180 nan 0.000 0.568 128 Y N 1.510 121.986 120.300 0.294 0.000 2.409 128 Y HA 0.642 5.193 4.550 0.001 0.000 0.339 128 Y C 0.779 176.774 175.900 0.159 0.000 1.033 128 Y CA -1.308 56.925 58.100 0.221 0.000 1.094 128 Y CB 1.802 40.300 38.460 0.064 0.000 1.210 128 Y HN 0.197 nan 8.280 nan 0.000 0.456 129 R N 1.494 122.125 120.500 0.218 0.000 2.404 129 R HA 0.639 4.980 4.340 0.001 0.000 0.291 129 R C -1.371 174.761 176.300 -0.280 0.000 1.025 129 R CA -0.851 55.130 56.100 -0.199 0.000 0.991 129 R CB 1.315 31.520 30.300 -0.159 0.000 1.053 129 R HN 0.369 nan 8.270 nan 0.000 0.479 130 V N 3.007 122.587 119.914 -0.556 0.000 2.444 130 V HA 0.247 4.368 4.120 0.001 0.000 0.294 130 V C -0.687 175.064 176.094 -0.572 0.000 1.022 130 V CA -0.988 60.955 62.300 -0.594 0.000 0.850 130 V CB 1.584 32.781 31.823 -1.044 0.000 0.992 130 V HN 0.788 nan 8.190 nan 0.000 0.426 131 N N 4.639 123.108 118.700 -0.385 0.000 2.446 131 N HA 0.649 5.390 4.740 0.001 0.000 0.265 131 N C -0.615 174.730 175.510 -0.275 0.000 0.975 131 N CA -0.749 52.031 53.050 -0.450 0.000 0.928 131 N CB 0.741 39.028 38.487 -0.334 0.000 1.160 131 N HN 0.577 nan 8.380 nan 0.000 0.495 132 F N 1.451 121.363 119.950 -0.063 0.000 3.067 132 F HA -0.211 4.317 4.527 0.001 0.000 0.279 132 F C 1.524 177.329 175.800 0.008 0.000 0.945 132 F CA 0.881 58.877 58.000 -0.007 0.000 0.948 132 F CB -2.062 36.933 39.000 -0.008 0.000 0.898 132 F HN 0.841 nan 8.300 nan 0.000 0.746 133 G N -1.785 107.060 108.800 0.076 0.000 2.184 133 G HA2 -0.163 3.798 3.960 0.001 0.000 0.264 133 G HA3 -0.163 3.798 3.960 0.001 0.000 0.264 133 G C -0.083 174.905 174.900 0.146 0.000 0.975 133 G CA -0.022 45.160 45.100 0.135 0.000 0.642 133 G HN 0.882 nan 8.290 nan 0.000 0.536 134 V N 1.923 121.860 119.914 0.038 0.000 2.417 134 V HA 0.545 4.665 4.120 0.001 0.000 0.291 134 V C 0.876 176.894 176.094 -0.127 0.000 1.024 134 V CA -0.951 61.357 62.300 0.012 0.000 0.861 134 V CB 1.674 33.523 31.823 0.043 0.000 0.985 134 V HN 0.313 nan 8.190 nan 0.000 0.436 135 I N 3.625 124.052 120.570 -0.238 0.000 2.556 135 I HA 0.132 4.303 4.170 0.001 0.000 0.284 135 I C 0.328 176.352 176.117 -0.156 0.000 1.114 135 I CA 0.093 61.216 61.300 -0.294 0.000 1.418 135 I CB 0.600 38.310 38.000 -0.484 0.000 1.394 135 I HN 0.639 nan 8.210 nan 0.000 0.552 136 D N 6.684 127.041 120.400 -0.073 0.000 2.339 136 D HA -0.026 4.614 4.640 0.001 0.000 0.241 136 D C 1.209 177.559 176.300 0.084 0.000 1.183 136 D CA -0.416 53.592 54.000 0.013 0.000 0.859 136 D CB 0.936 41.770 40.800 0.056 0.000 1.067 136 D HN 0.510 nan 8.370 nan 0.000 0.484 137 E N 4.120 124.343 120.200 0.038 0.000 2.501 137 E HA -0.224 4.126 4.350 0.001 0.000 0.203 137 E C 0.144 176.854 176.600 0.184 0.000 1.072 137 E CA 0.294 56.737 56.400 0.073 0.000 0.885 137 E CB -0.218 29.483 29.700 0.003 0.000 0.813 137 E HN 0.454 nan 8.360 nan 0.000 0.556 138 R N 1.019 121.589 120.500 0.117 0.000 2.221 138 R HA 0.261 4.601 4.340 0.001 0.000 0.327 138 R C -0.593 175.541 176.300 -0.277 0.000 1.033 138 R CA -0.705 55.350 56.100 -0.075 0.000 0.887 138 R CB 0.481 30.679 30.300 -0.170 0.000 1.057 138 R HN 0.094 nan 8.270 nan 0.000 0.455 139 L N 4.590 125.566 121.223 -0.411 0.000 2.349 139 L HA 0.245 4.586 4.340 0.001 0.000 0.275 139 L C -1.003 175.396 176.870 -0.785 0.000 1.115 139 L CA 0.008 54.405 54.840 -0.739 0.000 0.820 139 L CB 0.779 42.464 42.059 -0.623 0.000 1.135 139 L HN 0.639 nan 8.230 nan 0.000 0.445 140 H N 4.063 122.738 119.070 -0.659 0.000 2.489 140 H HA 0.543 5.099 4.556 0.001 0.000 0.322 140 H C -0.394 174.356 175.328 -0.964 0.000 1.091 140 H CA -0.600 55.030 56.048 -0.696 0.000 1.291 140 H CB 0.861 30.188 29.762 -0.724 0.000 1.436 140 H HN 0.364 nan 8.280 nan 0.000 0.480 141 R N 2.137 122.237 120.500 -0.667 0.000 2.368 141 R HA 0.166 4.507 4.340 0.001 0.000 0.302 141 R C -0.318 175.571 176.300 -0.686 0.000 1.002 141 R CA -0.840 54.810 56.100 -0.750 0.000 0.929 141 R CB 0.680 30.642 30.300 -0.563 0.000 1.073 141 R HN 0.687 nan 8.270 nan 0.000 0.464 142 N N 2.538 120.831 118.700 -0.679 0.000 2.420 142 N HA 0.039 4.780 4.740 0.001 0.000 0.262 142 N C 0.710 176.123 175.510 -0.162 0.000 1.144 142 N CA 0.249 53.085 53.050 -0.358 0.000 0.952 142 N CB 0.582 38.914 38.487 -0.258 0.000 1.081 142 N HN 0.439 nan 8.380 nan 0.000 0.480 143 R N 2.405 122.881 120.500 -0.040 0.000 2.159 143 R HA -0.095 4.246 4.340 0.001 0.000 0.237 143 R C 0.375 176.707 176.300 0.054 0.000 1.131 143 R CA 1.290 57.397 56.100 0.012 0.000 0.982 143 R CB 0.123 30.456 30.300 0.054 0.000 0.868 143 R HN 0.698 nan 8.270 nan 0.000 0.453 144 E N -0.146 120.099 120.200 0.074 0.000 2.403 144 E HA -0.035 4.316 4.350 0.001 0.000 0.188 144 E C -0.759 175.875 176.600 0.057 0.000 1.056 144 E CA -0.338 56.114 56.400 0.086 0.000 0.892 144 E CB 0.174 29.985 29.700 0.185 0.000 1.049 144 E HN 0.209 nan 8.360 nan 0.000 0.465 145 Y N 2.397 122.659 120.300 -0.063 0.000 2.544 145 Y HA 0.002 4.553 4.550 0.001 0.000 0.330 145 Y C 0.038 176.004 175.900 0.109 0.000 1.136 145 Y CA -0.749 57.341 58.100 -0.017 0.000 1.417 145 Y CB 0.459 38.883 38.460 -0.060 0.000 1.229 145 Y HN -0.186 nan 8.280 nan 0.000 0.532 146 R N 5.823 126.104 120.500 -0.366 0.000 2.419 146 R HA 0.021 4.361 4.340 0.001 0.000 0.305 146 R C 0.477 176.531 176.300 -0.409 0.000 1.242 146 R CA 0.071 56.036 56.100 -0.226 0.000 1.105 146 R CB -0.098 30.153 30.300 -0.082 0.000 1.116 146 R HN 0.897 nan 8.270 nan 0.000 0.523 147 D N 1.950 122.170 120.400 -0.301 0.000 2.117 147 D HA -0.174 4.466 4.640 0.001 0.000 0.197 147 D C 1.748 178.047 176.300 -0.002 0.000 0.987 147 D CA 1.323 55.286 54.000 -0.061 0.000 0.829 147 D CB 0.329 41.233 40.800 0.174 0.000 0.961 147 D HN 0.356 nan 8.370 nan 0.000 0.460 148 R N -1.421 119.075 120.500 -0.006 0.000 2.115 148 R HA -0.149 4.191 4.340 0.001 0.000 0.226 148 R C 2.056 178.343 176.300 -0.022 0.000 1.100 148 R CA 0.794 56.895 56.100 0.001 0.000 0.980 148 R CB -0.351 29.954 30.300 0.008 0.000 0.875 148 R HN 0.307 nan 8.270 nan 0.000 0.445 149 Y N 0.022 120.198 120.300 -0.206 0.000 2.133 149 Y HA -0.216 4.335 4.550 0.001 0.000 0.287 149 Y C 1.423 177.120 175.900 -0.339 0.000 1.134 149 Y CA 1.689 59.594 58.100 -0.325 0.000 1.133 149 Y CB -0.409 37.738 38.460 -0.522 0.000 0.987 149 Y HN 0.026 nan 8.280 nan 0.000 0.502 150 Y N 0.209 120.460 120.300 -0.081 0.000 2.571 150 Y HA -0.037 4.514 4.550 0.001 0.000 0.294 150 Y C 2.557 178.414 175.900 -0.071 0.000 1.141 150 Y CA 0.930 58.966 58.100 -0.107 0.000 1.308 150 Y CB -0.606 37.827 38.460 -0.045 0.000 1.002 150 Y HN 0.088 nan 8.280 nan 0.000 0.551 151 R N 1.299 121.830 120.500 0.052 0.000 2.119 151 R HA -0.211 4.130 4.340 0.001 0.000 0.246 151 R C 1.142 177.446 176.300 0.007 0.000 1.146 151 R CA 2.011 58.143 56.100 0.054 0.000 0.962 151 R CB -0.175 30.139 30.300 0.023 0.000 0.863 151 R HN 0.484 nan 8.270 nan 0.000 0.442 152 N N -0.604 118.065 118.700 -0.051 0.000 2.177 152 N HA 0.048 4.788 4.740 0.001 0.000 0.218 152 N C -0.026 175.436 175.510 -0.080 0.000 1.182 152 N CA -0.093 52.919 53.050 -0.063 0.000 0.882 152 N CB 0.385 38.824 38.487 -0.081 0.000 1.052 152 N HN 0.127 nan 8.380 nan 0.000 0.519 153 L N 0.240 121.417 121.223 -0.076 0.000 2.416 153 L HA 0.442 4.783 4.340 0.001 0.000 0.262 153 L C 0.162 177.014 176.870 -0.029 0.000 1.093 153 L CA -0.560 54.235 54.840 -0.076 0.000 0.801 153 L CB 0.913 42.924 42.059 -0.080 0.000 1.191 153 L HN 0.087 nan 8.230 nan 0.000 0.459 154 N N -0.107 118.569 118.700 -0.040 0.000 2.732 154 N HA 0.362 5.103 4.740 0.001 0.000 0.259 154 N C -0.785 174.689 175.510 -0.060 0.000 1.402 154 N CA -0.640 52.387 53.050 -0.037 0.000 0.829 154 N CB 1.954 40.419 38.487 -0.036 0.000 1.495 154 N HN 0.235 nan 8.380 nan 0.000 0.511 155 I N 1.466 121.995 120.570 -0.069 0.000 3.087 155 I HA -0.128 4.042 4.170 0.001 0.000 0.318 155 I C 1.207 177.214 176.117 -0.183 0.000 1.209 155 I CA 0.229 61.457 61.300 -0.120 0.000 1.460 155 I CB -0.935 37.021 38.000 -0.073 0.000 1.306 155 I HN 0.494 nan 8.210 nan 0.000 0.560 156 A N 9.115 131.723 122.820 -0.354 0.000 2.440 156 A HA 0.412 4.732 4.320 0.001 0.000 0.251 156 A C -1.875 175.586 177.584 -0.204 0.000 1.089 156 A CA -1.001 50.824 52.037 -0.354 0.000 0.779 156 A CB -0.536 18.031 19.000 -0.721 0.000 1.022 156 A HN 0.598 nan 8.150 nan 0.000 0.492 157 P HA 0.134 nan 4.420 nan 0.000 0.268 157 P C 0.795 178.068 177.300 -0.046 0.000 1.205 157 P CA 0.509 63.581 63.100 -0.046 0.000 0.771 157 P CB 1.013 32.698 31.700 -0.025 0.000 0.858 158 A N 3.397 126.168 122.820 -0.082 0.000 1.986 158 A HA -0.248 4.072 4.320 0.001 0.000 0.220 158 A C 2.083 179.185 177.584 -0.802 0.000 1.171 158 A CA 1.765 53.642 52.037 -0.268 0.000 0.640 158 A CB -1.237 17.670 19.000 -0.154 0.000 0.811 158 A HN 0.657 nan 8.150 nan 0.000 0.451 159 E N -0.392 119.499 120.200 -0.514 0.000 2.114 159 E HA -0.242 4.109 4.350 0.001 0.000 0.199 159 E C 1.117 177.527 176.600 -0.318 0.000 1.008 159 E CA 1.412 57.581 56.400 -0.384 0.000 0.810 159 E CB -0.209 29.489 29.700 -0.003 0.000 0.739 159 E HN 0.570 nan 8.360 nan 0.000 0.456 160 D N -1.211 119.116 120.400 -0.122 0.000 2.347 160 D HA -0.030 4.611 4.640 0.001 0.000 0.215 160 D C 1.591 177.940 176.300 0.082 0.000 0.976 160 D CA 0.756 54.788 54.000 0.052 0.000 0.884 160 D CB 0.142 41.032 40.800 0.150 0.000 0.915 160 D HN 0.262 nan 8.370 nan 0.000 0.526 161 G N -0.867 107.889 108.800 -0.073 0.000 2.850 161 G HA2 -0.109 3.852 3.960 0.001 0.000 0.211 161 G HA3 -0.109 3.852 3.960 0.001 0.000 0.211 161 G C 0.976 175.764 174.900 -0.187 0.000 1.124 161 G CA -0.197 44.723 45.100 -0.300 0.000 0.769 161 G HN 0.125 nan 8.290 nan 0.000 0.535 162 Y N 2.278 122.549 120.300 -0.048 0.000 2.193 162 Y HA -0.222 4.328 4.550 0.001 0.000 0.285 162 Y C 2.809 178.866 175.900 0.262 0.000 1.166 162 Y CA 1.461 59.615 58.100 0.091 0.000 1.181 162 Y CB -0.358 38.036 38.460 -0.110 0.000 0.976 162 Y HN 0.333 nan 8.280 nan 0.000 0.520 163 R N -0.005 120.692 120.500 0.329 0.000 2.307 163 R HA 0.099 4.439 4.340 0.001 0.000 0.199 163 R C 1.002 177.446 176.300 0.240 0.000 1.000 163 R CA 0.907 57.223 56.100 0.360 0.000 1.023 163 R CB -0.550 29.917 30.300 0.278 0.000 0.908 163 R HN 0.309 nan 8.270 nan 0.000 0.473 164 L N 0.167 121.453 121.223 0.106 0.000 2.693 164 L HA 0.396 4.737 4.340 0.001 0.000 0.235 164 L C 2.067 178.903 176.870 -0.056 0.000 1.127 164 L CA 0.091 54.934 54.840 0.004 0.000 0.914 164 L CB 0.182 42.152 42.059 -0.149 0.000 1.193 164 L HN 0.231 nan 8.230 nan 0.000 0.502 165 A N 0.820 123.591 122.820 -0.082 0.000 1.948 165 A HA -0.111 4.209 4.320 0.001 0.000 0.220 165 A C 1.963 179.264 177.584 -0.471 0.000 1.177 165 A CA 1.603 53.377 52.037 -0.439 0.000 0.636 165 A CB -0.776 17.678 19.000 -0.909 0.000 0.815 165 A HN 0.586 nan 8.150 nan 0.000 0.449 166 G N -2.797 105.912 108.800 -0.151 0.000 2.160 166 G HA2 -0.236 3.724 3.960 0.001 0.000 0.251 166 G HA3 -0.236 3.724 3.960 0.001 0.000 0.251 166 G C -0.067 174.759 174.900 -0.122 0.000 1.008 166 G CA 0.119 45.201 45.100 -0.030 0.000 0.724 166 G HN 0.353 nan 8.290 nan 0.000 0.514 167 F N 1.920 121.617 119.950 -0.421 0.000 2.518 167 F HA 0.362 4.889 4.527 0.001 0.000 0.359 167 F C -0.520 175.153 175.800 -0.212 0.000 1.118 167 F CA -1.894 55.573 58.000 -0.888 0.000 1.287 167 F CB 0.258 38.233 39.000 -1.709 0.000 1.132 167 F HN -0.026 nan 8.300 nan 0.000 0.587 168 P HA -0.033 nan 4.420 nan 0.000 0.268 168 P C -2.129 175.337 177.300 0.276 0.000 1.208 168 P CA -0.978 62.225 63.100 0.171 0.000 0.777 168 P CB 0.306 32.091 31.700 0.142 0.000 0.875 169 P HA -0.164 nan 4.420 nan 0.000 0.222 169 P C 0.474 177.901 177.300 0.212 0.000 1.147 169 P CA 1.582 64.810 63.100 0.214 0.000 0.790 169 P CB -0.198 31.554 31.700 0.086 0.000 0.780 170 D N -3.420 117.069 120.400 0.149 0.000 2.363 170 D HA -0.045 4.596 4.640 0.001 0.000 0.214 170 D C 0.692 177.007 176.300 0.025 0.000 1.093 170 D CA -0.361 53.685 54.000 0.076 0.000 0.837 170 D CB -1.086 39.735 40.800 0.036 0.000 0.948 170 D HN 0.180 nan 8.370 nan 0.000 0.507 171 H N 2.359 121.367 119.070 -0.104 0.000 2.690 171 H HA 0.003 4.560 4.556 0.001 0.000 0.314 171 H C 1.519 176.603 175.328 -0.407 0.000 1.069 171 H CA 0.006 55.834 56.048 -0.367 0.000 1.436 171 H CB 1.326 30.692 29.762 -0.660 0.000 1.462 171 H HN 0.096 nan 8.280 nan 0.000 0.511 172 Q N 4.510 124.063 119.800 -0.411 0.000 2.308 172 Q HA -0.163 4.178 4.340 0.001 0.000 0.209 172 Q C 1.689 177.554 176.000 -0.224 0.000 0.985 172 Q CA 1.354 57.017 55.803 -0.233 0.000 0.881 172 Q CB -0.803 27.827 28.738 -0.181 0.000 0.917 172 Q HN 0.656 nan 8.270 nan 0.000 0.443 173 A N 0.922 123.395 122.820 -0.579 0.000 1.948 173 A HA -0.172 4.149 4.320 0.001 0.000 0.220 173 A C 1.845 179.316 177.584 -0.188 0.000 1.177 173 A CA 1.409 52.983 52.037 -0.772 0.000 0.636 173 A CB -1.441 16.083 19.000 -2.460 0.000 0.815 173 A HN 0.623 nan 8.150 nan 0.000 0.449 174 W N -1.099 120.096 121.300 -0.176 0.000 2.525 174 W HA -0.010 4.651 4.660 0.001 0.000 0.259 174 W C 1.973 178.515 176.519 0.039 0.000 1.253 174 W CA 0.478 57.833 57.345 0.016 0.000 1.262 174 W CB 0.119 29.569 29.460 -0.016 0.000 1.122 174 W HN 0.183 nan 8.180 nan 0.000 0.607 175 R N 0.562 121.192 120.500 0.217 0.000 2.388 175 R HA 0.060 4.401 4.340 0.001 0.000 0.247 175 R C -0.112 176.258 176.300 0.116 0.000 0.931 175 R CA 0.286 56.464 56.100 0.131 0.000 1.082 175 R CB -0.079 30.263 30.300 0.071 0.000 1.135 175 R HN 0.219 nan 8.270 nan 0.000 0.525 176 E N -0.720 119.588 120.200 0.180 0.000 2.413 176 E HA 0.246 4.596 4.350 0.001 0.000 0.277 176 E C -1.172 175.477 176.600 0.081 0.000 0.958 176 E CA -0.971 55.512 56.400 0.138 0.000 0.779 176 E CB 1.201 31.016 29.700 0.191 0.000 1.278 176 E HN -0.069 nan 8.360 nan 0.000 0.456 177 E N 1.601 121.734 120.200 -0.111 0.000 2.413 177 E HA 0.022 4.373 4.350 0.001 0.000 0.263 177 E C -1.520 174.716 176.600 -0.607 0.000 1.015 177 E CA -1.283 54.919 56.400 -0.330 0.000 0.916 177 E CB 0.777 30.335 29.700 -0.237 0.000 0.947 177 E HN 0.409 nan 8.360 nan 0.000 0.440 178 P HA -0.069 nan 4.420 nan 0.000 0.235 178 P C 0.739 177.719 177.300 -0.533 0.000 1.177 178 P CA 0.603 63.201 63.100 -0.838 0.000 0.785 178 P CB 0.209 31.234 31.700 -1.125 0.000 0.885 179 W N 0.318 121.554 121.300 -0.106 0.000 2.392 179 W HA -0.042 4.619 4.660 0.001 0.000 0.279 179 W C 2.103 178.829 176.519 0.346 0.000 1.225 179 W CA 0.116 57.574 57.345 0.189 0.000 1.233 179 W CB -1.250 28.292 29.460 0.136 0.000 1.122 179 W HN -0.001 nan 8.180 nan 0.000 0.561 180 I N 0.640 121.363 120.570 0.255 0.000 2.208 180 I HA -0.333 3.838 4.170 0.001 0.000 0.245 180 I C 2.195 178.372 176.117 0.099 0.000 1.097 180 I CA 1.717 63.093 61.300 0.127 0.000 1.363 180 I CB -0.298 37.653 38.000 -0.081 0.000 1.051 180 I HN -0.116 nan 8.210 nan 0.000 0.413 181 H N -0.681 118.451 119.070 0.103 0.000 2.556 181 H HA 0.039 4.595 4.556 0.001 0.000 0.268 181 H C 0.481 175.687 175.328 -0.204 0.000 0.996 181 H CA 0.789 56.793 56.048 -0.073 0.000 1.157 181 H CB -0.304 29.357 29.762 -0.168 0.000 1.355 181 H HN 0.614 nan 8.280 nan 0.000 0.597 182 H N -1.729 117.498 119.070 0.262 0.000 3.182 182 H HA 0.418 4.974 4.556 0.001 0.000 0.254 182 H C 0.511 175.945 175.328 0.177 0.000 1.197 182 H CA 0.075 56.276 56.048 0.255 0.000 1.061 182 H CB 0.727 30.714 29.762 0.376 0.000 1.722 182 H HN 0.182 nan 8.280 nan 0.000 0.662 183 A N 2.251 125.146 122.820 0.125 0.000 2.492 183 A HA 0.277 4.597 4.320 0.001 0.000 0.254 183 A C -1.919 175.451 177.584 -0.356 0.000 1.091 183 A CA -0.982 50.828 52.037 -0.377 0.000 0.768 183 A CB -0.169 18.582 19.000 -0.414 0.000 1.028 183 A HN 0.082 nan 8.150 nan 0.000 0.498 184 P HA -0.031 nan 4.420 nan 0.000 0.266 184 P C -0.231 176.925 177.300 -0.241 0.000 1.186 184 P CA 0.193 63.141 63.100 -0.253 0.000 0.767 184 P CB 0.334 31.899 31.700 -0.224 0.000 0.820 185 Q N 1.412 121.130 119.800 -0.137 0.000 2.300 185 Q HA 0.357 4.698 4.340 0.001 0.000 0.262 185 Q C 0.788 176.720 176.000 -0.113 0.000 1.109 185 Q CA 0.726 56.462 55.803 -0.112 0.000 0.905 185 Q CB -0.653 28.045 28.738 -0.066 0.000 1.280 185 Q HN 0.787 nan 8.270 nan 0.000 0.426 186 G N 2.147 110.865 108.800 -0.136 0.000 2.370 186 G HA2 -0.146 3.815 3.960 0.001 0.000 0.174 186 G HA3 -0.146 3.815 3.960 0.001 0.000 0.174 186 G C -0.235 174.577 174.900 -0.146 0.000 1.002 186 G CA -0.157 44.878 45.100 -0.108 0.000 0.730 186 G HN 0.644 nan 8.290 nan 0.000 0.497 187 C N -0.228 118.905 119.300 -0.278 0.000 2.973 187 C HA 1.056 5.517 4.460 0.001 0.000 0.329 187 C C 1.089 175.856 174.990 -0.371 0.000 1.327 187 C CA 0.205 58.970 59.018 -0.421 0.000 1.632 187 C CB 0.981 28.094 27.740 -1.045 0.000 2.098 187 C HN 2.198 nan 8.230 nan 0.000 0.469 188 G N 0.000 108.667 108.800 -0.221 0.000 5.446 188 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 188 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 188 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 188 G HN 0.000 nan 8.290 nan 0.000 0.925