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 3dpj_1_F DATA FIRST_RESID 3 DATA SEQUENCE QAQTRDQIVA AADELFYRQG FAQTSFVDIS AAVGISRGNF YYHFKTKDEI DATA SEQUENCE LAEVIRLRLA RTAQXLADWQ GTGDSPRARI ASFIDLXIXN RAKITRYGCP DATA SEQUENCE VGSLCTELSK LDHAAQGQAN GLFTLFRDWL QRQFAEAGCT TEAPALAXHL DATA SEQUENCE LARSQGAATL AQSFHDEGFL RSEVADXHRW LDNTLPXT 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.857 176.000 -0.238 0.000 1.003 3 Q CA 0.000 55.670 55.803 -0.221 0.000 1.022 3 Q CB 0.000 28.489 28.738 -0.415 0.000 1.108 4 A N 0.860 123.633 122.820 -0.079 0.000 1.949 4 A HA 0.213 4.534 4.320 0.002 0.000 0.200 4 A C 1.163 178.726 177.584 -0.036 0.000 2.254 4 A CA 0.432 52.428 52.037 -0.068 0.000 1.206 4 A CB 0.122 19.097 19.000 -0.042 0.000 1.110 4 A HN 0.145 nan 8.150 nan 0.000 0.628 5 Q N 0.155 119.937 119.800 -0.029 0.000 2.403 5 Q HA 0.134 4.475 4.340 0.002 0.000 0.203 5 Q C 1.279 177.258 176.000 -0.035 0.000 0.932 5 Q CA 1.075 56.862 55.803 -0.026 0.000 0.945 5 Q CB -0.253 28.469 28.738 -0.027 0.000 1.045 5 Q HN 0.557 nan 8.270 nan 0.000 0.511 6 T N -0.164 114.360 114.554 -0.049 0.000 3.160 6 T HA -0.033 4.318 4.350 0.002 0.000 0.257 6 T C 1.581 176.158 174.700 -0.204 0.000 1.147 6 T CA 0.408 62.435 62.100 -0.121 0.000 1.064 6 T CB -0.081 68.687 68.868 -0.166 0.000 0.949 6 T HN 0.357 nan 8.240 nan 0.000 0.526 7 R N 0.709 121.170 120.500 -0.066 0.000 2.081 7 R HA -0.089 4.252 4.340 0.002 0.000 0.235 7 R C 1.596 177.894 176.300 -0.002 0.000 1.131 7 R CA 2.065 58.156 56.100 -0.015 0.000 0.960 7 R CB -0.343 30.007 30.300 0.083 0.000 0.856 7 R HN 0.296 nan 8.270 nan 0.000 0.436 8 D N 0.410 120.804 120.400 -0.009 0.000 2.265 8 D HA -0.219 4.422 4.640 0.002 0.000 0.208 8 D C 1.745 178.022 176.300 -0.039 0.000 0.977 8 D CA 1.166 55.160 54.000 -0.010 0.000 0.871 8 D CB -0.114 40.675 40.800 -0.019 0.000 0.925 8 D HN 0.534 nan 8.370 nan 0.000 0.485 9 Q N 0.299 120.055 119.800 -0.073 0.000 2.137 9 Q HA -0.039 4.302 4.340 0.002 0.000 0.198 9 Q C 2.307 178.249 176.000 -0.098 0.000 0.960 9 Q CA 0.426 56.176 55.803 -0.088 0.000 0.847 9 Q CB 0.070 28.744 28.738 -0.106 0.000 0.915 9 Q HN 0.384 nan 8.270 nan 0.000 0.448 10 I N -0.835 119.667 120.570 -0.114 0.000 2.546 10 I HA -0.131 4.040 4.170 0.002 0.000 0.255 10 I C 1.486 177.531 176.117 -0.120 0.000 1.163 10 I CA 0.568 61.802 61.300 -0.110 0.000 1.457 10 I CB 0.146 38.058 38.000 -0.147 0.000 1.092 10 I HN 0.042 nan 8.210 nan 0.000 0.434 11 V N 1.880 121.749 119.914 -0.075 0.000 2.427 11 V HA -0.198 3.923 4.120 0.002 0.000 0.248 11 V C 2.944 178.954 176.094 -0.140 0.000 1.051 11 V CA 1.661 63.896 62.300 -0.108 0.000 1.048 11 V CB -1.060 30.753 31.823 -0.017 0.000 0.666 11 V HN 0.601 nan 8.190 nan 0.000 0.456 12 A N 0.383 123.139 122.820 -0.106 0.000 1.851 12 A HA -0.174 4.147 4.320 0.002 0.000 0.216 12 A C 2.453 179.957 177.584 -0.134 0.000 1.195 12 A CA 2.271 54.247 52.037 -0.103 0.000 0.622 12 A CB -1.009 17.944 19.000 -0.077 0.000 0.831 12 A HN 0.569 nan 8.150 nan 0.000 0.444 13 A N -0.494 122.245 122.820 -0.136 0.000 1.978 13 A HA 0.154 4.475 4.320 0.002 0.000 0.220 13 A C 2.426 179.867 177.584 -0.239 0.000 1.170 13 A CA 2.150 54.100 52.037 -0.144 0.000 0.636 13 A CB -0.862 18.074 19.000 -0.107 0.000 0.810 13 A HN 1.100 nan 8.150 nan 0.000 0.448 14 A N -0.256 122.350 122.820 -0.357 0.000 1.968 14 A HA -0.079 4.242 4.320 0.002 0.000 0.217 14 A C 1.853 178.900 177.584 -0.896 0.000 1.169 14 A CA 1.780 53.370 52.037 -0.746 0.000 0.638 14 A CB -0.451 18.079 19.000 -0.784 0.000 0.812 14 A HN 0.524 nan 8.150 nan 0.000 0.446 15 D N 0.095 120.232 120.400 -0.439 0.000 2.078 15 D HA -0.214 4.427 4.640 0.002 0.000 0.193 15 D C 1.849 178.090 176.300 -0.098 0.000 0.990 15 D CA 1.822 55.696 54.000 -0.210 0.000 0.827 15 D CB -0.268 40.462 40.800 -0.116 0.000 0.975 15 D HN 0.435 nan 8.370 nan 0.000 0.451 16 E N -0.310 119.830 120.200 -0.099 0.000 2.085 16 E HA -0.127 4.224 4.350 0.002 0.000 0.194 16 E C 2.411 178.974 176.600 -0.062 0.000 0.994 16 E CA 0.974 57.351 56.400 -0.038 0.000 0.801 16 E CB -0.429 29.237 29.700 -0.057 0.000 0.743 16 E HN 0.366 nan 8.360 nan 0.000 0.453 17 L N -0.438 120.712 121.223 -0.121 0.000 2.017 17 L HA -0.150 4.191 4.340 0.002 0.000 0.208 17 L C 2.170 179.112 176.870 0.120 0.000 1.073 17 L CA 0.874 55.675 54.840 -0.066 0.000 0.745 17 L CB -0.407 41.587 42.059 -0.108 0.000 0.894 17 L HN 0.211 nan 8.230 nan 0.000 0.432 18 F N -1.323 118.638 119.950 0.018 0.000 2.216 18 F HA -0.253 4.275 4.527 0.001 0.000 0.300 18 F C 2.445 178.293 175.800 0.079 0.000 1.085 18 F CA 0.742 58.782 58.000 0.068 0.000 1.326 18 F CB -1.237 37.834 39.000 0.118 0.000 1.027 18 F HN 0.105 nan 8.300 nan 0.000 0.497 19 Y N 1.257 121.601 120.300 0.073 0.000 2.184 19 Y HA -0.066 4.485 4.550 0.001 0.000 0.290 19 Y C 2.427 178.189 175.900 -0.230 0.000 1.129 19 Y CA 1.444 59.514 58.100 -0.050 0.000 1.144 19 Y CB -0.568 37.847 38.460 -0.073 0.000 0.995 19 Y HN -0.077 nan 8.280 nan 0.000 0.513 20 R N -0.464 119.723 120.500 -0.521 0.000 2.119 20 R HA -0.062 4.279 4.340 0.002 0.000 0.222 20 R C 2.057 178.061 176.300 -0.494 0.000 1.088 20 R CA 1.539 57.007 56.100 -1.053 0.000 0.984 20 R CB -0.076 29.699 30.300 -0.875 0.000 0.884 20 R HN 0.476 nan 8.270 nan 0.000 0.447 21 Q N -0.919 118.780 119.800 -0.169 0.000 2.402 21 Q HA 0.195 4.536 4.340 0.002 0.000 0.231 21 Q C 0.164 176.175 176.000 0.019 0.000 0.888 21 Q CA 0.303 56.084 55.803 -0.036 0.000 0.938 21 Q CB 1.604 30.344 28.738 0.004 0.000 1.086 21 Q HN 0.343 nan 8.270 nan 0.000 0.543 22 G N 0.640 109.476 108.800 0.060 0.000 2.663 22 G HA2 -0.266 3.695 3.960 0.002 0.000 0.686 22 G HA3 -0.266 3.695 3.960 0.002 0.000 0.686 22 G C -0.411 174.514 174.900 0.042 0.000 1.246 22 G CA -0.262 44.879 45.100 0.068 0.000 0.795 22 G HN 0.204 nan 8.290 nan 0.000 0.627 23 F N 1.706 121.532 119.950 -0.208 0.000 2.147 23 F HA 0.380 4.908 4.527 0.001 0.000 0.291 23 F C 2.578 178.160 175.800 -0.364 0.000 1.093 23 F CA 2.435 60.103 58.000 -0.553 0.000 1.263 23 F CB -0.429 38.160 39.000 -0.685 0.000 1.036 23 F HN 0.935 nan 8.300 nan 0.000 0.481 24 A N 0.070 122.618 122.820 -0.453 0.000 2.019 24 A HA -0.135 4.186 4.320 0.002 0.000 0.219 24 A C 1.844 179.223 177.584 -0.342 0.000 1.164 24 A CA 1.414 53.152 52.037 -0.500 0.000 0.644 24 A CB -0.579 18.343 19.000 -0.131 0.000 0.805 24 A HN 0.603 nan 8.150 nan 0.000 0.449 25 Q N -0.047 119.627 119.800 -0.209 0.000 2.360 25 Q HA 0.075 4.416 4.340 0.002 0.000 0.202 25 Q C -0.162 175.786 176.000 -0.087 0.000 0.915 25 Q CA 0.394 56.126 55.803 -0.117 0.000 0.943 25 Q CB -0.305 28.400 28.738 -0.055 0.000 1.064 25 Q HN 0.477 nan 8.270 nan 0.000 0.511 26 T N 1.814 116.311 114.554 -0.094 0.000 2.882 26 T HA 0.418 4.769 4.350 0.002 0.000 0.287 26 T C 0.316 175.017 174.700 0.002 0.000 0.992 26 T CA -0.365 61.757 62.100 0.037 0.000 1.076 26 T CB 1.410 70.459 68.868 0.303 0.000 0.961 26 T HN 0.248 nan 8.240 nan 0.000 0.490 27 S N 1.299 117.021 115.700 0.036 0.000 2.709 27 S HA 0.610 5.081 4.470 0.002 0.000 0.302 27 S C 0.475 175.166 174.600 0.151 0.000 1.127 27 S CA -0.823 57.394 58.200 0.027 0.000 0.905 27 S CB 0.654 63.823 63.200 -0.051 0.000 1.151 27 S HN 0.305 nan 8.310 nan 0.000 0.510 28 F N 0.507 120.345 119.950 -0.185 0.000 2.134 28 F HA -0.017 4.511 4.527 0.001 0.000 0.299 28 F C 2.698 178.205 175.800 -0.489 0.000 1.097 28 F CA 0.687 58.418 58.000 -0.449 0.000 1.264 28 F CB -1.166 37.464 39.000 -0.618 0.000 1.001 28 F HN 0.498 nan 8.300 nan 0.000 0.479 29 V N 0.571 120.416 119.914 -0.115 0.000 2.231 29 V HA -0.319 3.802 4.120 0.002 0.000 0.248 29 V C 2.091 178.120 176.094 -0.108 0.000 1.054 29 V CA 2.581 64.801 62.300 -0.135 0.000 1.015 29 V CB -0.519 31.255 31.823 -0.082 0.000 0.638 29 V HN 0.185 nan 8.190 nan 0.000 0.444 30 D N 0.237 120.601 120.400 -0.060 0.000 2.177 30 D HA -0.235 4.406 4.640 0.002 0.000 0.189 30 D C 1.985 178.252 176.300 -0.054 0.000 1.002 30 D CA 2.654 56.629 54.000 -0.041 0.000 0.845 30 D CB -0.495 40.300 40.800 -0.008 0.000 0.960 30 D HN 0.575 nan 8.370 nan 0.000 0.447 31 I N 0.873 121.412 120.570 -0.051 0.000 2.179 31 I HA -0.260 3.911 4.170 0.002 0.000 0.242 31 I C 2.521 178.622 176.117 -0.027 0.000 1.088 31 I CA 1.405 62.681 61.300 -0.040 0.000 1.357 31 I CB -0.402 37.608 38.000 0.015 0.000 1.051 31 I HN 0.028 nan 8.210 nan 0.000 0.409 32 S N 1.326 116.944 115.700 -0.136 0.000 2.402 32 S HA -0.105 4.366 4.470 0.002 0.000 0.229 32 S C 2.190 176.762 174.600 -0.047 0.000 1.021 32 S CA 0.824 58.980 58.200 -0.074 0.000 0.974 32 S CB -0.491 62.495 63.200 -0.357 0.000 0.800 32 S HN 0.403 nan 8.310 nan 0.000 0.484 33 A N 2.220 124.998 122.820 -0.071 0.000 1.930 33 A HA 0.375 4.696 4.320 0.002 0.000 0.217 33 A C 2.533 180.095 177.584 -0.036 0.000 1.175 33 A CA 1.542 53.550 52.037 -0.048 0.000 0.627 33 A CB -1.533 17.438 19.000 -0.049 0.000 0.815 33 A HN 0.830 nan 8.150 nan 0.000 0.443 34 A N 0.204 123.001 122.820 -0.039 0.000 1.852 34 A HA -0.150 4.171 4.320 0.002 0.000 0.217 34 A C 2.404 179.967 177.584 -0.035 0.000 1.215 34 A CA 3.243 55.256 52.037 -0.039 0.000 0.641 34 A CB -1.540 17.430 19.000 -0.051 0.000 0.838 34 A HN 1.207 nan 8.150 nan 0.000 0.450 35 V N -3.187 116.706 119.914 -0.034 0.000 2.358 35 V HA 0.383 4.504 4.120 0.002 0.000 0.246 35 V C 1.383 177.458 176.094 -0.032 0.000 1.047 35 V CA 1.178 63.454 62.300 -0.039 0.000 1.035 35 V CB -1.717 30.076 31.823 -0.051 0.000 0.658 35 V HN 2.199 nan 8.190 nan 0.000 0.452 36 G N 1.168 109.956 108.800 -0.021 0.000 2.798 36 G HA2 0.095 4.056 3.960 0.002 0.000 0.658 36 G HA3 0.095 4.056 3.960 0.002 0.000 0.658 36 G C -0.867 174.029 174.900 -0.006 0.000 1.148 36 G CA -0.284 44.806 45.100 -0.016 0.000 1.200 36 G HN 1.560 nan 8.290 nan 0.000 0.519 37 I N -1.436 119.139 120.570 0.009 0.000 2.984 37 I HA 0.805 4.976 4.170 0.002 0.000 0.303 37 I C 0.466 176.602 176.117 0.031 0.000 1.381 37 I CA -0.867 60.452 61.300 0.033 0.000 0.988 37 I CB 1.546 39.588 38.000 0.071 0.000 1.307 37 I HN 0.604 nan 8.210 nan 0.000 0.460 38 S N 2.140 117.871 115.700 0.052 0.000 2.481 38 S HA 0.365 4.836 4.470 0.002 0.000 0.267 38 S C 1.048 175.679 174.600 0.052 0.000 1.174 38 S CA 0.207 58.434 58.200 0.047 0.000 1.027 38 S CB 0.721 63.959 63.200 0.064 0.000 1.117 38 S HN 0.970 nan 8.310 nan 0.000 0.495 39 R N 0.049 120.593 120.500 0.074 0.000 2.075 39 R HA 0.240 4.581 4.340 0.002 0.000 0.226 39 R C 2.092 178.540 176.300 0.246 0.000 1.114 39 R CA 1.563 57.720 56.100 0.095 0.000 0.972 39 R CB -1.348 29.059 30.300 0.178 0.000 0.869 39 R HN 0.641 nan 8.270 nan 0.000 0.437 40 G N 0.138 109.089 108.800 0.252 0.000 2.453 40 G HA2 -0.208 3.753 3.960 0.002 0.000 0.215 40 G HA3 -0.208 3.753 3.960 0.002 0.000 0.215 40 G C 1.263 176.333 174.900 0.283 0.000 1.147 40 G CA 0.281 45.556 45.100 0.292 0.000 0.802 40 G HN 0.369 nan 8.290 nan 0.000 0.535 41 N N -0.196 118.635 118.700 0.218 0.000 2.364 41 N HA -0.060 4.681 4.740 0.002 0.000 0.183 41 N C 1.544 177.185 175.510 0.217 0.000 1.022 41 N CA 0.547 53.718 53.050 0.200 0.000 0.883 41 N CB -0.211 38.346 38.487 0.116 0.000 0.965 41 N HN 0.338 nan 8.380 nan 0.000 0.438 42 F N -0.438 119.542 119.950 0.050 0.000 2.243 42 F HA 0.062 4.590 4.527 0.002 0.000 0.287 42 F C 1.587 177.443 175.800 0.094 0.000 1.067 42 F CA 0.618 58.596 58.000 -0.036 0.000 1.304 42 F CB -0.603 38.262 39.000 -0.224 0.000 1.087 42 F HN -0.103 nan 8.300 nan 0.000 0.513 43 Y N -0.028 120.542 120.300 0.450 0.000 2.365 43 Y HA -0.293 4.258 4.550 0.002 0.000 0.287 43 Y C 2.324 178.348 175.900 0.206 0.000 1.162 43 Y CA 1.493 59.803 58.100 0.351 0.000 1.260 43 Y CB -1.501 37.147 38.460 0.314 0.000 0.976 43 Y HN 0.352 nan 8.280 nan 0.000 0.548 44 Y N 0.248 120.666 120.300 0.197 0.000 1.993 44 Y HA -0.436 4.116 4.550 0.002 0.000 0.267 44 Y C 2.432 178.254 175.900 -0.130 0.000 1.155 44 Y CA 2.260 60.380 58.100 0.033 0.000 1.105 44 Y CB -0.419 38.068 38.460 0.045 0.000 0.960 44 Y HN 0.176 nan 8.280 nan 0.000 0.486 45 H N -1.929 117.162 119.070 0.036 0.000 2.470 45 H HA 0.135 4.692 4.556 0.002 0.000 0.289 45 H C -0.738 174.114 175.328 -0.795 0.000 1.033 45 H CA 1.001 56.803 56.048 -0.411 0.000 1.331 45 H CB -0.082 29.317 29.762 -0.605 0.000 1.414 45 H HN 0.093 nan 8.280 nan 0.000 0.545 46 F N -1.115 118.775 119.950 -0.101 0.000 2.588 46 F HA 0.362 4.890 4.527 0.002 0.000 0.310 46 F C 0.596 176.544 175.800 0.245 0.000 1.082 46 F CA -0.995 56.955 58.000 -0.083 0.000 0.929 46 F CB 2.339 41.104 39.000 -0.391 0.000 1.254 46 F HN -0.277 nan 8.300 nan 0.000 0.455 47 K N -0.581 120.205 120.400 0.642 0.000 2.424 47 K HA 0.205 4.526 4.320 0.002 0.000 0.200 47 K C 0.170 177.214 176.600 0.740 0.000 1.279 47 K CA 0.405 57.081 56.287 0.648 0.000 0.918 47 K CB 0.974 33.693 32.500 0.364 0.000 1.287 47 K HN 0.623 nan 8.250 nan 0.000 0.502 48 T N -1.470 113.485 114.554 0.667 0.000 2.907 48 T HA 0.352 4.703 4.350 0.002 0.000 0.292 48 T C 0.439 175.508 174.700 0.614 0.000 1.043 48 T CA -0.856 61.555 62.100 0.519 0.000 1.003 48 T CB 2.204 71.259 68.868 0.312 0.000 1.084 48 T HN -0.076 nan 8.240 nan 0.000 0.483 49 K N 0.675 121.340 120.400 0.441 0.000 2.009 49 K HA -0.133 4.188 4.320 0.002 0.000 0.210 49 K C 1.468 178.361 176.600 0.487 0.000 1.049 49 K CA 2.053 58.633 56.287 0.489 0.000 0.929 49 K CB -0.205 32.413 32.500 0.196 0.000 0.714 49 K HN 0.629 nan 8.250 nan 0.000 0.440 50 D N 0.519 121.178 120.400 0.432 0.000 2.221 50 D HA -0.178 4.463 4.640 0.002 0.000 0.204 50 D C 1.726 178.187 176.300 0.270 0.000 0.982 50 D CA 0.961 55.182 54.000 0.368 0.000 0.857 50 D CB -0.013 40.986 40.800 0.333 0.000 0.934 50 D HN 0.355 nan 8.370 nan 0.000 0.475 51 E N 0.255 120.627 120.200 0.286 0.000 2.028 51 E HA -0.117 4.234 4.350 0.002 0.000 0.191 51 E C 2.302 178.982 176.600 0.133 0.000 0.988 51 E CA 0.454 57.019 56.400 0.276 0.000 0.799 51 E CB -0.009 29.943 29.700 0.421 0.000 0.755 51 E HN 0.202 nan 8.360 nan 0.000 0.447 52 I N 1.040 121.543 120.570 -0.111 0.000 2.194 52 I HA -0.281 3.890 4.170 0.002 0.000 0.246 52 I C 2.545 178.691 176.117 0.050 0.000 1.093 52 I CA 0.582 61.643 61.300 -0.398 0.000 1.355 52 I CB -0.258 37.552 38.000 -0.317 0.000 1.046 52 I HN 0.252 nan 8.210 nan 0.000 0.413 53 L N 1.165 122.549 121.223 0.269 0.000 2.083 53 L HA -0.131 4.210 4.340 0.002 0.000 0.209 53 L C 2.561 179.486 176.870 0.091 0.000 1.083 53 L CA 2.005 56.986 54.840 0.235 0.000 0.752 53 L CB -0.885 41.132 42.059 -0.070 0.000 0.899 53 L HN 0.194 nan 8.230 nan 0.000 0.433 54 A N -0.655 122.220 122.820 0.092 0.000 1.873 54 A HA -0.229 4.092 4.320 0.002 0.000 0.218 54 A C 2.202 179.829 177.584 0.073 0.000 1.193 54 A CA 1.960 54.045 52.037 0.082 0.000 0.629 54 A CB -0.682 18.387 19.000 0.114 0.000 0.826 54 A HN 0.555 nan 8.150 nan 0.000 0.447 55 E N -0.404 119.848 120.200 0.087 0.000 2.106 55 E HA -0.094 4.257 4.350 0.002 0.000 0.192 55 E C 2.194 178.815 176.600 0.035 0.000 0.984 55 E CA 1.201 57.647 56.400 0.077 0.000 0.806 55 E CB -0.345 29.433 29.700 0.129 0.000 0.750 55 E HN 0.410 nan 8.360 nan 0.000 0.458 56 V N 1.577 121.510 119.914 0.032 0.000 2.358 56 V HA -0.221 3.900 4.120 0.002 0.000 0.246 56 V C 2.373 178.477 176.094 0.015 0.000 1.047 56 V CA 1.246 63.556 62.300 0.017 0.000 1.035 56 V CB -0.366 31.489 31.823 0.053 0.000 0.658 56 V HN 0.210 nan 8.190 nan 0.000 0.452 57 I N -0.421 120.164 120.570 0.024 0.000 2.286 57 I HA -0.258 3.913 4.170 0.002 0.000 0.248 57 I C 2.725 178.836 176.117 -0.010 0.000 1.115 57 I CA 1.488 62.786 61.300 -0.003 0.000 1.392 57 I CB -0.431 37.562 38.000 -0.011 0.000 1.065 57 I HN 0.276 nan 8.210 nan 0.000 0.418 58 R N 0.299 120.801 120.500 0.003 0.000 2.070 58 R HA -0.203 4.138 4.340 0.002 0.000 0.232 58 R C 2.326 178.613 176.300 -0.022 0.000 1.138 58 R CA 1.411 57.509 56.100 -0.003 0.000 0.936 58 R CB -0.868 29.441 30.300 0.014 0.000 0.839 58 R HN 0.200 nan 8.270 nan 0.000 0.429 59 L N 1.697 122.908 121.223 -0.021 0.000 1.997 59 L HA -0.243 4.098 4.340 0.002 0.000 0.216 59 L C 2.245 179.078 176.870 -0.061 0.000 1.074 59 L CA 1.833 56.649 54.840 -0.039 0.000 0.763 59 L CB -0.459 41.576 42.059 -0.039 0.000 0.890 59 L HN 0.065 nan 8.230 nan 0.000 0.434 60 R N -0.897 119.567 120.500 -0.060 0.000 2.105 60 R HA -0.149 4.192 4.340 0.002 0.000 0.239 60 R C 2.286 178.526 176.300 -0.101 0.000 1.135 60 R CA 1.723 57.774 56.100 -0.082 0.000 0.967 60 R CB -0.570 29.686 30.300 -0.073 0.000 0.861 60 R HN 0.409 nan 8.270 nan 0.000 0.442 61 L N -0.032 121.141 121.223 -0.084 0.000 2.201 61 L HA -0.134 4.207 4.340 0.002 0.000 0.212 61 L C 2.576 179.368 176.870 -0.130 0.000 1.105 61 L CA 1.070 55.851 54.840 -0.099 0.000 0.775 61 L CB -0.399 41.623 42.059 -0.061 0.000 0.913 61 L HN 0.226 nan 8.230 nan 0.000 0.440 62 A N 0.102 122.855 122.820 -0.111 0.000 1.872 62 A HA -0.117 4.204 4.320 0.002 0.000 0.214 62 A C 2.247 179.733 177.584 -0.164 0.000 1.187 62 A CA 0.801 52.765 52.037 -0.122 0.000 0.614 62 A CB -0.328 18.619 19.000 -0.087 0.000 0.826 62 A HN 0.283 nan 8.150 nan 0.000 0.442 63 R N -0.188 120.219 120.500 -0.155 0.000 2.316 63 R HA -0.084 4.257 4.340 0.002 0.000 0.232 63 R C 1.085 177.224 176.300 -0.268 0.000 1.137 63 R CA 1.648 57.640 56.100 -0.180 0.000 1.012 63 R CB -0.851 29.361 30.300 -0.145 0.000 0.859 63 R HN 0.527 nan 8.270 nan 0.000 0.474 64 T N -0.418 113.951 114.554 -0.308 0.000 2.999 64 T HA 0.239 4.590 4.350 0.002 0.000 0.247 64 T C 1.742 176.063 174.700 -0.632 0.000 1.012 64 T CA 0.497 62.304 62.100 -0.488 0.000 1.048 64 T CB 0.474 69.105 68.868 -0.395 0.000 1.020 64 T HN 0.302 nan 8.240 nan 0.000 0.478 65 A N 1.125 123.692 122.820 -0.421 0.000 1.911 65 A HA 0.240 4.561 4.320 0.002 0.000 0.212 65 A C 1.468 178.854 177.584 -0.329 0.000 1.189 65 A CA 0.506 52.321 52.037 -0.370 0.000 0.639 65 A CB -0.375 18.500 19.000 -0.209 0.000 0.839 65 A HN 0.443 nan 8.150 nan 0.000 0.449 69 A N -0.253 122.422 122.820 -0.241 0.000 1.840 69 A HA -0.076 4.245 4.320 0.002 0.000 0.214 69 A C 1.621 179.251 177.584 0.076 0.000 1.198 69 A CA 1.834 53.877 52.037 0.010 0.000 0.608 69 A CB -0.439 18.540 19.000 -0.035 0.000 0.839 69 A HN 0.405 nan 8.150 nan 0.000 0.443 70 D N -0.867 119.517 120.400 -0.027 0.000 2.228 70 D HA -0.189 4.452 4.640 0.002 0.000 0.203 70 D C 1.533 177.996 176.300 0.272 0.000 0.988 70 D CA 0.955 54.994 54.000 0.066 0.000 0.864 70 D CB -0.301 40.494 40.800 -0.009 0.000 0.928 70 D HN 0.673 nan 8.370 nan 0.000 0.469 71 W N 0.845 122.196 121.300 0.086 0.000 2.409 71 W HA -0.006 4.656 4.660 0.003 0.000 0.299 71 W C 2.521 179.244 176.519 0.339 0.000 1.203 71 W CA 0.099 57.571 57.345 0.212 0.000 1.298 71 W CB -1.194 28.370 29.460 0.173 0.000 1.127 71 W HN 0.047 nan 8.180 nan 0.000 0.528 72 Q N 0.078 120.267 119.800 0.648 0.000 2.224 72 Q HA -0.030 4.311 4.340 0.002 0.000 0.203 72 Q C 2.243 178.378 176.000 0.225 0.000 0.970 72 Q CA 2.012 58.050 55.803 0.392 0.000 0.865 72 Q CB -0.706 28.241 28.738 0.349 0.000 0.922 72 Q HN 0.159 nan 8.270 nan 0.000 0.445 73 G N -0.686 108.242 108.800 0.213 0.000 2.605 73 G HA2 -0.263 3.698 3.960 0.002 0.000 0.215 73 G HA3 -0.263 3.698 3.960 0.002 0.000 0.215 73 G C 1.408 176.385 174.900 0.129 0.000 1.279 73 G CA 1.640 46.823 45.100 0.139 0.000 0.831 73 G HN 0.525 nan 8.290 nan 0.000 0.560 74 T N 0.109 114.752 114.554 0.148 0.000 2.653 74 T HA 0.036 4.387 4.350 0.002 0.000 0.268 74 T C 1.657 176.420 174.700 0.104 0.000 1.035 74 T CA 1.274 63.446 62.100 0.120 0.000 1.154 74 T CB -1.139 67.810 68.868 0.135 0.000 0.862 74 T HN 0.549 nan 8.240 nan 0.000 0.441 75 G N 2.425 111.305 108.800 0.133 0.000 2.340 75 G HA2 0.337 4.298 3.960 0.002 0.000 0.245 75 G HA3 0.337 4.298 3.960 0.002 0.000 0.245 75 G C 0.087 175.029 174.900 0.070 0.000 1.294 75 G CA 0.069 45.226 45.100 0.096 0.000 0.896 75 G HN 0.672 nan 8.290 nan 0.000 0.522 76 D N -0.479 119.946 120.400 0.042 0.000 2.538 76 D HA 0.173 4.814 4.640 0.002 0.000 0.231 76 D C 0.726 177.033 176.300 0.011 0.000 1.229 76 D CA 0.079 54.096 54.000 0.027 0.000 0.828 76 D CB 0.116 40.931 40.800 0.024 0.000 1.035 76 D HN 0.448 nan 8.370 nan 0.000 0.495 77 S N -1.360 114.342 115.700 0.003 0.000 2.752 77 S HA 0.589 5.060 4.470 0.002 0.000 0.284 77 S C -2.458 172.120 174.600 -0.037 0.000 1.189 77 S CA -0.913 57.278 58.200 -0.014 0.000 0.835 77 S CB 2.033 65.228 63.200 -0.008 0.000 1.192 77 S HN -0.170 nan 8.310 nan 0.000 0.506 78 P HA 0.096 nan 4.420 nan 0.000 0.213 78 P C 1.499 178.743 177.300 -0.093 0.000 1.176 78 P CA 0.809 63.853 63.100 -0.094 0.000 0.894 78 P CB -0.049 31.606 31.700 -0.076 0.000 0.771 79 R N -0.006 120.463 120.500 -0.052 0.000 2.170 79 R HA -0.123 4.218 4.340 0.002 0.000 0.242 79 R C 2.210 178.504 176.300 -0.010 0.000 1.145 79 R CA 1.469 57.553 56.100 -0.027 0.000 0.984 79 R CB -0.731 29.575 30.300 0.010 0.000 0.869 79 R HN 0.113 nan 8.270 nan 0.000 0.455 80 A N 0.872 123.686 122.820 -0.009 0.000 1.855 80 A HA -0.162 4.159 4.320 0.002 0.000 0.215 80 A C 2.078 179.669 177.584 0.011 0.000 1.191 80 A CA 1.408 53.449 52.037 0.005 0.000 0.613 80 A CB -0.390 18.617 19.000 0.012 0.000 0.829 80 A HN 0.329 nan 8.150 nan 0.000 0.442 81 R N -0.402 120.111 120.500 0.021 0.000 2.152 81 R HA -0.011 4.330 4.340 0.002 0.000 0.232 81 R C 2.043 178.450 176.300 0.177 0.000 1.117 81 R CA 1.395 57.570 56.100 0.126 0.000 0.981 81 R CB -0.491 29.831 30.300 0.037 0.000 0.870 81 R HN 0.798 nan 8.270 nan 0.000 0.451 82 I N -1.387 119.190 120.570 0.011 0.000 3.030 82 I HA 0.079 4.250 4.170 0.002 0.000 0.270 82 I C 1.788 177.929 176.117 0.040 0.000 1.211 82 I CA 0.873 62.193 61.300 0.034 0.000 1.479 82 I CB 0.036 37.923 38.000 -0.189 0.000 1.105 82 I HN 0.007 nan 8.210 nan 0.000 0.447 83 A N 0.511 123.336 122.820 0.010 0.000 2.119 83 A HA -0.003 4.318 4.320 0.002 0.000 0.216 83 A C 2.271 179.784 177.584 -0.119 0.000 1.152 83 A CA 1.214 53.275 52.037 0.039 0.000 0.708 83 A CB -0.561 18.523 19.000 0.140 0.000 0.805 83 A HN 0.507 nan 8.150 nan 0.000 0.460 84 S N -0.783 114.742 115.700 -0.293 0.000 2.399 84 S HA -0.136 4.335 4.470 0.002 0.000 0.231 84 S C 1.571 175.382 174.600 -1.316 0.000 1.022 84 S CA 1.496 59.213 58.200 -0.804 0.000 0.983 84 S CB -0.438 62.146 63.200 -1.026 0.000 0.803 84 S HN 0.713 nan 8.310 nan 0.000 0.480 85 F N 2.146 121.484 119.950 -1.020 0.000 2.098 85 F HA 0.080 4.608 4.527 0.002 0.000 0.294 85 F C 1.839 177.494 175.800 -0.243 0.000 1.107 85 F CA 1.094 58.707 58.000 -0.644 0.000 1.234 85 F CB -0.324 38.676 39.000 0.001 0.000 1.002 85 F HN 0.052 nan 8.300 nan 0.000 0.472 86 I N 0.411 120.941 120.570 -0.067 0.000 2.423 86 I HA -0.269 3.902 4.170 0.002 0.000 0.254 86 I C 1.237 177.243 176.117 -0.185 0.000 1.151 86 I CA 1.425 62.633 61.300 -0.154 0.000 1.421 86 I CB -0.503 37.378 38.000 -0.199 0.000 1.079 86 I HN 0.220 nan 8.210 nan 0.000 0.431 87 D N 0.222 120.529 120.400 -0.154 0.000 2.360 87 D HA 0.110 4.751 4.640 0.002 0.000 0.210 87 D C 0.916 177.164 176.300 -0.088 0.000 1.047 87 D CA -0.054 53.904 54.000 -0.071 0.000 0.854 87 D CB 0.327 41.121 40.800 -0.011 0.000 0.936 87 D HN 0.086 nan 8.370 nan 0.000 0.514 93 R N 0.090 120.611 120.500 0.035 0.000 2.105 93 R HA 0.067 4.408 4.340 0.002 0.000 0.239 93 R C 1.805 178.124 176.300 0.033 0.000 1.135 93 R CA 1.714 57.831 56.100 0.028 0.000 0.967 93 R CB -0.286 30.026 30.300 0.019 0.000 0.861 93 R HN 0.060 nan 8.270 nan 0.000 0.442 94 A N 1.828 124.668 122.820 0.032 0.000 1.858 94 A HA -0.131 4.190 4.320 0.002 0.000 0.216 94 A C 2.077 179.664 177.584 0.004 0.000 1.190 94 A CA 1.585 53.631 52.037 0.016 0.000 0.617 94 A CB -0.382 18.629 19.000 0.018 0.000 0.827 94 A HN 0.342 nan 8.150 nan 0.000 0.443 95 K N -0.661 119.777 120.400 0.062 0.000 2.097 95 K HA -0.012 4.309 4.320 0.002 0.000 0.205 95 K C 1.822 178.500 176.600 0.130 0.000 1.050 95 K CA 1.341 57.701 56.287 0.122 0.000 0.938 95 K CB -0.329 32.334 32.500 0.271 0.000 0.718 95 K HN 0.545 nan 8.250 nan 0.000 0.442 96 I N 1.060 121.705 120.570 0.125 0.000 2.226 96 I HA -0.267 3.904 4.170 0.002 0.000 0.245 96 I C 2.515 178.660 176.117 0.047 0.000 1.100 96 I CA 1.585 62.953 61.300 0.113 0.000 1.374 96 I CB -0.561 37.482 38.000 0.073 0.000 1.057 96 I HN 0.294 nan 8.210 nan 0.000 0.413 97 T N -1.484 113.077 114.554 0.012 0.000 2.951 97 T HA -0.157 4.194 4.350 0.002 0.000 0.268 97 T C 1.942 176.586 174.700 -0.093 0.000 1.073 97 T CA 0.837 62.929 62.100 -0.014 0.000 1.134 97 T CB -0.191 68.692 68.868 0.025 0.000 0.884 97 T HN 0.329 nan 8.240 nan 0.000 0.479 98 R N -0.960 119.443 120.500 -0.163 0.000 2.105 98 R HA 0.154 4.495 4.340 0.002 0.000 0.214 98 R C 1.203 177.279 176.300 -0.373 0.000 1.091 98 R CA 0.524 56.418 56.100 -0.343 0.000 1.007 98 R CB 0.177 30.097 30.300 -0.633 0.000 0.912 98 R HN 0.419 nan 8.270 nan 0.000 0.450 99 Y N -0.385 119.868 120.300 -0.078 0.000 2.445 99 Y HA 0.405 4.957 4.550 0.003 0.000 0.247 99 Y C 0.848 176.751 175.900 0.005 0.000 1.129 99 Y CA 0.074 58.086 58.100 -0.147 0.000 1.251 99 Y CB 0.884 39.044 38.460 -0.500 0.000 1.176 99 Y HN 0.353 nan 8.280 nan 0.000 0.522 100 G N 0.250 109.156 108.800 0.177 0.000 2.782 100 G HA2 -0.294 3.667 3.960 0.002 0.000 0.228 100 G HA3 -0.294 3.667 3.960 0.002 0.000 0.228 100 G C -0.196 174.860 174.900 0.261 0.000 1.372 100 G CA -0.869 44.337 45.100 0.177 0.000 0.862 100 G HN 0.414 nan 8.290 nan 0.000 0.547 101 C N 2.686 122.077 119.300 0.153 0.000 2.662 101 C HA 0.496 4.957 4.460 0.002 0.000 0.420 101 C C 0.631 175.653 174.990 0.053 0.000 1.314 101 C CA -0.402 58.656 59.018 0.066 0.000 1.963 101 C CB 0.407 28.145 27.740 -0.003 0.000 2.686 101 C HN 0.699 nan 8.230 nan 0.000 0.609 102 P HA -0.115 nan 4.420 nan 0.000 0.214 102 P C 1.659 178.803 177.300 -0.260 0.000 1.162 102 P CA 1.841 64.630 63.100 -0.518 0.000 0.879 102 P CB -0.058 31.160 31.700 -0.802 0.000 0.786 103 V N 0.787 120.515 119.914 -0.310 0.000 2.244 103 V HA -0.143 3.978 4.120 0.002 0.000 0.244 103 V C 2.975 178.876 176.094 -0.323 0.000 1.042 103 V CA 2.581 64.626 62.300 -0.425 0.000 1.006 103 V CB -2.012 29.349 31.823 -0.769 0.000 0.641 103 V HN 0.164 nan 8.190 nan 0.000 0.446 104 G N 0.400 109.095 108.800 -0.174 0.000 2.476 104 G HA2 -0.334 3.627 3.960 0.002 0.000 0.218 104 G HA3 -0.334 3.627 3.960 0.002 0.000 0.218 104 G C 1.892 176.871 174.900 0.132 0.000 1.164 104 G CA 1.688 46.898 45.100 0.183 0.000 0.768 104 G HN 0.650 nan 8.290 nan 0.000 0.560 105 S N 0.173 115.929 115.700 0.094 0.000 2.419 105 S HA -0.033 4.438 4.470 0.002 0.000 0.233 105 S C 2.266 176.917 174.600 0.085 0.000 1.016 105 S CA 1.377 59.644 58.200 0.111 0.000 0.974 105 S CB -0.237 63.062 63.200 0.165 0.000 0.786 105 S HN 0.226 nan 8.310 nan 0.000 0.492 106 L N 1.423 122.675 121.223 0.049 0.000 2.068 106 L HA 0.160 4.501 4.340 0.002 0.000 0.204 106 L C 2.488 179.362 176.870 0.005 0.000 1.076 106 L CA 1.371 56.217 54.840 0.010 0.000 0.753 106 L CB -1.083 40.958 42.059 -0.031 0.000 0.910 106 L HN 0.451 nan 8.230 nan 0.000 0.439 107 C N -0.544 118.790 119.300 0.058 0.000 2.446 107 C HA -0.115 4.346 4.460 0.002 0.000 0.277 107 C C 2.813 177.865 174.990 0.103 0.000 1.275 107 C CA 1.234 60.324 59.018 0.119 0.000 1.727 107 C CB -1.475 26.454 27.740 0.314 0.000 2.010 107 C HN 0.751 nan 8.230 nan 0.000 0.486 108 T N -0.613 114.009 114.554 0.113 0.000 2.821 108 T HA -0.200 4.151 4.350 0.002 0.000 0.267 108 T C 1.637 176.369 174.700 0.054 0.000 1.046 108 T CA 1.666 63.814 62.100 0.079 0.000 1.139 108 T CB -0.421 68.495 68.868 0.080 0.000 0.871 108 T HN 0.696 nan 8.240 nan 0.000 0.454 109 E N 0.905 121.133 120.200 0.047 0.000 2.047 109 E HA -0.059 4.292 4.350 0.002 0.000 0.191 109 E C 2.216 178.826 176.600 0.018 0.000 0.987 109 E CA 0.903 57.325 56.400 0.036 0.000 0.799 109 E CB -0.223 29.501 29.700 0.040 0.000 0.752 109 E HN 0.547 nan 8.360 nan 0.000 0.449 110 L N 0.290 121.499 121.223 -0.023 0.000 2.141 110 L HA -0.125 4.216 4.340 0.002 0.000 0.209 110 L C 2.723 179.614 176.870 0.034 0.000 1.094 110 L CA 0.651 55.463 54.840 -0.046 0.000 0.763 110 L CB -0.352 41.639 42.059 -0.114 0.000 0.908 110 L HN 0.142 nan 8.230 nan 0.000 0.437 111 S N 0.006 115.730 115.700 0.039 0.000 2.355 111 S HA -0.202 4.269 4.470 0.002 0.000 0.222 111 S C 1.980 176.606 174.600 0.042 0.000 1.031 111 S CA 1.549 59.775 58.200 0.044 0.000 0.993 111 S CB 0.044 63.271 63.200 0.044 0.000 0.859 111 S HN 0.222 nan 8.310 nan 0.000 0.453 112 K N 1.459 121.883 120.400 0.041 0.000 1.991 112 K HA 0.019 4.340 4.320 0.002 0.000 0.212 112 K C 1.962 178.591 176.600 0.047 0.000 1.049 112 K CA 1.637 57.947 56.287 0.038 0.000 0.932 112 K CB -0.862 31.659 32.500 0.036 0.000 0.717 112 K HN 0.360 nan 8.250 nan 0.000 0.441 113 L N 0.049 121.310 121.223 0.064 0.000 2.197 113 L HA -0.225 4.116 4.340 0.002 0.000 0.215 113 L C 0.516 177.436 176.870 0.083 0.000 1.095 113 L CA 1.495 56.388 54.840 0.089 0.000 0.764 113 L CB -0.464 41.679 42.059 0.141 0.000 0.897 113 L HN 0.565 nan 8.230 nan 0.000 0.436 114 D N -1.358 119.087 120.400 0.075 0.000 2.914 114 D HA -0.224 4.417 4.640 0.002 0.000 0.226 114 D C 0.252 176.587 176.300 0.059 0.000 1.112 114 D CA 0.410 54.442 54.000 0.054 0.000 0.778 114 D CB -1.304 39.514 40.800 0.031 0.000 1.095 114 D HN 0.395 nan 8.370 nan 0.000 0.436 115 H N -0.210 118.851 119.070 -0.014 0.000 2.652 115 H HA 0.464 5.021 4.556 0.002 0.000 0.349 115 H C 1.429 176.735 175.328 -0.037 0.000 1.099 115 H CA 0.731 56.758 56.048 -0.035 0.000 1.417 115 H CB 1.360 31.064 29.762 -0.096 0.000 1.457 115 H HN 0.154 nan 8.280 nan 0.000 0.568 116 A N 4.249 126.820 122.820 -0.415 0.000 1.986 116 A HA -0.170 4.151 4.320 0.002 0.000 0.220 116 A C 2.116 179.711 177.584 0.019 0.000 1.171 116 A CA 1.776 53.700 52.037 -0.187 0.000 0.640 116 A CB -0.568 18.277 19.000 -0.257 0.000 0.811 116 A HN 0.738 nan 8.150 nan 0.000 0.451 117 A N -0.915 122.076 122.820 0.285 0.000 2.275 117 A HA 0.208 4.529 4.320 0.002 0.000 0.212 117 A C 1.798 179.435 177.584 0.089 0.000 1.201 117 A CA 1.124 53.275 52.037 0.190 0.000 0.843 117 A CB -0.307 18.786 19.000 0.156 0.000 0.873 117 A HN 0.586 nan 8.150 nan 0.000 0.492 118 Q N 0.561 120.418 119.800 0.095 0.000 2.152 118 Q HA -0.136 4.205 4.340 0.002 0.000 0.206 118 Q C 1.735 177.769 176.000 0.057 0.000 0.985 118 Q CA 2.604 58.439 55.803 0.053 0.000 0.863 118 Q CB -1.018 27.755 28.738 0.059 0.000 0.904 118 Q HN 0.424 nan 8.270 nan 0.000 0.422 119 G N 0.135 108.967 108.800 0.054 0.000 2.421 119 G HA2 -0.345 3.616 3.960 0.002 0.000 0.216 119 G HA3 -0.345 3.616 3.960 0.002 0.000 0.216 119 G C 1.345 176.277 174.900 0.053 0.000 1.171 119 G CA 0.739 45.871 45.100 0.053 0.000 0.775 119 G HN 0.520 nan 8.290 nan 0.000 0.543 120 Q N 0.052 119.876 119.800 0.041 0.000 2.061 120 Q HA -0.119 4.222 4.340 0.002 0.000 0.204 120 Q C 2.907 178.922 176.000 0.024 0.000 0.984 120 Q CA 1.655 57.476 55.803 0.030 0.000 0.846 120 Q CB -0.328 28.424 28.738 0.023 0.000 0.902 120 Q HN 0.424 nan 8.270 nan 0.000 0.421 121 A N 1.203 124.030 122.820 0.012 0.000 1.940 121 A HA -0.231 4.090 4.320 0.002 0.000 0.219 121 A C 1.833 179.444 177.584 0.046 0.000 1.176 121 A CA 1.690 53.725 52.037 -0.002 0.000 0.631 121 A CB -0.920 18.065 19.000 -0.025 0.000 0.814 121 A HN 0.583 nan 8.150 nan 0.000 0.446 122 N N -0.025 118.741 118.700 0.111 0.000 2.459 122 N HA -0.086 4.655 4.740 0.002 0.000 0.181 122 N C 1.692 177.326 175.510 0.207 0.000 1.046 122 N CA 0.931 54.117 53.050 0.228 0.000 0.904 122 N CB -0.226 38.377 38.487 0.192 0.000 0.964 122 N HN 0.420 nan 8.380 nan 0.000 0.444 123 G N 0.906 109.776 108.800 0.116 0.000 2.471 123 G HA2 -0.121 3.840 3.960 0.002 0.000 0.219 123 G HA3 -0.121 3.840 3.960 0.002 0.000 0.219 123 G C 1.634 176.587 174.900 0.089 0.000 1.125 123 G CA 0.110 45.267 45.100 0.096 0.000 0.775 123 G HN 0.223 nan 8.290 nan 0.000 0.548 124 L N -0.729 120.529 121.223 0.058 0.000 2.056 124 L HA 0.064 4.405 4.340 0.002 0.000 0.207 124 L C 2.565 179.548 176.870 0.188 0.000 1.078 124 L CA 0.707 55.573 54.840 0.045 0.000 0.749 124 L CB -0.391 41.635 42.059 -0.056 0.000 0.901 124 L HN 0.088 nan 8.230 nan 0.000 0.433 125 F N 0.180 120.244 119.950 0.190 0.000 2.069 125 F HA -0.274 4.253 4.527 0.001 0.000 0.298 125 F C 2.713 178.627 175.800 0.189 0.000 1.113 125 F CA 1.899 60.014 58.000 0.192 0.000 1.214 125 F CB -1.352 37.711 39.000 0.104 0.000 0.978 125 F HN -0.007 nan 8.300 nan 0.000 0.474 126 T N 1.122 115.873 114.554 0.328 0.000 2.699 126 T HA -0.242 4.109 4.350 0.002 0.000 0.268 126 T C 2.150 176.963 174.700 0.188 0.000 1.036 126 T CA 1.332 63.559 62.100 0.211 0.000 1.147 126 T CB -0.672 68.281 68.868 0.141 0.000 0.862 126 T HN 0.142 nan 8.240 nan 0.000 0.446 127 L N -0.302 121.011 121.223 0.151 0.000 1.908 127 L HA -0.142 4.199 4.340 0.002 0.000 0.227 127 L C 2.173 179.105 176.870 0.104 0.000 1.087 127 L CA 1.797 56.666 54.840 0.049 0.000 0.797 127 L CB -0.557 41.441 42.059 -0.102 0.000 0.893 127 L HN 0.196 nan 8.230 nan 0.000 0.432 128 F N -0.020 119.979 119.950 0.082 0.000 2.076 128 F HA -0.418 4.110 4.527 0.002 0.000 0.294 128 F C 2.813 178.711 175.800 0.164 0.000 1.078 128 F CA 2.304 60.380 58.000 0.127 0.000 1.247 128 F CB -0.705 38.405 39.000 0.184 0.000 0.984 128 F HN 0.203 nan 8.300 nan 0.000 0.491 129 R N 0.559 121.269 120.500 0.351 0.000 2.097 129 R HA -0.210 4.131 4.340 0.002 0.000 0.236 129 R C 1.848 178.279 176.300 0.218 0.000 1.135 129 R CA 2.309 58.556 56.100 0.244 0.000 0.934 129 R CB -0.622 29.803 30.300 0.208 0.000 0.846 129 R HN 0.188 nan 8.270 nan 0.000 0.431 130 D N -0.936 119.584 120.400 0.201 0.000 2.263 130 D HA -0.179 4.462 4.640 0.002 0.000 0.208 130 D C 1.340 177.755 176.300 0.191 0.000 0.971 130 D CA 0.895 54.994 54.000 0.165 0.000 0.867 130 D CB -0.249 40.630 40.800 0.132 0.000 0.929 130 D HN 0.415 nan 8.370 nan 0.000 0.492 131 W N 0.522 121.841 121.300 0.031 0.000 2.481 131 W HA 0.098 4.759 4.660 0.001 0.000 0.293 131 W C 1.870 178.389 176.519 -0.001 0.000 1.201 131 W CA 0.452 57.806 57.345 0.015 0.000 1.328 131 W CB -0.190 29.273 29.460 0.005 0.000 1.112 131 W HN -0.133 nan 8.180 nan 0.000 0.546 132 L N 0.423 121.805 121.223 0.266 0.000 2.275 132 L HA -0.185 4.156 4.340 0.002 0.000 0.215 132 L C 2.503 179.365 176.870 -0.014 0.000 1.119 132 L CA 1.327 56.164 54.840 -0.005 0.000 0.790 132 L CB -0.647 41.411 42.059 -0.001 0.000 0.919 132 L HN 0.104 nan 8.230 nan 0.000 0.443 133 Q N -0.100 119.769 119.800 0.116 0.000 2.172 133 Q HA -0.200 4.141 4.340 0.002 0.000 0.200 133 Q C 2.343 178.380 176.000 0.061 0.000 0.964 133 Q CA 1.029 56.930 55.803 0.164 0.000 0.855 133 Q CB 0.149 28.971 28.738 0.139 0.000 0.918 133 Q HN 0.354 nan 8.270 nan 0.000 0.444 134 R N -0.349 120.114 120.500 -0.063 0.000 2.062 134 R HA -0.136 4.205 4.340 0.002 0.000 0.229 134 R C 2.051 178.229 176.300 -0.202 0.000 1.128 134 R CA 1.245 57.263 56.100 -0.137 0.000 0.960 134 R CB 0.026 30.195 30.300 -0.218 0.000 0.855 134 R HN 0.242 nan 8.270 nan 0.000 0.432 135 Q N 0.133 119.710 119.800 -0.373 0.000 2.077 135 Q HA -0.204 4.137 4.340 0.002 0.000 0.206 135 Q C 2.047 177.899 176.000 -0.247 0.000 0.989 135 Q CA 1.653 57.209 55.803 -0.411 0.000 0.853 135 Q CB -0.535 27.846 28.738 -0.595 0.000 0.907 135 Q HN 0.324 nan 8.270 nan 0.000 0.418 136 F N 0.779 120.682 119.950 -0.079 0.000 2.102 136 F HA -0.144 4.384 4.527 0.001 0.000 0.298 136 F C 2.482 178.255 175.800 -0.045 0.000 1.105 136 F CA 0.732 58.709 58.000 -0.040 0.000 1.239 136 F CB -1.191 37.806 39.000 -0.004 0.000 0.991 136 F HN 0.075 nan 8.300 nan 0.000 0.474 137 A N 0.231 123.135 122.820 0.139 0.000 1.852 137 A HA -0.281 4.040 4.320 0.002 0.000 0.217 137 A C 2.163 179.760 177.584 0.022 0.000 1.215 137 A CA 2.233 54.305 52.037 0.059 0.000 0.641 137 A CB -1.129 17.884 19.000 0.021 0.000 0.838 137 A HN 0.458 nan 8.150 nan 0.000 0.450 138 E N -0.664 119.522 120.200 -0.022 0.000 2.204 138 E HA -0.083 4.268 4.350 0.002 0.000 0.195 138 E C 2.172 178.756 176.600 -0.026 0.000 0.990 138 E CA 0.826 57.202 56.400 -0.040 0.000 0.821 138 E CB -0.248 29.402 29.700 -0.083 0.000 0.750 138 E HN 0.639 nan 8.360 nan 0.000 0.477 139 A N -0.034 122.778 122.820 -0.012 0.000 1.970 139 A HA 0.135 4.456 4.320 0.002 0.000 0.216 139 A C 1.914 179.516 177.584 0.030 0.000 1.170 139 A CA 1.544 53.584 52.037 0.005 0.000 0.645 139 A CB 0.183 19.188 19.000 0.009 0.000 0.816 139 A HN 0.385 nan 8.150 nan 0.000 0.447 140 G N -3.025 105.803 108.800 0.048 0.000 3.847 140 G HA2 0.025 3.986 3.960 0.002 0.000 0.189 140 G HA3 0.025 3.986 3.960 0.002 0.000 0.189 140 G C 0.088 175.000 174.900 0.020 0.000 0.907 140 G CA 0.432 45.548 45.100 0.027 0.000 0.893 140 G HN 0.599 nan 8.290 nan 0.000 0.379 141 C N 3.535 122.858 119.300 0.038 0.000 2.288 141 C HA 0.623 5.084 4.460 0.002 0.000 0.328 141 C C 2.118 177.123 174.990 0.025 0.000 1.071 141 C CA 0.621 59.640 59.018 0.001 0.000 1.594 141 C CB -1.087 26.619 27.740 -0.057 0.000 1.700 141 C HN 0.444 nan 8.230 nan 0.000 0.436 142 T N 1.411 115.980 114.554 0.025 0.000 2.759 142 T HA -0.152 4.199 4.350 0.002 0.000 0.269 142 T C 1.802 176.510 174.700 0.014 0.000 1.042 142 T CA 2.266 64.382 62.100 0.027 0.000 1.140 142 T CB -0.043 68.833 68.868 0.014 0.000 0.864 142 T HN 0.732 nan 8.240 nan 0.000 0.455 143 T N 0.946 115.498 114.554 -0.003 0.000 2.985 143 T HA 0.009 4.360 4.350 0.002 0.000 0.266 143 T C 1.812 176.499 174.700 -0.021 0.000 1.076 143 T CA 0.867 62.961 62.100 -0.010 0.000 1.135 143 T CB -0.053 68.806 68.868 -0.015 0.000 0.890 143 T HN 0.231 nan 8.240 nan 0.000 0.480 144 E N 0.768 120.942 120.200 -0.043 0.000 2.476 144 E HA 0.408 4.759 4.350 0.002 0.000 0.199 144 E C 1.965 178.507 176.600 -0.097 0.000 1.021 144 E CA 0.309 56.665 56.400 -0.074 0.000 0.907 144 E CB -0.352 29.281 29.700 -0.112 0.000 0.974 144 E HN 0.315 nan 8.360 nan 0.000 0.489 145 A N 1.744 124.537 122.820 -0.045 0.000 1.915 145 A HA -0.183 4.138 4.320 0.002 0.000 0.220 145 A C -0.342 177.268 177.584 0.043 0.000 1.198 145 A CA 1.912 53.962 52.037 0.021 0.000 0.647 145 A CB -1.702 17.398 19.000 0.167 0.000 0.825 145 A HN 0.289 nan 8.150 nan 0.000 0.456 146 P HA -0.145 nan 4.420 nan 0.000 0.215 146 P C 1.688 179.015 177.300 0.044 0.000 1.157 146 P CA 2.164 65.298 63.100 0.057 0.000 0.874 146 P CB -0.137 31.587 31.700 0.039 0.000 0.790 147 A N -1.167 121.656 122.820 0.006 0.000 1.970 147 A HA -0.045 4.276 4.320 0.002 0.000 0.216 147 A C 2.142 179.745 177.584 0.032 0.000 1.170 147 A CA 0.926 52.971 52.037 0.014 0.000 0.645 147 A CB -1.428 17.568 19.000 -0.006 0.000 0.816 147 A HN 0.098 nan 8.150 nan 0.000 0.447 148 L N -0.520 120.672 121.223 -0.052 0.000 2.201 148 L HA -0.005 4.336 4.340 0.002 0.000 0.212 148 L C 1.940 178.878 176.870 0.113 0.000 1.105 148 L CA 0.261 55.053 54.840 -0.079 0.000 0.775 148 L CB -0.762 40.872 42.059 -0.709 0.000 0.913 148 L HN 0.433 nan 8.230 nan 0.000 0.440 152 L N 1.143 122.255 121.223 -0.184 0.000 1.989 152 L HA -0.003 4.338 4.340 0.002 0.000 0.211 152 L C 2.044 178.869 176.870 -0.075 0.000 1.071 152 L CA 2.020 56.738 54.840 -0.203 0.000 0.749 152 L CB -1.015 41.126 42.059 0.136 0.000 0.890 152 L HN 0.480 nan 8.230 nan 0.000 0.431 153 L N 0.033 121.261 121.223 0.009 0.000 2.034 153 L HA -0.287 4.054 4.340 0.002 0.000 0.217 153 L C 2.561 179.452 176.870 0.034 0.000 1.077 153 L CA 2.318 57.208 54.840 0.084 0.000 0.769 153 L CB -1.389 40.715 42.059 0.075 0.000 0.890 153 L HN 0.420 nan 8.230 nan 0.000 0.435 154 A N -1.334 121.438 122.820 -0.081 0.000 1.898 154 A HA -0.176 4.145 4.320 0.002 0.000 0.216 154 A C 2.319 179.812 177.584 -0.151 0.000 1.181 154 A CA 1.266 53.231 52.037 -0.119 0.000 0.620 154 A CB -0.439 18.481 19.000 -0.133 0.000 0.819 154 A HN 0.379 nan 8.150 nan 0.000 0.442 155 R N 0.587 120.909 120.500 -0.297 0.000 2.112 155 R HA -0.183 4.158 4.340 0.002 0.000 0.242 155 R C 2.666 178.893 176.300 -0.121 0.000 1.137 155 R CA 2.048 57.973 56.100 -0.292 0.000 0.944 155 R CB -1.278 28.752 30.300 -0.452 0.000 0.857 155 R HN 0.741 nan 8.270 nan 0.000 0.435 156 S N 0.509 116.183 115.700 -0.044 0.000 2.399 156 S HA -0.120 4.351 4.470 0.002 0.000 0.231 156 S C 1.821 176.426 174.600 0.008 0.000 1.022 156 S CA 0.760 58.958 58.200 -0.005 0.000 0.983 156 S CB -0.004 63.245 63.200 0.083 0.000 0.803 156 S HN 0.225 nan 8.310 nan 0.000 0.480 157 Q N 0.990 120.812 119.800 0.037 0.000 2.187 157 Q HA 0.147 4.488 4.340 0.002 0.000 0.199 157 Q C 2.420 178.454 176.000 0.057 0.000 0.957 157 Q CA 1.395 57.237 55.803 0.066 0.000 0.857 157 Q CB -1.143 27.647 28.738 0.087 0.000 0.929 157 Q HN 0.703 nan 8.270 nan 0.000 0.453 158 G N 0.896 109.718 108.800 0.037 0.000 2.402 158 G HA2 -0.149 3.812 3.960 0.002 0.000 0.216 158 G HA3 -0.149 3.812 3.960 0.002 0.000 0.216 158 G C 1.565 176.558 174.900 0.154 0.000 1.162 158 G CA 1.089 46.232 45.100 0.072 0.000 0.777 158 G HN 0.429 nan 8.290 nan 0.000 0.539 159 A N 1.400 124.284 122.820 0.108 0.000 1.865 159 A HA 0.213 4.534 4.320 0.002 0.000 0.217 159 A C 2.838 180.522 177.584 0.168 0.000 1.191 159 A CA 2.495 54.606 52.037 0.124 0.000 0.623 159 A CB -0.980 17.965 19.000 -0.092 0.000 0.826 159 A HN 0.838 nan 8.150 nan 0.000 0.444 160 A N -1.264 121.606 122.820 0.084 0.000 1.972 160 A HA -0.056 4.265 4.320 0.002 0.000 0.219 160 A C 2.279 179.922 177.584 0.099 0.000 1.169 160 A CA 2.283 54.368 52.037 0.080 0.000 0.635 160 A CB -1.158 17.869 19.000 0.046 0.000 0.810 160 A HN 0.463 nan 8.150 nan 0.000 0.446 161 T N 0.263 114.879 114.554 0.103 0.000 2.668 161 T HA -0.059 4.292 4.350 0.002 0.000 0.262 161 T C 1.841 176.591 174.700 0.084 0.000 1.045 161 T CA 1.419 63.567 62.100 0.080 0.000 1.152 161 T CB -0.355 68.555 68.868 0.069 0.000 0.864 161 T HN 0.344 nan 8.240 nan 0.000 0.419 162 L N 0.687 121.994 121.223 0.141 0.000 2.093 162 L HA -0.066 4.275 4.340 0.002 0.000 0.208 162 L C 3.007 179.991 176.870 0.191 0.000 1.085 162 L CA 0.981 55.908 54.840 0.144 0.000 0.755 162 L CB -0.636 41.423 42.059 0.000 0.000 0.904 162 L HN 0.261 nan 8.230 nan 0.000 0.435 163 A N -0.307 122.671 122.820 0.263 0.000 1.892 163 A HA -0.327 3.994 4.320 0.002 0.000 0.218 163 A C 2.259 179.894 177.584 0.084 0.000 1.188 163 A CA 2.232 54.409 52.037 0.234 0.000 0.631 163 A CB -0.656 18.470 19.000 0.210 0.000 0.822 163 A HN 0.549 nan 8.150 nan 0.000 0.447 164 Q N -0.506 119.302 119.800 0.015 0.000 2.123 164 Q HA -0.130 4.211 4.340 0.002 0.000 0.199 164 Q C 2.230 178.057 176.000 -0.289 0.000 0.966 164 Q CA 1.915 57.649 55.803 -0.115 0.000 0.845 164 Q CB -0.214 28.489 28.738 -0.059 0.000 0.907 164 Q HN 0.659 nan 8.270 nan 0.000 0.439 165 S N -0.615 114.973 115.700 -0.187 0.000 2.362 165 S HA -0.050 4.421 4.470 0.002 0.000 0.221 165 S C 1.397 175.809 174.600 -0.313 0.000 1.032 165 S CA 0.470 58.503 58.200 -0.278 0.000 0.973 165 S CB -0.343 62.713 63.200 -0.239 0.000 0.849 165 S HN 0.476 nan 8.310 nan 0.000 0.465 166 F N 2.282 122.164 119.950 -0.112 0.000 2.802 166 F HA 0.289 4.819 4.527 0.004 0.000 0.300 166 F C 0.749 176.585 175.800 0.060 0.000 1.168 166 F CA 0.528 58.507 58.000 -0.035 0.000 1.433 166 F CB -0.426 38.530 39.000 -0.074 0.000 1.115 166 F HN 0.332 nan 8.300 nan 0.000 0.582 167 H N 0.214 119.348 119.070 0.107 0.000 2.604 167 H HA -0.220 4.337 4.556 0.001 0.000 0.321 167 H C -0.522 174.862 175.328 0.093 0.000 1.132 167 H CA 0.791 56.877 56.048 0.063 0.000 1.129 167 H CB -1.156 28.620 29.762 0.024 0.000 1.526 167 H HN 0.239 nan 8.280 nan 0.000 0.415 168 D N 0.502 121.014 120.400 0.187 0.000 2.389 168 D HA 0.155 4.796 4.640 0.002 0.000 0.256 168 D C 1.025 177.423 176.300 0.163 0.000 1.239 168 D CA -0.329 53.774 54.000 0.173 0.000 0.925 168 D CB 0.593 41.495 40.800 0.170 0.000 1.145 168 D HN 0.449 nan 8.370 nan 0.000 0.542 169 E N 1.662 121.931 120.200 0.115 0.000 2.152 169 E HA -0.056 4.295 4.350 0.002 0.000 0.192 169 E C 1.781 178.429 176.600 0.079 0.000 0.983 169 E CA 0.665 57.115 56.400 0.084 0.000 0.818 169 E CB 0.254 29.988 29.700 0.056 0.000 0.758 169 E HN 0.634 nan 8.360 nan 0.000 0.467 170 G N 1.075 109.928 108.800 0.087 0.000 2.491 170 G HA2 -0.320 3.641 3.960 0.002 0.000 0.218 170 G HA3 -0.320 3.641 3.960 0.002 0.000 0.218 170 G C 1.328 176.285 174.900 0.096 0.000 1.180 170 G CA 0.824 45.969 45.100 0.075 0.000 0.774 170 G HN 0.334 nan 8.290 nan 0.000 0.562 171 F N 0.857 120.803 119.950 -0.007 0.000 2.126 171 F HA -0.060 4.466 4.527 -0.000 0.000 0.299 171 F C 2.341 178.139 175.800 -0.003 0.000 1.096 171 F CA 1.110 59.101 58.000 -0.016 0.000 1.255 171 F CB -0.463 38.522 39.000 -0.025 0.000 0.997 171 F HN 0.091 nan 8.300 nan 0.000 0.479 172 L N 0.935 122.130 121.223 -0.046 0.000 2.043 172 L HA -0.243 4.098 4.340 0.002 0.000 0.212 172 L C 2.577 179.338 176.870 -0.182 0.000 1.075 172 L CA 1.791 56.544 54.840 -0.145 0.000 0.752 172 L CB -0.963 41.084 42.059 -0.020 0.000 0.891 172 L HN 0.126 nan 8.230 nan 0.000 0.432 173 R N -1.272 119.169 120.500 -0.099 0.000 2.073 173 R HA -0.156 4.185 4.340 0.002 0.000 0.234 173 R C 2.457 178.691 176.300 -0.110 0.000 1.134 173 R CA 1.483 57.540 56.100 -0.073 0.000 0.952 173 R CB -0.629 29.657 30.300 -0.024 0.000 0.850 173 R HN 0.567 nan 8.270 nan 0.000 0.433 174 S N 0.989 116.599 115.700 -0.150 0.000 2.369 174 S HA -0.222 4.249 4.470 0.002 0.000 0.225 174 S C 1.853 176.306 174.600 -0.245 0.000 1.043 174 S CA 1.487 59.591 58.200 -0.161 0.000 1.074 174 S CB -0.164 62.956 63.200 -0.132 0.000 0.962 174 S HN 0.224 nan 8.310 nan 0.000 0.433 175 E N 0.641 120.535 120.200 -0.510 0.000 2.038 175 E HA -0.081 4.270 4.350 0.002 0.000 0.195 175 E C 2.345 178.819 176.600 -0.210 0.000 1.000 175 E CA 1.391 57.523 56.400 -0.446 0.000 0.803 175 E CB -1.004 28.287 29.700 -0.682 0.000 0.750 175 E HN 0.491 nan 8.360 nan 0.000 0.448 176 V N 1.444 121.260 119.914 -0.163 0.000 2.568 176 V HA -0.258 3.863 4.120 0.002 0.000 0.253 176 V C 2.348 178.481 176.094 0.065 0.000 1.072 176 V CA 1.595 63.857 62.300 -0.062 0.000 1.084 176 V CB -0.809 31.000 31.823 -0.023 0.000 0.676 176 V HN 0.249 nan 8.190 nan 0.000 0.469 177 A N -0.716 122.131 122.820 0.045 0.000 1.898 177 A HA -0.166 4.155 4.320 0.002 0.000 0.216 177 A C 1.551 179.196 177.584 0.102 0.000 1.181 177 A CA 1.316 53.409 52.037 0.093 0.000 0.620 177 A CB -0.378 18.643 19.000 0.035 0.000 0.819 177 A HN 0.568 nan 8.150 nan 0.000 0.442 181 R N 0.793 121.449 120.500 0.260 0.000 2.112 181 R HA -0.205 4.136 4.340 0.002 0.000 0.242 181 R C 2.117 178.541 176.300 0.206 0.000 1.137 181 R CA 2.455 58.667 56.100 0.188 0.000 0.944 181 R CB -0.388 30.005 30.300 0.154 0.000 0.857 181 R HN 0.255 nan 8.270 nan 0.000 0.435 182 W N 1.140 122.485 121.300 0.076 0.000 2.338 182 W HA -0.215 4.446 4.660 0.000 0.000 0.304 182 W C 1.736 178.307 176.519 0.086 0.000 1.212 182 W CA 1.145 58.536 57.345 0.076 0.000 1.264 182 W CB -0.352 29.165 29.460 0.096 0.000 1.142 182 W HN 0.096 nan 8.180 nan 0.000 0.512 183 L N 1.111 122.503 121.223 0.281 0.000 2.549 183 L HA -0.115 4.226 4.340 0.002 0.000 0.229 183 L C 1.525 178.388 176.870 -0.012 0.000 1.158 183 L CA 1.929 56.826 54.840 0.094 0.000 0.842 183 L CB -0.686 41.545 42.059 0.287 0.000 0.952 183 L HN -0.097 nan 8.230 nan 0.000 0.452 184 D N -0.406 119.992 120.400 -0.004 0.000 2.144 184 D HA -0.053 4.588 4.640 0.002 0.000 0.207 184 D C 1.266 177.506 176.300 -0.100 0.000 0.970 184 D CA 0.984 54.971 54.000 -0.021 0.000 0.853 184 D CB -0.151 40.660 40.800 0.019 0.000 1.007 184 D HN 0.413 nan 8.370 nan 0.000 0.469 185 N N 0.467 119.078 118.700 -0.148 0.000 2.567 185 N HA -0.030 4.711 4.740 0.002 0.000 0.195 185 N C 0.734 176.076 175.510 -0.281 0.000 1.242 185 N CA 0.466 53.410 53.050 -0.176 0.000 0.884 185 N CB 0.556 38.959 38.487 -0.141 0.000 1.007 185 N HN 0.154 nan 8.380 nan 0.000 0.450 186 T N 0.145 114.495 114.554 -0.339 0.000 3.151 186 T HA 0.216 4.567 4.350 0.002 0.000 0.239 186 T C 1.065 175.638 174.700 -0.212 0.000 0.979 186 T CA -0.164 61.689 62.100 -0.412 0.000 1.194 186 T CB 0.623 69.067 68.868 -0.707 0.000 0.982 186 T HN -0.017 nan 8.240 nan 0.000 0.428 187 L N 2.349 123.498 121.223 -0.124 0.000 2.472 187 L HA 0.316 4.657 4.340 0.002 0.000 0.260 187 L C -1.855 174.991 176.870 -0.041 0.000 1.209 187 L CA -1.554 53.263 54.840 -0.039 0.000 0.817 187 L CB -0.228 41.839 42.059 0.013 0.000 1.106 187 L HN 0.205 nan 8.230 nan 0.000 0.479 190 T N 0.000 114.550 114.554 -0.007 0.000 3.816 190 T HA 0.000 4.351 4.350 0.002 0.000 0.228 190 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 190 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 190 T HN 0.000 nan 8.240 nan 0.000 0.658