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 1gzs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQTIKCVVVG DGAVGKTCLL ISYTTNKFPS EYVPTVFDNY AVTVMIGGEP DATA SEQUENCE YTLGLFDTAG QEDYDRLRPL SYPQTDVFLV CFSVVSPSSF ENVKEKWVPE DATA SEQUENCE ITHHCPKTPF LLVGTQIDLR DDPSTIEKLA KNKQKPITPE TAEKLARDLK DATA SEQUENCE AVKYVECSAL TQKGLKNVFD EAILAALE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.181 176.300 -0.198 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.537 32.600 -0.104 0.000 1.302 2 Q N 2.090 121.649 119.800 -0.402 0.000 2.226 2 Q HA 0.562 4.902 4.340 0.000 0.000 0.256 2 Q C -0.523 175.232 176.000 -0.409 0.000 0.962 2 Q CA 0.161 55.601 55.803 -0.604 0.000 0.887 2 Q CB 1.984 29.852 28.738 -1.449 0.000 1.282 2 Q HN 0.506 nan 8.270 nan 0.000 0.449 3 T N -1.962 112.494 114.554 -0.163 0.000 2.906 3 T HA 0.833 5.183 4.350 0.000 0.000 0.295 3 T C -0.224 174.578 174.700 0.171 0.000 1.075 3 T CA -0.711 61.422 62.100 0.055 0.000 1.005 3 T CB 1.038 69.946 68.868 0.066 0.000 1.136 3 T HN 0.438 nan 8.240 nan 0.000 0.498 4 I N 1.215 121.916 120.570 0.218 0.000 2.512 4 I HA 0.409 4.579 4.170 0.000 0.000 0.287 4 I C -0.563 175.667 176.117 0.188 0.000 1.069 4 I CA -0.850 60.569 61.300 0.198 0.000 1.056 4 I CB 2.367 40.490 38.000 0.205 0.000 1.229 4 I HN 0.665 nan 8.210 nan 0.000 0.429 5 K N 6.231 126.727 120.400 0.160 0.000 2.281 5 K HA 0.476 4.796 4.320 0.000 0.000 0.272 5 K C -1.192 175.488 176.600 0.134 0.000 1.048 5 K CA -0.333 56.084 56.287 0.216 0.000 0.898 5 K CB 1.349 33.937 32.500 0.146 0.000 1.128 5 K HN 0.697 nan 8.250 nan 0.000 0.460 6 C N 5.163 124.582 119.300 0.198 0.000 2.322 6 C HA 0.624 5.085 4.460 0.000 0.000 0.324 6 C C -0.798 174.294 174.990 0.171 0.000 1.284 6 C CA -0.437 58.645 59.018 0.106 0.000 1.606 6 C CB 0.327 28.146 27.740 0.133 0.000 2.251 6 C HN 0.618 nan 8.230 nan 0.000 0.502 7 V N 6.991 126.925 119.914 0.032 0.000 2.448 7 V HA 0.429 4.550 4.120 0.000 0.000 0.295 7 V C -0.177 176.036 176.094 0.197 0.000 1.025 7 V CA -0.463 61.934 62.300 0.161 0.000 0.859 7 V CB 1.702 33.612 31.823 0.145 0.000 0.988 7 V HN 0.726 nan 8.190 nan 0.000 0.431 8 V N 6.254 126.268 119.914 0.167 0.000 2.348 8 V HA 0.509 4.629 4.120 0.000 0.000 0.270 8 V C 0.139 176.251 176.094 0.030 0.000 1.037 8 V CA -0.310 62.035 62.300 0.075 0.000 0.872 8 V CB 1.237 33.065 31.823 0.009 0.000 1.002 8 V HN 0.747 nan 8.190 nan 0.000 0.464 9 V N 2.226 122.107 119.914 -0.055 0.000 3.113 9 V HA 1.166 5.286 4.120 0.000 0.000 0.316 9 V C 0.148 175.835 176.094 -0.679 0.000 1.125 9 V CA -0.100 62.004 62.300 -0.328 0.000 1.026 9 V CB 1.604 33.289 31.823 -0.231 0.000 1.080 9 V HN 1.438 nan 8.190 nan 0.000 0.444 10 G N 0.525 108.447 108.800 -1.463 0.000 2.339 10 G HA2 0.233 4.194 3.960 0.000 0.000 0.381 10 G HA3 0.233 4.194 3.960 0.000 0.000 0.381 10 G C -1.542 172.895 174.900 -0.771 0.000 1.400 10 G CA -0.574 43.679 45.100 -1.412 0.000 1.002 10 G HN 0.971 nan 8.290 nan 0.000 0.633 11 D N -0.051 120.289 120.400 -0.100 0.000 2.419 11 D HA 0.438 5.078 4.640 0.000 0.000 0.236 11 D C 1.342 177.684 176.300 0.070 0.000 1.165 11 D CA 1.323 55.455 54.000 0.219 0.000 0.882 11 D CB 0.614 41.581 40.800 0.280 0.000 1.201 11 D HN 0.809 nan 8.370 nan 0.000 0.443 12 G N -0.319 108.539 108.800 0.096 0.000 2.544 12 G HA2 0.378 4.338 3.960 0.000 0.000 0.242 12 G HA3 0.378 4.338 3.960 0.000 0.000 0.242 12 G C 0.591 175.519 174.900 0.045 0.000 1.247 12 G CA 0.143 45.271 45.100 0.046 0.000 0.840 12 G HN 0.930 nan 8.290 nan 0.000 0.578 13 A N 0.396 123.233 122.820 0.029 0.000 2.952 13 A HA -0.163 4.157 4.320 0.000 0.000 0.252 13 A C 1.437 179.039 177.584 0.030 0.000 1.323 13 A CA 1.014 53.070 52.037 0.031 0.000 0.957 13 A CB -1.774 17.250 19.000 0.041 0.000 1.130 13 A HN 1.323 nan 8.150 nan 0.000 0.799 14 V N -1.014 118.910 119.914 0.017 0.000 3.650 14 V HA 0.436 4.556 4.120 0.000 0.000 0.271 14 V C 1.976 178.058 176.094 -0.021 0.000 1.281 14 V CA 1.440 63.744 62.300 0.007 0.000 1.120 14 V CB -0.001 31.824 31.823 0.003 0.000 0.856 14 V HN 2.315 nan 8.190 nan 0.000 0.443 15 G N 0.756 109.547 108.800 -0.015 0.000 2.142 15 G HA2 -0.258 3.702 3.960 0.000 0.000 0.225 15 G HA3 -0.258 3.702 3.960 0.000 0.000 0.225 15 G C 0.748 175.630 174.900 -0.030 0.000 1.015 15 G CA 0.554 45.646 45.100 -0.013 0.000 0.716 15 G HN 0.436 nan 8.290 nan 0.000 0.508 16 K N -0.563 119.810 120.400 -0.044 0.000 2.002 16 K HA -0.061 4.259 4.320 0.000 0.000 0.209 16 K C 2.653 179.214 176.600 -0.065 0.000 1.048 16 K CA 1.911 58.160 56.287 -0.063 0.000 0.930 16 K CB -0.292 32.164 32.500 -0.072 0.000 0.714 16 K HN 0.353 nan 8.250 nan 0.000 0.438 17 T N 0.881 115.412 114.554 -0.038 0.000 2.708 17 T HA -0.205 4.146 4.350 0.000 0.000 0.266 17 T C 2.085 176.774 174.700 -0.019 0.000 1.037 17 T CA 1.272 63.356 62.100 -0.027 0.000 1.146 17 T CB -0.568 68.318 68.868 0.030 0.000 0.865 17 T HN 0.372 nan 8.240 nan 0.000 0.435 18 C N 2.169 121.473 119.300 0.008 0.000 2.413 18 C HA -0.051 4.409 4.460 0.000 0.000 0.276 18 C C 2.641 177.668 174.990 0.063 0.000 1.248 18 C CA 1.062 60.108 59.018 0.047 0.000 1.742 18 C CB -1.503 26.289 27.740 0.088 0.000 2.017 18 C HN 0.673 nan 8.230 nan 0.000 0.481 19 L N -0.095 121.150 121.223 0.037 0.000 2.217 19 L HA 0.091 4.431 4.340 0.000 0.000 0.211 19 L C 2.145 179.067 176.870 0.086 0.000 1.107 19 L CA 1.819 56.701 54.840 0.071 0.000 0.783 19 L CB -1.097 40.983 42.059 0.034 0.000 0.919 19 L HN 0.293 nan 8.230 nan 0.000 0.442 20 L N -0.549 120.638 121.223 -0.060 0.000 2.072 20 L HA -0.084 4.256 4.340 0.000 0.000 0.205 20 L C 2.625 179.428 176.870 -0.112 0.000 1.079 20 L CA 1.222 55.889 54.840 -0.288 0.000 0.752 20 L CB -0.332 41.161 42.059 -0.943 0.000 0.906 20 L HN 0.266 nan 8.230 nan 0.000 0.436 21 I N -1.106 119.481 120.570 0.028 0.000 2.202 21 I HA -0.305 3.865 4.170 0.000 0.000 0.242 21 I C 2.812 178.983 176.117 0.089 0.000 1.091 21 I CA 1.359 62.752 61.300 0.156 0.000 1.368 21 I CB -0.284 37.782 38.000 0.110 0.000 1.058 21 I HN 0.208 nan 8.210 nan 0.000 0.410 22 S N 0.030 115.788 115.700 0.096 0.000 2.400 22 S HA -0.276 4.195 4.470 0.000 0.000 0.232 22 S C 2.127 176.800 174.600 0.122 0.000 1.025 22 S CA 1.539 59.812 58.200 0.121 0.000 0.993 22 S CB -0.388 62.923 63.200 0.184 0.000 0.808 22 S HN 0.516 nan 8.310 nan 0.000 0.478 23 Y N 2.217 122.505 120.300 -0.019 0.000 2.286 23 Y HA 0.019 4.569 4.550 0.000 0.000 0.293 23 Y C 2.600 178.425 175.900 -0.125 0.000 1.124 23 Y CA 1.949 59.996 58.100 -0.087 0.000 1.178 23 Y CB -0.823 37.498 38.460 -0.232 0.000 1.010 23 Y HN 0.449 nan 8.280 nan 0.000 0.536 24 T N -3.643 110.783 114.554 -0.213 0.000 3.067 24 T HA -0.048 4.303 4.350 0.000 0.000 0.261 24 T C 1.572 176.162 174.700 -0.184 0.000 1.110 24 T CA 1.147 63.085 62.100 -0.269 0.000 1.113 24 T CB -0.776 68.085 68.868 -0.012 0.000 0.917 24 T HN 0.454 nan 8.240 nan 0.000 0.499 25 T N -1.187 113.305 114.554 -0.103 0.000 3.014 25 T HA 0.217 4.567 4.350 0.000 0.000 0.250 25 T C 0.802 175.453 174.700 -0.081 0.000 1.060 25 T CA 0.175 62.226 62.100 -0.083 0.000 1.040 25 T CB -0.754 68.085 68.868 -0.048 0.000 0.971 25 T HN 0.531 nan 8.240 nan 0.000 0.497 26 N N 1.491 120.139 118.700 -0.086 0.000 2.756 26 N HA -0.180 4.560 4.740 0.000 0.000 0.248 26 N C -1.000 174.508 175.510 -0.003 0.000 1.062 26 N CA 0.686 53.704 53.050 -0.055 0.000 0.696 26 N CB -0.871 37.566 38.487 -0.083 0.000 0.946 26 N HN 0.905 nan 8.380 nan 0.000 0.548 27 K N -1.023 119.393 120.400 0.027 0.000 2.712 27 K HA 0.143 4.463 4.320 0.000 0.000 0.274 27 K C -1.118 175.535 176.600 0.089 0.000 1.025 27 K CA -0.902 55.420 56.287 0.058 0.000 0.904 27 K CB 0.070 32.583 32.500 0.021 0.000 1.392 27 K HN -0.019 nan 8.250 nan 0.000 0.392 28 F N 5.154 125.108 119.950 0.006 0.000 2.504 28 F HA 0.261 4.789 4.527 0.000 0.000 0.369 28 F C -1.809 173.994 175.800 0.005 0.000 1.082 28 F CA -1.916 56.088 58.000 0.005 0.000 1.216 28 F CB 0.682 39.684 39.000 0.005 0.000 1.108 28 F HN 0.390 nan 8.300 nan 0.000 0.554 29 P HA 0.020 nan 4.420 nan 0.000 0.264 29 P C -0.582 176.147 177.300 -0.952 0.000 1.537 29 P CA 0.023 62.719 63.100 -0.673 0.000 1.189 29 P CB 0.188 31.614 31.700 -0.456 0.000 1.687 30 S N 2.097 117.464 115.700 -0.555 0.000 2.560 30 S HA -0.027 4.444 4.470 0.000 0.000 0.284 30 S C 1.282 175.823 174.600 -0.098 0.000 1.327 30 S CA 0.182 58.246 58.200 -0.227 0.000 1.055 30 S CB 0.238 63.453 63.200 0.025 0.000 0.868 30 S HN 0.664 nan 8.310 nan 0.000 0.506 31 E N 1.421 121.628 120.200 0.011 0.000 4.908 31 E HA -0.316 4.034 4.350 0.000 0.000 0.164 31 E C -0.599 176.073 176.600 0.119 0.000 1.196 31 E CA 1.675 58.118 56.400 0.071 0.000 2.347 31 E CB -0.680 29.061 29.700 0.068 0.000 1.786 31 E HN 0.659 nan 8.360 nan 0.000 0.456 32 Y N 0.478 120.724 120.300 -0.091 0.000 2.329 32 Y HA 0.514 5.064 4.550 0.000 0.000 0.328 32 Y C -1.336 174.497 175.900 -0.112 0.000 0.992 32 Y CA -0.467 57.589 58.100 -0.073 0.000 1.151 32 Y CB 1.889 40.321 38.460 -0.048 0.000 1.150 32 Y HN 0.005 nan 8.280 nan 0.000 0.450 33 V N 9.527 128.998 119.914 -0.738 0.000 2.333 33 V HA 0.580 4.700 4.120 0.000 0.000 0.274 33 V C -2.465 173.105 176.094 -0.874 0.000 1.028 33 V CA -2.387 59.550 62.300 -0.606 0.000 0.851 33 V CB 0.872 32.516 31.823 -0.299 0.000 1.000 33 V HN 0.712 nan 8.190 nan 0.000 0.456 34 P HA 0.168 nan 4.420 nan 0.000 0.267 34 P C 0.801 178.011 177.300 -0.150 0.000 1.200 34 P CA 0.214 63.121 63.100 -0.321 0.000 0.772 34 P CB 0.641 32.306 31.700 -0.058 0.000 0.855 35 T N 0.186 114.724 114.554 -0.028 0.000 2.942 35 T HA 0.034 4.384 4.350 0.000 0.000 0.265 35 T C 0.695 175.438 174.700 0.072 0.000 1.062 35 T CA 0.750 62.866 62.100 0.028 0.000 1.139 35 T CB 0.095 69.006 68.868 0.071 0.000 0.883 35 T HN 0.134 nan 8.240 nan 0.000 0.468 36 V N 2.654 122.619 119.914 0.085 0.000 2.370 36 V HA 0.395 4.515 4.120 0.000 0.000 0.279 36 V C -0.514 175.659 176.094 0.132 0.000 1.029 36 V CA -1.297 61.070 62.300 0.111 0.000 0.870 36 V CB 0.704 32.578 31.823 0.085 0.000 0.984 36 V HN 0.390 nan 8.190 nan 0.000 0.451 37 F N 4.620 124.596 119.950 0.044 0.000 2.438 37 F HA 0.313 4.840 4.527 0.000 0.000 0.356 37 F C 0.963 176.805 175.800 0.070 0.000 1.099 37 F CA 0.167 58.190 58.000 0.037 0.000 1.185 37 F CB 0.867 39.891 39.000 0.040 0.000 1.115 37 F HN 0.589 nan 8.300 nan 0.000 0.526 38 D N 3.328 123.297 120.400 -0.718 0.000 2.454 38 D HA -0.027 4.613 4.640 0.000 0.000 0.219 38 D C -0.026 175.814 176.300 -0.766 0.000 1.081 38 D CA 0.343 54.015 54.000 -0.546 0.000 0.867 38 D CB 0.145 40.792 40.800 -0.256 0.000 1.054 38 D HN 0.541 nan 8.370 nan 0.000 0.500 39 N N 2.050 120.063 118.700 -1.146 0.000 3.243 39 N HA -0.007 4.733 4.740 0.000 0.000 0.310 39 N C 0.968 176.135 175.510 -0.572 0.000 1.313 39 N CA -0.064 52.562 53.050 -0.707 0.000 1.204 39 N CB -0.143 38.146 38.487 -0.330 0.000 1.483 39 N HN 0.430 nan 8.380 nan 0.000 0.553 40 Y N -0.449 119.565 120.300 -0.478 0.000 2.293 40 Y HA 0.140 4.690 4.550 0.000 0.000 0.291 40 Y C 0.880 176.634 175.900 -0.244 0.000 1.137 40 Y CA -0.190 57.728 58.100 -0.302 0.000 1.202 40 Y CB -0.084 38.191 38.460 -0.308 0.000 0.990 40 Y HN 0.110 nan 8.280 nan 0.000 0.537 41 A N 1.712 124.338 122.820 -0.325 0.000 2.394 41 A HA 0.607 4.927 4.320 0.000 0.000 0.333 41 A C -0.987 176.522 177.584 -0.125 0.000 1.397 41 A CA -0.620 51.355 52.037 -0.103 0.000 0.884 41 A CB -0.025 18.957 19.000 -0.030 0.000 1.147 41 A HN 0.116 nan 8.150 nan 0.000 0.505 42 V N 2.872 122.750 119.914 -0.060 0.000 2.385 42 V HA 0.354 4.474 4.120 0.000 0.000 0.269 42 V C 0.967 177.054 176.094 -0.011 0.000 1.043 42 V CA -0.092 62.172 62.300 -0.061 0.000 0.906 42 V CB 1.270 33.059 31.823 -0.055 0.000 0.995 42 V HN 0.876 nan 8.190 nan 0.000 0.467 43 T N 5.434 119.974 114.554 -0.023 0.000 2.856 43 T HA 0.636 4.986 4.350 0.000 0.000 0.292 43 T C -0.578 174.133 174.700 0.020 0.000 0.980 43 T CA -0.251 61.858 62.100 0.015 0.000 1.091 43 T CB 0.912 69.780 68.868 -0.001 0.000 0.936 43 T HN 0.930 nan 8.240 nan 0.000 0.503 44 V N 2.519 122.472 119.914 0.064 0.000 3.048 44 V HA 0.595 4.716 4.120 0.000 0.000 0.303 44 V C -0.685 175.461 176.094 0.086 0.000 1.214 44 V CA -1.293 61.038 62.300 0.051 0.000 0.984 44 V CB 1.919 33.763 31.823 0.035 0.000 1.054 44 V HN 0.943 nan 8.190 nan 0.000 0.430 45 M N 3.776 123.407 119.600 0.052 0.000 2.157 45 M HA 0.659 5.139 4.480 0.000 0.000 0.354 45 M C -1.101 175.207 176.300 0.014 0.000 1.170 45 M CA -0.227 55.115 55.300 0.068 0.000 1.060 45 M CB 1.332 33.960 32.600 0.047 0.000 1.615 45 M HN 0.647 nan 8.290 nan 0.000 0.460 46 I N 1.460 122.031 120.570 0.002 0.000 2.533 46 I HA 0.376 4.546 4.170 0.000 0.000 0.290 46 I C 0.818 176.911 176.117 -0.040 0.000 1.056 46 I CA -0.756 60.464 61.300 -0.134 0.000 1.057 46 I CB 2.117 39.814 38.000 -0.504 0.000 1.240 46 I HN 0.937 nan 8.210 nan 0.000 0.423 47 G N 4.000 112.781 108.800 -0.031 0.000 2.390 47 G HA2 -0.111 3.849 3.960 0.000 0.000 0.299 47 G HA3 -0.111 3.849 3.960 0.000 0.000 0.299 47 G C 1.028 175.957 174.900 0.049 0.000 1.002 47 G CA 0.837 45.944 45.100 0.011 0.000 0.979 47 G HN 1.690 nan 8.290 nan 0.000 0.513 48 G N -1.802 107.025 108.800 0.045 0.000 2.168 48 G HA2 -0.171 3.790 3.960 0.000 0.000 0.263 48 G HA3 -0.171 3.790 3.960 0.000 0.000 0.263 48 G C 0.129 175.077 174.900 0.080 0.000 0.977 48 G CA 1.313 46.444 45.100 0.052 0.000 0.659 48 G HN 1.180 nan 8.290 nan 0.000 0.533 49 E N 0.451 120.734 120.200 0.138 0.000 2.256 49 E HA 0.604 4.954 4.350 0.000 0.000 0.267 49 E C -2.380 174.368 176.600 0.248 0.000 0.892 49 E CA -2.196 54.309 56.400 0.175 0.000 0.775 49 E CB 2.384 32.214 29.700 0.216 0.000 1.207 49 E HN 0.083 nan 8.360 nan 0.000 0.420 50 P HA 0.158 nan 4.420 nan 0.000 0.276 50 P C -1.183 176.203 177.300 0.143 0.000 1.235 50 P CA 0.002 63.181 63.100 0.132 0.000 0.772 50 P CB 0.456 32.182 31.700 0.045 0.000 0.871 51 Y N 0.185 120.496 120.300 0.018 0.000 2.609 51 Y HA 0.453 5.003 4.550 0.000 0.000 0.342 51 Y C 0.432 176.348 175.900 0.026 0.000 1.058 51 Y CA -0.444 57.672 58.100 0.026 0.000 1.055 51 Y CB 2.265 40.744 38.460 0.032 0.000 1.292 51 Y HN 0.175 nan 8.280 nan 0.000 0.476 52 T N 3.121 117.796 114.554 0.202 0.000 2.840 52 T HA 0.341 4.691 4.350 0.000 0.000 0.287 52 T C -1.604 173.200 174.700 0.174 0.000 0.991 52 T CA -0.469 61.715 62.100 0.139 0.000 0.964 52 T CB 0.650 69.576 68.868 0.096 0.000 0.954 52 T HN 0.368 nan 8.240 nan 0.000 0.438 53 L N 4.543 125.847 121.223 0.135 0.000 2.282 53 L HA 0.645 4.985 4.340 0.000 0.000 0.287 53 L C 0.583 177.507 176.870 0.090 0.000 1.075 53 L CA -0.130 54.789 54.840 0.131 0.000 0.839 53 L CB 0.086 42.210 42.059 0.109 0.000 1.219 53 L HN 0.699 nan 8.230 nan 0.000 0.434 54 G N 6.610 115.490 108.800 0.134 0.000 2.351 54 G HA2 0.459 4.419 3.960 0.000 0.000 0.287 54 G HA3 0.459 4.419 3.960 0.000 0.000 0.287 54 G C -0.652 174.132 174.900 -0.194 0.000 1.159 54 G CA -0.482 44.650 45.100 0.052 0.000 0.929 54 G HN 0.592 nan 8.290 nan 0.000 0.435 55 L N 2.418 123.355 121.223 -0.477 0.000 2.296 55 L HA 0.539 4.880 4.340 0.000 0.000 0.286 55 L C -0.925 175.573 176.870 -0.619 0.000 1.023 55 L CA -0.680 53.978 54.840 -0.304 0.000 0.812 55 L CB 1.498 43.537 42.059 -0.033 0.000 1.223 55 L HN 0.363 nan 8.230 nan 0.000 0.421 56 F N 0.866 120.949 119.950 0.221 0.000 2.536 56 F HA 0.321 4.848 4.527 0.000 0.000 0.322 56 F C 0.191 176.079 175.800 0.146 0.000 1.144 56 F CA -0.938 57.192 58.000 0.216 0.000 0.924 56 F CB 1.510 40.596 39.000 0.143 0.000 1.181 56 F HN 0.358 nan 8.300 nan 0.000 0.438 57 D N 0.740 121.317 120.400 0.295 0.000 2.329 57 D HA 0.353 4.993 4.640 0.000 0.000 0.246 57 D C 0.659 177.071 176.300 0.186 0.000 1.111 57 D CA 0.018 54.116 54.000 0.164 0.000 0.941 57 D CB 1.471 42.372 40.800 0.168 0.000 1.169 57 D HN 0.632 nan 8.370 nan 0.000 0.441 58 T N -1.050 113.573 114.554 0.116 0.000 3.275 58 T HA 0.510 4.860 4.350 0.000 0.000 0.298 58 T C 0.476 175.219 174.700 0.073 0.000 0.988 58 T CA -0.191 61.977 62.100 0.113 0.000 0.936 58 T CB -0.091 68.845 68.868 0.113 0.000 1.159 58 T HN 0.441 nan 8.240 nan 0.000 0.519 59 A N 0.670 123.526 122.820 0.060 0.000 2.540 59 A HA 0.532 4.852 4.320 0.000 0.000 0.239 59 A C 1.748 179.363 177.584 0.053 0.000 1.061 59 A CA 0.648 52.709 52.037 0.040 0.000 0.758 59 A CB -1.014 18.012 19.000 0.044 0.000 0.991 59 A HN 1.705 nan 8.150 nan 0.000 0.502 60 G N 1.195 110.005 108.800 0.017 0.000 2.176 60 G HA2 -0.267 3.693 3.960 0.000 0.000 0.253 60 G HA3 -0.267 3.693 3.960 0.000 0.000 0.253 60 G C 0.487 175.301 174.900 -0.143 0.000 0.979 60 G CA 0.703 45.791 45.100 -0.021 0.000 0.641 60 G HN 0.867 nan 8.290 nan 0.000 0.530 61 Q N 0.181 119.945 119.800 -0.061 0.000 2.247 61 Q HA 0.148 4.488 4.340 0.000 0.000 0.204 61 Q C 1.935 177.903 176.000 -0.055 0.000 0.872 61 Q CA 0.370 56.126 55.803 -0.077 0.000 0.951 61 Q CB 0.196 29.033 28.738 0.165 0.000 1.099 61 Q HN 0.703 nan 8.270 nan 0.000 0.501 62 E N 0.805 120.994 120.200 -0.019 0.000 2.267 62 E HA -0.209 4.141 4.350 0.000 0.000 0.197 62 E C 0.210 176.818 176.600 0.013 0.000 0.998 62 E CA 1.077 57.561 56.400 0.140 0.000 0.830 62 E CB 0.046 29.850 29.700 0.174 0.000 0.751 62 E HN 0.317 nan 8.360 nan 0.000 0.491 63 D N -0.472 119.828 120.400 -0.166 0.000 2.433 63 D HA 0.054 4.695 4.640 0.000 0.000 0.211 63 D C -0.232 176.115 176.300 0.079 0.000 1.114 63 D CA -0.109 53.843 54.000 -0.080 0.000 0.837 63 D CB -0.010 40.735 40.800 -0.092 0.000 0.984 63 D HN 0.338 nan 8.370 nan 0.000 0.505 64 Y N 2.348 122.680 120.300 0.054 0.000 2.812 64 Y HA 0.061 4.611 4.550 0.000 0.000 0.354 64 Y C 1.566 177.479 175.900 0.022 0.000 1.276 64 Y CA -0.865 57.255 58.100 0.032 0.000 1.639 64 Y CB 0.290 38.770 38.460 0.032 0.000 1.741 64 Y HN -0.051 nan 8.280 nan 0.000 0.479 65 D N 0.303 120.793 120.400 0.152 0.000 2.263 65 D HA -0.177 4.464 4.640 0.000 0.000 0.208 65 D C 1.462 177.800 176.300 0.064 0.000 0.971 65 D CA 0.867 54.916 54.000 0.081 0.000 0.867 65 D CB 0.213 41.035 40.800 0.037 0.000 0.929 65 D HN 0.361 nan 8.370 nan 0.000 0.492 66 R N -0.404 120.133 120.500 0.061 0.000 2.210 66 R HA 0.106 4.446 4.340 0.000 0.000 0.203 66 R C 1.875 178.171 176.300 -0.008 0.000 1.010 66 R CA 0.106 56.220 56.100 0.023 0.000 1.008 66 R CB -0.221 30.084 30.300 0.009 0.000 0.923 66 R HN 0.256 nan 8.270 nan 0.000 0.469 67 L N -0.019 121.207 121.223 0.006 0.000 2.357 67 L HA 0.219 4.559 4.340 0.000 0.000 0.211 67 L C 2.347 179.174 176.870 -0.073 0.000 1.075 67 L CA 0.860 55.681 54.840 -0.033 0.000 0.830 67 L CB -0.629 41.411 42.059 -0.032 0.000 0.996 67 L HN -0.045 nan 8.230 nan 0.000 0.467 68 R N 0.227 120.700 120.500 -0.044 0.000 2.113 68 R HA -0.203 4.137 4.340 0.000 0.000 0.244 68 R C -0.485 175.440 176.300 -0.626 0.000 1.142 68 R CA 2.064 58.063 56.100 -0.168 0.000 0.953 68 R CB -1.266 29.036 30.300 0.003 0.000 0.860 68 R HN 0.278 nan 8.270 nan 0.000 0.438 69 P HA -0.126 nan 4.420 nan 0.000 0.221 69 P C 0.799 177.757 177.300 -0.570 0.000 1.145 69 P CA 1.053 63.605 63.100 -0.914 0.000 0.795 69 P CB -0.029 31.293 31.700 -0.629 0.000 0.775 70 L N -1.342 119.670 121.223 -0.351 0.000 2.261 70 L HA -0.165 4.176 4.340 0.000 0.000 0.216 70 L C 1.966 178.718 176.870 -0.196 0.000 1.114 70 L CA 1.353 56.071 54.840 -0.203 0.000 0.777 70 L CB -0.773 41.202 42.059 -0.140 0.000 0.910 70 L HN 0.005 nan 8.230 nan 0.000 0.440 71 S N -1.929 113.604 115.700 -0.278 0.000 2.528 71 S HA 0.011 4.481 4.470 0.000 0.000 0.219 71 S C 1.675 176.314 174.600 0.065 0.000 0.985 71 S CA 0.161 58.281 58.200 -0.134 0.000 0.914 71 S CB -0.050 63.121 63.200 -0.047 0.000 0.776 71 S HN 0.432 nan 8.310 nan 0.000 0.526 72 Y N 1.574 121.896 120.300 0.037 0.000 2.263 72 Y HA 0.049 4.599 4.550 0.000 0.000 0.292 72 Y C -1.511 174.434 175.900 0.074 0.000 1.130 72 Y CA -0.920 57.260 58.100 0.133 0.000 1.179 72 Y CB -1.692 36.876 38.460 0.180 0.000 0.998 72 Y HN 0.137 nan 8.280 nan 0.000 0.532 73 P HA -0.118 nan 4.420 nan 0.000 0.263 73 P C -0.360 176.969 177.300 0.047 0.000 1.168 73 P CA 1.092 64.250 63.100 0.096 0.000 0.759 73 P CB 0.235 31.958 31.700 0.038 0.000 0.782 74 Q N -1.100 118.730 119.800 0.051 0.000 2.480 74 Q HA -0.184 4.156 4.340 0.000 0.000 0.265 74 Q C -0.285 175.716 176.000 0.002 0.000 1.072 74 Q CA 1.353 57.172 55.803 0.026 0.000 1.018 74 Q CB -2.939 25.805 28.738 0.010 0.000 1.433 74 Q HN 0.446 nan 8.270 nan 0.000 0.513 75 T N 0.450 114.991 114.554 -0.023 0.000 2.814 75 T HA 0.108 4.458 4.350 0.000 0.000 0.297 75 T C 0.889 175.518 174.700 -0.119 0.000 0.956 75 T CA -0.300 61.706 62.100 -0.157 0.000 1.123 75 T CB 0.663 69.236 68.868 -0.492 0.000 0.902 75 T HN 0.106 nan 8.240 nan 0.000 0.528 76 D N 1.451 121.803 120.400 -0.079 0.000 2.327 76 D HA 0.144 4.784 4.640 0.000 0.000 0.205 76 D C 0.422 176.708 176.300 -0.024 0.000 0.989 76 D CA 0.530 54.522 54.000 -0.013 0.000 0.873 76 D CB 0.704 41.528 40.800 0.040 0.000 0.955 76 D HN 0.299 nan 8.370 nan 0.000 0.515 77 V N 0.480 120.326 119.914 -0.113 0.000 2.882 77 V HA 0.316 4.436 4.120 0.000 0.000 0.295 77 V C -1.924 174.084 176.094 -0.144 0.000 1.273 77 V CA -0.785 61.488 62.300 -0.044 0.000 0.949 77 V CB 1.647 33.482 31.823 0.020 0.000 1.071 77 V HN -0.188 nan 8.190 nan 0.000 0.432 78 F N 5.747 125.762 119.950 0.109 0.000 2.458 78 F HA 0.683 5.211 4.527 0.000 0.000 0.330 78 F C 0.145 175.996 175.800 0.086 0.000 1.082 78 F CA -0.730 57.323 58.000 0.089 0.000 0.995 78 F CB 1.940 40.975 39.000 0.059 0.000 1.170 78 F HN 0.263 nan 8.300 nan 0.000 0.478 79 L N 3.942 125.304 121.223 0.232 0.000 2.324 79 L HA 0.410 4.750 4.340 0.000 0.000 0.274 79 L C -0.999 175.919 176.870 0.079 0.000 1.012 79 L CA -0.778 54.116 54.840 0.089 0.000 0.859 79 L CB 1.255 43.275 42.059 -0.064 0.000 1.224 79 L HN 0.296 nan 8.230 nan 0.000 0.429 80 V N 2.498 122.488 119.914 0.127 0.000 2.356 80 V HA 0.152 4.272 4.120 0.000 0.000 0.258 80 V C 0.273 176.415 176.094 0.080 0.000 1.065 80 V CA -0.319 62.007 62.300 0.044 0.000 0.935 80 V CB 0.665 32.518 31.823 0.050 0.000 1.061 80 V HN 0.777 nan 8.190 nan 0.000 0.484 81 C N 6.342 125.616 119.300 -0.044 0.000 2.370 81 C HA 0.854 5.314 4.460 0.000 0.000 0.354 81 C C -0.082 174.964 174.990 0.093 0.000 1.218 81 C CA -0.798 58.203 59.018 -0.029 0.000 2.154 81 C CB 0.082 27.748 27.740 -0.122 0.000 2.391 81 C HN 0.855 nan 8.230 nan 0.000 0.540 82 F N 0.149 120.135 119.950 0.060 0.000 2.631 82 F HA 0.665 5.192 4.527 0.000 0.000 0.308 82 F C -0.511 175.352 175.800 0.104 0.000 1.097 82 F CA -0.791 57.278 58.000 0.115 0.000 0.952 82 F CB 0.965 40.113 39.000 0.246 0.000 1.307 82 F HN 0.429 nan 8.300 nan 0.000 0.450 83 S N 1.698 117.504 115.700 0.177 0.000 2.499 83 S HA 0.382 4.852 4.470 0.000 0.000 0.279 83 S C 1.006 175.721 174.600 0.191 0.000 1.219 83 S CA -0.176 58.049 58.200 0.042 0.000 1.062 83 S CB 1.161 64.402 63.200 0.068 0.000 0.978 83 S HN 1.452 nan 8.310 nan 0.000 0.489 84 V N 3.907 123.844 119.914 0.037 0.000 3.026 84 V HA -0.004 4.116 4.120 0.000 0.000 0.265 84 V C 1.221 177.369 176.094 0.091 0.000 1.121 84 V CA 1.664 64.052 62.300 0.146 0.000 1.142 84 V CB -1.093 30.761 31.823 0.051 0.000 0.730 84 V HN 0.924 nan 8.190 nan 0.000 0.503 85 V N -2.414 117.543 119.914 0.072 0.000 3.177 85 V HA 0.545 4.665 4.120 0.000 0.000 0.342 85 V C 0.571 176.707 176.094 0.071 0.000 1.379 85 V CA 0.545 62.874 62.300 0.049 0.000 1.191 85 V CB -0.257 31.580 31.823 0.024 0.000 1.167 85 V HN 0.414 nan 8.190 nan 0.000 0.471 86 S N 0.982 116.756 115.700 0.123 0.000 2.389 86 S HA 0.539 5.009 4.470 0.000 0.000 0.201 86 S C -1.822 172.882 174.600 0.173 0.000 1.422 86 S CA -0.785 57.497 58.200 0.136 0.000 1.216 86 S CB 1.644 64.934 63.200 0.149 0.000 1.130 86 S HN 0.252 nan 8.310 nan 0.000 0.465 87 P HA -0.155 nan 4.420 nan 0.000 0.216 87 P C 1.751 179.148 177.300 0.161 0.000 1.150 87 P CA 1.457 64.635 63.100 0.130 0.000 0.843 87 P CB 0.070 31.814 31.700 0.073 0.000 0.787 88 S N -0.618 115.156 115.700 0.124 0.000 2.368 88 S HA -0.169 4.301 4.470 0.000 0.000 0.225 88 S C 2.143 176.827 174.600 0.139 0.000 1.030 88 S CA 1.657 59.920 58.200 0.104 0.000 0.999 88 S CB -1.705 61.544 63.200 0.082 0.000 0.844 88 S HN 0.274 nan 8.310 nan 0.000 0.459 89 S N 1.086 116.903 115.700 0.195 0.000 2.402 89 S HA -0.071 4.399 4.470 0.000 0.000 0.229 89 S C 1.616 176.382 174.600 0.276 0.000 1.021 89 S CA 0.846 59.200 58.200 0.257 0.000 0.974 89 S CB -0.965 62.404 63.200 0.282 0.000 0.800 89 S HN 0.502 nan 8.310 nan 0.000 0.484 90 F N 2.709 122.678 119.950 0.033 0.000 2.113 90 F HA 0.078 4.605 4.527 0.000 0.000 0.297 90 F C 2.445 178.133 175.800 -0.187 0.000 1.103 90 F CA 1.694 59.520 58.000 -0.290 0.000 1.248 90 F CB -0.707 38.024 39.000 -0.449 0.000 0.999 90 F HN 0.341 nan 8.300 nan 0.000 0.475 91 E N -0.042 120.094 120.200 -0.106 0.000 2.110 91 E HA -0.229 4.121 4.350 0.000 0.000 0.193 91 E C 1.867 178.372 176.600 -0.158 0.000 0.988 91 E CA 1.378 57.665 56.400 -0.189 0.000 0.804 91 E CB -0.274 29.396 29.700 -0.049 0.000 0.745 91 E HN 0.314 nan 8.360 nan 0.000 0.458 92 N N 0.010 118.687 118.700 -0.039 0.000 2.453 92 N HA -0.106 4.634 4.740 0.000 0.000 0.183 92 N C 1.600 177.127 175.510 0.029 0.000 1.041 92 N CA 0.627 53.667 53.050 -0.016 0.000 0.900 92 N CB 0.149 38.698 38.487 0.103 0.000 0.961 92 N HN 0.096 nan 8.380 nan 0.000 0.443 93 V N 1.238 121.176 119.914 0.039 0.000 2.295 93 V HA -0.224 3.896 4.120 0.000 0.000 0.246 93 V C 2.470 178.512 176.094 -0.087 0.000 1.049 93 V CA 1.639 63.977 62.300 0.063 0.000 1.024 93 V CB -0.332 31.431 31.823 -0.100 0.000 0.648 93 V HN 0.344 nan 8.190 nan 0.000 0.447 94 K N -0.332 119.951 120.400 -0.197 0.000 2.044 94 K HA -0.121 4.199 4.320 0.000 0.000 0.204 94 K C 2.074 178.576 176.600 -0.163 0.000 1.049 94 K CA 1.148 57.324 56.287 -0.185 0.000 0.945 94 K CB -0.040 32.326 32.500 -0.223 0.000 0.724 94 K HN 0.338 nan 8.250 nan 0.000 0.440 95 E N 0.544 120.642 120.200 -0.170 0.000 2.274 95 E HA -0.125 4.225 4.350 0.000 0.000 0.194 95 E C 1.453 177.919 176.600 -0.224 0.000 0.996 95 E CA 0.957 57.255 56.400 -0.170 0.000 0.840 95 E CB 0.422 30.034 29.700 -0.147 0.000 0.772 95 E HN 0.370 nan 8.360 nan 0.000 0.491 96 K N -1.064 119.151 120.400 -0.307 0.000 2.638 96 K HA 0.025 4.345 4.320 0.000 0.000 0.207 96 K C 1.721 178.006 176.600 -0.525 0.000 1.429 96 K CA -0.054 55.935 56.287 -0.496 0.000 0.957 96 K CB -0.405 31.639 32.500 -0.761 0.000 1.733 96 K HN -0.069 nan 8.250 nan 0.000 0.474 97 W N 1.693 122.922 121.300 -0.117 0.000 2.332 97 W HA -0.188 4.472 4.660 0.000 0.000 0.321 97 W C 2.035 178.383 176.519 -0.286 0.000 1.219 97 W CA 0.884 58.131 57.345 -0.164 0.000 1.277 97 W CB -0.593 28.784 29.460 -0.139 0.000 1.161 97 W HN -0.093 nan 8.180 nan 0.000 0.476 98 V N 0.829 120.661 119.914 -0.137 0.000 2.407 98 V HA -0.228 3.893 4.120 0.000 0.000 0.248 98 V C -0.644 175.302 176.094 -0.246 0.000 1.055 98 V CA 1.842 63.930 62.300 -0.353 0.000 1.049 98 V CB -2.094 29.506 31.823 -0.371 0.000 0.662 98 V HN 0.023 nan 8.190 nan 0.000 0.455 99 P HA -0.150 nan 4.420 nan 0.000 0.217 99 P C 1.697 178.940 177.300 -0.095 0.000 1.150 99 P CA 1.402 64.423 63.100 -0.131 0.000 0.832 99 P CB 0.111 31.726 31.700 -0.142 0.000 0.787 100 E N 0.221 120.363 120.200 -0.096 0.000 2.047 100 E HA -0.161 4.190 4.350 0.000 0.000 0.191 100 E C 1.920 178.555 176.600 0.058 0.000 0.987 100 E CA 1.182 57.606 56.400 0.040 0.000 0.799 100 E CB -0.491 29.247 29.700 0.065 0.000 0.752 100 E HN 0.209 nan 8.360 nan 0.000 0.449 101 I N -1.425 118.994 120.570 -0.251 0.000 2.439 101 I HA -0.099 4.071 4.170 0.000 0.000 0.251 101 I C 2.069 177.997 176.117 -0.315 0.000 1.139 101 I CA 1.220 62.157 61.300 -0.606 0.000 1.438 101 I CB -0.483 36.742 38.000 -1.290 0.000 1.085 101 I HN -0.077 nan 8.210 nan 0.000 0.427 102 T N 0.234 114.666 114.554 -0.202 0.000 2.867 102 T HA -0.203 4.147 4.350 0.000 0.000 0.268 102 T C 1.859 176.546 174.700 -0.022 0.000 1.057 102 T CA 1.762 63.814 62.100 -0.080 0.000 1.136 102 T CB -0.661 68.173 68.868 -0.057 0.000 0.874 102 T HN 0.559 nan 8.240 nan 0.000 0.466 103 H N 0.396 119.395 119.070 -0.118 0.000 2.357 103 H HA -0.076 4.480 4.556 0.000 0.000 0.301 103 H C 1.976 177.184 175.328 -0.201 0.000 1.082 103 H CA 1.681 57.626 56.048 -0.173 0.000 1.342 103 H CB 0.010 29.622 29.762 -0.249 0.000 1.389 103 H HN 0.499 nan 8.280 nan 0.000 0.511 104 H N -1.347 117.661 119.070 -0.103 0.000 2.482 104 H HA 0.135 4.691 4.556 0.000 0.000 0.286 104 H C 0.605 175.928 175.328 -0.008 0.000 1.017 104 H CA 0.950 56.956 56.048 -0.070 0.000 1.322 104 H CB 0.473 30.352 29.762 0.196 0.000 1.426 104 H HN 0.163 nan 8.280 nan 0.000 0.546 105 C N 2.270 121.628 119.300 0.096 0.000 3.495 105 C HA 0.175 4.635 4.460 0.000 0.000 0.201 105 C C -1.363 173.683 174.990 0.092 0.000 1.408 105 C CA -1.317 57.783 59.018 0.138 0.000 1.367 105 C CB 0.950 28.875 27.740 0.309 0.000 1.845 105 C HN 0.388 nan 8.230 nan 0.000 0.500 106 P HA -0.163 nan 4.420 nan 0.000 0.220 106 P C 0.788 178.134 177.300 0.077 0.000 1.144 106 P CA 1.535 64.662 63.100 0.045 0.000 0.800 106 P CB 0.271 31.980 31.700 0.016 0.000 0.772 107 K N -0.930 119.523 120.400 0.087 0.000 2.372 107 K HA 0.158 4.478 4.320 0.000 0.000 0.200 107 K C 0.194 176.866 176.600 0.120 0.000 1.022 107 K CA 0.086 56.427 56.287 0.089 0.000 1.125 107 K CB 0.291 32.831 32.500 0.067 0.000 0.855 107 K HN 0.048 nan 8.250 nan 0.000 0.524 108 T N 4.294 118.954 114.554 0.178 0.000 2.744 108 T HA 0.202 4.552 4.350 0.000 0.000 0.291 108 T C -2.213 172.656 174.700 0.281 0.000 0.957 108 T CA -1.442 60.795 62.100 0.229 0.000 1.002 108 T CB 1.323 70.392 68.868 0.335 0.000 0.919 108 T HN 0.079 nan 8.240 nan 0.000 0.468 109 P HA 0.356 nan 4.420 nan 0.000 0.272 109 P C -0.962 176.516 177.300 0.297 0.000 1.230 109 P CA -0.429 62.766 63.100 0.160 0.000 0.788 109 P CB 0.474 32.208 31.700 0.055 0.000 0.949 110 F N -0.538 119.483 119.950 0.119 0.000 2.613 110 F HA 0.662 5.189 4.527 0.000 0.000 0.310 110 F C -1.803 174.045 175.800 0.080 0.000 1.085 110 F CA -1.429 56.653 58.000 0.136 0.000 0.945 110 F CB 1.023 40.108 39.000 0.143 0.000 1.298 110 F HN 0.039 nan 8.300 nan 0.000 0.455 111 L N 3.371 124.722 121.223 0.213 0.000 2.334 111 L HA 0.550 4.890 4.340 0.000 0.000 0.276 111 L C -0.981 176.055 176.870 0.276 0.000 1.014 111 L CA -1.282 53.608 54.840 0.082 0.000 0.815 111 L CB 1.877 43.926 42.059 -0.018 0.000 1.268 111 L HN 0.707 nan 8.230 nan 0.000 0.428 112 L N 3.633 125.027 121.223 0.285 0.000 2.276 112 L HA 0.472 4.812 4.340 0.000 0.000 0.286 112 L C -0.609 176.446 176.870 0.308 0.000 1.061 112 L CA -0.011 55.097 54.840 0.447 0.000 0.807 112 L CB 1.415 43.825 42.059 0.584 0.000 1.177 112 L HN 0.249 nan 8.230 nan 0.000 0.429 113 V N 4.967 124.995 119.914 0.190 0.000 2.378 113 V HA 0.629 4.749 4.120 0.000 0.000 0.288 113 V C 0.615 176.523 176.094 -0.310 0.000 1.016 113 V CA -0.532 61.700 62.300 -0.115 0.000 0.840 113 V CB 1.217 32.926 31.823 -0.191 0.000 0.994 113 V HN 0.906 nan 8.190 nan 0.000 0.431 114 G N 2.891 111.429 108.800 -0.438 0.000 2.325 114 G HA2 0.583 4.543 3.960 0.000 0.000 0.298 114 G HA3 0.583 4.543 3.960 0.000 0.000 0.298 114 G C 0.102 174.719 174.900 -0.471 0.000 1.134 114 G CA 0.035 44.693 45.100 -0.736 0.000 0.876 114 G HN 0.793 nan 8.290 nan 0.000 0.452 115 T N -0.424 113.860 114.554 -0.450 0.000 2.927 115 T HA 0.472 4.822 4.350 0.000 0.000 0.286 115 T C 0.351 174.952 174.700 -0.164 0.000 1.040 115 T CA -0.489 61.463 62.100 -0.246 0.000 1.010 115 T CB 1.385 70.141 68.868 -0.187 0.000 1.177 115 T HN 0.695 nan 8.240 nan 0.000 0.546 116 Q N 0.024 119.757 119.800 -0.113 0.000 2.457 116 Q HA -0.183 4.157 4.340 0.000 0.000 0.283 116 Q C 1.168 177.123 176.000 -0.074 0.000 1.234 116 Q CA 0.736 56.489 55.803 -0.082 0.000 0.877 116 Q CB -1.935 26.770 28.738 -0.056 0.000 1.250 116 Q HN 0.840 nan 8.270 nan 0.000 0.481 117 I N -2.100 118.421 120.570 -0.083 0.000 2.850 117 I HA -0.191 3.979 4.170 0.000 0.000 0.266 117 I C 1.728 177.812 176.117 -0.054 0.000 1.257 117 I CA 1.666 62.930 61.300 -0.061 0.000 1.465 117 I CB -0.434 37.529 38.000 -0.061 0.000 1.091 117 I HN 0.212 nan 8.210 nan 0.000 0.467 118 D N 1.511 121.870 120.400 -0.068 0.000 2.269 118 D HA -0.165 4.475 4.640 0.000 0.000 0.208 118 D C 1.878 178.144 176.300 -0.057 0.000 0.963 118 D CA 0.794 54.752 54.000 -0.070 0.000 0.864 118 D CB -0.050 40.690 40.800 -0.100 0.000 0.936 118 D HN 0.385 nan 8.370 nan 0.000 0.505 119 L N 0.511 121.703 121.223 -0.050 0.000 2.509 119 L HA 0.161 4.501 4.340 0.000 0.000 0.222 119 L C 2.485 179.341 176.870 -0.024 0.000 1.123 119 L CA 0.339 55.157 54.840 -0.036 0.000 0.856 119 L CB -0.752 41.289 42.059 -0.030 0.000 0.985 119 L HN -0.102 nan 8.230 nan 0.000 0.456 120 R N 0.814 121.300 120.500 -0.024 0.000 2.117 120 R HA -0.197 4.143 4.340 0.000 0.000 0.243 120 R C 0.951 177.243 176.300 -0.015 0.000 1.143 120 R CA 2.031 58.122 56.100 -0.016 0.000 0.968 120 R CB -0.060 30.231 30.300 -0.015 0.000 0.863 120 R HN 0.529 nan 8.270 nan 0.000 0.444 121 D N -1.393 118.997 120.400 -0.018 0.000 2.388 121 D HA 0.007 4.648 4.640 0.000 0.000 0.221 121 D C -0.649 175.642 176.300 -0.015 0.000 1.133 121 D CA -0.341 53.649 54.000 -0.015 0.000 0.831 121 D CB 0.106 40.897 40.800 -0.016 0.000 0.962 121 D HN 0.113 nan 8.370 nan 0.000 0.502 122 D N 1.500 121.890 120.400 -0.016 0.000 2.339 122 D HA 0.065 4.705 4.640 0.000 0.000 0.256 122 D C -0.941 175.354 176.300 -0.009 0.000 1.214 122 D CA -2.005 51.986 54.000 -0.014 0.000 0.877 122 D CB 1.374 42.164 40.800 -0.017 0.000 1.111 122 D HN -0.119 nan 8.370 nan 0.000 0.478 123 P HA -0.277 nan 4.420 nan 0.000 0.215 123 P C 1.393 178.691 177.300 -0.002 0.000 1.163 123 P CA 1.100 64.197 63.100 -0.004 0.000 0.894 123 P CB 0.128 31.826 31.700 -0.004 0.000 0.791 124 S N -1.360 114.339 115.700 -0.001 0.000 2.382 124 S HA -0.114 4.357 4.470 0.000 0.000 0.228 124 S C 1.986 176.587 174.600 0.003 0.000 1.027 124 S CA 2.079 60.280 58.200 0.002 0.000 0.991 124 S CB -1.141 62.060 63.200 0.003 0.000 0.823 124 S HN 0.210 nan 8.310 nan 0.000 0.469 125 T N 2.306 116.861 114.554 0.001 0.000 2.770 125 T HA 0.108 4.458 4.350 0.000 0.000 0.263 125 T C 1.736 176.438 174.700 0.003 0.000 1.039 125 T CA 1.322 63.424 62.100 0.003 0.000 1.142 125 T CB -0.325 68.543 68.868 -0.000 0.000 0.868 125 T HN 0.389 nan 8.240 nan 0.000 0.435 126 I N 0.970 121.540 120.570 -0.000 0.000 2.208 126 I HA -0.177 3.993 4.170 0.000 0.000 0.245 126 I C 2.711 178.828 176.117 0.001 0.000 1.097 126 I CA 1.441 62.741 61.300 -0.001 0.000 1.363 126 I CB -0.331 37.666 38.000 -0.004 0.000 1.051 126 I HN 0.318 nan 8.210 nan 0.000 0.413 127 E N 0.844 121.045 120.200 0.002 0.000 2.208 127 E HA -0.179 4.171 4.350 0.000 0.000 0.193 127 E C 2.078 178.681 176.600 0.005 0.000 0.988 127 E CA 0.738 57.139 56.400 0.003 0.000 0.828 127 E CB 0.210 29.912 29.700 0.003 0.000 0.763 127 E HN 0.409 nan 8.360 nan 0.000 0.478 128 K N 0.056 120.460 120.400 0.007 0.000 2.103 128 K HA -0.069 4.252 4.320 0.000 0.000 0.204 128 K C 2.102 178.709 176.600 0.011 0.000 1.052 128 K CA 0.674 56.967 56.287 0.010 0.000 0.945 128 K CB 0.078 32.586 32.500 0.012 0.000 0.722 128 K HN 0.151 nan 8.250 nan 0.000 0.443 129 L N 0.325 121.554 121.223 0.010 0.000 2.109 129 L HA -0.096 4.244 4.340 0.000 0.000 0.207 129 L C 2.540 179.414 176.870 0.007 0.000 1.086 129 L CA 0.820 55.666 54.840 0.011 0.000 0.760 129 L CB -0.464 41.600 42.059 0.009 0.000 0.910 129 L HN 0.163 nan 8.230 nan 0.000 0.437 130 A N 0.014 122.837 122.820 0.005 0.000 1.902 130 A HA -0.250 4.070 4.320 0.000 0.000 0.217 130 A C 2.339 179.925 177.584 0.004 0.000 1.181 130 A CA 1.716 53.755 52.037 0.003 0.000 0.623 130 A CB -0.433 18.568 19.000 0.001 0.000 0.818 130 A HN 0.277 nan 8.150 nan 0.000 0.443 131 K N -0.840 119.564 120.400 0.006 0.000 2.360 131 K HA -0.140 4.180 4.320 0.000 0.000 0.201 131 K C 0.926 177.530 176.600 0.007 0.000 1.046 131 K CA 1.363 57.654 56.287 0.006 0.000 0.945 131 K CB -0.122 32.383 32.500 0.007 0.000 0.750 131 K HN 0.434 nan 8.250 nan 0.000 0.464 132 N N 0.257 118.963 118.700 0.008 0.000 2.214 132 N HA 0.041 4.781 4.740 0.000 0.000 0.214 132 N C -0.879 174.636 175.510 0.008 0.000 1.132 132 N CA 0.062 53.118 53.050 0.010 0.000 0.856 132 N CB 0.453 38.948 38.487 0.014 0.000 1.020 132 N HN -0.064 nan 8.380 nan 0.000 0.509 133 K N -0.478 119.926 120.400 0.006 0.000 3.129 133 K HA -0.211 4.109 4.320 0.000 0.000 0.273 133 K C -0.924 175.678 176.600 0.004 0.000 1.123 133 K CA 0.800 57.089 56.287 0.004 0.000 0.800 133 K CB -1.716 30.787 32.500 0.004 0.000 1.238 133 K HN 0.508 nan 8.250 nan 0.000 0.492 134 Q N -0.555 119.248 119.800 0.005 0.000 2.458 134 Q HA 0.593 4.933 4.340 0.000 0.000 0.282 134 Q C -0.691 175.308 176.000 -0.002 0.000 1.106 134 Q CA -1.176 54.629 55.803 0.003 0.000 0.814 134 Q CB 2.511 31.255 28.738 0.010 0.000 1.425 134 Q HN 0.007 nan 8.270 nan 0.000 0.437 135 K N 0.902 121.296 120.400 -0.010 0.000 2.443 135 K HA 0.536 4.856 4.320 0.000 0.000 0.251 135 K C -2.584 174.000 176.600 -0.026 0.000 0.972 135 K CA -1.987 54.290 56.287 -0.016 0.000 0.833 135 K CB 1.631 34.118 32.500 -0.021 0.000 1.317 135 K HN 0.399 nan 8.250 nan 0.000 0.441 136 P HA 0.050 nan 4.420 nan 0.000 0.269 136 P C -0.323 176.938 177.300 -0.066 0.000 1.215 136 P CA -0.186 62.897 63.100 -0.027 0.000 0.780 136 P CB 0.415 32.107 31.700 -0.014 0.000 0.898 137 I N 2.311 122.824 120.570 -0.095 0.000 2.533 137 I HA 0.040 4.210 4.170 0.000 0.000 0.284 137 I C 1.553 177.601 176.117 -0.116 0.000 1.109 137 I CA 0.419 61.590 61.300 -0.214 0.000 1.412 137 I CB -0.103 37.668 38.000 -0.382 0.000 1.396 137 I HN 0.427 nan 8.210 nan 0.000 0.543 138 T N 5.255 119.731 114.554 -0.129 0.000 2.918 138 T HA 0.365 4.715 4.350 0.000 0.000 0.283 138 T C -1.489 173.175 174.700 -0.061 0.000 1.001 138 T CA -1.669 60.395 62.100 -0.060 0.000 1.041 138 T CB 1.671 70.509 68.868 -0.050 0.000 1.028 138 T HN 0.427 nan 8.240 nan 0.000 0.511 139 P HA -0.048 nan 4.420 nan 0.000 0.220 139 P C 0.856 178.130 177.300 -0.043 0.000 1.148 139 P CA 0.987 64.127 63.100 0.066 0.000 0.803 139 P CB 0.203 32.028 31.700 0.208 0.000 0.782 140 E N -0.274 119.907 120.200 -0.031 0.000 2.072 140 E HA -0.093 4.258 4.350 0.000 0.000 0.191 140 E C 2.178 178.738 176.600 -0.067 0.000 0.985 140 E CA 1.573 57.953 56.400 -0.033 0.000 0.801 140 E CB -1.519 28.169 29.700 -0.019 0.000 0.750 140 E HN 0.209 nan 8.360 nan 0.000 0.452 141 T N 0.477 114.971 114.554 -0.100 0.000 2.746 141 T HA -0.135 4.216 4.350 0.000 0.000 0.267 141 T C 1.914 176.552 174.700 -0.103 0.000 1.039 141 T CA 1.372 63.407 62.100 -0.108 0.000 1.142 141 T CB -0.352 68.402 68.868 -0.189 0.000 0.866 141 T HN 0.282 nan 8.240 nan 0.000 0.444 142 A N 1.470 124.135 122.820 -0.260 0.000 1.898 142 A HA -0.095 4.225 4.320 0.000 0.000 0.216 142 A C 2.170 179.573 177.584 -0.301 0.000 1.181 142 A CA 1.461 53.307 52.037 -0.319 0.000 0.620 142 A CB -0.514 17.989 19.000 -0.828 0.000 0.819 142 A HN 0.537 nan 8.150 nan 0.000 0.442 143 E N -0.191 119.843 120.200 -0.276 0.000 2.204 143 E HA -0.178 4.172 4.350 0.000 0.000 0.195 143 E C 1.963 178.550 176.600 -0.022 0.000 0.990 143 E CA 1.153 57.500 56.400 -0.089 0.000 0.821 143 E CB -0.087 29.612 29.700 -0.003 0.000 0.750 143 E HN 0.582 nan 8.360 nan 0.000 0.477 144 K N 0.330 120.720 120.400 -0.018 0.000 2.057 144 K HA -0.149 4.171 4.320 0.000 0.000 0.206 144 K C 2.175 178.780 176.600 0.009 0.000 1.050 144 K CA 0.769 57.058 56.287 0.004 0.000 0.935 144 K CB -0.127 32.379 32.500 0.010 0.000 0.715 144 K HN 0.054 nan 8.250 nan 0.000 0.439 145 L N 0.992 122.227 121.223 0.020 0.000 2.093 145 L HA -0.069 4.271 4.340 0.000 0.000 0.208 145 L C 2.155 179.031 176.870 0.010 0.000 1.085 145 L CA 1.521 56.344 54.840 -0.029 0.000 0.755 145 L CB -0.481 41.489 42.059 -0.149 0.000 0.904 145 L HN 0.097 nan 8.230 nan 0.000 0.435 146 A N -0.713 122.136 122.820 0.048 0.000 1.972 146 A HA -0.203 4.117 4.320 0.000 0.000 0.219 146 A C 2.484 180.098 177.584 0.050 0.000 1.169 146 A CA 1.645 53.742 52.037 0.099 0.000 0.635 146 A CB -0.515 18.570 19.000 0.141 0.000 0.810 146 A HN 0.469 nan 8.150 nan 0.000 0.446 147 R N -0.558 119.959 120.500 0.029 0.000 2.062 147 R HA -0.093 4.247 4.340 0.000 0.000 0.229 147 R C 1.531 177.841 176.300 0.017 0.000 1.128 147 R CA 1.404 57.513 56.100 0.015 0.000 0.960 147 R CB -0.243 30.063 30.300 0.010 0.000 0.855 147 R HN 0.452 nan 8.270 nan 0.000 0.432 148 D N 0.648 121.057 120.400 0.015 0.000 2.104 148 D HA -0.149 4.491 4.640 0.000 0.000 0.194 148 D C 1.559 177.880 176.300 0.034 0.000 0.994 148 D CA 1.195 55.202 54.000 0.010 0.000 0.830 148 D CB -0.054 40.739 40.800 -0.012 0.000 0.959 148 D HN 0.222 nan 8.370 nan 0.000 0.452 149 L N -0.321 120.946 121.223 0.072 0.000 2.612 149 L HA 0.101 4.441 4.340 0.000 0.000 0.230 149 L C -0.033 176.977 176.870 0.234 0.000 1.140 149 L CA -0.139 54.798 54.840 0.162 0.000 0.896 149 L CB -0.189 42.007 42.059 0.229 0.000 1.065 149 L HN -0.116 nan 8.230 nan 0.000 0.447 150 K N -0.170 120.282 120.400 0.087 0.000 3.096 150 K HA -0.177 4.143 4.320 0.000 0.000 0.266 150 K C 0.196 176.656 176.600 -0.234 0.000 1.043 150 K CA 0.834 57.117 56.287 -0.006 0.000 0.758 150 K CB -1.917 30.606 32.500 0.040 0.000 1.260 150 K HN 0.410 nan 8.250 nan 0.000 0.481 151 A N -0.444 122.153 122.820 -0.373 0.000 2.332 151 A HA 0.391 4.711 4.320 0.000 0.000 0.258 151 A C 1.647 178.944 177.584 -0.478 0.000 1.087 151 A CA -0.122 51.339 52.037 -0.960 0.000 0.802 151 A CB 0.633 19.340 19.000 -0.489 0.000 1.042 151 A HN 0.090 nan 8.150 nan 0.000 0.489 152 V N 0.590 120.227 119.914 -0.463 0.000 2.490 152 V HA -0.032 4.088 4.120 0.000 0.000 0.250 152 V C 1.100 177.118 176.094 -0.127 0.000 1.061 152 V CA 2.421 64.590 62.300 -0.218 0.000 1.064 152 V CB -0.945 30.783 31.823 -0.158 0.000 0.670 152 V HN 0.905 nan 8.190 nan 0.000 0.461 153 K N -2.243 118.095 120.400 -0.104 0.000 2.931 153 K HA 0.170 4.490 4.320 0.000 0.000 0.292 153 K C -2.109 174.535 176.600 0.073 0.000 1.077 153 K CA -0.720 55.560 56.287 -0.011 0.000 0.829 153 K CB 1.189 33.672 32.500 -0.029 0.000 1.488 153 K HN -0.110 nan 8.250 nan 0.000 0.358 154 Y N 1.936 122.235 120.300 -0.002 0.000 2.360 154 Y HA 0.575 5.125 4.550 0.000 0.000 0.337 154 Y C -1.068 174.834 175.900 0.004 0.000 1.039 154 Y CA -0.350 57.775 58.100 0.042 0.000 1.109 154 Y CB 1.380 39.896 38.460 0.092 0.000 1.201 154 Y HN 0.354 nan 8.280 nan 0.000 0.458 155 V N 3.165 122.598 119.914 -0.803 0.000 3.049 155 V HA 0.775 4.895 4.120 0.000 0.000 0.309 155 V C -1.337 174.216 176.094 -0.900 0.000 1.148 155 V CA -1.011 60.872 62.300 -0.696 0.000 0.990 155 V CB 1.764 33.362 31.823 -0.375 0.000 1.039 155 V HN 0.880 nan 8.190 nan 0.000 0.430 156 E N 2.152 121.988 120.200 -0.608 0.000 2.416 156 E HA 0.900 5.250 4.350 0.000 0.000 0.273 156 E C -0.826 175.615 176.600 -0.264 0.000 0.935 156 E CA -0.704 55.438 56.400 -0.431 0.000 0.784 156 E CB 2.408 31.930 29.700 -0.296 0.000 1.301 156 E HN 1.554 nan 8.360 nan 0.000 0.454 157 C N -0.941 118.233 119.300 -0.210 0.000 3.295 157 C HA 0.834 5.294 4.460 0.000 0.000 0.341 157 C C -1.069 173.851 174.990 -0.116 0.000 1.418 157 C CA -0.764 58.167 59.018 -0.144 0.000 1.240 157 C CB 1.160 28.815 27.740 -0.142 0.000 1.562 157 C HN 0.710 nan 8.230 nan 0.000 0.457 158 S N -0.062 115.589 115.700 -0.081 0.000 2.659 158 S HA 0.650 5.120 4.470 0.000 0.000 0.312 158 S C 0.752 175.325 174.600 -0.046 0.000 1.114 158 S CA 0.317 58.470 58.200 -0.078 0.000 1.063 158 S CB 1.352 64.500 63.200 -0.086 0.000 0.996 158 S HN 2.042 nan 8.310 nan 0.000 0.478 159 A N 5.104 127.907 122.820 -0.028 0.000 1.972 159 A HA 0.035 4.355 4.320 0.000 0.000 0.219 159 A C 1.889 179.498 177.584 0.041 0.000 1.169 159 A CA 1.259 53.327 52.037 0.051 0.000 0.635 159 A CB -0.672 18.384 19.000 0.094 0.000 0.810 159 A HN 0.872 nan 8.150 nan 0.000 0.446 160 L N -0.209 120.913 121.223 -0.170 0.000 1.988 160 L HA -0.147 4.193 4.340 0.000 0.000 0.207 160 L C 2.832 179.554 176.870 -0.246 0.000 1.071 160 L CA 2.317 56.846 54.840 -0.519 0.000 0.744 160 L CB -0.324 41.343 42.059 -0.654 0.000 0.893 160 L HN 0.580 nan 8.230 nan 0.000 0.433 161 T N -4.262 110.205 114.554 -0.146 0.000 3.057 161 T HA 0.011 4.361 4.350 0.000 0.000 0.254 161 T C 1.051 175.742 174.700 -0.015 0.000 1.094 161 T CA 0.531 62.588 62.100 -0.072 0.000 1.088 161 T CB 0.175 69.001 68.868 -0.070 0.000 0.934 161 T HN 0.594 nan 8.240 nan 0.000 0.497 162 Q N -0.442 119.358 119.800 -0.000 0.000 2.374 162 Q HA -0.181 4.159 4.340 0.000 0.000 0.218 162 Q C 0.067 176.078 176.000 0.018 0.000 0.691 162 Q CA 0.979 56.804 55.803 0.037 0.000 1.340 162 Q CB -1.667 27.110 28.738 0.065 0.000 1.498 162 Q HN 0.711 nan 8.270 nan 0.000 0.739 163 K N 0.522 120.915 120.400 -0.011 0.000 2.416 163 K HA 0.205 4.526 4.320 0.000 0.000 0.283 163 K C 1.249 177.828 176.600 -0.035 0.000 1.037 163 K CA 1.261 57.536 56.287 -0.020 0.000 0.995 163 K CB 0.109 32.590 32.500 -0.032 0.000 0.938 163 K HN 0.341 nan 8.250 nan 0.000 0.475 164 G N 3.766 112.547 108.800 -0.033 0.000 2.234 164 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 164 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 164 G C 0.698 175.560 174.900 -0.062 0.000 0.987 164 G CA 0.378 45.440 45.100 -0.063 0.000 0.625 164 G HN 0.646 nan 8.290 nan 0.000 0.532 165 L N 0.410 121.629 121.223 -0.007 0.000 1.970 165 L HA -0.066 4.274 4.340 0.000 0.000 0.212 165 L C 2.889 179.811 176.870 0.087 0.000 1.071 165 L CA 2.731 57.598 54.840 0.046 0.000 0.751 165 L CB -0.364 41.779 42.059 0.139 0.000 0.889 165 L HN 0.429 nan 8.230 nan 0.000 0.432 166 K N -0.072 120.419 120.400 0.150 0.000 2.097 166 K HA -0.267 4.053 4.320 0.000 0.000 0.206 166 K C 1.811 178.455 176.600 0.074 0.000 1.049 166 K CA 1.971 58.383 56.287 0.208 0.000 0.933 166 K CB -0.145 32.474 32.500 0.199 0.000 0.717 166 K HN 0.295 nan 8.250 nan 0.000 0.442 167 N N 0.290 118.989 118.700 -0.002 0.000 2.166 167 N HA -0.146 4.594 4.740 0.000 0.000 0.186 167 N C 1.611 177.040 175.510 -0.135 0.000 1.019 167 N CA 1.304 54.322 53.050 -0.054 0.000 0.856 167 N CB -0.026 38.420 38.487 -0.068 0.000 0.993 167 N HN -0.017 nan 8.380 nan 0.000 0.426 168 V N -0.050 119.728 119.914 -0.227 0.000 2.282 168 V HA -0.247 3.873 4.120 0.000 0.000 0.249 168 V C 1.700 177.477 176.094 -0.528 0.000 1.057 168 V CA 1.774 63.820 62.300 -0.424 0.000 1.032 168 V CB -0.766 30.693 31.823 -0.608 0.000 0.645 168 V HN 0.290 nan 8.190 nan 0.000 0.447 169 F N -0.052 119.703 119.950 -0.325 0.000 2.367 169 F HA -0.052 4.475 4.527 0.000 0.000 0.298 169 F C 2.248 177.955 175.800 -0.156 0.000 1.094 169 F CA 1.144 58.949 58.000 -0.325 0.000 1.409 169 F CB -0.511 38.075 39.000 -0.690 0.000 1.064 169 F HN 0.186 nan 8.300 nan 0.000 0.528 170 D N 0.282 120.696 120.400 0.023 0.000 2.097 170 D HA -0.140 4.501 4.640 0.000 0.000 0.195 170 D C 2.144 178.426 176.300 -0.030 0.000 0.989 170 D CA 1.122 55.132 54.000 0.017 0.000 0.827 170 D CB -0.249 40.557 40.800 0.010 0.000 0.966 170 D HN 0.233 nan 8.370 nan 0.000 0.456 171 E N 0.781 120.937 120.200 -0.074 0.000 2.110 171 E HA -0.122 4.228 4.350 0.000 0.000 0.193 171 E C 2.090 178.642 176.600 -0.079 0.000 0.988 171 E CA 0.743 57.092 56.400 -0.085 0.000 0.804 171 E CB -0.207 29.422 29.700 -0.119 0.000 0.745 171 E HN 0.201 nan 8.360 nan 0.000 0.458 172 A N 1.361 124.120 122.820 -0.103 0.000 1.877 172 A HA -0.167 4.153 4.320 0.000 0.000 0.216 172 A C 2.342 179.918 177.584 -0.013 0.000 1.186 172 A CA 1.225 53.221 52.037 -0.068 0.000 0.620 172 A CB -0.711 18.236 19.000 -0.090 0.000 0.822 172 A HN 0.169 nan 8.150 nan 0.000 0.443 173 I N -1.037 119.534 120.570 0.002 0.000 2.208 173 I HA -0.249 3.922 4.170 0.000 0.000 0.245 173 I C 2.394 178.495 176.117 -0.027 0.000 1.097 173 I CA 0.976 62.273 61.300 -0.005 0.000 1.363 173 I CB -0.275 37.715 38.000 -0.016 0.000 1.051 173 I HN 0.266 nan 8.210 nan 0.000 0.413 174 L N 0.792 121.996 121.223 -0.032 0.000 2.017 174 L HA -0.181 4.160 4.340 0.000 0.000 0.208 174 L C 2.653 179.511 176.870 -0.021 0.000 1.073 174 L CA 2.215 57.036 54.840 -0.032 0.000 0.745 174 L CB -1.042 40.997 42.059 -0.034 0.000 0.894 174 L HN 0.215 nan 8.230 nan 0.000 0.432 175 A N -0.974 121.833 122.820 -0.022 0.000 1.908 175 A HA -0.182 4.138 4.320 0.000 0.000 0.218 175 A C 2.442 180.030 177.584 0.007 0.000 1.181 175 A CA 1.935 53.963 52.037 -0.014 0.000 0.627 175 A CB -1.028 17.959 19.000 -0.021 0.000 0.818 175 A HN 0.465 nan 8.150 nan 0.000 0.445 176 A N -0.440 122.388 122.820 0.014 0.000 1.933 176 A HA 0.009 4.329 4.320 0.000 0.000 0.218 176 A C 2.003 179.612 177.584 0.041 0.000 1.175 176 A CA 1.495 53.553 52.037 0.034 0.000 0.628 176 A CB -0.484 18.543 19.000 0.046 0.000 0.814 176 A HN 0.486 nan 8.150 nan 0.000 0.444 177 L N -0.645 120.593 121.223 0.025 0.000 2.567 177 L HA 0.103 4.444 4.340 0.000 0.000 0.225 177 L C 1.016 177.900 176.870 0.024 0.000 1.119 177 L CA -0.245 54.614 54.840 0.032 0.000 0.871 177 L CB -0.373 41.687 42.059 0.003 0.000 1.036 177 L HN 0.407 nan 8.230 nan 0.000 0.459 178 E N 0.000 120.208 120.200 0.014 0.000 2.725 178 E HA 0.000 4.350 4.350 0.000 0.000 0.291 178 E CA 0.000 56.406 56.400 0.009 0.000 0.976 178 E CB 0.000 29.700 29.700 0.000 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440