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 1pnk_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QES 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.543 174.600 -0.096 0.000 1.055 3 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 3 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 4 S N 1.151 116.784 115.700 -0.112 0.000 2.470 4 S HA -0.014 4.454 4.470 -0.003 0.000 0.225 4 S C 1.829 176.166 174.600 -0.437 0.000 1.006 4 S CA 0.971 59.073 58.200 -0.163 0.000 0.934 4 S CB -0.049 63.117 63.200 -0.056 0.000 0.778 4 S HN 0.867 nan 8.310 nan 0.000 0.517 5 S N 0.945 116.451 115.700 -0.323 0.000 2.501 5 S HA 0.107 4.574 4.470 -0.003 0.000 0.220 5 S C 0.427 174.828 174.600 -0.332 0.000 0.997 5 S CA -0.226 57.768 58.200 -0.343 0.000 0.919 5 S CB -0.179 62.960 63.200 -0.102 0.000 0.778 5 S HN 0.518 nan 8.310 nan 0.000 0.523 6 E N 0.859 120.906 120.200 -0.255 0.000 2.289 6 E HA 0.443 4.791 4.350 -0.003 0.000 0.278 6 E C -1.220 175.307 176.600 -0.121 0.000 1.032 6 E CA -0.403 55.909 56.400 -0.147 0.000 0.854 6 E CB 0.529 30.174 29.700 -0.091 0.000 1.046 6 E HN 0.455 nan 8.360 nan 0.000 0.409 7 I N 5.189 125.721 120.570 -0.063 0.000 2.448 7 I HA 0.236 4.404 4.170 -0.003 0.000 0.281 7 I C -0.197 175.930 176.117 0.017 0.000 1.027 7 I CA -0.593 60.702 61.300 -0.008 0.000 1.111 7 I CB 1.421 39.419 38.000 -0.003 0.000 1.236 7 I HN 0.308 nan 8.210 nan 0.000 0.452 8 K N 7.518 127.956 120.400 0.064 0.000 2.211 8 K HA 0.612 4.930 4.320 -0.003 0.000 0.275 8 K C -1.020 175.674 176.600 0.156 0.000 1.024 8 K CA -0.507 55.828 56.287 0.081 0.000 0.887 8 K CB 1.149 33.675 32.500 0.045 0.000 1.084 8 K HN 0.582 nan 8.250 nan 0.000 0.463 9 I N 4.976 125.615 120.570 0.115 0.000 2.390 9 I HA 0.178 4.346 4.170 -0.003 0.000 0.283 9 I C -0.702 175.489 176.117 0.124 0.000 1.016 9 I CA -0.998 60.376 61.300 0.124 0.000 1.151 9 I CB 1.743 39.800 38.000 0.093 0.000 1.293 9 I HN 0.170 nan 8.210 nan 0.000 0.458 10 V N 6.673 126.697 119.914 0.182 0.000 2.370 10 V HA 0.445 4.563 4.120 -0.003 0.000 0.279 10 V C 0.290 176.469 176.094 0.143 0.000 1.029 10 V CA -0.653 61.733 62.300 0.144 0.000 0.870 10 V CB 1.351 33.274 31.823 0.166 0.000 0.984 10 V HN 0.644 nan 8.190 nan 0.000 0.451 11 R N 2.807 123.359 120.500 0.086 0.000 2.474 11 R HA 0.456 4.794 4.340 -0.003 0.000 0.295 11 R C -0.434 175.911 176.300 0.076 0.000 0.980 11 R CA -0.717 55.431 56.100 0.079 0.000 0.934 11 R CB 1.405 31.724 30.300 0.031 0.000 1.101 11 R HN 0.912 nan 8.270 nan 0.000 0.469 12 D N 1.044 121.508 120.400 0.107 0.000 2.478 12 D HA -0.021 4.617 4.640 -0.003 0.000 0.274 12 D C 0.472 176.786 176.300 0.023 0.000 1.234 12 D CA -0.504 53.544 54.000 0.080 0.000 1.069 12 D CB 0.399 41.281 40.800 0.136 0.000 1.113 12 D HN 0.420 nan 8.370 nan 0.000 0.571 13 E N -1.294 118.894 120.200 -0.020 0.000 2.396 13 E HA -0.170 4.178 4.350 -0.003 0.000 0.200 13 E C 0.767 177.140 176.600 -0.378 0.000 1.023 13 E CA 1.280 57.570 56.400 -0.184 0.000 0.857 13 E CB -0.758 28.806 29.700 -0.226 0.000 0.775 13 E HN 0.523 nan 8.360 nan 0.000 0.525 14 Y N -0.613 119.694 120.300 0.012 0.000 2.467 14 Y HA 0.400 4.947 4.550 -0.004 0.000 0.250 14 Y C 1.627 177.526 175.900 -0.000 0.000 1.155 14 Y CA 0.120 58.224 58.100 0.005 0.000 1.249 14 Y CB 1.078 39.541 38.460 0.005 0.000 1.146 14 Y HN 0.178 nan 8.280 nan 0.000 0.524 15 G N 0.483 109.323 108.800 0.066 0.000 2.176 15 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.253 15 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.253 15 G C 0.411 175.336 174.900 0.042 0.000 0.979 15 G CA 0.024 45.147 45.100 0.038 0.000 0.641 15 G HN 0.291 nan 8.290 nan 0.000 0.530 16 M N 2.919 122.565 119.600 0.078 0.000 2.227 16 M HA 0.355 4.833 4.480 -0.003 0.000 0.349 16 M C -1.891 174.418 176.300 0.015 0.000 1.443 16 M CA -1.528 53.785 55.300 0.023 0.000 1.110 16 M CB 0.761 33.378 32.600 0.028 0.000 1.773 16 M HN 0.068 nan 8.290 nan 0.000 0.463 17 P HA 0.241 nan 4.420 nan 0.000 0.284 17 P C -1.659 175.511 177.300 -0.217 0.000 1.253 17 P CA -0.075 62.982 63.100 -0.071 0.000 0.800 17 P CB 0.611 32.250 31.700 -0.102 0.000 0.961 18 H N 1.947 120.962 119.070 -0.092 0.000 2.589 18 H HA 0.421 4.975 4.556 -0.004 0.000 0.335 18 H C -0.125 175.079 175.328 -0.206 0.000 1.019 18 H CA -0.496 55.444 56.048 -0.179 0.000 1.213 18 H CB 0.912 30.610 29.762 -0.106 0.000 1.472 18 H HN 0.210 nan 8.280 nan 0.000 0.508 19 I N 4.090 124.492 120.570 -0.281 0.000 2.354 19 I HA 0.186 4.354 4.170 -0.003 0.000 0.292 19 I C -0.696 175.194 176.117 -0.377 0.000 0.989 19 I CA -0.771 60.397 61.300 -0.220 0.000 1.188 19 I CB 0.403 38.277 38.000 -0.211 0.000 1.342 19 I HN 0.588 nan 8.210 nan 0.000 0.457 20 Y N 4.644 124.928 120.300 -0.028 0.000 2.328 20 Y HA 0.732 5.280 4.550 -0.004 0.000 0.333 20 Y C 0.318 176.203 175.900 -0.026 0.000 0.958 20 Y CA -0.655 57.431 58.100 -0.023 0.000 1.167 20 Y CB 1.888 40.338 38.460 -0.017 0.000 1.151 20 Y HN 0.716 nan 8.280 nan 0.000 0.470 21 A N 2.194 125.066 122.820 0.086 0.000 2.612 21 A HA 0.478 4.796 4.320 -0.003 0.000 0.293 21 A C -0.360 177.265 177.584 0.068 0.000 1.075 21 A CA -0.869 51.207 52.037 0.064 0.000 0.680 21 A CB 1.291 20.335 19.000 0.073 0.000 1.279 21 A HN 0.692 nan 8.150 nan 0.000 0.411 22 N N 0.164 118.905 118.700 0.068 0.000 2.356 22 N HA 0.054 4.792 4.740 -0.003 0.000 0.178 22 N C -0.579 175.003 175.510 0.119 0.000 1.075 22 N CA 1.137 54.230 53.050 0.072 0.000 0.889 22 N CB 0.533 39.038 38.487 0.030 0.000 0.999 22 N HN 0.877 nan 8.380 nan 0.000 0.464 23 D N -2.089 118.427 120.400 0.193 0.000 2.592 23 D HA 0.227 4.865 4.640 -0.003 0.000 0.263 23 D C 0.738 177.196 176.300 0.263 0.000 1.132 23 D CA -0.488 53.651 54.000 0.232 0.000 0.996 23 D CB 0.479 41.441 40.800 0.271 0.000 1.442 23 D HN -0.318 nan 8.370 nan 0.000 0.486 24 T N -0.650 114.070 114.554 0.277 0.000 2.674 24 T HA -0.133 4.215 4.350 -0.003 0.000 0.265 24 T C 1.260 176.209 174.700 0.414 0.000 1.039 24 T CA 1.621 63.934 62.100 0.355 0.000 1.150 24 T CB -0.645 68.410 68.868 0.312 0.000 0.864 24 T HN 0.569 nan 8.240 nan 0.000 0.427 25 W N 1.488 122.889 121.300 0.168 0.000 2.338 25 W HA -0.197 4.461 4.660 -0.003 0.000 0.304 25 W C 2.170 178.722 176.519 0.056 0.000 1.212 25 W CA 1.598 59.002 57.345 0.099 0.000 1.264 25 W CB -0.473 28.965 29.460 -0.036 0.000 1.142 25 W HN 0.474 nan 8.180 nan 0.000 0.512 26 H N -0.827 118.402 119.070 0.264 0.000 2.357 26 H HA -0.171 4.383 4.556 -0.003 0.000 0.301 26 H C 1.997 177.305 175.328 -0.034 0.000 1.082 26 H CA 2.017 58.086 56.048 0.035 0.000 1.342 26 H CB -0.700 29.122 29.762 0.101 0.000 1.389 26 H HN 0.129 nan 8.280 nan 0.000 0.511 27 L N -0.235 121.042 121.223 0.091 0.000 1.989 27 L HA -0.168 4.170 4.340 -0.003 0.000 0.211 27 L C 1.514 178.209 176.870 -0.292 0.000 1.071 27 L CA 1.652 56.417 54.840 -0.126 0.000 0.749 27 L CB -0.518 41.421 42.059 -0.199 0.000 0.890 27 L HN 0.166 nan 8.230 nan 0.000 0.431 28 F N -2.406 117.565 119.950 0.035 0.000 2.407 28 F HA -0.147 4.377 4.527 -0.004 0.000 0.299 28 F C 2.190 177.916 175.800 -0.123 0.000 1.097 28 F CA 1.079 59.099 58.000 0.033 0.000 1.422 28 F CB -0.661 38.387 39.000 0.080 0.000 1.067 28 F HN 0.158 nan 8.300 nan 0.000 0.539 29 Y N 0.803 120.926 120.300 -0.295 0.000 2.200 29 Y HA -0.044 4.507 4.550 0.002 0.000 0.290 29 Y C 2.430 178.187 175.900 -0.237 0.000 1.137 29 Y CA 1.313 59.151 58.100 -0.437 0.000 1.163 29 Y CB -0.937 37.010 38.460 -0.855 0.000 0.988 29 Y HN 0.004 nan 8.280 nan 0.000 0.518 30 G N -0.276 108.577 108.800 0.089 0.000 2.459 30 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.217 30 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.217 30 G C 1.628 176.535 174.900 0.011 0.000 1.183 30 G CA 1.195 46.331 45.100 0.060 0.000 0.776 30 G HN 0.492 nan 8.290 nan 0.000 0.552 31 Y N 2.267 122.426 120.300 -0.235 0.000 2.053 31 Y HA -0.144 4.403 4.550 -0.004 0.000 0.277 31 Y C 2.880 178.499 175.900 -0.468 0.000 1.159 31 Y CA 1.391 59.313 58.100 -0.296 0.000 1.125 31 Y CB -1.038 37.275 38.460 -0.245 0.000 0.969 31 Y HN 0.142 nan 8.280 nan 0.000 0.492 32 G N -1.113 107.308 108.800 -0.631 0.000 2.505 32 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.220 32 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.220 32 G C 1.726 176.327 174.900 -0.500 0.000 1.145 32 G CA 1.255 45.781 45.100 -0.957 0.000 0.761 32 G HN 0.544 nan 8.290 nan 0.000 0.571 33 Y N 1.614 121.650 120.300 -0.441 0.000 2.114 33 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 33 Y C 3.035 178.733 175.900 -0.337 0.000 1.143 33 Y CA 2.253 60.170 58.100 -0.306 0.000 1.135 33 Y CB -0.503 37.846 38.460 -0.185 0.000 0.980 33 Y HN 0.141 nan 8.280 nan 0.000 0.499 34 V N -2.774 117.030 119.914 -0.184 0.000 2.427 34 V HA -0.188 3.930 4.120 -0.003 0.000 0.248 34 V C 2.059 177.978 176.094 -0.291 0.000 1.051 34 V CA 1.730 63.867 62.300 -0.271 0.000 1.048 34 V CB -1.527 30.221 31.823 -0.124 0.000 0.666 34 V HN 0.234 nan 8.190 nan 0.000 0.456 35 V N 1.296 121.077 119.914 -0.222 0.000 2.343 35 V HA -0.188 3.930 4.120 -0.003 0.000 0.247 35 V C 3.133 179.071 176.094 -0.261 0.000 1.051 35 V CA 2.308 64.492 62.300 -0.194 0.000 1.036 35 V CB -1.360 30.341 31.823 -0.204 0.000 0.654 35 V HN 0.676 nan 8.190 nan 0.000 0.451 36 A N -1.142 121.462 122.820 -0.360 0.000 1.969 36 A HA -0.240 4.078 4.320 -0.003 0.000 0.218 36 A C 2.189 179.506 177.584 -0.445 0.000 1.169 36 A CA 1.640 53.507 52.037 -0.283 0.000 0.635 36 A CB -0.377 18.529 19.000 -0.158 0.000 0.810 36 A HN 0.625 nan 8.150 nan 0.000 0.445 37 Q N -0.508 118.781 119.800 -0.853 0.000 2.016 37 Q HA -0.164 4.174 4.340 -0.003 0.000 0.200 37 Q C 1.363 177.142 176.000 -0.369 0.000 0.978 37 Q CA 1.557 56.793 55.803 -0.946 0.000 0.833 37 Q CB -0.157 27.962 28.738 -1.032 0.000 0.895 37 Q HN 0.589 nan 8.270 nan 0.000 0.427 38 D N -0.320 119.920 120.400 -0.266 0.000 2.137 38 D HA -0.034 4.604 4.640 -0.003 0.000 0.202 38 D C 0.768 177.045 176.300 -0.038 0.000 0.970 38 D CA 0.959 54.887 54.000 -0.121 0.000 0.837 38 D CB 0.283 41.021 40.800 -0.103 0.000 0.981 38 D HN 0.008 nan 8.370 nan 0.000 0.475 39 R N 0.645 121.125 120.500 -0.032 0.000 2.734 39 R HA 0.185 4.523 4.340 -0.003 0.000 0.395 39 R C 1.112 177.457 176.300 0.076 0.000 1.096 39 R CA -0.222 55.897 56.100 0.031 0.000 1.071 39 R CB 0.105 30.415 30.300 0.018 0.000 1.348 39 R HN 0.088 nan 8.270 nan 0.000 0.600 40 L N 0.236 121.543 121.223 0.139 0.000 2.046 40 L HA -0.038 4.300 4.340 -0.003 0.000 0.208 40 L C 1.810 178.899 176.870 0.364 0.000 1.077 40 L CA 1.764 56.759 54.840 0.258 0.000 0.747 40 L CB -0.444 41.827 42.059 0.352 0.000 0.896 40 L HN 0.200 nan 8.230 nan 0.000 0.432 41 F N 0.071 120.106 119.950 0.141 0.000 2.146 41 F HA -0.237 4.288 4.527 -0.004 0.000 0.298 41 F C 2.672 178.448 175.800 -0.040 0.000 1.096 41 F CA 2.074 59.986 58.000 -0.148 0.000 1.275 41 F CB -0.442 38.324 39.000 -0.391 0.000 1.008 41 F HN 0.328 nan 8.300 nan 0.000 0.480 42 Q N -0.251 119.547 119.800 -0.004 0.000 2.061 42 Q HA -0.240 4.098 4.340 -0.003 0.000 0.204 42 Q C 2.128 178.100 176.000 -0.047 0.000 0.984 42 Q CA 2.092 57.861 55.803 -0.057 0.000 0.846 42 Q CB -0.157 28.600 28.738 0.032 0.000 0.902 42 Q HN 0.335 nan 8.270 nan 0.000 0.421 43 M N 0.365 120.001 119.600 0.060 0.000 2.159 43 M HA -0.150 4.328 4.480 -0.003 0.000 0.263 43 M C 2.056 178.563 176.300 0.345 0.000 1.063 43 M CA 1.578 56.989 55.300 0.185 0.000 1.110 43 M CB -0.958 31.712 32.600 0.116 0.000 1.374 43 M HN 0.267 nan 8.290 nan 0.000 0.411 44 E N 0.685 121.051 120.200 0.278 0.000 2.077 44 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 44 E C 1.874 178.459 176.600 -0.024 0.000 0.989 44 E CA 1.426 57.990 56.400 0.273 0.000 0.800 44 E CB -0.031 29.908 29.700 0.399 0.000 0.746 44 E HN 0.220 nan 8.360 nan 0.000 0.452 45 M N 0.073 119.511 119.600 -0.270 0.000 2.200 45 M HA 0.108 4.586 4.480 -0.003 0.000 0.265 45 M C 2.248 178.434 176.300 -0.190 0.000 1.066 45 M CA 1.444 56.529 55.300 -0.358 0.000 1.127 45 M CB -1.265 30.977 32.600 -0.598 0.000 1.379 45 M HN 0.281 nan 8.290 nan 0.000 0.420 46 A N 0.072 122.832 122.820 -0.100 0.000 1.930 46 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 46 A C 2.378 179.943 177.584 -0.031 0.000 1.175 46 A CA 1.827 53.845 52.037 -0.032 0.000 0.627 46 A CB -0.670 18.346 19.000 0.026 0.000 0.815 46 A HN 0.490 nan 8.150 nan 0.000 0.443 47 R N -0.296 120.192 120.500 -0.020 0.000 2.081 47 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 47 R C 2.261 178.463 176.300 -0.162 0.000 1.131 47 R CA 1.557 57.559 56.100 -0.163 0.000 0.960 47 R CB -0.272 29.769 30.300 -0.432 0.000 0.856 47 R HN 0.497 nan 8.270 nan 0.000 0.436 48 R N -0.092 120.321 120.500 -0.145 0.000 2.115 48 R HA -0.016 4.322 4.340 -0.003 0.000 0.230 48 R C 2.391 178.674 176.300 -0.027 0.000 1.111 48 R CA 1.529 57.555 56.100 -0.123 0.000 0.976 48 R CB -0.082 30.105 30.300 -0.189 0.000 0.870 48 R HN 0.207 nan 8.270 nan 0.000 0.445 49 S N 0.166 115.863 115.700 -0.005 0.000 2.355 49 S HA -0.124 4.344 4.470 -0.003 0.000 0.222 49 S C 2.101 176.758 174.600 0.095 0.000 1.031 49 S CA 1.885 60.190 58.200 0.176 0.000 0.993 49 S CB -0.255 63.001 63.200 0.092 0.000 0.859 49 S HN 0.571 nan 8.310 nan 0.000 0.453 50 T N -0.315 114.207 114.554 -0.053 0.000 3.085 50 T HA 0.088 4.436 4.350 -0.003 0.000 0.263 50 T C 1.344 175.881 174.700 -0.273 0.000 1.127 50 T CA 0.655 62.647 62.100 -0.180 0.000 1.103 50 T CB -0.134 68.616 68.868 -0.196 0.000 0.921 50 T HN 0.363 nan 8.240 nan 0.000 0.510 51 Q N 0.213 119.918 119.800 -0.158 0.000 2.246 51 Q HA 0.370 4.708 4.340 -0.003 0.000 0.222 51 Q C 0.996 176.997 176.000 0.002 0.000 0.851 51 Q CA 0.057 55.818 55.803 -0.069 0.000 0.945 51 Q CB 0.963 29.691 28.738 -0.016 0.000 1.122 51 Q HN 0.656 nan 8.270 nan 0.000 0.508 52 G N 2.294 111.076 108.800 -0.029 0.000 2.326 52 G HA2 -0.240 3.717 3.960 -0.003 0.000 0.286 52 G HA3 -0.240 3.717 3.960 -0.003 0.000 0.286 52 G C 0.321 175.243 174.900 0.038 0.000 1.096 52 G CA 0.642 45.737 45.100 -0.007 0.000 1.003 52 G HN 0.352 nan 8.290 nan 0.000 0.503 53 T N -3.524 111.046 114.554 0.026 0.000 3.296 53 T HA 0.467 4.815 4.350 -0.003 0.000 0.285 53 T C 1.730 176.387 174.700 -0.073 0.000 1.014 53 T CA 0.656 62.741 62.100 -0.024 0.000 0.920 53 T CB 0.884 69.713 68.868 -0.064 0.000 1.143 53 T HN 0.437 nan 8.240 nan 0.000 0.522 54 V N 1.184 121.083 119.914 -0.026 0.000 2.488 54 V HA 0.047 4.165 4.120 -0.003 0.000 0.246 54 V C 3.123 179.118 176.094 -0.165 0.000 1.046 54 V CA 1.708 63.891 62.300 -0.196 0.000 1.053 54 V CB -1.144 30.478 31.823 -0.334 0.000 0.679 54 V HN 0.694 nan 8.190 nan 0.000 0.458 55 A N -0.312 122.527 122.820 0.032 0.000 2.019 55 A HA -0.250 4.068 4.320 -0.003 0.000 0.219 55 A C 2.167 179.753 177.584 0.002 0.000 1.164 55 A CA 1.825 53.914 52.037 0.086 0.000 0.644 55 A CB -0.458 18.627 19.000 0.142 0.000 0.805 55 A HN 0.610 nan 8.150 nan 0.000 0.449 56 E N -0.589 119.582 120.200 -0.050 0.000 2.058 56 E HA -0.185 4.163 4.350 -0.003 0.000 0.194 56 E C 2.028 178.569 176.600 -0.099 0.000 0.997 56 E CA 2.065 58.423 56.400 -0.069 0.000 0.801 56 E CB -0.196 29.443 29.700 -0.102 0.000 0.746 56 E HN 0.682 nan 8.360 nan 0.000 0.450 57 V N -2.294 117.499 119.914 -0.201 0.000 3.125 57 V HA 0.075 4.193 4.120 -0.003 0.000 0.249 57 V C 1.720 177.771 176.094 -0.072 0.000 1.113 57 V CA 0.593 62.762 62.300 -0.219 0.000 1.106 57 V CB -0.051 31.352 31.823 -0.701 0.000 0.768 57 V HN 0.128 nan 8.190 nan 0.000 0.468 58 L N 1.029 122.180 121.223 -0.120 0.000 2.590 58 L HA 0.679 5.017 4.340 -0.003 0.000 0.227 58 L C 1.223 178.161 176.870 0.113 0.000 1.099 58 L CA 0.679 55.498 54.840 -0.035 0.000 0.872 58 L CB -0.001 41.850 42.059 -0.347 0.000 1.088 58 L HN 0.666 nan 8.230 nan 0.000 0.479 59 G N 0.706 109.575 108.800 0.116 0.000 2.566 59 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.599 59 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.599 59 G C 0.241 175.262 174.900 0.202 0.000 1.292 59 G CA -0.159 45.033 45.100 0.153 0.000 0.922 59 G HN 0.096 nan 8.290 nan 0.000 0.514 60 K N -0.247 120.233 120.400 0.134 0.000 2.107 60 K HA -0.179 4.139 4.320 -0.003 0.000 0.211 60 K C 1.687 178.325 176.600 0.063 0.000 1.049 60 K CA 2.092 58.432 56.287 0.089 0.000 0.927 60 K CB -0.182 32.350 32.500 0.054 0.000 0.714 60 K HN 0.470 nan 8.250 nan 0.000 0.452 61 D N 0.137 120.567 120.400 0.050 0.000 2.218 61 D HA -0.111 4.527 4.640 -0.003 0.000 0.204 61 D C 1.243 177.308 176.300 -0.392 0.000 0.976 61 D CA 1.083 54.985 54.000 -0.163 0.000 0.853 61 D CB -0.095 40.572 40.800 -0.221 0.000 0.939 61 D HN 0.214 nan 8.370 nan 0.000 0.481 62 F N -0.146 119.824 119.950 0.033 0.000 2.693 62 F HA 0.079 4.605 4.527 -0.003 0.000 0.303 62 F C 2.003 177.879 175.800 0.126 0.000 1.097 62 F CA -0.198 57.847 58.000 0.076 0.000 1.330 62 F CB 0.005 39.024 39.000 0.032 0.000 1.067 62 F HN -0.221 nan 8.300 nan 0.000 0.565 63 V N 0.596 120.615 119.914 0.176 0.000 2.287 63 V HA -0.346 3.772 4.120 -0.003 0.000 0.248 63 V C 2.603 178.759 176.094 0.103 0.000 1.053 63 V CA 2.262 64.636 62.300 0.125 0.000 1.027 63 V CB -0.543 31.323 31.823 0.072 0.000 0.646 63 V HN 0.332 nan 8.190 nan 0.000 0.447 64 K N -0.172 120.272 120.400 0.073 0.000 2.026 64 K HA -0.246 4.072 4.320 -0.003 0.000 0.208 64 K C 2.158 178.809 176.600 0.085 0.000 1.048 64 K CA 2.049 58.367 56.287 0.052 0.000 0.929 64 K CB -0.433 32.080 32.500 0.022 0.000 0.713 64 K HN 0.358 nan 8.250 nan 0.000 0.439 65 F N 2.332 122.283 119.950 0.003 0.000 2.065 65 F HA -0.273 4.252 4.527 -0.004 0.000 0.298 65 F C 1.667 177.500 175.800 0.055 0.000 1.112 65 F CA 2.133 60.157 58.000 0.039 0.000 1.212 65 F CB -0.362 38.706 39.000 0.112 0.000 0.975 65 F HN 0.160 nan 8.300 nan 0.000 0.476 66 D N 0.556 121.031 120.400 0.126 0.000 2.104 66 D HA -0.177 4.461 4.640 -0.003 0.000 0.194 66 D C 2.239 178.496 176.300 -0.072 0.000 0.994 66 D CA 1.548 55.558 54.000 0.017 0.000 0.830 66 D CB -0.353 40.525 40.800 0.130 0.000 0.959 66 D HN 0.366 nan 8.370 nan 0.000 0.452 67 K N 0.560 120.944 120.400 -0.026 0.000 2.063 67 K HA -0.131 4.187 4.320 -0.003 0.000 0.208 67 K C 1.630 178.192 176.600 -0.064 0.000 1.048 67 K CA 1.038 57.306 56.287 -0.030 0.000 0.928 67 K CB -0.130 32.364 32.500 -0.009 0.000 0.713 67 K HN 0.162 nan 8.250 nan 0.000 0.442 68 D N 1.170 121.505 120.400 -0.109 0.000 2.097 68 D HA -0.132 4.506 4.640 -0.003 0.000 0.195 68 D C 2.016 178.212 176.300 -0.173 0.000 0.989 68 D CA 0.877 54.800 54.000 -0.128 0.000 0.827 68 D CB -0.142 40.580 40.800 -0.131 0.000 0.966 68 D HN 0.067 nan 8.370 nan 0.000 0.456 69 I N 1.164 121.538 120.570 -0.327 0.000 2.127 69 I HA -0.233 3.935 4.170 -0.003 0.000 0.241 69 I C 2.422 178.528 176.117 -0.019 0.000 1.075 69 I CA 1.172 62.303 61.300 -0.283 0.000 1.334 69 I CB -0.766 36.943 38.000 -0.484 0.000 1.040 69 I HN 0.038 nan 8.210 nan 0.000 0.405 70 R N 0.403 120.921 120.500 0.030 0.000 2.096 70 R HA -0.133 4.205 4.340 -0.003 0.000 0.235 70 R C 2.301 178.663 176.300 0.103 0.000 1.127 70 R CA 1.056 57.239 56.100 0.140 0.000 0.968 70 R CB -0.349 29.973 30.300 0.036 0.000 0.861 70 R HN 0.387 nan 8.270 nan 0.000 0.440 71 R N 0.232 120.765 120.500 0.056 0.000 2.237 71 R HA -0.070 4.268 4.340 -0.003 0.000 0.219 71 R C 1.292 177.656 176.300 0.106 0.000 1.080 71 R CA 0.872 57.012 56.100 0.067 0.000 0.995 71 R CB -0.189 30.131 30.300 0.034 0.000 0.875 71 R HN 0.133 nan 8.270 nan 0.000 0.462 72 N N -0.170 118.606 118.700 0.127 0.000 2.322 72 N HA -0.025 4.713 4.740 -0.003 0.000 0.194 72 N C -1.078 174.587 175.510 0.259 0.000 1.126 72 N CA -0.009 53.120 53.050 0.131 0.000 0.845 72 N CB 0.375 38.883 38.487 0.035 0.000 0.976 72 N HN 0.146 nan 8.380 nan 0.000 0.475 73 Y N -3.498 116.849 120.300 0.078 0.000 2.705 73 Y HA 0.489 5.037 4.550 -0.004 0.000 0.332 73 Y C -1.874 174.176 175.900 0.251 0.000 1.221 73 Y CA -2.183 55.995 58.100 0.131 0.000 1.059 73 Y CB 0.299 38.801 38.460 0.070 0.000 1.298 73 Y HN -0.092 nan 8.280 nan 0.000 0.459 74 W N 5.576 126.768 121.300 -0.180 0.000 2.443 74 W HA 0.325 4.983 4.660 -0.003 0.000 0.303 74 W C -2.266 174.113 176.519 -0.234 0.000 0.991 74 W CA -2.226 54.970 57.345 -0.249 0.000 1.522 74 W CB 2.019 31.426 29.460 -0.087 0.000 1.315 74 W HN 0.536 nan 8.180 nan 0.000 0.419 75 P HA -0.242 nan 4.420 nan 0.000 0.216 75 P C 1.062 178.311 177.300 -0.084 0.000 1.154 75 P CA 1.840 64.794 63.100 -0.244 0.000 0.865 75 P CB 0.404 31.873 31.700 -0.385 0.000 0.789 76 D N -0.342 119.901 120.400 -0.262 0.000 2.149 76 D HA -0.124 4.514 4.640 -0.003 0.000 0.198 76 D C 2.063 178.434 176.300 0.118 0.000 0.990 76 D CA 1.646 55.593 54.000 -0.088 0.000 0.839 76 D CB -0.858 39.888 40.800 -0.090 0.000 0.948 76 D HN 0.137 nan 8.370 nan 0.000 0.460 77 A N 0.568 123.550 122.820 0.270 0.000 1.969 77 A HA -0.114 4.204 4.320 -0.003 0.000 0.218 77 A C 2.106 179.811 177.584 0.201 0.000 1.169 77 A CA 0.706 52.896 52.037 0.255 0.000 0.635 77 A CB -0.336 18.843 19.000 0.298 0.000 0.810 77 A HN 0.126 nan 8.150 nan 0.000 0.445 78 I N -0.459 120.257 120.570 0.244 0.000 2.286 78 I HA -0.140 4.028 4.170 -0.003 0.000 0.245 78 I C 2.501 178.768 176.117 0.250 0.000 1.104 78 I CA 1.187 62.653 61.300 0.275 0.000 1.397 78 I CB -1.265 36.979 38.000 0.406 0.000 1.072 78 I HN 0.348 nan 8.210 nan 0.000 0.417 79 R N 0.934 121.560 120.500 0.210 0.000 2.081 79 R HA -0.102 4.236 4.340 -0.003 0.000 0.235 79 R C 2.395 178.746 176.300 0.085 0.000 1.131 79 R CA 1.523 57.691 56.100 0.113 0.000 0.960 79 R CB -0.369 29.910 30.300 -0.036 0.000 0.856 79 R HN 0.348 nan 8.270 nan 0.000 0.436 80 A N 1.078 123.947 122.820 0.082 0.000 1.933 80 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 80 A C 1.982 179.608 177.584 0.070 0.000 1.175 80 A CA 1.237 53.315 52.037 0.068 0.000 0.628 80 A CB -0.289 18.754 19.000 0.072 0.000 0.814 80 A HN 0.348 nan 8.150 nan 0.000 0.444 81 Q N -0.592 119.261 119.800 0.088 0.000 2.172 81 Q HA 0.022 4.360 4.340 -0.003 0.000 0.200 81 Q C 1.934 177.973 176.000 0.064 0.000 0.964 81 Q CA 1.153 57.000 55.803 0.073 0.000 0.855 81 Q CB -0.226 28.561 28.738 0.082 0.000 0.918 81 Q HN 0.736 nan 8.270 nan 0.000 0.444 82 I N 0.697 121.316 120.570 0.083 0.000 2.202 82 I HA -0.227 3.941 4.170 -0.003 0.000 0.242 82 I C 2.398 178.549 176.117 0.055 0.000 1.091 82 I CA 0.881 62.225 61.300 0.074 0.000 1.368 82 I CB -0.436 37.630 38.000 0.111 0.000 1.058 82 I HN 0.141 nan 8.210 nan 0.000 0.410 83 A N 0.820 123.672 122.820 0.054 0.000 2.024 83 A HA -0.119 4.199 4.320 -0.003 0.000 0.220 83 A C 2.354 179.958 177.584 0.033 0.000 1.164 83 A CA 1.806 53.866 52.037 0.039 0.000 0.643 83 A CB -0.610 18.409 19.000 0.033 0.000 0.806 83 A HN 0.455 nan 8.150 nan 0.000 0.451 84 A N -0.926 121.915 122.820 0.034 0.000 2.238 84 A HA 0.445 4.763 4.320 -0.003 0.000 0.208 84 A C 0.866 178.464 177.584 0.023 0.000 1.177 84 A CA -0.219 51.834 52.037 0.027 0.000 0.804 84 A CB -0.350 18.667 19.000 0.028 0.000 0.823 84 A HN 0.440 nan 8.150 nan 0.000 0.482 85 L N 1.087 122.324 121.223 0.024 0.000 2.452 85 L HA 0.191 4.529 4.340 -0.003 0.000 0.267 85 L C 1.163 178.044 176.870 0.018 0.000 1.188 85 L CA -0.348 54.502 54.840 0.017 0.000 0.821 85 L CB 0.888 42.954 42.059 0.012 0.000 1.102 85 L HN 0.401 nan 8.230 nan 0.000 0.470 86 S N 1.099 116.808 115.700 0.015 0.000 2.603 86 S HA 0.232 4.700 4.470 -0.003 0.000 0.268 86 S C -1.901 172.713 174.600 0.024 0.000 1.317 86 S CA -1.111 57.100 58.200 0.018 0.000 1.012 86 S CB 1.168 64.377 63.200 0.016 0.000 0.926 86 S HN 0.405 nan 8.310 nan 0.000 0.539 87 P HA -0.130 nan 4.420 nan 0.000 0.216 87 P C 1.540 178.870 177.300 0.049 0.000 1.150 87 P CA 1.008 64.130 63.100 0.037 0.000 0.837 87 P CB 0.041 31.759 31.700 0.030 0.000 0.786 88 E N 0.106 120.334 120.200 0.046 0.000 2.072 88 E HA -0.205 4.143 4.350 -0.003 0.000 0.191 88 E C 1.319 177.941 176.600 0.038 0.000 0.985 88 E CA 1.393 57.827 56.400 0.058 0.000 0.801 88 E CB -0.516 29.216 29.700 0.055 0.000 0.750 88 E HN 0.130 nan 8.360 nan 0.000 0.452 89 D N 0.422 120.829 120.400 0.012 0.000 2.097 89 D HA -0.160 4.478 4.640 -0.003 0.000 0.195 89 D C 1.928 178.210 176.300 -0.029 0.000 0.989 89 D CA 1.108 55.093 54.000 -0.025 0.000 0.827 89 D CB -0.368 40.416 40.800 -0.026 0.000 0.966 89 D HN 0.192 nan 8.370 nan 0.000 0.456 90 M N 0.627 120.233 119.600 0.010 0.000 2.149 90 M HA -0.116 4.362 4.480 -0.003 0.000 0.261 90 M C 2.003 178.347 176.300 0.073 0.000 1.064 90 M CA 1.155 56.477 55.300 0.035 0.000 1.102 90 M CB -0.466 32.163 32.600 0.049 0.000 1.369 90 M HN -0.219 nan 8.290 nan 0.000 0.408 91 S N 0.375 116.140 115.700 0.107 0.000 2.370 91 S HA -0.131 4.337 4.470 -0.003 0.000 0.226 91 S C 1.824 176.521 174.600 0.162 0.000 1.033 91 S CA 1.643 59.973 58.200 0.218 0.000 1.011 91 S CB -0.568 62.773 63.200 0.235 0.000 0.852 91 S HN 0.602 nan 8.310 nan 0.000 0.457 92 I N 1.388 121.931 120.570 -0.045 0.000 2.091 92 I HA -0.254 3.914 4.170 -0.003 0.000 0.239 92 I C 2.097 178.088 176.117 -0.210 0.000 1.061 92 I CA 1.391 62.444 61.300 -0.410 0.000 1.317 92 I CB -0.528 37.040 38.000 -0.719 0.000 1.031 92 I HN 0.263 nan 8.210 nan 0.000 0.401 93 L N -0.348 120.805 121.223 -0.116 0.000 2.093 93 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 93 L C 2.636 179.566 176.870 0.099 0.000 1.085 93 L CA 1.107 55.925 54.840 -0.037 0.000 0.755 93 L CB -0.600 41.438 42.059 -0.035 0.000 0.904 93 L HN 0.282 nan 8.230 nan 0.000 0.435 94 Q N 0.551 120.442 119.800 0.152 0.000 2.049 94 Q HA -0.067 4.271 4.340 -0.003 0.000 0.198 94 Q C 2.133 178.278 176.000 0.241 0.000 0.971 94 Q CA 1.811 57.765 55.803 0.252 0.000 0.833 94 Q CB -0.724 28.216 28.738 0.336 0.000 0.896 94 Q HN 0.371 nan 8.270 nan 0.000 0.434 95 G N -0.343 108.540 108.800 0.138 0.000 2.553 95 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.218 95 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.218 95 G C 1.316 176.124 174.900 -0.152 0.000 1.195 95 G CA 1.209 46.104 45.100 -0.342 0.000 0.779 95 G HN 0.461 nan 8.290 nan 0.000 0.577 96 Y N 1.978 122.237 120.300 -0.069 0.000 2.053 96 Y HA -0.157 4.391 4.550 -0.003 0.000 0.277 96 Y C 3.105 178.915 175.900 -0.150 0.000 1.159 96 Y CA 1.934 59.970 58.100 -0.106 0.000 1.125 96 Y CB -0.743 37.657 38.460 -0.100 0.000 0.969 96 Y HN 0.272 nan 8.280 nan 0.000 0.492 97 A N -0.081 122.874 122.820 0.226 0.000 1.908 97 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 97 A C 2.011 179.632 177.584 0.063 0.000 1.181 97 A CA 2.149 54.308 52.037 0.203 0.000 0.627 97 A CB -0.936 18.228 19.000 0.273 0.000 0.818 97 A HN 0.570 nan 8.150 nan 0.000 0.445 98 D N -0.395 120.026 120.400 0.034 0.000 2.097 98 D HA -0.083 4.555 4.640 -0.003 0.000 0.195 98 D C 2.149 178.202 176.300 -0.411 0.000 0.989 98 D CA 1.499 55.508 54.000 0.015 0.000 0.827 98 D CB -0.906 40.078 40.800 0.307 0.000 0.966 98 D HN 0.419 nan 8.370 nan 0.000 0.456 99 G N 0.859 109.133 108.800 -0.876 0.000 2.476 99 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.218 99 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.218 99 G C 1.678 176.298 174.900 -0.468 0.000 1.164 99 G CA 0.893 45.275 45.100 -1.198 0.000 0.768 99 G HN 0.203 nan 8.290 nan 0.000 0.560 100 M N 0.201 119.581 119.600 -0.366 0.000 2.086 100 M HA -0.064 4.414 4.480 -0.003 0.000 0.261 100 M C 2.509 178.758 176.300 -0.086 0.000 1.067 100 M CA 1.178 56.310 55.300 -0.279 0.000 1.116 100 M CB -0.429 31.882 32.600 -0.481 0.000 1.348 100 M HN 0.149 nan 8.290 nan 0.000 0.407 101 N N 0.903 119.580 118.700 -0.038 0.000 2.104 101 N HA -0.101 4.637 4.740 -0.003 0.000 0.190 101 N C 1.687 177.246 175.510 0.083 0.000 1.024 101 N CA 1.683 54.774 53.050 0.069 0.000 0.853 101 N CB -0.528 38.028 38.487 0.115 0.000 1.008 101 N HN 0.331 nan 8.380 nan 0.000 0.424 102 A N 0.878 123.755 122.820 0.095 0.000 1.873 102 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 102 A C 2.118 179.859 177.584 0.261 0.000 1.193 102 A CA 1.460 53.625 52.037 0.214 0.000 0.629 102 A CB -1.200 17.979 19.000 0.297 0.000 0.826 102 A HN 0.608 nan 8.150 nan 0.000 0.447 103 W N 0.310 121.660 121.300 0.084 0.000 2.436 103 W HA -0.092 4.565 4.660 -0.005 0.000 0.284 103 W C 1.727 178.202 176.519 -0.074 0.000 1.225 103 W CA 1.479 58.767 57.345 -0.095 0.000 1.271 103 W CB -0.183 28.996 29.460 -0.469 0.000 1.114 103 W HN 0.349 nan 8.180 nan 0.000 0.559 104 I N 0.883 121.446 120.570 -0.013 0.000 2.361 104 I HA -0.308 3.860 4.170 -0.003 0.000 0.251 104 I C 2.056 178.088 176.117 -0.143 0.000 1.133 104 I CA 1.508 62.764 61.300 -0.074 0.000 1.413 104 I CB -0.577 37.452 38.000 0.048 0.000 1.073 104 I HN -0.213 nan 8.210 nan 0.000 0.424 105 D N 1.283 121.629 120.400 -0.091 0.000 2.084 105 D HA -0.160 4.478 4.640 -0.003 0.000 0.194 105 D C 2.168 178.362 176.300 -0.176 0.000 0.990 105 D CA 1.247 55.198 54.000 -0.083 0.000 0.826 105 D CB -0.219 40.576 40.800 -0.007 0.000 0.971 105 D HN 0.345 nan 8.370 nan 0.000 0.453 106 K N 0.592 120.818 120.400 -0.290 0.000 2.063 106 K HA -0.086 4.232 4.320 -0.003 0.000 0.208 106 K C 2.269 178.600 176.600 -0.448 0.000 1.048 106 K CA 0.760 56.809 56.287 -0.396 0.000 0.928 106 K CB -0.387 31.729 32.500 -0.641 0.000 0.713 106 K HN 0.028 nan 8.250 nan 0.000 0.442 107 V N 2.565 122.135 119.914 -0.574 0.000 2.287 107 V HA -0.230 3.888 4.120 -0.003 0.000 0.248 107 V C 1.776 177.729 176.094 -0.236 0.000 1.053 107 V CA 1.767 63.827 62.300 -0.399 0.000 1.027 107 V CB -0.531 31.092 31.823 -0.333 0.000 0.646 107 V HN 0.350 nan 8.190 nan 0.000 0.447 108 N N -0.626 117.950 118.700 -0.207 0.000 2.512 108 N HA -0.077 4.661 4.740 -0.003 0.000 0.183 108 N C 1.747 177.193 175.510 -0.106 0.000 1.073 108 N CA 1.170 54.137 53.050 -0.138 0.000 0.911 108 N CB 0.062 38.485 38.487 -0.106 0.000 0.964 108 N HN 0.418 nan 8.380 nan 0.000 0.447 109 T N -0.547 113.934 114.554 -0.122 0.000 3.031 109 T HA 0.064 4.412 4.350 -0.003 0.000 0.254 109 T C 0.632 175.280 174.700 -0.087 0.000 1.060 109 T CA 0.379 62.423 62.100 -0.093 0.000 1.135 109 T CB 0.185 68.995 68.868 -0.097 0.000 0.896 109 T HN 0.276 nan 8.240 nan 0.000 0.472 110 N N 0.675 119.307 118.700 -0.112 0.000 2.687 110 N HA 0.181 4.919 4.740 -0.003 0.000 0.275 110 N C -2.636 172.823 175.510 -0.085 0.000 1.789 110 N CA -1.344 51.653 53.050 -0.089 0.000 0.806 110 N CB 1.329 39.756 38.487 -0.100 0.000 1.256 110 N HN 0.002 nan 8.380 nan 0.000 0.500 111 P HA 0.009 nan 4.420 nan 0.000 0.242 111 P C 0.126 177.406 177.300 -0.032 0.000 1.197 111 P CA 0.785 63.849 63.100 -0.060 0.000 0.765 111 P CB 0.245 31.909 31.700 -0.061 0.000 0.936 112 E N -0.826 119.357 120.200 -0.028 0.000 2.435 112 E HA -0.028 4.320 4.350 -0.003 0.000 0.195 112 E C 1.221 177.817 176.600 -0.006 0.000 1.029 112 E CA 1.197 57.588 56.400 -0.015 0.000 0.865 112 E CB -0.859 28.833 29.700 -0.014 0.000 0.833 112 E HN 0.313 nan 8.360 nan 0.000 0.510 113 T N -3.081 111.469 114.554 -0.007 0.000 3.028 113 T HA 0.271 4.619 4.350 -0.003 0.000 0.262 113 T C 1.345 176.061 174.700 0.027 0.000 0.916 113 T CA -0.340 61.766 62.100 0.010 0.000 0.873 113 T CB -0.109 68.765 68.868 0.011 0.000 1.232 113 T HN 0.046 nan 8.240 nan 0.000 0.529 114 L N 0.143 121.369 121.223 0.005 0.000 2.609 114 L HA 0.517 4.855 4.340 -0.003 0.000 0.230 114 L C 0.331 177.234 176.870 0.055 0.000 1.087 114 L CA -0.242 54.617 54.840 0.032 0.000 0.874 114 L CB 0.377 42.379 42.059 -0.096 0.000 1.114 114 L HN 0.206 nan 8.230 nan 0.000 0.488 115 L N 2.685 123.919 121.223 0.018 0.000 2.361 115 L HA 0.296 4.634 4.340 -0.003 0.000 0.278 115 L C -2.061 174.889 176.870 0.133 0.000 1.113 115 L CA -1.267 53.599 54.840 0.043 0.000 0.849 115 L CB 0.175 42.226 42.059 -0.014 0.000 1.155 115 L HN -0.202 nan 8.230 nan 0.000 0.452 116 P HA -0.046 nan 4.420 nan 0.000 0.260 116 P C 0.214 177.585 177.300 0.118 0.000 1.172 116 P CA 0.176 63.415 63.100 0.231 0.000 0.760 116 P CB 0.479 32.411 31.700 0.385 0.000 0.773 117 K N 3.207 123.612 120.400 0.007 0.000 2.127 117 K HA -0.315 4.003 4.320 -0.003 0.000 0.208 117 K C 1.450 177.953 176.600 -0.162 0.000 1.047 117 K CA 1.869 58.121 56.287 -0.060 0.000 0.927 117 K CB -0.056 32.403 32.500 -0.069 0.000 0.716 117 K HN 0.373 nan 8.250 nan 0.000 0.450 118 Q N -0.495 119.084 119.800 -0.369 0.000 2.226 118 Q HA -0.113 4.225 4.340 -0.003 0.000 0.204 118 Q C 1.727 177.346 176.000 -0.634 0.000 0.975 118 Q CA 1.623 57.010 55.803 -0.694 0.000 0.866 118 Q CB -0.190 27.646 28.738 -1.504 0.000 0.915 118 Q HN 0.310 nan 8.270 nan 0.000 0.440 119 F N 0.651 120.367 119.950 -0.391 0.000 2.186 119 F HA -0.154 4.371 4.527 -0.003 0.000 0.299 119 F C 1.870 177.537 175.800 -0.222 0.000 1.090 119 F CA 0.901 58.696 58.000 -0.340 0.000 1.307 119 F CB -0.289 38.560 39.000 -0.252 0.000 1.019 119 F HN 0.138 nan 8.300 nan 0.000 0.489 120 N N -0.213 118.496 118.700 0.016 0.000 2.080 120 N HA -0.130 4.608 4.740 -0.003 0.000 0.189 120 N C 1.900 177.365 175.510 -0.074 0.000 1.036 120 N CA 2.000 55.039 53.050 -0.017 0.000 0.846 120 N CB -1.042 37.429 38.487 -0.027 0.000 1.015 120 N HN 0.179 nan 8.380 nan 0.000 0.423 121 T N 0.755 115.206 114.554 -0.171 0.000 2.635 121 T HA -0.109 4.239 4.350 -0.003 0.000 0.267 121 T C 1.575 176.027 174.700 -0.414 0.000 1.040 121 T CA 1.170 63.072 62.100 -0.330 0.000 1.156 121 T CB -0.419 68.159 68.868 -0.483 0.000 0.863 121 T HN 0.161 nan 8.240 nan 0.000 0.430 122 F N 0.940 120.852 119.950 -0.064 0.000 2.780 122 F HA 0.324 4.849 4.527 -0.004 0.000 0.299 122 F C 1.879 177.819 175.800 0.233 0.000 1.146 122 F CA 0.139 58.211 58.000 0.120 0.000 1.428 122 F CB -0.499 38.666 39.000 0.274 0.000 1.115 122 F HN 0.325 nan 8.300 nan 0.000 0.583 123 G N 1.119 110.054 108.800 0.225 0.000 2.298 123 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.287 123 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.287 123 G C -0.211 174.908 174.900 0.364 0.000 1.075 123 G CA 0.421 45.654 45.100 0.223 0.000 0.960 123 G HN 0.485 nan 8.290 nan 0.000 0.502 124 F N -2.153 117.964 119.950 0.278 0.000 2.831 124 F HA 0.886 5.411 4.527 -0.004 0.000 0.318 124 F C -0.238 175.767 175.800 0.341 0.000 1.174 124 F CA -0.758 57.401 58.000 0.266 0.000 0.918 124 F CB 0.935 40.086 39.000 0.252 0.000 1.364 124 F HN 0.610 nan 8.300 nan 0.000 0.475 125 T N -1.149 113.599 114.554 0.322 0.000 2.896 125 T HA 0.712 5.060 4.350 -0.003 0.000 0.297 125 T C -3.234 171.499 174.700 0.054 0.000 1.108 125 T CA -2.109 59.961 62.100 -0.050 0.000 1.004 125 T CB 1.891 70.713 68.868 -0.076 0.000 1.159 125 T HN 0.629 nan 8.240 nan 0.000 0.499 126 P HA 0.344 nan 4.420 nan 0.000 0.271 126 P C -0.802 176.534 177.300 0.060 0.000 1.216 126 P CA -0.374 62.682 63.100 -0.073 0.000 0.776 126 P CB 0.630 32.174 31.700 -0.260 0.000 0.881 127 K N 2.120 122.613 120.400 0.155 0.000 2.238 127 K HA 0.461 4.779 4.320 -0.003 0.000 0.239 127 K C 0.384 177.105 176.600 0.202 0.000 0.987 127 K CA -0.876 55.482 56.287 0.118 0.000 0.857 127 K CB 1.605 34.141 32.500 0.060 0.000 1.154 127 K HN 0.319 nan 8.250 nan 0.000 0.439 128 R N 0.399 121.002 120.500 0.173 0.000 2.582 128 R HA 0.178 4.516 4.340 -0.003 0.000 0.271 128 R C -0.733 175.716 176.300 0.248 0.000 1.078 128 R CA -0.225 56.035 56.100 0.267 0.000 1.127 128 R CB 0.394 30.801 30.300 0.178 0.000 1.038 128 R HN 0.407 nan 8.270 nan 0.000 0.500 129 W N 1.021 122.369 121.300 0.079 0.000 2.516 129 W HA 0.292 4.950 4.660 -0.003 0.000 0.343 129 W C 0.034 176.614 176.519 0.102 0.000 1.094 129 W CA -0.485 56.915 57.345 0.092 0.000 1.250 129 W CB 1.037 30.554 29.460 0.095 0.000 1.308 129 W HN 0.572 nan 8.180 nan 0.000 0.588 130 E N 0.969 121.343 120.200 0.290 0.000 2.392 130 E HA 0.484 4.832 4.350 -0.003 0.000 0.269 130 E C -2.358 174.392 176.600 0.250 0.000 0.924 130 E CA -1.997 54.545 56.400 0.237 0.000 0.784 130 E CB 1.977 31.783 29.700 0.176 0.000 1.292 130 E HN -0.055 nan 8.360 nan 0.000 0.447 131 P HA -0.210 nan 4.420 nan 0.000 0.217 131 P C 0.874 178.277 177.300 0.171 0.000 1.151 131 P CA 1.115 64.315 63.100 0.167 0.000 0.849 131 P CB -0.031 31.753 31.700 0.140 0.000 0.787 132 F N 0.988 120.967 119.950 0.048 0.000 2.126 132 F HA -0.216 4.309 4.527 -0.004 0.000 0.299 132 F C 1.650 177.461 175.800 0.018 0.000 1.096 132 F CA 1.720 59.738 58.000 0.030 0.000 1.255 132 F CB -0.688 38.323 39.000 0.018 0.000 0.997 132 F HN -0.146 nan 8.300 nan 0.000 0.479 133 D N 0.117 120.527 120.400 0.016 0.000 2.117 133 D HA -0.153 4.485 4.640 -0.003 0.000 0.197 133 D C 2.547 178.831 176.300 -0.026 0.000 0.987 133 D CA 1.711 55.623 54.000 -0.145 0.000 0.829 133 D CB -0.589 40.062 40.800 -0.249 0.000 0.961 133 D HN 0.289 nan 8.370 nan 0.000 0.460 134 V N 1.570 121.551 119.914 0.112 0.000 2.358 134 V HA -0.195 3.923 4.120 -0.003 0.000 0.246 134 V C 2.579 178.608 176.094 -0.107 0.000 1.047 134 V CA 1.702 64.011 62.300 0.016 0.000 1.035 134 V CB -0.770 30.986 31.823 -0.111 0.000 0.658 134 V HN 0.164 nan 8.190 nan 0.000 0.452 135 A N -0.487 122.259 122.820 -0.123 0.000 1.902 135 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 135 A C 2.206 179.717 177.584 -0.121 0.000 1.181 135 A CA 1.867 53.837 52.037 -0.112 0.000 0.623 135 A CB -0.490 18.459 19.000 -0.085 0.000 0.818 135 A HN 0.382 nan 8.150 nan 0.000 0.443 136 M N -0.147 119.271 119.600 -0.303 0.000 2.213 136 M HA -0.085 4.393 4.480 -0.003 0.000 0.263 136 M C 1.985 178.165 176.300 -0.199 0.000 1.062 136 M CA 0.968 56.049 55.300 -0.365 0.000 1.105 136 M CB -1.128 31.093 32.600 -0.633 0.000 1.385 136 M HN 0.341 nan 8.290 nan 0.000 0.417 137 I N -0.881 119.631 120.570 -0.096 0.000 2.142 137 I HA -0.308 3.860 4.170 -0.003 0.000 0.240 137 I C 2.428 178.554 176.117 0.014 0.000 1.078 137 I CA 1.568 62.858 61.300 -0.016 0.000 1.343 137 I CB -1.292 36.745 38.000 0.061 0.000 1.046 137 I HN 0.180 nan 8.210 nan 0.000 0.405 138 F N 1.631 121.513 119.950 -0.112 0.000 2.113 138 F HA -0.157 4.368 4.527 -0.003 0.000 0.297 138 F C 2.468 178.221 175.800 -0.079 0.000 1.103 138 F CA 1.449 59.399 58.000 -0.083 0.000 1.248 138 F CB -0.456 38.489 39.000 -0.091 0.000 0.999 138 F HN -0.214 nan 8.300 nan 0.000 0.475 139 V N 0.627 120.521 119.914 -0.033 0.000 2.255 139 V HA -0.282 3.836 4.120 -0.003 0.000 0.247 139 V C 2.748 178.698 176.094 -0.239 0.000 1.051 139 V CA 2.131 64.345 62.300 -0.143 0.000 1.018 139 V CB -1.762 30.022 31.823 -0.064 0.000 0.641 139 V HN 0.550 nan 8.190 nan 0.000 0.445 140 G N -0.532 108.126 108.800 -0.236 0.000 2.471 140 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.219 140 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.219 140 G C 1.548 176.337 174.900 -0.185 0.000 1.125 140 G CA 1.542 46.501 45.100 -0.236 0.000 0.775 140 G HN 0.616 nan 8.290 nan 0.000 0.548 141 T N -4.015 110.433 114.554 -0.176 0.000 3.010 141 T HA 0.356 4.704 4.350 -0.003 0.000 0.257 141 T C 1.700 176.334 174.700 -0.111 0.000 1.020 141 T CA 0.575 62.602 62.100 -0.122 0.000 0.938 141 T CB 0.356 69.191 68.868 -0.055 0.000 1.049 141 T HN 0.100 nan 8.240 nan 0.000 0.522 142 M N 1.129 120.572 119.600 -0.262 0.000 2.817 142 M HA 0.667 5.145 4.480 -0.003 0.000 0.228 142 M C 2.164 178.314 176.300 -0.250 0.000 1.644 142 M CA 0.996 56.132 55.300 -0.274 0.000 1.177 142 M CB -0.293 31.921 32.600 -0.644 0.000 1.302 142 M HN 0.127 nan 8.290 nan 0.000 0.565 143 A N 0.669 123.271 122.820 -0.363 0.000 1.897 143 A HA -0.028 4.290 4.320 -0.003 0.000 0.215 143 A C 1.697 179.208 177.584 -0.121 0.000 1.181 143 A CA 1.871 53.791 52.037 -0.195 0.000 0.620 143 A CB -0.789 18.104 19.000 -0.179 0.000 0.821 143 A HN 0.622 nan 8.150 nan 0.000 0.443 144 N N -0.830 117.781 118.700 -0.148 0.000 2.395 144 N HA -0.030 4.708 4.740 -0.003 0.000 0.175 144 N C 1.703 177.115 175.510 -0.164 0.000 1.029 144 N CA 1.115 54.087 53.050 -0.130 0.000 0.897 144 N CB -0.352 38.053 38.487 -0.138 0.000 0.991 144 N HN 0.627 nan 8.380 nan 0.000 0.441 145 R N -0.191 120.185 120.500 -0.207 0.000 2.055 145 R HA 0.078 4.416 4.340 -0.003 0.000 0.228 145 R C 0.636 176.620 176.300 -0.526 0.000 1.143 145 R CA 1.315 57.179 56.100 -0.392 0.000 0.945 145 R CB -0.130 29.890 30.300 -0.467 0.000 0.841 145 R HN 0.058 nan 8.270 nan 0.000 0.429 146 F N -1.078 118.822 119.950 -0.085 0.000 2.653 146 F HA 0.331 4.856 4.527 -0.004 0.000 0.304 146 F C 1.095 176.861 175.800 -0.056 0.000 1.092 146 F CA -0.123 57.838 58.000 -0.064 0.000 1.279 146 F CB 1.144 40.105 39.000 -0.065 0.000 1.044 146 F HN 0.003 nan 8.300 nan 0.000 0.564 147 S N -1.127 114.604 115.700 0.053 0.000 3.053 147 S HA 0.074 4.542 4.470 -0.003 0.000 0.255 147 S C 0.177 174.781 174.600 0.006 0.000 0.976 147 S CA -0.133 58.091 58.200 0.039 0.000 1.159 147 S CB -0.099 63.121 63.200 0.034 0.000 1.110 147 S HN 0.169 nan 8.310 nan 0.000 0.633 148 D N 1.260 121.648 120.400 -0.019 0.000 2.670 148 D HA 0.345 4.983 4.640 -0.003 0.000 0.255 148 D C -0.553 175.732 176.300 -0.025 0.000 1.286 148 D CA 0.040 54.026 54.000 -0.024 0.000 0.830 148 D CB 0.454 41.230 40.800 -0.040 0.000 1.065 148 D HN 0.095 nan 8.370 nan 0.000 0.486 149 S N 0.260 115.950 115.700 -0.016 0.000 2.439 149 S HA 0.540 5.008 4.470 -0.003 0.000 0.282 149 S C -0.180 174.415 174.600 -0.008 0.000 1.170 149 S CA -0.303 57.887 58.200 -0.017 0.000 1.054 149 S CB 0.946 64.141 63.200 -0.008 0.000 0.956 149 S HN 0.356 nan 8.310 nan 0.000 0.490 150 T N -0.587 113.961 114.554 -0.010 0.000 2.889 150 T HA 0.541 4.889 4.350 -0.003 0.000 0.315 150 T C 0.043 174.741 174.700 -0.003 0.000 1.291 150 T CA -0.938 61.160 62.100 -0.002 0.000 1.028 150 T CB 1.591 70.461 68.868 0.003 0.000 1.235 150 T HN 0.373 nan 8.240 nan 0.000 0.491 151 S N -0.874 114.829 115.700 0.005 0.000 3.031 151 S HA 0.233 4.701 4.470 -0.003 0.000 0.253 151 S C 0.852 175.467 174.600 0.024 0.000 0.996 151 S CA -0.570 57.636 58.200 0.009 0.000 1.098 151 S CB -0.193 63.010 63.200 0.006 0.000 1.042 151 S HN 0.722 nan 8.310 nan 0.000 0.593 152 E N 1.822 122.036 120.200 0.024 0.000 2.114 152 E HA -0.160 4.188 4.350 -0.003 0.000 0.199 152 E C 1.332 177.943 176.600 0.019 0.000 1.008 152 E CA 1.893 58.311 56.400 0.030 0.000 0.810 152 E CB -0.496 29.216 29.700 0.020 0.000 0.739 152 E HN 0.633 nan 8.360 nan 0.000 0.456 153 I N 1.296 121.871 120.570 0.008 0.000 2.226 153 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 153 I C 1.927 178.047 176.117 0.006 0.000 1.100 153 I CA 0.982 62.282 61.300 0.001 0.000 1.374 153 I CB -0.206 37.792 38.000 -0.003 0.000 1.057 153 I HN 0.007 nan 8.210 nan 0.000 0.413 154 D N 0.830 121.240 120.400 0.016 0.000 2.117 154 D HA -0.139 4.499 4.640 -0.003 0.000 0.198 154 D C 1.922 178.255 176.300 0.054 0.000 0.982 154 D CA 1.103 55.118 54.000 0.026 0.000 0.828 154 D CB -0.444 40.370 40.800 0.023 0.000 0.967 154 D HN 0.274 nan 8.370 nan 0.000 0.464 155 N N 0.743 119.494 118.700 0.084 0.000 2.069 155 N HA -0.147 4.591 4.740 -0.003 0.000 0.191 155 N C 1.888 177.427 175.510 0.048 0.000 1.031 155 N CA 0.398 53.557 53.050 0.181 0.000 0.852 155 N CB -0.617 38.031 38.487 0.268 0.000 1.018 155 N HN 0.172 nan 8.380 nan 0.000 0.423 156 L N 0.823 122.030 121.223 -0.027 0.000 2.046 156 L HA -0.052 4.286 4.340 -0.003 0.000 0.208 156 L C 2.055 178.887 176.870 -0.064 0.000 1.077 156 L CA 1.637 56.420 54.840 -0.095 0.000 0.747 156 L CB -0.828 41.192 42.059 -0.065 0.000 0.896 156 L HN 0.160 nan 8.230 nan 0.000 0.432 157 A N -0.518 122.292 122.820 -0.018 0.000 1.883 157 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 157 A C 2.253 179.845 177.584 0.012 0.000 1.186 157 A CA 2.040 54.074 52.037 -0.004 0.000 0.624 157 A CB -1.102 17.901 19.000 0.006 0.000 0.822 157 A HN 0.519 nan 8.150 nan 0.000 0.444 158 L N -0.652 120.601 121.223 0.049 0.000 1.989 158 L HA -0.148 4.190 4.340 -0.003 0.000 0.211 158 L C 2.287 179.208 176.870 0.085 0.000 1.071 158 L CA 2.350 57.250 54.840 0.100 0.000 0.749 158 L CB -0.653 41.517 42.059 0.185 0.000 0.890 158 L HN 0.349 nan 8.230 nan 0.000 0.431 159 L N -0.749 120.468 121.223 -0.011 0.000 2.079 159 L HA -0.211 4.127 4.340 -0.003 0.000 0.210 159 L C 2.299 179.128 176.870 -0.069 0.000 1.081 159 L CA 2.540 57.287 54.840 -0.156 0.000 0.752 159 L CB -1.075 40.634 42.059 -0.582 0.000 0.896 159 L HN 0.408 nan 8.230 nan 0.000 0.433 160 T N -0.318 114.201 114.554 -0.058 0.000 2.746 160 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 160 T C 1.882 176.580 174.700 -0.002 0.000 1.039 160 T CA 1.295 63.375 62.100 -0.033 0.000 1.142 160 T CB -0.468 68.380 68.868 -0.034 0.000 0.866 160 T HN 0.544 nan 8.240 nan 0.000 0.444 161 A N 1.108 123.937 122.820 0.014 0.000 1.930 161 A HA 0.100 4.418 4.320 -0.003 0.000 0.217 161 A C 2.252 179.865 177.584 0.048 0.000 1.175 161 A CA 0.963 53.014 52.037 0.022 0.000 0.627 161 A CB -0.714 18.303 19.000 0.028 0.000 0.815 161 A HN 0.473 nan 8.150 nan 0.000 0.443 162 L N -0.915 120.371 121.223 0.105 0.000 2.201 162 L HA -0.146 4.192 4.340 -0.003 0.000 0.212 162 L C 2.431 179.415 176.870 0.190 0.000 1.105 162 L CA 1.341 56.309 54.840 0.213 0.000 0.775 162 L CB -0.357 41.864 42.059 0.271 0.000 0.913 162 L HN 0.353 nan 8.230 nan 0.000 0.440 163 K N -0.193 120.264 120.400 0.095 0.000 2.167 163 K HA -0.103 4.215 4.320 -0.003 0.000 0.203 163 K C 1.374 177.995 176.600 0.035 0.000 1.052 163 K CA 1.030 57.358 56.287 0.068 0.000 0.956 163 K CB 0.004 32.518 32.500 0.024 0.000 0.735 163 K HN 0.169 nan 8.250 nan 0.000 0.451 164 D N 0.557 120.962 120.400 0.008 0.000 2.317 164 D HA -0.095 4.543 4.640 -0.003 0.000 0.211 164 D C 1.647 177.910 176.300 -0.063 0.000 0.966 164 D CA 1.042 55.029 54.000 -0.021 0.000 0.876 164 D CB 0.268 41.054 40.800 -0.024 0.000 0.927 164 D HN 0.101 nan 8.370 nan 0.000 0.519 165 K N -0.870 119.466 120.400 -0.106 0.000 2.161 165 K HA 0.014 4.332 4.320 -0.003 0.000 0.205 165 K C 0.822 177.199 176.600 -0.373 0.000 1.035 165 K CA 0.615 56.721 56.287 -0.301 0.000 0.970 165 K CB -0.021 32.206 32.500 -0.456 0.000 0.866 165 K HN 0.007 nan 8.250 nan 0.000 0.461 166 Y N 0.689 121.000 120.300 0.018 0.000 2.458 166 Y HA 0.375 4.923 4.550 -0.003 0.000 0.256 166 Y C 0.578 176.487 175.900 0.015 0.000 1.159 166 Y CA 0.077 58.188 58.100 0.019 0.000 1.261 166 Y CB 0.780 39.256 38.460 0.028 0.000 1.119 166 Y HN 0.359 nan 8.280 nan 0.000 0.524 167 G N -0.318 108.550 108.800 0.115 0.000 2.781 167 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.683 167 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.683 167 G C 0.589 175.541 174.900 0.086 0.000 1.390 167 G CA -0.488 44.659 45.100 0.077 0.000 0.850 167 G HN -0.003 nan 8.290 nan 0.000 0.557 168 V N 0.781 120.725 119.914 0.051 0.000 2.231 168 V HA -0.240 3.878 4.120 -0.003 0.000 0.248 168 V C 3.030 179.149 176.094 0.042 0.000 1.054 168 V CA 3.294 65.617 62.300 0.038 0.000 1.015 168 V CB -0.961 30.873 31.823 0.019 0.000 0.638 168 V HN 0.941 nan 8.190 nan 0.000 0.444 169 S N -0.956 114.768 115.700 0.041 0.000 2.402 169 S HA -0.228 4.240 4.470 -0.003 0.000 0.229 169 S C 1.934 176.559 174.600 0.041 0.000 1.021 169 S CA 1.432 59.654 58.200 0.036 0.000 0.974 169 S CB -0.289 62.928 63.200 0.028 0.000 0.800 169 S HN 0.579 nan 8.310 nan 0.000 0.484 170 Q N 1.642 121.477 119.800 0.058 0.000 2.083 170 Q HA 0.089 4.427 4.340 -0.003 0.000 0.198 170 Q C 2.162 178.186 176.000 0.041 0.000 0.969 170 Q CA 1.675 57.505 55.803 0.046 0.000 0.838 170 Q CB -1.090 27.710 28.738 0.104 0.000 0.900 170 Q HN 0.459 nan 8.270 nan 0.000 0.436 171 G N 0.519 109.402 108.800 0.139 0.000 2.440 171 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.218 171 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.218 171 G C 1.408 176.382 174.900 0.123 0.000 1.154 171 G CA 1.252 46.459 45.100 0.178 0.000 0.767 171 G HN 0.424 nan 8.290 nan 0.000 0.552 172 M N 1.400 121.051 119.600 0.085 0.000 2.132 172 M HA 0.265 4.743 4.480 -0.003 0.000 0.263 172 M C 2.625 179.000 176.300 0.126 0.000 1.065 172 M CA 1.690 57.046 55.300 0.094 0.000 1.122 172 M CB -0.385 32.244 32.600 0.049 0.000 1.365 172 M HN 0.198 nan 8.290 nan 0.000 0.411 173 A N -1.048 121.809 122.820 0.062 0.000 1.968 173 A HA -0.023 4.295 4.320 -0.003 0.000 0.217 173 A C 2.102 179.697 177.584 0.020 0.000 1.169 173 A CA 1.631 53.691 52.037 0.038 0.000 0.638 173 A CB -1.076 17.925 19.000 0.002 0.000 0.812 173 A HN 0.385 nan 8.150 nan 0.000 0.446 174 V N -1.246 118.652 119.914 -0.027 0.000 2.358 174 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 174 V C 2.220 178.346 176.094 0.053 0.000 1.047 174 V CA 1.924 64.182 62.300 -0.070 0.000 1.035 174 V CB -1.022 30.639 31.823 -0.270 0.000 0.658 174 V HN 0.614 nan 8.190 nan 0.000 0.452 175 F N 2.247 122.192 119.950 -0.008 0.000 2.091 175 F HA -0.240 4.285 4.527 -0.003 0.000 0.299 175 F C 2.300 178.116 175.800 0.027 0.000 1.103 175 F CA 2.064 60.071 58.000 0.012 0.000 1.228 175 F CB -0.383 38.627 39.000 0.017 0.000 0.984 175 F HN 0.215 nan 8.300 nan 0.000 0.477 176 N N 0.127 118.899 118.700 0.120 0.000 2.453 176 N HA -0.179 4.559 4.740 -0.003 0.000 0.183 176 N C 1.738 177.302 175.510 0.090 0.000 1.041 176 N CA 0.959 54.056 53.050 0.079 0.000 0.900 176 N CB -0.431 38.131 38.487 0.125 0.000 0.961 176 N HN 0.580 nan 8.380 nan 0.000 0.443 177 Q N 0.139 119.972 119.800 0.056 0.000 2.302 177 Q HA 0.143 4.481 4.340 -0.003 0.000 0.202 177 Q C 1.742 177.817 176.000 0.124 0.000 0.936 177 Q CA 0.267 56.140 55.803 0.117 0.000 0.886 177 Q CB 0.365 29.128 28.738 0.043 0.000 0.986 177 Q HN 0.303 nan 8.270 nan 0.000 0.487 178 L N -0.150 121.031 121.223 -0.069 0.000 2.202 178 L HA 0.099 4.437 4.340 -0.003 0.000 0.205 178 L C 0.920 177.523 176.870 -0.445 0.000 1.083 178 L CA 0.572 55.294 54.840 -0.198 0.000 0.790 178 L CB 0.330 42.285 42.059 -0.173 0.000 0.942 178 L HN -0.112 nan 8.230 nan 0.000 0.452 179 K N 0.778 120.853 120.400 -0.542 0.000 3.029 179 K HA 0.146 4.464 4.320 -0.003 0.000 0.169 179 K C -0.924 175.413 176.600 -0.437 0.000 1.090 179 K CA -0.682 55.202 56.287 -0.672 0.000 0.883 179 K CB -0.123 31.878 32.500 -0.830 0.000 1.080 179 K HN 0.074 nan 8.250 nan 0.000 0.613 180 W N 2.183 123.365 121.300 -0.197 0.000 2.079 180 W HA 0.199 4.857 4.660 -0.003 0.000 0.354 180 W C 0.733 177.207 176.519 -0.075 0.000 1.302 180 W CA -0.987 56.290 57.345 -0.114 0.000 1.281 180 W CB 0.025 29.438 29.460 -0.078 0.000 1.165 180 W HN 0.198 nan 8.180 nan 0.000 0.603 181 L N 2.215 123.592 121.223 0.257 0.000 2.102 181 L HA 0.168 4.506 4.340 -0.003 0.000 0.202 181 L C 0.593 177.600 176.870 0.228 0.000 1.076 181 L CA 1.353 56.297 54.840 0.174 0.000 0.761 181 L CB -0.782 41.352 42.059 0.125 0.000 0.921 181 L HN 0.471 nan 8.230 nan 0.000 0.444 182 V N -2.559 117.498 119.914 0.238 0.000 3.114 182 V HA 0.623 4.741 4.120 -0.003 0.000 0.308 182 V C -0.997 175.077 176.094 -0.034 0.000 1.168 182 V CA -1.008 61.386 62.300 0.156 0.000 1.015 182 V CB 1.767 33.628 31.823 0.063 0.000 1.050 182 V HN 0.286 nan 8.190 nan 0.000 0.433 183 N N 2.711 121.320 118.700 -0.152 0.000 2.558 183 N HA 0.522 5.260 4.740 -0.003 0.000 0.285 183 N C -2.099 173.296 175.510 -0.191 0.000 1.112 183 N CA -1.602 51.199 53.050 -0.414 0.000 0.857 183 N CB 2.530 40.485 38.487 -0.887 0.000 1.376 183 N HN 0.552 nan 8.380 nan 0.000 0.526 184 P HA -0.025 nan 4.420 nan 0.000 0.230 184 P C 0.780 178.025 177.300 -0.092 0.000 1.158 184 P CA 0.765 63.805 63.100 -0.101 0.000 0.769 184 P CB 0.212 31.859 31.700 -0.089 0.000 0.807 185 S N -1.432 114.193 115.700 -0.125 0.000 2.548 185 S HA 0.325 4.793 4.470 -0.003 0.000 0.215 185 S C 1.137 175.702 174.600 -0.059 0.000 0.976 185 S CA -0.208 57.937 58.200 -0.092 0.000 0.908 185 S CB -0.689 62.445 63.200 -0.111 0.000 0.781 185 S HN 0.185 nan 8.310 nan 0.000 0.519 186 A N 3.557 126.348 122.820 -0.049 0.000 2.548 186 A HA 0.440 4.758 4.320 -0.003 0.000 0.247 186 A C -2.161 175.426 177.584 0.005 0.000 1.067 186 A CA -0.952 51.087 52.037 0.003 0.000 0.757 186 A CB -0.683 18.343 19.000 0.043 0.000 0.996 186 A HN 0.359 nan 8.150 nan 0.000 0.504 187 P HA 0.225 nan 4.420 nan 0.000 0.267 187 P C 0.055 177.363 177.300 0.013 0.000 1.209 187 P CA 0.260 63.366 63.100 0.009 0.000 0.763 187 P CB 0.576 32.283 31.700 0.011 0.000 0.816 188 T N -1.194 113.365 114.554 0.008 0.000 2.918 188 T HA 0.324 4.672 4.350 -0.003 0.000 0.286 188 T C 1.084 175.789 174.700 0.007 0.000 1.026 188 T CA -0.524 61.582 62.100 0.010 0.000 1.031 188 T CB 1.071 69.944 68.868 0.008 0.000 1.046 188 T HN 0.156 nan 8.240 nan 0.000 0.479 189 T N 1.711 116.270 114.554 0.008 0.000 2.777 189 T HA 0.132 4.480 4.350 -0.003 0.000 0.266 189 T C 0.785 175.488 174.700 0.004 0.000 1.040 189 T CA 0.893 62.996 62.100 0.005 0.000 1.141 189 T CB -0.381 68.489 68.868 0.004 0.000 0.868 189 T HN 0.585 nan 8.240 nan 0.000 0.444 190 I N 1.702 122.275 120.570 0.004 0.000 2.315 190 I HA 0.421 4.589 4.170 -0.003 0.000 0.291 190 I C 0.513 176.631 176.117 0.002 0.000 1.006 190 I CA -1.003 60.299 61.300 0.003 0.000 1.265 190 I CB 1.054 39.057 38.000 0.004 0.000 1.387 190 I HN 0.083 nan 8.210 nan 0.000 0.475 191 A N 5.463 128.284 122.820 0.001 0.000 2.466 191 A HA 0.178 4.496 4.320 -0.003 0.000 0.238 191 A C 1.411 178.995 177.584 -0.001 0.000 1.074 191 A CA -0.125 51.912 52.037 -0.001 0.000 0.774 191 A CB 0.358 19.357 19.000 -0.001 0.000 1.015 191 A HN 0.790 nan 8.150 nan 0.000 0.498 192 V N -0.550 119.362 119.914 -0.003 0.000 2.490 192 V HA -0.254 3.864 4.120 -0.003 0.000 0.250 192 V C 1.894 177.987 176.094 -0.003 0.000 1.061 192 V CA 2.196 64.494 62.300 -0.004 0.000 1.064 192 V CB -1.482 30.337 31.823 -0.007 0.000 0.670 192 V HN 0.828 nan 8.190 nan 0.000 0.461 193 Q N 0.930 120.728 119.800 -0.003 0.000 2.181 193 Q HA -0.134 4.204 4.340 -0.003 0.000 0.205 193 Q C 2.138 178.137 176.000 -0.001 0.000 0.980 193 Q CA 1.894 57.696 55.803 -0.002 0.000 0.862 193 Q CB -0.523 28.213 28.738 -0.002 0.000 0.905 193 Q HN 0.732 nan 8.270 nan 0.000 0.429 194 E N 0.368 120.568 120.200 -0.000 0.000 2.021 194 E HA 0.039 4.387 4.350 -0.003 0.000 0.189 194 E C 0.766 177.367 176.600 0.001 0.000 0.980 194 E CA 1.315 57.715 56.400 0.001 0.000 0.803 194 E CB -0.011 29.690 29.700 0.001 0.000 0.766 194 E HN 0.364 nan 8.360 nan 0.000 0.449 195 S N 0.000 115.701 115.700 0.001 0.000 2.498 195 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 195 S CA 0.000 58.201 58.200 0.002 0.000 1.107 195 S CB 0.000 63.202 63.200 0.003 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517