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 1r15_1_B DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYEL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.133 176.117 0.027 0.000 1.063 1 I CA 0.000 61.313 61.300 0.021 0.000 1.566 1 I CB 0.000 38.013 38.000 0.021 0.000 1.214 2 V N 9.527 129.459 119.914 0.030 0.000 2.432 2 V HA 0.637 4.804 4.120 0.078 0.000 0.275 2 V C -1.976 174.157 176.094 0.066 0.000 1.043 2 V CA -1.460 60.866 62.300 0.044 0.000 0.925 2 V CB 1.461 33.307 31.823 0.039 0.000 0.985 2 V HN 0.606 nan 8.190 nan 0.000 0.466 3 P HA 0.131 nan 4.420 nan 0.000 0.272 3 P C -0.140 177.255 177.300 0.158 0.000 1.223 3 P CA -0.004 63.183 63.100 0.145 0.000 0.784 3 P CB 0.375 32.186 31.700 0.185 0.000 0.923 4 T N 3.328 118.003 114.554 0.201 0.000 2.916 4 T HA 0.103 4.499 4.350 0.078 0.000 0.303 4 T C 0.858 175.669 174.700 0.184 0.000 1.025 4 T CA -0.111 62.097 62.100 0.180 0.000 1.142 4 T CB 0.034 69.029 68.868 0.212 0.000 0.947 4 T HN 0.283 nan 8.240 nan 0.000 0.544 5 R N 2.173 122.753 120.500 0.133 0.000 2.582 5 R HA 0.160 4.547 4.340 0.078 0.000 0.271 5 R C 0.503 176.875 176.300 0.121 0.000 1.078 5 R CA -0.496 55.679 56.100 0.125 0.000 1.127 5 R CB 0.226 30.575 30.300 0.082 0.000 1.038 5 R HN 0.725 nan 8.270 nan 0.000 0.500 6 E N 0.980 121.255 120.200 0.125 0.000 2.238 6 E HA -0.258 4.139 4.350 0.078 0.000 0.219 6 E C 0.759 177.387 176.600 0.047 0.000 1.275 6 E CA 0.087 56.535 56.400 0.078 0.000 0.714 6 E CB -0.825 28.892 29.700 0.030 0.000 1.154 6 E HN 0.455 nan 8.360 nan 0.000 0.363 7 L N 0.902 122.201 121.223 0.125 0.000 1.991 7 L HA -0.307 4.079 4.340 0.078 0.000 0.221 7 L C 2.266 179.069 176.870 -0.111 0.000 1.079 7 L CA 2.493 57.402 54.840 0.114 0.000 0.778 7 L CB -0.320 41.895 42.059 0.261 0.000 0.893 7 L HN 0.293 nan 8.230 nan 0.000 0.437 8 E N -0.281 119.674 120.200 -0.408 0.000 2.055 8 E HA -0.284 4.113 4.350 0.078 0.000 0.209 8 E C 1.993 178.243 176.600 -0.584 0.000 1.036 8 E CA 1.913 57.680 56.400 -1.055 0.000 0.849 8 E CB -0.390 28.787 29.700 -0.870 0.000 0.767 8 E HN 0.641 nan 8.360 nan 0.000 0.461 9 N N 0.296 118.813 118.700 -0.306 0.000 2.069 9 N HA -0.141 4.646 4.740 0.078 0.000 0.191 9 N C 2.122 177.580 175.510 -0.086 0.000 1.031 9 N CA 1.037 53.985 53.050 -0.171 0.000 0.852 9 N CB -0.670 37.757 38.487 -0.101 0.000 1.018 9 N HN 0.013 nan 8.380 nan 0.000 0.423 10 V N 1.530 121.417 119.914 -0.046 0.000 2.255 10 V HA -0.245 3.921 4.120 0.078 0.000 0.247 10 V C 2.097 178.200 176.094 0.016 0.000 1.051 10 V CA 1.594 63.894 62.300 -0.000 0.000 1.018 10 V CB -0.732 31.107 31.823 0.026 0.000 0.641 10 V HN 0.152 nan 8.190 nan 0.000 0.445 11 F N 0.435 120.285 119.950 -0.168 0.000 2.046 11 F HA -0.212 4.367 4.527 0.088 0.000 0.297 11 F C 2.098 177.830 175.800 -0.114 0.000 1.123 11 F CA 1.868 59.770 58.000 -0.164 0.000 1.199 11 F CB -0.449 38.441 39.000 -0.183 0.000 0.972 11 F HN 0.018 nan 8.300 nan 0.000 0.474 12 L N -0.206 121.152 121.223 0.225 0.000 2.083 12 L HA -0.132 4.254 4.340 0.078 0.000 0.209 12 L C 2.770 179.667 176.870 0.045 0.000 1.083 12 L CA 1.245 56.168 54.840 0.138 0.000 0.752 12 L CB -1.552 40.493 42.059 -0.025 0.000 0.899 12 L HN 0.379 nan 8.230 nan 0.000 0.433 13 G N -0.361 108.448 108.800 0.016 0.000 2.404 13 G HA2 -0.249 3.758 3.960 0.078 0.000 0.215 13 G HA3 -0.249 3.758 3.960 0.078 0.000 0.215 13 G C 1.736 176.672 174.900 0.060 0.000 1.174 13 G CA 0.453 45.569 45.100 0.026 0.000 0.780 13 G HN 0.203 nan 8.290 nan 0.000 0.537 14 R N -0.747 119.786 120.500 0.056 0.000 2.096 14 R HA -0.063 4.323 4.340 0.078 0.000 0.235 14 R C 2.633 179.028 176.300 0.159 0.000 1.127 14 R CA 1.326 57.523 56.100 0.160 0.000 0.968 14 R CB -0.830 29.521 30.300 0.084 0.000 0.861 14 R HN 0.443 nan 8.270 nan 0.000 0.440 15 c N 0.553 119.146 118.600 -0.012 0.000 2.436 15 c HA -0.113 4.504 4.570 0.078 0.000 0.277 15 c C 2.509 176.641 174.090 0.070 0.000 1.241 15 c CA 1.117 57.425 56.329 -0.034 0.000 1.721 15 c CB -0.622 41.837 42.510 -0.085 0.000 2.043 15 c HN 0.405 nan 8.230 nan 0.000 0.472 16 K N 0.835 121.276 120.400 0.069 0.000 2.032 16 K HA -0.189 4.177 4.320 0.078 0.000 0.209 16 K C 1.792 178.436 176.600 0.072 0.000 1.048 16 K CA 2.410 58.737 56.287 0.068 0.000 0.927 16 K CB -0.626 31.903 32.500 0.049 0.000 0.712 16 K HN 0.624 nan 8.250 nan 0.000 0.441 17 D N -0.879 119.572 120.400 0.085 0.000 2.133 17 D HA -0.233 4.453 4.640 0.078 0.000 0.195 17 D C 1.793 178.106 176.300 0.023 0.000 0.997 17 D CA 1.287 55.328 54.000 0.067 0.000 0.840 17 D CB -0.257 40.617 40.800 0.124 0.000 0.947 17 D HN 0.358 nan 8.370 nan 0.000 0.452 18 Y N 1.312 121.551 120.300 -0.102 0.000 2.089 18 Y HA -0.128 4.467 4.550 0.074 0.000 0.282 18 Y C 2.388 178.232 175.900 -0.093 0.000 1.139 18 Y CA 2.398 60.376 58.100 -0.203 0.000 1.123 18 Y CB -0.642 37.667 38.460 -0.252 0.000 0.980 18 Y HN 0.049 nan 8.280 nan 0.000 0.493 19 E N -0.082 120.265 120.200 0.245 0.000 2.055 19 E HA -0.279 4.118 4.350 0.078 0.000 0.209 19 E C 1.926 178.560 176.600 0.056 0.000 1.036 19 E CA 2.442 58.937 56.400 0.157 0.000 0.849 19 E CB -0.342 29.420 29.700 0.104 0.000 0.767 19 E HN 0.465 nan 8.360 nan 0.000 0.461 20 I N 0.211 120.795 120.570 0.023 0.000 2.617 20 I HA -0.104 4.113 4.170 0.078 0.000 0.256 20 I C 2.374 178.461 176.117 -0.050 0.000 1.167 20 I CA 1.777 63.072 61.300 -0.008 0.000 1.469 20 I CB -0.868 37.130 38.000 -0.002 0.000 1.098 20 I HN 0.386 nan 8.210 nan 0.000 0.436 21 T N -3.827 110.669 114.554 -0.096 0.000 3.130 21 T HA 0.219 4.616 4.350 0.078 0.000 0.288 21 T C 1.619 176.164 174.700 -0.260 0.000 0.936 21 T CA -0.390 61.625 62.100 -0.142 0.000 0.897 21 T CB 0.500 69.304 68.868 -0.107 0.000 1.178 21 T HN -0.083 nan 8.240 nan 0.000 0.543 22 R N 0.952 121.201 120.500 -0.418 0.000 2.048 22 R HA 0.253 4.639 4.340 0.078 0.000 0.224 22 R C 0.149 176.012 176.300 -0.729 0.000 1.163 22 R CA 1.116 56.818 56.100 -0.664 0.000 0.956 22 R CB -0.646 29.040 30.300 -1.023 0.000 0.849 22 R HN 0.502 nan 8.270 nan 0.000 0.435 23 Y N 0.790 120.755 120.300 -0.559 0.000 2.634 23 Y HA 0.295 4.891 4.550 0.075 0.000 0.292 23 Y C 1.415 177.208 175.900 -0.179 0.000 0.996 23 Y CA -0.372 57.554 58.100 -0.290 0.000 1.165 23 Y CB -0.214 38.114 38.460 -0.220 0.000 1.194 23 Y HN -0.108 nan 8.280 nan 0.000 0.585 24 L N -0.317 120.854 121.223 -0.086 0.000 2.085 24 L HA -0.327 4.059 4.340 0.078 0.000 0.218 24 L C 1.364 178.229 176.870 -0.007 0.000 1.080 24 L CA 1.742 56.555 54.840 -0.044 0.000 0.776 24 L CB -0.043 41.976 42.059 -0.067 0.000 0.891 24 L HN 0.374 nan 8.230 nan 0.000 0.437 25 D N -0.991 119.404 120.400 -0.009 0.000 2.346 25 D HA 0.038 4.725 4.640 0.078 0.000 0.206 25 D C 2.033 178.350 176.300 0.028 0.000 1.001 25 D CA 0.655 54.657 54.000 0.003 0.000 0.871 25 D CB 0.428 41.219 40.800 -0.015 0.000 0.943 25 D HN 0.291 nan 8.370 nan 0.000 0.518 26 I N 0.057 120.669 120.570 0.070 0.000 2.628 26 I HA 0.035 4.252 4.170 0.078 0.000 0.255 26 I C 0.847 177.010 176.117 0.076 0.000 1.119 26 I CA 0.610 61.961 61.300 0.086 0.000 1.448 26 I CB 0.222 38.317 38.000 0.159 0.000 1.133 26 I HN -0.193 nan 8.210 nan 0.000 0.438 27 L N 0.484 121.767 121.223 0.100 0.000 2.370 27 L HA 0.483 4.869 4.340 0.078 0.000 0.266 27 L C -2.469 174.457 176.870 0.094 0.000 1.002 27 L CA -1.971 52.922 54.840 0.088 0.000 0.818 27 L CB 1.750 43.866 42.059 0.096 0.000 1.325 27 L HN -0.199 nan 8.230 nan 0.000 0.418 28 P HA 0.191 nan 4.420 nan 0.000 0.272 28 P C -0.959 176.400 177.300 0.097 0.000 1.230 28 P CA -0.574 62.568 63.100 0.070 0.000 0.788 28 P CB 0.466 32.197 31.700 0.052 0.000 0.949 29 R N 0.757 121.306 120.500 0.082 0.000 2.560 29 R HA 0.392 4.778 4.340 0.078 0.000 0.270 29 R C -0.108 176.231 176.300 0.066 0.000 1.074 29 R CA -0.868 55.289 56.100 0.096 0.000 1.140 29 R CB 0.216 30.560 30.300 0.074 0.000 1.073 29 R HN 0.279 nan 8.270 nan 0.000 0.527 30 V N 1.945 121.892 119.914 0.055 0.000 2.863 30 V HA 0.150 4.316 4.120 0.078 0.000 0.307 30 V C 1.824 177.935 176.094 0.029 0.000 1.061 30 V CA -0.162 62.152 62.300 0.024 0.000 1.024 30 V CB 1.562 33.377 31.823 -0.013 0.000 1.049 30 V HN 0.744 nan 8.190 nan 0.000 0.471 31 R N 1.942 122.456 120.500 0.023 0.000 2.073 31 R HA 0.012 4.398 4.340 0.078 0.000 0.229 31 R C 0.945 177.265 176.300 0.033 0.000 1.120 31 R CA 1.068 57.184 56.100 0.028 0.000 0.967 31 R CB -0.071 30.243 30.300 0.024 0.000 0.862 31 R HN 0.793 nan 8.270 nan 0.000 0.436 32 S N 1.534 117.254 115.700 0.033 0.000 2.579 32 S HA 0.012 4.529 4.470 0.078 0.000 0.275 32 S C -0.320 174.319 174.600 0.065 0.000 1.345 32 S CA -0.470 57.760 58.200 0.049 0.000 1.031 32 S CB 0.865 64.097 63.200 0.053 0.000 0.892 32 S HN 0.392 nan 8.310 nan 0.000 0.529 33 D N -0.132 120.314 120.400 0.078 0.000 2.387 33 D HA 0.143 4.830 4.640 0.078 0.000 0.251 33 D C 0.747 177.127 176.300 0.133 0.000 1.141 33 D CA -0.705 53.348 54.000 0.088 0.000 0.987 33 D CB 0.847 41.692 40.800 0.074 0.000 1.116 33 D HN 0.427 nan 8.370 nan 0.000 0.491 34 c N 0.167 118.854 118.600 0.144 0.000 2.413 34 c HA -0.140 4.477 4.570 0.078 0.000 0.276 34 c C 3.033 177.293 174.090 0.282 0.000 1.248 34 c CA 1.082 57.547 56.329 0.228 0.000 1.742 34 c CB -1.258 41.361 42.510 0.182 0.000 2.017 34 c HN 0.672 nan 8.230 nan 0.000 0.481 35 S N 0.971 116.782 115.700 0.185 0.000 2.383 35 S HA -0.134 4.382 4.470 0.078 0.000 0.229 35 S C 2.152 176.879 174.600 0.211 0.000 1.030 35 S CA 1.415 59.722 58.200 0.179 0.000 1.002 35 S CB -0.450 62.813 63.200 0.105 0.000 0.829 35 S HN 0.744 nan 8.310 nan 0.000 0.467 36 A N 1.383 124.308 122.820 0.175 0.000 1.898 36 A HA 0.066 4.432 4.320 0.078 0.000 0.216 36 A C 2.112 179.821 177.584 0.208 0.000 1.181 36 A CA 0.991 53.120 52.037 0.153 0.000 0.620 36 A CB -0.672 18.396 19.000 0.115 0.000 0.819 36 A HN 0.440 nan 8.150 nan 0.000 0.442 37 L N -1.554 119.843 121.223 0.290 0.000 2.083 37 L HA -0.198 4.189 4.340 0.078 0.000 0.209 37 L C 2.596 179.754 176.870 0.480 0.000 1.083 37 L CA 1.329 56.442 54.840 0.455 0.000 0.752 37 L CB -0.450 41.929 42.059 0.534 0.000 0.899 37 L HN 0.800 nan 8.230 nan 0.000 0.433 38 W N 1.712 123.061 121.300 0.082 0.000 2.355 38 W HA -0.238 4.466 4.660 0.075 0.000 0.309 38 W C 2.266 178.705 176.519 -0.134 0.000 1.206 38 W CA 1.463 58.583 57.345 -0.376 0.000 1.284 38 W CB -0.037 29.181 29.460 -0.403 0.000 1.145 38 W HN 0.076 nan 8.180 nan 0.000 0.502 39 K N 0.145 120.494 120.400 -0.084 0.000 2.063 39 K HA -0.219 4.148 4.320 0.078 0.000 0.208 39 K C 1.583 178.095 176.600 -0.147 0.000 1.048 39 K CA 2.060 58.255 56.287 -0.153 0.000 0.928 39 K CB -0.451 32.055 32.500 0.010 0.000 0.713 39 K HN 0.036 nan 8.250 nan 0.000 0.442 40 D N 0.043 120.452 120.400 0.014 0.000 2.144 40 D HA -0.155 4.531 4.640 0.078 0.000 0.199 40 D C 1.689 178.018 176.300 0.048 0.000 0.984 40 D CA 0.944 54.999 54.000 0.092 0.000 0.834 40 D CB -0.096 40.861 40.800 0.262 0.000 0.955 40 D HN 0.106 nan 8.370 nan 0.000 0.465 41 F N 0.332 120.140 119.950 -0.236 0.000 2.206 41 F HA -0.108 4.469 4.527 0.084 0.000 0.298 41 F C 1.982 177.460 175.800 -0.536 0.000 1.090 41 F CA 0.719 58.404 58.000 -0.524 0.000 1.323 41 F CB -0.260 38.164 39.000 -0.960 0.000 1.028 41 F HN -0.195 nan 8.300 nan 0.000 0.492 42 F N 2.330 121.582 119.950 -1.164 0.000 2.128 42 F HA -0.083 4.490 4.527 0.076 0.000 0.295 42 F C 2.579 177.681 175.800 -1.163 0.000 1.100 42 F CA 2.061 59.159 58.000 -1.503 0.000 1.260 42 F CB -0.795 37.308 39.000 -1.496 0.000 1.009 42 F HN 0.038 nan 8.300 nan 0.000 0.476 43 K N 0.435 120.451 120.400 -0.640 0.000 2.152 43 K HA -0.152 4.215 4.320 0.078 0.000 0.206 43 K C 2.066 178.326 176.600 -0.566 0.000 1.048 43 K CA 1.436 57.415 56.287 -0.514 0.000 0.933 43 K CB -0.951 31.398 32.500 -0.251 0.000 0.721 43 K HN 0.222 nan 8.250 nan 0.000 0.447 44 A N 1.420 123.887 122.820 -0.589 0.000 1.948 44 A HA -0.129 4.238 4.320 0.078 0.000 0.220 44 A C 1.788 179.040 177.584 -0.554 0.000 1.177 44 A CA 1.656 53.335 52.037 -0.596 0.000 0.636 44 A CB -0.631 17.845 19.000 -0.873 0.000 0.815 44 A HN 0.707 nan 8.150 nan 0.000 0.449 45 F N -1.561 117.992 119.950 -0.662 0.000 2.831 45 F HA 0.331 4.905 4.527 0.079 0.000 0.334 45 F C 0.708 176.216 175.800 -0.487 0.000 1.071 45 F CA -0.214 57.508 58.000 -0.465 0.000 1.172 45 F CB -0.555 38.279 39.000 -0.278 0.000 1.054 45 F HN 0.055 nan 8.300 nan 0.000 0.572 46 S N 0.545 115.367 115.700 -1.463 0.000 2.562 46 S HA 0.284 4.800 4.470 0.078 0.000 0.281 46 S C 0.131 174.344 174.600 -0.646 0.000 1.333 46 S CA -0.101 57.262 58.200 -1.395 0.000 1.052 46 S CB -0.029 61.736 63.200 -2.392 0.000 0.884 46 S HN 0.379 nan 8.310 nan 0.000 0.506 47 F N -1.165 118.612 119.950 -0.287 0.000 2.973 47 F HA -0.204 4.371 4.527 0.079 0.000 0.299 47 F C 0.603 176.335 175.800 -0.114 0.000 0.737 47 F CA 1.257 59.170 58.000 -0.146 0.000 1.151 47 F CB -2.197 36.717 39.000 -0.142 0.000 1.440 47 F HN 0.640 nan 8.300 nan 0.000 0.367 48 K N -0.204 120.182 120.400 -0.024 0.000 2.280 48 K HA 0.466 4.832 4.320 0.078 0.000 0.234 48 K C 0.324 176.928 176.600 0.006 0.000 1.028 48 K CA -1.205 55.075 56.287 -0.010 0.000 0.882 48 K CB 0.805 33.276 32.500 -0.048 0.000 1.194 48 K HN -0.153 nan 8.250 nan 0.000 0.458 49 N N 2.151 120.857 118.700 0.011 0.000 2.530 49 N HA 0.078 4.865 4.740 0.078 0.000 0.277 49 N C -1.710 173.812 175.510 0.020 0.000 1.168 49 N CA -1.537 51.523 53.050 0.017 0.000 0.979 49 N CB 0.694 39.188 38.487 0.011 0.000 1.141 49 N HN 0.356 nan 8.380 nan 0.000 0.459 50 P HA -0.149 nan 4.420 nan 0.000 0.218 50 P C 0.476 177.778 177.300 0.003 0.000 1.152 50 P CA 1.464 64.577 63.100 0.020 0.000 0.857 50 P CB 0.163 31.870 31.700 0.012 0.000 0.787 51 c N -0.245 118.354 118.600 -0.002 0.000 2.559 51 c HA 0.199 4.816 4.570 0.078 0.000 0.300 51 c C 1.161 175.248 174.090 -0.006 0.000 1.288 51 c CA -0.414 55.908 56.329 -0.011 0.000 1.699 51 c CB -1.969 40.532 42.510 -0.015 0.000 1.819 51 c HN 0.236 nan 8.230 nan 0.000 0.600 52 D N 1.922 122.322 120.400 -0.001 0.000 2.943 52 D HA 0.393 5.080 4.640 0.078 0.000 0.249 52 D C -0.294 176.000 176.300 -0.010 0.000 1.231 52 D CA 0.516 54.513 54.000 -0.006 0.000 0.979 52 D CB -0.166 40.628 40.800 -0.009 0.000 1.053 52 D HN 0.432 nan 8.370 nan 0.000 0.504 53 L N 0.647 121.871 121.223 0.002 0.000 2.479 53 L HA 0.516 4.902 4.340 0.078 0.000 0.255 53 L C -0.485 176.399 176.870 0.024 0.000 1.026 53 L CA -1.008 53.837 54.840 0.008 0.000 0.842 53 L CB 2.435 44.524 42.059 0.050 0.000 1.444 53 L HN -0.007 nan 8.230 nan 0.000 0.409 54 D N -0.011 120.410 120.400 0.034 0.000 2.626 54 D HA 0.191 4.878 4.640 0.078 0.000 0.278 54 D C 0.444 176.785 176.300 0.068 0.000 1.211 54 D CA -0.644 53.380 54.000 0.040 0.000 0.903 54 D CB 1.473 42.284 40.800 0.018 0.000 1.408 54 D HN 0.224 nan 8.370 nan 0.000 0.454 55 L N 0.374 121.627 121.223 0.051 0.000 2.270 55 L HA -0.100 4.287 4.340 0.078 0.000 0.217 55 L C 2.221 179.131 176.870 0.068 0.000 1.107 55 L CA 2.399 57.264 54.840 0.042 0.000 0.772 55 L CB -1.595 40.473 42.059 0.015 0.000 0.902 55 L HN 0.805 nan 8.230 nan 0.000 0.439 56 G N -2.207 106.627 108.800 0.057 0.000 2.662 56 G HA2 -0.076 3.931 3.960 0.078 0.000 0.212 56 G HA3 -0.076 3.931 3.960 0.078 0.000 0.212 56 G C 1.649 176.588 174.900 0.066 0.000 1.141 56 G CA 0.538 45.673 45.100 0.058 0.000 0.797 56 G HN 0.366 nan 8.290 nan 0.000 0.531 57 S N 0.290 116.008 115.700 0.029 0.000 2.389 57 S HA -0.185 4.331 4.470 0.078 0.000 0.231 57 S C 1.507 176.020 174.600 -0.145 0.000 1.052 57 S CA 1.280 59.413 58.200 -0.111 0.000 1.053 57 S CB -0.378 62.685 63.200 -0.228 0.000 0.886 57 S HN 0.556 nan 8.310 nan 0.000 0.456 58 Y N 0.966 121.396 120.300 0.217 0.000 2.571 58 Y HA 0.323 4.922 4.550 0.082 0.000 0.275 58 Y C 1.686 177.814 175.900 0.380 0.000 1.179 58 Y CA -0.531 57.764 58.100 0.325 0.000 1.242 58 Y CB -0.090 38.682 38.460 0.520 0.000 1.126 58 Y HN 0.112 nan 8.280 nan 0.000 0.524 59 K N 0.788 121.394 120.400 0.344 0.000 2.020 59 K HA -0.228 4.138 4.320 0.078 0.000 0.212 59 K C 1.141 177.875 176.600 0.224 0.000 1.050 59 K CA 2.325 58.768 56.287 0.260 0.000 0.929 59 K CB -0.023 32.554 32.500 0.128 0.000 0.714 59 K HN 0.211 nan 8.250 nan 0.000 0.443 60 D N -0.026 120.476 120.400 0.169 0.000 2.117 60 D HA -0.174 4.513 4.640 0.078 0.000 0.197 60 D C 1.680 178.074 176.300 0.156 0.000 0.987 60 D CA 0.972 55.049 54.000 0.128 0.000 0.829 60 D CB -0.338 40.516 40.800 0.089 0.000 0.961 60 D HN 0.231 nan 8.370 nan 0.000 0.460 61 F N 0.919 120.909 119.950 0.068 0.000 2.069 61 F HA -0.217 4.354 4.527 0.073 0.000 0.298 61 F C 2.029 177.776 175.800 -0.088 0.000 1.113 61 F CA 1.294 59.296 58.000 0.003 0.000 1.214 61 F CB -0.638 38.383 39.000 0.034 0.000 0.978 61 F HN -0.171 nan 8.300 nan 0.000 0.474 62 F N 0.629 120.563 119.950 -0.027 0.000 2.269 62 F HA -0.155 4.416 4.527 0.073 0.000 0.301 62 F C 2.520 178.222 175.800 -0.163 0.000 1.082 62 F CA 1.721 59.595 58.000 -0.210 0.000 1.360 62 F CB -1.409 37.557 39.000 -0.058 0.000 1.041 62 F HN -0.047 nan 8.300 nan 0.000 0.512 63 T N -1.347 113.244 114.554 0.063 0.000 2.777 63 T HA -0.141 4.255 4.350 0.078 0.000 0.266 63 T C 2.225 176.910 174.700 -0.025 0.000 1.040 63 T CA 1.700 63.821 62.100 0.035 0.000 1.141 63 T CB -0.348 68.546 68.868 0.044 0.000 0.868 63 T HN 0.165 nan 8.240 nan 0.000 0.444 64 S N 1.223 116.877 115.700 -0.078 0.000 2.428 64 S HA 0.134 4.651 4.470 0.078 0.000 0.230 64 S C 2.231 176.735 174.600 -0.160 0.000 1.014 64 S CA 0.736 58.884 58.200 -0.086 0.000 0.957 64 S CB -0.178 62.992 63.200 -0.049 0.000 0.784 64 S HN 0.550 nan 8.310 nan 0.000 0.499 65 A N 0.323 122.943 122.820 -0.333 0.000 2.308 65 A HA 0.272 4.638 4.320 0.078 0.000 0.217 65 A C 0.915 178.400 177.584 -0.165 0.000 1.216 65 A CA -0.073 51.749 52.037 -0.359 0.000 0.864 65 A CB -0.044 18.473 19.000 -0.805 0.000 0.902 65 A HN 0.310 nan 8.150 nan 0.000 0.499 66 Q N 1.544 121.305 119.800 -0.066 0.000 2.286 66 Q HA 0.285 4.671 4.340 0.078 0.000 0.267 66 Q C -0.339 175.677 176.000 0.027 0.000 1.028 66 Q CA 0.614 56.435 55.803 0.030 0.000 0.901 66 Q CB 0.161 28.946 28.738 0.078 0.000 1.183 66 Q HN 0.623 nan 8.270 nan 0.000 0.392 67 Q N 2.278 122.104 119.800 0.043 0.000 2.205 67 Q HA 0.328 4.715 4.340 0.078 0.000 0.249 67 Q C -0.563 175.470 176.000 0.055 0.000 0.948 67 Q CA -0.735 55.095 55.803 0.045 0.000 0.895 67 Q CB 1.333 30.104 28.738 0.054 0.000 1.249 67 Q HN 0.557 nan 8.270 nan 0.000 0.458 68 Q N 1.036 120.862 119.800 0.044 0.000 2.314 68 Q HA 0.229 4.616 4.340 0.078 0.000 0.258 68 Q C -0.988 175.028 176.000 0.026 0.000 0.954 68 Q CA -0.346 55.476 55.803 0.032 0.000 0.890 68 Q CB 0.658 29.411 28.738 0.025 0.000 1.210 68 Q HN 0.227 nan 8.270 nan 0.000 0.410 69 L N 4.307 125.532 121.223 0.004 0.000 2.295 69 L HA 0.397 4.784 4.340 0.078 0.000 0.285 69 L C -2.141 174.716 176.870 -0.021 0.000 1.035 69 L CA -2.242 52.592 54.840 -0.010 0.000 0.806 69 L CB 0.674 42.697 42.059 -0.061 0.000 1.214 69 L HN 0.418 nan 8.230 nan 0.000 0.426 70 P HA -0.042 nan 4.420 nan 0.000 0.261 70 P C -0.519 176.767 177.300 -0.022 0.000 1.173 70 P CA -0.079 63.015 63.100 -0.010 0.000 0.760 70 P CB 0.344 32.042 31.700 -0.002 0.000 0.783 71 K N 3.764 124.153 120.400 -0.019 0.000 2.485 71 K HA -0.010 4.356 4.320 0.078 0.000 0.277 71 K C 0.823 177.414 176.600 -0.014 0.000 0.990 71 K CA 0.395 56.669 56.287 -0.021 0.000 0.994 71 K CB -0.269 32.223 32.500 -0.014 0.000 0.906 71 K HN 0.417 nan 8.250 nan 0.000 0.488 72 N N 1.742 120.434 118.700 -0.012 0.000 2.815 72 N HA -0.252 4.535 4.740 0.078 0.000 0.247 72 N C -0.321 175.221 175.510 0.053 0.000 1.030 72 N CA 1.869 54.926 53.050 0.012 0.000 0.881 72 N CB -0.836 37.658 38.487 0.011 0.000 1.134 72 N HN 0.848 nan 8.380 nan 0.000 0.582 73 K N -1.449 118.977 120.400 0.044 0.000 2.477 73 K HA 0.244 4.610 4.320 0.078 0.000 0.208 73 K C 0.206 176.892 176.600 0.143 0.000 1.117 73 K CA -0.248 56.123 56.287 0.140 0.000 1.039 73 K CB 0.663 33.184 32.500 0.035 0.000 0.937 73 K HN -0.079 nan 8.250 nan 0.000 0.570 74 V N 3.136 123.034 119.914 -0.027 0.000 2.673 74 V HA 0.051 4.217 4.120 0.078 0.000 0.303 74 V C 0.105 176.049 176.094 -0.250 0.000 1.046 74 V CA 0.371 62.557 62.300 -0.190 0.000 1.126 74 V CB 0.750 32.314 31.823 -0.430 0.000 0.934 74 V HN 0.437 nan 8.190 nan 0.000 0.487 75 M N 5.632 125.078 119.600 -0.256 0.000 2.465 75 M HA 0.654 5.181 4.480 0.078 0.000 0.316 75 M C -1.910 174.253 176.300 -0.228 0.000 1.121 75 M CA -0.365 54.789 55.300 -0.244 0.000 0.934 75 M CB 1.877 34.369 32.600 -0.181 0.000 1.692 75 M HN 0.465 nan 8.290 nan 0.000 0.444 76 F N 3.297 123.390 119.950 0.238 0.000 2.561 76 F HA 0.803 5.380 4.527 0.083 0.000 0.321 76 F C -0.732 175.287 175.800 0.366 0.000 1.065 76 F CA -0.351 57.811 58.000 0.270 0.000 0.934 76 F CB 1.613 40.729 39.000 0.194 0.000 1.215 76 F HN 0.629 nan 8.300 nan 0.000 0.471 77 W N -0.593 120.967 121.300 0.433 0.000 3.075 77 W HA 0.772 5.488 4.660 0.094 0.000 0.334 77 W C -1.951 174.744 176.519 0.294 0.000 1.243 77 W CA -1.311 56.181 57.345 0.244 0.000 1.170 77 W CB 1.381 30.873 29.460 0.054 0.000 1.452 77 W HN 0.361 nan 8.180 nan 0.000 0.572 78 S N 0.303 116.216 115.700 0.356 0.000 2.677 78 S HA 0.502 5.019 4.470 0.078 0.000 0.283 78 S C 0.389 175.167 174.600 0.297 0.000 1.159 78 S CA 0.070 58.419 58.200 0.248 0.000 1.001 78 S CB 1.199 64.507 63.200 0.181 0.000 1.032 78 S HN 1.480 nan 8.310 nan 0.000 0.487 79 G N 1.586 110.609 108.800 0.372 0.000 2.296 79 G HA2 -0.226 3.781 3.960 0.078 0.000 0.282 79 G HA3 -0.226 3.781 3.960 0.078 0.000 0.282 79 G C 0.351 175.386 174.900 0.226 0.000 1.014 79 G CA 0.725 45.986 45.100 0.268 0.000 0.812 79 G HN 1.662 nan 8.290 nan 0.000 0.508 80 V N -4.582 115.515 119.914 0.306 0.000 3.028 80 V HA 0.458 4.624 4.120 0.078 0.000 0.418 80 V C 1.247 177.327 176.094 -0.024 0.000 1.433 80 V CA 0.038 62.407 62.300 0.116 0.000 1.543 80 V CB -0.863 30.994 31.823 0.057 0.000 1.329 80 V HN 0.378 nan 8.190 nan 0.000 0.646 81 Y N 2.179 122.323 120.300 -0.260 0.000 2.002 81 Y HA -0.288 4.296 4.550 0.057 0.000 0.268 81 Y C 2.127 177.827 175.900 -0.332 0.000 1.177 81 Y CA 2.803 60.477 58.100 -0.709 0.000 1.111 81 Y CB -0.058 38.051 38.460 -0.586 0.000 0.952 81 Y HN 0.459 nan 8.280 nan 0.000 0.491 82 D N -0.263 120.203 120.400 0.111 0.000 2.104 82 D HA -0.180 4.507 4.640 0.078 0.000 0.194 82 D C 1.921 178.216 176.300 -0.008 0.000 0.994 82 D CA 1.946 55.992 54.000 0.075 0.000 0.830 82 D CB -0.299 40.539 40.800 0.062 0.000 0.959 82 D HN 0.495 nan 8.370 nan 0.000 0.452 83 E N 1.201 121.383 120.200 -0.029 0.000 2.077 83 E HA -0.095 4.302 4.350 0.078 0.000 0.193 83 E C 2.080 178.651 176.600 -0.049 0.000 0.989 83 E CA 1.129 57.510 56.400 -0.031 0.000 0.800 83 E CB -0.398 29.276 29.700 -0.043 0.000 0.746 83 E HN 0.253 nan 8.360 nan 0.000 0.452 84 A N 0.628 123.359 122.820 -0.148 0.000 1.877 84 A HA -0.236 4.130 4.320 0.078 0.000 0.216 84 A C 1.798 179.211 177.584 -0.285 0.000 1.186 84 A CA 1.970 53.875 52.037 -0.219 0.000 0.620 84 A CB -0.876 17.870 19.000 -0.423 0.000 0.822 84 A HN 0.309 nan 8.150 nan 0.000 0.443 85 H N -0.057 118.786 119.070 -0.379 0.000 2.389 85 H HA -0.060 4.537 4.556 0.068 0.000 0.299 85 H C 1.660 176.937 175.328 -0.085 0.000 1.081 85 H CA 1.484 57.362 56.048 -0.282 0.000 1.345 85 H CB -0.030 29.463 29.762 -0.447 0.000 1.393 85 H HN 0.451 nan 8.280 nan 0.000 0.520 86 D N -0.331 120.105 120.400 0.059 0.000 2.097 86 D HA -0.184 4.503 4.640 0.078 0.000 0.195 86 D C 1.872 178.254 176.300 0.135 0.000 0.989 86 D CA 1.021 55.074 54.000 0.088 0.000 0.827 86 D CB -0.396 40.452 40.800 0.081 0.000 0.966 86 D HN 0.350 nan 8.370 nan 0.000 0.456 87 Y N 1.759 122.060 120.300 0.002 0.000 2.181 87 Y HA -0.115 4.480 4.550 0.077 0.000 0.288 87 Y C 2.272 178.231 175.900 0.099 0.000 1.146 87 Y CA 1.261 59.390 58.100 0.048 0.000 1.164 87 Y CB -0.583 37.901 38.460 0.041 0.000 0.982 87 Y HN -0.069 nan 8.280 nan 0.000 0.515 88 A N 0.153 123.014 122.820 0.068 0.000 2.024 88 A HA -0.238 4.128 4.320 0.078 0.000 0.220 88 A C 1.365 178.940 177.584 -0.015 0.000 1.164 88 A CA 1.277 53.342 52.037 0.046 0.000 0.643 88 A CB -0.954 18.043 19.000 -0.006 0.000 0.806 88 A HN 0.724 nan 8.150 nan 0.000 0.451 89 N N -1.159 117.545 118.700 0.007 0.000 2.725 89 N HA -0.182 4.605 4.740 0.078 0.000 0.251 89 N C -0.583 174.953 175.510 0.044 0.000 1.031 89 N CA 0.495 53.553 53.050 0.013 0.000 0.720 89 N CB -1.379 37.085 38.487 -0.039 0.000 0.930 89 N HN 0.465 nan 8.380 nan 0.000 0.543 90 T N -0.954 113.664 114.554 0.106 0.000 3.704 90 T HA -0.131 4.265 4.350 0.078 0.000 0.388 90 T C 1.230 176.074 174.700 0.239 0.000 0.763 90 T CA 1.640 63.857 62.100 0.196 0.000 2.005 90 T CB -1.883 67.053 68.868 0.114 0.000 1.752 90 T HN 1.211 nan 8.240 nan 0.000 0.747 91 G N 0.415 109.334 108.800 0.200 0.000 2.220 91 G HA2 -0.414 3.593 3.960 0.078 0.000 0.269 91 G HA3 -0.414 3.593 3.960 0.078 0.000 0.269 91 G C 0.981 175.918 174.900 0.061 0.000 0.977 91 G CA 1.067 46.269 45.100 0.169 0.000 0.634 91 G HN 0.679 nan 8.290 nan 0.000 0.539 92 R N 0.015 120.522 120.500 0.012 0.000 2.075 92 R HA 0.091 4.477 4.340 0.078 0.000 0.232 92 R C 2.540 178.750 176.300 -0.149 0.000 1.126 92 R CA 1.718 57.784 56.100 -0.057 0.000 0.963 92 R CB -0.148 30.115 30.300 -0.061 0.000 0.858 92 R HN 0.473 nan 8.270 nan 0.000 0.435 93 K N -1.616 118.648 120.400 -0.226 0.000 2.225 93 K HA 0.080 4.446 4.320 0.078 0.000 0.204 93 K C -0.439 175.763 176.600 -0.663 0.000 1.047 93 K CA 0.616 56.608 56.287 -0.492 0.000 0.970 93 K CB 0.528 32.655 32.500 -0.622 0.000 0.939 93 K HN -0.081 nan 8.250 nan 0.000 0.472 94 Y N 0.049 120.270 120.300 -0.132 0.000 2.562 94 Y HA 0.332 4.925 4.550 0.071 0.000 0.345 94 Y C -0.334 175.535 175.900 -0.051 0.000 1.045 94 Y CA -1.580 56.466 58.100 -0.090 0.000 1.028 94 Y CB 1.284 39.686 38.460 -0.097 0.000 1.297 94 Y HN -0.029 nan 8.280 nan 0.000 0.463 95 I N -0.228 120.430 120.570 0.146 0.000 2.577 95 I HA 0.936 5.152 4.170 0.078 0.000 0.305 95 I C -0.233 175.958 176.117 0.124 0.000 0.986 95 I CA -0.462 60.901 61.300 0.104 0.000 1.189 95 I CB 2.127 40.174 38.000 0.079 0.000 1.355 95 I HN 0.679 nan 8.210 nan 0.000 0.476 96 T N 1.781 116.390 114.554 0.091 0.000 2.888 96 T HA 0.360 4.757 4.350 0.078 0.000 0.288 96 T C 0.625 175.300 174.700 -0.042 0.000 1.063 96 T CA -0.762 61.385 62.100 0.078 0.000 1.010 96 T CB 1.576 70.395 68.868 -0.081 0.000 1.214 96 T HN 0.731 nan 8.240 nan 0.000 0.533 97 L N 1.013 122.035 121.223 -0.335 0.000 2.013 97 L HA -0.039 4.348 4.340 0.078 0.000 0.212 97 L C 2.256 179.146 176.870 0.032 0.000 1.073 97 L CA 2.087 56.599 54.840 -0.547 0.000 0.753 97 L CB -1.229 40.622 42.059 -0.346 0.000 0.890 97 L HN 0.784 nan 8.230 nan 0.000 0.432 98 E N -0.097 120.252 120.200 0.248 0.000 2.331 98 E HA -0.182 4.215 4.350 0.078 0.000 0.199 98 E C 1.743 178.528 176.600 0.308 0.000 1.008 98 E CA 1.171 57.768 56.400 0.328 0.000 0.843 98 E CB -0.475 29.422 29.700 0.329 0.000 0.761 98 E HN 0.608 nan 8.360 nan 0.000 0.507 99 D N 0.007 120.509 120.400 0.171 0.000 2.333 99 D HA -0.029 4.657 4.640 0.078 0.000 0.208 99 D C 0.674 176.868 176.300 -0.177 0.000 0.984 99 D CA 0.677 54.654 54.000 -0.038 0.000 0.873 99 D CB 0.030 40.718 40.800 -0.186 0.000 0.935 99 D HN 0.269 nan 8.370 nan 0.000 0.521 100 T N -0.948 113.611 114.554 0.008 0.000 2.828 100 T HA 0.106 4.503 4.350 0.078 0.000 0.290 100 T C 1.450 176.091 174.700 -0.099 0.000 1.019 100 T CA -0.774 61.328 62.100 0.003 0.000 1.031 100 T CB 1.729 70.640 68.868 0.072 0.000 1.001 100 T HN -0.194 nan 8.240 nan 0.000 0.531 101 L N 2.390 123.361 121.223 -0.420 0.000 1.978 101 L HA 0.047 4.433 4.340 0.078 0.000 0.218 101 L C -0.861 175.853 176.870 -0.260 0.000 1.075 101 L CA 2.224 56.599 54.840 -0.776 0.000 0.767 101 L CB -1.769 39.916 42.059 -0.624 0.000 0.890 101 L HN 0.587 nan 8.230 nan 0.000 0.434 102 P HA -0.093 nan 4.420 nan 0.000 0.215 102 P C 1.602 179.075 177.300 0.288 0.000 1.153 102 P CA 1.860 65.046 63.100 0.144 0.000 0.853 102 P CB -0.409 31.417 31.700 0.210 0.000 0.788 103 G N -1.543 107.454 108.800 0.330 0.000 2.402 103 G HA2 -0.285 3.722 3.960 0.078 0.000 0.216 103 G HA3 -0.285 3.722 3.960 0.078 0.000 0.216 103 G C 1.593 176.784 174.900 0.484 0.000 1.162 103 G CA 0.463 45.894 45.100 0.552 0.000 0.777 103 G HN 0.238 nan 8.290 nan 0.000 0.539 104 Y N 0.837 121.263 120.300 0.209 0.000 2.200 104 Y HA -0.037 4.526 4.550 0.022 0.000 0.290 104 Y C 2.894 178.870 175.900 0.127 0.000 1.137 104 Y CA 1.731 59.959 58.100 0.215 0.000 1.163 104 Y CB -0.059 38.585 38.460 0.306 0.000 0.988 104 Y HN 0.119 nan 8.280 nan 0.000 0.518 105 M N -0.867 118.854 119.600 0.202 0.000 2.086 105 M HA -0.195 4.331 4.480 0.078 0.000 0.261 105 M C 1.218 177.462 176.300 -0.093 0.000 1.067 105 M CA 1.277 56.536 55.300 -0.068 0.000 1.116 105 M CB -0.198 32.166 32.600 -0.393 0.000 1.348 105 M HN 0.223 nan 8.290 nan 0.000 0.407 106 L N -0.345 120.911 121.223 0.055 0.000 2.607 106 L HA 0.137 4.523 4.340 0.078 0.000 0.228 106 L C 0.399 177.578 176.870 0.515 0.000 1.123 106 L CA 0.171 55.090 54.840 0.131 0.000 0.890 106 L CB -1.890 40.093 42.059 -0.126 0.000 1.103 106 L HN 0.228 nan 8.230 nan 0.000 0.468 107 N N 0.632 119.610 118.700 0.464 0.000 2.365 107 N HA -0.089 4.697 4.740 0.078 0.000 0.265 107 N C 0.989 176.624 175.510 0.209 0.000 1.288 107 N CA 0.989 54.266 53.050 0.377 0.000 0.869 107 N CB 0.434 39.037 38.487 0.194 0.000 1.071 107 N HN 0.153 nan 8.380 nan 0.000 0.480 108 S N -0.062 115.742 115.700 0.174 0.000 2.769 108 S HA -0.220 4.297 4.470 0.078 0.000 0.264 108 S C 0.246 174.949 174.600 0.171 0.000 1.288 108 S CA 0.644 58.897 58.200 0.087 0.000 1.378 108 S CB -1.747 61.455 63.200 0.004 0.000 1.702 108 S HN 0.552 nan 8.310 nan 0.000 0.656 109 L N 1.627 123.038 121.223 0.313 0.000 2.436 109 L HA 0.503 4.889 4.340 0.078 0.000 0.265 109 L C 0.344 177.466 176.870 0.420 0.000 1.168 109 L CA -0.381 54.682 54.840 0.372 0.000 0.815 109 L CB 0.545 42.843 42.059 0.398 0.000 1.109 109 L HN 0.039 nan 8.230 nan 0.000 0.462 110 V N 1.331 121.455 119.914 0.351 0.000 2.487 110 V HA 0.528 4.695 4.120 0.078 0.000 0.298 110 V C -0.859 175.425 176.094 0.317 0.000 1.028 110 V CA -0.428 61.968 62.300 0.161 0.000 0.860 110 V CB 1.361 33.233 31.823 0.083 0.000 0.991 110 V HN 0.888 nan 8.190 nan 0.000 0.427 111 W N 4.393 125.686 121.300 -0.012 0.000 3.066 111 W HA 0.787 5.491 4.660 0.072 0.000 0.330 111 W C -1.205 175.217 176.519 -0.162 0.000 1.253 111 W CA -1.095 56.217 57.345 -0.054 0.000 1.187 111 W CB 0.916 30.288 29.460 -0.145 0.000 1.434 111 W HN 0.878 nan 8.180 nan 0.000 0.572 112 c N 0.725 119.369 118.600 0.074 0.000 3.303 112 c HA 0.930 5.546 4.570 0.078 0.000 0.340 112 c C 0.399 174.663 174.090 0.289 0.000 1.274 112 c CA -0.167 56.167 56.329 0.008 0.000 1.234 112 c CB 1.221 43.713 42.510 -0.029 0.000 1.532 112 c HN 1.522 nan 8.230 nan 0.000 0.483 113 G N 0.630 109.616 108.800 0.310 0.000 2.547 113 G HA2 0.691 4.698 3.960 0.078 0.000 0.291 113 G HA3 0.691 4.698 3.960 0.078 0.000 0.291 113 G C -0.962 174.006 174.900 0.113 0.000 1.211 113 G CA -0.144 45.123 45.100 0.278 0.000 0.950 113 G HN 1.342 nan 8.290 nan 0.000 0.504 114 Q N -1.723 118.099 119.800 0.038 0.000 2.482 114 Q HA 0.438 4.825 4.340 0.078 0.000 0.286 114 Q C 0.121 176.133 176.000 0.020 0.000 1.007 114 Q CA -1.013 54.804 55.803 0.023 0.000 0.801 114 Q CB 1.876 30.620 28.738 0.010 0.000 1.455 114 Q HN 0.434 nan 8.270 nan 0.000 0.398 115 R N 0.330 120.868 120.500 0.063 0.000 2.127 115 R HA 0.213 4.600 4.340 0.078 0.000 0.217 115 R C 0.533 176.965 176.300 0.219 0.000 1.074 115 R CA 0.897 57.078 56.100 0.136 0.000 0.991 115 R CB 0.086 30.438 30.300 0.087 0.000 0.895 115 R HN 0.647 nan 8.270 nan 0.000 0.450 116 A N 2.134 125.035 122.820 0.135 0.000 2.407 116 A HA 0.122 4.488 4.320 0.078 0.000 0.248 116 A C -0.093 177.614 177.584 0.205 0.000 1.082 116 A CA -0.510 51.612 52.037 0.141 0.000 0.785 116 A CB 0.186 19.228 19.000 0.069 0.000 1.020 116 A HN 0.237 nan 8.150 nan 0.000 0.489 117 N N 2.402 121.260 118.700 0.262 0.000 2.395 117 N HA 0.032 4.819 4.740 0.078 0.000 0.246 117 N C -1.544 174.042 175.510 0.126 0.000 1.246 117 N CA -0.342 52.908 53.050 0.333 0.000 0.879 117 N CB 0.545 39.182 38.487 0.250 0.000 1.098 117 N HN 0.505 nan 8.380 nan 0.000 0.444 118 P HA 0.024 nan 4.420 nan 0.000 0.242 118 P C 0.616 177.969 177.300 0.089 0.000 1.197 118 P CA 0.781 64.006 63.100 0.208 0.000 0.765 118 P CB 0.412 32.215 31.700 0.172 0.000 0.936 119 G N -0.420 108.252 108.800 -0.213 0.000 2.211 119 G HA2 -0.148 3.858 3.960 0.078 0.000 0.201 119 G HA3 -0.148 3.858 3.960 0.078 0.000 0.201 119 G C -0.173 174.580 174.900 -0.245 0.000 0.997 119 G CA -0.081 44.458 45.100 -0.935 0.000 0.652 119 G HN 0.454 nan 8.290 nan 0.000 0.500 120 F N -0.533 119.334 119.950 -0.138 0.000 2.631 120 F HA 0.779 5.353 4.527 0.078 0.000 0.308 120 F C -0.959 174.906 175.800 0.108 0.000 1.097 120 F CA -2.732 55.312 58.000 0.073 0.000 0.952 120 F CB 0.688 39.891 39.000 0.337 0.000 1.307 120 F HN -0.056 nan 8.300 nan 0.000 0.450 121 N N 1.368 120.123 118.700 0.091 0.000 2.472 121 N HA 0.214 5.000 4.740 0.078 0.000 0.277 121 N C -0.217 175.300 175.510 0.011 0.000 1.081 121 N CA 0.054 53.092 53.050 -0.021 0.000 0.973 121 N CB 1.319 39.831 38.487 0.042 0.000 1.105 121 N HN 0.921 nan 8.380 nan 0.000 0.470 122 E N 1.763 121.913 120.200 -0.083 0.000 2.562 122 E HA 0.110 4.506 4.350 0.078 0.000 0.214 122 E C 0.547 177.161 176.600 0.024 0.000 0.979 122 E CA 0.044 56.445 56.400 0.001 0.000 1.002 122 E CB 0.880 30.537 29.700 -0.072 0.000 1.048 122 E HN 0.513 nan 8.360 nan 0.000 0.488 123 K N 0.188 120.594 120.400 0.009 0.000 2.240 123 K HA 0.178 4.544 4.320 0.078 0.000 0.202 123 K C 0.360 176.977 176.600 0.029 0.000 1.053 123 K CA 0.405 56.702 56.287 0.016 0.000 0.973 123 K CB 1.300 33.802 32.500 0.003 0.000 0.924 123 K HN -0.102 nan 8.250 nan 0.000 0.477 124 V N 0.037 119.969 119.914 0.030 0.000 3.120 124 V HA 0.346 4.513 4.120 0.078 0.000 0.303 124 V C -1.882 174.233 176.094 0.035 0.000 1.238 124 V CA -0.844 61.476 62.300 0.032 0.000 1.008 124 V CB 2.002 33.838 31.823 0.022 0.000 1.064 124 V HN 0.199 nan 8.190 nan 0.000 0.434 125 c N 5.680 124.297 118.600 0.029 0.000 2.634 125 c HA 0.707 5.323 4.570 0.078 0.000 0.313 125 c C -2.442 171.655 174.090 0.012 0.000 1.198 125 c CA -0.942 55.397 56.329 0.016 0.000 1.605 125 c CB 2.082 44.590 42.510 -0.003 0.000 2.196 125 c HN 0.863 nan 8.230 nan 0.000 0.486 126 P HA 0.098 nan 4.420 nan 0.000 0.270 126 P C -0.971 176.344 177.300 0.025 0.000 1.223 126 P CA 0.303 63.409 63.100 0.011 0.000 0.785 126 P CB 0.611 32.312 31.700 0.001 0.000 0.923 127 D N 0.183 120.609 120.400 0.043 0.000 2.341 127 D HA 0.024 4.710 4.640 0.078 0.000 0.245 127 D C 1.182 177.556 176.300 0.123 0.000 1.106 127 D CA -0.411 53.639 54.000 0.085 0.000 0.905 127 D CB 0.217 41.065 40.800 0.080 0.000 1.202 127 D HN 0.222 nan 8.370 nan 0.000 0.426 128 F N 2.920 122.872 119.950 0.002 0.000 2.067 128 F HA -0.350 4.223 4.527 0.077 0.000 0.295 128 F C 1.931 177.750 175.800 0.031 0.000 1.142 128 F CA 2.118 60.130 58.000 0.021 0.000 1.230 128 F CB -0.316 38.700 39.000 0.027 0.000 0.941 128 F HN 0.436 nan 8.300 nan 0.000 0.518 129 K N -0.207 120.347 120.400 0.257 0.000 2.293 129 K HA -0.162 4.205 4.320 0.078 0.000 0.204 129 K C 1.808 178.430 176.600 0.038 0.000 1.045 129 K CA 1.823 58.193 56.287 0.137 0.000 0.933 129 K CB -1.216 31.381 32.500 0.161 0.000 0.736 129 K HN 0.393 nan 8.250 nan 0.000 0.463 130 T N 0.122 114.691 114.554 0.025 0.000 2.904 130 T HA -0.040 4.357 4.350 0.078 0.000 0.267 130 T C 1.024 175.712 174.700 -0.021 0.000 1.059 130 T CA 0.711 62.814 62.100 0.005 0.000 1.137 130 T CB -0.197 68.677 68.868 0.010 0.000 0.879 130 T HN 0.211 nan 8.240 nan 0.000 0.467 131 c N 2.942 121.508 118.600 -0.057 0.000 2.382 131 c HA 0.477 5.094 4.570 0.078 0.000 0.363 131 c C -1.944 172.097 174.090 -0.081 0.000 1.213 131 c CA -1.894 54.394 56.329 -0.067 0.000 2.363 131 c CB 0.939 43.398 42.510 -0.085 0.000 2.397 131 c HN 0.324 nan 8.230 nan 0.000 0.573 132 P HA 0.099 nan 4.420 nan 0.000 0.272 132 P C 0.813 178.072 177.300 -0.069 0.000 1.223 132 P CA 0.070 63.142 63.100 -0.047 0.000 0.784 132 P CB 0.369 32.053 31.700 -0.026 0.000 0.923 133 V N 0.972 120.851 119.914 -0.057 0.000 2.282 133 V HA -0.315 3.851 4.120 0.078 0.000 0.249 133 V C 2.537 178.616 176.094 -0.024 0.000 1.057 133 V CA 2.246 64.511 62.300 -0.057 0.000 1.032 133 V CB -2.054 29.761 31.823 -0.012 0.000 0.645 133 V HN 0.627 nan 8.190 nan 0.000 0.447 134 Q N 2.034 121.833 119.800 -0.003 0.000 2.297 134 Q HA -0.177 4.209 4.340 0.078 0.000 0.208 134 Q C 2.033 178.049 176.000 0.025 0.000 0.981 134 Q CA 2.597 58.412 55.803 0.019 0.000 0.876 134 Q CB -0.604 28.144 28.738 0.017 0.000 0.921 134 Q HN 0.685 nan 8.270 nan 0.000 0.446 135 A N 1.614 124.435 122.820 0.003 0.000 1.901 135 A HA -0.021 4.346 4.320 0.078 0.000 0.210 135 A C 2.279 179.867 177.584 0.006 0.000 1.208 135 A CA 0.788 52.835 52.037 0.017 0.000 0.644 135 A CB -0.474 18.521 19.000 -0.008 0.000 0.863 135 A HN 0.353 nan 8.150 nan 0.000 0.454 136 R N 0.467 120.918 120.500 -0.082 0.000 2.103 136 R HA -0.170 4.216 4.340 0.078 0.000 0.242 136 R C 0.822 177.096 176.300 -0.044 0.000 1.142 136 R CA 2.043 58.025 56.100 -0.197 0.000 0.960 136 R CB -0.209 29.811 30.300 -0.466 0.000 0.858 136 R HN 0.613 nan 8.270 nan 0.000 0.439 137 E N -0.219 120.010 120.200 0.049 0.000 2.501 137 E HA 0.018 4.414 4.350 0.078 0.000 0.200 137 E C 1.165 177.834 176.600 0.116 0.000 1.016 137 E CA -0.022 56.499 56.400 0.201 0.000 0.921 137 E CB 0.763 30.563 29.700 0.167 0.000 1.034 137 E HN 0.247 nan 8.360 nan 0.000 0.468 138 S N 0.586 116.374 115.700 0.147 0.000 2.365 138 S HA -0.218 4.298 4.470 0.078 0.000 0.225 138 S C 1.599 176.358 174.600 0.266 0.000 1.039 138 S CA 1.318 59.642 58.200 0.207 0.000 1.033 138 S CB -0.095 63.292 63.200 0.312 0.000 0.887 138 S HN 0.444 nan 8.310 nan 0.000 0.447 139 F N -0.081 119.930 119.950 0.101 0.000 2.123 139 F HA 0.174 4.745 4.527 0.073 0.000 0.289 139 F C 1.754 177.454 175.800 -0.168 0.000 1.099 139 F CA 1.174 59.062 58.000 -0.186 0.000 1.234 139 F CB -0.649 38.050 39.000 -0.501 0.000 1.034 139 F HN 0.255 nan 8.300 nan 0.000 0.479 140 W N 0.755 122.267 121.300 0.354 0.000 2.425 140 W HA 0.041 4.745 4.660 0.073 0.000 0.277 140 W C 2.530 179.089 176.519 0.067 0.000 1.231 140 W CA 1.115 58.624 57.345 0.274 0.000 1.248 140 W CB -0.964 28.778 29.460 0.470 0.000 1.117 140 W HN 0.188 nan 8.180 nan 0.000 0.568 141 G N 0.078 108.868 108.800 -0.017 0.000 2.414 141 G HA2 -0.297 3.710 3.960 0.078 0.000 0.215 141 G HA3 -0.297 3.710 3.960 0.078 0.000 0.215 141 G C 1.381 175.768 174.900 -0.856 0.000 1.188 141 G CA 1.285 45.811 45.100 -0.956 0.000 0.783 141 G HN 0.101 nan 8.290 nan 0.000 0.537 142 M N 1.736 120.965 119.600 -0.618 0.000 2.080 142 M HA 0.129 4.656 4.480 0.078 0.000 0.260 142 M C 2.678 178.352 176.300 -1.043 0.000 1.068 142 M CA 1.642 56.551 55.300 -0.652 0.000 1.109 142 M CB -0.652 31.695 32.600 -0.422 0.000 1.342 142 M HN 0.243 nan 8.290 nan 0.000 0.405 143 A N -1.105 120.875 122.820 -1.400 0.000 1.892 143 A HA -0.197 4.169 4.320 0.078 0.000 0.218 143 A C 2.305 179.673 177.584 -0.360 0.000 1.188 143 A CA 2.501 53.788 52.037 -1.251 0.000 0.631 143 A CB -1.337 17.288 19.000 -0.625 0.000 0.822 143 A HN 0.595 nan 8.150 nan 0.000 0.447 144 S N -0.008 115.628 115.700 -0.107 0.000 2.368 144 S HA -0.128 4.388 4.470 0.078 0.000 0.225 144 S C 2.329 177.014 174.600 0.141 0.000 1.030 144 S CA 1.482 59.782 58.200 0.168 0.000 0.999 144 S CB -0.329 63.052 63.200 0.302 0.000 0.844 144 S HN 0.673 nan 8.310 nan 0.000 0.459 145 S N 1.117 116.778 115.700 -0.065 0.000 2.348 145 S HA -0.109 4.408 4.470 0.078 0.000 0.221 145 S C 2.165 176.784 174.600 0.031 0.000 1.033 145 S CA 1.285 59.479 58.200 -0.010 0.000 1.010 145 S CB -0.646 62.495 63.200 -0.098 0.000 0.891 145 S HN 0.538 nan 8.310 nan 0.000 0.442 146 S N 0.179 115.824 115.700 -0.091 0.000 2.365 146 S HA -0.195 4.321 4.470 0.078 0.000 0.225 146 S C 1.720 176.422 174.600 0.170 0.000 1.039 146 S CA 1.556 59.757 58.200 0.002 0.000 1.033 146 S CB -0.600 62.541 63.200 -0.099 0.000 0.887 146 S HN 0.578 nan 8.310 nan 0.000 0.447 147 Y N 2.178 122.504 120.300 0.044 0.000 2.070 147 Y HA -0.137 4.461 4.550 0.081 0.000 0.280 147 Y C 2.474 178.492 175.900 0.197 0.000 1.148 147 Y CA 1.616 59.791 58.100 0.125 0.000 1.125 147 Y CB -1.242 37.316 38.460 0.163 0.000 0.975 147 Y HN 0.275 nan 8.280 nan 0.000 0.492 148 A N -0.577 122.415 122.820 0.287 0.000 1.908 148 A HA -0.321 4.046 4.320 0.078 0.000 0.218 148 A C 2.114 179.752 177.584 0.090 0.000 1.181 148 A CA 2.121 54.291 52.037 0.222 0.000 0.627 148 A CB -1.525 17.561 19.000 0.143 0.000 0.818 148 A HN 0.789 nan 8.150 nan 0.000 0.445 149 H N 0.171 119.258 119.070 0.028 0.000 2.457 149 H HA -0.049 4.553 4.556 0.077 0.000 0.297 149 H C 1.724 177.052 175.328 -0.000 0.000 1.092 149 H CA 1.787 57.842 56.048 0.011 0.000 1.309 149 H CB -0.030 29.741 29.762 0.014 0.000 1.382 149 H HN 0.413 nan 8.280 nan 0.000 0.535 150 S N -0.190 115.498 115.700 -0.019 0.000 2.593 150 S HA 0.320 4.837 4.470 0.078 0.000 0.217 150 S C 0.744 175.269 174.600 -0.125 0.000 0.966 150 S CA 0.154 58.315 58.200 -0.065 0.000 0.914 150 S CB 0.144 63.353 63.200 0.016 0.000 0.776 150 S HN 0.606 nan 8.310 nan 0.000 0.523 151 A N 1.860 124.588 122.820 -0.153 0.000 2.425 151 A HA 0.436 4.802 4.320 0.078 0.000 0.249 151 A C 0.295 177.809 177.584 -0.117 0.000 1.084 151 A CA 0.003 51.947 52.037 -0.155 0.000 0.781 151 A CB 0.356 19.294 19.000 -0.104 0.000 1.019 151 A HN 0.371 nan 8.150 nan 0.000 0.490 152 E N 0.274 120.415 120.200 -0.097 0.000 2.369 152 E HA 0.548 4.945 4.350 0.078 0.000 0.270 152 E C 0.606 177.170 176.600 -0.061 0.000 0.909 152 E CA -0.137 56.221 56.400 -0.071 0.000 0.775 152 E CB 1.953 31.623 29.700 -0.050 0.000 1.270 152 E HN 1.398 nan 8.360 nan 0.000 0.445 153 G N 1.864 110.637 108.800 -0.046 0.000 2.566 153 G HA2 -0.319 3.687 3.960 0.078 0.000 0.280 153 G HA3 -0.319 3.687 3.960 0.078 0.000 0.280 153 G C -0.333 174.538 174.900 -0.048 0.000 1.225 153 G CA -0.066 45.016 45.100 -0.031 0.000 0.966 153 G HN 0.600 nan 8.290 nan 0.000 0.560 154 E N -0.653 119.535 120.200 -0.020 0.000 2.373 154 E HA 0.446 4.842 4.350 0.078 0.000 0.267 154 E C -0.206 176.386 176.600 -0.013 0.000 1.032 154 E CA -0.211 56.180 56.400 -0.014 0.000 0.889 154 E CB 1.711 31.424 29.700 0.022 0.000 0.984 154 E HN 0.405 nan 8.360 nan 0.000 0.425 155 V N 2.475 122.380 119.914 -0.015 0.000 2.823 155 V HA 0.332 4.498 4.120 0.078 0.000 0.312 155 V C -0.352 175.773 176.094 0.051 0.000 1.072 155 V CA -0.488 61.830 62.300 0.030 0.000 0.937 155 V CB 2.549 34.430 31.823 0.096 0.000 1.013 155 V HN 0.698 nan 8.190 nan 0.000 0.430 156 T N 3.811 118.380 114.554 0.026 0.000 2.863 156 T HA 0.553 4.950 4.350 0.078 0.000 0.285 156 T C -1.724 173.047 174.700 0.118 0.000 1.009 156 T CA -0.304 61.776 62.100 -0.033 0.000 0.989 156 T CB 1.290 69.965 68.868 -0.323 0.000 1.004 156 T HN 0.502 nan 8.240 nan 0.000 0.455 157 Y N 3.194 123.448 120.300 -0.078 0.000 2.346 157 Y HA 0.638 5.233 4.550 0.075 0.000 0.332 157 Y C -0.950 174.874 175.900 -0.127 0.000 0.985 157 Y CA -1.812 56.231 58.100 -0.095 0.000 1.112 157 Y CB 1.424 39.733 38.460 -0.251 0.000 1.170 157 Y HN 0.649 nan 8.280 nan 0.000 0.447 158 M N 8.443 127.968 119.600 -0.126 0.000 2.205 158 M HA 0.690 5.217 4.480 0.078 0.000 0.344 158 M C -1.476 174.580 176.300 -0.406 0.000 1.085 158 M CA -0.806 54.346 55.300 -0.246 0.000 1.001 158 M CB 0.692 33.237 32.600 -0.091 0.000 1.626 158 M HN 0.540 nan 8.290 nan 0.000 0.442 159 V N 0.994 120.644 119.914 -0.440 0.000 3.074 159 V HA 0.623 4.789 4.120 0.078 0.000 0.314 159 V C -1.027 174.956 176.094 -0.186 0.000 1.117 159 V CA -0.940 61.136 62.300 -0.373 0.000 1.014 159 V CB 1.925 33.454 31.823 -0.490 0.000 1.057 159 V HN 0.785 nan 8.190 nan 0.000 0.438 160 D N 1.886 122.231 120.400 -0.093 0.000 2.316 160 D HA 0.482 5.168 4.640 0.078 0.000 0.245 160 D C 0.851 177.140 176.300 -0.019 0.000 1.171 160 D CA 0.498 54.475 54.000 -0.038 0.000 0.856 160 D CB 1.434 42.240 40.800 0.010 0.000 1.090 160 D HN 0.962 nan 8.370 nan 0.000 0.476 161 G N 2.017 110.815 108.800 -0.003 0.000 3.337 161 G HA2 0.044 4.051 3.960 0.078 0.000 0.246 161 G HA3 0.044 4.051 3.960 0.078 0.000 0.246 161 G C 0.555 175.551 174.900 0.160 0.000 1.131 161 G CA -0.328 44.823 45.100 0.085 0.000 0.773 161 G HN 0.388 nan 8.290 nan 0.000 0.544 162 S N -0.235 115.526 115.700 0.102 0.000 2.741 162 S HA 0.183 4.700 4.470 0.078 0.000 0.247 162 S C 0.065 174.689 174.600 0.039 0.000 1.050 162 S CA -0.621 57.623 58.200 0.073 0.000 1.025 162 S CB 0.053 63.294 63.200 0.068 0.000 0.897 162 S HN 0.492 nan 8.310 nan 0.000 0.508 163 N N 2.555 121.278 118.700 0.037 0.000 2.558 163 N HA 0.238 5.024 4.740 0.078 0.000 0.242 163 N C -1.806 173.719 175.510 0.025 0.000 0.979 163 N CA -2.196 50.870 53.050 0.027 0.000 0.931 163 N CB 1.360 39.864 38.487 0.028 0.000 1.122 163 N HN -0.053 nan 8.380 nan 0.000 0.508 164 P HA -0.185 nan 4.420 nan 0.000 0.218 164 P C 0.361 177.670 177.300 0.016 0.000 1.146 164 P CA 1.359 64.468 63.100 0.016 0.000 0.813 164 P CB 0.348 32.054 31.700 0.010 0.000 0.778 165 K N -0.802 119.608 120.400 0.016 0.000 2.356 165 K HA 0.157 4.524 4.320 0.078 0.000 0.195 165 K C 0.216 176.827 176.600 0.018 0.000 1.037 165 K CA 0.338 56.633 56.287 0.015 0.000 1.014 165 K CB 0.546 33.053 32.500 0.012 0.000 0.815 165 K HN 0.020 nan 8.250 nan 0.000 0.507 166 V N 3.783 123.710 119.914 0.021 0.000 2.419 166 V HA 0.194 4.360 4.120 0.078 0.000 0.287 166 V C -2.460 173.651 176.094 0.028 0.000 1.017 166 V CA -2.128 60.186 62.300 0.023 0.000 0.844 166 V CB 1.338 33.178 31.823 0.028 0.000 1.011 166 V HN 0.046 nan 8.190 nan 0.000 0.429 167 P HA 0.107 nan 4.420 nan 0.000 0.267 167 P C 0.906 178.237 177.300 0.051 0.000 1.200 167 P CA 0.230 63.356 63.100 0.042 0.000 0.772 167 P CB 1.276 33.002 31.700 0.043 0.000 0.855 168 A N 3.228 126.088 122.820 0.068 0.000 1.884 168 A HA -0.207 4.159 4.320 0.078 0.000 0.219 168 A C 0.989 178.650 177.584 0.129 0.000 1.197 168 A CA 1.606 53.676 52.037 0.054 0.000 0.637 168 A CB -1.399 17.630 19.000 0.048 0.000 0.827 168 A HN 0.701 nan 8.150 nan 0.000 0.450 169 Y N -0.070 120.296 120.300 0.110 0.000 2.360 169 Y HA 0.640 5.236 4.550 0.076 0.000 0.337 169 Y C -0.140 175.863 175.900 0.173 0.000 1.039 169 Y CA -1.324 56.904 58.100 0.213 0.000 1.109 169 Y CB 1.008 39.624 38.460 0.261 0.000 1.201 169 Y HN 0.243 nan 8.280 nan 0.000 0.458 170 R N 6.333 126.272 120.500 -0.935 0.000 2.564 170 R HA 0.266 4.653 4.340 0.078 0.000 0.284 170 R C -2.443 173.351 176.300 -0.844 0.000 1.031 170 R CA -1.882 53.795 56.100 -0.704 0.000 0.904 170 R CB 1.976 32.132 30.300 -0.239 0.000 1.199 170 R HN 0.431 nan 8.270 nan 0.000 0.443 171 P HA -0.192 nan 4.420 nan 0.000 0.218 171 P C 0.206 177.398 177.300 -0.179 0.000 1.146 171 P CA 1.371 64.337 63.100 -0.223 0.000 0.813 171 P CB 0.200 31.856 31.700 -0.074 0.000 0.778 172 D N -1.665 118.638 120.400 -0.162 0.000 2.772 172 D HA 0.050 4.737 4.640 0.078 0.000 0.272 172 D C -0.243 176.041 176.300 -0.027 0.000 1.314 172 D CA -0.297 53.636 54.000 -0.113 0.000 0.835 172 D CB -0.248 40.506 40.800 -0.077 0.000 1.080 172 D HN 0.068 nan 8.370 nan 0.000 0.482 173 S N -1.106 114.595 115.700 0.002 0.000 2.672 173 S HA 0.337 4.854 4.470 0.078 0.000 0.276 173 S C 0.907 175.638 174.600 0.219 0.000 1.207 173 S CA -0.662 57.633 58.200 0.158 0.000 1.002 173 S CB 0.658 63.961 63.200 0.171 0.000 0.998 173 S HN -0.066 nan 8.310 nan 0.000 0.542 174 F N 0.215 120.218 119.950 0.088 0.000 2.202 174 F HA -0.002 4.573 4.527 0.081 0.000 0.301 174 F C 1.778 177.638 175.800 0.101 0.000 1.082 174 F CA 0.625 58.727 58.000 0.170 0.000 1.313 174 F CB -0.831 38.308 39.000 0.233 0.000 1.024 174 F HN 0.749 nan 8.300 nan 0.000 0.495 175 F N 0.485 120.501 119.950 0.111 0.000 2.084 175 F HA -0.019 4.555 4.527 0.077 0.000 0.296 175 F C 2.454 178.182 175.800 -0.120 0.000 1.111 175 F CA 1.832 59.777 58.000 -0.092 0.000 1.224 175 F CB -1.039 37.855 39.000 -0.178 0.000 0.991 175 F HN -0.094 nan 8.300 nan 0.000 0.471 176 G N -0.096 108.677 108.800 -0.045 0.000 2.443 176 G HA2 -0.185 3.822 3.960 0.078 0.000 0.219 176 G HA3 -0.185 3.822 3.960 0.078 0.000 0.219 176 G C 1.680 176.417 174.900 -0.272 0.000 1.131 176 G CA 0.664 45.690 45.100 -0.124 0.000 0.775 176 G HN 0.357 nan 8.290 nan 0.000 0.547 177 K N -1.134 119.035 120.400 -0.385 0.000 2.128 177 K HA 0.116 4.482 4.320 0.078 0.000 0.202 177 K C 1.682 177.828 176.600 -0.756 0.000 1.050 177 K CA 0.853 56.731 56.287 -0.682 0.000 0.966 177 K CB 0.070 31.892 32.500 -1.131 0.000 0.759 177 K HN 0.459 nan 8.250 nan 0.000 0.454 178 Y N 0.077 120.238 120.300 -0.231 0.000 2.512 178 Y HA 0.207 4.803 4.550 0.078 0.000 0.268 178 Y C 1.658 177.423 175.900 -0.226 0.000 1.102 178 Y CA -0.283 57.694 58.100 -0.204 0.000 1.261 178 Y CB 0.358 38.712 38.460 -0.176 0.000 1.250 178 Y HN -0.026 nan 8.280 nan 0.000 0.506 179 E N 0.410 120.478 120.200 -0.219 0.000 2.035 179 E HA -0.084 4.313 4.350 0.078 0.000 0.191 179 E C 1.806 177.960 176.600 -0.744 0.000 0.966 179 E CA 0.818 56.935 56.400 -0.470 0.000 0.823 179 E CB -0.311 29.039 29.700 -0.583 0.000 0.791 179 E HN 0.138 nan 8.360 nan 0.000 0.459 180 L N 1.863 122.348 121.223 -1.229 0.000 2.021 180 L HA -0.143 4.243 4.340 0.078 0.000 0.215 180 L C -1.046 175.593 176.870 -0.386 0.000 1.074 180 L CA 2.161 56.457 54.840 -0.907 0.000 0.760 180 L CB -1.104 40.317 42.059 -1.063 0.000 0.889 180 L HN 0.055 nan 8.230 nan 0.000 0.433 181 P HA -0.063 nan 4.420 nan 0.000 0.225 181 P C 0.647 177.896 177.300 -0.085 0.000 1.148 181 P CA 1.164 64.168 63.100 -0.159 0.000 0.779 181 P CB -0.062 31.543 31.700 -0.159 0.000 0.780 182 N N -1.167 117.477 118.700 -0.093 0.000 2.236 182 N HA 0.106 4.893 4.740 0.078 0.000 0.196 182 N C 0.194 175.719 175.510 0.025 0.000 1.114 182 N CA 0.022 53.078 53.050 0.009 0.000 0.859 182 N CB 0.151 38.666 38.487 0.046 0.000 0.982 182 N HN 0.220 nan 8.380 nan 0.000 0.493 183 L N 1.980 123.190 121.223 -0.021 0.000 2.462 183 L HA 0.045 4.431 4.340 0.078 0.000 0.272 183 L C 1.342 178.285 176.870 0.122 0.000 1.166 183 L CA 0.069 54.909 54.840 -0.001 0.000 0.880 183 L CB 0.178 42.198 42.059 -0.065 0.000 1.142 183 L HN 0.094 nan 8.230 nan 0.000 0.473 184 T N -1.003 113.569 114.554 0.030 0.000 2.788 184 T HA 0.076 4.472 4.350 0.078 0.000 0.280 184 T C 1.185 175.998 174.700 0.187 0.000 0.984 184 T CA -0.603 61.527 62.100 0.050 0.000 0.972 184 T CB 0.687 69.483 68.868 -0.121 0.000 1.039 184 T HN 0.679 nan 8.240 nan 0.000 0.530 185 N N 0.037 118.827 118.700 0.150 0.000 2.609 185 N HA -0.089 4.698 4.740 0.078 0.000 0.190 185 N C 1.074 176.678 175.510 0.157 0.000 1.157 185 N CA 0.549 53.717 53.050 0.198 0.000 0.918 185 N CB -0.385 38.166 38.487 0.106 0.000 0.978 185 N HN 0.685 nan 8.380 nan 0.000 0.448 186 K N -0.067 120.376 120.400 0.072 0.000 2.366 186 K HA 0.120 4.487 4.320 0.078 0.000 0.198 186 K C 0.025 176.630 176.600 0.008 0.000 1.044 186 K CA 0.132 56.433 56.287 0.022 0.000 0.973 186 K CB 0.423 32.904 32.500 -0.032 0.000 0.767 186 K HN 0.015 nan 8.250 nan 0.000 0.475 187 V N 1.300 121.209 119.914 -0.008 0.000 2.583 187 V HA -0.015 4.151 4.120 0.078 0.000 0.287 187 V C 1.043 177.094 176.094 -0.072 0.000 1.051 187 V CA 0.284 62.471 62.300 -0.188 0.000 1.010 187 V CB 1.542 33.018 31.823 -0.577 0.000 0.988 187 V HN 0.221 nan 8.190 nan 0.000 0.478 188 T N 4.105 118.620 114.554 -0.065 0.000 2.988 188 T HA 0.161 4.558 4.350 0.078 0.000 0.240 188 T C 0.744 175.501 174.700 0.096 0.000 1.014 188 T CA 0.530 62.673 62.100 0.072 0.000 1.155 188 T CB 0.165 69.059 68.868 0.043 0.000 0.872 188 T HN 0.602 nan 8.240 nan 0.000 0.440 189 R N 0.116 120.602 120.500 -0.024 0.000 2.799 189 R HA 0.622 5.008 4.340 0.078 0.000 0.270 189 R C -2.334 173.933 176.300 -0.055 0.000 1.010 189 R CA -0.498 55.619 56.100 0.027 0.000 0.916 189 R CB 1.866 32.195 30.300 0.048 0.000 1.228 189 R HN -0.010 nan 8.270 nan 0.000 0.469 190 V N 3.353 123.269 119.914 0.004 0.000 2.380 190 V HA 0.349 4.515 4.120 0.078 0.000 0.286 190 V C -0.810 175.196 176.094 -0.147 0.000 1.015 190 V CA -0.782 61.507 62.300 -0.018 0.000 0.834 190 V CB 1.484 33.367 31.823 0.100 0.000 1.009 190 V HN 0.655 nan 8.190 nan 0.000 0.428 191 K N 3.995 124.323 120.400 -0.119 0.000 2.211 191 K HA 0.683 5.049 4.320 0.078 0.000 0.275 191 K C -0.783 175.702 176.600 -0.191 0.000 1.024 191 K CA -0.557 55.615 56.287 -0.191 0.000 0.887 191 K CB 2.238 34.691 32.500 -0.079 0.000 1.084 191 K HN 0.392 nan 8.250 nan 0.000 0.463 192 V N 4.781 124.505 119.914 -0.316 0.000 2.532 192 V HA 0.419 4.585 4.120 0.078 0.000 0.295 192 V C -0.043 175.932 176.094 -0.198 0.000 1.041 192 V CA -0.801 61.365 62.300 -0.223 0.000 0.926 192 V CB 1.436 33.118 31.823 -0.235 0.000 0.992 192 V HN 0.649 nan 8.190 nan 0.000 0.457 193 I N 4.260 124.707 120.570 -0.204 0.000 2.411 193 I HA 0.377 4.594 4.170 0.078 0.000 0.284 193 I C -0.635 175.329 176.117 -0.256 0.000 1.012 193 I CA -0.650 60.524 61.300 -0.211 0.000 1.119 193 I CB 1.949 39.825 38.000 -0.207 0.000 1.261 193 I HN 0.272 nan 8.210 nan 0.000 0.448 194 V N 7.139 126.894 119.914 -0.265 0.000 2.432 194 V HA 0.311 4.478 4.120 0.078 0.000 0.275 194 V C -0.030 175.820 176.094 -0.407 0.000 1.043 194 V CA -0.531 61.577 62.300 -0.320 0.000 0.925 194 V CB 1.795 33.419 31.823 -0.331 0.000 0.985 194 V HN 0.489 nan 8.190 nan 0.000 0.466 195 L N 5.166 126.194 121.223 -0.326 0.000 2.282 195 L HA 0.532 4.919 4.340 0.078 0.000 0.288 195 L C -0.444 176.305 176.870 -0.202 0.000 1.033 195 L CA -0.304 54.380 54.840 -0.260 0.000 0.807 195 L CB 0.593 42.556 42.059 -0.159 0.000 1.209 195 L HN 0.617 nan 8.230 nan 0.000 0.423 196 H N 5.682 124.710 119.070 -0.069 0.000 2.680 196 H HA 0.319 4.922 4.556 0.078 0.000 0.260 196 H C -0.252 175.048 175.328 -0.047 0.000 1.328 196 H CA -0.530 55.487 56.048 -0.051 0.000 1.269 196 H CB 0.278 30.010 29.762 -0.050 0.000 1.446 196 H HN 0.561 nan 8.280 nan 0.000 0.527 197 R N 1.759 122.304 120.500 0.074 0.000 2.538 197 R HA -0.017 4.369 4.340 0.078 0.000 0.273 197 R C 0.314 176.630 176.300 0.026 0.000 0.967 197 R CA 0.051 56.170 56.100 0.031 0.000 1.101 197 R CB 0.565 30.878 30.300 0.021 0.000 0.908 197 R HN 0.433 nan 8.270 nan 0.000 0.411 198 L N 2.020 123.249 121.223 0.011 0.000 2.490 198 L HA 0.043 4.429 4.340 0.078 0.000 0.274 198 L C 1.453 178.323 176.870 -0.000 0.000 1.201 198 L CA 0.665 55.508 54.840 0.004 0.000 0.869 198 L CB 0.388 42.448 42.059 0.001 0.000 1.123 198 L HN 1.012 nan 8.230 nan 0.000 0.484 199 G N 1.696 110.492 108.800 -0.006 0.000 2.273 199 G HA2 -0.213 3.794 3.960 0.078 0.000 0.280 199 G HA3 -0.213 3.794 3.960 0.078 0.000 0.280 199 G C -0.031 174.862 174.900 -0.011 0.000 1.047 199 G CA -0.137 44.957 45.100 -0.009 0.000 0.869 199 G HN 0.632 nan 8.290 nan 0.000 0.502 200 E N -0.539 119.652 120.200 -0.015 0.000 2.272 200 E HA 0.334 4.731 4.350 0.078 0.000 0.269 200 E C 0.078 176.657 176.600 -0.034 0.000 0.877 200 E CA -1.105 55.286 56.400 -0.015 0.000 0.755 200 E CB 1.748 31.448 29.700 -0.001 0.000 1.192 200 E HN 0.351 nan 8.360 nan 0.000 0.422 201 K N 2.789 123.170 120.400 -0.033 0.000 2.484 201 K HA 0.063 4.430 4.320 0.078 0.000 0.280 201 K C -0.008 176.550 176.600 -0.070 0.000 1.013 201 K CA -0.014 56.243 56.287 -0.050 0.000 1.029 201 K CB 0.235 32.715 32.500 -0.033 0.000 0.902 201 K HN 0.458 nan 8.250 nan 0.000 0.481 202 I N 6.381 126.870 120.570 -0.136 0.000 2.556 202 I HA -0.099 4.117 4.170 0.078 0.000 0.284 202 I C 0.968 177.028 176.117 -0.095 0.000 1.114 202 I CA -0.298 60.868 61.300 -0.223 0.000 1.418 202 I CB 0.585 38.325 38.000 -0.435 0.000 1.394 202 I HN 0.713 nan 8.210 nan 0.000 0.552 203 I N 3.669 124.228 120.570 -0.018 0.000 3.194 203 I HA 0.177 4.393 4.170 0.078 0.000 0.271 203 I C 0.932 177.078 176.117 0.048 0.000 1.150 203 I CA 0.921 62.231 61.300 0.017 0.000 1.440 203 I CB -0.422 37.597 38.000 0.032 0.000 1.276 203 I HN 0.490 nan 8.210 nan 0.000 0.457 204 E N 1.751 122.014 120.200 0.104 0.000 2.207 204 E HA 0.531 4.927 4.350 0.078 0.000 0.270 204 E C -0.673 176.038 176.600 0.186 0.000 0.927 204 E CA -0.374 56.097 56.400 0.118 0.000 0.799 204 E CB 2.962 32.723 29.700 0.102 0.000 1.172 204 E HN 0.076 nan 8.360 nan 0.000 0.404 205 K N 0.446 120.925 120.400 0.133 0.000 2.508 205 K HA 0.380 4.747 4.320 0.078 0.000 0.260 205 K C -0.875 175.789 176.600 0.106 0.000 0.949 205 K CA -0.709 55.663 56.287 0.141 0.000 0.834 205 K CB 1.915 34.476 32.500 0.101 0.000 1.365 205 K HN 0.517 nan 8.250 nan 0.000 0.437 206 c N 0.888 119.549 118.600 0.102 0.000 2.665 206 c HA 0.214 4.831 4.570 0.078 0.000 0.416 206 c C 1.721 175.871 174.090 0.099 0.000 1.305 206 c CA 1.391 57.789 56.329 0.115 0.000 1.903 206 c CB -0.611 41.966 42.510 0.112 0.000 2.704 206 c HN 1.099 nan 8.230 nan 0.000 0.629 207 G N 1.264 110.126 108.800 0.103 0.000 2.175 207 G HA2 0.072 4.078 3.960 0.078 0.000 0.265 207 G HA3 0.072 4.078 3.960 0.078 0.000 0.265 207 G C -0.019 174.904 174.900 0.038 0.000 0.979 207 G CA 0.549 45.681 45.100 0.052 0.000 0.663 207 G HN 1.601 nan 8.290 nan 0.000 0.533 208 A N -1.626 121.226 122.820 0.054 0.000 2.479 208 A HA 1.042 5.408 4.320 0.078 0.000 0.296 208 A C 1.469 179.089 177.584 0.059 0.000 1.121 208 A CA 1.069 53.135 52.037 0.047 0.000 0.743 208 A CB 0.907 19.935 19.000 0.047 0.000 1.323 208 A HN 2.152 nan 8.150 nan 0.000 0.415 209 G N 0.770 109.601 108.800 0.053 0.000 2.652 209 G HA2 -0.258 3.748 3.960 0.078 0.000 0.318 209 G HA3 -0.258 3.748 3.960 0.078 0.000 0.318 209 G C 1.491 176.446 174.900 0.091 0.000 1.295 209 G CA 1.980 47.119 45.100 0.066 0.000 0.999 209 G HN 2.286 nan 8.290 nan 0.000 0.548 210 S N -0.667 115.108 115.700 0.126 0.000 2.423 210 S HA 0.041 4.558 4.470 0.078 0.000 0.231 210 S C 2.343 177.072 174.600 0.215 0.000 1.014 210 S CA 1.887 60.212 58.200 0.208 0.000 0.965 210 S CB -0.092 63.257 63.200 0.248 0.000 0.785 210 S HN 0.583 nan 8.310 nan 0.000 0.495 211 L N 1.512 122.834 121.223 0.165 0.000 2.093 211 L HA 0.121 4.508 4.340 0.078 0.000 0.208 211 L C 2.472 179.387 176.870 0.074 0.000 1.085 211 L CA 1.191 56.130 54.840 0.165 0.000 0.755 211 L CB -1.515 40.642 42.059 0.163 0.000 0.904 211 L HN 0.405 nan 8.230 nan 0.000 0.435 212 L N -0.474 120.771 121.223 0.038 0.000 2.093 212 L HA -0.184 4.202 4.340 0.078 0.000 0.208 212 L C 1.976 178.801 176.870 -0.074 0.000 1.085 212 L CA 1.774 56.593 54.840 -0.035 0.000 0.755 212 L CB -0.599 41.457 42.059 -0.004 0.000 0.904 212 L HN 0.287 nan 8.230 nan 0.000 0.435 213 D N 0.105 120.500 120.400 -0.008 0.000 2.117 213 D HA -0.189 4.497 4.640 0.078 0.000 0.198 213 D C 2.182 178.411 176.300 -0.118 0.000 0.982 213 D CA 1.048 55.040 54.000 -0.013 0.000 0.828 213 D CB -0.085 40.776 40.800 0.102 0.000 0.967 213 D HN 0.286 nan 8.370 nan 0.000 0.464 214 L N 1.571 122.695 121.223 -0.164 0.000 2.046 214 L HA -0.164 4.223 4.340 0.078 0.000 0.208 214 L C 2.202 178.911 176.870 -0.268 0.000 1.077 214 L CA 1.841 56.489 54.840 -0.321 0.000 0.747 214 L CB -0.676 41.276 42.059 -0.178 0.000 0.896 214 L HN -0.023 nan 8.230 nan 0.000 0.432 215 E N -0.359 119.550 120.200 -0.485 0.000 2.070 215 E HA -0.303 4.094 4.350 0.078 0.000 0.197 215 E C 2.123 178.424 176.600 -0.498 0.000 1.004 215 E CA 1.904 57.668 56.400 -1.060 0.000 0.805 215 E CB -0.094 28.935 29.700 -1.119 0.000 0.744 215 E HN 0.561 nan 8.360 nan 0.000 0.451 216 K N 0.055 120.275 120.400 -0.299 0.000 2.026 216 K HA -0.169 4.198 4.320 0.078 0.000 0.208 216 K C 2.236 178.747 176.600 -0.149 0.000 1.048 216 K CA 1.236 57.415 56.287 -0.180 0.000 0.929 216 K CB -0.321 32.106 32.500 -0.121 0.000 0.713 216 K HN 0.131 nan 8.250 nan 0.000 0.439 217 L N 1.220 122.352 121.223 -0.152 0.000 2.081 217 L HA -0.180 4.206 4.340 0.078 0.000 0.212 217 L C 2.017 178.829 176.870 -0.096 0.000 1.080 217 L CA 1.561 56.323 54.840 -0.129 0.000 0.754 217 L CB -0.363 41.595 42.059 -0.168 0.000 0.893 217 L HN -0.040 nan 8.230 nan 0.000 0.433 218 V N -0.586 119.298 119.914 -0.049 0.000 2.283 218 V HA -0.258 3.908 4.120 0.078 0.000 0.243 218 V C 2.509 178.637 176.094 0.057 0.000 1.039 218 V CA 1.846 64.215 62.300 0.116 0.000 1.016 218 V CB -0.553 31.471 31.823 0.335 0.000 0.650 218 V HN 0.421 nan 8.190 nan 0.000 0.449 219 K N 0.239 120.639 120.400 -0.000 0.000 2.211 219 K HA -0.147 4.219 4.320 0.078 0.000 0.204 219 K C 2.237 178.801 176.600 -0.060 0.000 1.047 219 K CA 1.334 57.625 56.287 0.007 0.000 0.935 219 K CB -0.373 32.116 32.500 -0.019 0.000 0.728 219 K HN 0.490 nan 8.250 nan 0.000 0.452 220 A N 2.063 124.805 122.820 -0.129 0.000 1.877 220 A HA -0.176 4.190 4.320 0.078 0.000 0.216 220 A C 1.646 178.966 177.584 -0.440 0.000 1.186 220 A CA 1.404 53.310 52.037 -0.217 0.000 0.620 220 A CB -0.248 18.646 19.000 -0.176 0.000 0.822 220 A HN 0.187 nan 8.150 nan 0.000 0.443 221 K N -0.911 119.237 120.400 -0.420 0.000 2.589 221 K HA 0.001 4.368 4.320 0.078 0.000 0.192 221 K C -0.666 175.365 176.600 -0.947 0.000 1.029 221 K CA 0.654 56.538 56.287 -0.672 0.000 1.031 221 K CB -0.438 31.730 32.500 -0.554 0.000 0.821 221 K HN 0.769 nan 8.250 nan 0.000 0.502 222 H N -1.259 117.514 119.070 -0.495 0.000 2.882 222 H HA -0.147 4.456 4.556 0.077 0.000 0.314 222 H C -0.875 174.264 175.328 -0.315 0.000 1.270 222 H CA -0.242 55.593 56.048 -0.354 0.000 1.165 222 H CB -1.675 27.914 29.762 -0.288 0.000 1.436 222 H HN 0.043 nan 8.280 nan 0.000 0.431 223 F N -0.118 119.913 119.950 0.135 0.000 2.579 223 F HA 0.705 5.280 4.527 0.080 0.000 0.324 223 F C 0.693 176.572 175.800 0.133 0.000 1.058 223 F CA -0.471 57.599 58.000 0.115 0.000 0.944 223 F CB 1.081 40.144 39.000 0.104 0.000 1.245 223 F HN 0.185 nan 8.300 nan 0.000 0.477 224 A N 1.513 124.531 122.820 0.331 0.000 2.296 224 A HA 0.637 5.004 4.320 0.078 0.000 0.264 224 A C -1.466 176.309 177.584 0.317 0.000 1.097 224 A CA -0.156 52.030 52.037 0.248 0.000 0.811 224 A CB 0.292 19.392 19.000 0.167 0.000 1.072 224 A HN 0.689 nan 8.150 nan 0.000 0.495 225 F N 0.131 120.140 119.950 0.099 0.000 2.581 225 F HA 0.531 5.106 4.527 0.079 0.000 0.311 225 F C -1.378 174.460 175.800 0.064 0.000 1.113 225 F CA -0.658 57.394 58.000 0.087 0.000 0.935 225 F CB 1.849 40.898 39.000 0.081 0.000 1.232 225 F HN 0.570 nan 8.300 nan 0.000 0.445 226 D N 3.699 123.812 120.400 -0.478 0.000 2.477 226 D HA 0.563 5.250 4.640 0.078 0.000 0.234 226 D C -1.560 174.419 176.300 -0.535 0.000 1.048 226 D CA -0.093 53.739 54.000 -0.279 0.000 0.959 226 D CB 2.289 42.998 40.800 -0.151 0.000 1.408 226 D HN 0.707 nan 8.370 nan 0.000 0.496 227 c N 1.031 119.511 118.600 -0.201 0.000 3.046 227 c HA 0.645 5.261 4.570 0.078 0.000 0.388 227 c C -1.763 172.289 174.090 -0.064 0.000 1.041 227 c CA -0.330 55.907 56.329 -0.154 0.000 1.241 227 c CB 0.191 42.713 42.510 0.020 0.000 1.638 227 c HN 0.466 nan 8.230 nan 0.000 0.539 228 V N 2.583 122.443 119.914 -0.090 0.000 2.971 228 V HA 0.742 4.909 4.120 0.078 0.000 0.309 228 V C -0.964 175.058 176.094 -0.121 0.000 1.130 228 V CA -0.535 61.720 62.300 -0.075 0.000 0.964 228 V CB 1.903 33.684 31.823 -0.070 0.000 1.029 228 V HN 0.868 nan 8.190 nan 0.000 0.427 229 E N 2.187 122.323 120.200 -0.107 0.000 2.151 229 E HA 0.462 4.859 4.350 0.078 0.000 0.275 229 E C -0.766 175.741 176.600 -0.156 0.000 0.936 229 E CA -0.880 55.407 56.400 -0.189 0.000 0.777 229 E CB 1.008 30.667 29.700 -0.068 0.000 1.108 229 E HN 0.794 nan 8.360 nan 0.000 0.401 230 N N 2.665 121.230 118.700 -0.225 0.000 2.669 230 N HA -0.123 4.663 4.740 0.078 0.000 0.266 230 N C -2.499 172.912 175.510 -0.165 0.000 1.024 230 N CA 0.373 53.315 53.050 -0.179 0.000 0.766 230 N CB -1.059 37.365 38.487 -0.105 0.000 0.898 230 N HN 0.429 nan 8.380 nan 0.000 0.548 231 P HA -0.018 nan 4.420 nan 0.000 0.268 231 P C 0.854 178.061 177.300 -0.154 0.000 1.205 231 P CA -0.009 63.014 63.100 -0.127 0.000 0.771 231 P CB 0.787 32.427 31.700 -0.100 0.000 0.858 232 R N 2.499 122.915 120.500 -0.139 0.000 2.113 232 R HA -0.225 4.162 4.340 0.078 0.000 0.244 232 R C 2.219 178.453 176.300 -0.109 0.000 1.142 232 R CA 2.149 58.104 56.100 -0.240 0.000 0.953 232 R CB -1.268 28.934 30.300 -0.163 0.000 0.860 232 R HN 0.572 nan 8.270 nan 0.000 0.438 233 A N 0.762 123.635 122.820 0.089 0.000 1.892 233 A HA -0.169 4.198 4.320 0.078 0.000 0.218 233 A C 2.434 180.100 177.584 0.136 0.000 1.188 233 A CA 1.911 54.096 52.037 0.246 0.000 0.631 233 A CB -0.627 18.588 19.000 0.359 0.000 0.822 233 A HN 0.158 nan 8.150 nan 0.000 0.447 234 V N -0.339 119.486 119.914 -0.149 0.000 2.379 234 V HA -0.184 3.982 4.120 0.078 0.000 0.245 234 V C 2.465 178.470 176.094 -0.147 0.000 1.044 234 V CA 1.725 63.848 62.300 -0.294 0.000 1.036 234 V CB -0.803 30.688 31.823 -0.554 0.000 0.664 234 V HN 0.624 nan 8.190 nan 0.000 0.453 235 L N -0.021 121.086 121.223 -0.194 0.000 2.013 235 L HA -0.189 4.198 4.340 0.078 0.000 0.212 235 L C 2.201 179.003 176.870 -0.114 0.000 1.073 235 L CA 2.244 56.960 54.840 -0.206 0.000 0.753 235 L CB -0.948 40.902 42.059 -0.348 0.000 0.890 235 L HN 0.243 nan 8.230 nan 0.000 0.432 236 F N -0.937 119.004 119.950 -0.014 0.000 2.161 236 F HA -0.202 4.370 4.527 0.075 0.000 0.300 236 F C 2.263 178.067 175.800 0.007 0.000 1.089 236 F CA 1.194 59.196 58.000 0.003 0.000 1.282 236 F CB -0.971 38.039 39.000 0.017 0.000 1.010 236 F HN 0.127 nan 8.300 nan 0.000 0.485 237 L N -0.395 120.941 121.223 0.189 0.000 2.046 237 L HA -0.176 4.211 4.340 0.078 0.000 0.208 237 L C 2.257 179.170 176.870 0.073 0.000 1.077 237 L CA 1.550 56.463 54.840 0.121 0.000 0.747 237 L CB -0.918 41.204 42.059 0.105 0.000 0.896 237 L HN 0.089 nan 8.230 nan 0.000 0.432 238 L N -2.146 119.098 121.223 0.036 0.000 2.046 238 L HA -0.277 4.110 4.340 0.078 0.000 0.208 238 L C 2.590 179.482 176.870 0.036 0.000 1.077 238 L CA 1.140 55.990 54.840 0.017 0.000 0.747 238 L CB -0.912 41.138 42.059 -0.015 0.000 0.896 238 L HN 0.316 nan 8.230 nan 0.000 0.432 239 c N -1.052 117.585 118.600 0.061 0.000 2.422 239 c HA -0.169 4.448 4.570 0.078 0.000 0.279 239 c C 3.327 177.462 174.090 0.075 0.000 1.305 239 c CA 1.231 57.607 56.329 0.078 0.000 1.757 239 c CB -0.725 41.869 42.510 0.140 0.000 1.962 239 c HN 0.562 nan 8.230 nan 0.000 0.499 240 S N 0.499 116.248 115.700 0.082 0.000 2.370 240 S HA -0.192 4.325 4.470 0.078 0.000 0.226 240 S C 1.462 176.085 174.600 0.038 0.000 1.033 240 S CA 1.760 59.994 58.200 0.057 0.000 1.011 240 S CB -0.390 62.843 63.200 0.056 0.000 0.852 240 S HN 0.596 nan 8.310 nan 0.000 0.457 241 D N 0.743 121.163 120.400 0.034 0.000 2.355 241 D HA 0.052 4.738 4.640 0.078 0.000 0.218 241 D C 0.547 176.858 176.300 0.019 0.000 1.004 241 D CA 0.428 54.442 54.000 0.023 0.000 0.880 241 D CB -0.177 40.634 40.800 0.019 0.000 0.911 241 D HN 0.536 nan 8.370 nan 0.000 0.528 242 N N 0.097 118.811 118.700 0.023 0.000 2.824 242 N HA 0.075 4.861 4.740 0.078 0.000 0.224 242 N C -2.453 173.072 175.510 0.026 0.000 1.418 242 N CA -1.120 51.942 53.050 0.019 0.000 0.743 242 N CB 1.417 39.913 38.487 0.014 0.000 1.395 242 N HN -0.298 nan 8.380 nan 0.000 0.548 243 P HA -0.027 nan 4.420 nan 0.000 0.217 243 P C 0.631 177.948 177.300 0.028 0.000 1.150 243 P CA 1.151 64.271 63.100 0.034 0.000 0.832 243 P CB 0.270 31.986 31.700 0.027 0.000 0.787 244 N N -0.453 118.258 118.700 0.019 0.000 2.396 244 N HA 0.033 4.820 4.740 0.078 0.000 0.180 244 N C 0.568 176.086 175.510 0.014 0.000 1.028 244 N CA 0.403 53.462 53.050 0.015 0.000 0.893 244 N CB -0.887 37.607 38.487 0.010 0.000 0.967 244 N HN 0.052 nan 8.380 nan 0.000 0.440 245 A N 0.992 123.820 122.820 0.014 0.000 2.616 245 A HA -0.135 4.231 4.320 0.078 0.000 0.234 245 A C 1.657 179.246 177.584 0.008 0.000 1.024 245 A CA 0.070 52.112 52.037 0.009 0.000 0.758 245 A CB 0.233 19.238 19.000 0.009 0.000 0.939 245 A HN 0.147 nan 8.150 nan 0.000 0.510 246 R N 1.367 121.868 120.500 0.002 0.000 2.105 246 R HA -0.147 4.240 4.340 0.078 0.000 0.239 246 R C 1.193 177.492 176.300 -0.002 0.000 1.135 246 R CA 2.215 58.315 56.100 0.000 0.000 0.967 246 R CB -0.436 29.862 30.300 -0.005 0.000 0.861 246 R HN 0.895 nan 8.270 nan 0.000 0.442 247 E N -1.476 118.720 120.200 -0.008 0.000 2.516 247 E HA -0.054 4.343 4.350 0.078 0.000 0.199 247 E C 1.237 177.826 176.600 -0.018 0.000 1.069 247 E CA 0.523 56.913 56.400 -0.018 0.000 0.876 247 E CB -0.074 29.610 29.700 -0.026 0.000 0.843 247 E HN 0.275 nan 8.360 nan 0.000 0.530 248 c N 0.722 119.326 118.600 0.006 0.000 3.038 248 c HA 0.248 4.864 4.570 0.078 0.000 0.279 248 c C 0.527 174.648 174.090 0.052 0.000 1.276 248 c CA -0.767 55.583 56.329 0.035 0.000 1.697 248 c CB -0.811 41.732 42.510 0.055 0.000 2.032 248 c HN 0.243 nan 8.230 nan 0.000 0.636 249 R N 1.564 122.083 120.500 0.032 0.000 2.504 249 R HA 0.198 4.585 4.340 0.078 0.000 0.291 249 R C -0.500 175.829 176.300 0.049 0.000 0.974 249 R CA 0.473 56.594 56.100 0.034 0.000 1.077 249 R CB 0.240 30.552 30.300 0.020 0.000 0.926 249 R HN 0.455 nan 8.270 nan 0.000 0.407 250 L N 2.951 124.206 121.223 0.053 0.000 2.349 250 L HA 0.230 4.617 4.340 0.078 0.000 0.275 250 L C 1.115 178.012 176.870 0.045 0.000 1.115 250 L CA -0.347 54.530 54.840 0.062 0.000 0.820 250 L CB 1.095 43.186 42.059 0.053 0.000 1.135 250 L HN 0.740 nan 8.230 nan 0.000 0.445 251 A N 0.000 122.849 122.820 0.049 0.000 2.254 251 A HA 0.000 4.367 4.320 0.078 0.000 0.244 251 A CA 0.000 52.058 52.037 0.035 0.000 0.836 251 A CB 0.000 19.023 19.000 0.038 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486