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 1e35_1_B DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 0.000 176.115 176.094 0.036 0.000 1.182 16 V CA 0.000 62.319 62.300 0.031 0.000 1.235 16 V CB 0.000 31.828 31.823 0.008 0.000 1.184 17 V N 3.282 123.221 119.914 0.041 0.000 2.607 17 V HA 0.697 4.817 4.120 -0.001 0.000 0.289 17 V C 1.379 177.498 176.094 0.043 0.000 1.053 17 V CA 1.007 63.331 62.300 0.040 0.000 0.996 17 V CB 1.288 33.134 31.823 0.039 0.000 0.995 17 V HN 1.637 nan 8.190 nan 0.000 0.476 18 G N 3.301 112.127 108.800 0.043 0.000 2.179 18 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.257 18 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.257 18 G C 0.453 175.391 174.900 0.063 0.000 1.010 18 G CA 0.176 45.306 45.100 0.050 0.000 0.736 18 G HN 1.329 nan 8.290 nan 0.000 0.513 19 G N -1.224 107.611 108.800 0.058 0.000 2.557 19 G HA2 0.894 4.854 3.960 -0.001 0.000 0.302 19 G HA3 0.894 4.854 3.960 -0.001 0.000 0.302 19 G C 0.161 175.103 174.900 0.071 0.000 1.311 19 G CA 0.504 45.646 45.100 0.071 0.000 1.030 19 G HN 1.305 nan 8.290 nan 0.000 0.509 20 T N -2.608 111.996 114.554 0.084 0.000 2.916 20 T HA 0.553 4.902 4.350 -0.001 0.000 0.292 20 T C -0.434 174.306 174.700 0.065 0.000 1.055 20 T CA -0.732 61.414 62.100 0.077 0.000 1.009 20 T CB 2.251 71.175 68.868 0.094 0.000 1.118 20 T HN 0.580 nan 8.240 nan 0.000 0.497 21 E N 0.849 121.086 120.200 0.063 0.000 2.324 21 E HA 0.453 4.803 4.350 -0.001 0.000 0.271 21 E C 0.173 176.839 176.600 0.110 0.000 1.028 21 E CA -0.735 55.709 56.400 0.074 0.000 0.890 21 E CB 0.469 30.227 29.700 0.098 0.000 1.004 21 E HN 0.858 nan 8.360 nan 0.000 0.431 22 A N 4.607 127.513 122.820 0.143 0.000 2.407 22 A HA 0.111 4.430 4.320 -0.001 0.000 0.248 22 A C -0.063 177.611 177.584 0.150 0.000 1.082 22 A CA -0.353 51.792 52.037 0.180 0.000 0.785 22 A CB 0.419 19.606 19.000 0.312 0.000 1.020 22 A HN 0.792 nan 8.150 nan 0.000 0.489 23 Q N 0.182 119.979 119.800 -0.005 0.000 2.395 23 Q HA 0.112 4.452 4.340 -0.001 0.000 0.271 23 Q C 1.197 177.141 176.000 -0.093 0.000 1.026 23 Q CA 0.330 56.084 55.803 -0.083 0.000 0.900 23 Q CB 0.506 29.151 28.738 -0.154 0.000 1.266 23 Q HN 0.798 nan 8.270 nan 0.000 0.430 24 R N 1.372 121.744 120.500 -0.213 0.000 2.285 24 R HA -0.117 4.223 4.340 -0.001 0.000 0.213 24 R C 0.505 176.839 176.300 0.057 0.000 1.068 24 R CA 1.506 57.511 56.100 -0.158 0.000 1.004 24 R CB -0.189 29.889 30.300 -0.370 0.000 0.873 24 R HN 0.585 nan 8.270 nan 0.000 0.467 25 N N -0.144 118.522 118.700 -0.056 0.000 2.204 25 N HA 0.082 4.821 4.740 -0.001 0.000 0.219 25 N C 0.321 175.670 175.510 -0.269 0.000 1.151 25 N CA -0.182 52.792 53.050 -0.126 0.000 0.867 25 N CB 0.651 39.010 38.487 -0.213 0.000 1.043 25 N HN 0.010 nan 8.380 nan 0.000 0.516 26 S N -0.185 115.275 115.700 -0.401 0.000 2.387 26 S HA 0.038 4.508 4.470 -0.001 0.000 0.226 26 S C -0.293 173.690 174.600 -1.029 0.000 1.026 26 S CA 0.676 58.344 58.200 -0.887 0.000 0.972 26 S CB -0.140 62.287 63.200 -1.287 0.000 0.814 26 S HN 0.588 nan 8.310 nan 0.000 0.477 27 W N 1.739 122.934 121.300 -0.176 0.000 2.104 27 W HA 0.378 5.038 4.660 -0.001 0.000 0.291 27 W C -2.231 174.276 176.519 -0.019 0.000 0.936 27 W CA -1.567 55.668 57.345 -0.183 0.000 1.856 27 W CB 0.525 29.836 29.460 -0.247 0.000 2.036 27 W HN 0.071 nan 8.180 nan 0.000 0.393 28 P HA -0.164 nan 4.420 nan 0.000 0.230 28 P C 1.466 178.867 177.300 0.169 0.000 1.158 28 P CA 1.546 64.725 63.100 0.132 0.000 0.769 28 P CB 0.267 31.990 31.700 0.038 0.000 0.807 29 S N -1.826 113.999 115.700 0.210 0.000 2.528 29 S HA -0.018 4.451 4.470 -0.001 0.000 0.219 29 S C 1.145 175.881 174.600 0.226 0.000 0.985 29 S CA -0.253 58.071 58.200 0.206 0.000 0.914 29 S CB -0.757 62.572 63.200 0.216 0.000 0.776 29 S HN 0.056 nan 8.310 nan 0.000 0.526 30 Q N 1.842 121.808 119.800 0.277 0.000 2.337 30 Q HA 0.471 4.811 4.340 -0.001 0.000 0.270 30 Q C -0.336 175.839 176.000 0.291 0.000 1.002 30 Q CA -0.204 55.754 55.803 0.258 0.000 0.888 30 Q CB 0.360 29.230 28.738 0.219 0.000 1.222 30 Q HN 0.616 nan 8.270 nan 0.000 0.400 31 I N -0.382 120.362 120.570 0.291 0.000 3.170 31 I HA 0.709 4.878 4.170 -0.001 0.000 0.312 31 I C -0.694 175.645 176.117 0.369 0.000 1.085 31 I CA -0.873 60.591 61.300 0.273 0.000 0.999 31 I CB 2.225 40.308 38.000 0.139 0.000 1.233 31 I HN 0.452 nan 8.210 nan 0.000 0.467 32 S N 2.567 118.359 115.700 0.154 0.000 2.456 32 S HA 0.692 5.162 4.470 -0.001 0.000 0.316 32 S C -0.982 173.605 174.600 -0.023 0.000 1.089 32 S CA -0.569 57.666 58.200 0.060 0.000 1.101 32 S CB 0.649 63.667 63.200 -0.304 0.000 0.995 32 S HN 0.752 nan 8.310 nan 0.000 0.468 33 L N 5.733 126.917 121.223 -0.065 0.000 2.257 33 L HA 0.568 4.908 4.340 -0.001 0.000 0.290 33 L C -0.469 176.332 176.870 -0.116 0.000 1.044 33 L CA 0.380 55.178 54.840 -0.071 0.000 0.810 33 L CB 1.007 43.041 42.059 -0.042 0.000 1.193 33 L HN 0.766 nan 8.230 nan 0.000 0.425 34 Q N 3.958 123.752 119.800 -0.010 0.000 2.433 34 Q HA 0.501 4.841 4.340 -0.001 0.000 0.279 34 Q C -1.503 174.670 176.000 0.288 0.000 1.105 34 Q CA -0.733 55.107 55.803 0.062 0.000 0.815 34 Q CB 2.543 31.313 28.738 0.054 0.000 1.403 34 Q HN 0.692 nan 8.270 nan 0.000 0.435 35 Y N -2.293 118.167 120.300 0.268 0.000 2.914 35 Y HA 0.406 4.955 4.550 -0.001 0.000 0.315 35 Y C 1.278 177.242 175.900 0.107 0.000 1.345 35 Y CA -0.529 57.714 58.100 0.238 0.000 1.121 35 Y CB -0.056 38.455 38.460 0.085 0.000 1.363 35 Y HN 0.646 nan 8.280 nan 0.000 0.566 36 S N -0.348 115.264 115.700 -0.146 0.000 2.523 36 S HA -0.133 4.337 4.470 -0.001 0.000 0.264 36 S C 0.529 175.029 174.600 -0.167 0.000 0.978 36 S CA 0.870 58.986 58.200 -0.139 0.000 0.963 36 S CB -1.620 61.534 63.200 -0.078 0.000 0.737 36 S HN 0.965 nan 8.310 nan 0.000 0.528 37 S N -1.227 114.344 115.700 -0.214 0.000 2.823 37 S HA 0.792 5.262 4.470 -0.001 0.000 0.316 37 S C -1.245 173.126 174.600 -0.382 0.000 1.116 37 S CA -1.242 56.852 58.200 -0.176 0.000 0.911 37 S CB 0.302 63.465 63.200 -0.061 0.000 1.276 37 S HN 0.474 nan 8.310 nan 0.000 0.565 38 W N -0.162 121.057 121.300 -0.134 0.000 2.736 38 W HA 0.763 5.424 4.660 0.001 0.000 0.335 38 W C -0.259 176.106 176.519 -0.256 0.000 1.059 38 W CA -0.545 56.689 57.345 -0.186 0.000 1.226 38 W CB 2.163 31.547 29.460 -0.126 0.000 1.416 38 W HN 0.963 nan 8.180 nan 0.000 0.505 39 A N 1.721 124.401 122.820 -0.233 0.000 2.355 39 A HA 0.492 4.812 4.320 -0.001 0.000 0.317 39 A C -1.385 176.068 177.584 -0.220 0.000 1.094 39 A CA -0.804 51.047 52.037 -0.311 0.000 0.764 39 A CB 0.594 19.238 19.000 -0.593 0.000 1.230 39 A HN 0.771 nan 8.150 nan 0.000 0.448 40 H N 0.874 119.863 119.070 -0.135 0.000 2.815 40 H HA 0.384 4.939 4.556 -0.001 0.000 0.350 40 H C 0.894 176.254 175.328 0.054 0.000 1.080 40 H CA 1.730 57.737 56.048 -0.068 0.000 1.433 40 H CB 1.141 30.832 29.762 -0.118 0.000 1.432 40 H HN 0.575 nan 8.280 nan 0.000 0.592 41 T N 2.710 117.019 114.554 -0.409 0.000 3.010 41 T HA 0.249 4.598 4.350 -0.001 0.000 0.253 41 T C -0.537 174.045 174.700 -0.197 0.000 0.939 41 T CA 0.437 62.497 62.100 -0.067 0.000 0.910 41 T CB 0.127 69.130 68.868 0.225 0.000 1.226 41 T HN 0.611 nan 8.240 nan 0.000 0.508 42 c N -0.072 118.245 118.600 -0.473 0.000 3.321 42 c HA 0.773 5.343 4.570 -0.001 0.000 0.329 42 c C 0.811 174.878 174.090 -0.038 0.000 1.394 42 c CA -0.870 55.377 56.329 -0.137 0.000 1.291 42 c CB 1.208 43.668 42.510 -0.083 0.000 1.606 42 c HN 0.557 nan 8.230 nan 0.000 0.463 43 G N -0.201 108.689 108.800 0.151 0.000 2.532 43 G HA2 0.783 4.742 3.960 -0.001 0.000 0.291 43 G HA3 0.783 4.742 3.960 -0.001 0.000 0.291 43 G C -0.226 174.744 174.900 0.116 0.000 1.349 43 G CA 0.224 45.471 45.100 0.245 0.000 1.038 43 G HN 1.514 nan 8.290 nan 0.000 0.518 44 G N -2.560 106.321 108.800 0.134 0.000 2.466 44 G HA2 0.506 4.465 3.960 -0.001 0.000 0.291 44 G HA3 0.506 4.465 3.960 -0.001 0.000 0.291 44 G C -1.358 173.606 174.900 0.106 0.000 1.460 44 G CA -0.417 44.735 45.100 0.086 0.000 0.791 44 G HN 0.670 nan 8.290 nan 0.000 0.505 45 T N 0.908 115.515 114.554 0.088 0.000 2.809 45 T HA 0.458 4.807 4.350 -0.001 0.000 0.284 45 T C -0.336 174.430 174.700 0.111 0.000 0.992 45 T CA -0.353 61.807 62.100 0.099 0.000 0.957 45 T CB 1.540 70.450 68.868 0.069 0.000 0.942 45 T HN 0.575 nan 8.240 nan 0.000 0.439 46 L N 5.650 126.947 121.223 0.123 0.000 2.418 46 L HA 0.380 4.719 4.340 -0.001 0.000 0.274 46 L C 0.809 177.750 176.870 0.117 0.000 1.135 46 L CA 0.382 55.293 54.840 0.118 0.000 0.870 46 L CB -0.080 42.044 42.059 0.109 0.000 1.154 46 L HN 0.782 nan 8.230 nan 0.000 0.462 47 I N 0.603 121.250 120.570 0.128 0.000 4.312 47 I HA 0.422 4.592 4.170 -0.001 0.000 0.324 47 I C 0.464 176.647 176.117 0.111 0.000 1.298 47 I CA -0.263 61.099 61.300 0.104 0.000 1.231 47 I CB 0.059 38.104 38.000 0.075 0.000 1.152 47 I HN 0.378 nan 8.210 nan 0.000 0.421 48 R N 1.113 121.716 120.500 0.170 0.000 2.855 48 R HA 0.414 4.754 4.340 -0.001 0.000 0.266 48 R C 0.184 176.570 176.300 0.144 0.000 1.034 48 R CA -0.632 55.575 56.100 0.178 0.000 0.944 48 R CB 0.890 31.375 30.300 0.308 0.000 1.219 48 R HN 0.066 nan 8.270 nan 0.000 0.474 49 Q N 0.807 120.669 119.800 0.104 0.000 2.364 49 Q HA -0.118 4.221 4.340 -0.001 0.000 0.209 49 Q C 0.469 176.486 176.000 0.028 0.000 0.977 49 Q CA 1.474 57.312 55.803 0.059 0.000 0.885 49 Q CB 0.159 28.920 28.738 0.039 0.000 0.941 49 Q HN 0.418 nan 8.270 nan 0.000 0.464 50 N N -1.857 116.859 118.700 0.027 0.000 2.299 50 N HA 0.041 4.780 4.740 -0.001 0.000 0.246 50 N C -1.348 174.013 175.510 -0.248 0.000 1.254 50 N CA -0.146 52.828 53.050 -0.127 0.000 0.879 50 N CB -0.008 38.356 38.487 -0.205 0.000 1.214 50 N HN 0.043 nan 8.380 nan 0.000 0.510 51 W N 0.137 121.434 121.300 -0.005 0.000 2.998 51 W HA 0.638 5.297 4.660 -0.001 0.000 0.335 51 W C -0.940 175.582 176.519 0.004 0.000 1.110 51 W CA -0.756 56.584 57.345 -0.008 0.000 1.230 51 W CB 2.080 31.528 29.460 -0.020 0.000 1.405 51 W HN -0.320 nan 8.180 nan 0.000 0.493 52 V N 4.405 124.490 119.914 0.286 0.000 2.604 52 V HA 0.429 4.548 4.120 -0.001 0.000 0.305 52 V C -0.279 175.924 176.094 0.182 0.000 1.043 52 V CA -1.160 61.249 62.300 0.182 0.000 0.888 52 V CB 1.914 33.802 31.823 0.109 0.000 0.995 52 V HN 0.595 nan 8.190 nan 0.000 0.429 53 M N 4.284 123.962 119.600 0.130 0.000 2.144 53 M HA 0.585 5.064 4.480 -0.001 0.000 0.356 53 M C -0.260 176.074 176.300 0.057 0.000 1.217 53 M CA 0.561 55.921 55.300 0.100 0.000 1.087 53 M CB 1.215 33.861 32.600 0.077 0.000 1.609 53 M HN 0.843 nan 8.290 nan 0.000 0.467 54 T N 2.809 117.377 114.554 0.024 0.000 2.681 54 T HA 0.801 5.150 4.350 -0.001 0.000 0.296 54 T C -1.469 173.154 174.700 -0.128 0.000 1.157 54 T CA -0.480 61.595 62.100 -0.040 0.000 1.025 54 T CB 1.347 70.192 68.868 -0.038 0.000 1.441 54 T HN 0.811 nan 8.240 nan 0.000 0.504 55 A N 0.563 123.241 122.820 -0.236 0.000 2.316 55 A HA 0.719 5.039 4.320 -0.001 0.000 0.284 55 A C 1.547 178.841 177.584 -0.484 0.000 1.115 55 A CA 0.261 52.060 52.037 -0.397 0.000 0.812 55 A CB 0.186 18.825 19.000 -0.603 0.000 1.064 55 A HN 1.218 nan 8.150 nan 0.000 0.489 56 A N 1.049 123.486 122.820 -0.637 0.000 1.940 56 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 56 A C 1.830 178.992 177.584 -0.704 0.000 1.176 56 A CA 1.902 53.473 52.037 -0.777 0.000 0.631 56 A CB -1.130 16.978 19.000 -1.487 0.000 0.814 56 A HN 1.118 nan 8.150 nan 0.000 0.446 57 H N -1.703 116.943 119.070 -0.707 0.000 2.518 57 H HA -0.106 4.450 4.556 -0.001 0.000 0.289 57 H C 1.818 177.104 175.328 -0.070 0.000 1.051 57 H CA 1.436 57.370 56.048 -0.190 0.000 1.280 57 H CB -0.696 29.064 29.762 -0.003 0.000 1.380 57 H HN 0.432 nan 8.280 nan 0.000 0.566 58 c N 1.485 119.842 118.600 -0.406 0.000 2.446 58 c HA 0.009 4.578 4.570 -0.001 0.000 0.279 58 c C 2.265 176.316 174.090 -0.065 0.000 1.366 58 c CA 0.710 56.924 56.329 -0.192 0.000 1.763 58 c CB -0.545 41.822 42.510 -0.239 0.000 1.929 58 c HN 0.661 nan 8.230 nan 0.000 0.509 59 V N -2.866 117.005 119.914 -0.072 0.000 2.982 59 V HA 0.315 4.434 4.120 -0.001 0.000 0.368 59 V C 0.620 176.738 176.094 0.039 0.000 1.350 59 V CA 0.397 62.691 62.300 -0.009 0.000 1.251 59 V CB -0.554 31.265 31.823 -0.008 0.000 1.284 59 V HN 0.164 nan 8.190 nan 0.000 0.533 60 D N 2.029 122.475 120.400 0.076 0.000 2.194 60 D HA 0.122 4.761 4.640 -0.001 0.000 0.204 60 D C 1.552 177.903 176.300 0.085 0.000 0.964 60 D CA 1.374 55.460 54.000 0.144 0.000 0.846 60 D CB 0.246 41.183 40.800 0.228 0.000 0.962 60 D HN 0.709 nan 8.370 nan 0.000 0.490 61 R N 1.509 122.031 120.500 0.038 0.000 2.441 61 R HA 0.195 4.535 4.340 -0.001 0.000 0.284 61 R C 0.409 176.708 176.300 -0.002 0.000 1.070 61 R CA -0.227 55.871 56.100 -0.004 0.000 1.047 61 R CB -0.334 29.927 30.300 -0.065 0.000 1.016 61 R HN 0.027 nan 8.270 nan 0.000 0.477 62 E N 2.851 123.050 120.200 -0.002 0.000 2.346 62 E HA 0.142 4.491 4.350 -0.001 0.000 0.317 62 E C -0.387 176.212 176.600 -0.002 0.000 1.404 62 E CA 0.071 56.476 56.400 0.009 0.000 1.534 62 E CB -0.575 29.131 29.700 0.010 0.000 1.309 62 E HN 0.481 nan 8.360 nan 0.000 0.499 63 L N -0.195 121.027 121.223 -0.001 0.000 2.335 63 L HA 0.402 4.742 4.340 -0.001 0.000 0.268 63 L C 0.912 177.823 176.870 0.069 0.000 1.016 63 L CA -0.793 54.052 54.840 0.008 0.000 0.805 63 L CB 1.287 43.323 42.059 -0.038 0.000 1.311 63 L HN -0.034 nan 8.230 nan 0.000 0.456 64 T N 0.217 114.831 114.554 0.100 0.000 2.862 64 T HA 0.663 5.012 4.350 -0.001 0.000 0.276 64 T C -0.485 174.392 174.700 0.295 0.000 0.974 64 T CA -0.532 61.659 62.100 0.152 0.000 0.966 64 T CB 1.153 70.079 68.868 0.097 0.000 1.072 64 T HN 0.712 nan 8.240 nan 0.000 0.538 65 R N -1.522 119.034 120.500 0.093 0.000 2.753 65 R HA 0.620 4.959 4.340 -0.001 0.000 0.272 65 R C -2.419 173.809 176.300 -0.120 0.000 1.034 65 R CA -0.887 55.117 56.100 -0.159 0.000 0.869 65 R CB 0.491 30.419 30.300 -0.621 0.000 1.264 65 R HN 0.386 nan 8.270 nan 0.000 0.481 66 V N 1.607 121.447 119.914 -0.123 0.000 2.581 66 V HA 0.568 4.688 4.120 -0.001 0.000 0.303 66 V C -0.672 175.341 176.094 -0.135 0.000 1.041 66 V CA -0.709 61.537 62.300 -0.090 0.000 0.907 66 V CB 2.050 33.844 31.823 -0.049 0.000 0.994 66 V HN 0.543 nan 8.190 nan 0.000 0.442 67 V N 5.363 125.193 119.914 -0.140 0.000 2.407 67 V HA 0.527 4.647 4.120 -0.001 0.000 0.291 67 V C -0.167 175.839 176.094 -0.147 0.000 1.018 67 V CA -0.620 61.534 62.300 -0.244 0.000 0.842 67 V CB 1.706 33.342 31.823 -0.312 0.000 0.996 67 V HN 0.726 nan 8.190 nan 0.000 0.426 68 V N 1.639 121.459 119.914 -0.158 0.000 2.850 68 V HA 0.993 5.112 4.120 -0.001 0.000 0.315 68 V C 0.981 177.045 176.094 -0.051 0.000 1.064 68 V CA 0.106 62.383 62.300 -0.038 0.000 0.979 68 V CB 1.180 32.998 31.823 -0.008 0.000 1.039 68 V HN 1.591 nan 8.190 nan 0.000 0.452 69 G N 1.292 110.131 108.800 0.064 0.000 2.198 69 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.260 69 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.260 69 G C -0.056 174.866 174.900 0.037 0.000 1.025 69 G CA 0.686 45.835 45.100 0.082 0.000 0.769 69 G HN 1.417 nan 8.290 nan 0.000 0.507 70 E N -1.012 119.256 120.200 0.113 0.000 2.249 70 E HA 0.660 5.010 4.350 -0.001 0.000 0.280 70 E C 0.755 177.624 176.600 0.448 0.000 1.016 70 E CA -0.597 55.891 56.400 0.148 0.000 0.830 70 E CB 0.813 30.501 29.700 -0.021 0.000 1.081 70 E HN 0.436 nan 8.360 nan 0.000 0.395 71 H N 2.603 121.837 119.070 0.273 0.000 2.089 71 H HA 0.327 4.882 4.556 -0.001 0.000 0.206 71 H C -0.575 174.999 175.328 0.409 0.000 0.872 71 H CA -0.053 56.202 56.048 0.345 0.000 0.979 71 H CB 0.523 30.378 29.762 0.155 0.000 1.266 71 H HN 0.396 nan 8.280 nan 0.000 0.389 72 N N 1.280 120.097 118.700 0.194 0.000 2.443 72 N HA 0.113 4.852 4.740 -0.001 0.000 0.269 72 N C 0.594 176.107 175.510 0.004 0.000 0.985 72 N CA -0.112 52.998 53.050 0.100 0.000 0.921 72 N CB 1.334 39.890 38.487 0.115 0.000 1.195 72 N HN 0.392 nan 8.380 nan 0.000 0.492 73 L N 3.031 124.189 121.223 -0.108 0.000 2.131 73 L HA -0.094 4.246 4.340 -0.001 0.000 0.210 73 L C 0.694 177.515 176.870 -0.081 0.000 1.092 73 L CA 1.178 55.887 54.840 -0.219 0.000 0.759 73 L CB -0.127 41.731 42.059 -0.335 0.000 0.903 73 L HN 0.525 nan 8.230 nan 0.000 0.435 74 N N -1.083 117.599 118.700 -0.031 0.000 2.235 74 N HA 0.109 4.849 4.740 -0.001 0.000 0.209 74 N C -0.310 175.208 175.510 0.013 0.000 1.122 74 N CA -0.018 53.029 53.050 -0.005 0.000 0.845 74 N CB 0.578 39.067 38.487 0.003 0.000 1.004 74 N HN 0.288 nan 8.380 nan 0.000 0.499 75 Q N -0.074 119.739 119.800 0.022 0.000 2.418 75 Q HA 0.247 4.587 4.340 -0.001 0.000 0.282 75 Q C -1.501 174.522 176.000 0.038 0.000 1.044 75 Q CA -0.933 54.889 55.803 0.031 0.000 0.813 75 Q CB 1.778 30.540 28.738 0.040 0.000 1.428 75 Q HN 0.110 nan 8.270 nan 0.000 0.402 76 N N 0.565 119.286 118.700 0.034 0.000 2.475 76 N HA 0.049 4.788 4.740 -0.001 0.000 0.267 76 N C -0.278 175.246 175.510 0.024 0.000 1.169 76 N CA 0.617 53.691 53.050 0.039 0.000 0.947 76 N CB 0.597 39.104 38.487 0.033 0.000 1.061 76 N HN 0.524 nan 8.380 nan 0.000 0.466 77 N N 2.309 121.016 118.700 0.012 0.000 2.392 77 N HA 0.166 4.905 4.740 -0.001 0.000 0.177 77 N C 0.780 176.244 175.510 -0.077 0.000 1.066 77 N CA 0.549 53.586 53.050 -0.023 0.000 0.895 77 N CB 0.369 38.842 38.487 -0.024 0.000 0.988 77 N HN 0.772 nan 8.380 nan 0.000 0.457 78 G N 0.036 108.803 108.800 -0.056 0.000 2.143 78 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.249 78 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.249 78 G C 0.798 175.626 174.900 -0.120 0.000 0.981 78 G CA 1.041 46.101 45.100 -0.067 0.000 0.665 78 G HN 0.473 nan 8.290 nan 0.000 0.528 79 T N -2.747 111.702 114.554 -0.174 0.000 3.041 79 T HA 0.437 4.786 4.350 -0.001 0.000 0.276 79 T C 0.381 174.989 174.700 -0.153 0.000 0.948 79 T CA 0.571 62.529 62.100 -0.237 0.000 0.885 79 T CB 0.817 69.327 68.868 -0.597 0.000 1.175 79 T HN 0.331 nan 8.240 nan 0.000 0.529 80 E N 2.164 122.264 120.200 -0.167 0.000 2.383 80 E HA 0.471 4.820 4.350 -0.001 0.000 0.264 80 E C -0.361 176.040 176.600 -0.332 0.000 1.050 80 E CA 0.019 56.235 56.400 -0.308 0.000 0.896 80 E CB 0.505 29.895 29.700 -0.518 0.000 0.982 80 E HN 0.492 nan 8.360 nan 0.000 0.424 81 Q N 1.534 121.100 119.800 -0.391 0.000 2.337 81 Q HA 0.420 4.760 4.340 -0.001 0.000 0.270 81 Q C -1.286 174.458 176.000 -0.427 0.000 1.043 81 Q CA -0.699 54.944 55.803 -0.267 0.000 0.794 81 Q CB 1.589 30.262 28.738 -0.108 0.000 1.281 81 Q HN 0.497 nan 8.270 nan 0.000 0.446 82 Y N 0.712 120.944 120.300 -0.113 0.000 2.328 82 Y HA 0.584 5.133 4.550 -0.001 0.000 0.337 82 Y C -0.323 175.476 175.900 -0.169 0.000 0.966 82 Y CA -0.877 57.114 58.100 -0.182 0.000 1.136 82 Y CB 1.689 40.008 38.460 -0.235 0.000 1.170 82 Y HN 0.368 nan 8.280 nan 0.000 0.470 83 V N 2.917 122.791 119.914 -0.067 0.000 2.841 83 V HA 0.844 4.963 4.120 -0.001 0.000 0.310 83 V C 0.034 176.070 176.094 -0.097 0.000 1.090 83 V CA -0.581 61.677 62.300 -0.071 0.000 0.930 83 V CB 1.918 33.702 31.823 -0.065 0.000 1.014 83 V HN 0.874 nan 8.190 nan 0.000 0.425 84 G N 3.565 112.322 108.800 -0.071 0.000 2.572 84 G HA2 0.483 4.442 3.960 -0.001 0.000 0.261 84 G HA3 0.483 4.442 3.960 -0.001 0.000 0.261 84 G C -0.670 174.201 174.900 -0.048 0.000 1.197 84 G CA -0.350 44.722 45.100 -0.046 0.000 0.870 84 G HN 0.882 nan 8.290 nan 0.000 0.548 85 V N 0.840 120.742 119.914 -0.020 0.000 2.370 85 V HA 0.207 4.326 4.120 -0.001 0.000 0.279 85 V C 1.022 177.097 176.094 -0.032 0.000 1.029 85 V CA -0.197 62.084 62.300 -0.032 0.000 0.870 85 V CB 1.187 33.012 31.823 0.003 0.000 0.984 85 V HN 0.997 nan 8.190 nan 0.000 0.451 86 Q N 4.585 124.338 119.800 -0.079 0.000 2.349 86 Q HA 0.217 4.556 4.340 -0.001 0.000 0.209 86 Q C 0.670 176.631 176.000 -0.066 0.000 0.920 86 Q CA 0.608 56.367 55.803 -0.073 0.000 0.901 86 Q CB 0.617 29.287 28.738 -0.113 0.000 1.021 86 Q HN 0.641 nan 8.270 nan 0.000 0.519 87 K N 0.583 120.928 120.400 -0.092 0.000 2.525 87 K HA 0.426 4.745 4.320 -0.001 0.000 0.254 87 K C -1.765 174.840 176.600 0.009 0.000 0.934 87 K CA -0.564 55.700 56.287 -0.039 0.000 0.802 87 K CB 1.673 34.133 32.500 -0.067 0.000 1.295 87 K HN 0.128 nan 8.250 nan 0.000 0.433 88 I N 3.878 124.487 120.570 0.065 0.000 2.418 88 I HA 0.297 4.466 4.170 -0.001 0.000 0.287 88 I C -0.786 175.419 176.117 0.147 0.000 1.008 88 I CA -1.167 60.197 61.300 0.106 0.000 1.104 88 I CB 2.022 40.071 38.000 0.083 0.000 1.264 88 I HN 0.195 nan 8.210 nan 0.000 0.438 89 V N 7.091 127.130 119.914 0.208 0.000 2.326 89 V HA 0.296 4.415 4.120 -0.001 0.000 0.281 89 V C 0.041 176.322 176.094 0.311 0.000 1.015 89 V CA -0.726 61.712 62.300 0.229 0.000 0.823 89 V CB 1.707 33.645 31.823 0.191 0.000 1.009 89 V HN 0.540 nan 8.190 nan 0.000 0.436 90 V N 3.756 123.830 119.914 0.267 0.000 2.716 90 V HA 0.512 4.632 4.120 -0.001 0.000 0.304 90 V C 0.460 176.741 176.094 0.312 0.000 1.053 90 V CA -0.521 61.928 62.300 0.248 0.000 0.984 90 V CB 1.482 33.387 31.823 0.137 0.000 1.021 90 V HN 0.908 nan 8.190 nan 0.000 0.467 91 H N 5.993 125.066 119.070 0.006 0.000 3.094 91 H HA 0.128 4.684 4.556 -0.001 0.000 0.320 91 H C -1.841 173.505 175.328 0.030 0.000 1.000 91 H CA -0.383 55.504 56.048 -0.269 0.000 1.413 91 H CB 1.704 31.129 29.762 -0.562 0.000 1.405 91 H HN 0.590 nan 8.280 nan 0.000 0.586 92 P HA -0.159 nan 4.420 nan 0.000 0.221 92 P C 0.624 177.996 177.300 0.119 0.000 1.145 92 P CA 1.150 64.218 63.100 -0.054 0.000 0.795 92 P CB 0.029 31.602 31.700 -0.213 0.000 0.775 93 Y N -2.680 117.672 120.300 0.087 0.000 2.482 93 Y HA 0.091 4.641 4.550 -0.001 0.000 0.270 93 Y C 1.118 176.985 175.900 -0.056 0.000 1.152 93 Y CA -1.419 56.557 58.100 -0.207 0.000 1.292 93 Y CB -0.875 36.961 38.460 -1.039 0.000 1.070 93 Y HN 0.080 nan 8.280 nan 0.000 0.528 94 W N 2.825 124.228 121.300 0.172 0.000 2.231 94 W HA 0.073 4.732 4.660 -0.001 0.000 0.341 94 W C -0.509 176.073 176.519 0.105 0.000 1.298 94 W CA 0.341 57.784 57.345 0.164 0.000 1.266 94 W CB 0.600 30.140 29.460 0.133 0.000 1.172 94 W HN 0.087 nan 8.180 nan 0.000 0.568 95 N N 3.298 121.395 118.700 -1.005 0.000 2.480 95 N HA 0.134 4.874 4.740 -0.001 0.000 0.289 95 N C 0.550 175.226 175.510 -1.391 0.000 1.073 95 N CA -0.244 52.267 53.050 -0.899 0.000 0.885 95 N CB 1.445 39.657 38.487 -0.458 0.000 1.421 95 N HN 0.365 nan 8.380 nan 0.000 0.503 96 T N 0.931 114.929 114.554 -0.927 0.000 2.721 96 T HA -0.154 4.196 4.350 -0.001 0.000 0.268 96 T C 0.557 175.070 174.700 -0.311 0.000 1.038 96 T CA 1.467 63.316 62.100 -0.419 0.000 1.145 96 T CB -0.091 68.728 68.868 -0.081 0.000 0.858 96 T HN 0.507 nan 8.240 nan 0.000 0.459 97 D N 0.669 120.892 120.400 -0.295 0.000 2.363 97 D HA 0.129 4.768 4.640 -0.001 0.000 0.220 97 D C 0.776 176.938 176.300 -0.230 0.000 0.994 97 D CA 0.584 54.461 54.000 -0.206 0.000 0.890 97 D CB 0.082 40.785 40.800 -0.163 0.000 0.906 97 D HN 0.394 nan 8.370 nan 0.000 0.530 98 D N -2.269 117.930 120.400 -0.335 0.000 3.076 98 D HA 0.534 5.173 4.640 -0.001 0.000 0.301 98 D C 0.192 176.314 176.300 -0.296 0.000 1.260 98 D CA 0.290 54.128 54.000 -0.270 0.000 1.027 98 D CB 1.174 41.844 40.800 -0.216 0.000 1.370 98 D HN -0.143 nan 8.370 nan 0.000 0.602 99 A N -1.363 121.416 122.820 -0.068 0.000 3.688 99 A HA 0.239 4.558 4.320 -0.001 0.000 0.233 99 A C 1.417 178.968 177.584 -0.055 0.000 0.905 99 A CA 1.429 53.449 52.037 -0.028 0.000 1.744 99 A CB -2.220 16.775 19.000 -0.008 0.000 0.863 99 A HN 1.956 nan 8.150 nan 0.000 0.743 100 G N -2.579 106.234 108.800 0.023 0.000 2.512 100 G HA2 0.231 4.191 3.960 -0.001 0.000 0.210 100 G HA3 0.231 4.191 3.960 -0.001 0.000 0.210 100 G C 0.379 175.359 174.900 0.133 0.000 1.295 100 G CA 0.654 45.725 45.100 -0.049 0.000 0.934 100 G HN 1.913 nan 8.290 nan 0.000 0.554 101 Y N -1.375 119.008 120.300 0.138 0.000 4.409 101 Y HA -0.158 4.391 4.550 -0.001 0.000 0.228 101 Y C 0.850 176.736 175.900 -0.024 0.000 1.108 101 Y CA 0.976 59.056 58.100 -0.034 0.000 1.955 101 Y CB -1.866 36.635 38.460 0.068 0.000 1.615 101 Y HN 0.753 nan 8.280 nan 0.000 0.665 102 D N 1.642 122.044 120.400 0.003 0.000 2.508 102 D HA 0.498 5.137 4.640 -0.001 0.000 0.224 102 D C -0.044 176.003 176.300 -0.421 0.000 1.171 102 D CA 0.415 54.211 54.000 -0.341 0.000 1.006 102 D CB -0.318 40.393 40.800 -0.148 0.000 1.073 102 D HN 0.459 nan 8.370 nan 0.000 0.513 103 I N 0.946 121.239 120.570 -0.462 0.000 2.842 103 I HA 0.623 4.792 4.170 -0.001 0.000 0.297 103 I C -1.997 174.001 176.117 -0.200 0.000 1.380 103 I CA -0.546 60.534 61.300 -0.367 0.000 1.018 103 I CB 1.720 39.398 38.000 -0.536 0.000 1.311 103 I HN 0.264 nan 8.210 nan 0.000 0.439 104 A N 7.144 129.961 122.820 -0.005 0.000 2.589 104 A HA 0.756 5.075 4.320 -0.001 0.000 0.296 104 A C -2.160 175.562 177.584 0.229 0.000 1.062 104 A CA -0.506 51.633 52.037 0.169 0.000 0.686 104 A CB 1.679 20.689 19.000 0.016 0.000 1.282 104 A HN 0.592 nan 8.150 nan 0.000 0.404 105 L N 2.086 123.489 121.223 0.300 0.000 2.322 105 L HA 0.569 4.908 4.340 -0.001 0.000 0.281 105 L C -0.974 176.122 176.870 0.377 0.000 1.014 105 L CA -0.581 54.431 54.840 0.286 0.000 0.815 105 L CB 1.585 43.699 42.059 0.092 0.000 1.247 105 L HN 0.626 nan 8.230 nan 0.000 0.421 106 L N 3.691 125.122 121.223 0.347 0.000 2.305 106 L HA 0.550 4.890 4.340 -0.001 0.000 0.284 106 L C -0.042 176.809 176.870 -0.030 0.000 1.013 106 L CA -0.523 54.415 54.840 0.163 0.000 0.819 106 L CB 1.579 43.681 42.059 0.073 0.000 1.227 106 L HN 0.566 nan 8.230 nan 0.000 0.417 107 R N 3.528 123.753 120.500 -0.457 0.000 2.265 107 R HA 0.538 4.878 4.340 -0.001 0.000 0.314 107 R C -0.722 175.280 176.300 -0.497 0.000 1.053 107 R CA -0.498 54.960 56.100 -1.070 0.000 0.931 107 R CB 0.737 30.242 30.300 -1.325 0.000 1.024 107 R HN 0.607 nan 8.270 nan 0.000 0.457 108 L N 3.607 124.571 121.223 -0.431 0.000 2.418 108 L HA 0.266 4.605 4.340 -0.001 0.000 0.265 108 L C 1.397 178.145 176.870 -0.204 0.000 1.143 108 L CA -0.313 54.390 54.840 -0.229 0.000 0.809 108 L CB 1.321 43.285 42.059 -0.160 0.000 1.124 108 L HN 0.831 nan 8.230 nan 0.000 0.456 109 A N 1.720 124.461 122.820 -0.131 0.000 2.014 109 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 109 A C 0.728 178.259 177.584 -0.088 0.000 1.163 109 A CA 1.038 53.015 52.037 -0.101 0.000 0.652 109 A CB -0.055 18.908 19.000 -0.062 0.000 0.808 109 A HN 0.755 nan 8.150 nan 0.000 0.449 110 Q N -1.006 118.744 119.800 -0.083 0.000 2.413 110 Q HA 0.552 4.892 4.340 -0.001 0.000 0.276 110 Q C -0.742 175.216 176.000 -0.069 0.000 1.099 110 Q CA -0.279 55.486 55.803 -0.064 0.000 0.814 110 Q CB 2.010 30.723 28.738 -0.041 0.000 1.379 110 Q HN 0.176 nan 8.270 nan 0.000 0.436 111 S N 0.439 116.107 115.700 -0.053 0.000 2.531 111 S HA 0.281 4.751 4.470 -0.001 0.000 0.279 111 S C -0.322 174.264 174.600 -0.023 0.000 1.305 111 S CA -0.483 57.694 58.200 -0.038 0.000 1.058 111 S CB 0.669 63.857 63.200 -0.020 0.000 0.899 111 S HN 0.439 nan 8.310 nan 0.000 0.493 112 V N 3.870 123.774 119.914 -0.015 0.000 2.904 112 V HA 0.332 4.451 4.120 -0.001 0.000 0.305 112 V C 0.421 176.518 176.094 0.005 0.000 1.067 112 V CA -0.174 62.121 62.300 -0.008 0.000 1.044 112 V CB 1.804 33.623 31.823 -0.006 0.000 1.050 112 V HN 0.920 nan 8.190 nan 0.000 0.475 113 T N 6.588 121.147 114.554 0.007 0.000 2.845 113 T HA 0.489 4.838 4.350 -0.001 0.000 0.288 113 T C -0.243 174.471 174.700 0.023 0.000 0.980 113 T CA -0.147 61.962 62.100 0.014 0.000 1.071 113 T CB 0.647 69.524 68.868 0.014 0.000 0.941 113 T HN 0.450 nan 8.240 nan 0.000 0.487 114 L N 4.284 125.520 121.223 0.022 0.000 2.357 114 L HA 0.574 4.914 4.340 -0.001 0.000 0.273 114 L C 0.474 177.354 176.870 0.016 0.000 1.080 114 L CA -0.658 54.196 54.840 0.023 0.000 0.803 114 L CB 0.604 42.675 42.059 0.019 0.000 1.174 114 L HN 0.816 nan 8.230 nan 0.000 0.443 115 N N -1.341 117.364 118.700 0.008 0.000 3.517 115 N HA 0.080 4.820 4.740 -0.001 0.000 0.329 115 N C 0.186 175.633 175.510 -0.106 0.000 1.569 115 N CA -0.191 52.845 53.050 -0.023 0.000 0.852 115 N CB 0.270 38.775 38.487 0.031 0.000 1.955 115 N HN 0.318 nan 8.380 nan 0.000 0.555 116 S N -1.970 113.570 115.700 -0.267 0.000 2.474 116 S HA -0.065 4.405 4.470 -0.001 0.000 0.235 116 S C 0.602 174.906 174.600 -0.492 0.000 0.997 116 S CA 0.715 58.654 58.200 -0.434 0.000 0.949 116 S CB -0.786 62.060 63.200 -0.590 0.000 0.766 116 S HN 0.539 nan 8.310 nan 0.000 0.517 117 Y N 0.952 121.244 120.300 -0.013 0.000 2.462 117 Y HA 0.493 5.043 4.550 -0.001 0.000 0.261 117 Y C 0.326 176.242 175.900 0.027 0.000 1.146 117 Y CA -0.580 57.522 58.100 0.004 0.000 1.283 117 Y CB 0.441 38.905 38.460 0.007 0.000 1.090 117 Y HN 0.108 nan 8.280 nan 0.000 0.526 118 V N 2.007 121.990 119.914 0.115 0.000 2.439 118 V HA 0.384 4.503 4.120 -0.001 0.000 0.277 118 V C -0.643 175.485 176.094 0.058 0.000 1.008 118 V CA -0.735 61.622 62.300 0.095 0.000 0.846 118 V CB 1.024 32.897 31.823 0.083 0.000 1.031 118 V HN 0.005 nan 8.190 nan 0.000 0.441 119 Q N 2.941 122.781 119.800 0.068 0.000 2.495 119 Q HA 0.647 4.986 4.340 -0.001 0.000 0.287 119 Q C -0.929 175.119 176.000 0.080 0.000 1.078 119 Q CA -0.813 55.024 55.803 0.056 0.000 0.793 119 Q CB 3.346 32.106 28.738 0.037 0.000 1.459 119 Q HN 0.561 nan 8.270 nan 0.000 0.422 120 L N 0.634 121.901 121.223 0.073 0.000 2.371 120 L HA 0.467 4.807 4.340 -0.001 0.000 0.272 120 L C 0.955 177.886 176.870 0.102 0.000 1.124 120 L CA -0.604 54.287 54.840 0.086 0.000 0.816 120 L CB 0.540 42.642 42.059 0.071 0.000 1.129 120 L HN 0.634 nan 8.230 nan 0.000 0.448 121 G N 2.066 110.936 108.800 0.117 0.000 2.432 121 G HA2 0.400 4.360 3.960 -0.001 0.000 0.257 121 G HA3 0.400 4.360 3.960 -0.001 0.000 0.257 121 G C -0.272 174.695 174.900 0.111 0.000 1.238 121 G CA -0.410 44.775 45.100 0.142 0.000 0.838 121 G HN 0.334 nan 8.290 nan 0.000 0.547 122 V N 3.338 123.329 119.914 0.130 0.000 2.488 122 V HA 0.257 4.377 4.120 -0.001 0.000 0.277 122 V C 0.576 176.714 176.094 0.073 0.000 1.046 122 V CA -0.247 62.111 62.300 0.097 0.000 0.986 122 V CB 0.819 32.711 31.823 0.115 0.000 0.989 122 V HN 0.471 nan 8.190 nan 0.000 0.475 123 L N 6.613 127.854 121.223 0.029 0.000 2.344 123 L HA 0.556 4.896 4.340 -0.001 0.000 0.272 123 L C -2.092 174.738 176.870 -0.067 0.000 1.035 123 L CA -1.866 52.960 54.840 -0.024 0.000 0.807 123 L CB 1.678 43.728 42.059 -0.015 0.000 1.237 123 L HN 0.439 nan 8.230 nan 0.000 0.442 124 P HA 0.222 nan 4.420 nan 0.000 0.274 124 P C -0.936 176.308 177.300 -0.093 0.000 1.246 124 P CA -0.545 62.432 63.100 -0.205 0.000 0.795 124 P CB 0.470 31.854 31.700 -0.527 0.000 1.006 125 R N 0.457 120.931 120.500 -0.044 0.000 2.594 125 R HA 0.446 4.785 4.340 -0.001 0.000 0.272 125 R C 0.368 176.653 176.300 -0.026 0.000 1.074 125 R CA -0.503 55.584 56.100 -0.021 0.000 1.105 125 R CB 0.084 30.382 30.300 -0.003 0.000 1.008 125 R HN 0.531 nan 8.270 nan 0.000 0.472 126 A N 1.500 124.311 122.820 -0.016 0.000 2.567 126 A HA 0.308 4.627 4.320 -0.001 0.000 0.240 126 A C 1.419 178.993 177.584 -0.016 0.000 1.053 126 A CA 0.864 52.893 52.037 -0.015 0.000 0.755 126 A CB -0.550 18.445 19.000 -0.008 0.000 0.978 126 A HN 0.954 nan 8.150 nan 0.000 0.507 127 G N 1.920 110.706 108.800 -0.022 0.000 2.225 127 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.254 127 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.254 127 G C 0.534 175.431 174.900 -0.004 0.000 0.988 127 G CA 0.509 45.597 45.100 -0.021 0.000 0.625 127 G HN 1.299 nan 8.290 nan 0.000 0.527 128 T N 2.579 117.139 114.554 0.009 0.000 2.902 128 T HA 0.465 4.814 4.350 -0.001 0.000 0.301 128 T C 0.354 175.096 174.700 0.071 0.000 1.012 128 T CA 0.483 62.611 62.100 0.048 0.000 1.151 128 T CB 1.057 69.975 68.868 0.082 0.000 0.946 128 T HN 0.278 nan 8.240 nan 0.000 0.542 129 I N 3.649 124.255 120.570 0.060 0.000 2.509 129 I HA 0.377 4.547 4.170 -0.001 0.000 0.293 129 I C 0.093 176.231 176.117 0.036 0.000 1.020 129 I CA -0.930 60.400 61.300 0.049 0.000 1.088 129 I CB 1.634 39.645 38.000 0.018 0.000 1.267 129 I HN 0.505 nan 8.210 nan 0.000 0.430 130 L N 4.208 125.440 121.223 0.014 0.000 2.350 130 L HA 0.529 4.869 4.340 -0.001 0.000 0.275 130 L C 0.887 177.738 176.870 -0.032 0.000 1.099 130 L CA -0.494 54.319 54.840 -0.045 0.000 0.808 130 L CB 1.130 43.116 42.059 -0.122 0.000 1.149 130 L HN 0.720 nan 8.230 nan 0.000 0.442 131 A N 3.095 125.894 122.820 -0.035 0.000 2.445 131 A HA 0.052 4.372 4.320 -0.001 0.000 0.242 131 A C 0.344 177.908 177.584 -0.033 0.000 1.075 131 A CA -0.294 51.728 52.037 -0.024 0.000 0.777 131 A CB 0.019 19.006 19.000 -0.021 0.000 1.013 131 A HN 0.886 nan 8.150 nan 0.000 0.493 132 N N 1.513 120.197 118.700 -0.026 0.000 2.294 132 N HA -0.142 4.597 4.740 -0.001 0.000 0.248 132 N C 0.428 175.918 175.510 -0.034 0.000 1.242 132 N CA 1.158 54.188 53.050 -0.033 0.000 0.848 132 N CB -0.107 38.361 38.487 -0.032 0.000 1.084 132 N HN 0.860 nan 8.380 nan 0.000 0.457 133 N N 0.876 119.550 118.700 -0.043 0.000 2.776 133 N HA -0.184 4.555 4.740 -0.001 0.000 0.250 133 N C -1.168 174.318 175.510 -0.041 0.000 1.112 133 N CA 0.161 53.187 53.050 -0.039 0.000 0.733 133 N CB -0.795 37.685 38.487 -0.010 0.000 1.097 133 N HN 0.399 nan 8.380 nan 0.000 0.558 134 S N 1.152 116.812 115.700 -0.067 0.000 2.565 134 S HA 0.283 4.752 4.470 -0.001 0.000 0.276 134 S C -2.149 172.401 174.600 -0.083 0.000 1.326 134 S CA -0.695 57.464 58.200 -0.069 0.000 1.045 134 S CB 1.433 64.568 63.200 -0.109 0.000 0.918 134 S HN 0.142 nan 8.310 nan 0.000 0.505 135 P HA 0.306 nan 4.420 nan 0.000 0.276 135 P C -0.981 176.356 177.300 0.062 0.000 1.264 135 P CA -0.166 63.001 63.100 0.111 0.000 0.769 135 P CB -0.142 31.710 31.700 0.253 0.000 0.840 136 c N 4.007 122.545 118.600 -0.103 0.000 3.090 136 c HA 0.577 5.146 4.570 -0.001 0.000 0.305 136 c C -0.834 173.169 174.090 -0.145 0.000 1.292 136 c CA -0.429 55.879 56.329 -0.036 0.000 1.482 136 c CB 1.479 43.870 42.510 -0.199 0.000 1.897 136 c HN 0.482 nan 8.230 nan 0.000 0.469 137 Y N 0.966 121.299 120.300 0.055 0.000 2.391 137 Y HA 0.657 5.207 4.550 -0.001 0.000 0.341 137 Y C 0.038 175.841 175.900 -0.163 0.000 0.965 137 Y CA -0.529 57.553 58.100 -0.031 0.000 1.067 137 Y CB 1.347 39.741 38.460 -0.110 0.000 1.199 137 Y HN 0.644 nan 8.280 nan 0.000 0.450 138 I N 3.541 124.106 120.570 -0.008 0.000 2.428 138 I HA 0.587 4.757 4.170 -0.001 0.000 0.296 138 I C -0.494 175.557 176.117 -0.110 0.000 0.985 138 I CA -0.163 61.119 61.300 -0.029 0.000 1.260 138 I CB 1.059 39.124 38.000 0.109 0.000 1.389 138 I HN 0.787 nan 8.210 nan 0.000 0.484 139 T N 2.672 117.123 114.554 -0.172 0.000 2.906 139 T HA 0.936 5.285 4.350 -0.001 0.000 0.295 139 T C -0.389 174.194 174.700 -0.195 0.000 1.061 139 T CA -0.520 61.418 62.100 -0.270 0.000 1.000 139 T CB 1.858 70.446 68.868 -0.467 0.000 1.103 139 T HN 1.095 nan 8.240 nan 0.000 0.486 140 G N -0.075 108.544 108.800 -0.302 0.000 2.321 140 G HA2 0.339 4.299 3.960 -0.001 0.000 0.298 140 G HA3 0.339 4.299 3.960 -0.001 0.000 0.298 140 G C -1.132 173.579 174.900 -0.316 0.000 1.385 140 G CA -0.885 44.058 45.100 -0.262 0.000 0.856 140 G HN 0.690 nan 8.290 nan 0.000 0.584 141 W N 1.206 122.451 121.300 -0.090 0.000 3.194 141 W HA 0.382 5.042 4.660 -0.000 0.000 0.408 141 W C 1.167 177.594 176.519 -0.153 0.000 1.072 141 W CA -0.125 57.087 57.345 -0.221 0.000 1.953 141 W CB 0.730 29.879 29.460 -0.520 0.000 1.091 141 W HN 0.820 nan 8.180 nan 0.000 0.699 142 G N 0.961 109.851 108.800 0.150 0.000 2.683 142 G HA2 0.267 4.226 3.960 -0.001 0.000 0.260 142 G HA3 0.267 4.226 3.960 -0.001 0.000 0.260 142 G C 0.201 175.162 174.900 0.103 0.000 1.238 142 G CA -0.715 44.478 45.100 0.154 0.000 0.934 142 G HN -0.028 nan 8.290 nan 0.000 0.534 143 L N 0.035 121.320 121.223 0.103 0.000 2.593 143 L HA -0.021 4.319 4.340 -0.001 0.000 0.287 143 L C 2.023 178.930 176.870 0.061 0.000 1.243 143 L CA 0.602 55.489 54.840 0.079 0.000 0.890 143 L CB 0.231 42.335 42.059 0.076 0.000 1.134 143 L HN 0.804 nan 8.230 nan 0.000 0.502 144 T N -0.477 114.108 114.554 0.052 0.000 3.081 144 T HA 0.158 4.507 4.350 -0.001 0.000 0.255 144 T C 0.885 175.609 174.700 0.040 0.000 1.113 144 T CA 0.099 62.225 62.100 0.043 0.000 1.082 144 T CB 0.354 69.245 68.868 0.038 0.000 0.939 144 T HN 0.570 nan 8.240 nan 0.000 0.506 148 N N 0.467 119.191 118.700 0.040 0.000 2.754 148 N HA -0.175 4.565 4.740 -0.001 0.000 0.248 148 N C 0.610 176.144 175.510 0.039 0.000 1.093 148 N CA 0.892 53.965 53.050 0.038 0.000 0.699 148 N CB -0.543 37.962 38.487 0.030 0.000 1.016 148 N HN 0.814 nan 8.380 nan 0.000 0.552 149 G N -0.186 108.641 108.800 0.044 0.000 3.019 149 G HA2 0.570 4.529 3.960 -0.001 0.000 0.152 149 G HA3 0.570 4.529 3.960 -0.001 0.000 0.152 149 G C -0.416 174.514 174.900 0.050 0.000 1.320 149 G CA -0.229 44.897 45.100 0.043 0.000 1.013 149 G HN 0.268 nan 8.290 nan 0.000 0.593 150 Q N -0.905 118.926 119.800 0.051 0.000 2.399 150 Q HA 0.631 4.970 4.340 -0.001 0.000 0.276 150 Q C -0.793 175.245 176.000 0.064 0.000 1.098 150 Q CA -0.892 54.945 55.803 0.056 0.000 0.827 150 Q CB 1.958 30.724 28.738 0.047 0.000 1.386 150 Q HN 0.361 nan 8.270 nan 0.000 0.443 151 L N 1.181 122.448 121.223 0.073 0.000 2.482 151 L HA 0.298 4.637 4.340 -0.001 0.000 0.273 151 L C 0.437 177.346 176.870 0.065 0.000 1.228 151 L CA -0.196 54.690 54.840 0.075 0.000 0.827 151 L CB 0.202 42.301 42.059 0.066 0.000 1.099 151 L HN 0.841 nan 8.230 nan 0.000 0.494 152 A N 1.585 124.453 122.820 0.081 0.000 2.322 152 A HA 0.242 4.561 4.320 -0.001 0.000 0.269 152 A C 0.710 178.368 177.584 0.123 0.000 1.094 152 A CA -0.330 51.758 52.037 0.085 0.000 0.807 152 A CB 0.729 19.766 19.000 0.062 0.000 1.047 152 A HN 0.882 nan 8.150 nan 0.000 0.487 153 Q N -0.081 119.776 119.800 0.095 0.000 2.061 153 Q HA -0.011 4.329 4.340 -0.001 0.000 0.195 153 Q C 0.709 176.804 176.000 0.159 0.000 0.967 153 Q CA 1.560 57.417 55.803 0.090 0.000 0.829 153 Q CB -0.301 28.468 28.738 0.052 0.000 0.900 153 Q HN 0.930 nan 8.270 nan 0.000 0.450 154 T N -0.953 113.645 114.554 0.073 0.000 2.907 154 T HA 0.421 4.771 4.350 -0.001 0.000 0.284 154 T C -0.073 174.486 174.700 -0.235 0.000 1.004 154 T CA -0.892 61.149 62.100 -0.099 0.000 1.063 154 T CB 1.329 70.115 68.868 -0.136 0.000 0.992 154 T HN 0.027 nan 8.240 nan 0.000 0.483 155 L N 2.835 123.715 121.223 -0.572 0.000 2.559 155 L HA 0.196 4.536 4.340 -0.001 0.000 0.274 155 L C 0.147 176.768 176.870 -0.414 0.000 1.205 155 L CA 0.792 55.088 54.840 -0.906 0.000 0.907 155 L CB -0.082 41.508 42.059 -0.783 0.000 1.153 155 L HN 0.654 nan 8.230 nan 0.000 0.490 156 Q N 4.575 124.157 119.800 -0.364 0.000 2.241 156 Q HA 0.483 4.822 4.340 -0.001 0.000 0.262 156 Q C -1.093 174.834 176.000 -0.121 0.000 1.014 156 Q CA -0.618 55.097 55.803 -0.148 0.000 0.885 156 Q CB 2.024 30.708 28.738 -0.089 0.000 1.311 156 Q HN 0.761 nan 8.270 nan 0.000 0.461 157 Q N -0.996 118.802 119.800 -0.003 0.000 2.379 157 Q HA 0.863 5.203 4.340 -0.001 0.000 0.278 157 Q C -1.844 174.262 176.000 0.176 0.000 1.068 157 Q CA -1.070 54.764 55.803 0.052 0.000 0.816 157 Q CB 2.263 31.080 28.738 0.132 0.000 1.387 157 Q HN 0.556 nan 8.270 nan 0.000 0.413 158 A N 1.742 124.694 122.820 0.220 0.000 2.520 158 A HA 0.513 4.832 4.320 -0.001 0.000 0.298 158 A C -2.164 175.482 177.584 0.104 0.000 1.051 158 A CA -0.663 51.492 52.037 0.196 0.000 0.690 158 A CB 1.383 20.442 19.000 0.097 0.000 1.281 158 A HN 0.712 nan 8.150 nan 0.000 0.402 159 Y N 2.510 122.717 120.300 -0.154 0.000 2.393 159 Y HA 0.587 5.137 4.550 -0.001 0.000 0.338 159 Y C -0.799 174.952 175.900 -0.248 0.000 1.029 159 Y CA -0.434 57.345 58.100 -0.536 0.000 1.239 159 Y CB 0.439 38.648 38.460 -0.419 0.000 1.170 159 Y HN 0.478 nan 8.280 nan 0.000 0.515 160 L N 10.068 130.880 121.223 -0.685 0.000 2.442 160 L HA 0.375 4.714 4.340 -0.001 0.000 0.261 160 L C -2.537 173.992 176.870 -0.568 0.000 1.000 160 L CA -2.165 52.396 54.840 -0.464 0.000 0.882 160 L CB 1.589 43.542 42.059 -0.176 0.000 1.207 160 L HN 0.539 nan 8.230 nan 0.000 0.443 161 P HA 0.079 nan 4.420 nan 0.000 0.271 161 P C 0.139 177.311 177.300 -0.214 0.000 1.216 161 P CA -0.118 62.726 63.100 -0.427 0.000 0.776 161 P CB 0.543 32.066 31.700 -0.295 0.000 0.881 162 T N -0.531 113.922 114.554 -0.168 0.000 2.900 162 T HA 0.244 4.594 4.350 -0.001 0.000 0.307 162 T C 0.094 174.757 174.700 -0.060 0.000 1.065 162 T CA -0.454 61.583 62.100 -0.105 0.000 1.105 162 T CB 0.066 68.871 68.868 -0.105 0.000 0.979 162 T HN 0.117 nan 8.240 nan 0.000 0.544 163 V N 3.879 123.777 119.914 -0.027 0.000 2.350 163 V HA 0.299 4.418 4.120 -0.001 0.000 0.285 163 V C 0.149 176.216 176.094 -0.045 0.000 1.014 163 V CA -1.059 61.216 62.300 -0.041 0.000 0.831 163 V CB 0.846 32.663 31.823 -0.009 0.000 1.000 163 V HN 1.146 nan 8.190 nan 0.000 0.433 164 D N 2.994 123.360 120.400 -0.056 0.000 2.363 164 D HA -0.082 4.558 4.640 -0.001 0.000 0.240 164 D C 1.132 177.431 176.300 -0.001 0.000 1.236 164 D CA -0.138 53.856 54.000 -0.009 0.000 0.927 164 D CB 0.646 41.444 40.800 -0.003 0.000 1.150 164 D HN 0.433 nan 8.370 nan 0.000 0.458 165 Y N 0.798 121.073 120.300 -0.041 0.000 2.081 165 Y HA -0.238 4.311 4.550 -0.001 0.000 0.280 165 Y C 2.487 178.366 175.900 -0.036 0.000 1.163 165 Y CA 2.900 60.983 58.100 -0.028 0.000 1.135 165 Y CB -0.765 37.685 38.460 -0.017 0.000 0.970 165 Y HN 0.480 nan 8.280 nan 0.000 0.498 166 A N 0.311 123.065 122.820 -0.111 0.000 1.908 166 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 166 A C 2.336 179.763 177.584 -0.262 0.000 1.181 166 A CA 2.201 54.122 52.037 -0.193 0.000 0.627 166 A CB -1.125 17.850 19.000 -0.041 0.000 0.818 166 A HN 0.607 nan 8.150 nan 0.000 0.445 167 I N -1.485 118.931 120.570 -0.256 0.000 2.277 167 I HA -0.212 3.958 4.170 -0.001 0.000 0.243 167 I C 2.604 178.402 176.117 -0.532 0.000 1.094 167 I CA 0.987 62.047 61.300 -0.399 0.000 1.393 167 I CB -0.374 37.362 38.000 -0.440 0.000 1.078 167 I HN 0.499 nan 8.210 nan 0.000 0.417 168 c N 1.071 119.454 118.600 -0.362 0.000 2.432 168 c HA -0.046 4.524 4.570 -0.001 0.000 0.280 168 c C 2.279 176.356 174.090 -0.023 0.000 1.353 168 c CA 1.000 57.240 56.329 -0.147 0.000 1.766 168 c CB -1.170 41.347 42.510 0.011 0.000 1.924 168 c HN 0.552 nan 8.230 nan 0.000 0.509 169 S N 0.517 116.058 115.700 -0.265 0.000 3.812 169 S HA 0.271 4.741 4.470 -0.001 0.000 0.195 169 S C 0.953 175.480 174.600 -0.122 0.000 1.460 169 S CA 0.595 58.653 58.200 -0.235 0.000 1.052 169 S CB -0.339 62.452 63.200 -0.682 0.000 1.385 169 S HN 0.858 nan 8.310 nan 0.000 0.490 170 S N -0.076 115.669 115.700 0.075 0.000 2.619 170 S HA -0.381 4.089 4.470 -0.001 0.000 0.339 170 S C 0.791 175.331 174.600 -0.100 0.000 1.521 170 S CA 2.351 60.548 58.200 -0.005 0.000 1.249 170 S CB -1.648 61.557 63.200 0.009 0.000 1.026 170 S HN 0.771 nan 8.310 nan 0.000 0.574 171 Y N -0.662 119.587 120.300 -0.083 0.000 3.255 171 Y HA 0.443 4.993 4.550 -0.001 0.000 0.254 171 Y C 2.037 177.841 175.900 -0.159 0.000 0.887 171 Y CA -0.124 57.900 58.100 -0.127 0.000 1.161 171 Y CB -0.698 37.752 38.460 -0.016 0.000 1.152 171 Y HN 0.195 nan 8.280 nan 0.000 0.513 172 W N 0.377 121.792 121.300 0.191 0.000 3.278 172 W HA 0.354 5.013 4.660 -0.001 0.000 0.308 172 W C 1.244 177.810 176.519 0.079 0.000 1.253 172 W CA 0.691 58.110 57.345 0.123 0.000 1.759 172 W CB -0.177 29.372 29.460 0.148 0.000 1.093 172 W HN 0.648 nan 8.180 nan 0.000 0.648 173 G N 1.381 110.324 108.800 0.237 0.000 2.594 173 G HA2 -0.481 3.478 3.960 -0.001 0.000 0.297 173 G HA3 -0.481 3.478 3.960 -0.001 0.000 0.297 173 G C 1.231 176.212 174.900 0.135 0.000 1.273 173 G CA 1.295 46.478 45.100 0.137 0.000 0.974 173 G HN 0.435 nan 8.290 nan 0.000 0.552 174 S N -1.347 114.421 115.700 0.112 0.000 2.474 174 S HA -0.040 4.429 4.470 -0.001 0.000 0.235 174 S C 2.153 176.826 174.600 0.121 0.000 0.997 174 S CA 2.329 60.591 58.200 0.104 0.000 0.949 174 S CB -0.519 62.725 63.200 0.073 0.000 0.766 174 S HN 1.040 nan 8.310 nan 0.000 0.517 175 T N 1.650 116.301 114.554 0.162 0.000 2.833 175 T HA 0.073 4.422 4.350 -0.001 0.000 0.269 175 T C 0.677 175.462 174.700 0.141 0.000 1.054 175 T CA 0.861 63.047 62.100 0.143 0.000 1.135 175 T CB -0.262 68.764 68.868 0.264 0.000 0.869 175 T HN 0.272 nan 8.240 nan 0.000 0.466 176 V N 2.597 122.618 119.914 0.178 0.000 2.509 176 V HA 0.306 4.426 4.120 -0.001 0.000 0.284 176 V C 0.064 176.296 176.094 0.229 0.000 1.047 176 V CA -0.541 61.845 62.300 0.144 0.000 0.952 176 V CB 1.446 33.323 31.823 0.090 0.000 0.988 176 V HN 0.165 nan 8.190 nan 0.000 0.469 177 K N 3.055 123.568 120.400 0.189 0.000 2.258 177 K HA 0.376 4.695 4.320 -0.001 0.000 0.236 177 K C 0.567 177.213 176.600 0.076 0.000 1.008 177 K CA -0.915 55.462 56.287 0.151 0.000 0.869 177 K CB 0.845 33.349 32.500 0.007 0.000 1.171 177 K HN 0.445 nan 8.250 nan 0.000 0.447 178 N N 0.201 118.778 118.700 -0.205 0.000 2.494 178 N HA -0.110 4.629 4.740 -0.001 0.000 0.182 178 N C 0.644 176.059 175.510 -0.158 0.000 1.076 178 N CA 0.700 53.538 53.050 -0.353 0.000 0.908 178 N CB 0.167 38.310 38.487 -0.572 0.000 0.967 178 N HN 0.511 nan 8.380 nan 0.000 0.449 179 S N -1.165 114.466 115.700 -0.115 0.000 2.701 179 S HA 0.223 4.692 4.470 -0.001 0.000 0.220 179 S C 0.417 175.029 174.600 0.021 0.000 0.954 179 S CA -0.176 57.978 58.200 -0.076 0.000 0.936 179 S CB -0.246 62.874 63.200 -0.133 0.000 0.777 179 S HN 0.141 nan 8.310 nan 0.000 0.518 180 M N 0.894 120.507 119.600 0.022 0.000 2.644 180 M HA 0.558 5.038 4.480 -0.001 0.000 0.304 180 M C -1.342 174.993 176.300 0.058 0.000 1.215 180 M CA -0.781 54.542 55.300 0.040 0.000 0.871 180 M CB 2.551 35.149 32.600 -0.002 0.000 1.740 180 M HN -0.134 nan 8.290 nan 0.000 0.464 181 V N 0.701 120.663 119.914 0.081 0.000 2.495 181 V HA 0.452 4.571 4.120 -0.001 0.000 0.298 181 V C -0.803 175.377 176.094 0.143 0.000 1.031 181 V CA -0.801 61.551 62.300 0.086 0.000 0.871 181 V CB 1.701 33.545 31.823 0.036 0.000 0.988 181 V HN 0.959 nan 8.190 nan 0.000 0.432 182 c N 3.635 122.294 118.600 0.099 0.000 2.366 182 c HA 0.961 5.531 4.570 -0.001 0.000 0.345 182 c C 0.509 174.681 174.090 0.137 0.000 1.209 182 c CA -0.499 55.912 56.329 0.136 0.000 2.050 182 c CB 0.676 43.258 42.510 0.121 0.000 2.359 182 c HN 1.058 nan 8.230 nan 0.000 0.527 183 A N 1.964 124.918 122.820 0.224 0.000 2.520 183 A HA 0.897 5.216 4.320 -0.001 0.000 0.298 183 A C 0.065 177.722 177.584 0.122 0.000 1.051 183 A CA 0.496 52.595 52.037 0.103 0.000 0.690 183 A CB 0.886 19.868 19.000 -0.030 0.000 1.281 183 A HN 2.447 nan 8.150 nan 0.000 0.402 184 G N 0.976 109.790 108.800 0.023 0.000 2.545 184 G HA2 0.427 4.387 3.960 -0.001 0.000 0.240 184 G HA3 0.427 4.387 3.960 -0.001 0.000 0.240 184 G C 1.409 176.356 174.900 0.077 0.000 1.172 184 G CA 1.410 46.525 45.100 0.025 0.000 0.949 184 G HN 2.881 nan 8.290 nan 0.000 0.574 185 G N -0.390 108.457 108.800 0.079 0.000 2.132 185 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.234 185 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.234 185 G C 0.800 175.712 174.900 0.019 0.000 0.989 185 G CA 1.437 46.574 45.100 0.062 0.000 0.676 185 G HN 2.216 nan 8.290 nan 0.000 0.522 186 D N -0.045 120.367 120.400 0.020 0.000 2.363 186 D HA 0.318 4.957 4.640 -0.001 0.000 0.220 186 D C 1.786 178.084 176.300 -0.003 0.000 0.994 186 D CA 0.865 54.872 54.000 0.011 0.000 0.890 186 D CB -0.637 40.177 40.800 0.023 0.000 0.906 186 D HN 1.664 nan 8.370 nan 0.000 0.530 187 G N 0.864 109.659 108.800 -0.008 0.000 2.142 187 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.225 187 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.225 187 G C 0.031 174.932 174.900 0.000 0.000 1.015 187 G CA -0.148 44.943 45.100 -0.016 0.000 0.716 187 G HN 0.449 nan 8.290 nan 0.000 0.508 188 R N 0.112 120.633 120.500 0.034 0.000 2.466 188 R HA 0.167 4.506 4.340 -0.001 0.000 0.272 188 R C 0.900 177.224 176.300 0.040 0.000 0.924 188 R CA 1.790 57.914 56.100 0.041 0.000 1.107 188 R CB -0.015 30.312 30.300 0.045 0.000 0.853 188 R HN 1.335 nan 8.270 nan 0.000 0.430 189 S N 0.017 115.744 115.700 0.046 0.000 2.643 189 S HA 0.458 4.927 4.470 -0.001 0.000 0.266 189 S C -0.218 174.413 174.600 0.051 0.000 1.130 189 S CA -0.796 57.436 58.200 0.053 0.000 0.817 189 S CB 0.960 64.189 63.200 0.048 0.000 1.107 189 S HN 0.734 nan 8.310 nan 0.000 0.471 190 G N -0.730 108.093 108.800 0.039 0.000 2.651 190 G HA2 0.554 4.514 3.960 -0.001 0.000 0.260 190 G HA3 0.554 4.514 3.960 -0.001 0.000 0.260 190 G C -0.170 174.748 174.900 0.030 0.000 1.216 190 G CA -0.033 45.079 45.100 0.021 0.000 0.913 190 G HN 1.259 nan 8.290 nan 0.000 0.535 191 c N -1.512 117.116 118.600 0.047 0.000 3.320 191 c HA 0.521 5.091 4.570 -0.001 0.000 0.335 191 c C -0.689 173.454 174.090 0.089 0.000 1.430 191 c CA -0.730 55.637 56.329 0.064 0.000 1.271 191 c CB 1.053 43.601 42.510 0.063 0.000 1.609 191 c HN 0.812 nan 8.230 nan 0.000 0.457 192 Q N 0.808 120.667 119.800 0.097 0.000 2.283 192 Q HA 0.415 4.755 4.340 -0.001 0.000 0.301 192 Q C 1.018 177.117 176.000 0.165 0.000 1.063 192 Q CA 2.160 58.037 55.803 0.124 0.000 0.952 192 Q CB 0.225 29.030 28.738 0.111 0.000 1.166 192 Q HN 1.530 nan 8.270 nan 0.000 0.381 193 G N 2.439 111.362 108.800 0.205 0.000 2.213 193 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.226 193 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.226 193 G C 0.507 175.613 174.900 0.344 0.000 0.992 193 G CA 0.157 45.436 45.100 0.299 0.000 0.632 193 G HN 0.628 nan 8.290 nan 0.000 0.511 194 D N 0.906 121.439 120.400 0.221 0.000 2.305 194 D HA 0.167 4.806 4.640 -0.001 0.000 0.206 194 D C 1.514 177.894 176.300 0.135 0.000 0.974 194 D CA 0.800 54.905 54.000 0.176 0.000 0.871 194 D CB 0.006 40.865 40.800 0.099 0.000 0.947 194 D HN 0.372 nan 8.370 nan 0.000 0.516 195 S N -0.570 115.210 115.700 0.132 0.000 2.561 195 S HA 0.258 4.728 4.470 -0.001 0.000 0.294 195 S C 1.586 176.180 174.600 -0.009 0.000 1.294 195 S CA 0.890 59.144 58.200 0.091 0.000 1.055 195 S CB 0.886 64.211 63.200 0.209 0.000 0.819 195 S HN 0.485 nan 8.310 nan 0.000 0.503 196 G N 1.867 110.624 108.800 -0.071 0.000 2.299 196 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.237 196 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.237 196 G C 0.472 175.371 174.900 -0.001 0.000 1.027 196 G CA 0.100 45.148 45.100 -0.087 0.000 0.619 196 G HN 1.152 nan 8.290 nan 0.000 0.513 197 G N 1.296 110.125 108.800 0.048 0.000 2.621 197 G HA2 0.595 4.555 3.960 -0.001 0.000 0.271 197 G HA3 0.595 4.555 3.960 -0.001 0.000 0.271 197 G C -1.885 173.020 174.900 0.009 0.000 1.236 197 G CA -0.127 45.005 45.100 0.053 0.000 0.958 197 G HN 0.446 nan 8.290 nan 0.000 0.512 198 P HA 0.280 nan 4.420 nan 0.000 0.281 198 P C -1.104 175.979 177.300 -0.361 0.000 1.249 198 P CA -0.528 62.401 63.100 -0.284 0.000 0.810 198 P CB 1.956 33.303 31.700 -0.589 0.000 1.008 199 L N 3.761 124.752 121.223 -0.387 0.000 2.295 199 L HA 0.353 4.693 4.340 -0.001 0.000 0.281 199 L C -0.263 176.415 176.870 -0.321 0.000 1.018 199 L CA -0.441 54.117 54.840 -0.470 0.000 0.841 199 L CB 0.027 41.537 42.059 -0.915 0.000 1.218 199 L HN 0.346 nan 8.230 nan 0.000 0.424 200 H N 4.389 123.403 119.070 -0.092 0.000 2.552 200 H HA 0.396 4.951 4.556 -0.001 0.000 0.311 200 H C -0.802 174.690 175.328 0.273 0.000 1.071 200 H CA -0.613 55.518 56.048 0.139 0.000 1.307 200 H CB 1.058 30.918 29.762 0.163 0.000 1.416 200 H HN 0.568 nan 8.280 nan 0.000 0.464 201 c N 4.171 122.980 118.600 0.349 0.000 2.455 201 c HA 0.178 4.747 4.570 -0.001 0.000 0.320 201 c C 0.391 174.493 174.090 0.020 0.000 1.226 201 c CA -0.964 55.441 56.329 0.127 0.000 1.569 201 c CB 1.099 43.466 42.510 -0.239 0.000 2.200 201 c HN 0.648 nan 8.230 nan 0.000 0.491 202 L N 4.532 125.654 121.223 -0.168 0.000 2.385 202 L HA 0.553 4.893 4.340 -0.001 0.000 0.281 202 L C -0.475 176.263 176.870 -0.220 0.000 1.106 202 L CA 0.728 55.291 54.840 -0.461 0.000 0.856 202 L CB 0.252 41.968 42.059 -0.572 0.000 1.186 202 L HN 0.572 nan 8.230 nan 0.000 0.453 203 V N 5.108 124.934 119.914 -0.147 0.000 2.482 203 V HA 0.370 4.490 4.120 -0.001 0.000 0.295 203 V C 0.224 176.294 176.094 -0.041 0.000 1.026 203 V CA -0.909 61.351 62.300 -0.067 0.000 0.856 203 V CB 1.231 33.051 31.823 -0.004 0.000 1.001 203 V HN 0.864 nan 8.190 nan 0.000 0.424 204 N N 3.553 122.229 118.700 -0.041 0.000 2.735 204 N HA -0.214 4.526 4.740 -0.001 0.000 0.248 204 N C 1.132 176.622 175.510 -0.033 0.000 1.083 204 N CA 0.801 53.836 53.050 -0.026 0.000 0.703 204 N CB -0.827 37.657 38.487 -0.004 0.000 1.005 204 N HN 1.512 nan 8.380 nan 0.000 0.550 205 G N -0.729 108.033 108.800 -0.063 0.000 2.184 205 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.264 205 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.264 205 G C -0.144 174.716 174.900 -0.066 0.000 0.975 205 G CA 0.776 45.838 45.100 -0.063 0.000 0.642 205 G HN 0.619 nan 8.290 nan 0.000 0.536 206 Q N -0.531 119.231 119.800 -0.064 0.000 2.337 206 Q HA 0.610 4.950 4.340 -0.001 0.000 0.266 206 Q C -0.924 175.060 176.000 -0.027 0.000 1.023 206 Q CA -1.061 54.740 55.803 -0.003 0.000 0.829 206 Q CB 1.149 29.910 28.738 0.039 0.000 1.306 206 Q HN 0.225 nan 8.270 nan 0.000 0.449 207 Y N 1.169 121.543 120.300 0.123 0.000 2.402 207 Y HA 0.427 4.977 4.550 -0.001 0.000 0.333 207 Y C 0.260 176.298 175.900 0.231 0.000 1.076 207 Y CA 0.370 58.595 58.100 0.207 0.000 1.299 207 Y CB 1.330 39.947 38.460 0.261 0.000 1.197 207 Y HN 0.635 nan 8.280 nan 0.000 0.517 208 A N 2.567 125.627 122.820 0.399 0.000 2.454 208 A HA 0.701 5.021 4.320 -0.001 0.000 0.302 208 A C -1.391 176.421 177.584 0.379 0.000 1.079 208 A CA -0.826 51.413 52.037 0.338 0.000 0.731 208 A CB 1.047 20.196 19.000 0.248 0.000 1.299 208 A HN 0.444 nan 8.150 nan 0.000 0.413 209 V N 3.465 123.502 119.914 0.205 0.000 2.370 209 V HA 0.127 4.247 4.120 -0.001 0.000 0.257 209 V C 0.884 176.985 176.094 0.011 0.000 1.064 209 V CA 0.177 62.524 62.300 0.078 0.000 0.975 209 V CB -0.573 31.260 31.823 0.017 0.000 1.067 209 V HN 1.004 nan 8.190 nan 0.000 0.485 210 H N 3.121 122.159 119.070 -0.054 0.000 2.562 210 H HA 0.247 4.802 4.556 -0.001 0.000 0.267 210 H C 1.104 176.382 175.328 -0.084 0.000 0.959 210 H CA 0.706 56.720 56.048 -0.056 0.000 1.204 210 H CB 1.361 31.078 29.762 -0.074 0.000 1.430 210 H HN 0.680 nan 8.280 nan 0.000 0.545 211 G N 0.517 109.284 108.800 -0.055 0.000 2.571 211 G HA2 0.443 4.403 3.960 -0.001 0.000 0.304 211 G HA3 0.443 4.403 3.960 -0.001 0.000 0.304 211 G C -1.282 173.645 174.900 0.043 0.000 1.314 211 G CA -0.349 44.724 45.100 -0.045 0.000 0.975 211 G HN -0.024 nan 8.290 nan 0.000 0.485 212 V N 1.560 121.553 119.914 0.132 0.000 2.334 212 V HA 0.317 4.436 4.120 -0.001 0.000 0.281 212 V C 0.507 176.705 176.094 0.172 0.000 1.016 212 V CA -0.652 61.706 62.300 0.096 0.000 0.832 212 V CB 1.187 33.001 31.823 -0.016 0.000 0.999 212 V HN 0.820 nan 8.190 nan 0.000 0.439 213 T N 3.567 118.239 114.554 0.197 0.000 2.871 213 T HA 0.057 4.407 4.350 -0.001 0.000 0.296 213 T C 1.032 175.672 174.700 -0.100 0.000 0.998 213 T CA 0.860 62.908 62.100 -0.085 0.000 1.162 213 T CB 0.961 69.803 68.868 -0.042 0.000 0.947 213 T HN 0.832 nan 8.240 nan 0.000 0.536 214 S N 2.205 117.770 115.700 -0.226 0.000 3.039 214 S HA 0.457 4.926 4.470 -0.001 0.000 0.251 214 S C -0.226 174.448 174.600 0.124 0.000 1.064 214 S CA -0.416 57.819 58.200 0.058 0.000 0.822 214 S CB 0.251 63.479 63.200 0.046 0.000 0.802 214 S HN 0.682 nan 8.310 nan 0.000 0.519 215 F N 0.176 119.994 119.950 -0.221 0.000 2.713 215 F HA 0.745 5.271 4.527 -0.001 0.000 0.311 215 F C -0.149 175.562 175.800 -0.148 0.000 1.141 215 F CA -0.623 57.264 58.000 -0.188 0.000 0.939 215 F CB 1.184 40.059 39.000 -0.208 0.000 1.325 215 F HN 0.046 nan 8.300 nan 0.000 0.453 216 V N -0.664 119.403 119.914 0.256 0.000 5.598 216 V HA 0.582 4.702 4.120 -0.001 0.000 0.109 216 V C 0.836 177.253 176.094 0.538 0.000 0.868 216 V CA -0.413 62.082 62.300 0.326 0.000 1.370 216 V CB 0.529 32.454 31.823 0.169 0.000 2.450 216 V HN 0.831 nan 8.190 nan 0.000 0.366 217 R N -0.757 119.826 120.500 0.138 0.000 2.307 217 R HA 0.407 4.746 4.340 -0.001 0.000 0.200 217 R C 1.839 178.161 176.300 0.037 0.000 0.893 217 R CA 0.144 56.289 56.100 0.074 0.000 1.042 217 R CB 0.213 30.542 30.300 0.049 0.000 1.059 217 R HN 0.457 nan 8.270 nan 0.000 0.530 218 L N -0.053 121.178 121.223 0.014 0.000 2.093 218 L HA 0.075 4.414 4.340 -0.001 0.000 0.208 218 L C 0.914 177.785 176.870 0.000 0.000 1.085 218 L CA 1.623 56.456 54.840 -0.011 0.000 0.755 218 L CB -0.106 41.922 42.059 -0.051 0.000 0.904 218 L HN 0.268 nan 8.230 nan 0.000 0.435 219 G N -4.232 104.578 108.800 0.017 0.000 2.313 219 G HA2 0.059 4.018 3.960 -0.001 0.000 0.296 219 G HA3 0.059 4.018 3.960 -0.001 0.000 0.296 219 G C -0.628 174.298 174.900 0.043 0.000 1.356 219 G CA -0.159 44.955 45.100 0.024 0.000 0.833 219 G HN -0.171 nan 8.290 nan 0.000 0.552 220 c N 0.341 118.967 118.600 0.044 0.000 2.460 220 c HA 0.538 5.108 4.570 -0.001 0.000 0.322 220 c C 0.512 174.629 174.090 0.044 0.000 1.333 220 c CA 0.292 56.653 56.329 0.054 0.000 1.631 220 c CB -2.423 40.117 42.510 0.050 0.000 1.672 220 c HN 0.917 nan 8.230 nan 0.000 0.596 221 V N -0.363 119.535 119.914 -0.026 0.000 2.460 221 V HA -0.025 4.094 4.120 -0.001 0.000 0.253 221 V C -0.003 176.030 176.094 -0.103 0.000 1.873 221 V CA -0.581 61.676 62.300 -0.071 0.000 0.720 221 V CB -0.504 31.260 31.823 -0.099 0.000 1.278 221 V HN 0.322 nan 8.190 nan 0.000 0.521 222 T N 5.407 119.895 114.554 -0.109 0.000 2.908 222 T HA 0.321 4.670 4.350 -0.001 0.000 0.301 222 T C 0.949 175.501 174.700 -0.247 0.000 1.019 222 T CA 1.130 63.147 62.100 -0.138 0.000 1.152 222 T CB 0.173 68.968 68.868 -0.122 0.000 0.966 222 T HN 1.106 nan 8.240 nan 0.000 0.540 223 R N 0.874 121.197 120.500 -0.294 0.000 3.878 223 R HA -0.137 4.203 4.340 -0.001 0.000 0.330 223 R C -0.547 175.459 176.300 -0.491 0.000 1.186 223 R CA 1.011 56.756 56.100 -0.591 0.000 0.885 223 R CB -0.875 28.944 30.300 -0.802 0.000 1.377 223 R HN 0.414 nan 8.270 nan 0.000 0.523 224 K N 0.583 120.796 120.400 -0.312 0.000 2.877 224 K HA 0.286 4.606 4.320 -0.001 0.000 0.176 224 K C -2.564 174.095 176.600 0.098 0.000 1.075 224 K CA -1.578 54.453 56.287 -0.426 0.000 0.939 224 K CB 1.615 33.777 32.500 -0.564 0.000 1.237 224 K HN 0.134 nan 8.250 nan 0.000 0.607 225 P HA -0.024 nan 4.420 nan 0.000 0.268 225 P C -0.119 177.398 177.300 0.361 0.000 1.208 225 P CA 0.087 63.377 63.100 0.316 0.000 0.777 225 P CB 0.409 32.296 31.700 0.311 0.000 0.875 226 T N 1.035 115.679 114.554 0.150 0.000 2.930 226 T HA 0.203 4.553 4.350 -0.001 0.000 0.306 226 T C 0.341 174.838 174.700 -0.338 0.000 1.045 226 T CA -0.107 61.923 62.100 -0.117 0.000 1.134 226 T CB 0.136 68.883 68.868 -0.201 0.000 0.961 226 T HN 0.122 nan 8.240 nan 0.000 0.545 227 V N 3.648 123.081 119.914 -0.801 0.000 2.513 227 V HA 0.629 4.749 4.120 -0.001 0.000 0.299 227 V C -0.737 174.775 176.094 -0.969 0.000 1.035 227 V CA -0.761 60.981 62.300 -0.930 0.000 0.889 227 V CB 1.091 31.826 31.823 -1.814 0.000 0.988 227 V HN 0.726 nan 8.190 nan 0.000 0.440 228 F N 0.353 120.096 119.950 -0.344 0.000 2.576 228 F HA 0.508 5.035 4.527 -0.001 0.000 0.313 228 F C 0.667 176.383 175.800 -0.139 0.000 1.078 228 F CA -0.819 57.062 58.000 -0.197 0.000 0.921 228 F CB 1.741 40.666 39.000 -0.125 0.000 1.232 228 F HN 0.313 nan 8.300 nan 0.000 0.459 229 T N 1.683 116.276 114.554 0.065 0.000 2.888 229 T HA 0.103 4.453 4.350 -0.001 0.000 0.301 229 T C 0.246 175.003 174.700 0.095 0.000 1.001 229 T CA -0.253 61.864 62.100 0.029 0.000 1.147 229 T CB 0.171 68.973 68.868 -0.111 0.000 0.931 229 T HN 0.488 nan 8.240 nan 0.000 0.541 230 R N 3.609 124.196 120.500 0.144 0.000 2.291 230 R HA 0.208 4.548 4.340 -0.001 0.000 0.333 230 R C 0.999 177.421 176.300 0.203 0.000 1.082 230 R CA -0.281 55.901 56.100 0.136 0.000 0.948 230 R CB -0.098 30.256 30.300 0.091 0.000 1.009 230 R HN 0.522 nan 8.270 nan 0.000 0.460 231 V N 3.104 123.090 119.914 0.120 0.000 2.332 231 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 231 V C 2.175 178.341 176.094 0.120 0.000 1.055 231 V CA 2.348 64.719 62.300 0.120 0.000 1.038 231 V CB -0.437 31.392 31.823 0.010 0.000 0.651 231 V HN 0.953 nan 8.190 nan 0.000 0.450 232 S N 0.699 116.412 115.700 0.022 0.000 2.500 232 S HA -0.031 4.439 4.470 -0.001 0.000 0.239 232 S C 1.829 176.427 174.600 -0.003 0.000 0.989 232 S CA 1.076 59.271 58.200 -0.009 0.000 0.951 232 S CB -0.303 62.869 63.200 -0.046 0.000 0.759 232 S HN 0.580 nan 8.310 nan 0.000 0.523 233 A N -0.122 122.694 122.820 -0.006 0.000 2.123 233 A HA 0.315 4.635 4.320 -0.001 0.000 0.214 233 A C 1.152 178.519 177.584 -0.361 0.000 1.152 233 A CA 0.324 52.236 52.037 -0.208 0.000 0.728 233 A CB -0.442 18.352 19.000 -0.345 0.000 0.814 233 A HN 0.650 nan 8.150 nan 0.000 0.464 234 Y N -0.998 119.340 120.300 0.063 0.000 2.660 234 Y HA 0.271 4.820 4.550 -0.001 0.000 0.254 234 Y C 1.540 177.561 175.900 0.202 0.000 1.176 234 Y CA -0.805 57.395 58.100 0.167 0.000 1.195 234 Y CB 0.352 38.921 38.460 0.182 0.000 1.190 234 Y HN 0.129 nan 8.280 nan 0.000 0.535 235 I N -0.510 120.173 120.570 0.189 0.000 2.208 235 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 235 I C 2.518 178.694 176.117 0.098 0.000 1.097 235 I CA 1.618 62.989 61.300 0.117 0.000 1.363 235 I CB -1.107 36.921 38.000 0.047 0.000 1.051 235 I HN 0.251 nan 8.210 nan 0.000 0.413 236 S N -0.092 115.668 115.700 0.100 0.000 2.368 236 S HA -0.251 4.218 4.470 -0.001 0.000 0.225 236 S C 1.986 176.653 174.600 0.113 0.000 1.030 236 S CA 1.280 59.524 58.200 0.074 0.000 0.999 236 S CB -0.576 62.659 63.200 0.057 0.000 0.844 236 S HN 0.512 nan 8.310 nan 0.000 0.459 237 W N 1.905 123.234 121.300 0.049 0.000 2.333 237 W HA -0.097 4.562 4.660 -0.001 0.000 0.316 237 W C 1.814 178.336 176.519 0.005 0.000 1.215 237 W CA 1.786 59.173 57.345 0.070 0.000 1.278 237 W CB -0.653 28.962 29.460 0.258 0.000 1.154 237 W HN 0.317 nan 8.180 nan 0.000 0.486 238 I N 0.820 121.427 120.570 0.062 0.000 2.118 238 I HA -0.426 3.744 4.170 -0.001 0.000 0.241 238 I C 2.168 178.056 176.117 -0.381 0.000 1.070 238 I CA 2.270 63.417 61.300 -0.255 0.000 1.327 238 I CB -0.976 37.011 38.000 -0.021 0.000 1.034 238 I HN 0.131 nan 8.210 nan 0.000 0.405 239 N N 0.588 119.156 118.700 -0.221 0.000 2.149 239 N HA -0.196 4.543 4.740 -0.001 0.000 0.188 239 N C 1.548 176.905 175.510 -0.256 0.000 1.019 239 N CA 1.437 54.361 53.050 -0.211 0.000 0.857 239 N CB -0.263 38.158 38.487 -0.110 0.000 0.997 239 N HN 0.427 nan 8.380 nan 0.000 0.426 240 N N 0.075 118.618 118.700 -0.261 0.000 2.120 240 N HA -0.099 4.640 4.740 -0.001 0.000 0.188 240 N C 1.646 176.937 175.510 -0.366 0.000 1.024 240 N CA 0.685 53.579 53.050 -0.259 0.000 0.852 240 N CB 0.141 38.504 38.487 -0.206 0.000 1.003 240 N HN -0.007 nan 8.380 nan 0.000 0.424 241 V N 1.425 120.977 119.914 -0.604 0.000 2.323 241 V HA -0.162 3.958 4.120 -0.001 0.000 0.244 241 V C 2.047 177.788 176.094 -0.588 0.000 1.041 241 V CA 1.343 63.256 62.300 -0.645 0.000 1.025 241 V CB -0.371 30.852 31.823 -1.000 0.000 0.656 241 V HN 0.280 nan 8.190 nan 0.000 0.451 242 I N 0.550 120.679 120.570 -0.734 0.000 2.286 242 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 242 I C 2.586 178.545 176.117 -0.264 0.000 1.115 242 I CA 1.439 62.305 61.300 -0.722 0.000 1.392 242 I CB -0.499 37.040 38.000 -0.769 0.000 1.065 242 I HN 0.282 nan 8.210 nan 0.000 0.418 243 A N 0.429 123.117 122.820 -0.220 0.000 1.929 243 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 243 A C 2.337 179.879 177.584 -0.069 0.000 1.176 243 A CA 1.807 53.776 52.037 -0.112 0.000 0.628 243 A CB -0.612 18.322 19.000 -0.110 0.000 0.816 243 A HN 0.494 nan 8.150 nan 0.000 0.444 244 S N -0.251 115.392 115.700 -0.094 0.000 2.593 244 S HA 0.231 4.701 4.470 -0.001 0.000 0.217 244 S C 0.241 174.844 174.600 0.005 0.000 0.966 244 S CA 0.179 58.349 58.200 -0.050 0.000 0.914 244 S CB -0.663 62.492 63.200 -0.075 0.000 0.776 244 S HN 0.816 nan 8.310 nan 0.000 0.523 245 N N 0.000 118.737 118.700 0.062 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.165 53.050 0.191 0.000 0.885 245 N CB 0.000 38.617 38.487 0.216 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667