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 2gin_1_F DATA FIRST_RESID 16 DATA SEQUENCE VQELSVYEIN ELDRHSPKIL KNAFSLMFGL GDLVPFTNKL YTGDLKKRVG DATA SEQUENCE ITAGLCVVIE HVPEKKGERF EATYSFYFGD YGHLSVQGPY LTYEDSFLAI DATA SEQUENCE TGGAGIFEGA YGQVKLQQLV YPTKLFYTFY LKGLANDLPL ELTGTPVPPS DATA SEQUENCE KDIEPAPEAK ALEPSGVISN YTN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.095 176.094 0.001 0.000 1.182 16 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 16 V CB 0.000 31.843 31.823 0.034 0.000 1.184 17 Q N 3.180 122.966 119.800 -0.022 0.000 2.347 17 Q HA 0.479 4.819 4.340 -0.000 0.000 0.262 17 Q C -0.547 175.432 176.000 -0.035 0.000 0.980 17 Q CA -0.450 55.333 55.803 -0.033 0.000 0.867 17 Q CB 2.498 31.195 28.738 -0.069 0.000 1.242 17 Q HN 0.713 nan 8.270 nan 0.000 0.453 18 E N 2.295 122.479 120.200 -0.027 0.000 2.316 18 E HA 0.252 4.602 4.350 -0.000 0.000 0.275 18 E C -0.933 175.612 176.600 -0.091 0.000 1.029 18 E CA -0.277 56.070 56.400 -0.088 0.000 0.871 18 E CB 0.875 30.539 29.700 -0.060 0.000 1.022 18 E HN 0.209 nan 8.360 nan 0.000 0.418 19 L N 2.115 123.268 121.223 -0.118 0.000 2.406 19 L HA 0.342 4.682 4.340 -0.000 0.000 0.272 19 L C -1.124 175.720 176.870 -0.042 0.000 0.980 19 L CA -0.191 54.610 54.840 -0.066 0.000 0.831 19 L CB 2.111 44.102 42.059 -0.112 0.000 1.253 19 L HN 0.292 nan 8.230 nan 0.000 0.406 20 S N 3.545 119.223 115.700 -0.037 0.000 2.501 20 S HA 0.920 5.390 4.470 -0.000 0.000 0.301 20 S C -0.846 173.751 174.600 -0.005 0.000 1.096 20 S CA -0.430 57.676 58.200 -0.157 0.000 1.063 20 S CB 1.750 64.882 63.200 -0.113 0.000 1.042 20 S HN 0.713 nan 8.310 nan 0.000 0.494 21 V N 0.786 120.642 119.914 -0.096 0.000 3.049 21 V HA 0.662 4.782 4.120 -0.000 0.000 0.309 21 V C -2.004 174.167 176.094 0.129 0.000 1.148 21 V CA -1.020 61.374 62.300 0.157 0.000 0.990 21 V CB 1.161 33.148 31.823 0.273 0.000 1.039 21 V HN 0.789 nan 8.190 nan 0.000 0.430 22 Y N 0.869 121.405 120.300 0.394 0.000 2.328 22 Y HA 0.589 5.139 4.550 -0.000 0.000 0.337 22 Y C 0.479 176.634 175.900 0.425 0.000 1.008 22 Y CA -0.086 58.278 58.100 0.439 0.000 1.129 22 Y CB 1.683 40.370 38.460 0.379 0.000 1.185 22 Y HN 0.845 nan 8.280 nan 0.000 0.476 23 E N 4.772 125.309 120.200 0.562 0.000 2.134 23 E HA 0.547 4.897 4.350 -0.000 0.000 0.278 23 E C -1.447 175.380 176.600 0.380 0.000 0.959 23 E CA -0.380 56.293 56.400 0.455 0.000 0.783 23 E CB 0.715 30.736 29.700 0.535 0.000 1.095 23 E HN 0.627 nan 8.360 nan 0.000 0.399 24 I N 3.779 124.550 120.570 0.335 0.000 2.533 24 I HA 0.211 4.380 4.170 -0.000 0.000 0.290 24 I C -0.393 175.835 176.117 0.184 0.000 1.056 24 I CA -1.031 60.424 61.300 0.258 0.000 1.057 24 I CB 1.914 40.078 38.000 0.273 0.000 1.240 24 I HN 0.400 nan 8.210 nan 0.000 0.423 25 N N 5.018 123.788 118.700 0.117 0.000 2.469 25 N HA 0.153 4.893 4.740 -0.000 0.000 0.239 25 N C 0.174 175.717 175.510 0.055 0.000 1.053 25 N CA 0.043 53.136 53.050 0.072 0.000 0.937 25 N CB 0.762 39.267 38.487 0.030 0.000 1.163 25 N HN 0.567 nan 8.380 nan 0.000 0.509 26 E N 3.604 123.840 120.200 0.061 0.000 2.437 26 E HA 0.115 4.465 4.350 -0.000 0.000 0.189 26 E C 0.348 176.952 176.600 0.007 0.000 1.054 26 E CA -0.059 56.367 56.400 0.044 0.000 0.874 26 E CB 0.044 29.788 29.700 0.073 0.000 1.011 26 E HN 0.618 nan 8.360 nan 0.000 0.474 27 L N 0.781 122.001 121.223 -0.006 0.000 4.429 27 L HA -0.255 4.085 4.340 -0.000 0.000 0.422 27 L C 0.108 176.933 176.870 -0.075 0.000 1.149 27 L CA 0.916 55.737 54.840 -0.033 0.000 0.972 27 L CB -1.591 40.452 42.059 -0.027 0.000 2.059 27 L HN 0.295 nan 8.230 nan 0.000 0.870 28 D N -0.834 119.518 120.400 -0.081 0.000 2.538 28 D HA 0.164 4.804 4.640 -0.000 0.000 0.231 28 D C 1.068 177.244 176.300 -0.207 0.000 1.229 28 D CA -0.348 53.567 54.000 -0.142 0.000 0.828 28 D CB 0.270 41.027 40.800 -0.071 0.000 1.035 28 D HN 0.384 nan 8.370 nan 0.000 0.495 29 R N -0.237 120.153 120.500 -0.182 0.000 2.629 29 R HA 0.166 4.506 4.340 -0.000 0.000 0.408 29 R C -0.411 175.883 176.300 -0.010 0.000 1.057 29 R CA -0.522 55.522 56.100 -0.094 0.000 1.119 29 R CB -0.285 30.013 30.300 -0.003 0.000 1.403 29 R HN 0.115 nan 8.270 nan 0.000 0.576 30 H N -1.341 117.731 119.070 0.004 0.000 2.861 30 H HA -0.186 4.370 4.556 -0.000 0.000 0.289 30 H C -0.277 175.057 175.328 0.009 0.000 1.176 30 H CA 1.078 57.128 56.048 0.004 0.000 1.146 30 H CB -1.464 28.296 29.762 -0.003 0.000 1.330 30 H HN 0.098 nan 8.280 nan 0.000 0.379 31 S N 0.833 116.572 115.700 0.065 0.000 2.503 31 S HA 0.560 5.030 4.470 -0.000 0.000 0.301 31 S C -2.289 172.334 174.600 0.039 0.000 1.087 31 S CA -1.443 56.796 58.200 0.065 0.000 1.042 31 S CB 1.388 64.631 63.200 0.071 0.000 1.043 31 S HN 0.163 nan 8.310 nan 0.000 0.489 32 P HA 0.417 nan 4.420 nan 0.000 0.278 32 P C -1.461 175.879 177.300 0.067 0.000 1.258 32 P CA -0.669 62.465 63.100 0.057 0.000 0.811 32 P CB 0.439 32.147 31.700 0.013 0.000 1.063 33 K N 1.475 121.917 120.400 0.070 0.000 2.389 33 K HA 0.399 4.719 4.320 -0.000 0.000 0.261 33 K C -0.665 175.983 176.600 0.080 0.000 1.014 33 K CA -0.342 55.985 56.287 0.067 0.000 0.920 33 K CB -0.738 31.791 32.500 0.049 0.000 1.149 33 K HN 0.318 nan 8.250 nan 0.000 0.444 34 I N 5.922 126.556 120.570 0.105 0.000 2.396 34 I HA 0.142 4.312 4.170 -0.000 0.000 0.289 34 I C -0.157 176.027 176.117 0.112 0.000 1.056 34 I CA -0.378 61.014 61.300 0.154 0.000 1.365 34 I CB 0.575 38.712 38.000 0.230 0.000 1.407 34 I HN 0.395 nan 8.210 nan 0.000 0.509 35 L N 7.073 128.361 121.223 0.108 0.000 2.287 35 L HA 0.318 4.658 4.340 -0.000 0.000 0.280 35 L C 0.019 176.938 176.870 0.081 0.000 1.055 35 L CA -0.680 54.204 54.840 0.073 0.000 0.863 35 L CB 0.303 42.392 42.059 0.049 0.000 1.245 35 L HN 0.432 nan 8.230 nan 0.000 0.432 36 K N 2.746 123.185 120.400 0.065 0.000 2.310 36 K HA 0.214 4.534 4.320 -0.000 0.000 0.290 36 K C 0.356 176.952 176.600 -0.006 0.000 1.077 36 K CA 0.212 56.529 56.287 0.050 0.000 0.922 36 K CB 0.380 32.900 32.500 0.033 0.000 1.057 36 K HN 0.404 nan 8.250 nan 0.000 0.479 37 N N 2.157 120.831 118.700 -0.043 0.000 2.266 37 N HA 0.079 4.819 4.740 -0.000 0.000 0.217 37 N C -0.500 174.810 175.510 -0.333 0.000 1.211 37 N CA -0.092 52.864 53.050 -0.157 0.000 0.881 37 N CB 0.522 38.934 38.487 -0.125 0.000 1.153 37 N HN 0.504 nan 8.380 nan 0.000 0.489 38 A N 1.183 123.883 122.820 -0.200 0.000 2.477 38 A HA 0.285 4.605 4.320 -0.000 0.000 0.246 38 A C -0.439 177.018 177.584 -0.213 0.000 1.078 38 A CA 0.031 51.933 52.037 -0.224 0.000 0.770 38 A CB -0.409 18.561 19.000 -0.050 0.000 1.011 38 A HN 0.085 nan 8.150 nan 0.000 0.494 39 F N 2.385 122.347 119.950 0.019 0.000 2.659 39 F HA 0.415 4.941 4.527 -0.000 0.000 0.360 39 F C 1.121 176.919 175.800 -0.003 0.000 1.218 39 F CA 0.601 58.605 58.000 0.007 0.000 1.317 39 F CB -0.359 38.646 39.000 0.008 0.000 1.697 39 F HN 0.428 nan 8.300 nan 0.000 0.637 40 S N 0.593 116.359 115.700 0.109 0.000 2.543 40 S HA 0.431 4.901 4.470 -0.000 0.000 0.274 40 S C 0.508 175.098 174.600 -0.017 0.000 1.149 40 S CA -0.714 57.509 58.200 0.038 0.000 0.866 40 S CB 0.833 64.041 63.200 0.014 0.000 1.111 40 S HN 0.352 nan 8.310 nan 0.000 0.457 41 L N 1.915 123.111 121.223 -0.045 0.000 2.201 41 L HA 0.046 4.385 4.340 -0.000 0.000 0.212 41 L C 0.758 177.527 176.870 -0.169 0.000 1.105 41 L CA 1.009 55.794 54.840 -0.091 0.000 0.775 41 L CB -0.260 41.752 42.059 -0.078 0.000 0.913 41 L HN 0.555 nan 8.230 nan 0.000 0.440 42 M N -1.478 118.006 119.600 -0.193 0.000 2.283 42 M HA 0.226 4.705 4.480 -0.000 0.000 0.314 42 M C -0.258 175.936 176.300 -0.177 0.000 1.153 42 M CA -0.337 54.779 55.300 -0.306 0.000 1.084 42 M CB 0.367 32.626 32.600 -0.568 0.000 1.468 42 M HN -0.283 nan 8.290 nan 0.000 0.474 43 F N 0.519 120.408 119.950 -0.103 0.000 2.595 43 F HA 0.444 4.971 4.527 0.000 0.000 0.359 43 F C 1.060 176.834 175.800 -0.044 0.000 1.147 43 F CA 0.539 58.514 58.000 -0.041 0.000 1.341 43 F CB -0.130 38.854 39.000 -0.027 0.000 1.104 43 F HN 0.514 nan 8.300 nan 0.000 0.603 44 G N 1.749 110.663 108.800 0.190 0.000 2.660 44 G HA2 0.461 4.421 3.960 -0.000 0.000 0.290 44 G HA3 0.461 4.421 3.960 -0.000 0.000 0.290 44 G C -1.863 173.063 174.900 0.045 0.000 1.432 44 G CA -1.173 43.978 45.100 0.085 0.000 0.807 44 G HN 0.602 nan 8.290 nan 0.000 0.485 45 L N 0.860 122.094 121.223 0.018 0.000 2.559 45 L HA 0.378 4.717 4.340 -0.000 0.000 0.282 45 L C 1.589 178.451 176.870 -0.013 0.000 1.232 45 L CA 2.922 57.764 54.840 0.004 0.000 0.885 45 L CB 0.634 42.697 42.059 0.007 0.000 1.131 45 L HN 1.926 nan 8.230 nan 0.000 0.498 46 G N 2.196 110.991 108.800 -0.009 0.000 2.313 46 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 46 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 46 G C 0.019 174.921 174.900 0.004 0.000 1.023 46 G CA 0.028 45.111 45.100 -0.028 0.000 0.626 46 G HN 0.643 nan 8.290 nan 0.000 0.503 47 D N 1.276 121.703 120.400 0.045 0.000 2.389 47 D HA 0.568 5.208 4.640 -0.000 0.000 0.247 47 D C 0.535 176.893 176.300 0.096 0.000 1.128 47 D CA 0.470 54.537 54.000 0.112 0.000 0.884 47 D CB 1.319 42.279 40.800 0.267 0.000 1.194 47 D HN 0.382 nan 8.370 nan 0.000 0.441 48 L N 1.240 122.521 121.223 0.097 0.000 2.408 48 L HA 0.470 4.810 4.340 -0.000 0.000 0.268 48 L C -0.693 176.219 176.870 0.070 0.000 0.986 48 L CA -1.019 53.864 54.840 0.071 0.000 0.820 48 L CB 2.363 44.451 42.059 0.048 0.000 1.303 48 L HN 0.018 nan 8.230 nan 0.000 0.411 49 V N 2.852 122.783 119.914 0.028 0.000 2.380 49 V HA 0.266 4.386 4.120 -0.000 0.000 0.272 49 V C -2.311 173.806 176.094 0.038 0.000 1.011 49 V CA -1.527 60.776 62.300 0.005 0.000 0.826 49 V CB 1.220 32.970 31.823 -0.121 0.000 1.040 49 V HN 0.546 nan 8.190 nan 0.000 0.441 50 P HA 0.299 nan 4.420 nan 0.000 0.268 50 P C -0.722 176.633 177.300 0.091 0.000 1.204 50 P CA 0.329 63.443 63.100 0.023 0.000 0.768 50 P CB 0.322 32.009 31.700 -0.023 0.000 0.842 51 F N -1.224 118.634 119.950 -0.154 0.000 2.685 51 F HA 0.846 5.373 4.527 -0.000 0.000 0.315 51 F C -0.983 174.743 175.800 -0.123 0.000 1.126 51 F CA -0.998 56.911 58.000 -0.152 0.000 0.950 51 F CB 1.750 40.608 39.000 -0.237 0.000 1.360 51 F HN 0.279 nan 8.300 nan 0.000 0.469 52 T N 1.675 116.221 114.554 -0.014 0.000 3.578 52 T HA 0.411 4.761 4.350 -0.000 0.000 0.343 52 T C -1.989 172.747 174.700 0.059 0.000 1.126 52 T CA -0.603 61.455 62.100 -0.070 0.000 1.092 52 T CB 0.578 69.375 68.868 -0.118 0.000 1.160 52 T HN 0.825 nan 8.240 nan 0.000 0.469 53 N N 2.882 121.637 118.700 0.091 0.000 2.453 53 N HA 0.539 5.279 4.740 -0.000 0.000 0.290 53 N C -0.776 174.766 175.510 0.053 0.000 1.250 53 N CA -0.802 52.306 53.050 0.098 0.000 0.815 53 N CB 1.697 40.277 38.487 0.155 0.000 1.381 53 N HN 0.564 nan 8.380 nan 0.000 0.510 54 K N 0.429 120.867 120.400 0.063 0.000 2.185 54 K HA 0.391 4.711 4.320 -0.000 0.000 0.271 54 K C -0.754 175.831 176.600 -0.024 0.000 1.013 54 K CA -0.453 55.823 56.287 -0.019 0.000 0.943 54 K CB 0.803 33.289 32.500 -0.023 0.000 0.998 54 K HN 0.215 nan 8.250 nan 0.000 0.468 55 L N 3.427 124.540 121.223 -0.185 0.000 2.356 55 L HA 0.408 4.747 4.340 -0.000 0.000 0.277 55 L C -1.625 175.077 176.870 -0.281 0.000 0.996 55 L CA -0.357 54.418 54.840 -0.109 0.000 0.822 55 L CB 0.822 42.804 42.059 -0.127 0.000 1.256 55 L HN 0.494 nan 8.230 nan 0.000 0.413 56 Y N 0.815 121.207 120.300 0.154 0.000 2.598 56 Y HA 0.614 5.164 4.550 -0.000 0.000 0.340 56 Y C 0.712 176.755 175.900 0.237 0.000 1.038 56 Y CA -0.738 57.463 58.100 0.168 0.000 1.100 56 Y CB 1.693 40.253 38.460 0.167 0.000 1.281 56 Y HN 0.662 nan 8.280 nan 0.000 0.488 57 T N -2.025 112.763 114.554 0.391 0.000 2.856 57 T HA 0.177 4.527 4.350 -0.000 0.000 0.306 57 T C 1.397 176.354 174.700 0.428 0.000 1.062 57 T CA -0.073 62.234 62.100 0.345 0.000 1.083 57 T CB 0.931 69.957 68.868 0.263 0.000 0.984 57 T HN 0.907 nan 8.240 nan 0.000 0.542 58 G N 1.084 110.115 108.800 0.386 0.000 2.462 58 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 58 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 58 G C 1.030 176.223 174.900 0.488 0.000 1.121 58 G CA 0.837 46.231 45.100 0.490 0.000 0.758 58 G HN 0.942 nan 8.290 nan 0.000 0.559 59 D N -0.199 120.383 120.400 0.303 0.000 2.340 59 D HA 0.097 4.737 4.640 -0.000 0.000 0.220 59 D C 1.570 177.954 176.300 0.141 0.000 1.039 59 D CA -0.359 53.760 54.000 0.199 0.000 0.866 59 D CB -0.263 40.619 40.800 0.137 0.000 0.913 59 D HN 0.326 nan 8.370 nan 0.000 0.523 60 L N -1.652 119.683 121.223 0.186 0.000 5.051 60 L HA -0.340 4.000 4.340 -0.000 0.000 0.432 60 L C 1.572 178.479 176.870 0.062 0.000 1.055 60 L CA 1.157 56.038 54.840 0.068 0.000 1.095 60 L CB -1.356 40.619 42.059 -0.141 0.000 1.957 60 L HN 0.076 nan 8.230 nan 0.000 0.727 61 K N 0.021 120.484 120.400 0.105 0.000 2.228 61 K HA 0.054 4.374 4.320 -0.000 0.000 0.202 61 K C 0.454 177.124 176.600 0.117 0.000 1.051 61 K CA 0.985 57.323 56.287 0.085 0.000 0.960 61 K CB 0.176 32.723 32.500 0.079 0.000 0.743 61 K HN 0.257 nan 8.250 nan 0.000 0.458 62 K N 0.455 120.962 120.400 0.179 0.000 2.422 62 K HA 0.265 4.585 4.320 -0.000 0.000 0.251 62 K C -1.071 175.674 176.600 0.243 0.000 0.933 62 K CA -1.057 55.338 56.287 0.180 0.000 0.798 62 K CB 2.132 34.721 32.500 0.148 0.000 1.238 62 K HN -0.217 nan 8.250 nan 0.000 0.428 63 R N 1.855 122.428 120.500 0.121 0.000 2.421 63 R HA 0.004 4.344 4.340 -0.000 0.000 0.305 63 R C 0.599 176.856 176.300 -0.072 0.000 1.039 63 R CA 0.196 56.186 56.100 -0.183 0.000 1.003 63 R CB 0.155 30.218 30.300 -0.395 0.000 0.959 63 R HN 0.606 nan 8.270 nan 0.000 0.427 64 V N 1.808 121.690 119.914 -0.054 0.000 2.922 64 V HA 0.568 4.688 4.120 -0.000 0.000 0.242 64 V C 0.898 177.035 176.094 0.073 0.000 1.094 64 V CA 1.259 63.612 62.300 0.089 0.000 1.106 64 V CB -0.195 31.711 31.823 0.138 0.000 0.799 64 V HN 0.808 nan 8.190 nan 0.000 0.474 65 G N 1.249 110.020 108.800 -0.048 0.000 2.601 65 G HA2 0.350 4.309 3.960 -0.000 0.000 0.080 65 G HA3 0.350 4.309 3.960 -0.000 0.000 0.080 65 G C -1.096 173.769 174.900 -0.058 0.000 1.046 65 G CA -0.121 44.985 45.100 0.010 0.000 1.143 65 G HN 1.214 nan 8.290 nan 0.000 0.507 66 I N -1.337 119.213 120.570 -0.033 0.000 3.004 66 I HA 0.769 4.939 4.170 -0.000 0.000 0.305 66 I C -0.227 175.881 176.117 -0.014 0.000 1.312 66 I CA -0.649 60.636 61.300 -0.025 0.000 0.992 66 I CB 2.091 40.077 38.000 -0.024 0.000 1.282 66 I HN 0.775 nan 8.210 nan 0.000 0.449 67 T N 0.896 115.411 114.554 -0.064 0.000 2.928 67 T HA 0.885 5.235 4.350 -0.000 0.000 0.284 67 T C -0.254 174.359 174.700 -0.145 0.000 1.008 67 T CA -0.404 61.606 62.100 -0.151 0.000 1.057 67 T CB 1.661 70.442 68.868 -0.144 0.000 1.018 67 T HN 1.364 nan 8.240 nan 0.000 0.493 68 A N 0.731 123.424 122.820 -0.212 0.000 2.480 68 A HA 0.885 5.205 4.320 -0.000 0.000 0.289 68 A C 0.063 177.387 177.584 -0.434 0.000 1.044 68 A CA -0.126 51.703 52.037 -0.346 0.000 0.761 68 A CB 1.090 20.013 19.000 -0.129 0.000 1.289 68 A HN 1.747 nan 8.150 nan 0.000 0.401 69 G N -0.220 108.078 108.800 -0.836 0.000 2.441 69 G HA2 0.597 4.557 3.960 -0.000 0.000 0.225 69 G HA3 0.597 4.557 3.960 -0.000 0.000 0.225 69 G C -2.276 172.334 174.900 -0.484 0.000 1.200 69 G CA 0.095 44.909 45.100 -0.477 0.000 0.947 69 G HN 1.792 nan 8.290 nan 0.000 0.484 70 L N 0.165 121.328 121.223 -0.100 0.000 2.439 70 L HA 0.762 5.101 4.340 -0.000 0.000 0.270 70 L C -0.765 176.173 176.870 0.114 0.000 0.972 70 L CA -0.583 54.285 54.840 0.048 0.000 0.836 70 L CB 1.519 43.591 42.059 0.022 0.000 1.255 70 L HN 0.700 nan 8.230 nan 0.000 0.404 71 C N 4.244 123.546 119.300 0.003 0.000 2.307 71 C HA 0.668 5.128 4.460 -0.000 0.000 0.340 71 C C 0.124 175.123 174.990 0.015 0.000 1.275 71 C CA -0.806 58.106 59.018 -0.177 0.000 1.811 71 C CB 0.924 28.164 27.740 -0.833 0.000 2.372 71 C HN 0.550 nan 8.230 nan 0.000 0.531 72 V N 5.432 125.418 119.914 0.121 0.000 2.350 72 V HA 0.198 4.318 4.120 -0.000 0.000 0.276 72 V C 0.247 176.453 176.094 0.185 0.000 1.028 72 V CA -0.309 62.069 62.300 0.131 0.000 0.860 72 V CB 1.321 33.200 31.823 0.093 0.000 0.990 72 V HN 0.718 nan 8.190 nan 0.000 0.453 73 V N 6.835 126.818 119.914 0.114 0.000 2.540 73 V HA 0.039 4.159 4.120 -0.000 0.000 0.297 73 V C 1.124 177.174 176.094 -0.073 0.000 1.024 73 V CA 0.441 62.668 62.300 -0.123 0.000 1.105 73 V CB 0.776 32.482 31.823 -0.196 0.000 0.938 73 V HN 0.668 nan 8.190 nan 0.000 0.482 74 I N 3.008 123.509 120.570 -0.116 0.000 2.729 74 I HA 0.220 4.390 4.170 -0.000 0.000 0.256 74 I C 0.912 177.005 176.117 -0.040 0.000 1.115 74 I CA 0.935 62.209 61.300 -0.043 0.000 1.446 74 I CB -0.237 37.758 38.000 -0.008 0.000 1.176 74 I HN 0.896 nan 8.210 nan 0.000 0.446 75 E N -0.104 120.053 120.200 -0.071 0.000 2.388 75 E HA 0.151 4.500 4.350 -0.000 0.000 0.282 75 E C -1.104 175.493 176.600 -0.005 0.000 1.026 75 E CA -0.687 55.703 56.400 -0.016 0.000 0.820 75 E CB 1.258 30.956 29.700 -0.003 0.000 1.226 75 E HN 0.062 nan 8.360 nan 0.000 0.432 76 H N 0.980 120.031 119.070 -0.031 0.000 2.732 76 H HA 0.315 4.871 4.556 -0.000 0.000 0.351 76 H C -0.707 174.601 175.328 -0.033 0.000 1.090 76 H CA 0.211 56.251 56.048 -0.014 0.000 1.431 76 H CB 1.047 30.821 29.762 0.019 0.000 1.447 76 H HN 0.292 nan 8.280 nan 0.000 0.582 77 V N 9.419 128.959 119.914 -0.622 0.000 2.235 77 V HA 0.152 4.272 4.120 -0.000 0.000 0.266 77 V C -1.630 174.084 176.094 -0.633 0.000 1.055 77 V CA -1.078 60.922 62.300 -0.501 0.000 0.844 77 V CB 1.026 32.600 31.823 -0.416 0.000 1.097 77 V HN 0.841 nan 8.190 nan 0.000 0.453 78 P HA -0.155 nan 4.420 nan 0.000 0.218 78 P C 1.332 178.515 177.300 -0.195 0.000 1.149 78 P CA 1.197 64.135 63.100 -0.269 0.000 0.817 78 P CB 0.398 32.074 31.700 -0.040 0.000 0.785 79 E N 0.759 120.836 120.200 -0.204 0.000 2.265 79 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 79 E C 1.175 177.642 176.600 -0.223 0.000 0.996 79 E CA 1.092 57.388 56.400 -0.172 0.000 0.832 79 E CB -0.655 28.958 29.700 -0.144 0.000 0.756 79 E HN 0.292 nan 8.360 nan 0.000 0.491 80 K N 0.802 120.984 120.400 -0.364 0.000 2.374 80 K HA 0.136 4.456 4.320 -0.000 0.000 0.202 80 K C -0.184 176.236 176.600 -0.300 0.000 1.040 80 K CA -0.175 55.842 56.287 -0.450 0.000 1.085 80 K CB 0.653 32.507 32.500 -1.077 0.000 0.873 80 K HN 0.099 nan 8.250 nan 0.000 0.539 81 K N 0.971 121.244 120.400 -0.211 0.000 3.490 81 K HA -0.206 4.114 4.320 -0.000 0.000 0.273 81 K C 0.387 176.982 176.600 -0.009 0.000 0.916 81 K CA 0.648 56.895 56.287 -0.067 0.000 0.718 81 K CB -1.689 30.816 32.500 0.009 0.000 1.477 81 K HN 0.452 nan 8.250 nan 0.000 0.452 82 G N 0.045 108.785 108.800 -0.100 0.000 2.619 82 G HA2 0.539 4.498 3.960 -0.000 0.000 0.305 82 G HA3 0.539 4.498 3.960 -0.000 0.000 0.305 82 G C -1.642 173.288 174.900 0.050 0.000 1.330 82 G CA -0.835 44.324 45.100 0.097 0.000 0.789 82 G HN 0.055 nan 8.290 nan 0.000 0.487 83 E N -0.165 120.115 120.200 0.133 0.000 2.312 83 E HA 0.446 4.796 4.350 -0.000 0.000 0.267 83 E C -0.788 175.770 176.600 -0.069 0.000 0.894 83 E CA -0.976 55.387 56.400 -0.063 0.000 0.773 83 E CB 2.844 32.315 29.700 -0.382 0.000 1.241 83 E HN 0.622 nan 8.360 nan 0.000 0.432 84 R N 2.100 122.518 120.500 -0.136 0.000 2.255 84 R HA 0.458 4.798 4.340 -0.000 0.000 0.326 84 R C -1.170 174.975 176.300 -0.257 0.000 0.986 84 R CA -0.268 55.780 56.100 -0.086 0.000 0.847 84 R CB 0.326 30.639 30.300 0.021 0.000 1.111 84 R HN 0.296 nan 8.270 nan 0.000 0.452 85 F N 1.647 121.605 119.950 0.013 0.000 2.507 85 F HA 0.303 4.830 4.527 -0.000 0.000 0.327 85 F C 0.133 175.954 175.800 0.036 0.000 1.068 85 F CA -0.879 57.101 58.000 -0.034 0.000 0.965 85 F CB 1.831 40.739 39.000 -0.154 0.000 1.192 85 F HN 0.482 nan 8.300 nan 0.000 0.476 86 E N 1.589 121.932 120.200 0.239 0.000 2.113 86 E HA 0.656 5.006 4.350 -0.000 0.000 0.273 86 E C -1.361 175.353 176.600 0.189 0.000 0.924 86 E CA -0.481 56.034 56.400 0.191 0.000 0.764 86 E CB 1.184 30.965 29.700 0.135 0.000 1.104 86 E HN 0.665 nan 8.360 nan 0.000 0.406 87 A N 3.635 126.600 122.820 0.241 0.000 2.330 87 A HA 0.704 5.024 4.320 -0.000 0.000 0.327 87 A C -0.695 177.121 177.584 0.386 0.000 1.155 87 A CA -0.659 51.549 52.037 0.286 0.000 0.803 87 A CB 1.405 20.606 19.000 0.334 0.000 1.208 87 A HN 0.576 nan 8.150 nan 0.000 0.477 88 T N 3.013 117.797 114.554 0.384 0.000 2.930 88 T HA 0.617 4.967 4.350 -0.000 0.000 0.313 88 T C -1.178 173.761 174.700 0.399 0.000 1.019 88 T CA -0.104 62.186 62.100 0.317 0.000 1.004 88 T CB 0.105 69.079 68.868 0.176 0.000 0.987 88 T HN 0.835 nan 8.240 nan 0.000 0.456 89 Y N -0.394 119.965 120.300 0.098 0.000 2.713 89 Y HA 0.820 5.370 4.550 -0.000 0.000 0.335 89 Y C -1.059 174.865 175.900 0.039 0.000 1.222 89 Y CA -1.418 56.684 58.100 0.004 0.000 1.061 89 Y CB 0.618 39.045 38.460 -0.056 0.000 1.314 89 Y HN 0.362 nan 8.280 nan 0.000 0.453 90 S N 0.530 116.237 115.700 0.012 0.000 2.599 90 S HA 0.773 5.243 4.470 -0.000 0.000 0.294 90 S C -1.726 172.705 174.600 -0.282 0.000 1.094 90 S CA -0.719 57.425 58.200 -0.092 0.000 0.931 90 S CB 1.186 64.266 63.200 -0.200 0.000 1.093 90 S HN 0.487 nan 8.310 nan 0.000 0.488 91 F N 1.619 121.337 119.950 -0.386 0.000 2.449 91 F HA 0.488 5.015 4.527 -0.000 0.000 0.342 91 F C -0.850 174.628 175.800 -0.538 0.000 1.127 91 F CA -0.704 57.076 58.000 -0.366 0.000 0.975 91 F CB 1.051 39.872 39.000 -0.298 0.000 1.146 91 F HN 0.464 nan 8.300 nan 0.000 0.444 92 Y N 2.862 123.098 120.300 -0.105 0.000 2.331 92 Y HA 0.401 4.951 4.550 -0.000 0.000 0.338 92 Y C -0.447 175.353 175.900 -0.167 0.000 0.992 92 Y CA -0.856 57.241 58.100 -0.005 0.000 1.121 92 Y CB 0.993 39.442 38.460 -0.019 0.000 1.184 92 Y HN 0.484 nan 8.280 nan 0.000 0.469 93 F N 2.087 122.203 119.950 0.277 0.000 2.893 93 F HA 0.394 4.921 4.527 -0.000 0.000 0.340 93 F C 1.241 177.240 175.800 0.332 0.000 1.300 93 F CA -0.268 57.924 58.000 0.320 0.000 1.227 93 F CB 0.208 39.450 39.000 0.403 0.000 1.044 93 F HN 0.850 nan 8.300 nan 0.000 0.512 94 G N 0.847 109.850 108.800 0.337 0.000 2.672 94 G HA2 -0.427 3.532 3.960 -0.000 0.000 0.324 94 G HA3 -0.427 3.532 3.960 -0.000 0.000 0.324 94 G C 1.050 176.044 174.900 0.157 0.000 1.286 94 G CA 0.949 46.163 45.100 0.190 0.000 1.004 94 G HN 0.323 nan 8.290 nan 0.000 0.548 95 D N -0.350 120.055 120.400 0.008 0.000 2.264 95 D HA 0.006 4.646 4.640 -0.000 0.000 0.208 95 D C 2.167 178.463 176.300 -0.007 0.000 0.966 95 D CA 1.282 55.247 54.000 -0.059 0.000 0.864 95 D CB -0.204 40.484 40.800 -0.186 0.000 0.933 95 D HN 0.473 nan 8.370 nan 0.000 0.499 96 Y N 0.509 120.900 120.300 0.152 0.000 2.352 96 Y HA 0.106 4.655 4.550 -0.000 0.000 0.292 96 Y C 1.974 177.957 175.900 0.139 0.000 1.136 96 Y CA 0.947 59.101 58.100 0.090 0.000 1.227 96 Y CB -0.217 38.302 38.460 0.099 0.000 0.991 96 Y HN 0.036 nan 8.280 nan 0.000 0.545 97 G N -1.112 107.963 108.800 0.457 0.000 2.297 97 G HA2 0.029 3.989 3.960 -0.000 0.000 0.209 97 G HA3 0.029 3.989 3.960 -0.000 0.000 0.209 97 G C -1.191 174.050 174.900 0.568 0.000 1.267 97 G CA -0.459 44.915 45.100 0.456 0.000 1.127 97 G HN 0.550 nan 8.290 nan 0.000 0.498 98 H N -0.949 118.295 119.070 0.290 0.000 3.016 98 H HA 0.775 5.331 4.556 -0.000 0.000 0.362 98 H C -1.768 173.401 175.328 -0.266 0.000 1.233 98 H CA -0.917 55.092 56.048 -0.065 0.000 1.124 98 H CB 1.491 31.008 29.762 -0.409 0.000 1.850 98 H HN 0.698 nan 8.280 nan 0.000 0.549 99 L N 1.476 122.423 121.223 -0.461 0.000 2.346 99 L HA 0.465 4.805 4.340 -0.000 0.000 0.274 99 L C -0.230 176.579 176.870 -0.103 0.000 1.007 99 L CA -0.709 53.824 54.840 -0.511 0.000 0.818 99 L CB 2.213 43.766 42.059 -0.842 0.000 1.284 99 L HN 0.594 nan 8.230 nan 0.000 0.424 100 S N 1.384 117.047 115.700 -0.062 0.000 2.503 100 S HA 0.779 5.249 4.470 -0.000 0.000 0.301 100 S C -0.752 173.874 174.600 0.043 0.000 1.087 100 S CA -0.649 57.591 58.200 0.068 0.000 1.042 100 S CB 2.222 65.501 63.200 0.131 0.000 1.043 100 S HN 0.430 nan 8.310 nan 0.000 0.489 101 V N 0.914 120.846 119.914 0.030 0.000 3.040 101 V HA 0.800 4.919 4.120 -0.000 0.000 0.312 101 V C -1.302 174.830 176.094 0.064 0.000 1.115 101 V CA -0.702 61.611 62.300 0.020 0.000 0.998 101 V CB 1.963 33.761 31.823 -0.042 0.000 1.042 101 V HN 0.868 nan 8.190 nan 0.000 0.433 102 Q N 0.799 120.663 119.800 0.106 0.000 2.296 102 Q HA 0.666 5.006 4.340 -0.000 0.000 0.254 102 Q C -0.505 175.590 176.000 0.158 0.000 0.936 102 Q CA 0.298 56.189 55.803 0.147 0.000 0.834 102 Q CB 1.757 30.565 28.738 0.117 0.000 1.340 102 Q HN 1.740 nan 8.270 nan 0.000 0.428 103 G N 2.927 111.848 108.800 0.201 0.000 2.344 103 G HA2 0.228 4.188 3.960 -0.000 0.000 0.282 103 G HA3 0.228 4.188 3.960 -0.000 0.000 0.282 103 G C -3.231 171.801 174.900 0.219 0.000 1.281 103 G CA -0.695 44.514 45.100 0.183 0.000 0.877 103 G HN 0.408 nan 8.290 nan 0.000 0.494 104 P HA 0.326 nan 4.420 nan 0.000 0.280 104 P C -1.699 175.734 177.300 0.222 0.000 1.244 104 P CA 0.078 63.284 63.100 0.177 0.000 0.784 104 P CB 1.051 32.816 31.700 0.107 0.000 0.913 105 Y N 4.179 124.538 120.300 0.099 0.000 2.363 105 Y HA 0.433 4.983 4.550 -0.000 0.000 0.325 105 Y C -0.934 174.982 175.900 0.027 0.000 0.984 105 Y CA -0.862 57.276 58.100 0.064 0.000 1.248 105 Y CB 0.911 39.412 38.460 0.069 0.000 1.116 105 Y HN 0.169 nan 8.280 nan 0.000 0.470 106 L N 5.937 127.083 121.223 -0.128 0.000 2.287 106 L HA 0.304 4.644 4.340 -0.000 0.000 0.287 106 L C 1.281 177.850 176.870 -0.503 0.000 1.022 106 L CA -0.485 54.129 54.840 -0.376 0.000 0.814 106 L CB 1.909 43.523 42.059 -0.741 0.000 1.217 106 L HN 0.762 nan 8.230 nan 0.000 0.420 107 T N -1.415 112.915 114.554 -0.374 0.000 2.962 107 T HA -0.191 4.159 4.350 -0.000 0.000 0.270 107 T C 1.243 175.695 174.700 -0.414 0.000 1.088 107 T CA 1.298 63.039 62.100 -0.598 0.000 1.127 107 T CB -0.323 68.037 68.868 -0.847 0.000 0.883 107 T HN 0.675 nan 8.240 nan 0.000 0.493 108 Y N 1.355 121.532 120.300 -0.205 0.000 2.467 108 Y HA 0.540 5.090 4.550 -0.000 0.000 0.250 108 Y C 0.356 176.200 175.900 -0.093 0.000 1.155 108 Y CA -0.995 57.031 58.100 -0.123 0.000 1.249 108 Y CB 0.047 38.449 38.460 -0.097 0.000 1.146 108 Y HN 0.558 nan 8.280 nan 0.000 0.524 109 E N -0.936 119.009 120.200 -0.425 0.000 2.429 109 E HA 0.222 4.572 4.350 -0.000 0.000 0.280 109 E C -1.683 174.745 176.600 -0.286 0.000 1.068 109 E CA -1.033 55.228 56.400 -0.231 0.000 0.837 109 E CB 0.731 30.370 29.700 -0.102 0.000 1.357 109 E HN -0.088 nan 8.360 nan 0.000 0.455 110 D N 1.004 121.287 120.400 -0.195 0.000 2.382 110 D HA 0.319 4.959 4.640 -0.000 0.000 0.240 110 D C -0.275 175.894 176.300 -0.217 0.000 1.146 110 D CA 0.417 54.278 54.000 -0.231 0.000 0.897 110 D CB 1.179 41.865 40.800 -0.191 0.000 1.197 110 D HN 0.523 nan 8.370 nan 0.000 0.432 111 S N -0.276 115.263 115.700 -0.268 0.000 2.618 111 S HA 0.696 5.166 4.470 -0.000 0.000 0.277 111 S C -1.081 173.377 174.600 -0.237 0.000 1.138 111 S CA -0.980 57.129 58.200 -0.152 0.000 0.844 111 S CB 0.958 64.093 63.200 -0.108 0.000 1.127 111 S HN 0.234 nan 8.310 nan 0.000 0.474 112 F N 0.679 120.609 119.950 -0.033 0.000 2.436 112 F HA 0.675 5.201 4.527 -0.000 0.000 0.340 112 F C -0.418 175.392 175.800 0.016 0.000 1.113 112 F CA -0.708 57.285 58.000 -0.013 0.000 1.022 112 F CB 1.479 40.473 39.000 -0.009 0.000 1.128 112 F HN 0.405 nan 8.300 nan 0.000 0.466 113 L N 2.698 124.030 121.223 0.181 0.000 2.330 113 L HA 0.743 5.083 4.340 -0.000 0.000 0.271 113 L C -0.049 176.901 176.870 0.133 0.000 1.013 113 L CA -0.871 54.059 54.840 0.150 0.000 0.816 113 L CB 1.597 43.742 42.059 0.144 0.000 1.287 113 L HN 0.662 nan 8.230 nan 0.000 0.435 114 A N 2.492 125.384 122.820 0.119 0.000 2.409 114 A HA 0.554 4.874 4.320 -0.000 0.000 0.262 114 A C -0.156 177.483 177.584 0.093 0.000 1.113 114 A CA -0.195 51.905 52.037 0.105 0.000 0.790 114 A CB -0.342 18.715 19.000 0.096 0.000 1.046 114 A HN 0.622 nan 8.150 nan 0.000 0.496 115 I N 3.201 123.830 120.570 0.099 0.000 2.322 115 I HA 0.096 4.265 4.170 -0.000 0.000 0.292 115 I C 1.559 177.727 176.117 0.085 0.000 1.060 115 I CA 0.089 61.441 61.300 0.087 0.000 1.309 115 I CB 1.202 39.256 38.000 0.090 0.000 1.415 115 I HN 0.878 nan 8.210 nan 0.000 0.492 116 T N 1.478 116.071 114.554 0.065 0.000 3.067 116 T HA 0.400 4.750 4.350 -0.000 0.000 0.257 116 T C 0.775 175.507 174.700 0.054 0.000 1.105 116 T CA 0.232 62.371 62.100 0.065 0.000 1.104 116 T CB 0.282 69.190 68.868 0.066 0.000 0.925 116 T HN 0.816 nan 8.240 nan 0.000 0.498 117 G N -1.306 107.509 108.800 0.026 0.000 2.337 117 G HA2 0.499 4.459 3.960 -0.000 0.000 0.298 117 G HA3 0.499 4.459 3.960 -0.000 0.000 0.298 117 G C -0.789 174.044 174.900 -0.112 0.000 1.335 117 G CA -0.378 44.719 45.100 -0.004 0.000 0.875 117 G HN 0.737 nan 8.290 nan 0.000 0.579 118 G N -1.632 107.077 108.800 -0.151 0.000 2.645 118 G HA2 1.064 5.024 3.960 -0.000 0.000 0.292 118 G HA3 1.064 5.024 3.960 -0.000 0.000 0.292 118 G C -0.809 173.944 174.900 -0.245 0.000 1.415 118 G CA 0.444 45.342 45.100 -0.336 0.000 0.785 118 G HN 2.120 nan 8.290 nan 0.000 0.483 119 A N -1.671 120.992 122.820 -0.262 0.000 2.566 119 A HA 1.068 5.387 4.320 -0.000 0.000 0.292 119 A C 0.686 178.322 177.584 0.088 0.000 1.112 119 A CA 0.512 52.543 52.037 -0.009 0.000 0.707 119 A CB 1.185 20.273 19.000 0.147 0.000 1.302 119 A HN 2.762 nan 8.150 nan 0.000 0.409 120 G N 0.026 108.870 108.800 0.074 0.000 2.509 120 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.259 120 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.259 120 G C 1.162 176.023 174.900 -0.066 0.000 1.169 120 G CA 1.027 46.156 45.100 0.047 0.000 0.953 120 G HN 2.245 nan 8.290 nan 0.000 0.563 121 I N -1.916 118.538 120.570 -0.194 0.000 2.423 121 I HA 0.077 4.247 4.170 -0.000 0.000 0.254 121 I C 2.185 177.953 176.117 -0.582 0.000 1.151 121 I CA 2.325 63.363 61.300 -0.437 0.000 1.421 121 I CB -0.371 37.259 38.000 -0.617 0.000 1.079 121 I HN 0.252 nan 8.210 nan 0.000 0.431 122 F N 1.680 121.526 119.950 -0.175 0.000 2.692 122 F HA 0.280 4.807 4.527 -0.000 0.000 0.303 122 F C 1.250 176.946 175.800 -0.173 0.000 1.114 122 F CA -0.398 57.465 58.000 -0.228 0.000 1.361 122 F CB -0.709 38.091 39.000 -0.334 0.000 1.063 122 F HN 0.075 nan 8.300 nan 0.000 0.550 123 E N 1.243 121.440 120.200 -0.006 0.000 2.529 123 E HA 0.044 4.394 4.350 -0.000 0.000 0.259 123 E C 1.365 177.971 176.600 0.010 0.000 0.966 123 E CA 1.113 57.511 56.400 -0.004 0.000 0.937 123 E CB 0.481 30.176 29.700 -0.008 0.000 0.923 123 E HN 0.598 nan 8.360 nan 0.000 0.468 124 G N 2.928 111.746 108.800 0.029 0.000 2.162 124 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 124 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 124 G C 0.424 175.406 174.900 0.137 0.000 0.976 124 G CA 0.417 45.559 45.100 0.070 0.000 0.655 124 G HN 0.896 nan 8.290 nan 0.000 0.533 125 A N -0.140 122.729 122.820 0.082 0.000 2.540 125 A HA 0.609 4.929 4.320 -0.000 0.000 0.239 125 A C 0.110 177.797 177.584 0.172 0.000 1.061 125 A CA 1.042 53.117 52.037 0.063 0.000 0.758 125 A CB -0.049 18.944 19.000 -0.012 0.000 0.991 125 A HN 1.903 nan 8.150 nan 0.000 0.502 126 Y N -0.499 119.802 120.300 0.001 0.000 2.728 126 Y HA 0.815 5.365 4.550 -0.000 0.000 0.330 126 Y C 0.414 176.337 175.900 0.038 0.000 1.234 126 Y CA -0.619 57.490 58.100 0.015 0.000 1.070 126 Y CB 0.564 39.031 38.460 0.011 0.000 1.300 126 Y HN 1.851 nan 8.280 nan 0.000 0.467 127 G N 0.739 109.627 108.800 0.146 0.000 2.297 127 G HA2 0.307 4.267 3.960 -0.000 0.000 0.209 127 G HA3 0.307 4.267 3.960 -0.000 0.000 0.209 127 G C -1.887 173.084 174.900 0.118 0.000 1.267 127 G CA -0.384 44.759 45.100 0.071 0.000 1.127 127 G HN 1.275 nan 8.290 nan 0.000 0.498 128 Q N -1.626 118.261 119.800 0.144 0.000 2.456 128 Q HA 0.779 5.119 4.340 -0.000 0.000 0.283 128 Q C -1.652 174.492 176.000 0.240 0.000 1.084 128 Q CA -1.090 54.827 55.803 0.190 0.000 0.801 128 Q CB 2.797 31.648 28.738 0.187 0.000 1.434 128 Q HN 1.701 nan 8.270 nan 0.000 0.419 129 V N 0.991 120.984 119.914 0.132 0.000 2.588 129 V HA 0.488 4.608 4.120 -0.000 0.000 0.304 129 V C -1.237 174.757 176.094 -0.167 0.000 1.042 129 V CA -0.719 61.465 62.300 -0.192 0.000 0.877 129 V CB 1.933 33.263 31.823 -0.822 0.000 0.996 129 V HN 0.846 nan 8.190 nan 0.000 0.425 130 K N 5.448 125.647 120.400 -0.334 0.000 2.276 130 K HA 0.475 4.795 4.320 -0.000 0.000 0.285 130 K C -1.083 175.185 176.600 -0.554 0.000 1.062 130 K CA -0.619 55.228 56.287 -0.733 0.000 0.918 130 K CB 1.154 33.266 32.500 -0.646 0.000 1.055 130 K HN 0.617 nan 8.250 nan 0.000 0.477 131 L N 4.761 125.659 121.223 -0.541 0.000 2.280 131 L HA 0.274 4.613 4.340 -0.000 0.000 0.287 131 L C -1.059 175.501 176.870 -0.517 0.000 1.023 131 L CA 0.130 54.604 54.840 -0.610 0.000 0.819 131 L CB 1.405 43.202 42.059 -0.437 0.000 1.212 131 L HN 0.625 nan 8.230 nan 0.000 0.420 132 Q N 4.246 123.768 119.800 -0.464 0.000 2.340 132 Q HA 0.317 4.656 4.340 -0.000 0.000 0.259 132 Q C -0.696 175.163 176.000 -0.235 0.000 0.964 132 Q CA -0.642 55.007 55.803 -0.257 0.000 0.900 132 Q CB 1.443 30.137 28.738 -0.073 0.000 1.228 132 Q HN 0.492 nan 8.270 nan 0.000 0.449 133 Q N 3.388 123.062 119.800 -0.209 0.000 2.815 133 Q HA 0.024 4.364 4.340 -0.000 0.000 0.235 133 Q C 0.624 176.604 176.000 -0.032 0.000 1.354 133 Q CA 0.209 55.928 55.803 -0.139 0.000 0.953 133 Q CB 0.309 28.949 28.738 -0.164 0.000 1.613 133 Q HN 0.767 nan 8.270 nan 0.000 0.572 134 L N 0.892 122.116 121.223 0.001 0.000 2.007 134 L HA -0.002 4.338 4.340 -0.000 0.000 0.205 134 L C 0.355 177.258 176.870 0.055 0.000 1.073 134 L CA 1.030 55.892 54.840 0.036 0.000 0.744 134 L CB 0.580 42.690 42.059 0.086 0.000 0.898 134 L HN 0.151 nan 8.230 nan 0.000 0.435 135 V N -0.204 119.756 119.914 0.077 0.000 2.380 135 V HA 0.127 4.246 4.120 -0.000 0.000 0.268 135 V C -0.745 175.414 176.094 0.108 0.000 1.008 135 V CA -0.775 61.575 62.300 0.082 0.000 0.823 135 V CB 0.636 32.491 31.823 0.054 0.000 1.053 135 V HN 0.152 nan 8.190 nan 0.000 0.446 136 Y N 7.893 128.208 120.300 0.025 0.000 2.620 136 Y HA 0.288 4.838 4.550 -0.000 0.000 0.330 136 Y C -0.973 174.966 175.900 0.066 0.000 1.186 136 Y CA -1.015 57.113 58.100 0.045 0.000 1.467 136 Y CB 1.212 39.706 38.460 0.057 0.000 1.262 136 Y HN 0.469 nan 8.280 nan 0.000 0.550 137 P HA 0.067 nan 4.420 nan 0.000 0.275 137 P C 0.725 177.905 177.300 -0.201 0.000 1.310 137 P CA 0.573 63.257 63.100 -0.693 0.000 0.904 137 P CB 0.227 31.329 31.700 -0.998 0.000 1.381 138 T N -3.209 111.281 114.554 -0.106 0.000 3.067 138 T HA 0.162 4.512 4.350 -0.000 0.000 0.257 138 T C 0.738 175.472 174.700 0.056 0.000 1.105 138 T CA 0.395 62.483 62.100 -0.020 0.000 1.104 138 T CB -0.049 68.810 68.868 -0.016 0.000 0.925 138 T HN 0.000 nan 8.240 nan 0.000 0.498 139 K N 0.772 121.219 120.400 0.079 0.000 2.601 139 K HA 0.564 4.884 4.320 -0.000 0.000 0.249 139 K C -1.992 174.703 176.600 0.158 0.000 0.966 139 K CA -0.711 55.664 56.287 0.147 0.000 0.827 139 K CB 1.954 34.532 32.500 0.130 0.000 1.178 139 K HN 0.006 nan 8.250 nan 0.000 0.437 140 L N 2.805 124.150 121.223 0.203 0.000 2.370 140 L HA 0.573 4.913 4.340 -0.000 0.000 0.266 140 L C -1.141 175.785 176.870 0.095 0.000 1.002 140 L CA -0.684 54.194 54.840 0.064 0.000 0.818 140 L CB 1.381 43.441 42.059 0.001 0.000 1.325 140 L HN 0.500 nan 8.230 nan 0.000 0.418 141 F N 2.276 122.021 119.950 -0.342 0.000 2.529 141 F HA 0.667 5.194 4.527 -0.000 0.000 0.320 141 F C -1.388 174.099 175.800 -0.522 0.000 1.118 141 F CA -0.630 57.111 58.000 -0.431 0.000 0.915 141 F CB 1.225 39.946 39.000 -0.465 0.000 1.161 141 F HN 0.306 nan 8.300 nan 0.000 0.445 142 Y N 2.308 122.031 120.300 -0.961 0.000 2.446 142 Y HA 0.584 5.134 4.550 -0.000 0.000 0.345 142 Y C -0.256 174.984 175.900 -1.099 0.000 0.984 142 Y CA -1.028 56.557 58.100 -0.858 0.000 1.058 142 Y CB 2.496 40.581 38.460 -0.626 0.000 1.220 142 Y HN 0.457 nan 8.280 nan 0.000 0.455 143 T N 3.763 117.883 114.554 -0.724 0.000 2.892 143 T HA 0.413 4.763 4.350 -0.000 0.000 0.311 143 T C -0.961 173.265 174.700 -0.791 0.000 1.033 143 T CA -0.677 61.019 62.100 -0.673 0.000 0.991 143 T CB -0.186 68.345 68.868 -0.562 0.000 0.981 143 T HN 0.220 nan 8.240 nan 0.000 0.457 144 F N 2.527 122.135 119.950 -0.570 0.000 2.438 144 F HA 0.311 4.838 4.527 -0.000 0.000 0.356 144 F C 0.223 175.692 175.800 -0.552 0.000 1.099 144 F CA -0.772 56.946 58.000 -0.471 0.000 1.185 144 F CB 0.385 39.141 39.000 -0.407 0.000 1.115 144 F HN 0.549 nan 8.300 nan 0.000 0.526 145 Y N 4.529 124.858 120.300 0.049 0.000 2.802 145 Y HA 0.358 4.908 4.550 -0.000 0.000 0.330 145 Y C -0.147 175.728 175.900 -0.042 0.000 1.193 145 Y CA -0.570 57.535 58.100 0.009 0.000 1.427 145 Y CB -0.141 38.327 38.460 0.013 0.000 1.357 145 Y HN 0.350 nan 8.280 nan 0.000 0.501 146 L N 4.134 125.361 121.223 0.007 0.000 2.313 146 L HA 0.303 4.643 4.340 -0.000 0.000 0.282 146 L C 0.042 176.805 176.870 -0.177 0.000 1.092 146 L CA -0.010 54.778 54.840 -0.086 0.000 0.831 146 L CB 0.559 42.566 42.059 -0.086 0.000 1.159 146 L HN 0.454 nan 8.230 nan 0.000 0.442 147 K N 1.263 121.431 120.400 -0.387 0.000 2.238 147 K HA 0.661 4.981 4.320 -0.000 0.000 0.239 147 K C 0.732 177.033 176.600 -0.498 0.000 0.987 147 K CA -0.236 55.712 56.287 -0.564 0.000 0.857 147 K CB 1.755 33.635 32.500 -1.033 0.000 1.154 147 K HN 0.650 nan 8.250 nan 0.000 0.439 148 G N 0.459 109.152 108.800 -0.179 0.000 2.179 148 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.260 148 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.260 148 G C -0.025 174.899 174.900 0.040 0.000 0.977 148 G CA -0.178 45.000 45.100 0.129 0.000 0.641 148 G HN 0.327 nan 8.290 nan 0.000 0.533 149 L N 0.238 121.438 121.223 -0.038 0.000 2.426 149 L HA 0.468 4.808 4.340 -0.000 0.000 0.271 149 L C 2.003 178.839 176.870 -0.058 0.000 1.169 149 L CA 0.146 54.946 54.840 -0.066 0.000 0.836 149 L CB 0.925 42.914 42.059 -0.117 0.000 1.112 149 L HN 0.198 nan 8.230 nan 0.000 0.465 150 A N 3.255 126.035 122.820 -0.067 0.000 1.968 150 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 150 A C 0.781 178.327 177.584 -0.063 0.000 1.169 150 A CA 0.996 53.001 52.037 -0.053 0.000 0.638 150 A CB -0.181 18.788 19.000 -0.051 0.000 0.812 150 A HN 0.846 nan 8.150 nan 0.000 0.446 151 N N -0.658 117.986 118.700 -0.094 0.000 2.774 151 N HA 0.257 4.997 4.740 -0.000 0.000 0.264 151 N C -1.929 173.512 175.510 -0.116 0.000 1.415 151 N CA -0.696 52.298 53.050 -0.093 0.000 0.815 151 N CB 0.749 39.181 38.487 -0.092 0.000 1.514 151 N HN -0.009 nan 8.380 nan 0.000 0.523 152 D N 0.937 121.278 120.400 -0.099 0.000 2.382 152 D HA 0.214 4.853 4.640 -0.000 0.000 0.245 152 D C 0.333 176.540 176.300 -0.153 0.000 1.120 152 D CA 0.040 53.976 54.000 -0.107 0.000 0.890 152 D CB 0.807 41.562 40.800 -0.075 0.000 1.201 152 D HN 0.249 nan 8.370 nan 0.000 0.433 153 L N 3.808 124.923 121.223 -0.180 0.000 2.485 153 L HA 0.124 4.463 4.340 -0.000 0.000 0.275 153 L C -1.575 175.169 176.870 -0.210 0.000 1.207 153 L CA -1.225 53.465 54.840 -0.251 0.000 0.855 153 L CB -0.156 41.766 42.059 -0.228 0.000 1.114 153 L HN 0.226 nan 8.230 nan 0.000 0.485 154 P HA -0.013 nan 4.420 nan 0.000 0.272 154 P C 0.500 177.727 177.300 -0.122 0.000 1.223 154 P CA -0.531 62.462 63.100 -0.178 0.000 0.784 154 P CB 1.058 32.622 31.700 -0.226 0.000 0.923 155 L N 2.437 123.629 121.223 -0.051 0.000 2.079 155 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 155 L C 2.336 179.208 176.870 0.002 0.000 1.081 155 L CA 1.949 56.778 54.840 -0.018 0.000 0.752 155 L CB -1.185 40.877 42.059 0.004 0.000 0.896 155 L HN 0.530 nan 8.230 nan 0.000 0.433 156 E N -0.683 119.530 120.200 0.021 0.000 2.219 156 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 156 E C 1.861 178.496 176.600 0.059 0.000 0.998 156 E CA 1.528 57.968 56.400 0.067 0.000 0.818 156 E CB -0.145 29.637 29.700 0.137 0.000 0.741 156 E HN 0.662 nan 8.360 nan 0.000 0.477 157 L N -0.565 120.645 121.223 -0.022 0.000 2.590 157 L HA 0.101 4.441 4.340 -0.000 0.000 0.227 157 L C 1.735 178.615 176.870 0.016 0.000 1.099 157 L CA 0.804 55.643 54.840 -0.001 0.000 0.872 157 L CB 0.445 42.428 42.059 -0.127 0.000 1.088 157 L HN 0.138 nan 8.230 nan 0.000 0.479 158 T N -3.440 111.114 114.554 0.000 0.000 3.129 158 T HA 0.240 4.590 4.350 -0.000 0.000 0.267 158 T C 0.992 175.714 174.700 0.038 0.000 1.018 158 T CA -0.105 62.000 62.100 0.009 0.000 0.903 158 T CB 0.112 68.964 68.868 -0.026 0.000 1.067 158 T HN 0.120 nan 8.240 nan 0.000 0.549 159 G N 1.776 110.610 108.800 0.058 0.000 2.464 159 G HA2 0.320 4.280 3.960 -0.000 0.000 0.231 159 G HA3 0.320 4.280 3.960 -0.000 0.000 0.231 159 G C 0.061 175.011 174.900 0.083 0.000 1.267 159 G CA -0.350 44.791 45.100 0.068 0.000 0.863 159 G HN 0.378 nan 8.290 nan 0.000 0.559 160 T N 4.120 118.718 114.554 0.073 0.000 2.867 160 T HA 0.257 4.606 4.350 -0.000 0.000 0.297 160 T C -1.906 172.863 174.700 0.115 0.000 0.989 160 T CA -0.293 61.856 62.100 0.081 0.000 1.159 160 T CB 0.885 69.790 68.868 0.061 0.000 0.928 160 T HN 0.330 nan 8.240 nan 0.000 0.538 161 P HA 0.201 nan 4.420 nan 0.000 0.272 161 P C -0.442 176.955 177.300 0.161 0.000 1.223 161 P CA -0.605 62.630 63.100 0.226 0.000 0.784 161 P CB 0.409 32.304 31.700 0.325 0.000 0.923 162 V N 5.041 125.065 119.914 0.183 0.000 2.572 162 V HA 0.114 4.234 4.120 -0.000 0.000 0.291 162 V C -1.652 174.452 176.094 0.018 0.000 1.039 162 V CA -1.124 61.222 62.300 0.078 0.000 1.055 162 V CB -0.037 31.795 31.823 0.015 0.000 0.969 162 V HN 0.625 nan 8.190 nan 0.000 0.482 163 P HA 0.154 nan 4.420 nan 0.000 0.268 163 P C -2.554 174.630 177.300 -0.194 0.000 1.204 163 P CA -1.321 61.695 63.100 -0.140 0.000 0.768 163 P CB -0.134 31.520 31.700 -0.076 0.000 0.842 164 P HA 0.028 nan 4.420 nan 0.000 0.267 164 P C -0.193 177.034 177.300 -0.122 0.000 1.209 164 P CA 0.499 63.415 63.100 -0.306 0.000 0.763 164 P CB 0.371 31.744 31.700 -0.545 0.000 0.816 165 S N 1.987 117.654 115.700 -0.055 0.000 2.579 165 S HA 0.338 4.808 4.470 -0.000 0.000 0.272 165 S C 0.892 175.479 174.600 -0.022 0.000 1.141 165 S CA -0.882 57.292 58.200 -0.042 0.000 0.843 165 S CB 1.931 65.100 63.200 -0.051 0.000 1.122 165 S HN 0.244 nan 8.310 nan 0.000 0.468 166 K N 0.454 120.846 120.400 -0.015 0.000 2.152 166 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 166 K C 0.499 177.086 176.600 -0.022 0.000 1.048 166 K CA 1.752 58.036 56.287 -0.005 0.000 0.933 166 K CB -0.251 32.248 32.500 -0.001 0.000 0.721 166 K HN 0.598 nan 8.250 nan 0.000 0.447 167 D N 1.151 121.527 120.400 -0.039 0.000 2.348 167 D HA -0.007 4.633 4.640 -0.000 0.000 0.211 167 D C 0.740 176.989 176.300 -0.085 0.000 0.998 167 D CA 0.100 54.068 54.000 -0.052 0.000 0.873 167 D CB -0.307 40.465 40.800 -0.047 0.000 0.925 167 D HN 0.232 nan 8.370 nan 0.000 0.524 168 I N 0.129 120.630 120.570 -0.115 0.000 2.948 168 I HA -0.028 4.142 4.170 -0.000 0.000 0.303 168 I C 0.101 176.088 176.117 -0.218 0.000 1.224 168 I CA 0.384 61.563 61.300 -0.203 0.000 1.442 168 I CB 0.440 38.232 38.000 -0.347 0.000 1.328 168 I HN -0.287 nan 8.210 nan 0.000 0.578 169 E N 5.438 125.491 120.200 -0.245 0.000 2.340 169 E HA 0.501 4.851 4.350 -0.000 0.000 0.273 169 E C -2.583 173.830 176.600 -0.312 0.000 0.891 169 E CA -1.844 54.409 56.400 -0.244 0.000 0.757 169 E CB 1.501 31.101 29.700 -0.167 0.000 1.231 169 E HN 0.530 nan 8.360 nan 0.000 0.439 170 P HA 0.110 nan 4.420 nan 0.000 0.269 170 P C -0.461 176.685 177.300 -0.257 0.000 1.209 170 P CA -0.264 62.550 63.100 -0.478 0.000 0.776 170 P CB 0.377 31.517 31.700 -0.933 0.000 0.876 171 A N 4.718 127.440 122.820 -0.163 0.000 2.603 171 A HA 0.038 4.358 4.320 -0.000 0.000 0.235 171 A C -1.071 176.469 177.584 -0.073 0.000 1.035 171 A CA -0.408 51.579 52.037 -0.083 0.000 0.755 171 A CB -1.225 17.758 19.000 -0.029 0.000 0.954 171 A HN 0.423 nan 8.150 nan 0.000 0.511 172 P HA -0.166 nan 4.420 nan 0.000 0.216 172 P C 0.882 178.172 177.300 -0.017 0.000 1.150 172 P CA 1.700 64.777 63.100 -0.038 0.000 0.843 172 P CB 0.178 31.860 31.700 -0.029 0.000 0.787 173 E N -0.616 119.579 120.200 -0.008 0.000 2.152 173 E HA -0.075 4.274 4.350 -0.000 0.000 0.192 173 E C 2.114 178.721 176.600 0.012 0.000 0.983 173 E CA 1.260 57.662 56.400 0.004 0.000 0.818 173 E CB -0.941 28.764 29.700 0.009 0.000 0.758 173 E HN 0.154 nan 8.360 nan 0.000 0.467 174 A N 1.336 124.174 122.820 0.030 0.000 1.855 174 A HA -0.210 4.109 4.320 -0.000 0.000 0.215 174 A C 2.068 179.733 177.584 0.135 0.000 1.191 174 A CA 1.452 53.546 52.037 0.095 0.000 0.613 174 A CB -0.389 18.714 19.000 0.172 0.000 0.829 174 A HN 0.041 nan 8.150 nan 0.000 0.442 175 K N -0.406 120.046 120.400 0.085 0.000 2.113 175 K HA -0.141 4.178 4.320 -0.000 0.000 0.208 175 K C 1.809 178.437 176.600 0.047 0.000 1.047 175 K CA 1.388 57.723 56.287 0.079 0.000 0.928 175 K CB -0.245 32.247 32.500 -0.014 0.000 0.716 175 K HN 0.426 nan 8.250 nan 0.000 0.446 176 A N 0.443 123.274 122.820 0.018 0.000 2.275 176 A HA 0.156 4.475 4.320 -0.000 0.000 0.212 176 A C 0.770 178.354 177.584 0.000 0.000 1.201 176 A CA 0.016 52.059 52.037 0.010 0.000 0.843 176 A CB -0.162 18.841 19.000 0.006 0.000 0.873 176 A HN 0.461 nan 8.150 nan 0.000 0.492 177 L N -0.724 120.481 121.223 -0.031 0.000 3.717 177 L HA -0.227 4.113 4.340 -0.000 0.000 0.414 177 L C -0.354 176.504 176.870 -0.019 0.000 1.228 177 L CA 0.136 54.927 54.840 -0.081 0.000 0.918 177 L CB -2.293 39.735 42.059 -0.051 0.000 1.865 177 L HN 0.482 nan 8.230 nan 0.000 0.922 178 E N 0.321 120.518 120.200 -0.006 0.000 2.366 178 E HA 0.124 4.474 4.350 -0.000 0.000 0.266 178 E C -1.196 175.417 176.600 0.021 0.000 1.051 178 E CA -1.638 54.771 56.400 0.015 0.000 0.884 178 E CB 0.634 30.342 29.700 0.014 0.000 1.006 178 E HN -0.019 nan 8.360 nan 0.000 0.417 179 P HA -0.301 nan 4.420 nan 0.000 0.218 179 P C 1.340 178.666 177.300 0.044 0.000 1.152 179 P CA 1.727 64.856 63.100 0.048 0.000 0.857 179 P CB 0.101 31.827 31.700 0.044 0.000 0.787 180 S N -1.704 114.017 115.700 0.035 0.000 2.453 180 S HA 0.009 4.479 4.470 -0.000 0.000 0.231 180 S C 1.936 176.560 174.600 0.039 0.000 1.005 180 S CA 1.087 59.309 58.200 0.037 0.000 0.949 180 S CB -1.316 61.902 63.200 0.030 0.000 0.774 180 S HN 0.215 nan 8.310 nan 0.000 0.510 181 G N 1.149 109.966 108.800 0.028 0.000 3.189 181 G HA2 0.442 4.402 3.960 -0.000 0.000 0.225 181 G HA3 0.442 4.402 3.960 -0.000 0.000 0.225 181 G C 0.141 175.045 174.900 0.006 0.000 1.159 181 G CA 0.331 45.448 45.100 0.028 0.000 0.763 181 G HN 0.802 nan 8.290 nan 0.000 0.549 182 V N -1.068 118.846 119.914 -0.000 0.000 2.823 182 V HA 0.772 4.892 4.120 -0.000 0.000 0.312 182 V C 0.139 176.292 176.094 0.098 0.000 1.072 182 V CA -1.796 60.486 62.300 -0.029 0.000 0.937 182 V CB 1.792 33.515 31.823 -0.167 0.000 1.013 182 V HN 0.269 nan 8.190 nan 0.000 0.430 183 I N 0.567 121.232 120.570 0.158 0.000 2.945 183 I HA 0.521 4.691 4.170 -0.000 0.000 0.292 183 I C 0.664 176.894 176.117 0.189 0.000 1.093 183 I CA 0.089 61.508 61.300 0.197 0.000 1.336 183 I CB 1.083 39.253 38.000 0.284 0.000 1.435 183 I HN 0.644 nan 8.210 nan 0.000 0.593 184 S N 3.318 119.072 115.700 0.089 0.000 2.544 184 S HA 0.009 4.479 4.470 -0.000 0.000 0.290 184 S C 0.438 175.050 174.600 0.019 0.000 1.276 184 S CA 0.088 58.310 58.200 0.038 0.000 1.075 184 S CB -0.577 62.596 63.200 -0.045 0.000 0.849 184 S HN 0.862 nan 8.310 nan 0.000 0.494 185 N N 1.565 120.265 118.700 -0.000 0.000 2.721 185 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 185 N C -0.289 175.150 175.510 -0.118 0.000 1.072 185 N CA 0.939 53.922 53.050 -0.112 0.000 0.710 185 N CB -1.921 36.509 38.487 -0.096 0.000 0.993 185 N HN 0.816 nan 8.380 nan 0.000 0.547 186 Y N -0.715 119.590 120.300 0.009 0.000 3.059 186 Y HA 0.029 4.579 4.550 -0.000 0.000 0.343 186 Y C 0.771 176.669 175.900 -0.003 0.000 1.273 186 Y CA -0.325 57.786 58.100 0.018 0.000 1.572 186 Y CB -0.097 38.367 38.460 0.007 0.000 1.228 186 Y HN 0.043 nan 8.280 nan 0.000 0.610 187 T N 5.030 119.629 114.554 0.076 0.000 2.901 187 T HA 0.240 4.590 4.350 -0.000 0.000 0.301 187 T C -0.169 174.534 174.700 0.006 0.000 1.012 187 T CA -0.234 61.852 62.100 -0.024 0.000 1.135 187 T CB 0.576 69.460 68.868 0.026 0.000 0.936 187 T HN 0.817 nan 8.240 nan 0.000 0.539 188 N N 0.000 118.647 118.700 -0.088 0.000 1.763 188 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 188 N CA 0.000 53.029 53.050 -0.034 0.000 0.885 188 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667