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 2cei_1_A DATA FIRST_RESID 5 DATA SEQUENCE TSQVRQNYHQ DSEAAINRQI NLELYASYVY LSMSYYFDRD DVALKNFAKY DATA SEQUENCE FLHQSHEERE HAEKLMKLQN QRGGRIFLQD IQKPDCDDWE SGLNAMECAL DATA SEQUENCE HLEKNVNQSL LELHKLATDK NDPHLCDFIE THYLNEQVKA IKELGDHVTN 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 0.000 174.704 174.700 0.007 0.000 1.109 5 T CA 0.000 62.107 62.100 0.012 0.000 1.349 5 T CB 0.000 68.871 68.868 0.005 0.000 0.612 6 S N 2.880 118.586 115.700 0.009 0.000 2.558 6 S HA 0.091 4.560 4.470 -0.003 0.000 0.288 6 S C 1.786 176.380 174.600 -0.010 0.000 1.318 6 S CA 0.654 58.852 58.200 -0.004 0.000 1.056 6 S CB 0.789 63.983 63.200 -0.009 0.000 0.853 6 S HN 0.831 nan 8.310 nan 0.000 0.505 7 Q N 3.142 122.932 119.800 -0.016 0.000 2.297 7 Q HA -0.102 4.236 4.340 -0.003 0.000 0.208 7 Q C 1.506 177.490 176.000 -0.027 0.000 0.981 7 Q CA 1.837 57.629 55.803 -0.019 0.000 0.876 7 Q CB -0.599 28.128 28.738 -0.019 0.000 0.921 7 Q HN 0.721 nan 8.270 nan 0.000 0.446 8 V N -2.113 117.779 119.914 -0.037 0.000 3.590 8 V HA 0.186 4.305 4.120 -0.003 0.000 0.265 8 V C 1.093 177.150 176.094 -0.061 0.000 1.239 8 V CA -0.142 62.124 62.300 -0.056 0.000 1.117 8 V CB -0.445 31.331 31.823 -0.077 0.000 0.818 8 V HN 0.185 nan 8.190 nan 0.000 0.451 9 R N 1.826 122.306 120.500 -0.034 0.000 2.489 9 R HA 0.341 4.679 4.340 -0.003 0.000 0.287 9 R C -0.285 176.015 176.300 -0.001 0.000 1.053 9 R CA 0.249 56.343 56.100 -0.010 0.000 1.036 9 R CB 0.256 30.580 30.300 0.039 0.000 0.966 9 R HN 0.736 nan 8.270 nan 0.000 0.432 10 Q N 3.587 123.390 119.800 0.005 0.000 2.313 10 Q HA 0.059 4.397 4.340 -0.003 0.000 0.260 10 Q C -1.023 175.008 176.000 0.051 0.000 0.972 10 Q CA -0.527 55.284 55.803 0.014 0.000 0.886 10 Q CB 1.171 29.898 28.738 -0.017 0.000 1.373 10 Q HN 0.788 nan 8.270 nan 0.000 0.416 11 N N 2.047 120.789 118.700 0.070 0.000 2.708 11 N HA -0.262 4.476 4.740 -0.003 0.000 0.249 11 N C -2.095 173.528 175.510 0.189 0.000 1.097 11 N CA 1.064 54.175 53.050 0.101 0.000 0.710 11 N CB -0.851 37.684 38.487 0.080 0.000 1.032 11 N HN 0.559 nan 8.380 nan 0.000 0.551 12 Y N 1.303 121.610 120.300 0.011 0.000 2.464 12 Y HA 0.356 4.904 4.550 -0.002 0.000 0.326 12 Y C 0.070 175.990 175.900 0.034 0.000 0.969 12 Y CA -1.207 56.907 58.100 0.023 0.000 1.270 12 Y CB 0.133 38.587 38.460 -0.009 0.000 1.103 12 Y HN 0.165 nan 8.280 nan 0.000 0.491 13 H N 4.349 123.304 119.070 -0.190 0.000 2.815 13 H HA -0.004 4.550 4.556 -0.003 0.000 0.350 13 H C 1.177 176.310 175.328 -0.324 0.000 1.080 13 H CA 1.092 57.021 56.048 -0.198 0.000 1.433 13 H CB 1.284 30.965 29.762 -0.135 0.000 1.432 13 H HN 0.920 nan 8.280 nan 0.000 0.592 14 Q N 2.752 122.351 119.800 -0.336 0.000 2.173 14 Q HA -0.202 4.137 4.340 -0.003 0.000 0.208 14 Q C 0.724 176.722 176.000 -0.003 0.000 0.989 14 Q CA 2.169 57.878 55.803 -0.157 0.000 0.872 14 Q CB 0.238 28.877 28.738 -0.165 0.000 0.909 14 Q HN 0.679 nan 8.270 nan 0.000 0.420 15 D N -0.620 119.946 120.400 0.277 0.000 2.144 15 D HA -0.085 4.553 4.640 -0.003 0.000 0.200 15 D C 1.995 178.266 176.300 -0.048 0.000 0.978 15 D CA 1.236 55.280 54.000 0.074 0.000 0.833 15 D CB -0.204 40.585 40.800 -0.018 0.000 0.961 15 D HN 0.152 nan 8.370 nan 0.000 0.470 16 S N 0.468 116.099 115.700 -0.115 0.000 2.356 16 S HA -0.188 4.281 4.470 -0.003 0.000 0.223 16 S C 1.860 176.306 174.600 -0.257 0.000 1.032 16 S CA 1.132 59.212 58.200 -0.201 0.000 1.005 16 S CB -0.206 62.829 63.200 -0.274 0.000 0.867 16 S HN 0.390 nan 8.310 nan 0.000 0.449 17 E N 1.410 121.329 120.200 -0.468 0.000 2.058 17 E HA -0.202 4.147 4.350 -0.003 0.000 0.194 17 E C 2.115 178.701 176.600 -0.023 0.000 0.997 17 E CA 1.177 57.433 56.400 -0.240 0.000 0.801 17 E CB -0.291 29.273 29.700 -0.226 0.000 0.746 17 E HN 0.472 nan 8.360 nan 0.000 0.450 18 A N 1.117 123.917 122.820 -0.032 0.000 1.902 18 A HA -0.080 4.239 4.320 -0.003 0.000 0.217 18 A C 2.408 180.001 177.584 0.015 0.000 1.181 18 A CA 1.863 53.907 52.037 0.011 0.000 0.623 18 A CB -0.792 18.205 19.000 -0.005 0.000 0.818 18 A HN 0.439 nan 8.150 nan 0.000 0.443 19 A N -0.167 122.650 122.820 -0.005 0.000 1.930 19 A HA -0.027 4.291 4.320 -0.003 0.000 0.217 19 A C 2.007 179.607 177.584 0.025 0.000 1.175 19 A CA 1.472 53.513 52.037 0.005 0.000 0.627 19 A CB -0.454 18.542 19.000 -0.008 0.000 0.815 19 A HN 0.405 nan 8.150 nan 0.000 0.443 20 I N 0.774 121.367 120.570 0.039 0.000 2.226 20 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 20 I C 1.915 178.070 176.117 0.064 0.000 1.100 20 I CA 1.331 62.667 61.300 0.059 0.000 1.374 20 I CB -1.500 36.560 38.000 0.101 0.000 1.057 20 I HN 0.331 nan 8.210 nan 0.000 0.413 21 N N 1.072 119.818 118.700 0.076 0.000 2.120 21 N HA -0.163 4.575 4.740 -0.003 0.000 0.188 21 N C 1.935 177.489 175.510 0.074 0.000 1.024 21 N CA 1.129 54.233 53.050 0.089 0.000 0.852 21 N CB -0.283 38.282 38.487 0.130 0.000 1.003 21 N HN 0.407 nan 8.380 nan 0.000 0.424 22 R N 0.402 120.935 120.500 0.055 0.000 2.092 22 R HA -0.100 4.239 4.340 -0.003 0.000 0.231 22 R C 2.089 178.419 176.300 0.049 0.000 1.119 22 R CA 0.997 57.123 56.100 0.043 0.000 0.970 22 R CB -0.155 30.159 30.300 0.024 0.000 0.864 22 R HN 0.202 nan 8.270 nan 0.000 0.440 23 Q N 1.111 120.938 119.800 0.046 0.000 2.119 23 Q HA -0.061 4.278 4.340 -0.003 0.000 0.201 23 Q C 1.835 177.881 176.000 0.077 0.000 0.972 23 Q CA 1.342 57.173 55.803 0.047 0.000 0.847 23 Q CB -0.093 28.652 28.738 0.011 0.000 0.903 23 Q HN 0.305 nan 8.270 nan 0.000 0.433 24 I N 0.698 121.316 120.570 0.080 0.000 2.163 24 I HA -0.335 3.834 4.170 -0.003 0.000 0.243 24 I C 2.417 178.601 176.117 0.110 0.000 1.085 24 I CA 1.482 62.842 61.300 0.101 0.000 1.347 24 I CB -0.529 37.523 38.000 0.087 0.000 1.044 24 I HN 0.412 nan 8.210 nan 0.000 0.408 25 N N 1.070 119.828 118.700 0.098 0.000 2.104 25 N HA -0.215 4.524 4.740 -0.003 0.000 0.190 25 N C 2.020 177.618 175.510 0.147 0.000 1.024 25 N CA 1.426 54.541 53.050 0.107 0.000 0.853 25 N CB -0.029 38.506 38.487 0.080 0.000 1.008 25 N HN 0.196 nan 8.380 nan 0.000 0.424 26 L N 2.117 123.419 121.223 0.132 0.000 2.093 26 L HA -0.061 4.277 4.340 -0.003 0.000 0.208 26 L C 2.110 179.121 176.870 0.235 0.000 1.085 26 L CA 1.621 56.564 54.840 0.172 0.000 0.755 26 L CB -0.629 41.497 42.059 0.112 0.000 0.904 26 L HN 0.074 nan 8.230 nan 0.000 0.435 27 E N -0.182 120.140 120.200 0.202 0.000 2.072 27 E HA -0.188 4.161 4.350 -0.003 0.000 0.191 27 E C 2.312 179.027 176.600 0.192 0.000 0.985 27 E CA 1.465 58.000 56.400 0.225 0.000 0.801 27 E CB -0.429 29.421 29.700 0.251 0.000 0.750 27 E HN 0.526 nan 8.360 nan 0.000 0.452 28 L N 0.005 121.332 121.223 0.172 0.000 2.017 28 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 28 L C 2.625 179.604 176.870 0.181 0.000 1.073 28 L CA 1.393 56.316 54.840 0.138 0.000 0.745 28 L CB -0.650 41.472 42.059 0.105 0.000 0.894 28 L HN 0.114 nan 8.230 nan 0.000 0.432 29 Y N 0.956 121.325 120.300 0.116 0.000 2.128 29 Y HA -0.338 4.211 4.550 -0.002 0.000 0.284 29 Y C 2.503 178.487 175.900 0.139 0.000 1.154 29 Y CA 1.432 59.623 58.100 0.151 0.000 1.149 29 Y CB -0.405 38.123 38.460 0.113 0.000 0.976 29 Y HN 0.110 nan 8.280 nan 0.000 0.505 30 A N -0.849 122.021 122.820 0.084 0.000 1.908 30 A HA -0.247 4.072 4.320 -0.003 0.000 0.218 30 A C 2.519 180.110 177.584 0.012 0.000 1.181 30 A CA 2.083 54.095 52.037 -0.041 0.000 0.627 30 A CB -1.524 17.557 19.000 0.135 0.000 0.818 30 A HN 0.544 nan 8.150 nan 0.000 0.445 31 S N -1.985 113.779 115.700 0.107 0.000 2.374 31 S HA -0.216 4.252 4.470 -0.003 0.000 0.227 31 S C 1.953 176.636 174.600 0.138 0.000 1.037 31 S CA 1.765 60.036 58.200 0.118 0.000 1.024 31 S CB -0.527 62.712 63.200 0.065 0.000 0.861 31 S HN 0.603 nan 8.310 nan 0.000 0.456 32 Y N 2.040 122.295 120.300 -0.076 0.000 2.200 32 Y HA -0.038 4.510 4.550 -0.003 0.000 0.290 32 Y C 2.462 178.278 175.900 -0.140 0.000 1.137 32 Y CA 0.803 58.850 58.100 -0.088 0.000 1.163 32 Y CB -0.999 37.408 38.460 -0.087 0.000 0.988 32 Y HN 0.118 nan 8.280 nan 0.000 0.518 33 V N -0.744 119.020 119.914 -0.249 0.000 2.287 33 V HA -0.350 3.769 4.120 -0.003 0.000 0.248 33 V C 2.104 177.980 176.094 -0.363 0.000 1.053 33 V CA 2.202 64.263 62.300 -0.399 0.000 1.027 33 V CB -1.005 30.438 31.823 -0.634 0.000 0.646 33 V HN 0.316 nan 8.190 nan 0.000 0.447 34 Y N -0.852 119.325 120.300 -0.205 0.000 2.242 34 Y HA -0.123 4.426 4.550 -0.002 0.000 0.291 34 Y C 2.105 177.970 175.900 -0.058 0.000 1.137 34 Y CA 1.069 59.059 58.100 -0.182 0.000 1.181 34 Y CB -0.621 37.795 38.460 -0.074 0.000 0.989 34 Y HN 0.173 nan 8.280 nan 0.000 0.527 35 L N -0.790 120.539 121.223 0.177 0.000 2.012 35 L HA -0.215 4.123 4.340 -0.003 0.000 0.210 35 L C 2.616 179.651 176.870 0.275 0.000 1.073 35 L CA 2.158 57.138 54.840 0.233 0.000 0.748 35 L CB -1.194 41.028 42.059 0.271 0.000 0.891 35 L HN 0.191 nan 8.230 nan 0.000 0.431 36 S N -1.117 114.676 115.700 0.155 0.000 2.356 36 S HA -0.242 4.227 4.470 -0.003 0.000 0.223 36 S C 2.058 176.803 174.600 0.242 0.000 1.032 36 S CA 1.800 60.126 58.200 0.210 0.000 1.005 36 S CB -0.256 63.057 63.200 0.189 0.000 0.867 36 S HN 0.503 nan 8.310 nan 0.000 0.449 37 M N 0.691 120.212 119.600 -0.132 0.000 2.080 37 M HA -0.104 4.375 4.480 -0.003 0.000 0.260 37 M C 2.592 179.047 176.300 0.259 0.000 1.068 37 M CA 1.738 56.813 55.300 -0.375 0.000 1.109 37 M CB -0.713 31.278 32.600 -1.015 0.000 1.342 37 M HN 0.457 nan 8.290 nan 0.000 0.405 38 S N -0.286 115.592 115.700 0.297 0.000 2.368 38 S HA -0.212 4.256 4.470 -0.003 0.000 0.226 38 S C 1.731 176.415 174.600 0.141 0.000 1.044 38 S CA 1.681 60.065 58.200 0.307 0.000 1.062 38 S CB -0.374 62.884 63.200 0.096 0.000 0.931 38 S HN 0.473 nan 8.310 nan 0.000 0.440 39 Y N -0.220 120.237 120.300 0.262 0.000 2.457 39 Y HA 0.056 4.605 4.550 -0.003 0.000 0.292 39 Y C 2.091 178.092 175.900 0.168 0.000 1.125 39 Y CA 0.849 59.067 58.100 0.196 0.000 1.254 39 Y CB -0.627 37.923 38.460 0.149 0.000 1.012 39 Y HN 0.485 nan 8.280 nan 0.000 0.555 40 Y N -0.394 120.007 120.300 0.167 0.000 2.128 40 Y HA -0.313 4.236 4.550 -0.003 0.000 0.284 40 Y C 1.623 177.408 175.900 -0.193 0.000 1.154 40 Y CA 1.644 59.726 58.100 -0.030 0.000 1.149 40 Y CB -0.802 37.623 38.460 -0.059 0.000 0.976 40 Y HN 0.057 nan 8.280 nan 0.000 0.505 41 F N 0.011 120.043 119.950 0.137 0.000 2.502 41 F HA -0.034 4.492 4.527 -0.002 0.000 0.298 41 F C 1.983 177.778 175.800 -0.008 0.000 1.111 41 F CA 1.450 59.474 58.000 0.039 0.000 1.445 41 F CB -0.513 38.629 39.000 0.237 0.000 1.081 41 F HN 0.145 nan 8.300 nan 0.000 0.558 42 D N -0.155 120.308 120.400 0.106 0.000 2.347 42 D HA -0.032 4.607 4.640 -0.003 0.000 0.213 42 D C 0.805 177.130 176.300 0.041 0.000 0.985 42 D CA 0.156 54.201 54.000 0.075 0.000 0.879 42 D CB 0.149 40.992 40.800 0.072 0.000 0.919 42 D HN 0.037 nan 8.370 nan 0.000 0.526 43 R N 0.914 121.383 120.500 -0.052 0.000 2.679 43 R HA 0.015 4.353 4.340 -0.003 0.000 0.268 43 R C 1.417 177.682 176.300 -0.060 0.000 1.044 43 R CA 0.608 56.662 56.100 -0.078 0.000 1.105 43 R CB 0.448 30.621 30.300 -0.210 0.000 0.989 43 R HN 0.328 nan 8.270 nan 0.000 0.447 44 D N 1.827 122.211 120.400 -0.026 0.000 2.263 44 D HA -0.176 4.463 4.640 -0.003 0.000 0.208 44 D C 0.209 176.493 176.300 -0.026 0.000 0.971 44 D CA 1.114 55.107 54.000 -0.011 0.000 0.867 44 D CB 0.050 40.852 40.800 0.002 0.000 0.929 44 D HN 0.602 nan 8.370 nan 0.000 0.492 45 D N 0.156 120.519 120.400 -0.061 0.000 2.368 45 D HA 0.043 4.682 4.640 -0.003 0.000 0.218 45 D C 1.447 177.689 176.300 -0.097 0.000 1.112 45 D CA -0.259 53.705 54.000 -0.060 0.000 0.834 45 D CB 0.679 41.447 40.800 -0.053 0.000 0.953 45 D HN 0.255 nan 8.370 nan 0.000 0.505 46 V N -0.094 119.740 119.914 -0.133 0.000 3.278 46 V HA 0.456 4.575 4.120 -0.003 0.000 0.215 46 V C 1.016 177.109 176.094 -0.001 0.000 1.287 46 V CA 0.280 62.492 62.300 -0.147 0.000 1.302 46 V CB -0.541 30.995 31.823 -0.477 0.000 1.228 46 V HN 0.295 nan 8.190 nan 0.000 0.523 47 A N 0.806 123.635 122.820 0.015 0.000 2.800 47 A HA -0.184 4.134 4.320 -0.003 0.000 0.292 47 A C -0.091 177.576 177.584 0.137 0.000 1.474 47 A CA 0.791 52.873 52.037 0.076 0.000 0.744 47 A CB -2.183 16.855 19.000 0.063 0.000 1.044 47 A HN 0.477 nan 8.150 nan 0.000 0.489 48 L N -0.389 120.955 121.223 0.201 0.000 2.371 48 L HA 0.296 4.634 4.340 -0.003 0.000 0.262 48 L C 1.321 178.328 176.870 0.227 0.000 1.054 48 L CA -0.540 54.437 54.840 0.229 0.000 0.924 48 L CB 0.917 43.120 42.059 0.240 0.000 1.295 48 L HN 0.426 nan 8.230 nan 0.000 0.441 49 K N 0.393 120.867 120.400 0.122 0.000 2.147 49 K HA -0.083 4.236 4.320 -0.003 0.000 0.205 49 K C 1.367 177.990 176.600 0.038 0.000 1.049 49 K CA 1.065 57.397 56.287 0.075 0.000 0.936 49 K CB 0.112 32.629 32.500 0.028 0.000 0.722 49 K HN 0.502 nan 8.250 nan 0.000 0.446 50 N N 0.294 118.987 118.700 -0.011 0.000 2.300 50 N HA -0.041 4.698 4.740 -0.003 0.000 0.179 50 N C 1.634 177.045 175.510 -0.165 0.000 1.016 50 N CA 0.916 53.894 53.050 -0.119 0.000 0.876 50 N CB -0.164 38.182 38.487 -0.234 0.000 0.979 50 N HN 0.073 nan 8.380 nan 0.000 0.432 51 F N 2.017 121.822 119.950 -0.241 0.000 2.095 51 F HA -0.161 4.365 4.527 -0.002 0.000 0.298 51 F C 2.492 178.205 175.800 -0.144 0.000 1.104 51 F CA 1.316 59.074 58.000 -0.404 0.000 1.232 51 F CB -0.534 38.026 39.000 -0.732 0.000 0.987 51 F HN 0.015 nan 8.300 nan 0.000 0.475 52 A N 0.000 122.982 122.820 0.268 0.000 1.883 52 A HA -0.253 4.066 4.320 -0.003 0.000 0.217 52 A C 2.212 179.861 177.584 0.108 0.000 1.186 52 A CA 2.037 54.226 52.037 0.253 0.000 0.624 52 A CB -0.713 18.378 19.000 0.151 0.000 0.822 52 A HN 0.355 nan 8.150 nan 0.000 0.444 53 K N -1.928 118.495 120.400 0.038 0.000 2.057 53 K HA -0.174 4.145 4.320 -0.003 0.000 0.207 53 K C 2.019 178.626 176.600 0.012 0.000 1.049 53 K CA 1.725 58.020 56.287 0.013 0.000 0.931 53 K CB -0.402 32.086 32.500 -0.022 0.000 0.714 53 K HN 0.618 nan 8.250 nan 0.000 0.440 54 Y N 0.705 120.876 120.300 -0.215 0.000 2.114 54 Y HA -0.245 4.304 4.550 -0.003 0.000 0.284 54 Y C 1.856 177.622 175.900 -0.223 0.000 1.143 54 Y CA 1.542 59.446 58.100 -0.326 0.000 1.135 54 Y CB -0.289 37.789 38.460 -0.637 0.000 0.980 54 Y HN -0.092 nan 8.280 nan 0.000 0.499 55 F N -0.775 119.190 119.950 0.024 0.000 2.234 55 F HA -0.135 4.391 4.527 -0.002 0.000 0.299 55 F C 2.161 177.895 175.800 -0.112 0.000 1.087 55 F CA 0.905 58.869 58.000 -0.060 0.000 1.340 55 F CB -1.163 37.952 39.000 0.191 0.000 1.031 55 F HN 0.159 nan 8.300 nan 0.000 0.500 56 L N -0.291 121.000 121.223 0.114 0.000 2.046 56 L HA -0.223 4.115 4.340 -0.003 0.000 0.208 56 L C 2.498 179.379 176.870 0.018 0.000 1.077 56 L CA 1.927 56.790 54.840 0.038 0.000 0.747 56 L CB -1.014 41.081 42.059 0.060 0.000 0.896 56 L HN 0.231 nan 8.230 nan 0.000 0.432 57 H N -1.266 117.768 119.070 -0.060 0.000 2.319 57 H HA -0.174 4.380 4.556 -0.003 0.000 0.299 57 H C 2.099 177.303 175.328 -0.208 0.000 1.092 57 H CA 2.070 58.072 56.048 -0.077 0.000 1.302 57 H CB 0.150 29.810 29.762 -0.171 0.000 1.373 57 H HN 0.367 nan 8.280 nan 0.000 0.497 58 Q N 0.056 119.621 119.800 -0.393 0.000 2.084 58 Q HA -0.154 4.184 4.340 -0.003 0.000 0.202 58 Q C 2.641 178.373 176.000 -0.446 0.000 0.978 58 Q CA 1.399 56.829 55.803 -0.622 0.000 0.844 58 Q CB -0.890 27.114 28.738 -1.224 0.000 0.898 58 Q HN 0.450 nan 8.270 nan 0.000 0.426 59 S N 0.037 115.582 115.700 -0.257 0.000 2.359 59 S HA -0.206 4.262 4.470 -0.003 0.000 0.224 59 S C 1.767 176.250 174.600 -0.195 0.000 1.035 59 S CA 1.508 59.643 58.200 -0.109 0.000 1.018 59 S CB -0.185 62.961 63.200 -0.090 0.000 0.876 59 S HN 0.556 nan 8.310 nan 0.000 0.448 60 H N 0.379 119.364 119.070 -0.142 0.000 2.353 60 H HA 0.012 4.566 4.556 -0.002 0.000 0.300 60 H C 2.314 177.498 175.328 -0.240 0.000 1.090 60 H CA 1.693 57.645 56.048 -0.159 0.000 1.327 60 H CB -0.126 29.534 29.762 -0.170 0.000 1.383 60 H HN 0.543 nan 8.280 nan 0.000 0.508 61 E N 0.580 120.614 120.200 -0.277 0.000 2.077 61 E HA -0.193 4.156 4.350 -0.003 0.000 0.193 61 E C 1.753 178.028 176.600 -0.541 0.000 0.989 61 E CA 0.928 57.088 56.400 -0.400 0.000 0.800 61 E CB 0.230 29.636 29.700 -0.490 0.000 0.746 61 E HN 0.428 nan 8.360 nan 0.000 0.452 62 E N 0.456 120.418 120.200 -0.397 0.000 2.085 62 E HA -0.232 4.117 4.350 -0.003 0.000 0.194 62 E C 2.128 178.684 176.600 -0.074 0.000 0.994 62 E CA 1.114 57.364 56.400 -0.250 0.000 0.801 62 E CB -0.287 29.423 29.700 0.017 0.000 0.743 62 E HN 0.152 nan 8.360 nan 0.000 0.453 63 R N 1.471 121.944 120.500 -0.045 0.000 2.081 63 R HA -0.130 4.208 4.340 -0.003 0.000 0.235 63 R C 1.932 178.258 176.300 0.044 0.000 1.131 63 R CA 1.405 57.518 56.100 0.022 0.000 0.960 63 R CB -0.144 30.172 30.300 0.027 0.000 0.856 63 R HN 0.000 nan 8.270 nan 0.000 0.436 64 E N 0.002 120.204 120.200 0.003 0.000 2.106 64 E HA -0.188 4.161 4.350 -0.003 0.000 0.192 64 E C 2.014 178.720 176.600 0.176 0.000 0.984 64 E CA 1.507 57.941 56.400 0.056 0.000 0.806 64 E CB -0.457 29.253 29.700 0.017 0.000 0.750 64 E HN 0.687 nan 8.360 nan 0.000 0.458 65 H N 0.535 119.658 119.070 0.088 0.000 2.352 65 H HA -0.076 4.479 4.556 -0.003 0.000 0.299 65 H C 2.113 177.601 175.328 0.268 0.000 1.097 65 H CA 0.865 57.027 56.048 0.191 0.000 1.311 65 H CB 0.084 29.988 29.762 0.238 0.000 1.377 65 H HN 0.195 nan 8.280 nan 0.000 0.504 66 A N 1.343 124.349 122.820 0.309 0.000 1.877 66 A HA -0.217 4.102 4.320 -0.003 0.000 0.216 66 A C 2.128 179.821 177.584 0.180 0.000 1.186 66 A CA 1.785 53.953 52.037 0.218 0.000 0.620 66 A CB -0.398 18.693 19.000 0.152 0.000 0.822 66 A HN 0.460 nan 8.150 nan 0.000 0.443 67 E N -0.567 119.724 120.200 0.152 0.000 2.077 67 E HA -0.220 4.129 4.350 -0.003 0.000 0.193 67 E C 2.103 178.786 176.600 0.138 0.000 0.989 67 E CA 1.400 57.868 56.400 0.114 0.000 0.800 67 E CB -0.135 29.615 29.700 0.083 0.000 0.746 67 E HN 0.671 nan 8.360 nan 0.000 0.452 68 K N 0.960 121.481 120.400 0.201 0.000 2.097 68 K HA -0.150 4.168 4.320 -0.003 0.000 0.206 68 K C 2.087 178.885 176.600 0.330 0.000 1.049 68 K CA 0.842 57.277 56.287 0.247 0.000 0.933 68 K CB -0.012 32.643 32.500 0.258 0.000 0.717 68 K HN 0.069 nan 8.250 nan 0.000 0.442 69 L N 0.509 121.941 121.223 0.348 0.000 2.083 69 L HA -0.161 4.177 4.340 -0.003 0.000 0.209 69 L C 2.557 179.471 176.870 0.074 0.000 1.083 69 L CA 1.218 56.192 54.840 0.222 0.000 0.752 69 L CB -0.238 41.926 42.059 0.176 0.000 0.899 69 L HN 0.255 nan 8.230 nan 0.000 0.433 70 M N -0.703 118.945 119.600 0.080 0.000 2.132 70 M HA -0.225 4.253 4.480 -0.003 0.000 0.263 70 M C 2.373 178.671 176.300 -0.002 0.000 1.065 70 M CA 1.608 56.926 55.300 0.030 0.000 1.122 70 M CB -0.359 32.261 32.600 0.034 0.000 1.365 70 M HN 0.118 nan 8.290 nan 0.000 0.411 71 K N 0.860 121.271 120.400 0.018 0.000 2.026 71 K HA -0.184 4.134 4.320 -0.003 0.000 0.208 71 K C 2.063 178.620 176.600 -0.071 0.000 1.048 71 K CA 1.128 57.410 56.287 -0.009 0.000 0.929 71 K CB -0.240 32.276 32.500 0.027 0.000 0.713 71 K HN 0.250 nan 8.250 nan 0.000 0.439 72 L N 1.707 122.857 121.223 -0.122 0.000 2.012 72 L HA -0.243 4.096 4.340 -0.003 0.000 0.210 72 L C 2.358 179.061 176.870 -0.279 0.000 1.073 72 L CA 2.042 56.690 54.840 -0.321 0.000 0.748 72 L CB -1.128 40.456 42.059 -0.792 0.000 0.891 72 L HN 0.366 nan 8.230 nan 0.000 0.431 73 Q N 0.507 120.205 119.800 -0.169 0.000 2.045 73 Q HA -0.237 4.101 4.340 -0.003 0.000 0.206 73 Q C 1.964 177.887 176.000 -0.129 0.000 0.991 73 Q CA 2.439 58.186 55.803 -0.093 0.000 0.851 73 Q CB -0.212 28.523 28.738 -0.006 0.000 0.911 73 Q HN 0.509 nan 8.270 nan 0.000 0.418 74 N N -0.306 118.328 118.700 -0.110 0.000 2.188 74 N HA -0.123 4.615 4.740 -0.003 0.000 0.184 74 N C 1.618 177.044 175.510 -0.139 0.000 1.018 74 N CA 1.158 54.146 53.050 -0.104 0.000 0.858 74 N CB -0.166 38.276 38.487 -0.076 0.000 0.989 74 N HN 0.412 nan 8.380 nan 0.000 0.426 75 Q N 0.038 119.739 119.800 -0.165 0.000 2.096 75 Q HA -0.023 4.315 4.340 -0.003 0.000 0.204 75 Q C 1.307 177.146 176.000 -0.269 0.000 0.982 75 Q CA 1.059 56.751 55.803 -0.185 0.000 0.850 75 Q CB 0.107 28.743 28.738 -0.170 0.000 0.901 75 Q HN 0.186 nan 8.270 nan 0.000 0.422 76 R N -1.109 119.149 120.500 -0.403 0.000 2.297 76 R HA 0.067 4.405 4.340 -0.003 0.000 0.197 76 R C 1.145 177.208 176.300 -0.396 0.000 0.943 76 R CA 0.823 56.557 56.100 -0.609 0.000 1.038 76 R CB 0.375 29.882 30.300 -1.322 0.000 0.957 76 R HN 0.464 nan 8.270 nan 0.000 0.484 77 G N 0.076 108.744 108.800 -0.220 0.000 2.157 77 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.248 77 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.248 77 G C 0.576 175.492 174.900 0.027 0.000 0.979 77 G CA 0.117 45.170 45.100 -0.078 0.000 0.650 77 G HN 0.600 nan 8.290 nan 0.000 0.529 78 G N -0.773 108.077 108.800 0.083 0.000 2.684 78 G HA2 0.508 4.466 3.960 -0.003 0.000 0.255 78 G HA3 0.508 4.466 3.960 -0.003 0.000 0.255 78 G C -0.020 174.925 174.900 0.074 0.000 1.219 78 G CA -0.450 44.790 45.100 0.233 0.000 0.901 78 G HN 0.337 nan 8.290 nan 0.000 0.548 79 R N -0.150 120.390 120.500 0.068 0.000 2.439 79 R HA 0.294 4.632 4.340 -0.003 0.000 0.310 79 R C -0.252 175.932 176.300 -0.193 0.000 0.955 79 R CA -0.762 55.279 56.100 -0.099 0.000 0.853 79 R CB 1.531 31.761 30.300 -0.117 0.000 1.171 79 R HN 0.451 nan 8.270 nan 0.000 0.449 80 I N 3.651 124.065 120.570 -0.260 0.000 2.598 80 I HA 0.043 4.211 4.170 -0.003 0.000 0.284 80 I C -0.230 175.641 176.117 -0.409 0.000 1.140 80 I CA 0.690 61.871 61.300 -0.197 0.000 1.420 80 I CB 0.184 38.103 38.000 -0.135 0.000 1.387 80 I HN 0.273 nan 8.210 nan 0.000 0.553 81 F N 6.772 126.735 119.950 0.022 0.000 2.496 81 F HA 0.450 4.976 4.527 -0.002 0.000 0.341 81 F C -0.154 175.658 175.800 0.019 0.000 1.134 81 F CA -0.440 57.570 58.000 0.017 0.000 0.968 81 F CB 1.134 40.142 39.000 0.012 0.000 1.205 81 F HN 0.166 nan 8.300 nan 0.000 0.436 82 L N 4.197 125.525 121.223 0.176 0.000 2.375 82 L HA 0.453 4.792 4.340 -0.003 0.000 0.271 82 L C -0.142 176.797 176.870 0.115 0.000 1.107 82 L CA -0.623 54.284 54.840 0.112 0.000 0.806 82 L CB 0.816 42.915 42.059 0.066 0.000 1.146 82 L HN 0.456 nan 8.230 nan 0.000 0.447 83 Q N 0.718 120.570 119.800 0.086 0.000 2.416 83 Q HA 0.342 4.681 4.340 -0.003 0.000 0.279 83 Q C -1.272 174.764 176.000 0.060 0.000 1.101 83 Q CA -1.003 54.842 55.803 0.069 0.000 0.830 83 Q CB 1.710 30.483 28.738 0.058 0.000 1.402 83 Q HN 0.437 nan 8.270 nan 0.000 0.445 84 D N 0.939 121.372 120.400 0.054 0.000 2.478 84 D HA 0.063 4.701 4.640 -0.003 0.000 0.234 84 D C -0.016 176.333 176.300 0.081 0.000 1.154 84 D CA 0.621 54.656 54.000 0.059 0.000 0.874 84 D CB 0.490 41.326 40.800 0.060 0.000 1.198 84 D HN 0.287 nan 8.370 nan 0.000 0.455 85 I N 2.643 123.266 120.570 0.087 0.000 2.297 85 I HA 0.025 4.194 4.170 -0.003 0.000 0.291 85 I C 0.651 176.928 176.117 0.267 0.000 1.033 85 I CA -0.772 60.621 61.300 0.156 0.000 1.253 85 I CB 0.614 38.644 38.000 0.050 0.000 1.396 85 I HN -0.043 nan 8.210 nan 0.000 0.476 86 Q N 6.142 126.139 119.800 0.327 0.000 2.364 86 Q HA 0.107 4.445 4.340 -0.003 0.000 0.267 86 Q C -0.027 176.263 176.000 0.483 0.000 0.999 86 Q CA -0.167 55.829 55.803 0.322 0.000 0.886 86 Q CB 0.984 29.833 28.738 0.184 0.000 1.243 86 Q HN 0.576 nan 8.270 nan 0.000 0.415 87 K N 1.871 122.459 120.400 0.312 0.000 2.380 87 K HA 0.280 4.599 4.320 -0.003 0.000 0.267 87 K C -2.268 174.400 176.600 0.113 0.000 0.990 87 K CA -1.300 55.051 56.287 0.108 0.000 0.946 87 K CB -0.405 32.111 32.500 0.027 0.000 0.937 87 K HN 0.169 nan 8.250 nan 0.000 0.491 88 P HA 0.004 nan 4.420 nan 0.000 0.270 88 P C -0.230 177.088 177.300 0.030 0.000 1.223 88 P CA -0.269 62.848 63.100 0.028 0.000 0.785 88 P CB 0.446 32.156 31.700 0.016 0.000 0.923 89 D N -0.329 120.121 120.400 0.084 0.000 2.190 89 D HA -0.101 4.538 4.640 -0.003 0.000 0.200 89 D C 0.268 176.407 176.300 -0.268 0.000 0.992 89 D CA 1.305 55.277 54.000 -0.046 0.000 0.854 89 D CB -0.260 40.543 40.800 0.006 0.000 0.936 89 D HN 0.309 nan 8.370 nan 0.000 0.462 90 C N 0.434 119.387 119.300 -0.579 0.000 2.493 90 C HA 0.319 4.777 4.460 -0.003 0.000 0.326 90 C C 1.259 175.725 174.990 -0.873 0.000 1.200 90 C CA -0.971 57.468 59.018 -0.965 0.000 1.739 90 C CB 2.181 28.878 27.740 -1.738 0.000 2.300 90 C HN 0.207 nan 8.230 nan 0.000 0.500 91 D N -0.028 119.987 120.400 -0.641 0.000 2.394 91 D HA 0.035 4.674 4.640 -0.003 0.000 0.226 91 D C -0.009 176.019 176.300 -0.452 0.000 0.990 91 D CA 1.047 54.804 54.000 -0.405 0.000 0.902 91 D CB 0.194 40.866 40.800 -0.213 0.000 1.038 91 D HN 0.609 nan 8.370 nan 0.000 0.499 92 D N -0.704 119.349 120.400 -0.578 0.000 2.344 92 D HA 0.088 4.727 4.640 -0.003 0.000 0.239 92 D C -0.296 175.469 176.300 -0.892 0.000 1.064 92 D CA -0.589 53.109 54.000 -0.503 0.000 0.829 92 D CB 0.883 41.563 40.800 -0.199 0.000 1.129 92 D HN -0.029 nan 8.370 nan 0.000 0.506 93 W N 2.978 123.494 121.300 -1.306 0.000 3.220 93 W HA 0.190 4.849 4.660 -0.002 0.000 0.328 93 W C 1.501 177.641 176.519 -0.632 0.000 1.205 93 W CA -0.283 56.496 57.345 -0.944 0.000 1.773 93 W CB 0.503 29.417 29.460 -0.910 0.000 1.086 93 W HN 0.613 nan 8.180 nan 0.000 0.622 94 E N -1.040 118.944 120.200 -0.360 0.000 4.512 94 E HA -0.258 4.090 4.350 -0.003 0.000 0.162 94 E C 0.358 177.049 176.600 0.153 0.000 1.118 94 E CA 1.678 58.075 56.400 -0.005 0.000 2.523 94 E CB -1.481 28.216 29.700 -0.005 0.000 1.694 94 E HN 0.175 nan 8.360 nan 0.000 0.524 95 S N -2.117 113.706 115.700 0.204 0.000 2.595 95 S HA 0.521 4.989 4.470 -0.003 0.000 0.270 95 S C 0.770 175.582 174.600 0.354 0.000 1.145 95 S CA -0.252 58.095 58.200 0.246 0.000 0.825 95 S CB 1.179 64.459 63.200 0.132 0.000 1.107 95 S HN 0.379 nan 8.310 nan 0.000 0.461 96 G N 0.600 109.492 108.800 0.153 0.000 2.446 96 G HA2 -0.146 3.813 3.960 -0.003 0.000 0.217 96 G HA3 -0.146 3.813 3.960 -0.003 0.000 0.217 96 G C 1.200 176.198 174.900 0.164 0.000 1.168 96 G CA 1.225 46.182 45.100 -0.238 0.000 0.771 96 G HN 0.861 nan 8.290 nan 0.000 0.551 97 L N 1.290 122.573 121.223 0.100 0.000 2.017 97 L HA -0.027 4.312 4.340 -0.003 0.000 0.208 97 L C 2.297 179.254 176.870 0.144 0.000 1.073 97 L CA 2.563 57.458 54.840 0.093 0.000 0.745 97 L CB -0.940 41.141 42.059 0.036 0.000 0.894 97 L HN 0.301 nan 8.230 nan 0.000 0.432 98 N N -0.302 118.490 118.700 0.154 0.000 2.120 98 N HA -0.168 4.570 4.740 -0.003 0.000 0.188 98 N C 1.810 177.443 175.510 0.206 0.000 1.024 98 N CA 1.637 54.780 53.050 0.156 0.000 0.852 98 N CB -0.270 38.295 38.487 0.130 0.000 1.003 98 N HN 0.505 nan 8.380 nan 0.000 0.424 99 A N 0.428 123.413 122.820 0.275 0.000 1.902 99 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 99 A C 2.190 179.902 177.584 0.213 0.000 1.181 99 A CA 1.462 53.614 52.037 0.191 0.000 0.623 99 A CB -0.513 18.713 19.000 0.378 0.000 0.818 99 A HN 0.311 nan 8.150 nan 0.000 0.443 100 M N -0.397 119.426 119.600 0.372 0.000 2.117 100 M HA -0.139 4.339 4.480 -0.003 0.000 0.262 100 M C 1.933 178.381 176.300 0.247 0.000 1.065 100 M CA 1.515 57.044 55.300 0.381 0.000 1.114 100 M CB -1.474 31.313 32.600 0.311 0.000 1.361 100 M HN 0.544 nan 8.290 nan 0.000 0.408 101 E N -0.424 119.885 120.200 0.182 0.000 2.058 101 E HA -0.199 4.150 4.350 -0.003 0.000 0.194 101 E C 2.187 178.879 176.600 0.154 0.000 0.997 101 E CA 1.557 58.043 56.400 0.143 0.000 0.801 101 E CB -0.164 29.598 29.700 0.104 0.000 0.746 101 E HN 0.485 nan 8.360 nan 0.000 0.450 102 C N 0.684 120.071 119.300 0.145 0.000 2.429 102 C HA -0.110 4.348 4.460 -0.003 0.000 0.277 102 C C 2.930 177.976 174.990 0.094 0.000 1.262 102 C CA 0.800 59.904 59.018 0.144 0.000 1.733 102 C CB -1.004 26.834 27.740 0.164 0.000 2.010 102 C HN 0.529 nan 8.230 nan 0.000 0.483 103 A N 0.260 123.112 122.820 0.054 0.000 1.908 103 A HA -0.169 4.150 4.320 -0.003 0.000 0.218 103 A C 2.045 179.738 177.584 0.182 0.000 1.181 103 A CA 1.835 53.932 52.037 0.099 0.000 0.627 103 A CB -0.732 18.499 19.000 0.385 0.000 0.818 103 A HN 0.498 nan 8.150 nan 0.000 0.445 104 L N -0.487 120.860 121.223 0.206 0.000 2.012 104 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 104 L C 2.393 179.368 176.870 0.174 0.000 1.073 104 L CA 2.805 57.753 54.840 0.181 0.000 0.748 104 L CB -0.952 41.205 42.059 0.163 0.000 0.891 104 L HN 0.650 nan 8.230 nan 0.000 0.431 105 H N -1.051 118.071 119.070 0.085 0.000 2.319 105 H HA -0.208 4.347 4.556 -0.003 0.000 0.299 105 H C 2.235 177.610 175.328 0.077 0.000 1.092 105 H CA 2.181 58.274 56.048 0.076 0.000 1.302 105 H CB 0.029 29.836 29.762 0.075 0.000 1.373 105 H HN 0.390 nan 8.280 nan 0.000 0.497 106 L N 1.613 122.863 121.223 0.046 0.000 1.990 106 L HA -0.193 4.146 4.340 -0.003 0.000 0.213 106 L C 2.289 179.169 176.870 0.016 0.000 1.072 106 L CA 1.902 56.738 54.840 -0.007 0.000 0.755 106 L CB -0.633 41.391 42.059 -0.058 0.000 0.889 106 L HN 0.229 nan 8.230 nan 0.000 0.432 107 E N -0.043 120.202 120.200 0.076 0.000 2.106 107 E HA -0.198 4.151 4.350 -0.003 0.000 0.192 107 E C 2.191 178.831 176.600 0.068 0.000 0.984 107 E CA 1.136 57.603 56.400 0.112 0.000 0.806 107 E CB -0.170 29.626 29.700 0.161 0.000 0.750 107 E HN 0.603 nan 8.360 nan 0.000 0.458 108 K N 0.683 121.104 120.400 0.034 0.000 2.057 108 K HA -0.078 4.240 4.320 -0.003 0.000 0.206 108 K C 1.880 178.466 176.600 -0.024 0.000 1.050 108 K CA 0.939 57.233 56.287 0.012 0.000 0.935 108 K CB -0.051 32.461 32.500 0.020 0.000 0.715 108 K HN 0.006 nan 8.250 nan 0.000 0.439 109 N N 0.794 119.440 118.700 -0.090 0.000 2.120 109 N HA -0.136 4.602 4.740 -0.003 0.000 0.188 109 N C 1.893 177.402 175.510 -0.000 0.000 1.024 109 N CA 1.053 54.057 53.050 -0.077 0.000 0.852 109 N CB -0.526 37.878 38.487 -0.138 0.000 1.003 109 N HN -0.054 nan 8.380 nan 0.000 0.424 110 V N 1.685 121.622 119.914 0.040 0.000 2.332 110 V HA -0.215 3.904 4.120 -0.003 0.000 0.248 110 V C 2.192 178.331 176.094 0.074 0.000 1.055 110 V CA 1.586 63.936 62.300 0.083 0.000 1.038 110 V CB -0.702 31.204 31.823 0.140 0.000 0.651 110 V HN 0.313 nan 8.190 nan 0.000 0.450 111 N N 0.163 118.901 118.700 0.064 0.000 2.084 111 N HA -0.222 4.517 4.740 -0.003 0.000 0.190 111 N C 1.875 177.409 175.510 0.040 0.000 1.030 111 N CA 1.830 54.913 53.050 0.055 0.000 0.849 111 N CB -0.283 38.232 38.487 0.047 0.000 1.012 111 N HN 0.487 nan 8.380 nan 0.000 0.423 112 Q N 0.178 119.993 119.800 0.027 0.000 2.061 112 Q HA -0.086 4.253 4.340 -0.003 0.000 0.204 112 Q C 2.125 178.141 176.000 0.026 0.000 0.984 112 Q CA 1.991 57.806 55.803 0.021 0.000 0.846 112 Q CB -1.004 27.739 28.738 0.008 0.000 0.902 112 Q HN 0.338 nan 8.270 nan 0.000 0.421 113 S N -0.951 114.765 115.700 0.026 0.000 2.359 113 S HA -0.134 4.334 4.470 -0.003 0.000 0.224 113 S C 1.816 176.437 174.600 0.035 0.000 1.035 113 S CA 1.441 59.657 58.200 0.028 0.000 1.018 113 S CB -0.360 62.858 63.200 0.030 0.000 0.876 113 S HN 0.489 nan 8.310 nan 0.000 0.448 114 L N 0.879 122.127 121.223 0.042 0.000 2.083 114 L HA -0.073 4.265 4.340 -0.003 0.000 0.209 114 L C 2.408 179.323 176.870 0.075 0.000 1.083 114 L CA 1.020 55.889 54.840 0.047 0.000 0.752 114 L CB -0.496 41.597 42.059 0.057 0.000 0.899 114 L HN 0.346 nan 8.230 nan 0.000 0.433 115 L N -0.607 120.654 121.223 0.064 0.000 2.083 115 L HA -0.205 4.133 4.340 -0.003 0.000 0.209 115 L C 2.454 179.383 176.870 0.099 0.000 1.083 115 L CA 1.272 56.158 54.840 0.076 0.000 0.752 115 L CB -0.505 41.578 42.059 0.040 0.000 0.899 115 L HN 0.294 nan 8.230 nan 0.000 0.433 116 E N 0.110 120.347 120.200 0.062 0.000 2.106 116 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 116 E C 2.327 178.952 176.600 0.042 0.000 0.984 116 E CA 0.806 57.233 56.400 0.045 0.000 0.806 116 E CB -0.060 29.655 29.700 0.024 0.000 0.750 116 E HN 0.418 nan 8.360 nan 0.000 0.458 117 L N 0.886 122.139 121.223 0.051 0.000 2.056 117 L HA -0.200 4.138 4.340 -0.003 0.000 0.207 117 L C 2.772 179.675 176.870 0.055 0.000 1.078 117 L CA 1.225 56.090 54.840 0.043 0.000 0.749 117 L CB -0.280 41.806 42.059 0.045 0.000 0.901 117 L HN 0.345 nan 8.230 nan 0.000 0.433 118 H N 0.463 119.549 119.070 0.026 0.000 2.357 118 H HA -0.234 4.321 4.556 -0.003 0.000 0.301 118 H C 2.167 177.508 175.328 0.022 0.000 1.082 118 H CA 1.936 58.004 56.048 0.034 0.000 1.342 118 H CB 0.161 29.941 29.762 0.031 0.000 1.389 118 H HN 0.277 nan 8.280 nan 0.000 0.511 119 K N 0.265 120.694 120.400 0.047 0.000 2.063 119 K HA -0.152 4.166 4.320 -0.003 0.000 0.208 119 K C 2.404 178.948 176.600 -0.092 0.000 1.048 119 K CA 1.320 57.603 56.287 -0.006 0.000 0.928 119 K CB -0.174 32.356 32.500 0.050 0.000 0.713 119 K HN 0.207 nan 8.250 nan 0.000 0.442 120 L N 1.204 122.382 121.223 -0.075 0.000 2.042 120 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 120 L C 2.267 179.067 176.870 -0.118 0.000 1.076 120 L CA 2.138 56.923 54.840 -0.093 0.000 0.749 120 L CB -0.857 41.159 42.059 -0.072 0.000 0.893 120 L HN 0.257 nan 8.230 nan 0.000 0.432 121 A N -1.733 121.006 122.820 -0.134 0.000 1.908 121 A HA -0.238 4.080 4.320 -0.003 0.000 0.218 121 A C 2.269 179.762 177.584 -0.152 0.000 1.181 121 A CA 2.447 54.409 52.037 -0.125 0.000 0.627 121 A CB -1.247 17.677 19.000 -0.128 0.000 0.818 121 A HN 0.517 nan 8.150 nan 0.000 0.445 122 T N 0.293 114.695 114.554 -0.253 0.000 2.652 122 T HA -0.142 4.206 4.350 -0.003 0.000 0.267 122 T C 1.536 176.181 174.700 -0.091 0.000 1.039 122 T CA 1.614 63.613 62.100 -0.168 0.000 1.153 122 T CB -0.493 68.276 68.868 -0.165 0.000 0.863 122 T HN 0.479 nan 8.240 nan 0.000 0.428 123 D N 0.887 121.229 120.400 -0.096 0.000 2.178 123 D HA -0.053 4.585 4.640 -0.003 0.000 0.201 123 D C 1.814 178.062 176.300 -0.087 0.000 0.980 123 D CA 0.932 54.884 54.000 -0.081 0.000 0.842 123 D CB -0.082 40.664 40.800 -0.090 0.000 0.948 123 D HN 0.199 nan 8.370 nan 0.000 0.472 124 K N 0.823 121.165 120.400 -0.098 0.000 2.417 124 K HA 0.077 4.395 4.320 -0.003 0.000 0.196 124 K C -0.127 176.467 176.600 -0.010 0.000 1.023 124 K CA -0.286 55.956 56.287 -0.076 0.000 1.122 124 K CB -0.283 32.153 32.500 -0.106 0.000 0.850 124 K HN 0.033 nan 8.250 nan 0.000 0.521 125 N N 2.528 121.219 118.700 -0.015 0.000 2.696 125 N HA -0.206 4.533 4.740 -0.003 0.000 0.256 125 N C -0.797 174.736 175.510 0.038 0.000 1.031 125 N CA 0.796 53.852 53.050 0.010 0.000 0.730 125 N CB -0.934 37.564 38.487 0.019 0.000 0.894 125 N HN 0.266 nan 8.380 nan 0.000 0.544 126 D N 0.207 120.630 120.400 0.039 0.000 2.460 126 D HA 0.240 4.878 4.640 -0.003 0.000 0.268 126 D C -1.421 174.934 176.300 0.091 0.000 1.153 126 D CA -1.874 52.180 54.000 0.090 0.000 0.929 126 D CB 1.016 41.889 40.800 0.123 0.000 1.015 126 D HN 0.106 nan 8.370 nan 0.000 0.502 127 P HA -0.127 nan 4.420 nan 0.000 0.225 127 P C 1.367 178.742 177.300 0.125 0.000 1.156 127 P CA 0.618 63.773 63.100 0.092 0.000 0.787 127 P CB 0.227 31.977 31.700 0.083 0.000 0.802 128 H N 0.476 119.595 119.070 0.082 0.000 2.353 128 H HA -0.091 4.464 4.556 -0.003 0.000 0.300 128 H C 1.775 177.193 175.328 0.150 0.000 1.090 128 H CA 1.128 57.234 56.048 0.097 0.000 1.327 128 H CB -0.405 29.389 29.762 0.053 0.000 1.383 128 H HN -0.036 nan 8.280 nan 0.000 0.508 129 L N 0.964 122.286 121.223 0.165 0.000 2.056 129 L HA -0.111 4.227 4.340 -0.003 0.000 0.207 129 L C 3.151 180.121 176.870 0.167 0.000 1.078 129 L CA 1.765 56.706 54.840 0.168 0.000 0.749 129 L CB -1.392 40.790 42.059 0.204 0.000 0.901 129 L HN 0.455 nan 8.230 nan 0.000 0.433 130 C N -0.031 119.335 119.300 0.111 0.000 2.393 130 C HA -0.246 4.212 4.460 -0.003 0.000 0.276 130 C C 2.656 177.750 174.990 0.173 0.000 1.215 130 C CA 1.634 60.739 59.018 0.146 0.000 1.743 130 C CB -1.164 26.637 27.740 0.102 0.000 2.044 130 C HN 0.789 nan 8.230 nan 0.000 0.464 131 D N -1.273 119.186 120.400 0.097 0.000 2.117 131 D HA -0.200 4.438 4.640 -0.003 0.000 0.197 131 D C 2.001 178.345 176.300 0.074 0.000 0.987 131 D CA 1.651 55.682 54.000 0.052 0.000 0.829 131 D CB -0.485 40.321 40.800 0.011 0.000 0.961 131 D HN 0.593 nan 8.370 nan 0.000 0.460 132 F N 0.862 120.784 119.950 -0.048 0.000 2.095 132 F HA -0.157 4.369 4.527 -0.003 0.000 0.298 132 F C 1.946 177.895 175.800 0.249 0.000 1.104 132 F CA 1.366 59.433 58.000 0.113 0.000 1.232 132 F CB -0.182 38.813 39.000 -0.009 0.000 0.987 132 F HN 0.017 nan 8.300 nan 0.000 0.475 133 I N 0.431 121.128 120.570 0.212 0.000 2.202 133 I HA -0.222 3.946 4.170 -0.003 0.000 0.242 133 I C 2.309 178.475 176.117 0.082 0.000 1.091 133 I CA 1.451 62.837 61.300 0.144 0.000 1.368 133 I CB -1.432 36.692 38.000 0.207 0.000 1.058 133 I HN 0.291 nan 8.210 nan 0.000 0.410 134 E N 0.490 120.725 120.200 0.058 0.000 2.058 134 E HA -0.186 4.163 4.350 -0.003 0.000 0.194 134 E C 2.135 178.670 176.600 -0.108 0.000 0.997 134 E CA 2.044 58.430 56.400 -0.023 0.000 0.801 134 E CB -0.055 29.638 29.700 -0.012 0.000 0.746 134 E HN 0.438 nan 8.360 nan 0.000 0.450 135 T N -0.114 114.330 114.554 -0.184 0.000 2.770 135 T HA -0.082 4.267 4.350 -0.003 0.000 0.263 135 T C 1.444 175.815 174.700 -0.548 0.000 1.039 135 T CA 0.972 62.837 62.100 -0.392 0.000 1.142 135 T CB -0.103 68.439 68.868 -0.542 0.000 0.868 135 T HN 0.260 nan 8.240 nan 0.000 0.435 136 H N -1.499 117.396 119.070 -0.292 0.000 2.648 136 H HA 0.239 4.793 4.556 -0.003 0.000 0.265 136 H C 0.859 175.723 175.328 -0.774 0.000 0.961 136 H CA 0.529 56.259 56.048 -0.530 0.000 1.185 136 H CB 0.559 29.892 29.762 -0.715 0.000 1.449 136 H HN 0.414 nan 8.280 nan 0.000 0.523 137 Y N -0.582 119.578 120.300 -0.234 0.000 2.723 137 Y HA 0.130 4.679 4.550 -0.002 0.000 0.272 137 Y C 2.349 178.169 175.900 -0.133 0.000 1.142 137 Y CA -0.120 57.857 58.100 -0.204 0.000 1.217 137 Y CB 0.220 38.575 38.460 -0.175 0.000 1.391 137 Y HN -0.108 nan 8.280 nan 0.000 0.479 138 L N 0.182 121.420 121.223 0.025 0.000 2.056 138 L HA -0.199 4.139 4.340 -0.003 0.000 0.207 138 L C 1.871 178.722 176.870 -0.033 0.000 1.078 138 L CA 1.925 56.764 54.840 -0.002 0.000 0.749 138 L CB -0.427 41.612 42.059 -0.032 0.000 0.901 138 L HN 0.260 nan 8.230 nan 0.000 0.433 139 N N -0.097 118.563 118.700 -0.066 0.000 2.300 139 N HA -0.176 4.562 4.740 -0.003 0.000 0.179 139 N C 1.730 177.207 175.510 -0.056 0.000 1.016 139 N CA 0.722 53.735 53.050 -0.062 0.000 0.876 139 N CB 0.152 38.594 38.487 -0.075 0.000 0.979 139 N HN 0.069 nan 8.380 nan 0.000 0.432 140 E N 0.245 120.394 120.200 -0.086 0.000 2.085 140 E HA -0.138 4.210 4.350 -0.003 0.000 0.194 140 E C 1.701 178.297 176.600 -0.007 0.000 0.994 140 E CA 1.037 57.395 56.400 -0.070 0.000 0.801 140 E CB -0.166 29.433 29.700 -0.170 0.000 0.743 140 E HN 0.310 nan 8.360 nan 0.000 0.453 141 Q N -0.268 119.535 119.800 0.005 0.000 2.050 141 Q HA -0.071 4.267 4.340 -0.003 0.000 0.202 141 Q C 2.363 178.386 176.000 0.037 0.000 0.980 141 Q CA 1.041 56.874 55.803 0.049 0.000 0.840 141 Q CB -0.650 28.124 28.738 0.060 0.000 0.898 141 Q HN 0.231 nan 8.270 nan 0.000 0.424 142 V N 1.308 121.230 119.914 0.013 0.000 2.343 142 V HA -0.264 3.854 4.120 -0.003 0.000 0.247 142 V C 2.276 178.374 176.094 0.007 0.000 1.051 142 V CA 1.786 64.090 62.300 0.007 0.000 1.036 142 V CB -0.380 31.439 31.823 -0.008 0.000 0.654 142 V HN 0.354 nan 8.190 nan 0.000 0.451 143 K N 0.016 120.417 120.400 0.001 0.000 2.026 143 K HA -0.139 4.179 4.320 -0.003 0.000 0.208 143 K C 2.321 178.929 176.600 0.013 0.000 1.048 143 K CA 1.482 57.769 56.287 -0.001 0.000 0.929 143 K CB -0.435 32.060 32.500 -0.007 0.000 0.713 143 K HN 0.474 nan 8.250 nan 0.000 0.439 144 A N 1.486 124.328 122.820 0.038 0.000 1.877 144 A HA -0.168 4.150 4.320 -0.003 0.000 0.216 144 A C 2.134 179.759 177.584 0.069 0.000 1.186 144 A CA 1.412 53.489 52.037 0.067 0.000 0.620 144 A CB -0.622 18.443 19.000 0.108 0.000 0.822 144 A HN 0.187 nan 8.150 nan 0.000 0.443 145 I N -0.734 119.874 120.570 0.063 0.000 2.226 145 I HA -0.236 3.932 4.170 -0.003 0.000 0.245 145 I C 2.508 178.643 176.117 0.030 0.000 1.100 145 I CA 1.789 63.125 61.300 0.061 0.000 1.374 145 I CB -0.154 37.879 38.000 0.055 0.000 1.057 145 I HN 0.262 nan 8.210 nan 0.000 0.413 146 K N 1.427 121.832 120.400 0.008 0.000 2.026 146 K HA -0.236 4.082 4.320 -0.003 0.000 0.208 146 K C 1.975 178.540 176.600 -0.057 0.000 1.048 146 K CA 1.748 58.027 56.287 -0.014 0.000 0.929 146 K CB -0.276 32.215 32.500 -0.016 0.000 0.713 146 K HN 0.330 nan 8.250 nan 0.000 0.439 147 E N -0.013 120.136 120.200 -0.084 0.000 2.051 147 E HA -0.182 4.166 4.350 -0.003 0.000 0.192 147 E C 1.976 178.344 176.600 -0.386 0.000 0.991 147 E CA 1.438 57.699 56.400 -0.232 0.000 0.799 147 E CB -0.157 29.447 29.700 -0.161 0.000 0.748 147 E HN 0.333 nan 8.360 nan 0.000 0.449 148 L N 0.095 121.241 121.223 -0.129 0.000 2.046 148 L HA -0.096 4.243 4.340 -0.003 0.000 0.208 148 L C 2.623 179.509 176.870 0.027 0.000 1.077 148 L CA 1.162 56.007 54.840 0.007 0.000 0.747 148 L CB -0.609 41.548 42.059 0.163 0.000 0.896 148 L HN 0.329 nan 8.230 nan 0.000 0.432 149 G N -0.424 108.383 108.800 0.012 0.000 2.418 149 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.217 149 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.217 149 G C 1.130 176.042 174.900 0.019 0.000 1.158 149 G CA 0.884 46.001 45.100 0.028 0.000 0.771 149 G HN 0.290 nan 8.290 nan 0.000 0.545 150 D N 0.140 120.526 120.400 -0.023 0.000 2.117 150 D HA -0.083 4.555 4.640 -0.003 0.000 0.197 150 D C 2.243 178.619 176.300 0.126 0.000 0.987 150 D CA 0.917 54.928 54.000 0.017 0.000 0.829 150 D CB -0.362 40.421 40.800 -0.028 0.000 0.961 150 D HN 0.279 nan 8.370 nan 0.000 0.460 151 H N 0.078 119.182 119.070 0.057 0.000 2.353 151 H HA -0.019 4.535 4.556 -0.003 0.000 0.300 151 H C 2.427 177.664 175.328 -0.152 0.000 1.090 151 H CA 0.451 56.516 56.048 0.028 0.000 1.327 151 H CB -0.672 29.109 29.762 0.032 0.000 1.383 151 H HN 0.004 nan 8.280 nan 0.000 0.508 152 V N 0.471 120.429 119.914 0.073 0.000 2.287 152 V HA -0.269 3.850 4.120 -0.003 0.000 0.248 152 V C 2.430 178.517 176.094 -0.011 0.000 1.053 152 V CA 2.329 64.639 62.300 0.016 0.000 1.027 152 V CB -0.813 31.045 31.823 0.059 0.000 0.646 152 V HN 0.470 nan 8.190 nan 0.000 0.447 153 T N 0.091 114.657 114.554 0.019 0.000 2.684 153 T HA -0.190 4.158 4.350 -0.003 0.000 0.267 153 T C 1.872 176.578 174.700 0.010 0.000 1.036 153 T CA 1.678 63.789 62.100 0.019 0.000 1.148 153 T CB -0.413 68.475 68.868 0.033 0.000 0.863 153 T HN 0.445 nan 8.240 nan 0.000 0.436 154 N N 1.066 119.782 118.700 0.028 0.000 2.069 154 N HA -0.029 4.710 4.740 -0.003 0.000 0.191 154 N C 1.971 177.449 175.510 -0.052 0.000 1.031 154 N CA 1.053 54.131 53.050 0.047 0.000 0.852 154 N CB -0.419 38.199 38.487 0.218 0.000 1.018 154 N HN 0.328 nan 8.380 nan 0.000 0.423 155 L N 1.113 122.195 121.223 -0.234 0.000 2.017 155 L HA -0.140 4.199 4.340 -0.003 0.000 0.208 155 L C 2.630 179.450 176.870 -0.084 0.000 1.073 155 L CA 1.147 55.832 54.840 -0.258 0.000 0.745 155 L CB -0.254 41.571 42.059 -0.391 0.000 0.894 155 L HN 0.121 nan 8.230 nan 0.000 0.432 156 R N 0.054 120.523 120.500 -0.053 0.000 2.080 156 R HA -0.183 4.155 4.340 -0.003 0.000 0.236 156 R C 2.300 178.601 176.300 0.000 0.000 1.137 156 R CA 1.494 57.586 56.100 -0.013 0.000 0.943 156 R CB -0.298 30.000 30.300 -0.002 0.000 0.846 156 R HN 0.312 nan 8.270 nan 0.000 0.431 157 K N 0.167 120.570 120.400 0.005 0.000 2.152 157 K HA -0.113 4.205 4.320 -0.003 0.000 0.206 157 K C 1.963 178.577 176.600 0.024 0.000 1.048 157 K CA 1.356 57.653 56.287 0.017 0.000 0.933 157 K CB -0.068 32.446 32.500 0.023 0.000 0.721 157 K HN 0.223 nan 8.250 nan 0.000 0.447 158 M N -0.828 118.788 119.600 0.027 0.000 2.562 158 M HA 0.012 4.490 4.480 -0.003 0.000 0.257 158 M C 0.924 177.248 176.300 0.041 0.000 1.099 158 M CA 0.924 56.252 55.300 0.045 0.000 1.099 158 M CB 0.588 33.232 32.600 0.073 0.000 1.427 158 M HN 0.443 nan 8.290 nan 0.000 0.489 159 G N 0.246 109.063 108.800 0.028 0.000 2.154 159 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.186 159 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.186 159 G C 0.107 175.023 174.900 0.028 0.000 1.000 159 G CA -0.174 44.943 45.100 0.027 0.000 0.664 159 G HN 0.654 nan 8.290 nan 0.000 0.513 160 A N 0.629 123.461 122.820 0.020 0.000 2.386 160 A HA 0.726 5.044 4.320 -0.003 0.000 0.248 160 A C -0.150 177.445 177.584 0.018 0.000 1.082 160 A CA -0.312 51.738 52.037 0.020 0.000 0.789 160 A CB 0.676 19.677 19.000 0.001 0.000 1.025 160 A HN 0.159 nan 8.150 nan 0.000 0.490 161 P HA 0.054 nan 4.420 nan 0.000 0.252 161 P C 0.600 177.924 177.300 0.040 0.000 1.218 161 P CA 0.339 63.461 63.100 0.038 0.000 0.807 161 P CB 0.471 32.198 31.700 0.045 0.000 1.072 162 E N 0.668 120.888 120.200 0.033 0.000 2.153 162 E HA -0.065 4.283 4.350 -0.003 0.000 0.194 162 E C 0.877 177.498 176.600 0.035 0.000 0.988 162 E CA 0.792 57.211 56.400 0.031 0.000 0.811 162 E CB -0.553 29.161 29.700 0.024 0.000 0.746 162 E HN 0.143 nan 8.360 nan 0.000 0.466 163 S N 0.370 116.094 115.700 0.040 0.000 2.411 163 S HA 0.289 4.758 4.470 -0.003 0.000 0.304 163 S C 1.180 175.820 174.600 0.067 0.000 1.098 163 S CA -0.005 58.225 58.200 0.049 0.000 1.068 163 S CB 0.737 63.967 63.200 0.051 0.000 1.032 163 S HN 0.193 nan 8.310 nan 0.000 0.511 164 G N 4.640 113.478 108.800 0.064 0.000 2.432 164 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.219 164 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.219 164 G C 1.211 176.186 174.900 0.125 0.000 1.135 164 G CA 0.678 45.829 45.100 0.086 0.000 0.767 164 G HN 0.667 nan 8.290 nan 0.000 0.550 165 L N 1.479 122.759 121.223 0.094 0.000 2.042 165 L HA 0.022 4.361 4.340 -0.003 0.000 0.210 165 L C 3.060 180.048 176.870 0.197 0.000 1.076 165 L CA 2.170 57.083 54.840 0.121 0.000 0.749 165 L CB -0.800 41.300 42.059 0.070 0.000 0.893 165 L HN 0.242 nan 8.230 nan 0.000 0.432 166 A N -0.897 122.015 122.820 0.152 0.000 1.883 166 A HA -0.227 4.091 4.320 -0.003 0.000 0.217 166 A C 2.169 179.890 177.584 0.227 0.000 1.186 166 A CA 1.884 54.019 52.037 0.164 0.000 0.624 166 A CB -0.652 18.411 19.000 0.104 0.000 0.822 166 A HN 0.609 nan 8.150 nan 0.000 0.444 167 E N -1.672 118.652 120.200 0.207 0.000 2.072 167 E HA -0.207 4.141 4.350 -0.003 0.000 0.191 167 E C 1.904 178.713 176.600 0.349 0.000 0.985 167 E CA 1.401 57.955 56.400 0.257 0.000 0.801 167 E CB -0.364 29.406 29.700 0.117 0.000 0.750 167 E HN 0.790 nan 8.360 nan 0.000 0.452 168 Y N 1.792 122.195 120.300 0.171 0.000 2.081 168 Y HA -0.255 4.293 4.550 -0.002 0.000 0.280 168 Y C 2.096 178.084 175.900 0.148 0.000 1.163 168 Y CA 1.632 59.819 58.100 0.145 0.000 1.135 168 Y CB -0.281 38.234 38.460 0.091 0.000 0.970 168 Y HN -0.069 nan 8.280 nan 0.000 0.498 169 L N -1.304 120.098 121.223 0.298 0.000 2.093 169 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 169 L C 2.314 179.265 176.870 0.135 0.000 1.085 169 L CA 1.346 56.314 54.840 0.213 0.000 0.755 169 L CB -0.693 41.546 42.059 0.299 0.000 0.904 169 L HN 0.295 nan 8.230 nan 0.000 0.435 170 F N 1.086 121.060 119.950 0.039 0.000 2.146 170 F HA -0.264 4.262 4.527 -0.002 0.000 0.298 170 F C 2.416 178.099 175.800 -0.196 0.000 1.096 170 F CA 1.842 59.812 58.000 -0.050 0.000 1.275 170 F CB -0.280 38.717 39.000 -0.005 0.000 1.008 170 F HN 0.176 nan 8.300 nan 0.000 0.480 171 D N 0.260 120.661 120.400 0.000 0.000 2.133 171 D HA -0.210 4.429 4.640 -0.003 0.000 0.195 171 D C 1.803 177.873 176.300 -0.383 0.000 0.997 171 D CA 1.341 55.220 54.000 -0.202 0.000 0.840 171 D CB 0.085 40.931 40.800 0.077 0.000 0.947 171 D HN 0.253 nan 8.370 nan 0.000 0.452 172 K N -0.194 119.969 120.400 -0.394 0.000 2.044 172 K HA -0.061 4.258 4.320 -0.003 0.000 0.204 172 K C 2.202 178.529 176.600 -0.454 0.000 1.049 172 K CA 0.853 56.869 56.287 -0.452 0.000 0.945 172 K CB -0.642 31.532 32.500 -0.544 0.000 0.724 172 K HN 0.423 nan 8.250 nan 0.000 0.440 173 H N -0.045 118.833 119.070 -0.319 0.000 2.547 173 H HA 0.130 4.684 4.556 -0.003 0.000 0.272 173 H C 1.270 176.356 175.328 -0.402 0.000 0.971 173 H CA 1.014 56.891 56.048 -0.285 0.000 1.245 173 H CB 0.739 30.389 29.762 -0.186 0.000 1.440 173 H HN 0.127 nan 8.280 nan 0.000 0.540 174 T N 0.095 114.302 114.554 -0.579 0.000 3.071 174 T HA 0.156 4.504 4.350 -0.003 0.000 0.239 174 T C 1.993 176.240 174.700 -0.755 0.000 0.997 174 T CA 0.009 61.640 62.100 -0.782 0.000 1.134 174 T CB 0.303 68.318 68.868 -1.422 0.000 0.928 174 T HN 0.096 nan 8.240 nan 0.000 0.453 175 L N 1.112 121.808 121.223 -0.879 0.000 2.592 175 L HA 0.353 4.691 4.340 -0.003 0.000 0.227 175 L C 1.428 178.033 176.870 -0.442 0.000 1.127 175 L CA -0.412 53.997 54.840 -0.719 0.000 0.884 175 L CB -0.268 41.244 42.059 -0.911 0.000 1.065 175 L HN 0.187 nan 8.230 nan 0.000 0.457 176 G N 0.000 108.566 108.800 -0.390 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 44.928 45.100 -0.286 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925