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 1eol_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEIXIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKEXXXG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQF 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.099 174.090 0.015 0.000 1.270 1 c CA 0.000 56.309 56.329 -0.033 0.000 1.963 1 c CB 0.000 42.441 42.510 -0.116 0.000 2.134 2 G N 1.142 109.977 108.800 0.057 0.000 2.189 2 G HA2 -0.212 3.750 3.960 0.003 0.000 0.267 2 G HA3 -0.212 3.750 3.960 0.003 0.000 0.267 2 G C -0.274 174.840 174.900 0.355 0.000 0.975 2 G CA 0.765 45.915 45.100 0.084 0.000 0.644 2 G HN 1.395 nan 8.290 nan 0.000 0.537 3 L N 1.134 122.551 121.223 0.323 0.000 2.277 3 L HA 0.480 4.821 4.340 0.003 0.000 0.284 3 L C 0.844 177.736 176.870 0.037 0.000 1.028 3 L CA -0.894 54.073 54.840 0.212 0.000 0.835 3 L CB 1.156 43.285 42.059 0.117 0.000 1.215 3 L HN 0.083 nan 8.230 nan 0.000 0.425 4 R N 3.845 124.425 120.500 0.134 0.000 2.347 4 R HA 0.140 4.482 4.340 0.003 0.000 0.304 4 R C -1.598 174.635 176.300 -0.112 0.000 1.072 4 R CA -1.546 54.537 56.100 -0.027 0.000 0.980 4 R CB 0.575 30.932 30.300 0.094 0.000 0.986 4 R HN 0.300 nan 8.270 nan 0.000 0.448 5 P HA -0.189 nan 4.420 nan 0.000 0.216 5 P C 0.657 177.831 177.300 -0.210 0.000 1.153 5 P CA 1.417 64.379 63.100 -0.231 0.000 0.858 5 P CB 0.197 31.741 31.700 -0.260 0.000 0.789 6 L N -4.174 116.897 121.223 -0.252 0.000 2.591 6 L HA 0.086 4.428 4.340 0.003 0.000 0.228 6 L C 1.297 177.715 176.870 -0.753 0.000 1.133 6 L CA 0.522 55.076 54.840 -0.476 0.000 0.880 6 L CB -0.266 41.450 42.059 -0.573 0.000 1.033 6 L HN -0.028 nan 8.230 nan 0.000 0.450 7 F N -0.814 119.094 119.950 -0.071 0.000 2.009 7 F HA 0.125 4.654 4.527 0.002 0.000 0.228 7 F C 2.187 177.994 175.800 0.013 0.000 1.168 7 F CA -0.248 57.743 58.000 -0.015 0.000 1.286 7 F CB -0.256 38.753 39.000 0.015 0.000 1.725 7 F HN -0.298 nan 8.300 nan 0.000 0.418 8 E N 1.116 121.471 120.200 0.259 0.000 2.058 8 E HA -0.162 4.190 4.350 0.003 0.000 0.194 8 E C 1.813 178.454 176.600 0.069 0.000 0.997 8 E CA 1.369 57.865 56.400 0.160 0.000 0.801 8 E CB -0.206 29.602 29.700 0.179 0.000 0.746 8 E HN 0.102 nan 8.360 nan 0.000 0.450 9 K N 0.448 120.862 120.400 0.023 0.000 2.280 9 K HA -0.098 4.223 4.320 0.003 0.000 0.202 9 K C 1.274 177.858 176.600 -0.028 0.000 1.047 9 K CA 1.010 57.287 56.287 -0.017 0.000 0.942 9 K CB 0.016 32.480 32.500 -0.062 0.000 0.739 9 K HN 0.139 nan 8.250 nan 0.000 0.457 10 K N -0.228 120.150 120.400 -0.037 0.000 2.358 10 K HA 0.097 4.419 4.320 0.003 0.000 0.200 10 K C 0.254 176.842 176.600 -0.021 0.000 1.030 10 K CA -0.009 56.247 56.287 -0.051 0.000 1.097 10 K CB 0.698 33.134 32.500 -0.107 0.000 0.862 10 K HN -0.109 nan 8.250 nan 0.000 0.534 11 S N 0.901 116.609 115.700 0.013 0.000 3.672 11 S HA -0.125 4.346 4.470 0.003 0.000 0.319 11 S C -0.250 174.378 174.600 0.048 0.000 1.151 11 S CA 0.230 58.450 58.200 0.033 0.000 0.911 11 S CB -1.301 61.908 63.200 0.015 0.000 0.939 11 S HN 0.255 nan 8.310 nan 0.000 0.524 12 L N 1.180 122.445 121.223 0.069 0.000 2.325 12 L HA 0.635 4.977 4.340 0.003 0.000 0.278 12 L C 0.729 177.767 176.870 0.279 0.000 1.023 12 L CA -0.798 54.105 54.840 0.106 0.000 0.811 12 L CB 1.468 43.519 42.059 -0.012 0.000 1.249 12 L HN 0.290 nan 8.230 nan 0.000 0.431 13 E N 1.777 122.132 120.200 0.258 0.000 2.664 13 E HA 0.599 4.951 4.350 0.003 0.000 0.245 13 E C -0.156 176.602 176.600 0.264 0.000 1.016 13 E CA -1.085 55.466 56.400 0.252 0.000 0.963 13 E CB 1.659 31.437 29.700 0.129 0.000 1.360 13 E HN 0.331 nan 8.360 nan 0.000 0.472 17 V N 5.841 125.789 119.914 0.056 0.000 2.427 17 V HA 0.478 4.599 4.120 0.003 0.000 0.286 17 V C 0.874 177.001 176.094 0.054 0.000 1.034 17 V CA -0.302 62.028 62.300 0.050 0.000 0.893 17 V CB 1.403 33.255 31.823 0.049 0.000 0.982 17 V HN 0.858 nan 8.190 nan 0.000 0.452 18 E N 1.693 121.918 120.200 0.042 0.000 2.791 18 E HA -0.176 4.175 4.350 0.003 0.000 0.271 18 E C 0.548 177.172 176.600 0.041 0.000 1.044 18 E CA 0.983 57.406 56.400 0.038 0.000 0.814 18 E CB -1.020 28.706 29.700 0.043 0.000 1.400 18 E HN 1.006 nan 8.360 nan 0.000 0.423 19 G N -0.204 108.617 108.800 0.034 0.000 2.606 19 G HA2 0.700 4.662 3.960 0.003 0.000 0.262 19 G HA3 0.700 4.662 3.960 0.003 0.000 0.262 19 G C -0.057 174.850 174.900 0.013 0.000 1.394 19 G CA 0.396 45.511 45.100 0.026 0.000 1.044 19 G HN 0.361 nan 8.290 nan 0.000 0.553 20 S N -1.332 114.369 115.700 0.001 0.000 2.638 20 S HA 0.483 4.954 4.470 0.003 0.000 0.274 20 S C -1.648 172.945 174.600 -0.012 0.000 1.157 20 S CA -0.865 57.336 58.200 0.000 0.000 0.826 20 S CB 1.954 65.156 63.200 0.005 0.000 1.139 20 S HN 0.353 nan 8.310 nan 0.000 0.474 21 D N 1.647 122.048 120.400 0.001 0.000 2.455 21 D HA 0.501 5.143 4.640 0.003 0.000 0.241 21 D C 0.507 176.820 176.300 0.022 0.000 1.138 21 D CA 0.511 54.516 54.000 0.009 0.000 0.877 21 D CB 0.852 41.677 40.800 0.043 0.000 1.187 21 D HN 0.856 nan 8.370 nan 0.000 0.451 22 A N 2.883 125.719 122.820 0.025 0.000 2.332 22 A HA 0.251 4.573 4.320 0.003 0.000 0.258 22 A C 0.487 178.152 177.584 0.134 0.000 1.087 22 A CA -0.441 51.611 52.037 0.026 0.000 0.802 22 A CB 0.402 19.383 19.000 -0.032 0.000 1.042 22 A HN 0.546 nan 8.150 nan 0.000 0.489 23 E N 0.517 120.741 120.200 0.041 0.000 2.349 23 E HA 0.258 4.610 4.350 0.003 0.000 0.262 23 E C -0.294 176.315 176.600 0.014 0.000 1.088 23 E CA -0.633 55.805 56.400 0.063 0.000 0.899 23 E CB 0.669 30.447 29.700 0.130 0.000 1.044 23 E HN 0.466 nan 8.360 nan 0.000 0.420 24 I N 1.885 122.407 120.570 -0.080 0.000 2.683 24 I HA -0.035 4.137 4.170 0.003 0.000 0.286 24 I C 1.470 177.640 176.117 0.088 0.000 1.175 24 I CA 1.052 62.262 61.300 -0.150 0.000 1.429 24 I CB -0.318 37.598 38.000 -0.140 0.000 1.371 24 I HN 0.934 nan 8.210 nan 0.000 0.569 25 G N 5.489 114.350 108.800 0.102 0.000 2.155 25 G HA2 -0.346 3.616 3.960 0.003 0.000 0.257 25 G HA3 -0.346 3.616 3.960 0.003 0.000 0.257 25 G C 0.990 175.938 174.900 0.081 0.000 0.983 25 G CA 0.647 45.808 45.100 0.102 0.000 0.676 25 G HN 0.635 nan 8.290 nan 0.000 0.528 26 M N -0.043 119.531 119.600 -0.043 0.000 2.319 26 M HA 0.143 4.625 4.480 0.003 0.000 0.265 26 M C 0.665 176.576 176.300 -0.648 0.000 1.068 26 M CA 1.780 56.845 55.300 -0.392 0.000 1.118 26 M CB 0.226 32.606 32.600 -0.366 0.000 1.395 26 M HN 0.172 nan 8.290 nan 0.000 0.435 27 S N 0.931 116.242 115.700 -0.649 0.000 2.204 27 S HA 0.288 4.760 4.470 0.003 0.000 0.147 27 S C -2.028 171.950 174.600 -1.036 0.000 1.711 27 S CA -0.965 56.582 58.200 -1.088 0.000 1.274 27 S CB 0.997 63.805 63.200 -0.654 0.000 1.257 27 S HN 0.280 nan 8.310 nan 0.000 0.404 28 P HA -0.002 nan 4.420 nan 0.000 0.239 28 P C 0.443 177.565 177.300 -0.297 0.000 1.184 28 P CA 0.486 63.288 63.100 -0.497 0.000 0.760 28 P CB -0.246 31.273 31.700 -0.301 0.000 0.884 29 W N -1.102 120.199 121.300 0.001 0.000 3.211 29 W HA 0.425 5.087 4.660 0.003 0.000 0.292 29 W C 0.589 177.140 176.519 0.053 0.000 1.268 29 W CA -0.620 56.734 57.345 0.015 0.000 1.702 29 W CB -1.352 28.102 29.460 -0.010 0.000 1.092 29 W HN -0.181 nan 8.180 nan 0.000 0.643 30 Q N 2.378 122.185 119.800 0.011 0.000 2.274 30 Q HA 0.314 4.655 4.340 0.003 0.000 0.280 30 Q C -0.711 175.426 176.000 0.228 0.000 1.047 30 Q CA 0.308 56.175 55.803 0.108 0.000 0.907 30 Q CB 0.887 29.564 28.738 -0.100 0.000 1.171 30 Q HN 0.120 nan 8.270 nan 0.000 0.381 31 V N 5.248 125.336 119.914 0.289 0.000 2.864 31 V HA 0.469 4.591 4.120 0.003 0.000 0.314 31 V C -0.443 175.888 176.094 0.394 0.000 1.073 31 V CA -0.948 61.534 62.300 0.304 0.000 0.956 31 V CB 2.055 34.018 31.823 0.234 0.000 1.023 31 V HN 0.932 nan 8.190 nan 0.000 0.435 32 M N 4.096 123.876 119.600 0.299 0.000 2.114 32 M HA 0.508 4.990 4.480 0.003 0.000 0.332 32 M C -1.332 175.091 176.300 0.204 0.000 1.014 32 M CA -0.554 54.895 55.300 0.247 0.000 0.956 32 M CB 0.971 33.529 32.600 -0.069 0.000 1.551 32 M HN 0.589 nan 8.290 nan 0.000 0.427 33 L N 5.692 127.044 121.223 0.215 0.000 2.315 33 L HA 0.354 4.696 4.340 0.003 0.000 0.283 33 L C -1.459 175.538 176.870 0.211 0.000 1.089 33 L CA -0.041 54.903 54.840 0.173 0.000 0.833 33 L CB 0.393 42.524 42.059 0.121 0.000 1.170 33 L HN 0.680 nan 8.230 nan 0.000 0.442 34 F N 4.663 124.619 119.950 0.010 0.000 2.508 34 F HA 0.505 5.033 4.527 0.002 0.000 0.325 34 F C 0.488 176.283 175.800 -0.009 0.000 1.090 34 F CA -0.559 57.435 58.000 -0.010 0.000 0.945 34 F CB 1.475 40.458 39.000 -0.027 0.000 1.156 34 F HN 0.402 nan 8.300 nan 0.000 0.463 35 R N 1.324 121.598 120.500 -0.377 0.000 2.527 35 R HA 0.337 4.678 4.340 0.003 0.000 0.236 35 R C 1.063 177.290 176.300 -0.121 0.000 1.257 35 R CA 0.516 56.483 56.100 -0.223 0.000 1.088 35 R CB 0.870 31.002 30.300 -0.281 0.000 1.396 35 R HN 1.014 nan 8.270 nan 0.000 0.571 36 S N 0.472 116.150 115.700 -0.036 0.000 4.087 36 S HA -0.232 4.239 4.470 0.003 0.000 0.538 36 S C -1.705 172.864 174.600 -0.052 0.000 0.945 36 S CA 1.256 59.433 58.200 -0.038 0.000 3.411 36 S CB -2.748 60.428 63.200 -0.040 0.000 2.332 36 S HN 0.704 nan 8.310 nan 0.000 0.465 37 P HA 0.374 nan 4.420 nan 0.000 0.274 37 P C -0.697 176.517 177.300 -0.143 0.000 1.291 37 P CA -0.079 62.973 63.100 -0.080 0.000 0.815 37 P CB 0.400 32.054 31.700 -0.076 0.000 0.897 38 Q N 2.597 122.341 119.800 -0.093 0.000 2.608 38 Q HA -0.072 4.270 4.340 0.003 0.000 0.301 38 Q C -0.368 175.402 176.000 -0.384 0.000 1.257 38 Q CA 1.297 57.036 55.803 -0.107 0.000 1.044 38 Q CB -0.308 28.524 28.738 0.157 0.000 1.232 38 Q HN 0.420 nan 8.270 nan 0.000 0.448 39 E N 1.602 121.256 120.200 -0.909 0.000 2.383 39 E HA 0.326 4.677 4.350 0.003 0.000 0.275 39 E C -1.295 174.712 176.600 -0.989 0.000 0.918 39 E CA -0.994 54.962 56.400 -0.739 0.000 0.764 39 E CB 1.470 30.966 29.700 -0.341 0.000 1.252 39 E HN 0.399 nan 8.360 nan 0.000 0.449 40 L N 4.163 125.146 121.223 -0.400 0.000 2.367 40 L HA 0.206 4.548 4.340 0.003 0.000 0.275 40 L C -0.134 176.689 176.870 -0.079 0.000 1.129 40 L CA 0.302 55.087 54.840 -0.092 0.000 0.839 40 L CB 0.632 42.741 42.059 0.084 0.000 1.133 40 L HN 0.773 nan 8.230 nan 0.000 0.453 41 L N 4.357 125.566 121.223 -0.024 0.000 2.435 41 L HA 0.211 4.553 4.340 0.003 0.000 0.195 41 L C 0.117 177.026 176.870 0.066 0.000 1.072 41 L CA 0.455 55.295 54.840 -0.001 0.000 0.833 41 L CB 0.839 42.886 42.059 -0.020 0.000 1.081 41 L HN 0.662 nan 8.230 nan 0.000 0.485 42 c N -2.037 116.624 118.600 0.102 0.000 3.314 42 c HA 0.632 5.204 4.570 0.003 0.000 0.344 42 c C 0.381 174.588 174.090 0.195 0.000 1.461 42 c CA -0.881 55.526 56.329 0.129 0.000 1.249 42 c CB 0.959 43.505 42.510 0.061 0.000 1.632 42 c HN 0.476 nan 8.230 nan 0.000 0.452 43 G N -0.157 108.764 108.800 0.202 0.000 2.531 43 G HA2 0.872 4.834 3.960 0.003 0.000 0.313 43 G HA3 0.872 4.834 3.960 0.003 0.000 0.313 43 G C -0.638 174.381 174.900 0.198 0.000 1.238 43 G CA 0.412 45.660 45.100 0.248 0.000 0.994 43 G HN 1.629 nan 8.290 nan 0.000 0.493 44 A N -1.097 121.853 122.820 0.217 0.000 2.467 44 A HA 0.849 5.170 4.320 0.003 0.000 0.301 44 A C -0.480 177.241 177.584 0.227 0.000 1.126 44 A CA 0.208 52.364 52.037 0.198 0.000 0.632 44 A CB 0.921 20.031 19.000 0.184 0.000 1.331 44 A HN 2.171 nan 8.150 nan 0.000 0.482 45 S N -0.833 115.003 115.700 0.228 0.000 2.541 45 S HA 0.662 5.134 4.470 0.003 0.000 0.271 45 S C -1.399 173.349 174.600 0.245 0.000 1.133 45 S CA -0.545 57.811 58.200 0.260 0.000 0.876 45 S CB 1.411 64.757 63.200 0.243 0.000 1.105 45 S HN 1.841 nan 8.310 nan 0.000 0.470 46 L N 3.249 124.635 121.223 0.272 0.000 2.261 46 L HA 0.538 4.880 4.340 0.003 0.000 0.289 46 L C 0.617 177.601 176.870 0.190 0.000 1.059 46 L CA -0.418 54.566 54.840 0.239 0.000 0.816 46 L CB 0.354 42.552 42.059 0.233 0.000 1.191 46 L HN 0.853 nan 8.230 nan 0.000 0.431 47 I N 1.103 121.789 120.570 0.192 0.000 3.941 47 I HA 0.375 4.546 4.170 0.003 0.000 0.321 47 I C 0.419 176.626 176.117 0.150 0.000 1.284 47 I CA 0.279 61.658 61.300 0.132 0.000 1.226 47 I CB -0.004 38.068 38.000 0.120 0.000 1.045 47 I HN 0.600 nan 8.210 nan 0.000 0.420 48 S N 0.412 116.260 115.700 0.247 0.000 2.683 48 S HA 0.162 4.634 4.470 0.003 0.000 0.269 48 S C 0.049 174.894 174.600 0.408 0.000 1.165 48 S CA -0.036 58.353 58.200 0.315 0.000 0.840 48 S CB 0.861 64.260 63.200 0.331 0.000 1.169 48 S HN 0.274 nan 8.310 nan 0.000 0.490 49 D N 0.123 120.761 120.400 0.397 0.000 2.310 49 D HA -0.071 4.571 4.640 0.003 0.000 0.212 49 D C 1.130 177.507 176.300 0.128 0.000 0.965 49 D CA 0.831 54.963 54.000 0.220 0.000 0.879 49 D CB -0.162 40.600 40.800 -0.063 0.000 0.921 49 D HN 0.575 nan 8.370 nan 0.000 0.510 50 R N -1.876 118.705 120.500 0.134 0.000 2.549 50 R HA 0.208 4.549 4.340 0.003 0.000 0.361 50 R C -0.955 175.203 176.300 -0.236 0.000 0.969 50 R CA -0.457 55.601 56.100 -0.070 0.000 1.158 50 R CB 0.583 30.782 30.300 -0.169 0.000 1.456 50 R HN -0.035 nan 8.270 nan 0.000 0.540 51 W N 0.140 121.507 121.300 0.113 0.000 2.739 51 W HA 0.500 5.161 4.660 0.002 0.000 0.331 51 W C -0.838 175.754 176.519 0.121 0.000 1.049 51 W CA -0.704 56.706 57.345 0.109 0.000 1.234 51 W CB 1.926 31.438 29.460 0.087 0.000 1.404 51 W HN -0.352 nan 8.180 nan 0.000 0.477 52 V N 4.719 124.853 119.914 0.368 0.000 2.604 52 V HA 0.449 4.571 4.120 0.003 0.000 0.305 52 V C -0.852 175.417 176.094 0.292 0.000 1.043 52 V CA -1.060 61.407 62.300 0.278 0.000 0.888 52 V CB 1.595 33.538 31.823 0.200 0.000 0.995 52 V HN 0.360 nan 8.190 nan 0.000 0.429 53 L N 4.317 125.690 121.223 0.250 0.000 2.317 53 L HA 0.892 5.233 4.340 0.003 0.000 0.281 53 L C -0.045 176.945 176.870 0.200 0.000 1.024 53 L CA 0.922 55.904 54.840 0.236 0.000 0.810 53 L CB 1.866 44.054 42.059 0.215 0.000 1.240 53 L HN 0.863 nan 8.230 nan 0.000 0.427 54 T N 2.757 117.420 114.554 0.181 0.000 2.671 54 T HA 0.791 5.142 4.350 0.003 0.000 0.300 54 T C -1.404 173.337 174.700 0.068 0.000 1.238 54 T CA -0.055 62.116 62.100 0.118 0.000 1.020 54 T CB 1.115 70.034 68.868 0.085 0.000 1.503 54 T HN 0.880 nan 8.240 nan 0.000 0.497 55 A N 0.664 123.465 122.820 -0.032 0.000 2.327 55 A HA 0.717 5.039 4.320 0.003 0.000 0.283 55 A C 1.451 178.897 177.584 -0.231 0.000 1.127 55 A CA 0.263 52.231 52.037 -0.115 0.000 0.810 55 A CB 0.296 19.163 19.000 -0.221 0.000 1.066 55 A HN 1.207 nan 8.150 nan 0.000 0.492 56 A N 1.222 123.875 122.820 -0.279 0.000 2.015 56 A HA -0.127 4.194 4.320 0.003 0.000 0.219 56 A C 1.752 179.097 177.584 -0.398 0.000 1.163 56 A CA 1.648 53.402 52.037 -0.473 0.000 0.646 56 A CB -0.969 17.424 19.000 -1.011 0.000 0.806 56 A HN 1.076 nan 8.150 nan 0.000 0.448 57 H N -1.879 117.077 119.070 -0.191 0.000 2.521 57 H HA -0.083 4.474 4.556 0.002 0.000 0.286 57 H C 1.753 177.095 175.328 0.023 0.000 1.034 57 H CA 1.367 57.440 56.048 0.042 0.000 1.278 57 H CB -0.713 29.145 29.762 0.159 0.000 1.386 57 H HN 0.423 nan 8.280 nan 0.000 0.567 58 c N 1.203 119.598 118.600 -0.341 0.000 2.446 58 c HA 0.189 4.761 4.570 0.003 0.000 0.279 58 c C 1.500 175.548 174.090 -0.070 0.000 1.366 58 c CA -0.138 56.081 56.329 -0.183 0.000 1.763 58 c CB -0.707 41.674 42.510 -0.215 0.000 1.929 58 c HN 0.332 nan 8.230 nan 0.000 0.509 59 L N 0.356 121.533 121.223 -0.077 0.000 2.358 59 L HA 0.456 4.798 4.340 0.003 0.000 0.268 59 L C 0.663 177.510 176.870 -0.038 0.000 1.032 59 L CA -0.132 54.678 54.840 -0.049 0.000 0.805 59 L CB 1.098 43.127 42.059 -0.050 0.000 1.253 59 L HN 0.124 nan 8.230 nan 0.000 0.452 60 T N -3.466 111.065 114.554 -0.038 0.000 2.923 60 T HA 0.285 4.637 4.350 0.003 0.000 0.281 60 T C 0.736 175.410 174.700 -0.042 0.000 0.995 60 T CA -0.677 61.397 62.100 -0.043 0.000 0.985 60 T CB 1.499 70.343 68.868 -0.040 0.000 1.114 60 T HN 0.542 nan 8.240 nan 0.000 0.548 61 E N 0.804 120.972 120.200 -0.054 0.000 2.114 61 E HA -0.149 4.203 4.350 0.003 0.000 0.199 61 E C 1.713 178.293 176.600 -0.033 0.000 1.008 61 E CA 1.538 57.907 56.400 -0.051 0.000 0.810 61 E CB -0.297 29.362 29.700 -0.069 0.000 0.739 61 E HN 0.555 nan 8.360 nan 0.000 0.456 62 N N 0.706 119.388 118.700 -0.030 0.000 2.521 62 N HA -0.061 4.681 4.740 0.003 0.000 0.188 62 N C 0.242 175.742 175.510 -0.016 0.000 1.146 62 N CA 0.547 53.585 53.050 -0.021 0.000 0.893 62 N CB 0.217 38.691 38.487 -0.021 0.000 0.975 62 N HN 0.190 nan 8.380 nan 0.000 0.451 63 D N 0.017 120.406 120.400 -0.018 0.000 2.360 63 D HA 0.165 4.806 4.640 0.003 0.000 0.210 63 D C 0.379 176.673 176.300 -0.009 0.000 1.047 63 D CA 0.290 54.279 54.000 -0.018 0.000 0.854 63 D CB 1.070 41.853 40.800 -0.027 0.000 0.936 63 D HN 0.207 nan 8.370 nan 0.000 0.514 64 L N 0.428 121.652 121.223 0.002 0.000 2.327 64 L HA 0.593 4.935 4.340 0.003 0.000 0.258 64 L C -0.573 176.325 176.870 0.048 0.000 1.024 64 L CA -1.111 53.745 54.840 0.027 0.000 0.825 64 L CB 2.466 44.538 42.059 0.021 0.000 1.386 64 L HN -0.220 nan 8.230 nan 0.000 0.417 65 L N -0.274 121.004 121.223 0.091 0.000 2.518 65 L HA 0.907 5.249 4.340 0.003 0.000 0.257 65 L C -1.118 175.820 176.870 0.113 0.000 0.980 65 L CA -0.970 53.922 54.840 0.087 0.000 0.837 65 L CB 2.178 44.288 42.059 0.084 0.000 1.410 65 L HN 0.421 nan 8.230 nan 0.000 0.410 66 V N -0.143 119.819 119.914 0.080 0.000 2.513 66 V HA 0.684 4.805 4.120 0.003 0.000 0.299 66 V C -0.397 175.728 176.094 0.052 0.000 1.035 66 V CA -0.598 61.755 62.300 0.088 0.000 0.889 66 V CB 1.544 33.425 31.823 0.096 0.000 0.988 66 V HN 0.925 nan 8.190 nan 0.000 0.440 67 R N 4.911 125.431 120.500 0.032 0.000 2.288 67 R HA 0.719 5.061 4.340 0.003 0.000 0.326 67 R C -1.032 175.291 176.300 0.039 0.000 0.959 67 R CA -0.465 55.620 56.100 -0.024 0.000 0.834 67 R CB 1.720 31.918 30.300 -0.170 0.000 1.157 67 R HN 0.779 nan 8.270 nan 0.000 0.470 68 I N 0.726 121.335 120.570 0.065 0.000 2.493 68 I HA 0.455 4.627 4.170 0.003 0.000 0.298 68 I C 1.026 177.205 176.117 0.102 0.000 0.998 68 I CA -0.507 60.863 61.300 0.116 0.000 1.137 68 I CB 2.017 40.101 38.000 0.140 0.000 1.310 68 I HN 0.889 nan 8.210 nan 0.000 0.445 69 G N 3.556 112.436 108.800 0.133 0.000 2.144 69 G HA2 -0.199 3.762 3.960 0.003 0.000 0.218 69 G HA3 -0.199 3.762 3.960 0.003 0.000 0.218 69 G C 0.101 175.048 174.900 0.078 0.000 0.988 69 G CA -0.495 44.680 45.100 0.124 0.000 0.659 69 G HN 0.588 nan 8.290 nan 0.000 0.522 70 K N -1.102 119.377 120.400 0.132 0.000 2.126 70 K HA 0.597 4.918 4.320 0.003 0.000 0.257 70 K C 0.745 177.568 176.600 0.371 0.000 1.007 70 K CA -0.103 56.268 56.287 0.140 0.000 0.928 70 K CB 1.058 33.538 32.500 -0.033 0.000 1.013 70 K HN 0.326 nan 8.250 nan 0.000 0.473 71 H N -0.716 118.464 119.070 0.182 0.000 2.276 71 H HA 0.119 4.677 4.556 0.004 0.000 0.199 71 H C -0.023 175.490 175.328 0.308 0.000 0.867 71 H CA 0.160 56.349 56.048 0.236 0.000 0.948 71 H CB 0.441 30.235 29.762 0.054 0.000 1.251 71 H HN 0.448 nan 8.280 nan 0.000 0.388 72 S N 0.776 116.521 115.700 0.074 0.000 2.548 72 S HA 0.156 4.627 4.470 0.003 0.000 0.277 72 S C 1.411 175.905 174.600 -0.176 0.000 1.315 72 S CA -0.264 57.912 58.200 -0.040 0.000 1.050 72 S CB 0.948 64.119 63.200 -0.049 0.000 0.918 72 S HN 0.541 nan 8.310 nan 0.000 0.497 73 R N 2.059 122.451 120.500 -0.181 0.000 2.055 73 R HA -0.065 4.277 4.340 0.003 0.000 0.228 73 R C 2.107 178.230 176.300 -0.295 0.000 1.143 73 R CA 2.176 58.026 56.100 -0.417 0.000 0.945 73 R CB -0.887 29.349 30.300 -0.107 0.000 0.841 73 R HN 0.835 nan 8.270 nan 0.000 0.429 74 T N -1.741 112.732 114.554 -0.135 0.000 3.035 74 T HA 0.169 4.521 4.350 0.003 0.000 0.259 74 T C 0.644 175.301 174.700 -0.072 0.000 1.078 74 T CA -0.150 61.906 62.100 -0.073 0.000 1.132 74 T CB 0.028 68.884 68.868 -0.020 0.000 0.900 74 T HN -0.010 nan 8.240 nan 0.000 0.480 75 R N 1.442 121.892 120.500 -0.084 0.000 2.389 75 R HA 0.468 4.810 4.340 0.003 0.000 0.295 75 R C -0.071 176.179 176.300 -0.084 0.000 1.075 75 R CA -0.803 55.260 56.100 -0.060 0.000 1.005 75 R CB -0.134 30.131 30.300 -0.058 0.000 0.987 75 R HN 0.454 nan 8.270 nan 0.000 0.452 76 Y N 2.255 122.479 120.300 -0.128 0.000 2.557 76 Y HA 0.395 4.946 4.550 0.002 0.000 0.436 76 Y C -0.113 175.721 175.900 -0.111 0.000 1.403 76 Y CA -0.439 57.574 58.100 -0.144 0.000 1.960 76 Y CB 0.603 38.990 38.460 -0.122 0.000 1.785 76 Y HN 0.501 nan 8.280 nan 0.000 0.640 77 R N 1.022 121.094 120.500 -0.714 0.000 2.560 77 R HA 0.211 4.552 4.340 0.003 0.000 0.267 77 R C -0.848 175.316 176.300 -0.226 0.000 1.150 77 R CA 0.223 56.064 56.100 -0.431 0.000 0.997 77 R CB 0.309 30.548 30.300 -0.101 0.000 1.250 77 R HN 1.000 nan 8.270 nan 0.000 0.433 78 N N 2.149 120.765 118.700 -0.140 0.000 2.965 78 N HA -0.240 4.502 4.740 0.003 0.000 0.232 78 N C 0.412 175.874 175.510 -0.080 0.000 0.913 78 N CA 1.387 54.396 53.050 -0.070 0.000 0.981 78 N CB -0.685 37.775 38.487 -0.045 0.000 1.077 78 N HN 0.515 nan 8.380 nan 0.000 0.589 79 I N 0.451 120.921 120.570 -0.166 0.000 3.518 79 I HA 0.017 4.189 4.170 0.003 0.000 0.260 79 I C 1.012 177.059 176.117 -0.116 0.000 1.148 79 I CA -0.040 61.149 61.300 -0.185 0.000 1.440 79 I CB 0.107 37.880 38.000 -0.379 0.000 1.485 79 I HN 0.149 nan 8.210 nan 0.000 0.456 80 E N 2.869 122.961 120.200 -0.180 0.000 2.349 80 E HA 0.303 4.654 4.350 0.003 0.000 0.262 80 E C -0.687 175.892 176.600 -0.035 0.000 1.088 80 E CA -0.508 55.829 56.400 -0.104 0.000 0.899 80 E CB 1.056 30.656 29.700 -0.166 0.000 1.044 80 E HN -0.061 nan 8.360 nan 0.000 0.420 81 K N 2.228 122.640 120.400 0.020 0.000 2.371 81 K HA 0.475 4.797 4.320 0.003 0.000 0.251 81 K C -0.756 175.872 176.600 0.046 0.000 0.934 81 K CA -0.722 55.595 56.287 0.049 0.000 0.798 81 K CB 1.872 34.412 32.500 0.066 0.000 1.204 81 K HN 0.587 nan 8.250 nan 0.000 0.427 82 I N 1.425 122.024 120.570 0.048 0.000 2.441 82 I HA 0.296 4.468 4.170 0.003 0.000 0.295 82 I C -0.139 175.994 176.117 0.027 0.000 0.994 82 I CA -0.456 60.862 61.300 0.030 0.000 1.144 82 I CB 1.992 40.003 38.000 0.018 0.000 1.314 82 I HN 0.377 nan 8.210 nan 0.000 0.445 83 S N 6.078 121.794 115.700 0.027 0.000 2.568 83 S HA 0.646 5.118 4.470 0.003 0.000 0.293 83 S C -0.602 174.006 174.600 0.013 0.000 1.089 83 S CA -0.860 57.351 58.200 0.018 0.000 0.945 83 S CB 2.140 65.353 63.200 0.022 0.000 1.077 83 S HN 0.358 nan 8.310 nan 0.000 0.485 84 M N 2.062 121.661 119.600 -0.002 0.000 2.478 84 M HA 0.495 4.977 4.480 0.003 0.000 0.327 84 M C -0.695 175.590 176.300 -0.025 0.000 1.187 84 M CA -0.646 54.649 55.300 -0.008 0.000 1.022 84 M CB 0.654 33.246 32.600 -0.014 0.000 1.629 84 M HN 0.539 nan 8.290 nan 0.000 0.461 85 L N 1.269 122.475 121.223 -0.029 0.000 2.326 85 L HA 0.253 4.594 4.340 0.003 0.000 0.278 85 L C 1.333 178.160 176.870 -0.073 0.000 1.092 85 L CA -0.078 54.730 54.840 -0.054 0.000 0.810 85 L CB 0.810 42.842 42.059 -0.045 0.000 1.153 85 L HN 0.807 nan 8.230 nan 0.000 0.439 86 E N 1.738 121.875 120.200 -0.104 0.000 2.201 86 E HA 0.074 4.426 4.350 0.003 0.000 0.193 86 E C 0.037 176.562 176.600 -0.126 0.000 0.957 86 E CA 0.469 56.809 56.400 -0.100 0.000 0.858 86 E CB 0.797 30.433 29.700 -0.106 0.000 0.816 86 E HN 0.324 nan 8.360 nan 0.000 0.475 87 K N 0.557 120.846 120.400 -0.185 0.000 2.572 87 K HA 0.371 4.693 4.320 0.003 0.000 0.263 87 K C -1.656 174.693 176.600 -0.419 0.000 0.932 87 K CA -0.495 55.597 56.287 -0.324 0.000 0.838 87 K CB 1.560 33.843 32.500 -0.362 0.000 1.366 87 K HN 0.028 nan 8.250 nan 0.000 0.425 88 I N 3.459 123.739 120.570 -0.483 0.000 2.441 88 I HA 0.378 4.549 4.170 0.003 0.000 0.295 88 I C -0.947 174.867 176.117 -0.504 0.000 0.994 88 I CA -0.946 60.162 61.300 -0.321 0.000 1.144 88 I CB 1.220 39.136 38.000 -0.140 0.000 1.314 88 I HN 0.446 nan 8.210 nan 0.000 0.445 89 Y N 6.310 126.680 120.300 0.116 0.000 2.332 89 Y HA 0.529 5.081 4.550 0.003 0.000 0.326 89 Y C -0.132 175.969 175.900 0.335 0.000 0.978 89 Y CA -0.587 57.615 58.100 0.170 0.000 1.205 89 Y CB 1.405 39.938 38.460 0.122 0.000 1.131 89 Y HN 0.299 nan 8.280 nan 0.000 0.462 90 I N 3.294 124.080 120.570 0.359 0.000 2.392 90 I HA 0.169 4.340 4.170 0.003 0.000 0.295 90 I C 0.279 176.499 176.117 0.172 0.000 0.985 90 I CA -0.964 60.467 61.300 0.219 0.000 1.221 90 I CB 0.972 39.036 38.000 0.107 0.000 1.366 90 I HN 0.614 nan 8.210 nan 0.000 0.467 91 H N 8.558 127.436 119.070 -0.320 0.000 3.125 91 H HA 0.018 4.575 4.556 0.003 0.000 0.310 91 H C -1.596 173.639 175.328 -0.154 0.000 0.980 91 H CA -0.946 54.686 56.048 -0.692 0.000 1.422 91 H CB 1.240 30.468 29.762 -0.891 0.000 1.432 91 H HN 0.377 nan 8.280 nan 0.000 0.577 92 P HA -0.146 nan 4.420 nan 0.000 0.218 92 P C 0.386 177.802 177.300 0.193 0.000 1.148 92 P CA 1.357 64.510 63.100 0.087 0.000 0.822 92 P CB 0.251 31.968 31.700 0.029 0.000 0.784 93 R N -1.342 119.386 120.500 0.379 0.000 2.609 93 R HA 0.132 4.474 4.340 0.003 0.000 0.326 93 R C 0.201 176.558 176.300 0.095 0.000 1.090 93 R CA -0.700 55.519 56.100 0.197 0.000 1.072 93 R CB -0.521 29.869 30.300 0.151 0.000 1.330 93 R HN 0.151 nan 8.270 nan 0.000 0.572 94 Y N 2.059 122.386 120.300 0.045 0.000 2.650 94 Y HA 0.005 4.557 4.550 0.002 0.000 0.331 94 Y C -0.003 175.895 175.900 -0.003 0.000 1.165 94 Y CA -0.885 57.215 58.100 -0.001 0.000 1.473 94 Y CB 0.154 38.671 38.460 0.096 0.000 1.224 94 Y HN -0.071 nan 8.280 nan 0.000 0.533 95 N N 8.499 126.986 118.700 -0.354 0.000 3.083 95 N HA 0.035 4.777 4.740 0.003 0.000 0.260 95 N C -0.314 174.816 175.510 -0.633 0.000 1.163 95 N CA -0.628 52.110 53.050 -0.520 0.000 1.060 95 N CB -0.281 38.016 38.487 -0.317 0.000 1.345 95 N HN 0.778 nan 8.380 nan 0.000 0.515 96 W N 3.189 123.967 121.300 -0.870 0.000 2.423 96 W HA 0.175 4.837 4.660 0.003 0.000 0.447 96 W C 0.878 177.201 176.519 -0.326 0.000 0.711 96 W CA -0.603 56.375 57.345 -0.612 0.000 2.283 96 W CB -0.764 28.365 29.460 -0.552 0.000 0.914 96 W HN 0.495 nan 8.180 nan 0.000 0.641 97 E N 3.190 123.183 120.200 -0.346 0.000 2.239 97 E HA -0.366 3.986 4.350 0.003 0.000 0.240 97 E C 1.078 177.483 176.600 -0.326 0.000 1.079 97 E CA 3.115 59.343 56.400 -0.288 0.000 0.991 97 E CB -0.264 29.278 29.700 -0.264 0.000 0.863 97 E HN 0.454 nan 8.360 nan 0.000 0.491 98 N N -0.801 117.697 118.700 -0.337 0.000 2.240 98 N HA 0.078 4.819 4.740 0.003 0.000 0.240 98 N C 0.129 175.405 175.510 -0.390 0.000 1.277 98 N CA 0.162 52.942 53.050 -0.450 0.000 0.873 98 N CB 0.055 38.341 38.487 -0.335 0.000 1.222 98 N HN 0.360 nan 8.380 nan 0.000 0.507 99 L N -0.085 120.997 121.223 -0.236 0.000 3.717 99 L HA -0.238 4.104 4.340 0.003 0.000 0.414 99 L C -0.576 176.365 176.870 0.117 0.000 1.228 99 L CA 0.617 55.466 54.840 0.014 0.000 0.918 99 L CB -1.728 40.381 42.059 0.083 0.000 1.865 99 L HN 0.265 nan 8.230 nan 0.000 0.922 100 D N 1.230 121.632 120.400 0.003 0.000 2.424 100 D HA 0.262 4.904 4.640 0.003 0.000 0.244 100 D C 0.943 177.262 176.300 0.031 0.000 1.134 100 D CA 0.310 54.319 54.000 0.015 0.000 0.881 100 D CB 0.467 41.230 40.800 -0.061 0.000 1.191 100 D HN 0.216 nan 8.370 nan 0.000 0.445 101 R N 1.675 122.165 120.500 -0.017 0.000 3.423 101 R HA -0.199 4.143 4.340 0.003 0.000 0.271 101 R C -0.800 175.501 176.300 0.002 0.000 1.093 101 R CA 0.483 56.483 56.100 -0.166 0.000 0.730 101 R CB -1.684 28.288 30.300 -0.545 0.000 1.190 101 R HN 0.443 nan 8.270 nan 0.000 0.437 102 D N 1.372 121.847 120.400 0.125 0.000 2.498 102 D HA 0.322 4.963 4.640 0.003 0.000 0.229 102 D C -0.214 176.094 176.300 0.013 0.000 1.188 102 D CA 0.231 54.304 54.000 0.121 0.000 1.028 102 D CB 0.133 41.101 40.800 0.280 0.000 1.087 102 D HN 0.380 nan 8.370 nan 0.000 0.510 103 I N 1.050 121.564 120.570 -0.094 0.000 2.775 103 I HA 0.663 4.834 4.170 0.003 0.000 0.295 103 I C -1.854 174.267 176.117 0.006 0.000 1.287 103 I CA -0.599 60.703 61.300 0.003 0.000 1.029 103 I CB 1.758 39.804 38.000 0.075 0.000 1.282 103 I HN 0.268 nan 8.210 nan 0.000 0.426 104 A N 7.105 130.039 122.820 0.190 0.000 2.574 104 A HA 0.789 5.111 4.320 0.003 0.000 0.297 104 A C -2.107 175.722 177.584 0.409 0.000 1.062 104 A CA -0.495 51.731 52.037 0.317 0.000 0.686 104 A CB 1.650 20.722 19.000 0.120 0.000 1.285 104 A HN 0.628 nan 8.150 nan 0.000 0.403 105 L N 1.496 123.027 121.223 0.512 0.000 2.334 105 L HA 0.725 5.067 4.340 0.003 0.000 0.273 105 L C -0.426 176.729 176.870 0.475 0.000 1.013 105 L CA -0.402 54.723 54.840 0.474 0.000 0.816 105 L CB 2.002 44.300 42.059 0.399 0.000 1.278 105 L HN 0.763 nan 8.230 nan 0.000 0.431 106 M N 3.178 123.034 119.600 0.427 0.000 2.263 106 M HA 0.381 4.862 4.480 0.003 0.000 0.295 106 M C -0.873 175.457 176.300 0.050 0.000 1.028 106 M CA -0.520 54.904 55.300 0.208 0.000 0.921 106 M CB 2.424 35.096 32.600 0.120 0.000 1.601 106 M HN 0.351 nan 8.290 nan 0.000 0.440 107 K N 4.090 124.354 120.400 -0.225 0.000 2.234 107 K HA 0.558 4.880 4.320 0.003 0.000 0.277 107 K C -1.105 175.285 176.600 -0.350 0.000 1.038 107 K CA -0.438 55.443 56.287 -0.678 0.000 0.888 107 K CB 0.887 32.914 32.500 -0.788 0.000 1.091 107 K HN 0.728 nan 8.250 nan 0.000 0.467 108 L N 4.648 125.682 121.223 -0.314 0.000 2.397 108 L HA 0.113 4.455 4.340 0.003 0.000 0.271 108 L C 1.590 178.369 176.870 -0.152 0.000 1.148 108 L CA -0.105 54.639 54.840 -0.159 0.000 0.825 108 L CB 0.759 42.763 42.059 -0.092 0.000 1.117 108 L HN 0.768 nan 8.230 nan 0.000 0.456 109 K N 1.303 121.646 120.400 -0.095 0.000 2.097 109 K HA -0.098 4.223 4.320 0.003 0.000 0.206 109 K C 0.105 176.666 176.600 -0.064 0.000 1.049 109 K CA 1.474 57.717 56.287 -0.074 0.000 0.933 109 K CB 0.249 32.719 32.500 -0.049 0.000 0.717 109 K HN 0.353 nan 8.250 nan 0.000 0.442 110 K N -0.103 120.264 120.400 -0.055 0.000 2.464 110 K HA 0.347 4.668 4.320 0.003 0.000 0.253 110 K C -2.811 173.762 176.600 -0.046 0.000 0.933 110 K CA -2.393 53.868 56.287 -0.045 0.000 0.801 110 K CB 1.952 34.435 32.500 -0.030 0.000 1.271 110 K HN -0.247 nan 8.250 nan 0.000 0.430 111 P HA 0.014 nan 4.420 nan 0.000 0.268 111 P C -0.874 176.396 177.300 -0.051 0.000 1.205 111 P CA -0.502 62.566 63.100 -0.054 0.000 0.771 111 P CB 0.707 32.365 31.700 -0.070 0.000 0.858 112 V N 2.743 122.637 119.914 -0.033 0.000 2.567 112 V HA 0.616 4.737 4.120 0.003 0.000 0.289 112 V C -0.147 175.876 176.094 -0.118 0.000 1.049 112 V CA -0.644 61.654 62.300 -0.003 0.000 0.969 112 V CB 1.001 32.889 31.823 0.108 0.000 0.995 112 V HN 0.676 nan 8.190 nan 0.000 0.471 113 A N 6.140 128.919 122.820 -0.069 0.000 2.331 113 A HA 0.710 5.031 4.320 0.003 0.000 0.283 113 A C -0.512 177.103 177.584 0.051 0.000 1.142 113 A CA -0.400 51.557 52.037 -0.133 0.000 0.812 113 A CB 0.139 19.110 19.000 -0.049 0.000 1.074 113 A HN 0.670 nan 8.150 nan 0.000 0.497 114 F N 1.371 121.362 119.950 0.069 0.000 2.403 114 F HA 0.558 5.086 4.527 0.002 0.000 0.320 114 F C 1.328 177.175 175.800 0.079 0.000 1.176 114 F CA -0.085 57.973 58.000 0.096 0.000 1.206 114 F CB 0.973 40.051 39.000 0.131 0.000 1.235 114 F HN 0.794 nan 8.300 nan 0.000 0.565 115 S N -0.877 114.997 115.700 0.290 0.000 2.873 115 S HA 0.311 4.782 4.470 0.003 0.000 0.303 115 S C 0.020 174.592 174.600 -0.047 0.000 1.222 115 S CA -0.691 57.571 58.200 0.104 0.000 0.923 115 S CB 1.057 64.325 63.200 0.112 0.000 1.286 115 S HN 0.326 nan 8.310 nan 0.000 0.571 116 D N 0.076 120.290 120.400 -0.309 0.000 2.264 116 D HA 0.094 4.735 4.640 0.003 0.000 0.208 116 D C 0.771 176.723 176.300 -0.579 0.000 0.966 116 D CA 1.394 55.061 54.000 -0.554 0.000 0.864 116 D CB -0.261 40.011 40.800 -0.880 0.000 0.933 116 D HN 0.591 nan 8.370 nan 0.000 0.499 117 Y N -0.631 119.662 120.300 -0.012 0.000 2.444 117 Y HA 0.375 4.927 4.550 0.003 0.000 0.249 117 Y C 0.667 176.563 175.900 -0.005 0.000 1.134 117 Y CA -0.274 57.808 58.100 -0.029 0.000 1.261 117 Y CB 0.698 39.146 38.460 -0.020 0.000 1.143 117 Y HN -0.207 nan 8.280 nan 0.000 0.523 118 I N 0.581 121.241 120.570 0.150 0.000 2.439 118 I HA 0.388 4.559 4.170 0.003 0.000 0.285 118 I C -1.260 174.935 176.117 0.131 0.000 1.021 118 I CA -0.562 60.840 61.300 0.170 0.000 1.091 118 I CB 1.599 39.757 38.000 0.263 0.000 1.242 118 I HN 0.050 nan 8.210 nan 0.000 0.439 119 H N 7.143 126.131 119.070 -0.136 0.000 3.123 119 H HA 0.355 4.912 4.556 0.002 0.000 0.346 119 H C -2.941 172.303 175.328 -0.140 0.000 1.138 119 H CA -0.865 54.965 56.048 -0.363 0.000 1.273 119 H CB 2.953 32.611 29.762 -0.174 0.000 1.926 119 H HN 0.220 nan 8.280 nan 0.000 0.524 120 P HA 0.109 nan 4.420 nan 0.000 0.274 120 P C -0.582 176.718 177.300 0.001 0.000 1.231 120 P CA -0.266 62.723 63.100 -0.185 0.000 0.790 120 P CB 1.810 33.337 31.700 -0.289 0.000 0.951 121 V N 2.496 122.360 119.914 -0.083 0.000 2.973 121 V HA 0.287 4.408 4.120 0.003 0.000 0.314 121 V C -0.137 175.767 176.094 -0.317 0.000 1.066 121 V CA -0.509 61.490 62.300 -0.502 0.000 1.021 121 V CB 1.434 32.608 31.823 -1.083 0.000 1.076 121 V HN 0.698 nan 8.190 nan 0.000 0.462 122 c N 4.975 123.332 118.600 -0.404 0.000 2.466 122 c HA 0.504 5.075 4.570 0.003 0.000 0.379 122 c C 0.159 174.200 174.090 -0.083 0.000 1.251 122 c CA -0.874 55.270 56.329 -0.307 0.000 2.263 122 c CB 0.045 42.127 42.510 -0.713 0.000 2.511 122 c HN 0.713 nan 8.230 nan 0.000 0.573 123 L N 4.996 126.262 121.223 0.072 0.000 2.289 123 L HA 0.385 4.726 4.340 0.003 0.000 0.285 123 L C -1.727 175.338 176.870 0.325 0.000 1.049 123 L CA -1.267 53.681 54.840 0.180 0.000 0.804 123 L CB 1.154 43.294 42.059 0.134 0.000 1.195 123 L HN 0.484 nan 8.230 nan 0.000 0.428 124 P HA 0.106 nan 4.420 nan 0.000 0.272 124 P C -1.542 175.803 177.300 0.074 0.000 1.223 124 P CA -0.392 62.778 63.100 0.117 0.000 0.784 124 P CB 0.935 32.631 31.700 -0.007 0.000 0.923 125 D N -0.268 120.035 120.400 -0.162 0.000 2.384 125 D HA 0.335 4.976 4.640 0.003 0.000 0.250 125 D C 1.321 177.229 176.300 -0.652 0.000 1.029 125 D CA -0.932 52.972 54.000 -0.160 0.000 0.990 125 D CB 0.863 41.619 40.800 -0.074 0.000 1.175 125 D HN 0.076 nan 8.370 nan 0.000 0.532 126 R N 0.331 120.449 120.500 -0.636 0.000 2.133 126 R HA -0.255 4.086 4.340 0.003 0.000 0.245 126 R C 1.749 177.732 176.300 -0.528 0.000 1.137 126 R CA 2.280 57.912 56.100 -0.779 0.000 0.947 126 R CB -0.425 29.808 30.300 -0.111 0.000 0.865 126 R HN 0.659 nan 8.270 nan 0.000 0.437 127 E N -0.266 119.739 120.200 -0.324 0.000 2.106 127 E HA -0.069 4.283 4.350 0.003 0.000 0.192 127 E C 0.266 176.689 176.600 -0.296 0.000 0.984 127 E CA 1.023 57.275 56.400 -0.247 0.000 0.806 127 E CB -0.859 28.744 29.700 -0.163 0.000 0.750 127 E HN 0.215 nan 8.360 nan 0.000 0.458 128 T N 2.516 116.838 114.554 -0.386 0.000 2.784 128 T HA 0.294 4.645 4.350 0.003 0.000 0.291 128 T C 1.147 175.610 174.700 -0.395 0.000 0.942 128 T CA 0.325 62.159 62.100 -0.444 0.000 1.161 128 T CB 0.435 68.868 68.868 -0.725 0.000 0.885 128 T HN 0.269 nan 8.240 nan 0.000 0.534 129 L N 1.311 122.471 121.223 -0.104 0.000 2.099 129 L HA -0.148 4.194 4.340 0.003 0.000 0.484 129 L C 0.725 177.526 176.870 -0.116 0.000 0.718 129 L CA 0.441 55.274 54.840 -0.011 0.000 3.119 129 L CB -0.990 41.029 42.059 -0.066 0.000 0.745 129 L HN 0.513 nan 8.230 nan 0.000 0.741 130 L N 3.024 124.102 121.223 -0.241 0.000 2.376 130 L HA 0.115 4.456 4.340 0.003 0.000 0.250 130 L C 0.282 176.924 176.870 -0.381 0.000 1.335 130 L CA 0.701 55.337 54.840 -0.340 0.000 1.214 130 L CB -0.161 41.677 42.059 -0.369 0.000 1.395 130 L HN 0.228 nan 8.230 nan 0.000 0.424 131 Q N 1.291 120.779 119.800 -0.520 0.000 2.372 131 Q HA 0.542 4.883 4.340 0.003 0.000 0.273 131 Q C -0.299 175.432 176.000 -0.448 0.000 1.078 131 Q CA -0.892 54.541 55.803 -0.617 0.000 0.806 131 Q CB 2.679 30.769 28.738 -1.079 0.000 1.332 131 Q HN 0.478 nan 8.270 nan 0.000 0.435 132 A N 0.667 123.320 122.820 -0.279 0.000 2.567 132 A HA 0.378 4.699 4.320 0.003 0.000 0.240 132 A C 1.228 178.777 177.584 -0.059 0.000 1.053 132 A CA 1.344 53.291 52.037 -0.149 0.000 0.755 132 A CB -0.674 18.255 19.000 -0.118 0.000 0.978 132 A HN 1.084 nan 8.150 nan 0.000 0.507 133 G N 0.850 109.658 108.800 0.014 0.000 2.284 133 G HA2 -0.233 3.729 3.960 0.003 0.000 0.230 133 G HA3 -0.233 3.729 3.960 0.003 0.000 0.230 133 G C 0.119 175.154 174.900 0.225 0.000 1.021 133 G CA 0.349 45.514 45.100 0.108 0.000 0.619 133 G HN 0.804 nan 8.290 nan 0.000 0.510 134 Y N 2.244 122.509 120.300 -0.057 0.000 2.425 134 Y HA 0.514 5.066 4.550 0.002 0.000 0.331 134 Y C 1.226 177.104 175.900 -0.037 0.000 1.157 134 Y CA -0.604 57.463 58.100 -0.054 0.000 1.372 134 Y CB 0.597 39.012 38.460 -0.075 0.000 1.253 134 Y HN 0.140 nan 8.280 nan 0.000 0.536 135 K N 1.870 122.307 120.400 0.061 0.000 2.143 135 K HA 0.631 4.953 4.320 0.003 0.000 0.272 135 K C 0.357 176.939 176.600 -0.029 0.000 1.001 135 K CA -0.506 55.793 56.287 0.020 0.000 0.915 135 K CB 1.296 33.791 32.500 -0.008 0.000 1.047 135 K HN 0.861 nan 8.250 nan 0.000 0.458 136 G N 1.047 109.777 108.800 -0.116 0.000 2.788 136 G HA2 0.547 4.508 3.960 0.003 0.000 0.293 136 G HA3 0.547 4.508 3.960 0.003 0.000 0.293 136 G C -1.385 173.190 174.900 -0.543 0.000 1.305 136 G CA -0.651 44.096 45.100 -0.588 0.000 1.005 136 G HN 0.527 nan 8.290 nan 0.000 0.496 137 R N -0.548 119.576 120.500 -0.628 0.000 2.561 137 R HA 0.627 4.969 4.340 0.003 0.000 0.297 137 R C -1.660 174.483 176.300 -0.262 0.000 0.969 137 R CA -0.443 55.488 56.100 -0.282 0.000 0.879 137 R CB 2.168 32.420 30.300 -0.080 0.000 1.178 137 R HN 0.343 nan 8.270 nan 0.000 0.445 138 V N 3.032 122.897 119.914 -0.082 0.000 2.555 138 V HA 0.550 4.672 4.120 0.003 0.000 0.302 138 V C -0.264 175.832 176.094 0.005 0.000 1.038 138 V CA -0.633 61.697 62.300 0.050 0.000 0.887 138 V CB 1.959 33.902 31.823 0.201 0.000 0.991 138 V HN 1.000 nan 8.190 nan 0.000 0.434 139 T N 0.382 114.930 114.554 -0.010 0.000 2.906 139 T HA 0.959 5.310 4.350 0.003 0.000 0.295 139 T C -0.216 174.385 174.700 -0.165 0.000 1.061 139 T CA -0.349 61.677 62.100 -0.123 0.000 1.000 139 T CB 2.124 70.876 68.868 -0.192 0.000 1.103 139 T HN 1.460 nan 8.240 nan 0.000 0.486 140 G N -0.136 108.480 108.800 -0.307 0.000 2.338 140 G HA2 0.401 4.363 3.960 0.003 0.000 0.295 140 G HA3 0.401 4.363 3.960 0.003 0.000 0.295 140 G C -1.189 173.519 174.900 -0.319 0.000 1.461 140 G CA -0.864 44.049 45.100 -0.311 0.000 0.817 140 G HN 0.672 nan 8.290 nan 0.000 0.556 141 W N 1.160 122.485 121.300 0.042 0.000 3.102 141 W HA 0.380 5.042 4.660 0.002 0.000 0.401 141 W C 1.080 177.622 176.519 0.039 0.000 1.070 141 W CA -0.150 57.212 57.345 0.028 0.000 1.921 141 W CB 0.756 30.235 29.460 0.031 0.000 1.118 141 W HN 0.807 nan 8.180 nan 0.000 0.647 142 G N 1.255 110.181 108.800 0.209 0.000 2.611 142 G HA2 0.034 3.996 3.960 0.003 0.000 0.273 142 G HA3 0.034 3.996 3.960 0.003 0.000 0.273 142 G C 0.011 174.981 174.900 0.116 0.000 1.305 142 G CA -0.632 44.562 45.100 0.156 0.000 1.010 142 G HN 0.087 nan 8.290 nan 0.000 0.509 143 N N -0.898 117.858 118.700 0.093 0.000 2.407 143 N HA 0.043 4.785 4.740 0.003 0.000 0.250 143 N C 1.161 176.708 175.510 0.062 0.000 1.236 143 N CA -0.245 52.848 53.050 0.072 0.000 0.879 143 N CB 1.071 39.594 38.487 0.061 0.000 1.088 143 N HN 0.303 nan 8.380 nan 0.000 0.450 144 L N 0.510 121.764 121.223 0.053 0.000 2.558 144 L HA 0.162 4.504 4.340 0.003 0.000 0.225 144 L C 0.402 177.295 176.870 0.039 0.000 1.128 144 L CA 0.644 55.511 54.840 0.044 0.000 0.868 144 L CB -0.075 42.007 42.059 0.039 0.000 1.006 144 L HN 0.489 nan 8.230 nan 0.000 0.454 145 K N -0.571 119.853 120.400 0.039 0.000 2.551 145 K HA 0.267 4.588 4.320 0.003 0.000 0.269 145 K C -0.653 175.968 176.600 0.035 0.000 0.949 145 K CA -0.594 55.713 56.287 0.034 0.000 0.849 145 K CB 1.872 34.389 32.500 0.028 0.000 1.411 145 K HN -0.117 nan 8.250 nan 0.000 0.432 151 Q N 1.296 121.124 119.800 0.048 0.000 2.266 151 Q HA 0.560 4.901 4.340 0.003 0.000 0.261 151 Q C -2.570 173.469 176.000 0.065 0.000 0.985 151 Q CA -1.579 54.263 55.803 0.065 0.000 0.873 151 Q CB 2.060 30.836 28.738 0.064 0.000 1.306 151 Q HN 0.242 nan 8.270 nan 0.000 0.447 152 P HA 0.134 nan 4.420 nan 0.000 0.279 152 P C 0.291 177.640 177.300 0.082 0.000 1.252 152 P CA -0.302 62.844 63.100 0.077 0.000 0.811 152 P CB 0.799 32.551 31.700 0.087 0.000 1.035 153 S N -0.251 115.480 115.700 0.051 0.000 2.425 153 S HA 0.120 4.592 4.470 0.003 0.000 0.225 153 S C 0.907 175.525 174.600 0.029 0.000 1.024 153 S CA 0.593 58.814 58.200 0.034 0.000 0.951 153 S CB -0.750 62.461 63.200 0.018 0.000 0.796 153 S HN 0.454 nan 8.310 nan 0.000 0.498 154 V N -1.777 118.142 119.914 0.009 0.000 3.158 154 V HA 0.715 4.837 4.120 0.003 0.000 0.311 154 V C -0.336 175.737 176.094 -0.034 0.000 1.181 154 V CA -1.659 60.584 62.300 -0.095 0.000 1.054 154 V CB 1.101 32.655 31.823 -0.448 0.000 1.085 154 V HN 0.236 nan 8.190 nan 0.000 0.446 155 L N 2.576 123.695 121.223 -0.174 0.000 2.578 155 L HA 0.269 4.610 4.340 0.003 0.000 0.279 155 L C 0.267 176.959 176.870 -0.296 0.000 1.227 155 L CA 1.122 55.661 54.840 -0.501 0.000 0.900 155 L CB -0.135 41.604 42.059 -0.532 0.000 1.144 155 L HN 0.827 nan 8.230 nan 0.000 0.496 156 Q N 3.704 123.331 119.800 -0.288 0.000 2.215 156 Q HA 0.621 4.963 4.340 0.003 0.000 0.256 156 Q C -1.053 174.855 176.000 -0.153 0.000 0.972 156 Q CA -0.534 55.180 55.803 -0.149 0.000 0.889 156 Q CB 2.305 30.995 28.738 -0.080 0.000 1.281 156 Q HN 0.557 nan 8.270 nan 0.000 0.456 157 V N 0.724 120.584 119.914 -0.089 0.000 2.888 157 V HA 0.723 4.845 4.120 0.003 0.000 0.309 157 V C -1.651 174.427 176.094 -0.026 0.000 1.114 157 V CA -0.649 61.605 62.300 -0.078 0.000 0.940 157 V CB 2.305 34.068 31.823 -0.101 0.000 1.021 157 V HN 0.514 nan 8.190 nan 0.000 0.426 158 V N 6.300 126.212 119.914 -0.004 0.000 2.808 158 V HA 0.669 4.790 4.120 0.003 0.000 0.308 158 V C -1.214 174.901 176.094 0.035 0.000 1.099 158 V CA -0.646 61.678 62.300 0.040 0.000 0.920 158 V CB 2.588 34.457 31.823 0.077 0.000 1.014 158 V HN 0.986 nan 8.190 nan 0.000 0.425 159 N N 6.211 124.946 118.700 0.058 0.000 2.419 159 N HA 0.681 5.423 4.740 0.003 0.000 0.277 159 N C -1.148 174.399 175.510 0.063 0.000 1.006 159 N CA -0.150 52.920 53.050 0.034 0.000 0.923 159 N CB 1.875 40.390 38.487 0.047 0.000 1.140 159 N HN 0.580 nan 8.380 nan 0.000 0.488 160 L N 2.745 123.965 121.223 -0.005 0.000 2.401 160 L HA 0.568 4.910 4.340 0.003 0.000 0.266 160 L C -2.339 174.469 176.870 -0.103 0.000 0.991 160 L CA -1.932 52.842 54.840 -0.109 0.000 0.818 160 L CB 3.025 45.091 42.059 0.012 0.000 1.321 160 L HN 0.261 nan 8.230 nan 0.000 0.413 161 P HA 0.245 nan 4.420 nan 0.000 0.278 161 P C -0.551 176.713 177.300 -0.059 0.000 1.238 161 P CA -0.243 62.777 63.100 -0.133 0.000 0.794 161 P CB 1.230 32.808 31.700 -0.203 0.000 0.955 162 I N 1.968 122.540 120.570 0.003 0.000 2.634 162 I HA 0.101 4.272 4.170 0.003 0.000 0.284 162 I C 0.570 176.622 176.117 -0.107 0.000 1.124 162 I CA -0.299 60.971 61.300 -0.050 0.000 1.417 162 I CB 0.794 38.734 38.000 -0.100 0.000 1.396 162 I HN 0.053 nan 8.210 nan 0.000 0.571 163 V N 5.394 125.209 119.914 -0.164 0.000 2.630 163 V HA 0.197 4.318 4.120 0.003 0.000 0.305 163 V C -0.174 175.798 176.094 -0.203 0.000 1.046 163 V CA -0.896 61.261 62.300 -0.238 0.000 0.934 163 V CB 1.780 33.312 31.823 -0.487 0.000 1.003 163 V HN 0.649 nan 8.190 nan 0.000 0.451 164 E N 1.955 122.051 120.200 -0.174 0.000 2.452 164 E HA 0.071 4.422 4.350 0.003 0.000 0.261 164 E C 1.083 177.615 176.600 -0.113 0.000 0.987 164 E CA 0.120 56.447 56.400 -0.121 0.000 0.926 164 E CB 0.342 29.988 29.700 -0.090 0.000 0.934 164 E HN 0.512 nan 8.360 nan 0.000 0.452 165 R N 4.212 124.676 120.500 -0.060 0.000 2.103 165 R HA -0.159 4.183 4.340 0.003 0.000 0.242 165 R C -0.851 175.449 176.300 -0.000 0.000 1.142 165 R CA 1.678 57.771 56.100 -0.012 0.000 0.960 165 R CB -0.826 29.486 30.300 0.021 0.000 0.858 165 R HN 0.455 nan 8.270 nan 0.000 0.439 166 P HA -0.125 nan 4.420 nan 0.000 0.215 166 P C 1.202 178.505 177.300 0.005 0.000 1.153 166 P CA 1.169 64.273 63.100 0.007 0.000 0.853 166 P CB 0.074 31.773 31.700 -0.001 0.000 0.788 167 V N -0.863 119.026 119.914 -0.042 0.000 2.427 167 V HA -0.264 3.857 4.120 0.003 0.000 0.248 167 V C 2.482 178.536 176.094 -0.068 0.000 1.051 167 V CA 1.845 64.106 62.300 -0.065 0.000 1.048 167 V CB -1.567 30.159 31.823 -0.161 0.000 0.666 167 V HN 0.212 nan 8.190 nan 0.000 0.456 168 c N -0.145 118.390 118.600 -0.110 0.000 2.432 168 c HA -0.146 4.426 4.570 0.003 0.000 0.277 168 c C 2.787 177.023 174.090 0.244 0.000 1.249 168 c CA 0.949 57.277 56.329 -0.001 0.000 1.725 168 c CB -0.917 41.576 42.510 -0.028 0.000 2.028 168 c HN 0.525 nan 8.230 nan 0.000 0.477 169 K N 0.683 121.187 120.400 0.174 0.000 2.032 169 K HA -0.151 4.170 4.320 0.003 0.000 0.209 169 K C 1.302 177.990 176.600 0.147 0.000 1.048 169 K CA 1.658 58.045 56.287 0.166 0.000 0.927 169 K CB -0.300 32.263 32.500 0.106 0.000 0.712 169 K HN 0.414 nan 8.250 nan 0.000 0.441 170 D N -0.125 120.346 120.400 0.119 0.000 2.392 170 D HA -0.067 4.574 4.640 0.003 0.000 0.228 170 D C 1.393 177.780 176.300 0.145 0.000 1.003 170 D CA 0.741 54.806 54.000 0.109 0.000 0.917 170 D CB 0.109 40.959 40.800 0.083 0.000 0.890 170 D HN 0.199 nan 8.370 nan 0.000 0.532 171 S N -2.021 113.804 115.700 0.209 0.000 2.540 171 S HA 0.125 4.597 4.470 0.003 0.000 0.218 171 S C 0.827 175.561 174.600 0.225 0.000 0.977 171 S CA -0.306 58.042 58.200 0.246 0.000 0.918 171 S CB 0.776 64.216 63.200 0.400 0.000 0.806 171 S HN 0.054 nan 8.310 nan 0.000 0.496 172 T N 0.181 114.861 114.554 0.210 0.000 2.843 172 T HA 0.491 4.843 4.350 0.003 0.000 0.302 172 T C -0.193 174.572 174.700 0.109 0.000 1.232 172 T CA -0.772 61.436 62.100 0.180 0.000 1.009 172 T CB 1.620 70.647 68.868 0.264 0.000 1.254 172 T HN 0.126 nan 8.240 nan 0.000 0.504 173 R N 0.962 121.501 120.500 0.064 0.000 2.280 173 R HA 0.296 4.637 4.340 0.003 0.000 0.195 173 R C 0.572 176.861 176.300 -0.018 0.000 0.935 173 R CA -0.082 56.029 56.100 0.019 0.000 1.033 173 R CB 0.138 30.439 30.300 0.001 0.000 0.964 173 R HN 0.441 nan 8.270 nan 0.000 0.489 174 I N 2.191 122.741 120.570 -0.034 0.000 2.588 174 I HA 0.006 4.177 4.170 0.003 0.000 0.283 174 I C 0.794 176.865 176.117 -0.077 0.000 1.119 174 I CA -0.082 61.138 61.300 -0.133 0.000 1.419 174 I CB 0.406 38.213 38.000 -0.321 0.000 1.394 174 I HN 0.042 nan 8.210 nan 0.000 0.562 175 R N 7.266 127.704 120.500 -0.105 0.000 2.343 175 R HA 0.277 4.619 4.340 0.003 0.000 0.326 175 R C -0.217 176.063 176.300 -0.035 0.000 1.055 175 R CA -0.308 55.758 56.100 -0.056 0.000 0.961 175 R CB 0.082 30.338 30.300 -0.073 0.000 0.978 175 R HN 0.666 nan 8.270 nan 0.000 0.443 176 I N 1.787 122.375 120.570 0.030 0.000 2.440 176 I HA 0.438 4.610 4.170 0.003 0.000 0.294 176 I C 0.121 176.287 176.117 0.082 0.000 0.995 176 I CA -0.562 60.790 61.300 0.086 0.000 1.306 176 I CB 1.891 39.996 38.000 0.175 0.000 1.407 176 I HN 0.594 nan 8.210 nan 0.000 0.501 177 T N 0.249 114.860 114.554 0.095 0.000 2.870 177 T HA 0.340 4.692 4.350 0.003 0.000 0.277 177 T C 0.546 175.301 174.700 0.092 0.000 1.000 177 T CA -0.553 61.586 62.100 0.065 0.000 0.982 177 T CB 1.394 70.281 68.868 0.032 0.000 1.249 177 T HN 0.634 nan 8.240 nan 0.000 0.589 178 D N 0.390 120.820 120.400 0.049 0.000 2.348 178 D HA -0.013 4.629 4.640 0.003 0.000 0.216 178 D C 0.937 177.256 176.300 0.032 0.000 0.970 178 D CA 0.534 54.554 54.000 0.033 0.000 0.889 178 D CB -0.091 40.695 40.800 -0.022 0.000 0.912 178 D HN 0.436 nan 8.370 nan 0.000 0.524 179 N N 0.152 118.890 118.700 0.062 0.000 2.362 179 N HA 0.077 4.818 4.740 0.003 0.000 0.204 179 N C 0.238 175.889 175.510 0.235 0.000 1.166 179 N CA 0.275 53.387 53.050 0.104 0.000 0.831 179 N CB 0.529 39.038 38.487 0.036 0.000 1.008 179 N HN 0.298 nan 8.380 nan 0.000 0.472 180 M N -0.060 119.707 119.600 0.278 0.000 2.631 180 M HA 0.501 4.982 4.480 0.003 0.000 0.288 180 M C -1.276 175.250 176.300 0.378 0.000 1.260 180 M CA -1.064 54.410 55.300 0.290 0.000 0.842 180 M CB 2.604 35.392 32.600 0.313 0.000 1.743 180 M HN -0.056 nan 8.290 nan 0.000 0.461 181 F N -0.230 119.810 119.950 0.150 0.000 2.668 181 F HA 0.858 5.387 4.527 0.003 0.000 0.309 181 F C -1.106 174.579 175.800 -0.192 0.000 1.117 181 F CA -1.439 56.552 58.000 -0.015 0.000 0.951 181 F CB 0.812 39.755 39.000 -0.095 0.000 1.323 181 F HN 0.867 nan 8.300 nan 0.000 0.451 182 c N 1.965 120.412 118.600 -0.256 0.000 2.529 182 c HA 1.027 5.599 4.570 0.003 0.000 0.329 182 c C -0.471 173.462 174.090 -0.263 0.000 1.194 182 c CA -0.003 55.950 56.329 -0.627 0.000 1.779 182 c CB 0.697 42.421 42.510 -1.309 0.000 2.322 182 c HN 1.573 nan 8.230 nan 0.000 0.500 183 A N 1.819 124.551 122.820 -0.148 0.000 2.455 183 A HA 0.729 5.050 4.320 0.003 0.000 0.300 183 A C -1.504 176.138 177.584 0.097 0.000 1.040 183 A CA -0.432 51.576 52.037 -0.048 0.000 0.697 183 A CB 0.656 19.588 19.000 -0.114 0.000 1.265 183 A HN 0.891 nan 8.150 nan 0.000 0.407 184 Y N 1.229 121.639 120.300 0.183 0.000 2.336 184 Y HA 0.253 4.804 4.550 0.002 0.000 0.331 184 Y C 1.504 177.518 175.900 0.190 0.000 1.211 184 Y CA 0.262 58.455 58.100 0.156 0.000 1.346 184 Y CB 1.185 39.696 38.460 0.085 0.000 1.271 184 Y HN 0.752 nan 8.280 nan 0.000 0.538 185 K N 1.527 122.146 120.400 0.366 0.000 2.418 185 K HA 0.007 4.328 4.320 0.003 0.000 0.195 185 K C 0.007 176.708 176.600 0.168 0.000 1.035 185 K CA 0.166 56.624 56.287 0.285 0.000 1.003 185 K CB 0.014 32.658 32.500 0.240 0.000 0.793 185 K HN 0.605 nan 8.250 nan 0.000 0.494 186 K N 1.127 121.320 120.400 -0.345 0.000 2.734 186 K HA -0.262 4.060 4.320 0.003 0.000 0.553 186 K C -0.208 176.176 176.600 -0.361 0.000 2.461 186 K CA 1.150 57.106 56.287 -0.551 0.000 1.892 186 K CB -0.129 31.632 32.500 -1.232 0.000 1.781 186 K HN 0.229 nan 8.250 nan 0.000 0.604 187 R N -0.452 119.956 120.500 -0.154 0.000 3.018 187 R HA 0.784 5.125 4.340 0.003 0.000 0.243 187 R C -0.259 176.155 176.300 0.190 0.000 1.315 187 R CA -0.697 55.445 56.100 0.070 0.000 1.039 187 R CB 2.160 32.476 30.300 0.027 0.000 1.315 187 R HN 0.862 nan 8.270 nan 0.000 0.492 188 G N 0.767 109.671 108.800 0.174 0.000 2.351 188 G HA2 0.281 4.242 3.960 0.003 0.000 0.472 188 G HA3 0.281 4.242 3.960 0.003 0.000 0.472 188 G C -2.043 172.946 174.900 0.148 0.000 1.570 188 G CA -0.613 44.587 45.100 0.166 0.000 0.921 188 G HN 0.595 nan 8.290 nan 0.000 0.674 189 D N -0.622 119.849 120.400 0.119 0.000 2.755 189 D HA 0.742 5.383 4.640 0.003 0.000 0.277 189 D C 0.286 176.651 176.300 0.108 0.000 1.261 189 D CA 0.673 54.742 54.000 0.115 0.000 0.759 189 D CB 1.353 42.197 40.800 0.073 0.000 1.279 189 D HN 1.231 nan 8.370 nan 0.000 0.420 190 A N -0.054 122.833 122.820 0.112 0.000 2.240 190 A HA 0.794 5.115 4.320 0.003 0.000 0.292 190 A C -0.014 177.610 177.584 0.067 0.000 1.121 190 A CA -0.075 52.020 52.037 0.097 0.000 0.851 190 A CB 0.734 19.795 19.000 0.102 0.000 1.167 190 A HN 0.731 nan 8.150 nan 0.000 0.503 191 c N -1.776 116.867 118.600 0.071 0.000 3.293 191 c HA 0.557 5.129 4.570 0.003 0.000 0.362 191 c C -0.775 173.364 174.090 0.082 0.000 1.539 191 c CA -0.540 55.829 56.329 0.067 0.000 1.201 191 c CB 0.517 43.064 42.510 0.063 0.000 1.770 191 c HN 1.004 nan 8.230 nan 0.000 0.440 192 E N 0.363 120.610 120.200 0.078 0.000 2.502 192 E HA 0.391 4.743 4.350 0.003 0.000 0.261 192 E C 0.982 177.645 176.600 0.104 0.000 0.974 192 E CA 2.226 58.679 56.400 0.089 0.000 0.936 192 E CB 0.146 29.889 29.700 0.071 0.000 0.926 192 E HN 1.335 nan 8.360 nan 0.000 0.459 193 G N 3.293 112.167 108.800 0.123 0.000 2.258 193 G HA2 -0.281 3.681 3.960 0.003 0.000 0.233 193 G HA3 -0.281 3.681 3.960 0.003 0.000 0.233 193 G C 0.821 175.823 174.900 0.171 0.000 1.006 193 G CA 0.254 45.440 45.100 0.143 0.000 0.620 193 G HN 0.581 nan 8.290 nan 0.000 0.511 194 D N 1.149 121.639 120.400 0.150 0.000 2.271 194 D HA 0.126 4.767 4.640 0.003 0.000 0.206 194 D C 1.960 178.354 176.300 0.156 0.000 0.967 194 D CA 1.025 55.111 54.000 0.145 0.000 0.867 194 D CB -0.040 40.829 40.800 0.116 0.000 0.960 194 D HN 0.714 nan 8.370 nan 0.000 0.509 195 S N -0.491 115.313 115.700 0.173 0.000 2.554 195 S HA 0.240 4.712 4.470 0.003 0.000 0.290 195 S C 1.495 176.177 174.600 0.136 0.000 1.309 195 S CA 0.440 58.767 58.200 0.212 0.000 1.047 195 S CB 1.228 64.688 63.200 0.433 0.000 0.828 195 S HN 0.417 nan 8.310 nan 0.000 0.509 196 G N 1.749 110.612 108.800 0.105 0.000 2.253 196 G HA2 -0.130 3.832 3.960 0.003 0.000 0.251 196 G HA3 -0.130 3.832 3.960 0.003 0.000 0.251 196 G C 0.595 175.578 174.900 0.139 0.000 0.998 196 G CA 0.180 45.315 45.100 0.059 0.000 0.621 196 G HN 1.511 nan 8.290 nan 0.000 0.524 197 G N 0.951 109.851 108.800 0.167 0.000 2.634 197 G HA2 0.567 4.528 3.960 0.003 0.000 0.255 197 G HA3 0.567 4.528 3.960 0.003 0.000 0.255 197 G C -1.965 173.073 174.900 0.230 0.000 1.205 197 G CA -0.137 45.076 45.100 0.188 0.000 0.884 197 G HN 0.388 nan 8.290 nan 0.000 0.549 198 P HA 0.310 nan 4.420 nan 0.000 0.288 198 P C -1.463 176.007 177.300 0.283 0.000 1.267 198 P CA -0.505 62.746 63.100 0.253 0.000 0.815 198 P CB 1.527 33.359 31.700 0.221 0.000 0.989 199 F N 4.787 124.827 119.950 0.150 0.000 2.375 199 F HA 0.421 4.949 4.527 0.002 0.000 0.361 199 F C -0.620 175.240 175.800 0.100 0.000 1.117 199 F CA -0.620 57.429 58.000 0.081 0.000 1.037 199 F CB 0.925 39.900 39.000 -0.041 0.000 1.192 199 F HN 0.189 nan 8.300 nan 0.000 0.452 200 V N 4.144 123.947 119.914 -0.184 0.000 3.019 200 V HA 0.730 4.852 4.120 0.003 0.000 0.317 200 V C -0.737 175.336 176.094 -0.035 0.000 1.094 200 V CA -0.974 61.325 62.300 -0.003 0.000 1.000 200 V CB 2.111 34.009 31.823 0.125 0.000 1.060 200 V HN 0.849 nan 8.190 nan 0.000 0.443 201 M N 2.122 121.784 119.600 0.104 0.000 2.501 201 M HA 0.532 5.014 4.480 0.003 0.000 0.293 201 M C -0.931 175.281 176.300 -0.146 0.000 1.192 201 M CA -0.546 54.750 55.300 -0.007 0.000 0.886 201 M CB 2.798 35.381 32.600 -0.029 0.000 1.710 201 M HN 0.795 nan 8.290 nan 0.000 0.457 202 K N 1.113 121.187 120.400 -0.545 0.000 2.234 202 K HA 0.393 4.714 4.320 0.003 0.000 0.277 202 K C 0.176 176.527 176.600 -0.416 0.000 1.038 202 K CA -0.158 55.588 56.287 -0.902 0.000 0.888 202 K CB 1.585 33.184 32.500 -1.502 0.000 1.091 202 K HN 0.745 nan 8.250 nan 0.000 0.467 203 S N 3.680 119.248 115.700 -0.220 0.000 2.163 203 S HA -0.140 4.331 4.470 0.003 0.000 0.151 203 S C 0.797 175.304 174.600 -0.154 0.000 1.382 203 S CA 1.318 59.445 58.200 -0.121 0.000 2.383 203 S CB -0.254 62.959 63.200 0.022 0.000 0.325 203 S HN 1.014 nan 8.310 nan 0.000 0.349 204 N N 1.255 119.948 118.700 -0.013 0.000 2.178 204 N HA -0.325 4.416 4.740 0.003 0.000 0.229 204 N C 0.008 175.514 175.510 -0.007 0.000 1.390 204 N CA 1.888 54.943 53.050 0.008 0.000 0.820 204 N CB -2.433 36.083 38.487 0.049 0.000 1.303 204 N HN 0.707 nan 8.380 nan 0.000 0.628 205 N N -2.440 116.229 118.700 -0.051 0.000 2.753 205 N HA -0.215 4.526 4.740 0.003 0.000 0.251 205 N C -0.866 174.566 175.510 -0.130 0.000 1.097 205 N CA 1.397 54.385 53.050 -0.103 0.000 0.786 205 N CB -0.741 37.715 38.487 -0.052 0.000 1.137 205 N HN 0.663 nan 8.380 nan 0.000 0.566 206 R N -0.960 119.477 120.500 -0.105 0.000 2.536 206 R HA 0.427 4.769 4.340 0.003 0.000 0.279 206 R C -0.465 175.656 176.300 -0.299 0.000 1.001 206 R CA -0.544 55.464 56.100 -0.155 0.000 1.027 206 R CB 0.689 30.857 30.300 -0.222 0.000 1.096 206 R HN 0.100 nan 8.270 nan 0.000 0.502 207 W N 1.368 122.513 121.300 -0.258 0.000 2.351 207 W HA 0.288 4.950 4.660 0.003 0.000 0.311 207 W C -0.508 175.682 176.519 -0.549 0.000 1.168 207 W CA 0.048 57.218 57.345 -0.293 0.000 1.200 207 W CB 0.560 29.823 29.460 -0.329 0.000 1.221 207 W HN 0.389 nan 8.180 nan 0.000 0.519 208 Y N 1.229 121.496 120.300 -0.055 0.000 2.409 208 Y HA 0.222 4.773 4.550 0.003 0.000 0.343 208 Y C 0.126 175.986 175.900 -0.068 0.000 0.973 208 Y CA -1.312 56.734 58.100 -0.090 0.000 1.064 208 Y CB 1.906 40.322 38.460 -0.072 0.000 1.207 208 Y HN 0.298 nan 8.280 nan 0.000 0.452 209 Q N 3.490 123.332 119.800 0.070 0.000 2.361 209 Q HA 0.204 4.545 4.340 0.003 0.000 0.250 209 Q C 0.012 176.135 176.000 0.205 0.000 1.023 209 Q CA -0.401 55.460 55.803 0.097 0.000 0.915 209 Q CB 0.642 29.406 28.738 0.043 0.000 1.238 209 Q HN 0.765 nan 8.270 nan 0.000 0.451 210 M N 1.933 121.696 119.600 0.271 0.000 2.435 210 M HA 0.266 4.748 4.480 0.003 0.000 0.265 210 M C 0.763 177.284 176.300 0.368 0.000 1.104 210 M CA 0.590 56.040 55.300 0.249 0.000 1.140 210 M CB -0.010 32.700 32.600 0.185 0.000 1.372 210 M HN 0.573 nan 8.290 nan 0.000 0.456 211 G N 0.090 109.190 108.800 0.500 0.000 2.725 211 G HA2 0.733 4.694 3.960 0.003 0.000 0.288 211 G HA3 0.733 4.694 3.960 0.003 0.000 0.288 211 G C -1.463 173.654 174.900 0.362 0.000 1.399 211 G CA -0.600 44.749 45.100 0.414 0.000 0.859 211 G HN 0.124 nan 8.290 nan 0.000 0.479 212 I N 0.638 121.384 120.570 0.293 0.000 2.466 212 I HA 0.242 4.414 4.170 0.003 0.000 0.289 212 I C -0.032 176.237 176.117 0.252 0.000 1.026 212 I CA -1.032 60.430 61.300 0.270 0.000 1.078 212 I CB 2.353 40.474 38.000 0.201 0.000 1.249 212 I HN 0.121 nan 8.210 nan 0.000 0.429 213 V N 5.530 125.603 119.914 0.265 0.000 2.452 213 V HA -0.064 4.057 4.120 0.003 0.000 0.286 213 V C 0.880 176.991 176.094 0.027 0.000 0.995 213 V CA 0.768 63.092 62.300 0.039 0.000 1.116 213 V CB 0.510 32.408 31.823 0.125 0.000 0.954 213 V HN 0.965 nan 8.190 nan 0.000 0.473 214 S N 5.925 121.536 115.700 -0.149 0.000 2.755 214 S HA 0.356 4.827 4.470 0.003 0.000 0.165 214 S C 0.124 174.781 174.600 0.095 0.000 0.723 214 S CA -0.106 58.152 58.200 0.098 0.000 0.867 214 S CB 0.439 63.701 63.200 0.104 0.000 0.740 214 S HN 0.844 nan 8.310 nan 0.000 0.568 215 W N 0.386 121.617 121.300 -0.116 0.000 3.017 215 W HA 0.737 5.398 4.660 0.002 0.000 0.341 215 W C -0.422 176.083 176.519 -0.024 0.000 1.180 215 W CA -0.752 56.524 57.345 -0.116 0.000 1.097 215 W CB 0.506 29.880 29.460 -0.143 0.000 1.468 215 W HN 0.664 nan 8.180 nan 0.000 0.584 216 G N 0.324 109.285 108.800 0.269 0.000 2.632 216 G HA2 0.430 4.391 3.960 0.003 0.000 0.292 216 G HA3 0.430 4.391 3.960 0.003 0.000 0.292 216 G C -1.894 173.173 174.900 0.277 0.000 1.465 216 G CA -0.852 44.342 45.100 0.156 0.000 0.824 216 G HN 0.499 nan 8.290 nan 0.000 0.509 220 c N 0.706 119.326 118.600 0.033 0.000 2.955 220 c HA 0.796 5.368 4.570 0.003 0.000 0.229 220 c C 0.232 174.336 174.090 0.022 0.000 1.842 220 c CA -0.537 55.810 56.329 0.031 0.000 1.539 220 c CB -1.534 40.999 42.510 0.039 0.000 2.869 220 c HN 0.571 nan 8.230 nan 0.000 0.503 221 R N 0.471 120.955 120.500 -0.026 0.000 3.513 221 R HA 0.121 4.463 4.340 0.003 0.000 0.243 221 R C -2.012 174.243 176.300 -0.075 0.000 1.033 221 R CA -0.597 55.483 56.100 -0.034 0.000 1.083 221 R CB 0.764 31.053 30.300 -0.019 0.000 1.246 221 R HN 0.265 nan 8.270 nan 0.000 0.526 222 D N 0.799 121.166 120.400 -0.054 0.000 2.455 222 D HA 0.149 4.790 4.640 0.003 0.000 0.241 222 D C 1.389 177.629 176.300 -0.100 0.000 1.138 222 D CA 2.159 56.118 54.000 -0.069 0.000 0.877 222 D CB 1.091 41.875 40.800 -0.027 0.000 1.187 222 D HN 0.799 nan 8.370 nan 0.000 0.451 223 G N 1.787 110.488 108.800 -0.165 0.000 2.184 223 G HA2 -0.255 3.707 3.960 0.003 0.000 0.264 223 G HA3 -0.255 3.707 3.960 0.003 0.000 0.264 223 G C 0.427 175.155 174.900 -0.288 0.000 0.975 223 G CA 0.297 45.304 45.100 -0.156 0.000 0.642 223 G HN 0.424 nan 8.290 nan 0.000 0.536 224 K N -0.488 119.673 120.400 -0.397 0.000 2.166 224 K HA 0.771 5.093 4.320 0.003 0.000 0.245 224 K C -0.805 175.389 176.600 -0.676 0.000 0.967 224 K CA -0.616 55.484 56.287 -0.313 0.000 0.863 224 K CB 1.470 33.917 32.500 -0.087 0.000 1.107 224 K HN 0.215 nan 8.250 nan 0.000 0.436 225 Y N -1.530 118.759 120.300 -0.019 0.000 2.553 225 Y HA 0.406 4.958 4.550 0.003 0.000 0.347 225 Y C 0.729 176.471 175.900 -0.263 0.000 1.019 225 Y CA -1.090 56.914 58.100 -0.159 0.000 1.032 225 Y CB 1.973 40.253 38.460 -0.299 0.000 1.284 225 Y HN 0.692 nan 8.280 nan 0.000 0.466 226 G N 1.212 109.946 108.800 -0.109 0.000 2.415 226 G HA2 0.455 4.416 3.960 0.003 0.000 0.269 226 G HA3 0.455 4.416 3.960 0.003 0.000 0.269 226 G C -1.412 173.107 174.900 -0.636 0.000 1.209 226 G CA -0.127 44.805 45.100 -0.280 0.000 0.835 226 G HN 0.334 nan 8.290 nan 0.000 0.534 227 F N 0.379 119.797 119.950 -0.888 0.000 2.450 227 F HA 0.575 5.103 4.527 0.002 0.000 0.332 227 F C -0.383 174.763 175.800 -1.091 0.000 1.093 227 F CA -0.312 57.113 58.000 -0.958 0.000 1.003 227 F CB 2.045 40.147 39.000 -1.496 0.000 1.151 227 F HN 0.332 nan 8.300 nan 0.000 0.474 228 Y N -0.161 119.762 120.300 -0.627 0.000 2.512 228 Y HA 0.396 4.947 4.550 0.003 0.000 0.348 228 Y C 0.088 175.712 175.900 -0.460 0.000 0.990 228 Y CA -1.405 56.300 58.100 -0.658 0.000 1.033 228 Y CB 1.672 39.377 38.460 -1.257 0.000 1.259 228 Y HN 0.393 nan 8.280 nan 0.000 0.461 229 T N 2.526 117.069 114.554 -0.019 0.000 2.870 229 T HA -0.030 4.321 4.350 0.003 0.000 0.300 229 T C -0.173 174.661 174.700 0.223 0.000 0.989 229 T CA -0.113 62.061 62.100 0.122 0.000 1.139 229 T CB -0.136 68.826 68.868 0.157 0.000 0.920 229 T HN 0.471 nan 8.240 nan 0.000 0.537 230 H N 4.539 123.752 119.070 0.237 0.000 3.205 230 H HA 0.143 4.701 4.556 0.003 0.000 0.262 230 H C 1.085 176.577 175.328 0.273 0.000 1.333 230 H CA -0.443 55.830 56.048 0.374 0.000 1.499 230 H CB -0.109 29.840 29.762 0.312 0.000 1.609 230 H HN 0.400 nan 8.280 nan 0.000 0.498 231 V N 5.835 125.981 119.914 0.386 0.000 2.282 231 V HA -0.319 3.803 4.120 0.003 0.000 0.249 231 V C 2.222 178.532 176.094 0.360 0.000 1.057 231 V CA 2.012 64.513 62.300 0.335 0.000 1.032 231 V CB -0.894 31.102 31.823 0.287 0.000 0.645 231 V HN 0.580 nan 8.190 nan 0.000 0.447 232 F N 1.248 121.386 119.950 0.315 0.000 2.126 232 F HA -0.162 4.366 4.527 0.002 0.000 0.299 232 F C 2.552 178.484 175.800 0.219 0.000 1.096 232 F CA 1.682 59.833 58.000 0.252 0.000 1.255 232 F CB -0.405 38.727 39.000 0.220 0.000 0.997 232 F HN -0.018 nan 8.300 nan 0.000 0.479 233 R N -0.069 120.445 120.500 0.024 0.000 2.193 233 R HA -0.075 4.266 4.340 0.003 0.000 0.229 233 R C 1.545 177.775 176.300 -0.116 0.000 1.110 233 R CA 1.199 57.173 56.100 -0.211 0.000 0.988 233 R CB -0.362 29.805 30.300 -0.222 0.000 0.871 233 R HN 0.367 nan 8.270 nan 0.000 0.458 234 L N -0.280 120.957 121.223 0.024 0.000 2.728 234 L HA 0.138 4.480 4.340 0.003 0.000 0.238 234 L C 1.948 178.929 176.870 0.184 0.000 1.143 234 L CA -0.068 54.856 54.840 0.139 0.000 0.937 234 L CB 0.129 42.307 42.059 0.199 0.000 1.225 234 L HN -0.029 nan 8.230 nan 0.000 0.507 235 K N 0.831 121.244 120.400 0.022 0.000 2.103 235 K HA -0.211 4.111 4.320 0.003 0.000 0.207 235 K C 1.805 178.418 176.600 0.023 0.000 1.048 235 K CA 1.344 57.649 56.287 0.031 0.000 0.930 235 K CB 0.273 32.760 32.500 -0.023 0.000 0.716 235 K HN 0.019 nan 8.250 nan 0.000 0.444 236 K N -0.183 120.216 120.400 -0.002 0.000 2.097 236 K HA -0.171 4.151 4.320 0.003 0.000 0.206 236 K C 1.371 178.006 176.600 0.058 0.000 1.049 236 K CA 1.336 57.630 56.287 0.012 0.000 0.933 236 K CB -0.539 31.965 32.500 0.007 0.000 0.717 236 K HN 0.381 nan 8.250 nan 0.000 0.442 237 W N 1.023 122.310 121.300 -0.021 0.000 2.381 237 W HA -0.057 4.605 4.660 0.002 0.000 0.301 237 W C 1.437 177.924 176.519 -0.054 0.000 1.205 237 W CA 1.212 58.541 57.345 -0.026 0.000 1.285 237 W CB -0.210 29.270 29.460 0.033 0.000 1.133 237 W HN -0.045 nan 8.180 nan 0.000 0.521 238 I N 0.686 121.188 120.570 -0.115 0.000 2.099 238 I HA -0.411 3.760 4.170 0.003 0.000 0.239 238 I C 2.600 178.448 176.117 -0.448 0.000 1.066 238 I CA 2.011 63.084 61.300 -0.377 0.000 1.324 238 I CB -0.969 36.982 38.000 -0.082 0.000 1.037 238 I HN 0.068 nan 8.210 nan 0.000 0.401 239 Q N 0.517 120.164 119.800 -0.255 0.000 2.112 239 Q HA -0.296 4.045 4.340 0.003 0.000 0.206 239 Q C 2.262 178.099 176.000 -0.272 0.000 0.987 239 Q CA 1.864 57.528 55.803 -0.232 0.000 0.858 239 Q CB -0.232 28.434 28.738 -0.119 0.000 0.905 239 Q HN 0.388 nan 8.270 nan 0.000 0.420 240 K N 0.320 120.562 120.400 -0.263 0.000 2.032 240 K HA -0.168 4.154 4.320 0.003 0.000 0.209 240 K C 1.966 178.381 176.600 -0.308 0.000 1.048 240 K CA 1.362 57.506 56.287 -0.238 0.000 0.927 240 K CB 0.014 32.412 32.500 -0.171 0.000 0.712 240 K HN 0.032 nan 8.250 nan 0.000 0.441 241 V N 1.465 121.072 119.914 -0.512 0.000 2.295 241 V HA -0.243 3.878 4.120 0.003 0.000 0.246 241 V C 2.229 178.075 176.094 -0.413 0.000 1.049 241 V CA 1.761 63.759 62.300 -0.503 0.000 1.024 241 V CB -0.311 30.909 31.823 -1.006 0.000 0.648 241 V HN 0.335 nan 8.190 nan 0.000 0.447 242 I N 0.111 120.299 120.570 -0.636 0.000 2.546 242 I HA -0.157 4.015 4.170 0.003 0.000 0.255 242 I C 1.663 177.630 176.117 -0.251 0.000 1.163 242 I CA 1.162 62.081 61.300 -0.634 0.000 1.457 242 I CB -0.326 37.168 38.000 -0.843 0.000 1.092 242 I HN 0.301 nan 8.210 nan 0.000 0.434 243 D N 0.156 120.415 120.400 -0.234 0.000 2.340 243 D HA -0.049 4.592 4.640 0.003 0.000 0.220 243 D C 1.857 178.053 176.300 -0.173 0.000 1.039 243 D CA 0.681 54.586 54.000 -0.158 0.000 0.866 243 D CB 0.271 40.983 40.800 -0.145 0.000 0.913 243 D HN 0.438 nan 8.370 nan 0.000 0.523 244 Q N -1.391 118.260 119.800 -0.249 0.000 2.342 244 Q HA 0.178 4.519 4.340 0.003 0.000 0.261 244 Q C -0.011 175.642 176.000 -0.578 0.000 0.841 244 Q CA 0.138 55.664 55.803 -0.460 0.000 0.969 244 Q CB 1.060 29.381 28.738 -0.695 0.000 1.136 244 Q HN 0.115 nan 8.270 nan 0.000 0.528 245 F N 0.000 119.928 119.950 -0.037 0.000 2.286 245 F HA 0.000 4.529 4.527 0.003 0.000 0.279 245 F CA 0.000 58.056 58.000 0.094 0.000 1.383 245 F CB 0.000 39.032 39.000 0.054 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574