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 3erz_1_B DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYDQ DSEAAINRQI NLELYASYVY LSMSYYFDRD DVALKNFAKY DATA SEQUENCE FLHQSHEERC HAEKLMKLQN QRGGRIFLQD IKKPDRDDWE SGLNAMEAAL DATA SEQUENCE QLEKNVNQSL LELHKLATDK NDPHLCDFIE THYLNCQVCA IKCLGDHVTN DATA SEQUENCE LRKMGAPESG LAEYLFDKHT LG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.713 174.700 0.022 0.000 1.109 5 T CA 0.000 62.117 62.100 0.028 0.000 1.349 5 T CB 0.000 68.882 68.868 0.023 0.000 0.612 6 S N 1.830 117.546 115.700 0.027 0.000 2.552 6 S HA 0.012 4.480 4.470 -0.003 0.000 0.289 6 S C 1.720 176.323 174.600 0.004 0.000 1.304 6 S CA 0.140 58.347 58.200 0.013 0.000 1.063 6 S CB 0.594 63.802 63.200 0.013 0.000 0.848 6 S HN 0.784 nan 8.310 nan 0.000 0.499 7 Q N 3.644 123.441 119.800 -0.005 0.000 2.364 7 Q HA -0.074 4.264 4.340 -0.003 0.000 0.207 7 Q C 1.519 177.509 176.000 -0.017 0.000 0.970 7 Q CA 1.709 57.507 55.803 -0.009 0.000 0.888 7 Q CB -0.455 28.276 28.738 -0.011 0.000 0.951 7 Q HN 0.723 nan 8.270 nan 0.000 0.469 8 V N -1.696 118.202 119.914 -0.027 0.000 3.174 8 V HA 0.160 4.279 4.120 -0.003 0.000 0.254 8 V C 1.221 177.286 176.094 -0.049 0.000 1.120 8 V CA 0.054 62.327 62.300 -0.046 0.000 1.114 8 V CB -0.595 31.188 31.823 -0.067 0.000 0.756 8 V HN 0.185 nan 8.190 nan 0.000 0.467 9 R N 1.795 122.281 120.500 -0.023 0.000 2.585 9 R HA 0.230 4.568 4.340 -0.003 0.000 0.275 9 R C -0.099 176.208 176.300 0.012 0.000 1.018 9 R CA 0.736 56.840 56.100 0.007 0.000 1.072 9 R CB 0.037 30.373 30.300 0.060 0.000 0.953 9 R HN 0.777 nan 8.270 nan 0.000 0.419 10 Q N 3.650 123.465 119.800 0.026 0.000 2.520 10 Q HA 0.045 4.383 4.340 -0.003 0.000 0.237 10 Q C -1.054 174.976 176.000 0.049 0.000 0.875 10 Q CA -0.321 55.496 55.803 0.024 0.000 1.028 10 Q CB 0.773 29.506 28.738 -0.009 0.000 1.534 10 Q HN 0.838 nan 8.270 nan 0.000 0.471 11 N N 1.916 120.654 118.700 0.064 0.000 2.828 11 N HA -0.259 4.479 4.740 -0.003 0.000 0.248 11 N C -1.966 173.631 175.510 0.145 0.000 1.044 11 N CA 1.324 54.420 53.050 0.076 0.000 0.851 11 N CB -0.991 37.532 38.487 0.059 0.000 1.136 11 N HN 0.602 nan 8.380 nan 0.000 0.572 12 Y N 1.740 122.033 120.300 -0.012 0.000 2.434 12 Y HA 0.391 4.939 4.550 -0.003 0.000 0.341 12 Y C 0.175 176.072 175.900 -0.006 0.000 0.965 12 Y CA -1.460 56.635 58.100 -0.008 0.000 1.205 12 Y CB 0.246 38.695 38.460 -0.018 0.000 1.121 12 Y HN 0.113 nan 8.280 nan 0.000 0.507 13 D N 3.856 124.114 120.400 -0.237 0.000 2.339 13 D HA 0.006 4.644 4.640 -0.003 0.000 0.245 13 D C 0.646 176.727 176.300 -0.365 0.000 1.115 13 D CA 0.028 53.886 54.000 -0.236 0.000 0.917 13 D CB 1.394 42.103 40.800 -0.151 0.000 1.192 13 D HN 0.709 nan 8.370 nan 0.000 0.428 14 Q N 1.782 121.456 119.800 -0.209 0.000 2.135 14 Q HA -0.155 4.183 4.340 -0.003 0.000 0.204 14 Q C 1.193 177.086 176.000 -0.178 0.000 0.981 14 Q CA 1.230 56.928 55.803 -0.176 0.000 0.856 14 Q CB 0.080 28.758 28.738 -0.100 0.000 0.902 14 Q HN 0.575 nan 8.270 nan 0.000 0.425 15 D N 0.470 120.778 120.400 -0.155 0.000 2.144 15 D HA -0.076 4.562 4.640 -0.003 0.000 0.199 15 D C 2.028 178.240 176.300 -0.147 0.000 0.984 15 D CA 0.970 54.897 54.000 -0.121 0.000 0.834 15 D CB 0.033 40.778 40.800 -0.092 0.000 0.955 15 D HN 0.095 nan 8.370 nan 0.000 0.465 16 S N 0.864 116.427 115.700 -0.229 0.000 2.348 16 S HA -0.195 4.273 4.470 -0.003 0.000 0.221 16 S C 1.890 176.337 174.600 -0.255 0.000 1.033 16 S CA 1.125 59.177 58.200 -0.247 0.000 1.010 16 S CB -0.257 62.723 63.200 -0.366 0.000 0.891 16 S HN 0.373 nan 8.310 nan 0.000 0.442 17 E N 1.359 121.285 120.200 -0.456 0.000 2.086 17 E HA -0.243 4.105 4.350 -0.003 0.000 0.200 17 E C 2.114 178.703 176.600 -0.018 0.000 1.012 17 E CA 1.311 57.598 56.400 -0.189 0.000 0.812 17 E CB -0.312 29.293 29.700 -0.158 0.000 0.743 17 E HN 0.474 nan 8.360 nan 0.000 0.453 18 A N 1.145 123.933 122.820 -0.053 0.000 1.877 18 A HA -0.084 4.234 4.320 -0.003 0.000 0.216 18 A C 2.468 180.050 177.584 -0.004 0.000 1.186 18 A CA 1.954 53.980 52.037 -0.018 0.000 0.620 18 A CB -0.981 17.990 19.000 -0.048 0.000 0.822 18 A HN 0.455 nan 8.150 nan 0.000 0.443 19 A N 0.119 122.924 122.820 -0.025 0.000 1.927 19 A HA -0.168 4.150 4.320 -0.003 0.000 0.220 19 A C 2.052 179.645 177.584 0.015 0.000 1.185 19 A CA 1.872 53.903 52.037 -0.010 0.000 0.639 19 A CB -0.572 18.415 19.000 -0.022 0.000 0.820 19 A HN 0.438 nan 8.150 nan 0.000 0.451 20 I N 0.447 121.036 120.570 0.032 0.000 2.113 20 I HA -0.219 3.949 4.170 -0.003 0.000 0.238 20 I C 2.056 178.211 176.117 0.063 0.000 1.070 20 I CA 1.428 62.761 61.300 0.054 0.000 1.332 20 I CB -1.799 36.262 38.000 0.101 0.000 1.044 20 I HN 0.353 nan 8.210 nan 0.000 0.402 21 N N 0.864 119.614 118.700 0.083 0.000 2.132 21 N HA -0.260 4.478 4.740 -0.003 0.000 0.191 21 N C 1.974 177.530 175.510 0.077 0.000 1.015 21 N CA 1.436 54.545 53.050 0.098 0.000 0.864 21 N CB -0.459 38.111 38.487 0.138 0.000 1.006 21 N HN 0.399 nan 8.380 nan 0.000 0.430 22 R N 0.881 121.413 120.500 0.055 0.000 2.075 22 R HA -0.110 4.228 4.340 -0.003 0.000 0.232 22 R C 2.182 178.511 176.300 0.048 0.000 1.126 22 R CA 1.292 57.416 56.100 0.041 0.000 0.963 22 R CB -0.145 30.168 30.300 0.021 0.000 0.858 22 R HN 0.053 nan 8.270 nan 0.000 0.435 23 Q N 0.762 120.589 119.800 0.045 0.000 2.170 23 Q HA -0.086 4.252 4.340 -0.003 0.000 0.203 23 Q C 1.785 177.835 176.000 0.084 0.000 0.976 23 Q CA 1.725 57.557 55.803 0.049 0.000 0.858 23 Q CB -0.178 28.565 28.738 0.009 0.000 0.907 23 Q HN 0.508 nan 8.270 nan 0.000 0.433 24 I N 0.458 121.080 120.570 0.085 0.000 2.127 24 I HA -0.303 3.865 4.170 -0.003 0.000 0.241 24 I C 2.422 178.610 176.117 0.119 0.000 1.075 24 I CA 1.435 62.800 61.300 0.109 0.000 1.334 24 I CB -0.559 37.497 38.000 0.093 0.000 1.040 24 I HN 0.390 nan 8.210 nan 0.000 0.405 25 N N 1.213 119.974 118.700 0.102 0.000 2.120 25 N HA -0.203 4.535 4.740 -0.003 0.000 0.188 25 N C 2.018 177.617 175.510 0.148 0.000 1.024 25 N CA 1.382 54.497 53.050 0.109 0.000 0.852 25 N CB -0.095 38.440 38.487 0.080 0.000 1.003 25 N HN 0.180 nan 8.380 nan 0.000 0.424 26 L N 2.220 123.521 121.223 0.129 0.000 2.042 26 L HA -0.124 4.214 4.340 -0.003 0.000 0.210 26 L C 2.159 179.172 176.870 0.239 0.000 1.076 26 L CA 1.710 56.649 54.840 0.165 0.000 0.749 26 L CB -0.590 41.538 42.059 0.115 0.000 0.893 26 L HN 0.105 nan 8.230 nan 0.000 0.432 27 E N -0.279 120.047 120.200 0.209 0.000 2.047 27 E HA -0.197 4.151 4.350 -0.003 0.000 0.191 27 E C 2.332 179.050 176.600 0.195 0.000 0.987 27 E CA 1.544 58.081 56.400 0.228 0.000 0.799 27 E CB -0.473 29.384 29.700 0.263 0.000 0.752 27 E HN 0.532 nan 8.360 nan 0.000 0.449 28 L N 0.279 121.607 121.223 0.174 0.000 2.042 28 L HA -0.242 4.097 4.340 -0.003 0.000 0.210 28 L C 2.637 179.608 176.870 0.169 0.000 1.076 28 L CA 1.488 56.410 54.840 0.136 0.000 0.749 28 L CB -0.626 41.495 42.059 0.104 0.000 0.893 28 L HN 0.150 nan 8.230 nan 0.000 0.432 29 Y N 0.838 121.197 120.300 0.100 0.000 2.070 29 Y HA -0.334 4.214 4.550 -0.003 0.000 0.280 29 Y C 2.537 178.504 175.900 0.110 0.000 1.148 29 Y CA 1.450 59.627 58.100 0.128 0.000 1.125 29 Y CB -0.578 37.940 38.460 0.097 0.000 0.975 29 Y HN 0.102 nan 8.280 nan 0.000 0.492 30 A N -0.694 122.152 122.820 0.043 0.000 1.927 30 A HA -0.302 4.016 4.320 -0.003 0.000 0.220 30 A C 2.536 180.022 177.584 -0.163 0.000 1.185 30 A CA 2.405 54.348 52.037 -0.157 0.000 0.639 30 A CB -1.587 17.428 19.000 0.024 0.000 0.820 30 A HN 0.564 nan 8.150 nan 0.000 0.451 31 S N -2.241 113.483 115.700 0.039 0.000 2.368 31 S HA -0.183 4.285 4.470 -0.003 0.000 0.225 31 S C 1.938 176.611 174.600 0.122 0.000 1.030 31 S CA 1.568 59.836 58.200 0.114 0.000 0.999 31 S CB -0.505 62.754 63.200 0.098 0.000 0.844 31 S HN 0.619 nan 8.310 nan 0.000 0.459 32 Y N 2.120 122.365 120.300 -0.093 0.000 2.181 32 Y HA -0.049 4.499 4.550 -0.003 0.000 0.288 32 Y C 2.361 178.169 175.900 -0.153 0.000 1.146 32 Y CA 0.760 58.804 58.100 -0.094 0.000 1.164 32 Y CB -0.945 37.462 38.460 -0.088 0.000 0.982 32 Y HN 0.104 nan 8.280 nan 0.000 0.515 33 V N -0.758 119.002 119.914 -0.257 0.000 2.287 33 V HA -0.367 3.751 4.120 -0.003 0.000 0.248 33 V C 2.117 178.034 176.094 -0.294 0.000 1.053 33 V CA 2.226 64.301 62.300 -0.375 0.000 1.027 33 V CB -1.045 30.420 31.823 -0.598 0.000 0.646 33 V HN 0.424 nan 8.190 nan 0.000 0.447 34 Y N -0.981 119.202 120.300 -0.195 0.000 2.274 34 Y HA -0.235 4.313 4.550 -0.003 0.000 0.290 34 Y C 2.334 178.183 175.900 -0.086 0.000 1.145 34 Y CA 1.085 59.084 58.100 -0.169 0.000 1.203 34 Y CB -0.088 38.339 38.460 -0.054 0.000 0.984 34 Y HN 0.246 nan 8.280 nan 0.000 0.533 35 L N -0.628 120.691 121.223 0.160 0.000 2.093 35 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 35 L C 2.536 179.548 176.870 0.237 0.000 1.085 35 L CA 1.903 56.871 54.840 0.213 0.000 0.755 35 L CB -0.943 41.270 42.059 0.258 0.000 0.904 35 L HN 0.089 nan 8.230 nan 0.000 0.435 36 S N -1.007 114.758 115.700 0.109 0.000 2.368 36 S HA -0.199 4.269 4.470 -0.003 0.000 0.224 36 S C 1.997 176.711 174.600 0.191 0.000 1.029 36 S CA 1.593 59.894 58.200 0.169 0.000 0.988 36 S CB -0.215 63.090 63.200 0.175 0.000 0.838 36 S HN 0.530 nan 8.310 nan 0.000 0.462 37 M N 0.694 120.159 119.600 -0.225 0.000 2.099 37 M HA -0.048 4.430 4.480 -0.003 0.000 0.262 37 M C 2.595 178.958 176.300 0.105 0.000 1.067 37 M CA 1.500 56.474 55.300 -0.544 0.000 1.124 37 M CB -0.712 31.106 32.600 -1.304 0.000 1.353 37 M HN 0.445 nan 8.290 nan 0.000 0.410 38 S N 0.210 116.010 115.700 0.166 0.000 2.369 38 S HA -0.211 4.257 4.470 -0.003 0.000 0.225 38 S C 1.689 176.383 174.600 0.157 0.000 1.043 38 S CA 1.646 59.999 58.200 0.254 0.000 1.074 38 S CB -0.483 62.768 63.200 0.085 0.000 0.962 38 S HN 0.496 nan 8.310 nan 0.000 0.433 39 Y N 0.096 120.530 120.300 0.224 0.000 2.680 39 Y HA 0.049 4.597 4.550 -0.003 0.000 0.303 39 Y C 1.897 177.898 175.900 0.169 0.000 1.166 39 Y CA 0.709 58.916 58.100 0.179 0.000 1.344 39 Y CB -0.501 38.038 38.460 0.133 0.000 1.002 39 Y HN 0.539 nan 8.280 nan 0.000 0.537 40 Y N -1.022 119.371 120.300 0.156 0.000 2.243 40 Y HA -0.126 4.422 4.550 -0.003 0.000 0.293 40 Y C 1.335 177.123 175.900 -0.186 0.000 1.124 40 Y CA 1.136 59.220 58.100 -0.027 0.000 1.159 40 Y CB -0.644 37.764 38.460 -0.087 0.000 1.008 40 Y HN 0.049 nan 8.280 nan 0.000 0.527 41 F N 0.053 120.019 119.950 0.026 0.000 2.748 41 F HA 0.035 4.560 4.527 -0.003 0.000 0.299 41 F C 1.804 177.566 175.800 -0.064 0.000 1.154 41 F CA 1.074 59.039 58.000 -0.058 0.000 1.446 41 F CB -0.257 38.828 39.000 0.143 0.000 1.112 41 F HN 0.122 nan 8.300 nan 0.000 0.584 42 D N 0.159 120.599 120.400 0.067 0.000 2.333 42 D HA -0.027 4.611 4.640 -0.003 0.000 0.208 42 D C 0.751 177.060 176.300 0.017 0.000 0.984 42 D CA 0.183 54.204 54.000 0.035 0.000 0.873 42 D CB 0.167 40.967 40.800 0.001 0.000 0.935 42 D HN 0.025 nan 8.370 nan 0.000 0.521 43 R N 1.306 121.773 120.500 -0.055 0.000 2.522 43 R HA 0.017 4.355 4.340 -0.003 0.000 0.284 43 R C 1.247 177.500 176.300 -0.079 0.000 1.032 43 R CA 0.475 56.526 56.100 -0.081 0.000 1.049 43 R CB 0.510 30.694 30.300 -0.194 0.000 0.956 43 R HN 0.326 nan 8.270 nan 0.000 0.422 44 D N 2.640 123.020 120.400 -0.034 0.000 2.315 44 D HA -0.208 4.430 4.640 -0.003 0.000 0.211 44 D C 0.315 176.592 176.300 -0.039 0.000 0.977 44 D CA 1.432 55.419 54.000 -0.021 0.000 0.894 44 D CB 0.030 40.827 40.800 -0.004 0.000 0.910 44 D HN 0.636 nan 8.370 nan 0.000 0.490 45 D N -0.334 120.021 120.400 -0.074 0.000 2.349 45 D HA 0.025 4.663 4.640 -0.003 0.000 0.214 45 D C 1.659 177.889 176.300 -0.117 0.000 1.063 45 D CA -0.187 53.768 54.000 -0.075 0.000 0.847 45 D CB 0.499 41.259 40.800 -0.067 0.000 0.933 45 D HN 0.255 nan 8.370 nan 0.000 0.513 46 V N 0.144 119.952 119.914 -0.177 0.000 2.854 46 V HA 0.385 4.503 4.120 -0.003 0.000 0.236 46 V C 0.994 177.050 176.094 -0.064 0.000 1.157 46 V CA 0.149 62.313 62.300 -0.227 0.000 1.187 46 V CB -0.597 30.874 31.823 -0.587 0.000 0.949 46 V HN 0.330 nan 8.190 nan 0.000 0.488 47 A N 1.126 123.924 122.820 -0.036 0.000 2.136 47 A HA -0.193 4.126 4.320 -0.003 0.000 0.274 47 A C -0.137 177.510 177.584 0.104 0.000 1.388 47 A CA 0.911 52.974 52.037 0.043 0.000 0.741 47 A CB -1.785 17.242 19.000 0.046 0.000 1.173 47 A HN 0.515 nan 8.150 nan 0.000 0.329 48 L N 1.687 123.009 121.223 0.164 0.000 2.502 48 L HA 0.213 4.551 4.340 -0.003 0.000 0.249 48 L C 1.326 178.324 176.870 0.213 0.000 1.446 48 L CA -0.916 54.048 54.840 0.207 0.000 0.887 48 L CB 0.841 43.034 42.059 0.223 0.000 1.126 48 L HN 0.405 nan 8.230 nan 0.000 0.509 49 K N 0.616 121.083 120.400 0.111 0.000 2.107 49 K HA -0.189 4.129 4.320 -0.003 0.000 0.211 49 K C 1.391 178.016 176.600 0.040 0.000 1.049 49 K CA 1.615 57.940 56.287 0.063 0.000 0.927 49 K CB -0.017 32.493 32.500 0.016 0.000 0.714 49 K HN 0.519 nan 8.250 nan 0.000 0.452 50 N N -0.143 118.562 118.700 0.008 0.000 2.270 50 N HA -0.079 4.659 4.740 -0.003 0.000 0.181 50 N C 1.942 177.377 175.510 -0.125 0.000 1.016 50 N CA 0.814 53.806 53.050 -0.097 0.000 0.870 50 N CB -0.339 38.023 38.487 -0.209 0.000 0.979 50 N HN 0.131 nan 8.380 nan 0.000 0.431 51 F N 1.843 121.668 119.950 -0.209 0.000 2.102 51 F HA -0.075 4.451 4.527 -0.003 0.000 0.298 51 F C 2.489 178.217 175.800 -0.120 0.000 1.105 51 F CA 1.039 58.821 58.000 -0.363 0.000 1.239 51 F CB -0.663 37.852 39.000 -0.809 0.000 0.991 51 F HN 0.002 nan 8.300 nan 0.000 0.474 52 A N 0.144 123.099 122.820 0.225 0.000 1.892 52 A HA -0.259 4.059 4.320 -0.003 0.000 0.218 52 A C 2.225 179.856 177.584 0.078 0.000 1.188 52 A CA 2.125 54.288 52.037 0.209 0.000 0.631 52 A CB -0.694 18.374 19.000 0.114 0.000 0.822 52 A HN 0.367 nan 8.150 nan 0.000 0.447 53 K N -1.902 118.507 120.400 0.014 0.000 1.984 53 K HA -0.148 4.170 4.320 -0.003 0.000 0.209 53 K C 2.033 178.609 176.600 -0.041 0.000 1.046 53 K CA 1.592 57.866 56.287 -0.022 0.000 0.934 53 K CB -0.532 31.939 32.500 -0.049 0.000 0.717 53 K HN 0.520 nan 8.250 nan 0.000 0.438 54 Y N 1.182 121.333 120.300 -0.249 0.000 2.030 54 Y HA -0.332 4.216 4.550 -0.004 0.000 0.272 54 Y C 1.924 177.616 175.900 -0.347 0.000 1.185 54 Y CA 1.765 59.636 58.100 -0.382 0.000 1.120 54 Y CB -0.653 37.397 38.460 -0.683 0.000 0.955 54 Y HN -0.012 nan 8.280 nan 0.000 0.495 55 F N -1.175 118.685 119.950 -0.150 0.000 2.171 55 F HA -0.225 4.300 4.527 -0.003 0.000 0.300 55 F C 2.249 177.889 175.800 -0.268 0.000 1.090 55 F CA 0.916 58.763 58.000 -0.254 0.000 1.293 55 F CB -0.523 38.469 39.000 -0.014 0.000 1.013 55 F HN 0.199 nan 8.300 nan 0.000 0.486 56 L N -0.076 121.152 121.223 0.008 0.000 2.083 56 L HA -0.237 4.101 4.340 -0.003 0.000 0.209 56 L C 2.339 179.116 176.870 -0.155 0.000 1.083 56 L CA 1.975 56.765 54.840 -0.083 0.000 0.752 56 L CB -1.037 40.992 42.059 -0.050 0.000 0.899 56 L HN 0.167 nan 8.230 nan 0.000 0.433 57 H N -1.231 117.728 119.070 -0.184 0.000 2.357 57 H HA -0.155 4.400 4.556 -0.003 0.000 0.301 57 H C 2.206 177.370 175.328 -0.273 0.000 1.082 57 H CA 1.945 57.903 56.048 -0.150 0.000 1.342 57 H CB 0.020 29.653 29.762 -0.215 0.000 1.389 57 H HN 0.333 nan 8.280 nan 0.000 0.511 58 Q N -0.045 119.400 119.800 -0.592 0.000 2.135 58 Q HA -0.131 4.207 4.340 -0.003 0.000 0.204 58 Q C 2.689 178.361 176.000 -0.547 0.000 0.981 58 Q CA 1.607 56.924 55.803 -0.811 0.000 0.856 58 Q CB -0.572 27.403 28.738 -1.271 0.000 0.902 58 Q HN 0.440 nan 8.270 nan 0.000 0.425 59 S N -1.050 114.456 115.700 -0.323 0.000 2.348 59 S HA -0.181 4.288 4.470 -0.003 0.000 0.221 59 S C 1.721 176.251 174.600 -0.117 0.000 1.033 59 S CA 1.038 59.189 58.200 -0.082 0.000 1.010 59 S CB -0.304 62.840 63.200 -0.093 0.000 0.891 59 S HN 0.537 nan 8.310 nan 0.000 0.442 60 H N 1.143 120.142 119.070 -0.120 0.000 2.387 60 H HA 0.011 4.566 4.556 -0.003 0.000 0.299 60 H C 2.286 177.487 175.328 -0.211 0.000 1.099 60 H CA 1.592 57.568 56.048 -0.120 0.000 1.315 60 H CB -0.455 29.250 29.762 -0.096 0.000 1.380 60 H HN 0.613 nan 8.280 nan 0.000 0.513 61 E N 0.417 120.455 120.200 -0.270 0.000 2.051 61 E HA -0.143 4.205 4.350 -0.003 0.000 0.192 61 E C 2.174 178.508 176.600 -0.444 0.000 0.991 61 E CA 0.657 56.811 56.400 -0.410 0.000 0.799 61 E CB 0.229 29.584 29.700 -0.575 0.000 0.748 61 E HN 0.416 nan 8.360 nan 0.000 0.449 62 E N 0.449 120.485 120.200 -0.272 0.000 2.077 62 E HA -0.186 4.162 4.350 -0.003 0.000 0.193 62 E C 2.062 178.664 176.600 0.003 0.000 0.989 62 E CA 0.569 56.895 56.400 -0.123 0.000 0.800 62 E CB -0.217 29.544 29.700 0.103 0.000 0.746 62 E HN 0.139 nan 8.360 nan 0.000 0.452 63 R N 0.686 121.199 120.500 0.023 0.000 2.152 63 R HA -0.108 4.230 4.340 -0.003 0.000 0.232 63 R C 2.209 178.551 176.300 0.070 0.000 1.117 63 R CA 0.876 57.017 56.100 0.067 0.000 0.981 63 R CB -0.585 29.763 30.300 0.080 0.000 0.870 63 R HN 0.200 nan 8.270 nan 0.000 0.451 64 C N -0.412 118.900 119.300 0.020 0.000 2.466 64 C HA -0.015 4.443 4.460 -0.003 0.000 0.278 64 C C 2.350 177.430 174.990 0.149 0.000 1.288 64 C CA 0.527 59.572 59.018 0.044 0.000 1.722 64 C CB -0.899 26.831 27.740 -0.016 0.000 2.017 64 C HN 0.579 nan 8.230 nan 0.000 0.488 65 H N 0.027 119.129 119.070 0.053 0.000 2.352 65 H HA -0.125 4.429 4.556 -0.003 0.000 0.299 65 H C 2.413 177.890 175.328 0.248 0.000 1.097 65 H CA 1.273 57.387 56.048 0.110 0.000 1.311 65 H CB -0.058 29.780 29.762 0.126 0.000 1.377 65 H HN 0.540 nan 8.280 nan 0.000 0.504 66 A N 1.492 124.504 122.820 0.320 0.000 1.859 66 A HA -0.268 4.050 4.320 -0.003 0.000 0.217 66 A C 2.135 179.830 177.584 0.184 0.000 1.198 66 A CA 2.115 54.291 52.037 0.231 0.000 0.629 66 A CB -0.562 18.535 19.000 0.163 0.000 0.830 66 A HN 0.513 nan 8.150 nan 0.000 0.446 67 E N -0.651 119.637 120.200 0.146 0.000 2.085 67 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 67 E C 2.119 178.793 176.600 0.123 0.000 0.994 67 E CA 1.377 57.842 56.400 0.107 0.000 0.801 67 E CB -0.185 29.562 29.700 0.078 0.000 0.743 67 E HN 0.638 nan 8.360 nan 0.000 0.453 68 K N 0.474 120.978 120.400 0.174 0.000 2.147 68 K HA -0.155 4.163 4.320 -0.003 0.000 0.205 68 K C 1.989 178.744 176.600 0.258 0.000 1.049 68 K CA 0.568 56.978 56.287 0.204 0.000 0.936 68 K CB 0.086 32.711 32.500 0.209 0.000 0.722 68 K HN 0.015 nan 8.250 nan 0.000 0.446 69 L N 0.919 122.311 121.223 0.281 0.000 2.109 69 L HA -0.059 4.279 4.340 -0.003 0.000 0.207 69 L C 2.062 178.969 176.870 0.061 0.000 1.086 69 L CA 1.530 56.484 54.840 0.190 0.000 0.760 69 L CB -0.476 41.692 42.059 0.181 0.000 0.910 69 L HN 0.265 nan 8.230 nan 0.000 0.437 70 M N -1.506 118.136 119.600 0.071 0.000 2.159 70 M HA -0.203 4.275 4.480 -0.003 0.000 0.263 70 M C 2.129 178.421 176.300 -0.014 0.000 1.063 70 M CA 1.298 56.613 55.300 0.026 0.000 1.110 70 M CB -0.350 32.269 32.600 0.032 0.000 1.374 70 M HN 0.082 nan 8.290 nan 0.000 0.411 71 K N 0.651 121.047 120.400 -0.006 0.000 2.026 71 K HA -0.153 4.165 4.320 -0.003 0.000 0.208 71 K C 2.003 178.534 176.600 -0.114 0.000 1.048 71 K CA 1.249 57.514 56.287 -0.037 0.000 0.929 71 K CB -0.788 31.713 32.500 0.001 0.000 0.713 71 K HN 0.221 nan 8.250 nan 0.000 0.439 72 L N 2.034 123.140 121.223 -0.195 0.000 1.978 72 L HA -0.292 4.046 4.340 -0.003 0.000 0.218 72 L C 2.546 179.242 176.870 -0.291 0.000 1.075 72 L CA 2.034 56.641 54.840 -0.390 0.000 0.767 72 L CB -0.867 40.781 42.059 -0.685 0.000 0.890 72 L HN 0.182 nan 8.230 nan 0.000 0.434 73 Q N 0.124 119.820 119.800 -0.174 0.000 2.062 73 Q HA -0.295 4.043 4.340 -0.003 0.000 0.209 73 Q C 2.100 178.017 176.000 -0.137 0.000 0.996 73 Q CA 2.755 58.497 55.803 -0.102 0.000 0.859 73 Q CB -0.545 28.192 28.738 -0.002 0.000 0.920 73 Q HN 0.740 nan 8.270 nan 0.000 0.415 74 N N -1.148 117.485 118.700 -0.111 0.000 2.166 74 N HA -0.176 4.562 4.740 -0.003 0.000 0.186 74 N C 1.815 177.244 175.510 -0.136 0.000 1.019 74 N CA 0.956 53.946 53.050 -0.101 0.000 0.856 74 N CB -0.048 38.394 38.487 -0.075 0.000 0.993 74 N HN 0.382 nan 8.380 nan 0.000 0.426 75 Q N 0.282 119.978 119.800 -0.173 0.000 2.084 75 Q HA -0.043 4.295 4.340 -0.003 0.000 0.202 75 Q C 1.634 177.474 176.000 -0.266 0.000 0.978 75 Q CA 0.947 56.635 55.803 -0.192 0.000 0.844 75 Q CB 0.146 28.766 28.738 -0.196 0.000 0.898 75 Q HN 0.241 nan 8.270 nan 0.000 0.426 76 R N -1.126 119.131 120.500 -0.405 0.000 2.236 76 R HA 0.026 4.364 4.340 -0.003 0.000 0.208 76 R C 1.437 177.527 176.300 -0.350 0.000 1.036 76 R CA 1.008 56.763 56.100 -0.575 0.000 1.001 76 R CB 0.160 29.649 30.300 -1.351 0.000 0.896 76 R HN 0.500 nan 8.270 nan 0.000 0.464 77 G N -0.710 107.967 108.800 -0.204 0.000 2.218 77 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.216 77 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.216 77 G C 0.515 175.443 174.900 0.047 0.000 0.994 77 G CA -0.154 44.913 45.100 -0.055 0.000 0.637 77 G HN 0.610 nan 8.290 nan 0.000 0.505 78 G N -0.020 108.848 108.800 0.112 0.000 2.483 78 G HA2 0.542 4.501 3.960 -0.003 0.000 0.248 78 G HA3 0.542 4.501 3.960 -0.003 0.000 0.248 78 G C -0.043 174.935 174.900 0.130 0.000 1.248 78 G CA -0.260 45.000 45.100 0.268 0.000 0.838 78 G HN 0.391 nan 8.290 nan 0.000 0.566 79 R N 0.164 120.751 120.500 0.144 0.000 2.349 79 R HA 0.400 4.738 4.340 -0.003 0.000 0.299 79 R C 0.328 176.607 176.300 -0.035 0.000 1.027 79 R CA -0.472 55.638 56.100 0.017 0.000 0.958 79 R CB 0.876 31.198 30.300 0.037 0.000 1.047 79 R HN 0.446 nan 8.270 nan 0.000 0.468 80 I N 4.123 124.562 120.570 -0.219 0.000 2.474 80 I HA 0.221 4.389 4.170 -0.003 0.000 0.287 80 I C -0.510 175.323 176.117 -0.473 0.000 1.048 80 I CA 0.064 61.259 61.300 -0.176 0.000 1.383 80 I CB 0.516 38.444 38.000 -0.119 0.000 1.412 80 I HN 0.380 nan 8.210 nan 0.000 0.531 81 F N 6.210 126.172 119.950 0.021 0.000 2.553 81 F HA 0.442 4.967 4.527 -0.003 0.000 0.335 81 F C -0.191 175.620 175.800 0.018 0.000 1.148 81 F CA -0.497 57.513 58.000 0.016 0.000 0.963 81 F CB 1.177 40.184 39.000 0.012 0.000 1.217 81 F HN 0.152 nan 8.300 nan 0.000 0.441 82 L N 4.047 125.348 121.223 0.131 0.000 2.395 82 L HA 0.443 4.781 4.340 -0.003 0.000 0.269 82 L C -0.233 176.696 176.870 0.098 0.000 1.133 82 L CA -0.659 54.237 54.840 0.093 0.000 0.812 82 L CB 0.769 42.857 42.059 0.048 0.000 1.125 82 L HN 0.468 nan 8.230 nan 0.000 0.452 83 Q N 0.805 120.652 119.800 0.078 0.000 2.413 83 Q HA 0.326 4.664 4.340 -0.003 0.000 0.276 83 Q C -1.219 174.815 176.000 0.056 0.000 1.099 83 Q CA -1.008 54.833 55.803 0.064 0.000 0.814 83 Q CB 1.958 30.730 28.738 0.057 0.000 1.379 83 Q HN 0.442 nan 8.270 nan 0.000 0.436 84 D N 0.901 121.331 120.400 0.050 0.000 2.515 84 D HA -0.026 4.612 4.640 -0.003 0.000 0.232 84 D C 0.001 176.345 176.300 0.075 0.000 1.157 84 D CA 0.541 54.574 54.000 0.054 0.000 0.871 84 D CB 0.572 41.404 40.800 0.054 0.000 1.200 84 D HN 0.236 nan 8.370 nan 0.000 0.466 85 I N 2.533 123.153 120.570 0.084 0.000 2.287 85 I HA 0.053 4.221 4.170 -0.003 0.000 0.290 85 I C 0.895 177.162 176.117 0.249 0.000 1.069 85 I CA -0.506 60.880 61.300 0.144 0.000 1.237 85 I CB -0.028 37.993 38.000 0.035 0.000 1.418 85 I HN 0.025 nan 8.210 nan 0.000 0.481 86 K N 5.654 126.217 120.400 0.271 0.000 2.518 86 K HA -0.017 4.301 4.320 -0.003 0.000 0.276 86 K C 0.527 177.400 176.600 0.455 0.000 0.974 86 K CA -0.099 56.356 56.287 0.281 0.000 0.986 86 K CB 0.989 33.579 32.500 0.149 0.000 0.901 86 K HN 0.587 nan 8.250 nan 0.000 0.497 87 K N 2.033 122.617 120.400 0.308 0.000 2.202 87 K HA 0.281 4.599 4.320 -0.003 0.000 0.264 87 K C -2.461 174.219 176.600 0.133 0.000 1.010 87 K CA -1.489 54.905 56.287 0.179 0.000 0.940 87 K CB 0.152 32.698 32.500 0.076 0.000 0.983 87 K HN 0.129 nan 8.250 nan 0.000 0.475 88 P HA -0.016 nan 4.420 nan 0.000 0.270 88 P C -0.138 177.175 177.300 0.021 0.000 1.223 88 P CA -0.287 62.805 63.100 -0.013 0.000 0.785 88 P CB 0.491 32.152 31.700 -0.065 0.000 0.923 89 D N 0.474 120.914 120.400 0.067 0.000 2.108 89 D HA -0.108 4.530 4.640 -0.003 0.000 0.190 89 D C 0.894 177.060 176.300 -0.224 0.000 0.995 89 D CA 1.580 55.559 54.000 -0.036 0.000 0.834 89 D CB 0.080 40.882 40.800 0.003 0.000 0.967 89 D HN 0.331 nan 8.370 nan 0.000 0.446 90 R N -0.489 119.702 120.500 -0.516 0.000 2.603 90 R HA 0.340 4.678 4.340 -0.003 0.000 0.231 90 R C 0.387 176.280 176.300 -0.678 0.000 1.263 90 R CA -0.478 55.170 56.100 -0.754 0.000 1.102 90 R CB 0.628 30.136 30.300 -1.320 0.000 1.527 90 R HN -0.007 nan 8.270 nan 0.000 0.554 91 D N -1.419 118.582 120.400 -0.666 0.000 2.335 91 D HA 0.018 4.656 4.640 -0.003 0.000 0.284 91 D C -0.876 175.172 176.300 -0.421 0.000 1.096 91 D CA 0.344 54.112 54.000 -0.387 0.000 0.844 91 D CB 0.869 41.544 40.800 -0.209 0.000 1.454 91 D HN 0.352 nan 8.370 nan 0.000 0.526 92 D N -0.368 119.649 120.400 -0.639 0.000 2.492 92 D HA 0.127 4.765 4.640 -0.003 0.000 0.248 92 D C -0.415 175.257 176.300 -1.046 0.000 1.101 92 D CA -0.505 53.148 54.000 -0.578 0.000 0.840 92 D CB 0.864 41.513 40.800 -0.251 0.000 1.209 92 D HN -0.060 nan 8.370 nan 0.000 0.524 93 W N 3.426 123.879 121.300 -1.411 0.000 3.223 93 W HA 0.200 4.858 4.660 -0.003 0.000 0.389 93 W C 1.327 177.441 176.519 -0.676 0.000 1.118 93 W CA -0.322 56.445 57.345 -0.963 0.000 1.902 93 W CB 0.204 29.143 29.460 -0.868 0.000 1.094 93 W HN 0.571 nan 8.180 nan 0.000 0.666 94 E N -0.533 119.423 120.200 -0.406 0.000 3.679 94 E HA -0.325 4.023 4.350 -0.003 0.000 0.309 94 E C 0.735 177.431 176.600 0.161 0.000 1.318 94 E CA 2.023 58.412 56.400 -0.018 0.000 1.822 94 E CB -1.567 28.124 29.700 -0.015 0.000 1.689 94 E HN 0.189 nan 8.360 nan 0.000 0.355 95 S N -0.446 115.344 115.700 0.150 0.000 2.715 95 S HA 0.642 5.110 4.470 -0.003 0.000 0.307 95 S C 1.071 175.873 174.600 0.336 0.000 1.119 95 S CA -0.277 58.047 58.200 0.207 0.000 0.937 95 S CB 1.785 65.062 63.200 0.128 0.000 1.150 95 S HN 0.608 nan 8.310 nan 0.000 0.521 96 G N 0.134 109.101 108.800 0.280 0.000 2.422 96 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.218 96 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.218 96 G C 1.171 176.264 174.900 0.321 0.000 1.146 96 G CA 0.971 46.195 45.100 0.208 0.000 0.769 96 G HN 0.647 nan 8.290 nan 0.000 0.547 97 L N 1.189 122.524 121.223 0.186 0.000 2.093 97 L HA 0.061 4.399 4.340 -0.003 0.000 0.208 97 L C 2.176 179.153 176.870 0.178 0.000 1.085 97 L CA 2.150 57.072 54.840 0.138 0.000 0.755 97 L CB -0.910 41.190 42.059 0.069 0.000 0.904 97 L HN 0.248 nan 8.230 nan 0.000 0.435 98 N N -0.218 118.597 118.700 0.193 0.000 2.106 98 N HA -0.138 4.600 4.740 -0.003 0.000 0.188 98 N C 1.857 177.518 175.510 0.251 0.000 1.029 98 N CA 1.614 54.777 53.050 0.188 0.000 0.848 98 N CB -0.251 38.328 38.487 0.153 0.000 1.007 98 N HN 0.468 nan 8.380 nan 0.000 0.423 99 A N 0.646 123.665 122.820 0.331 0.000 1.883 99 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 99 A C 2.211 180.001 177.584 0.344 0.000 1.186 99 A CA 1.567 53.772 52.037 0.279 0.000 0.624 99 A CB -0.582 18.710 19.000 0.488 0.000 0.822 99 A HN 0.295 nan 8.150 nan 0.000 0.444 100 M N -0.411 119.448 119.600 0.432 0.000 2.065 100 M HA -0.171 4.307 4.480 -0.003 0.000 0.259 100 M C 2.019 178.476 176.300 0.263 0.000 1.069 100 M CA 1.831 57.356 55.300 0.376 0.000 1.110 100 M CB -1.652 31.099 32.600 0.252 0.000 1.328 100 M HN 0.552 nan 8.290 nan 0.000 0.405 101 E N 0.231 120.550 120.200 0.199 0.000 2.070 101 E HA -0.190 4.158 4.350 -0.003 0.000 0.197 101 E C 2.054 178.749 176.600 0.159 0.000 1.004 101 E CA 1.467 57.959 56.400 0.153 0.000 0.805 101 E CB -0.239 29.535 29.700 0.123 0.000 0.744 101 E HN 0.530 nan 8.360 nan 0.000 0.451 102 A N 1.678 124.604 122.820 0.176 0.000 1.865 102 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 102 A C 2.457 180.116 177.584 0.124 0.000 1.191 102 A CA 2.030 54.165 52.037 0.163 0.000 0.623 102 A CB -0.849 18.272 19.000 0.202 0.000 0.826 102 A HN 0.314 nan 8.150 nan 0.000 0.444 103 A N -0.658 122.259 122.820 0.161 0.000 1.908 103 A HA -0.069 4.249 4.320 -0.003 0.000 0.218 103 A C 2.128 179.848 177.584 0.228 0.000 1.181 103 A CA 1.841 54.025 52.037 0.244 0.000 0.627 103 A CB -0.643 18.688 19.000 0.551 0.000 0.818 103 A HN 0.808 nan 8.150 nan 0.000 0.445 104 L N -0.635 120.712 121.223 0.208 0.000 2.079 104 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 104 L C 2.344 179.291 176.870 0.129 0.000 1.081 104 L CA 2.707 57.645 54.840 0.163 0.000 0.752 104 L CB -0.832 41.308 42.059 0.135 0.000 0.896 104 L HN 0.440 nan 8.230 nan 0.000 0.433 105 Q N -0.758 119.113 119.800 0.118 0.000 2.049 105 Q HA -0.159 4.179 4.340 -0.003 0.000 0.198 105 Q C 2.122 178.180 176.000 0.097 0.000 0.971 105 Q CA 1.964 57.826 55.803 0.099 0.000 0.833 105 Q CB -0.675 28.121 28.738 0.097 0.000 0.896 105 Q HN 0.507 nan 8.270 nan 0.000 0.434 106 L N 0.738 122.015 121.223 0.091 0.000 2.013 106 L HA -0.192 4.146 4.340 -0.003 0.000 0.212 106 L C 1.897 178.823 176.870 0.092 0.000 1.073 106 L CA 2.011 56.892 54.840 0.069 0.000 0.753 106 L CB -0.652 41.380 42.059 -0.044 0.000 0.890 106 L HN 0.196 nan 8.230 nan 0.000 0.432 107 E N 0.150 120.424 120.200 0.123 0.000 2.031 107 E HA -0.245 4.103 4.350 -0.003 0.000 0.193 107 E C 2.221 178.894 176.600 0.122 0.000 0.994 107 E CA 1.432 57.922 56.400 0.150 0.000 0.800 107 E CB -0.312 29.497 29.700 0.182 0.000 0.752 107 E HN 0.552 nan 8.360 nan 0.000 0.447 108 K N 0.621 121.084 120.400 0.105 0.000 2.160 108 K HA -0.183 4.135 4.320 -0.003 0.000 0.206 108 K C 1.951 178.599 176.600 0.080 0.000 1.047 108 K CA 1.394 57.732 56.287 0.085 0.000 0.930 108 K CB -0.122 32.423 32.500 0.075 0.000 0.720 108 K HN 0.005 nan 8.250 nan 0.000 0.450 109 N N -0.004 118.747 118.700 0.086 0.000 2.092 109 N HA -0.108 4.630 4.740 -0.003 0.000 0.189 109 N C 1.644 177.206 175.510 0.088 0.000 1.040 109 N CA 0.909 54.007 53.050 0.080 0.000 0.845 109 N CB -0.186 38.352 38.487 0.086 0.000 1.017 109 N HN -0.130 nan 8.380 nan 0.000 0.426 110 V N 1.315 121.296 119.914 0.111 0.000 2.469 110 V HA -0.230 3.888 4.120 -0.003 0.000 0.251 110 V C 2.004 178.169 176.094 0.118 0.000 1.064 110 V CA 1.652 64.029 62.300 0.128 0.000 1.066 110 V CB -0.749 31.174 31.823 0.167 0.000 0.667 110 V HN 0.419 nan 8.190 nan 0.000 0.461 111 N N 0.157 118.922 118.700 0.109 0.000 2.142 111 N HA -0.198 4.540 4.740 -0.003 0.000 0.186 111 N C 1.843 177.395 175.510 0.071 0.000 1.023 111 N CA 1.585 54.691 53.050 0.093 0.000 0.852 111 N CB -0.233 38.304 38.487 0.083 0.000 0.998 111 N HN 0.449 nan 8.380 nan 0.000 0.424 112 Q N 0.244 120.084 119.800 0.065 0.000 2.061 112 Q HA -0.085 4.253 4.340 -0.003 0.000 0.204 112 Q C 2.098 178.129 176.000 0.051 0.000 0.984 112 Q CA 1.991 57.825 55.803 0.053 0.000 0.846 112 Q CB -1.026 27.740 28.738 0.048 0.000 0.902 112 Q HN 0.353 nan 8.270 nan 0.000 0.421 113 S N -1.055 114.679 115.700 0.056 0.000 2.370 113 S HA -0.098 4.370 4.470 -0.003 0.000 0.226 113 S C 1.822 176.451 174.600 0.048 0.000 1.033 113 S CA 1.260 59.489 58.200 0.049 0.000 1.011 113 S CB -0.291 62.943 63.200 0.056 0.000 0.852 113 S HN 0.487 nan 8.310 nan 0.000 0.457 114 L N 0.752 122.009 121.223 0.057 0.000 2.056 114 L HA -0.037 4.301 4.340 -0.003 0.000 0.207 114 L C 2.445 179.357 176.870 0.070 0.000 1.078 114 L CA 1.022 55.891 54.840 0.049 0.000 0.749 114 L CB -0.495 41.602 42.059 0.063 0.000 0.901 114 L HN 0.336 nan 8.230 nan 0.000 0.433 115 L N -0.527 120.735 121.223 0.066 0.000 2.083 115 L HA -0.217 4.121 4.340 -0.003 0.000 0.209 115 L C 2.478 179.408 176.870 0.100 0.000 1.083 115 L CA 1.251 56.137 54.840 0.077 0.000 0.752 115 L CB -0.418 41.670 42.059 0.049 0.000 0.899 115 L HN 0.303 nan 8.230 nan 0.000 0.433 116 E N -0.120 120.121 120.200 0.068 0.000 2.072 116 E HA -0.243 4.105 4.350 -0.003 0.000 0.191 116 E C 2.079 178.711 176.600 0.053 0.000 0.985 116 E CA 0.925 57.356 56.400 0.053 0.000 0.801 116 E CB -0.106 29.614 29.700 0.034 0.000 0.750 116 E HN 0.230 nan 8.360 nan 0.000 0.452 117 L N 0.587 121.843 121.223 0.055 0.000 2.079 117 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 117 L C 2.183 179.091 176.870 0.062 0.000 1.081 117 L CA 2.025 56.891 54.840 0.043 0.000 0.752 117 L CB -0.515 41.563 42.059 0.031 0.000 0.896 117 L HN 0.155 nan 8.230 nan 0.000 0.433 118 H N -0.502 118.576 119.070 0.013 0.000 2.357 118 H HA -0.157 4.397 4.556 -0.003 0.000 0.301 118 H C 2.354 177.693 175.328 0.019 0.000 1.082 118 H CA 2.167 58.228 56.048 0.021 0.000 1.342 118 H CB 0.072 29.847 29.762 0.022 0.000 1.389 118 H HN 0.349 nan 8.280 nan 0.000 0.511 119 K N -0.281 120.151 120.400 0.054 0.000 2.097 119 K HA -0.127 4.191 4.320 -0.003 0.000 0.206 119 K C 2.089 178.659 176.600 -0.050 0.000 1.049 119 K CA 1.207 57.495 56.287 0.000 0.000 0.933 119 K CB -0.191 32.335 32.500 0.044 0.000 0.717 119 K HN 0.280 nan 8.250 nan 0.000 0.442 120 L N 0.883 122.086 121.223 -0.034 0.000 2.017 120 L HA -0.077 4.261 4.340 -0.003 0.000 0.208 120 L C 2.128 178.958 176.870 -0.066 0.000 1.073 120 L CA 2.203 57.018 54.840 -0.041 0.000 0.745 120 L CB -0.862 41.179 42.059 -0.029 0.000 0.894 120 L HN 0.191 nan 8.230 nan 0.000 0.432 121 A N -1.964 120.803 122.820 -0.090 0.000 2.067 121 A HA -0.142 4.176 4.320 -0.003 0.000 0.219 121 A C 2.202 179.712 177.584 -0.124 0.000 1.158 121 A CA 1.977 53.958 52.037 -0.093 0.000 0.661 121 A CB -0.979 17.969 19.000 -0.087 0.000 0.801 121 A HN 0.541 nan 8.150 nan 0.000 0.452 122 T N -0.031 114.414 114.554 -0.181 0.000 2.978 122 T HA -0.051 4.297 4.350 -0.003 0.000 0.262 122 T C 1.171 175.830 174.700 -0.069 0.000 1.063 122 T CA 1.266 63.279 62.100 -0.145 0.000 1.140 122 T CB -0.254 68.516 68.868 -0.164 0.000 0.886 122 T HN 0.448 nan 8.240 nan 0.000 0.470 123 D N 0.998 121.363 120.400 -0.058 0.000 2.317 123 D HA 0.017 4.655 4.640 -0.003 0.000 0.211 123 D C 1.736 178.017 176.300 -0.033 0.000 0.966 123 D CA 0.709 54.688 54.000 -0.036 0.000 0.876 123 D CB 0.067 40.849 40.800 -0.030 0.000 0.927 123 D HN 0.155 nan 8.370 nan 0.000 0.519 124 K N 0.415 120.791 120.400 -0.039 0.000 2.372 124 K HA 0.104 4.422 4.320 -0.003 0.000 0.200 124 K C -0.266 176.325 176.600 -0.015 0.000 1.022 124 K CA -0.305 55.964 56.287 -0.031 0.000 1.125 124 K CB 0.067 32.541 32.500 -0.043 0.000 0.855 124 K HN -0.027 nan 8.250 nan 0.000 0.524 125 N N 2.393 121.083 118.700 -0.017 0.000 2.705 125 N HA -0.203 4.535 4.740 -0.003 0.000 0.255 125 N C -0.885 174.637 175.510 0.020 0.000 1.008 125 N CA 0.776 53.825 53.050 -0.002 0.000 0.742 125 N CB -0.755 37.735 38.487 0.005 0.000 0.906 125 N HN 0.165 nan 8.380 nan 0.000 0.541 126 D N -0.353 120.060 120.400 0.023 0.000 2.485 126 D HA 0.190 4.828 4.640 -0.003 0.000 0.256 126 D C -1.295 175.051 176.300 0.077 0.000 1.141 126 D CA -2.365 51.678 54.000 0.073 0.000 0.942 126 D CB 0.894 41.756 40.800 0.102 0.000 1.003 126 D HN 0.130 nan 8.370 nan 0.000 0.507 127 P HA -0.227 nan 4.420 nan 0.000 0.215 127 P C 1.337 178.705 177.300 0.114 0.000 1.153 127 P CA 1.205 64.354 63.100 0.082 0.000 0.853 127 P CB 0.301 32.048 31.700 0.079 0.000 0.788 128 H N -0.040 119.075 119.070 0.074 0.000 2.319 128 H HA -0.137 4.417 4.556 -0.003 0.000 0.299 128 H C 1.981 177.393 175.328 0.140 0.000 1.092 128 H CA 1.686 57.789 56.048 0.093 0.000 1.302 128 H CB -0.831 28.962 29.762 0.052 0.000 1.373 128 H HN -0.065 nan 8.280 nan 0.000 0.497 129 L N -0.163 121.123 121.223 0.104 0.000 2.027 129 L HA -0.130 4.208 4.340 -0.003 0.000 0.206 129 L C 2.481 179.423 176.870 0.120 0.000 1.074 129 L CA 1.575 56.477 54.840 0.103 0.000 0.745 129 L CB -1.093 41.066 42.059 0.166 0.000 0.898 129 L HN 0.504 nan 8.230 nan 0.000 0.433 130 C N -0.235 119.114 119.300 0.083 0.000 2.398 130 C HA -0.226 4.232 4.460 -0.003 0.000 0.276 130 C C 2.533 177.657 174.990 0.223 0.000 1.222 130 C CA 1.289 60.388 59.018 0.136 0.000 1.746 130 C CB -1.157 26.605 27.740 0.038 0.000 2.039 130 C HN 0.710 nan 8.230 nan 0.000 0.470 131 D N -0.581 119.892 120.400 0.122 0.000 2.084 131 D HA -0.176 4.462 4.640 -0.003 0.000 0.194 131 D C 1.894 178.243 176.300 0.083 0.000 0.990 131 D CA 1.079 55.127 54.000 0.080 0.000 0.826 131 D CB -0.355 40.468 40.800 0.037 0.000 0.971 131 D HN 0.428 nan 8.370 nan 0.000 0.453 132 F N 0.644 120.547 119.950 -0.079 0.000 2.184 132 F HA -0.175 4.350 4.527 -0.003 0.000 0.301 132 F C 1.813 177.715 175.800 0.171 0.000 1.076 132 F CA 1.418 59.431 58.000 0.022 0.000 1.295 132 F CB -0.112 38.829 39.000 -0.099 0.000 1.026 132 F HN 0.085 nan 8.300 nan 0.000 0.494 133 I N -0.370 120.301 120.570 0.168 0.000 2.339 133 I HA -0.183 3.985 4.170 -0.003 0.000 0.245 133 I C 2.227 178.385 176.117 0.068 0.000 1.096 133 I CA 1.015 62.391 61.300 0.127 0.000 1.408 133 I CB -0.623 37.470 38.000 0.155 0.000 1.092 133 I HN 0.055 nan 8.210 nan 0.000 0.423 134 E N 0.748 120.973 120.200 0.042 0.000 2.070 134 E HA -0.262 4.086 4.350 -0.003 0.000 0.197 134 E C 2.172 178.732 176.600 -0.067 0.000 1.004 134 E CA 2.286 58.666 56.400 -0.033 0.000 0.805 134 E CB -0.255 29.433 29.700 -0.019 0.000 0.744 134 E HN 0.616 nan 8.360 nan 0.000 0.451 135 T N -1.865 112.626 114.554 -0.106 0.000 2.937 135 T HA -0.051 4.297 4.350 -0.003 0.000 0.260 135 T C 1.700 176.184 174.700 -0.360 0.000 1.051 135 T CA 0.735 62.699 62.100 -0.228 0.000 1.141 135 T CB -0.069 68.630 68.868 -0.283 0.000 0.879 135 T HN 0.172 nan 8.240 nan 0.000 0.459 136 H N -0.927 117.985 119.070 -0.263 0.000 2.595 136 H HA 0.280 4.834 4.556 -0.003 0.000 0.265 136 H C 0.664 175.691 175.328 -0.501 0.000 0.953 136 H CA 0.625 56.431 56.048 -0.403 0.000 1.197 136 H CB 0.508 29.870 29.762 -0.667 0.000 1.438 136 H HN 0.462 nan 8.280 nan 0.000 0.531 137 Y N -1.057 119.128 120.300 -0.191 0.000 2.731 137 Y HA 0.112 4.661 4.550 -0.003 0.000 0.269 137 Y C 2.274 178.116 175.900 -0.097 0.000 1.156 137 Y CA -0.273 57.721 58.100 -0.176 0.000 1.191 137 Y CB 0.120 38.495 38.460 -0.142 0.000 1.382 137 Y HN -0.110 nan 8.280 nan 0.000 0.477 138 L N 1.206 122.474 121.223 0.075 0.000 1.932 138 L HA -0.298 4.040 4.340 -0.003 0.000 0.217 138 L C 1.859 178.724 176.870 -0.008 0.000 1.077 138 L CA 2.515 57.362 54.840 0.013 0.000 0.765 138 L CB -0.814 41.217 42.059 -0.048 0.000 0.888 138 L HN 0.463 nan 8.230 nan 0.000 0.433 139 N N -0.905 117.773 118.700 -0.037 0.000 2.430 139 N HA -0.216 4.522 4.740 -0.003 0.000 0.186 139 N C 1.997 177.490 175.510 -0.028 0.000 1.032 139 N CA 1.025 54.052 53.050 -0.038 0.000 0.893 139 N CB -0.474 37.979 38.487 -0.056 0.000 0.957 139 N HN 0.401 nan 8.380 nan 0.000 0.442 140 C N 1.026 120.305 119.300 -0.034 0.000 2.500 140 C HA 0.037 4.495 4.460 -0.003 0.000 0.279 140 C C 2.821 177.830 174.990 0.033 0.000 1.288 140 C CA 0.623 59.631 59.018 -0.018 0.000 1.710 140 C CB -0.698 27.001 27.740 -0.068 0.000 2.052 140 C HN 0.391 nan 8.230 nan 0.000 0.488 141 Q N 0.670 120.501 119.800 0.051 0.000 2.124 141 Q HA -0.098 4.240 4.340 -0.003 0.000 0.202 141 Q C 2.359 178.396 176.000 0.061 0.000 0.977 141 Q CA 1.667 57.521 55.803 0.084 0.000 0.850 141 Q CB -0.671 28.127 28.738 0.100 0.000 0.901 141 Q HN 0.683 nan 8.270 nan 0.000 0.429 142 V N -0.234 119.701 119.914 0.034 0.000 2.407 142 V HA -0.264 3.854 4.120 -0.003 0.000 0.248 142 V C 2.451 178.557 176.094 0.020 0.000 1.055 142 V CA 1.481 63.794 62.300 0.023 0.000 1.049 142 V CB -0.737 31.089 31.823 0.005 0.000 0.662 142 V HN 0.331 nan 8.190 nan 0.000 0.455 143 C N 0.155 119.466 119.300 0.017 0.000 2.450 143 C HA 0.068 4.526 4.460 -0.003 0.000 0.279 143 C C 3.073 178.080 174.990 0.029 0.000 1.335 143 C CA 0.586 59.612 59.018 0.013 0.000 1.749 143 C CB -1.155 26.589 27.740 0.007 0.000 1.963 143 C HN 0.628 nan 8.230 nan 0.000 0.501 144 A N 0.576 123.428 122.820 0.052 0.000 1.873 144 A HA -0.084 4.234 4.320 -0.003 0.000 0.215 144 A C 1.976 179.612 177.584 0.086 0.000 1.186 144 A CA 1.458 53.543 52.037 0.080 0.000 0.616 144 A CB -0.534 18.530 19.000 0.107 0.000 0.823 144 A HN 0.567 nan 8.150 nan 0.000 0.442 145 I N -0.537 120.078 120.570 0.076 0.000 2.179 145 I HA -0.248 3.920 4.170 -0.003 0.000 0.242 145 I C 2.521 178.658 176.117 0.033 0.000 1.088 145 I CA 1.848 63.190 61.300 0.070 0.000 1.357 145 I CB -0.228 37.809 38.000 0.062 0.000 1.051 145 I HN 0.259 nan 8.210 nan 0.000 0.409 146 K N 0.962 121.369 120.400 0.011 0.000 2.103 146 K HA -0.172 4.147 4.320 -0.003 0.000 0.207 146 K C 2.049 178.608 176.600 -0.068 0.000 1.048 146 K CA 1.800 58.075 56.287 -0.020 0.000 0.930 146 K CB -0.708 31.781 32.500 -0.019 0.000 0.716 146 K HN 0.331 nan 8.250 nan 0.000 0.444 147 C N 0.019 119.276 119.300 -0.072 0.000 2.496 147 C HA 0.006 4.464 4.460 -0.003 0.000 0.281 147 C C 2.538 177.335 174.990 -0.323 0.000 1.250 147 C CA 0.707 59.606 59.018 -0.197 0.000 1.717 147 C CB -1.085 26.629 27.740 -0.044 0.000 2.082 147 C HN 0.518 nan 8.230 nan 0.000 0.472 148 L N 0.991 122.192 121.223 -0.037 0.000 2.034 148 L HA -0.190 4.148 4.340 -0.003 0.000 0.217 148 L C 2.771 179.646 176.870 0.008 0.000 1.077 148 L CA 2.008 56.904 54.840 0.093 0.000 0.769 148 L CB -1.314 40.853 42.059 0.180 0.000 0.890 148 L HN 0.586 nan 8.230 nan 0.000 0.435 149 G N -0.534 108.256 108.800 -0.015 0.000 2.476 149 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.218 149 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.218 149 G C 1.147 176.016 174.900 -0.051 0.000 1.164 149 G CA 1.157 46.249 45.100 -0.013 0.000 0.768 149 G HN 0.322 nan 8.290 nan 0.000 0.560 150 D N -0.005 120.314 120.400 -0.135 0.000 2.123 150 D HA -0.092 4.546 4.640 -0.003 0.000 0.196 150 D C 2.266 178.523 176.300 -0.071 0.000 0.992 150 D CA 0.946 54.864 54.000 -0.136 0.000 0.833 150 D CB -0.352 40.319 40.800 -0.215 0.000 0.954 150 D HN 0.354 nan 8.370 nan 0.000 0.455 151 H N 0.046 119.139 119.070 0.039 0.000 2.321 151 H HA -0.030 4.524 4.556 -0.003 0.000 0.300 151 H C 2.486 177.731 175.328 -0.138 0.000 1.087 151 H CA 0.654 56.717 56.048 0.024 0.000 1.319 151 H CB -0.702 29.079 29.762 0.031 0.000 1.379 151 H HN 0.034 nan 8.280 nan 0.000 0.501 152 V N 0.861 120.804 119.914 0.047 0.000 2.282 152 V HA -0.282 3.837 4.120 -0.003 0.000 0.249 152 V C 2.500 178.582 176.094 -0.021 0.000 1.057 152 V CA 2.346 64.650 62.300 0.006 0.000 1.032 152 V CB -1.004 30.844 31.823 0.042 0.000 0.645 152 V HN 0.454 nan 8.190 nan 0.000 0.447 153 T N 0.320 114.870 114.554 -0.006 0.000 2.652 153 T HA -0.193 4.155 4.350 -0.003 0.000 0.267 153 T C 1.863 176.560 174.700 -0.005 0.000 1.039 153 T CA 1.790 63.888 62.100 -0.003 0.000 1.153 153 T CB -0.423 68.446 68.868 0.002 0.000 0.863 153 T HN 0.448 nan 8.240 nan 0.000 0.428 154 N N 1.117 119.822 118.700 0.008 0.000 2.166 154 N HA 0.031 4.770 4.740 -0.003 0.000 0.186 154 N C 1.935 177.413 175.510 -0.054 0.000 1.019 154 N CA 0.795 53.865 53.050 0.033 0.000 0.856 154 N CB -0.452 38.148 38.487 0.188 0.000 0.993 154 N HN 0.341 nan 8.380 nan 0.000 0.426 155 L N 0.871 121.968 121.223 -0.211 0.000 2.046 155 L HA -0.107 4.231 4.340 -0.003 0.000 0.208 155 L C 2.567 179.390 176.870 -0.078 0.000 1.077 155 L CA 1.066 55.764 54.840 -0.237 0.000 0.747 155 L CB -0.222 41.638 42.059 -0.333 0.000 0.896 155 L HN 0.103 nan 8.230 nan 0.000 0.432 156 R N 0.244 120.716 120.500 -0.047 0.000 2.070 156 R HA -0.167 4.171 4.340 -0.003 0.000 0.233 156 R C 2.124 178.423 176.300 -0.001 0.000 1.137 156 R CA 1.412 57.505 56.100 -0.012 0.000 0.945 156 R CB -0.214 30.085 30.300 -0.002 0.000 0.845 156 R HN 0.258 nan 8.270 nan 0.000 0.430 157 K N -0.053 120.347 120.400 0.001 0.000 2.574 157 K HA -0.035 4.284 4.320 -0.003 0.000 0.193 157 K C 1.540 178.152 176.600 0.020 0.000 1.035 157 K CA 0.773 57.067 56.287 0.012 0.000 0.982 157 K CB 0.142 32.651 32.500 0.015 0.000 0.795 157 K HN 0.212 nan 8.250 nan 0.000 0.491 158 M N -1.386 118.227 119.600 0.021 0.000 2.382 158 M HA 0.097 4.575 4.480 -0.003 0.000 0.247 158 M C 0.893 177.216 176.300 0.039 0.000 1.104 158 M CA 0.401 55.725 55.300 0.040 0.000 1.030 158 M CB 1.212 33.852 32.600 0.066 0.000 1.424 158 M HN 0.372 nan 8.290 nan 0.000 0.486 159 G N 0.269 109.086 108.800 0.028 0.000 2.229 159 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.189 159 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.189 159 G C 0.213 175.131 174.900 0.030 0.000 1.000 159 G CA -0.180 44.938 45.100 0.029 0.000 0.663 159 G HN 0.596 nan 8.290 nan 0.000 0.493 160 A N 1.061 123.898 122.820 0.028 0.000 2.406 160 A HA 0.679 4.997 4.320 -0.003 0.000 0.243 160 A C -0.088 177.511 177.584 0.025 0.000 1.082 160 A CA -0.089 51.965 52.037 0.029 0.000 0.786 160 A CB 0.621 19.631 19.000 0.017 0.000 1.029 160 A HN 0.142 nan 8.150 nan 0.000 0.495 161 P HA -0.060 nan 4.420 nan 0.000 0.230 161 P C 0.881 178.206 177.300 0.041 0.000 1.168 161 P CA 0.868 63.994 63.100 0.043 0.000 0.793 161 P CB 0.163 31.893 31.700 0.050 0.000 0.851 162 E N 0.644 120.864 120.200 0.034 0.000 2.130 162 E HA -0.127 4.221 4.350 -0.003 0.000 0.196 162 E C 0.873 177.493 176.600 0.033 0.000 0.998 162 E CA 0.856 57.274 56.400 0.030 0.000 0.806 162 E CB -1.152 28.562 29.700 0.024 0.000 0.738 162 E HN 0.094 nan 8.360 nan 0.000 0.459 163 S N 0.439 116.162 115.700 0.038 0.000 2.448 163 S HA 0.354 4.822 4.470 -0.003 0.000 0.279 163 S C 0.947 175.584 174.600 0.061 0.000 1.195 163 S CA 0.010 58.237 58.200 0.045 0.000 1.051 163 S CB 1.057 64.285 63.200 0.047 0.000 0.948 163 S HN 0.327 nan 8.310 nan 0.000 0.493 164 G N 4.279 113.113 108.800 0.057 0.000 2.494 164 G HA2 -0.040 3.918 3.960 -0.003 0.000 0.216 164 G HA3 -0.040 3.918 3.960 -0.003 0.000 0.216 164 G C 1.150 176.115 174.900 0.109 0.000 1.140 164 G CA 0.289 45.434 45.100 0.074 0.000 0.801 164 G HN 0.662 nan 8.290 nan 0.000 0.536 165 L N 1.253 122.528 121.223 0.086 0.000 2.093 165 L HA 0.255 4.593 4.340 -0.003 0.000 0.208 165 L C 3.002 179.989 176.870 0.196 0.000 1.085 165 L CA 1.868 56.774 54.840 0.110 0.000 0.755 165 L CB -0.497 41.596 42.059 0.057 0.000 0.904 165 L HN 0.197 nan 8.230 nan 0.000 0.435 166 A N -0.517 122.395 122.820 0.153 0.000 1.865 166 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 166 A C 2.157 179.886 177.584 0.241 0.000 1.191 166 A CA 1.980 54.118 52.037 0.168 0.000 0.623 166 A CB -0.697 18.366 19.000 0.106 0.000 0.826 166 A HN 0.591 nan 8.150 nan 0.000 0.444 167 E N -1.661 118.672 120.200 0.221 0.000 2.077 167 E HA -0.226 4.123 4.350 -0.003 0.000 0.193 167 E C 1.901 178.730 176.600 0.382 0.000 0.989 167 E CA 1.468 58.038 56.400 0.285 0.000 0.800 167 E CB -0.389 29.389 29.700 0.130 0.000 0.746 167 E HN 0.792 nan 8.360 nan 0.000 0.452 168 Y N 1.880 122.297 120.300 0.196 0.000 2.053 168 Y HA -0.262 4.286 4.550 -0.003 0.000 0.277 168 Y C 2.150 178.173 175.900 0.205 0.000 1.159 168 Y CA 1.698 59.904 58.100 0.177 0.000 1.125 168 Y CB -0.363 38.166 38.460 0.114 0.000 0.969 168 Y HN -0.076 nan 8.280 nan 0.000 0.492 169 L N -1.119 120.344 121.223 0.400 0.000 2.127 169 L HA -0.220 4.118 4.340 -0.003 0.000 0.211 169 L C 2.307 179.337 176.870 0.266 0.000 1.089 169 L CA 1.422 56.469 54.840 0.345 0.000 0.757 169 L CB -0.682 41.585 42.059 0.346 0.000 0.899 169 L HN 0.312 nan 8.230 nan 0.000 0.434 170 F N 1.179 121.204 119.950 0.126 0.000 2.206 170 F HA -0.213 4.312 4.527 -0.002 0.000 0.298 170 F C 2.179 177.926 175.800 -0.088 0.000 1.090 170 F CA 1.793 59.819 58.000 0.043 0.000 1.323 170 F CB -0.130 38.925 39.000 0.092 0.000 1.028 170 F HN 0.110 nan 8.300 nan 0.000 0.492 171 D N -0.287 120.185 120.400 0.120 0.000 2.178 171 D HA -0.167 4.471 4.640 -0.003 0.000 0.201 171 D C 2.017 178.138 176.300 -0.299 0.000 0.980 171 D CA 1.211 55.158 54.000 -0.088 0.000 0.842 171 D CB 0.109 41.017 40.800 0.179 0.000 0.948 171 D HN 0.059 nan 8.370 nan 0.000 0.472 172 K N -0.306 119.915 120.400 -0.299 0.000 2.017 172 K HA -0.031 4.287 4.320 -0.003 0.000 0.207 172 K C 2.309 178.666 176.600 -0.404 0.000 1.035 172 K CA 0.998 57.058 56.287 -0.378 0.000 0.947 172 K CB -1.043 31.197 32.500 -0.433 0.000 0.749 172 K HN 0.409 nan 8.250 nan 0.000 0.443 173 H N 0.503 119.431 119.070 -0.237 0.000 2.321 173 H HA -0.036 4.519 4.556 -0.003 0.000 0.300 173 H C 1.902 177.027 175.328 -0.339 0.000 1.087 173 H CA 1.761 57.672 56.048 -0.227 0.000 1.319 173 H CB 0.068 29.744 29.762 -0.142 0.000 1.379 173 H HN 0.221 nan 8.280 nan 0.000 0.501 174 T N 0.791 115.065 114.554 -0.466 0.000 2.983 174 T HA 0.105 4.453 4.350 -0.003 0.000 0.250 174 T C 2.178 176.460 174.700 -0.697 0.000 1.037 174 T CA 0.238 61.943 62.100 -0.657 0.000 1.142 174 T CB 0.094 68.281 68.868 -1.135 0.000 0.876 174 T HN 0.126 nan 8.240 nan 0.000 0.455 175 L N 0.690 121.401 121.223 -0.854 0.000 2.592 175 L HA 0.347 4.686 4.340 -0.003 0.000 0.227 175 L C 1.336 177.941 176.870 -0.441 0.000 1.127 175 L CA -0.343 54.071 54.840 -0.711 0.000 0.884 175 L CB -0.167 41.335 42.059 -0.928 0.000 1.065 175 L HN 0.191 nan 8.230 nan 0.000 0.457 176 G N 0.000 108.569 108.800 -0.386 0.000 5.446 176 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 176 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 176 G CA 0.000 44.931 45.100 -0.282 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925