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 1d6w_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEDXIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKETXXG 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 0.000 174.102 174.090 0.020 0.000 1.270 1 c CA 0.000 56.330 56.329 0.002 0.000 1.963 1 c CB 0.000 42.462 42.510 -0.080 0.000 2.134 2 G N 1.503 110.338 108.800 0.058 0.000 2.180 2 G HA2 -0.212 3.703 3.960 -0.075 0.000 0.263 2 G HA3 -0.212 3.703 3.960 -0.075 0.000 0.263 2 G C -0.287 174.781 174.900 0.280 0.000 0.989 2 G CA 0.792 45.927 45.100 0.058 0.000 0.692 2 G HN 1.383 nan 8.290 nan 0.000 0.526 3 L N 0.663 122.037 121.223 0.251 0.000 2.277 3 L HA 0.464 4.759 4.340 -0.075 0.000 0.284 3 L C 0.868 177.734 176.870 -0.007 0.000 1.028 3 L CA -0.883 54.048 54.840 0.152 0.000 0.835 3 L CB 1.137 43.239 42.059 0.072 0.000 1.215 3 L HN 0.084 nan 8.230 nan 0.000 0.425 4 R N 3.860 124.438 120.500 0.131 0.000 2.389 4 R HA 0.155 4.450 4.340 -0.075 0.000 0.295 4 R C -1.544 174.700 176.300 -0.094 0.000 1.075 4 R CA -1.558 54.538 56.100 -0.006 0.000 1.005 4 R CB 0.674 31.065 30.300 0.152 0.000 0.987 4 R HN 0.294 nan 8.270 nan 0.000 0.452 5 P HA -0.190 nan 4.420 nan 0.000 0.216 5 P C 0.647 177.830 177.300 -0.196 0.000 1.150 5 P CA 1.138 64.109 63.100 -0.215 0.000 0.843 5 P CB 0.251 31.808 31.700 -0.238 0.000 0.787 6 L N -3.934 117.150 121.223 -0.232 0.000 2.529 6 L HA 0.161 4.456 4.340 -0.075 0.000 0.223 6 L C 1.406 177.843 176.870 -0.721 0.000 1.113 6 L CA 1.162 55.713 54.840 -0.481 0.000 0.861 6 L CB -0.883 40.821 42.059 -0.592 0.000 1.012 6 L HN -0.078 nan 8.230 nan 0.000 0.461 7 F N -1.315 118.595 119.950 -0.066 0.000 2.129 7 F HA 0.156 4.636 4.527 -0.079 0.000 0.234 7 F C 2.161 177.967 175.800 0.010 0.000 1.092 7 F CA -0.245 57.750 58.000 -0.009 0.000 1.242 7 F CB -0.473 38.546 39.000 0.031 0.000 1.604 7 F HN -0.252 nan 8.300 nan 0.000 0.527 8 E N 1.024 121.379 120.200 0.260 0.000 2.065 8 E HA -0.232 4.073 4.350 -0.075 0.000 0.201 8 E C 1.861 178.497 176.600 0.061 0.000 1.016 8 E CA 1.674 58.163 56.400 0.147 0.000 0.818 8 E CB -0.277 29.511 29.700 0.146 0.000 0.749 8 E HN 0.016 nan 8.360 nan 0.000 0.453 9 K N 0.623 121.036 120.400 0.023 0.000 2.113 9 K HA -0.135 4.140 4.320 -0.075 0.000 0.208 9 K C 1.300 177.884 176.600 -0.027 0.000 1.047 9 K CA 1.457 57.734 56.287 -0.017 0.000 0.928 9 K CB 0.013 32.477 32.500 -0.060 0.000 0.716 9 K HN 0.195 nan 8.250 nan 0.000 0.446 10 K N -1.190 119.185 120.400 -0.041 0.000 2.399 10 K HA 0.223 4.499 4.320 -0.075 0.000 0.204 10 K C 0.040 176.623 176.600 -0.029 0.000 1.023 10 K CA 0.327 56.581 56.287 -0.054 0.000 1.127 10 K CB 0.775 33.215 32.500 -0.099 0.000 0.856 10 K HN -0.044 nan 8.250 nan 0.000 0.514 11 S N 0.580 116.282 115.700 0.004 0.000 3.749 11 S HA -0.123 4.302 4.470 -0.075 0.000 0.348 11 S C -0.266 174.358 174.600 0.039 0.000 1.045 11 S CA 0.169 58.384 58.200 0.025 0.000 1.051 11 S CB -1.591 61.615 63.200 0.011 0.000 0.898 11 S HN 0.428 nan 8.310 nan 0.000 0.472 12 L N 1.146 122.408 121.223 0.065 0.000 2.334 12 L HA 0.635 4.931 4.340 -0.075 0.000 0.276 12 L C 0.820 177.864 176.870 0.289 0.000 1.014 12 L CA -0.847 54.055 54.840 0.104 0.000 0.815 12 L CB 1.489 43.529 42.059 -0.032 0.000 1.268 12 L HN 0.327 nan 8.230 nan 0.000 0.428 13 E N 0.413 120.770 120.200 0.262 0.000 2.803 13 E HA 0.228 4.533 4.350 -0.075 0.000 0.250 13 E C -1.062 175.707 176.600 0.283 0.000 1.102 13 E CA -0.866 55.681 56.400 0.245 0.000 1.017 13 E CB 0.943 30.716 29.700 0.123 0.000 1.346 13 E HN 0.474 nan 8.360 nan 0.000 0.532 17 V N 5.610 125.557 119.914 0.056 0.000 2.394 17 V HA 0.502 4.577 4.120 -0.075 0.000 0.282 17 V C 0.614 176.741 176.094 0.055 0.000 1.031 17 V CA -0.372 61.959 62.300 0.051 0.000 0.881 17 V CB 1.217 33.072 31.823 0.053 0.000 0.982 17 V HN 0.847 nan 8.190 nan 0.000 0.451 18 E N 1.802 122.027 120.200 0.042 0.000 2.553 18 E HA -0.160 4.145 4.350 -0.075 0.000 0.264 18 E C 0.518 177.143 176.600 0.041 0.000 1.068 18 E CA 0.968 57.391 56.400 0.039 0.000 0.774 18 E CB -1.146 28.582 29.700 0.046 0.000 1.349 18 E HN 0.998 nan 8.360 nan 0.000 0.404 19 G N -0.034 108.785 108.800 0.031 0.000 2.671 19 G HA2 0.705 4.620 3.960 -0.075 0.000 0.275 19 G HA3 0.705 4.620 3.960 -0.075 0.000 0.275 19 G C -0.035 174.870 174.900 0.009 0.000 1.368 19 G CA 0.335 45.447 45.100 0.020 0.000 1.044 19 G HN 0.339 nan 8.290 nan 0.000 0.543 20 S N -1.125 114.573 115.700 -0.003 0.000 2.627 20 S HA 0.500 4.925 4.470 -0.075 0.000 0.283 20 S C -1.408 173.184 174.600 -0.014 0.000 1.127 20 S CA -0.879 57.319 58.200 -0.003 0.000 0.863 20 S CB 2.139 65.340 63.200 0.001 0.000 1.121 20 S HN 0.396 nan 8.310 nan 0.000 0.479 21 D N 1.658 122.058 120.400 -0.001 0.000 2.424 21 D HA 0.465 5.060 4.640 -0.075 0.000 0.244 21 D C 0.552 176.865 176.300 0.022 0.000 1.134 21 D CA 0.361 54.365 54.000 0.007 0.000 0.881 21 D CB 1.016 41.840 40.800 0.040 0.000 1.191 21 D HN 0.839 nan 8.370 nan 0.000 0.445 22 A N 2.820 125.656 122.820 0.026 0.000 2.351 22 A HA 0.186 4.462 4.320 -0.075 0.000 0.257 22 A C 0.522 178.174 177.584 0.114 0.000 1.087 22 A CA -0.387 51.660 52.037 0.017 0.000 0.798 22 A CB 0.395 19.369 19.000 -0.045 0.000 1.033 22 A HN 0.521 nan 8.150 nan 0.000 0.488 23 E N 0.715 120.928 120.200 0.021 0.000 2.349 23 E HA 0.250 4.556 4.350 -0.075 0.000 0.262 23 E C -0.284 176.295 176.600 -0.036 0.000 1.088 23 E CA -0.662 55.763 56.400 0.042 0.000 0.899 23 E CB 0.682 30.466 29.700 0.142 0.000 1.044 23 E HN 0.474 nan 8.360 nan 0.000 0.420 24 I N 1.751 122.245 120.570 -0.127 0.000 2.752 24 I HA -0.063 4.062 4.170 -0.075 0.000 0.289 24 I C 1.403 177.563 176.117 0.072 0.000 1.197 24 I CA 1.015 62.208 61.300 -0.178 0.000 1.432 24 I CB -0.469 37.452 38.000 -0.131 0.000 1.359 24 I HN 0.937 nan 8.210 nan 0.000 0.571 25 G N 5.510 114.358 108.800 0.081 0.000 2.198 25 G HA2 -0.327 3.588 3.960 -0.075 0.000 0.260 25 G HA3 -0.327 3.588 3.960 -0.075 0.000 0.260 25 G C 0.920 175.859 174.900 0.065 0.000 1.025 25 G CA 0.648 45.794 45.100 0.076 0.000 0.769 25 G HN 0.675 nan 8.290 nan 0.000 0.507 26 M N -0.574 118.971 119.600 -0.090 0.000 2.288 26 M HA 0.196 4.631 4.480 -0.075 0.000 0.266 26 M C 1.164 177.044 176.300 -0.700 0.000 1.072 26 M CA 1.576 56.617 55.300 -0.432 0.000 1.132 26 M CB 0.357 32.730 32.600 -0.378 0.000 1.386 26 M HN 0.162 nan 8.290 nan 0.000 0.432 27 S N 0.503 115.787 115.700 -0.693 0.000 2.128 27 S HA 0.303 4.728 4.470 -0.075 0.000 0.157 27 S C -2.060 171.863 174.600 -1.127 0.000 1.650 27 S CA -1.190 56.327 58.200 -1.139 0.000 1.269 27 S CB 0.747 63.543 63.200 -0.673 0.000 1.227 27 S HN 0.186 nan 8.310 nan 0.000 0.405 28 P HA -0.029 nan 4.420 nan 0.000 0.225 28 P C 0.711 177.838 177.300 -0.289 0.000 1.148 28 P CA 0.735 63.534 63.100 -0.501 0.000 0.779 28 P CB -0.181 31.337 31.700 -0.304 0.000 0.780 29 W N -1.101 120.194 121.300 -0.008 0.000 3.197 29 W HA 0.362 4.982 4.660 -0.066 0.000 0.274 29 W C 0.582 177.130 176.519 0.047 0.000 1.297 29 W CA -0.502 56.847 57.345 0.007 0.000 1.662 29 W CB -1.471 27.982 29.460 -0.012 0.000 1.106 29 W HN -0.166 nan 8.180 nan 0.000 0.663 30 Q N 2.439 122.237 119.800 -0.004 0.000 2.274 30 Q HA 0.271 4.567 4.340 -0.075 0.000 0.280 30 Q C -0.757 175.379 176.000 0.226 0.000 1.047 30 Q CA 0.348 56.210 55.803 0.099 0.000 0.907 30 Q CB 0.804 29.475 28.738 -0.112 0.000 1.171 30 Q HN 0.126 nan 8.270 nan 0.000 0.381 31 V N 5.709 125.796 119.914 0.289 0.000 2.769 31 V HA 0.460 4.535 4.120 -0.075 0.000 0.312 31 V C -0.367 175.955 176.094 0.380 0.000 1.061 31 V CA -0.921 61.558 62.300 0.299 0.000 0.931 31 V CB 1.940 33.903 31.823 0.234 0.000 1.010 31 V HN 0.962 nan 8.190 nan 0.000 0.433 32 M N 4.220 123.990 119.600 0.284 0.000 2.149 32 M HA 0.540 4.975 4.480 -0.075 0.000 0.342 32 M C -1.703 174.702 176.300 0.175 0.000 1.068 32 M CA -0.821 54.607 55.300 0.214 0.000 0.991 32 M CB 1.169 33.687 32.600 -0.136 0.000 1.596 32 M HN 0.474 nan 8.290 nan 0.000 0.439 33 L N 6.139 127.480 121.223 0.195 0.000 2.283 33 L HA 0.392 4.687 4.340 -0.075 0.000 0.287 33 L C -1.242 175.750 176.870 0.203 0.000 1.073 33 L CA 0.510 55.450 54.840 0.166 0.000 0.822 33 L CB 0.248 42.380 42.059 0.120 0.000 1.186 33 L HN 0.577 nan 8.230 nan 0.000 0.436 34 F N 4.206 124.158 119.950 0.002 0.000 2.469 34 F HA 0.554 5.048 4.527 -0.055 0.000 0.332 34 F C 0.636 176.428 175.800 -0.013 0.000 1.103 34 F CA -0.611 57.378 58.000 -0.018 0.000 0.979 34 F CB 1.143 40.123 39.000 -0.034 0.000 1.137 34 F HN 0.460 nan 8.300 nan 0.000 0.463 35 R N 1.404 121.540 120.500 -0.607 0.000 2.527 35 R HA 0.366 4.661 4.340 -0.075 0.000 0.236 35 R C -0.318 175.683 176.300 -0.498 0.000 1.257 35 R CA -0.644 55.196 56.100 -0.434 0.000 1.088 35 R CB 0.984 31.070 30.300 -0.356 0.000 1.396 35 R HN 0.633 nan 8.270 nan 0.000 0.571 36 S N 1.889 117.518 115.700 -0.119 0.000 2.506 36 S HA 0.120 4.545 4.470 -0.075 0.000 0.291 36 S C -1.817 172.727 174.600 -0.095 0.000 1.230 36 S CA -1.409 56.736 58.200 -0.093 0.000 1.107 36 S CB 0.190 63.356 63.200 -0.056 0.000 0.942 36 S HN 0.304 nan 8.310 nan 0.000 0.502 37 P HA 0.060 nan 4.420 nan 0.000 0.271 37 P C -0.817 176.373 177.300 -0.183 0.000 1.238 37 P CA -0.246 62.792 63.100 -0.104 0.000 0.794 37 P CB 0.382 32.031 31.700 -0.084 0.000 0.959 38 Q N 0.874 120.571 119.800 -0.171 0.000 2.361 38 Q HA 0.212 4.507 4.340 -0.075 0.000 0.250 38 Q C 0.023 175.755 176.000 -0.445 0.000 1.023 38 Q CA -0.000 55.602 55.803 -0.334 0.000 0.915 38 Q CB 0.496 29.255 28.738 0.035 0.000 1.238 38 Q HN 0.466 nan 8.270 nan 0.000 0.451 39 E N 1.803 121.498 120.200 -0.842 0.000 2.392 39 E HA 0.363 4.668 4.350 -0.075 0.000 0.279 39 E C -1.303 175.016 176.600 -0.468 0.000 0.964 39 E CA -1.065 55.066 56.400 -0.449 0.000 0.777 39 E CB 1.126 30.692 29.700 -0.223 0.000 1.249 39 E HN 0.322 nan 8.360 nan 0.000 0.449 40 L N 2.972 124.160 121.223 -0.059 0.000 2.418 40 L HA 0.147 4.442 4.340 -0.075 0.000 0.274 40 L C -0.079 176.802 176.870 0.019 0.000 1.135 40 L CA -0.036 54.855 54.840 0.086 0.000 0.870 40 L CB 0.254 42.393 42.059 0.133 0.000 1.154 40 L HN 0.782 nan 8.230 nan 0.000 0.462 41 L N 4.081 125.320 121.223 0.026 0.000 2.130 41 L HA 0.134 4.429 4.340 -0.075 0.000 0.200 41 L C 0.532 177.447 176.870 0.076 0.000 1.075 41 L CA 0.482 55.338 54.840 0.025 0.000 0.768 41 L CB 0.106 42.168 42.059 0.004 0.000 0.933 41 L HN 0.671 nan 8.230 nan 0.000 0.451 42 c N -2.427 116.241 118.600 0.114 0.000 3.284 42 c HA 0.559 5.084 4.570 -0.075 0.000 0.348 42 c C 0.466 174.677 174.090 0.201 0.000 1.448 42 c CA -0.979 55.429 56.329 0.132 0.000 1.223 42 c CB 0.946 43.493 42.510 0.061 0.000 1.588 42 c HN 0.478 nan 8.230 nan 0.000 0.451 43 G N 0.092 109.018 108.800 0.210 0.000 2.543 43 G HA2 0.845 4.761 3.960 -0.075 0.000 0.290 43 G HA3 0.845 4.761 3.960 -0.075 0.000 0.290 43 G C -0.548 174.475 174.900 0.205 0.000 1.310 43 G CA 0.470 45.724 45.100 0.256 0.000 1.025 43 G HN 1.792 nan 8.290 nan 0.000 0.502 44 A N -1.444 121.509 122.820 0.222 0.000 2.490 44 A HA 0.762 5.037 4.320 -0.075 0.000 0.292 44 A C -0.482 177.242 177.584 0.233 0.000 1.047 44 A CA 0.198 52.358 52.037 0.205 0.000 0.632 44 A CB 0.726 19.840 19.000 0.190 0.000 1.323 44 A HN 2.136 nan 8.150 nan 0.000 0.448 45 S N -0.189 115.650 115.700 0.232 0.000 2.549 45 S HA 0.734 5.159 4.470 -0.075 0.000 0.280 45 S C -1.024 173.721 174.600 0.240 0.000 1.109 45 S CA -0.689 57.667 58.200 0.261 0.000 0.905 45 S CB 1.575 64.923 63.200 0.246 0.000 1.081 45 S HN 1.271 nan 8.310 nan 0.000 0.477 46 L N 3.609 124.988 121.223 0.259 0.000 2.265 46 L HA 0.474 4.769 4.340 -0.075 0.000 0.288 46 L C 0.539 177.513 176.870 0.174 0.000 1.058 46 L CA -0.609 54.364 54.840 0.222 0.000 0.809 46 L CB 0.952 43.135 42.059 0.207 0.000 1.179 46 L HN 0.999 nan 8.230 nan 0.000 0.429 47 I N 0.697 121.377 120.570 0.183 0.000 4.187 47 I HA 0.209 4.334 4.170 -0.075 0.000 0.326 47 I C 0.633 176.836 176.117 0.143 0.000 1.302 47 I CA -0.046 61.330 61.300 0.126 0.000 1.196 47 I CB 0.651 38.724 38.000 0.123 0.000 1.095 47 I HN 0.554 nan 8.210 nan 0.000 0.411 48 S N 0.867 116.711 115.700 0.240 0.000 2.800 48 S HA 0.207 4.632 4.470 -0.075 0.000 0.293 48 S C -0.111 174.749 174.600 0.433 0.000 1.209 48 S CA 0.056 58.444 58.200 0.312 0.000 0.884 48 S CB 0.961 64.351 63.200 0.315 0.000 1.244 48 S HN 0.302 nan 8.310 nan 0.000 0.540 49 D N -0.619 120.034 120.400 0.422 0.000 2.349 49 D HA 0.124 4.719 4.640 -0.075 0.000 0.224 49 D C 1.003 177.388 176.300 0.142 0.000 1.029 49 D CA 0.189 54.351 54.000 0.269 0.000 0.879 49 D CB -0.096 40.617 40.800 -0.146 0.000 0.906 49 D HN 0.496 nan 8.370 nan 0.000 0.528 50 R N -1.796 118.803 120.500 0.165 0.000 2.539 50 R HA 0.229 4.525 4.340 -0.075 0.000 0.342 50 R C -1.092 175.057 176.300 -0.252 0.000 0.941 50 R CA -0.343 55.712 56.100 -0.074 0.000 1.146 50 R CB 0.640 30.826 30.300 -0.190 0.000 1.541 50 R HN -0.041 nan 8.270 nan 0.000 0.525 51 W N -0.081 121.283 121.300 0.107 0.000 2.785 51 W HA 0.567 5.182 4.660 -0.074 0.000 0.333 51 W C -0.943 175.647 176.519 0.118 0.000 1.062 51 W CA -0.790 56.615 57.345 0.100 0.000 1.233 51 W CB 1.889 31.390 29.460 0.068 0.000 1.413 51 W HN -0.373 nan 8.180 nan 0.000 0.489 52 V N 4.566 124.696 119.914 0.360 0.000 2.540 52 V HA 0.442 4.517 4.120 -0.075 0.000 0.302 52 V C -0.894 175.374 176.094 0.291 0.000 1.035 52 V CA -1.029 61.436 62.300 0.276 0.000 0.873 52 V CB 1.564 33.512 31.823 0.208 0.000 0.992 52 V HN 0.357 nan 8.190 nan 0.000 0.428 53 L N 4.558 125.932 121.223 0.251 0.000 2.317 53 L HA 0.889 5.184 4.340 -0.075 0.000 0.281 53 L C -0.054 176.939 176.870 0.206 0.000 1.024 53 L CA 0.925 55.908 54.840 0.239 0.000 0.810 53 L CB 1.765 43.954 42.059 0.217 0.000 1.240 53 L HN 0.872 nan 8.230 nan 0.000 0.427 54 T N 2.869 117.535 114.554 0.187 0.000 2.711 54 T HA 0.772 5.077 4.350 -0.075 0.000 0.302 54 T C -1.442 173.302 174.700 0.074 0.000 1.373 54 T CA -0.064 62.111 62.100 0.125 0.000 1.000 54 T CB 1.073 70.000 68.868 0.098 0.000 1.483 54 T HN 0.868 nan 8.240 nan 0.000 0.499 55 A N 0.905 123.712 122.820 -0.021 0.000 2.363 55 A HA 0.696 4.971 4.320 -0.075 0.000 0.270 55 A C 1.528 178.977 177.584 -0.225 0.000 1.121 55 A CA 0.301 52.272 52.037 -0.111 0.000 0.800 55 A CB 0.171 19.034 19.000 -0.228 0.000 1.052 55 A HN 1.262 nan 8.150 nan 0.000 0.493 56 A N 1.550 124.206 122.820 -0.274 0.000 1.972 56 A HA -0.170 4.105 4.320 -0.075 0.000 0.219 56 A C 1.750 179.090 177.584 -0.405 0.000 1.169 56 A CA 1.749 53.510 52.037 -0.460 0.000 0.635 56 A CB -0.956 17.427 19.000 -1.028 0.000 0.810 56 A HN 1.093 nan 8.150 nan 0.000 0.446 57 H N -2.308 116.614 119.070 -0.247 0.000 2.559 57 H HA -0.012 4.499 4.556 -0.074 0.000 0.273 57 H C 1.605 176.948 175.328 0.025 0.000 1.000 57 H CA 1.136 57.196 56.048 0.020 0.000 1.195 57 H CB -0.585 29.266 29.762 0.148 0.000 1.368 57 H HN 0.413 nan 8.280 nan 0.000 0.592 58 c N 1.086 119.489 118.600 -0.327 0.000 2.495 58 c HA 0.251 4.776 4.570 -0.075 0.000 0.275 58 c C 1.406 175.455 174.090 -0.068 0.000 1.392 58 c CA -0.152 56.056 56.329 -0.203 0.000 1.766 58 c CB -0.537 41.849 42.510 -0.207 0.000 1.933 58 c HN 0.370 nan 8.230 nan 0.000 0.519 59 L N -0.610 120.575 121.223 -0.063 0.000 2.298 59 L HA 0.419 4.714 4.340 -0.075 0.000 0.268 59 L C 0.261 177.120 176.870 -0.019 0.000 1.010 59 L CA -0.268 54.553 54.840 -0.032 0.000 0.812 59 L CB 0.929 42.972 42.059 -0.027 0.000 1.331 59 L HN -0.108 nan 8.230 nan 0.000 0.450 60 T N -0.907 113.623 114.554 -0.039 0.000 2.902 60 T HA 0.113 4.418 4.350 -0.075 0.000 0.280 60 T C 0.996 175.671 174.700 -0.041 0.000 0.992 60 T CA -0.650 61.423 62.100 -0.044 0.000 1.015 60 T CB 1.178 70.020 68.868 -0.043 0.000 1.044 60 T HN 0.622 nan 8.240 nan 0.000 0.520 61 E N 1.510 121.680 120.200 -0.050 0.000 2.268 61 E HA -0.135 4.170 4.350 -0.075 0.000 0.195 61 E C 0.853 177.435 176.600 -0.030 0.000 0.995 61 E CA 0.870 57.245 56.400 -0.043 0.000 0.836 61 E CB -0.232 29.432 29.700 -0.060 0.000 0.763 61 E HN 0.522 nan 8.360 nan 0.000 0.491 62 N N 1.161 119.842 118.700 -0.032 0.000 2.398 62 N HA -0.030 4.665 4.740 -0.075 0.000 0.188 62 N C 0.362 175.859 175.510 -0.022 0.000 1.122 62 N CA 0.401 53.436 53.050 -0.025 0.000 0.866 62 N CB 0.234 38.705 38.487 -0.027 0.000 0.970 62 N HN 0.113 nan 8.380 nan 0.000 0.462 63 D N 0.519 120.903 120.400 -0.026 0.000 2.327 63 D HA 0.194 4.789 4.640 -0.075 0.000 0.205 63 D C 0.642 176.926 176.300 -0.028 0.000 0.989 63 D CA 0.486 54.467 54.000 -0.032 0.000 0.873 63 D CB 0.678 41.455 40.800 -0.037 0.000 0.955 63 D HN 0.198 nan 8.370 nan 0.000 0.515 64 L N -0.289 120.928 121.223 -0.009 0.000 2.283 64 L HA 0.530 4.826 4.340 -0.075 0.000 0.259 64 L C -1.047 175.852 176.870 0.049 0.000 1.027 64 L CA -1.102 53.748 54.840 0.016 0.000 0.828 64 L CB 1.795 43.867 42.059 0.021 0.000 1.380 64 L HN -0.275 nan 8.230 nan 0.000 0.425 65 L N 0.780 122.062 121.223 0.099 0.000 2.401 65 L HA 0.601 4.896 4.340 -0.075 0.000 0.266 65 L C -0.686 176.270 176.870 0.143 0.000 0.991 65 L CA -0.387 54.530 54.840 0.128 0.000 0.818 65 L CB 2.241 44.421 42.059 0.201 0.000 1.321 65 L HN 0.179 nan 8.230 nan 0.000 0.413 66 V N 4.194 124.168 119.914 0.100 0.000 2.384 66 V HA 0.557 4.633 4.120 -0.075 0.000 0.287 66 V C -0.272 175.866 176.094 0.073 0.000 1.020 66 V CA -0.655 61.706 62.300 0.101 0.000 0.850 66 V CB 1.677 33.556 31.823 0.093 0.000 0.987 66 V HN 0.621 nan 8.190 nan 0.000 0.436 67 R N 6.027 126.561 120.500 0.056 0.000 2.310 67 R HA 0.657 4.952 4.340 -0.075 0.000 0.324 67 R C -1.140 175.190 176.300 0.050 0.000 0.955 67 R CA -0.443 55.656 56.100 -0.002 0.000 0.830 67 R CB 1.751 31.969 30.300 -0.138 0.000 1.154 67 R HN 0.566 nan 8.270 nan 0.000 0.458 68 I N 0.887 121.498 120.570 0.070 0.000 2.441 68 I HA 0.388 4.513 4.170 -0.075 0.000 0.295 68 I C 0.936 177.112 176.117 0.099 0.000 0.994 68 I CA -0.353 61.016 61.300 0.116 0.000 1.144 68 I CB 2.110 40.192 38.000 0.136 0.000 1.314 68 I HN 0.903 nan 8.210 nan 0.000 0.445 69 G N 3.732 112.610 108.800 0.131 0.000 2.132 69 G HA2 -0.204 3.711 3.960 -0.075 0.000 0.228 69 G HA3 -0.204 3.711 3.960 -0.075 0.000 0.228 69 G C 0.012 174.966 174.900 0.090 0.000 1.000 69 G CA -0.447 44.730 45.100 0.129 0.000 0.693 69 G HN 0.566 nan 8.290 nan 0.000 0.515 70 K N -1.264 119.226 120.400 0.149 0.000 2.098 70 K HA 0.592 4.867 4.320 -0.075 0.000 0.257 70 K C 0.749 177.584 176.600 0.391 0.000 0.999 70 K CA -0.481 55.900 56.287 0.157 0.000 0.924 70 K CB 1.247 33.755 32.500 0.014 0.000 1.028 70 K HN 0.290 nan 8.250 nan 0.000 0.466 71 H N -0.393 118.792 119.070 0.191 0.000 2.067 71 H HA 0.104 4.604 4.556 -0.094 0.000 0.220 71 H C 0.035 175.557 175.328 0.323 0.000 0.883 71 H CA 0.315 56.500 56.048 0.228 0.000 1.042 71 H CB 0.339 30.136 29.762 0.058 0.000 1.305 71 H HN 0.471 nan 8.280 nan 0.000 0.430 72 S N 0.847 116.598 115.700 0.085 0.000 2.548 72 S HA 0.135 4.560 4.470 -0.075 0.000 0.277 72 S C 1.383 175.898 174.600 -0.141 0.000 1.315 72 S CA -0.418 57.765 58.200 -0.028 0.000 1.050 72 S CB 0.877 64.052 63.200 -0.042 0.000 0.918 72 S HN 0.513 nan 8.310 nan 0.000 0.497 73 R N 1.864 122.272 120.500 -0.154 0.000 2.075 73 R HA -0.063 4.232 4.340 -0.075 0.000 0.232 73 R C 1.887 177.987 176.300 -0.333 0.000 1.126 73 R CA 2.088 57.929 56.100 -0.431 0.000 0.963 73 R CB -0.485 29.780 30.300 -0.057 0.000 0.858 73 R HN 0.893 nan 8.270 nan 0.000 0.435 74 T N -2.760 111.696 114.554 -0.163 0.000 3.018 74 T HA 0.223 4.528 4.350 -0.075 0.000 0.246 74 T C 0.744 175.390 174.700 -0.090 0.000 1.026 74 T CA -0.386 61.655 62.100 -0.099 0.000 1.081 74 T CB 0.201 69.049 68.868 -0.033 0.000 0.970 74 T HN 0.028 nan 8.240 nan 0.000 0.475 75 R N 0.676 121.125 120.500 -0.084 0.000 2.490 75 R HA 0.526 4.821 4.340 -0.075 0.000 0.278 75 R C -0.280 175.982 176.300 -0.063 0.000 1.069 75 R CA -0.756 55.315 56.100 -0.049 0.000 1.080 75 R CB 0.459 30.735 30.300 -0.040 0.000 1.030 75 R HN 0.342 nan 8.270 nan 0.000 0.491 76 Y N 1.357 121.578 120.300 -0.133 0.000 2.455 76 Y HA 0.385 4.908 4.550 -0.046 0.000 0.398 76 Y C -0.203 175.631 175.900 -0.111 0.000 1.386 76 Y CA -0.542 57.471 58.100 -0.145 0.000 1.816 76 Y CB 0.806 39.191 38.460 -0.126 0.000 1.740 76 Y HN 0.414 nan 8.280 nan 0.000 0.612 77 R N 1.130 121.212 120.500 -0.697 0.000 2.647 77 R HA 0.189 4.484 4.340 -0.075 0.000 0.260 77 R C -0.691 175.449 176.300 -0.267 0.000 1.154 77 R CA 0.076 55.890 56.100 -0.477 0.000 1.029 77 R CB 0.508 30.708 30.300 -0.166 0.000 1.262 77 R HN 1.006 nan 8.270 nan 0.000 0.437 78 N N 1.566 120.154 118.700 -0.187 0.000 2.936 78 N HA -0.265 4.430 4.740 -0.075 0.000 0.236 78 N C 0.530 175.971 175.510 -0.115 0.000 0.930 78 N CA 1.420 54.411 53.050 -0.098 0.000 0.966 78 N CB -0.645 37.801 38.487 -0.067 0.000 1.090 78 N HN 0.481 nan 8.380 nan 0.000 0.592 79 I N 0.624 121.069 120.570 -0.210 0.000 3.366 79 I HA 0.004 4.129 4.170 -0.075 0.000 0.267 79 I C 1.106 177.134 176.117 -0.147 0.000 1.149 79 I CA 0.102 61.255 61.300 -0.245 0.000 1.436 79 I CB 0.160 37.901 38.000 -0.433 0.000 1.379 79 I HN 0.167 nan 8.210 nan 0.000 0.460 80 E N 2.475 122.556 120.200 -0.199 0.000 2.319 80 E HA 0.410 4.715 4.350 -0.075 0.000 0.268 80 E C -0.982 175.587 176.600 -0.052 0.000 1.050 80 E CA -0.650 55.681 56.400 -0.115 0.000 0.878 80 E CB 1.160 30.758 29.700 -0.170 0.000 1.066 80 E HN -0.021 nan 8.360 nan 0.000 0.406 81 K N 2.207 122.617 120.400 0.016 0.000 2.426 81 K HA 0.442 4.717 4.320 -0.075 0.000 0.254 81 K C -0.925 175.707 176.600 0.054 0.000 0.936 81 K CA -0.278 56.039 56.287 0.051 0.000 0.801 81 K CB 1.794 34.337 32.500 0.072 0.000 1.139 81 K HN 0.465 nan 8.250 nan 0.000 0.424 82 I N 1.916 122.524 120.570 0.063 0.000 2.359 82 I HA 0.350 4.475 4.170 -0.075 0.000 0.294 82 I C -0.263 175.880 176.117 0.043 0.000 0.987 82 I CA -0.467 60.861 61.300 0.046 0.000 1.225 82 I CB 1.795 39.821 38.000 0.044 0.000 1.366 82 I HN 0.504 nan 8.210 nan 0.000 0.466 83 S N 6.307 122.033 115.700 0.043 0.000 2.599 83 S HA 0.659 5.084 4.470 -0.075 0.000 0.294 83 S C -0.445 174.172 174.600 0.028 0.000 1.094 83 S CA -0.820 57.400 58.200 0.032 0.000 0.931 83 S CB 2.238 65.458 63.200 0.034 0.000 1.093 83 S HN 0.454 nan 8.310 nan 0.000 0.488 84 M N 2.024 121.630 119.600 0.011 0.000 2.478 84 M HA 0.491 4.926 4.480 -0.075 0.000 0.327 84 M C -1.068 175.222 176.300 -0.016 0.000 1.187 84 M CA -0.570 54.732 55.300 0.002 0.000 1.022 84 M CB 0.957 33.553 32.600 -0.006 0.000 1.629 84 M HN 0.370 nan 8.290 nan 0.000 0.461 85 L N 1.162 122.374 121.223 -0.018 0.000 2.334 85 L HA 0.302 4.597 4.340 -0.075 0.000 0.277 85 L C 0.968 177.803 176.870 -0.059 0.000 1.075 85 L CA -0.123 54.694 54.840 -0.039 0.000 0.804 85 L CB 1.150 43.195 42.059 -0.024 0.000 1.174 85 L HN 0.842 nan 8.230 nan 0.000 0.438 86 E N 1.359 121.507 120.200 -0.087 0.000 2.162 86 E HA 0.078 4.384 4.350 -0.075 0.000 0.193 86 E C 0.001 176.539 176.600 -0.103 0.000 0.953 86 E CA 0.471 56.817 56.400 -0.089 0.000 0.849 86 E CB 0.783 30.418 29.700 -0.109 0.000 0.810 86 E HN 0.300 nan 8.360 nan 0.000 0.470 87 K N 0.585 120.914 120.400 -0.117 0.000 2.557 87 K HA 0.381 4.656 4.320 -0.075 0.000 0.261 87 K C -1.666 174.815 176.600 -0.198 0.000 0.932 87 K CA -0.510 55.650 56.287 -0.213 0.000 0.829 87 K CB 1.562 33.941 32.500 -0.203 0.000 1.358 87 K HN 0.072 nan 8.250 nan 0.000 0.430 88 I N 3.678 124.049 120.570 -0.331 0.000 2.377 88 I HA 0.351 4.476 4.170 -0.075 0.000 0.293 88 I C -0.841 175.041 176.117 -0.391 0.000 0.987 88 I CA -0.945 60.252 61.300 -0.172 0.000 1.185 88 I CB 1.066 39.013 38.000 -0.087 0.000 1.341 88 I HN 0.442 nan 8.210 nan 0.000 0.455 89 Y N 6.332 126.736 120.300 0.173 0.000 2.363 89 Y HA 0.446 4.951 4.550 -0.076 0.000 0.325 89 Y C 0.004 176.151 175.900 0.411 0.000 0.984 89 Y CA -0.770 57.486 58.100 0.260 0.000 1.248 89 Y CB 1.212 39.823 38.460 0.252 0.000 1.116 89 Y HN 0.247 nan 8.280 nan 0.000 0.470 90 I N 2.808 123.620 120.570 0.403 0.000 2.488 90 I HA 0.132 4.257 4.170 -0.075 0.000 0.299 90 I C 0.607 176.854 176.117 0.217 0.000 0.984 90 I CA -0.725 60.736 61.300 0.269 0.000 1.250 90 I CB 0.968 39.070 38.000 0.170 0.000 1.389 90 I HN 0.627 nan 8.210 nan 0.000 0.488 91 H N 7.681 126.590 119.070 -0.268 0.000 3.004 91 H HA 0.050 4.561 4.556 -0.075 0.000 0.316 91 H C -1.670 173.584 175.328 -0.123 0.000 1.014 91 H CA -0.959 54.699 56.048 -0.650 0.000 1.454 91 H CB 1.341 30.628 29.762 -0.792 0.000 1.472 91 H HN 0.269 nan 8.280 nan 0.000 0.571 92 P HA -0.082 nan 4.420 nan 0.000 0.222 92 P C 0.640 178.078 177.300 0.231 0.000 1.147 92 P CA 1.191 64.373 63.100 0.137 0.000 0.790 92 P CB 0.338 32.083 31.700 0.076 0.000 0.780 93 R N -1.495 119.271 120.500 0.443 0.000 2.586 93 R HA 0.140 4.435 4.340 -0.075 0.000 0.336 93 R C 0.035 176.366 176.300 0.052 0.000 1.060 93 R CA -0.705 55.505 56.100 0.184 0.000 1.079 93 R CB -0.418 29.958 30.300 0.127 0.000 1.317 93 R HN 0.198 nan 8.270 nan 0.000 0.568 94 Y N 2.221 122.533 120.300 0.019 0.000 2.650 94 Y HA -0.001 4.505 4.550 -0.074 0.000 0.331 94 Y C 0.060 175.955 175.900 -0.008 0.000 1.165 94 Y CA -0.657 57.435 58.100 -0.014 0.000 1.473 94 Y CB 0.136 38.651 38.460 0.091 0.000 1.224 94 Y HN -0.115 nan 8.280 nan 0.000 0.533 95 N N 8.666 127.185 118.700 -0.302 0.000 2.918 95 N HA 0.027 4.722 4.740 -0.075 0.000 0.247 95 N C -0.411 174.722 175.510 -0.629 0.000 1.117 95 N CA -0.542 52.216 53.050 -0.486 0.000 1.005 95 N CB -0.243 38.068 38.487 -0.294 0.000 1.297 95 N HN 0.801 nan 8.380 nan 0.000 0.513 96 W N 3.429 124.207 121.300 -0.870 0.000 1.830 96 W HA 0.202 4.817 4.660 -0.074 0.000 0.461 96 W C 0.867 177.189 176.519 -0.329 0.000 0.613 96 W CA -0.652 56.302 57.345 -0.651 0.000 2.422 96 W CB -0.807 28.291 29.460 -0.605 0.000 1.059 96 W HN 0.501 nan 8.180 nan 0.000 0.479 97 E N 3.204 123.206 120.200 -0.330 0.000 2.164 97 E HA -0.359 3.946 4.350 -0.075 0.000 0.233 97 E C 1.032 177.451 176.600 -0.300 0.000 1.073 97 E CA 3.048 59.285 56.400 -0.272 0.000 0.941 97 E CB -0.171 29.375 29.700 -0.256 0.000 0.820 97 E HN 0.433 nan 8.360 nan 0.000 0.486 98 N N -0.796 117.719 118.700 -0.308 0.000 2.305 98 N HA 0.081 4.776 4.740 -0.075 0.000 0.248 98 N C 0.090 175.394 175.510 -0.343 0.000 1.290 98 N CA 0.072 52.877 53.050 -0.409 0.000 0.873 98 N CB 0.164 38.454 38.487 -0.329 0.000 1.261 98 N HN 0.361 nan 8.380 nan 0.000 0.504 99 L N -0.331 120.774 121.223 -0.195 0.000 4.001 99 L HA -0.246 4.049 4.340 -0.075 0.000 0.413 99 L C -0.464 176.503 176.870 0.161 0.000 1.185 99 L CA 0.864 55.746 54.840 0.070 0.000 0.963 99 L CB -1.530 40.571 42.059 0.070 0.000 1.976 99 L HN 0.325 nan 8.230 nan 0.000 0.939 100 D N 1.501 121.922 120.400 0.035 0.000 2.425 100 D HA 0.187 4.782 4.640 -0.075 0.000 0.247 100 D C 0.970 177.302 176.300 0.054 0.000 1.147 100 D CA 0.405 54.430 54.000 0.041 0.000 0.879 100 D CB 0.458 41.233 40.800 -0.042 0.000 1.179 100 D HN 0.208 nan 8.370 nan 0.000 0.456 101 R N 1.937 122.444 120.500 0.013 0.000 3.322 101 R HA -0.194 4.101 4.340 -0.075 0.000 0.266 101 R C -0.854 175.462 176.300 0.026 0.000 1.072 101 R CA 0.474 56.500 56.100 -0.123 0.000 0.715 101 R CB -1.768 28.256 30.300 -0.460 0.000 1.199 101 R HN 0.486 nan 8.270 nan 0.000 0.421 102 D N 1.463 121.936 120.400 0.122 0.000 2.508 102 D HA 0.384 4.979 4.640 -0.075 0.000 0.224 102 D C -0.135 176.163 176.300 -0.003 0.000 1.171 102 D CA 0.153 54.197 54.000 0.072 0.000 1.006 102 D CB 0.156 41.107 40.800 0.252 0.000 1.073 102 D HN 0.384 nan 8.370 nan 0.000 0.513 103 I N 1.150 121.664 120.570 -0.093 0.000 2.908 103 I HA 0.681 4.806 4.170 -0.075 0.000 0.300 103 I C -1.953 174.185 176.117 0.036 0.000 1.385 103 I CA -0.581 60.732 61.300 0.022 0.000 1.004 103 I CB 1.767 39.825 38.000 0.098 0.000 1.309 103 I HN 0.308 nan 8.210 nan 0.000 0.449 104 A N 6.616 129.570 122.820 0.223 0.000 2.589 104 A HA 0.782 5.057 4.320 -0.075 0.000 0.296 104 A C -2.190 175.657 177.584 0.438 0.000 1.062 104 A CA -0.502 51.754 52.037 0.365 0.000 0.686 104 A CB 1.602 20.701 19.000 0.166 0.000 1.282 104 A HN 0.608 nan 8.150 nan 0.000 0.404 105 L N 1.369 122.913 121.223 0.536 0.000 2.334 105 L HA 0.748 5.043 4.340 -0.075 0.000 0.273 105 L C -0.417 176.758 176.870 0.508 0.000 1.013 105 L CA -0.410 54.721 54.840 0.486 0.000 0.816 105 L CB 1.949 44.241 42.059 0.388 0.000 1.278 105 L HN 0.771 nan 8.230 nan 0.000 0.431 106 M N 3.305 123.167 119.600 0.437 0.000 2.204 106 M HA 0.401 4.836 4.480 -0.075 0.000 0.293 106 M C -0.941 175.422 176.300 0.106 0.000 0.994 106 M CA -0.685 54.767 55.300 0.253 0.000 0.925 106 M CB 2.100 34.792 32.600 0.153 0.000 1.577 106 M HN 0.390 nan 8.290 nan 0.000 0.439 107 K N 4.095 124.402 120.400 -0.154 0.000 2.213 107 K HA 0.695 4.970 4.320 -0.075 0.000 0.270 107 K C -1.238 175.148 176.600 -0.357 0.000 1.002 107 K CA -0.615 55.248 56.287 -0.706 0.000 0.868 107 K CB 1.318 32.890 32.500 -1.546 0.000 1.093 107 K HN 0.754 nan 8.250 nan 0.000 0.454 108 L N 3.971 124.999 121.223 -0.325 0.000 2.426 108 L HA 0.103 4.398 4.340 -0.075 0.000 0.271 108 L C 1.581 178.357 176.870 -0.156 0.000 1.169 108 L CA -0.304 54.438 54.840 -0.163 0.000 0.836 108 L CB 0.603 42.600 42.059 -0.103 0.000 1.112 108 L HN 0.885 nan 8.230 nan 0.000 0.465 109 K N 1.258 121.603 120.400 -0.092 0.000 2.103 109 K HA -0.110 4.165 4.320 -0.075 0.000 0.207 109 K C -0.040 176.521 176.600 -0.065 0.000 1.048 109 K CA 1.549 57.792 56.287 -0.072 0.000 0.930 109 K CB 0.218 32.691 32.500 -0.044 0.000 0.716 109 K HN 0.392 nan 8.250 nan 0.000 0.444 110 K N -0.435 119.929 120.400 -0.059 0.000 2.527 110 K HA 0.309 4.584 4.320 -0.075 0.000 0.260 110 K C -2.848 173.723 176.600 -0.048 0.000 0.937 110 K CA -2.273 53.985 56.287 -0.049 0.000 0.826 110 K CB 2.025 34.506 32.500 -0.031 0.000 1.359 110 K HN -0.250 nan 8.250 nan 0.000 0.434 111 P HA -0.011 nan 4.420 nan 0.000 0.268 111 P C -0.565 176.707 177.300 -0.047 0.000 1.204 111 P CA -0.413 62.655 63.100 -0.054 0.000 0.768 111 P CB 0.679 32.334 31.700 -0.076 0.000 0.842 112 V N 2.715 122.620 119.914 -0.015 0.000 2.785 112 V HA 0.536 4.611 4.120 -0.075 0.000 0.300 112 V C -0.011 176.032 176.094 -0.085 0.000 1.062 112 V CA -0.571 61.742 62.300 0.022 0.000 1.029 112 V CB 0.972 32.876 31.823 0.136 0.000 1.024 112 V HN 0.720 nan 8.190 nan 0.000 0.477 113 A N 6.009 128.808 122.820 -0.035 0.000 2.301 113 A HA 0.698 4.973 4.320 -0.075 0.000 0.298 113 A C -0.486 177.170 177.584 0.119 0.000 1.185 113 A CA -0.477 51.501 52.037 -0.098 0.000 0.830 113 A CB 0.119 19.101 19.000 -0.030 0.000 1.112 113 A HN 0.659 nan 8.150 nan 0.000 0.508 114 F N 1.623 121.609 119.950 0.061 0.000 2.444 114 F HA 0.493 4.973 4.527 -0.078 0.000 0.331 114 F C 1.368 177.221 175.800 0.088 0.000 1.167 114 F CA 0.084 58.137 58.000 0.088 0.000 1.262 114 F CB 0.774 39.833 39.000 0.099 0.000 1.196 114 F HN 0.792 nan 8.300 nan 0.000 0.583 115 S N -0.478 115.411 115.700 0.316 0.000 2.800 115 S HA 0.319 4.744 4.470 -0.075 0.000 0.293 115 S C 0.076 174.681 174.600 0.009 0.000 1.209 115 S CA -0.674 57.612 58.200 0.144 0.000 0.884 115 S CB 1.107 64.403 63.200 0.159 0.000 1.244 115 S HN 0.302 nan 8.310 nan 0.000 0.540 116 D N -0.084 120.182 120.400 -0.223 0.000 2.219 116 D HA 0.120 4.715 4.640 -0.075 0.000 0.205 116 D C 0.741 176.658 176.300 -0.638 0.000 0.970 116 D CA 1.467 55.139 54.000 -0.547 0.000 0.851 116 D CB -0.233 39.989 40.800 -0.963 0.000 0.943 116 D HN 0.602 nan 8.370 nan 0.000 0.488 117 Y N -0.956 119.344 120.300 -0.000 0.000 2.445 117 Y HA 0.377 4.906 4.550 -0.036 0.000 0.247 117 Y C 0.538 176.436 175.900 -0.004 0.000 1.129 117 Y CA -0.259 57.827 58.100 -0.024 0.000 1.251 117 Y CB 1.057 39.505 38.460 -0.020 0.000 1.176 117 Y HN -0.217 nan 8.280 nan 0.000 0.522 118 I N 0.587 121.247 120.570 0.151 0.000 2.468 118 I HA 0.334 4.459 4.170 -0.075 0.000 0.284 118 I C -1.342 174.836 176.117 0.102 0.000 1.038 118 I CA -0.505 60.886 61.300 0.153 0.000 1.083 118 I CB 1.556 39.699 38.000 0.239 0.000 1.223 118 I HN 0.075 nan 8.210 nan 0.000 0.443 119 H N 7.058 126.040 119.070 -0.147 0.000 3.129 119 H HA 0.380 4.890 4.556 -0.077 0.000 0.342 119 H C -2.904 172.336 175.328 -0.147 0.000 1.092 119 H CA -0.973 54.862 56.048 -0.355 0.000 1.310 119 H CB 2.888 32.564 29.762 -0.144 0.000 1.932 119 H HN 0.202 nan 8.280 nan 0.000 0.507 120 P HA 0.072 nan 4.420 nan 0.000 0.272 120 P C -0.571 176.741 177.300 0.020 0.000 1.223 120 P CA -0.289 62.713 63.100 -0.164 0.000 0.784 120 P CB 1.162 32.707 31.700 -0.259 0.000 0.923 121 V N 2.262 122.120 119.914 -0.093 0.000 2.863 121 V HA 0.273 4.348 4.120 -0.075 0.000 0.307 121 V C -0.259 175.659 176.094 -0.293 0.000 1.061 121 V CA -0.471 61.522 62.300 -0.513 0.000 1.024 121 V CB 1.252 32.483 31.823 -0.987 0.000 1.049 121 V HN 0.654 nan 8.190 nan 0.000 0.471 122 c N 5.057 123.436 118.600 -0.369 0.000 2.405 122 c HA 0.507 5.032 4.570 -0.075 0.000 0.365 122 c C 0.158 174.237 174.090 -0.018 0.000 1.233 122 c CA -0.873 55.308 56.329 -0.246 0.000 2.230 122 c CB 0.173 42.316 42.510 -0.612 0.000 2.443 122 c HN 0.721 nan 8.230 nan 0.000 0.556 123 L N 4.113 125.410 121.223 0.123 0.000 2.307 123 L HA 0.368 4.663 4.340 -0.075 0.000 0.282 123 L C -1.954 175.129 176.870 0.354 0.000 1.051 123 L CA -1.371 53.600 54.840 0.219 0.000 0.804 123 L CB 1.090 43.242 42.059 0.155 0.000 1.197 123 L HN 0.405 nan 8.230 nan 0.000 0.431 124 P HA 0.100 nan 4.420 nan 0.000 0.272 124 P C -1.456 175.941 177.300 0.162 0.000 1.223 124 P CA -0.378 62.805 63.100 0.137 0.000 0.784 124 P CB 0.485 32.237 31.700 0.087 0.000 0.923 125 D N -0.792 119.560 120.400 -0.080 0.000 2.384 125 D HA 0.303 4.898 4.640 -0.075 0.000 0.250 125 D C 1.240 177.207 176.300 -0.555 0.000 1.029 125 D CA -0.933 53.021 54.000 -0.078 0.000 0.990 125 D CB 0.928 41.698 40.800 -0.050 0.000 1.175 125 D HN 0.167 nan 8.370 nan 0.000 0.532 126 R N -0.185 119.961 120.500 -0.591 0.000 2.103 126 R HA -0.185 4.110 4.340 -0.075 0.000 0.242 126 R C 1.428 177.367 176.300 -0.601 0.000 1.142 126 R CA 1.715 57.246 56.100 -0.947 0.000 0.960 126 R CB -0.071 30.082 30.300 -0.246 0.000 0.858 126 R HN 0.639 nan 8.270 nan 0.000 0.439 127 E N -0.520 119.463 120.200 -0.361 0.000 2.299 127 E HA -0.017 4.288 4.350 -0.075 0.000 0.193 127 E C 0.232 176.655 176.600 -0.296 0.000 0.998 127 E CA 0.424 56.666 56.400 -0.264 0.000 0.851 127 E CB -0.285 29.314 29.700 -0.169 0.000 0.795 127 E HN 0.067 nan 8.360 nan 0.000 0.492 128 T N 2.576 116.904 114.554 -0.377 0.000 2.769 128 T HA 0.308 4.614 4.350 -0.075 0.000 0.293 128 T C 1.088 175.560 174.700 -0.381 0.000 0.931 128 T CA 0.179 62.018 62.100 -0.435 0.000 1.139 128 T CB 0.366 68.802 68.868 -0.721 0.000 0.881 128 T HN 0.245 nan 8.240 nan 0.000 0.532 129 L N 1.737 122.910 121.223 -0.084 0.000 2.143 129 L HA -0.142 4.154 4.340 -0.075 0.000 0.481 129 L C 0.709 177.529 176.870 -0.084 0.000 0.721 129 L CA 0.383 55.251 54.840 0.046 0.000 3.051 129 L CB -0.884 41.164 42.059 -0.017 0.000 0.790 129 L HN 0.530 nan 8.230 nan 0.000 0.723 130 L N 2.846 123.934 121.223 -0.226 0.000 2.376 130 L HA 0.138 4.433 4.340 -0.075 0.000 0.250 130 L C 0.159 176.801 176.870 -0.380 0.000 1.335 130 L CA 0.831 55.468 54.840 -0.339 0.000 1.214 130 L CB -0.077 41.779 42.059 -0.338 0.000 1.395 130 L HN 0.266 nan 8.230 nan 0.000 0.424 131 Q N 1.191 120.690 119.800 -0.502 0.000 2.372 131 Q HA 0.514 4.809 4.340 -0.075 0.000 0.273 131 Q C -0.308 175.434 176.000 -0.430 0.000 1.078 131 Q CA -0.812 54.635 55.803 -0.593 0.000 0.806 131 Q CB 2.689 30.783 28.738 -1.074 0.000 1.332 131 Q HN 0.524 nan 8.270 nan 0.000 0.435 132 A N 0.752 123.404 122.820 -0.280 0.000 2.546 132 A HA 0.419 4.694 4.320 -0.075 0.000 0.243 132 A C 1.195 178.736 177.584 -0.072 0.000 1.063 132 A CA 1.303 53.246 52.037 -0.156 0.000 0.757 132 A CB -0.628 18.297 19.000 -0.125 0.000 0.991 132 A HN 1.071 nan 8.150 nan 0.000 0.503 133 G N 0.813 109.619 108.800 0.011 0.000 2.279 133 G HA2 -0.218 3.697 3.960 -0.075 0.000 0.223 133 G HA3 -0.218 3.697 3.960 -0.075 0.000 0.223 133 G C 0.071 175.108 174.900 0.228 0.000 1.015 133 G CA 0.249 45.415 45.100 0.110 0.000 0.621 133 G HN 0.770 nan 8.290 nan 0.000 0.506 134 Y N 2.167 122.435 120.300 -0.053 0.000 2.377 134 Y HA 0.559 5.064 4.550 -0.075 0.000 0.330 134 Y C 1.102 176.986 175.900 -0.026 0.000 1.108 134 Y CA -0.615 57.456 58.100 -0.048 0.000 1.308 134 Y CB 0.677 39.095 38.460 -0.071 0.000 1.216 134 Y HN 0.132 nan 8.280 nan 0.000 0.518 135 K N 1.754 122.204 120.400 0.083 0.000 2.143 135 K HA 0.641 4.916 4.320 -0.075 0.000 0.272 135 K C 0.352 176.942 176.600 -0.015 0.000 1.001 135 K CA -0.475 55.834 56.287 0.036 0.000 0.915 135 K CB 1.258 33.758 32.500 0.000 0.000 1.047 135 K HN 0.862 nan 8.250 nan 0.000 0.458 136 G N 1.077 109.798 108.800 -0.131 0.000 2.685 136 G HA2 0.545 4.460 3.960 -0.075 0.000 0.298 136 G HA3 0.545 4.460 3.960 -0.075 0.000 0.298 136 G C -1.396 173.121 174.900 -0.637 0.000 1.277 136 G CA -0.639 44.056 45.100 -0.675 0.000 0.986 136 G HN 0.512 nan 8.290 nan 0.000 0.487 137 R N -0.380 119.712 120.500 -0.679 0.000 2.561 137 R HA 0.618 4.914 4.340 -0.075 0.000 0.297 137 R C -1.539 174.568 176.300 -0.322 0.000 0.969 137 R CA -0.438 55.461 56.100 -0.335 0.000 0.879 137 R CB 2.108 32.322 30.300 -0.144 0.000 1.178 137 R HN 0.337 nan 8.270 nan 0.000 0.445 138 V N 3.065 122.896 119.914 -0.138 0.000 2.555 138 V HA 0.545 4.621 4.120 -0.075 0.000 0.302 138 V C -0.244 175.838 176.094 -0.019 0.000 1.038 138 V CA -0.658 61.650 62.300 0.014 0.000 0.887 138 V CB 1.931 33.859 31.823 0.175 0.000 0.991 138 V HN 0.992 nan 8.190 nan 0.000 0.434 139 T N 0.416 114.954 114.554 -0.026 0.000 2.906 139 T HA 0.962 5.267 4.350 -0.075 0.000 0.295 139 T C -0.135 174.468 174.700 -0.161 0.000 1.061 139 T CA -0.464 61.554 62.100 -0.137 0.000 1.000 139 T CB 2.145 70.891 68.868 -0.204 0.000 1.103 139 T HN 1.428 nan 8.240 nan 0.000 0.486 140 G N -0.367 108.247 108.800 -0.309 0.000 2.355 140 G HA2 0.387 4.302 3.960 -0.075 0.000 0.296 140 G HA3 0.387 4.302 3.960 -0.075 0.000 0.296 140 G C -1.175 173.530 174.900 -0.324 0.000 1.507 140 G CA -0.866 44.064 45.100 -0.283 0.000 0.823 140 G HN 0.665 nan 8.290 nan 0.000 0.569 141 W N 1.116 122.440 121.300 0.041 0.000 3.239 141 W HA 0.349 4.966 4.660 -0.071 0.000 0.368 141 W C 1.223 177.766 176.519 0.039 0.000 1.154 141 W CA -0.091 57.270 57.345 0.026 0.000 1.860 141 W CB 0.710 30.187 29.460 0.028 0.000 1.094 141 W HN 0.825 nan 8.180 nan 0.000 0.643 142 G N 1.595 110.514 108.800 0.197 0.000 2.699 142 G HA2 -0.056 3.859 3.960 -0.075 0.000 0.246 142 G HA3 -0.056 3.859 3.960 -0.075 0.000 0.246 142 G C 0.298 175.266 174.900 0.113 0.000 1.219 142 G CA -0.369 44.821 45.100 0.149 0.000 0.866 142 G HN -0.066 nan 8.290 nan 0.000 0.572 143 N N -0.994 117.764 118.700 0.096 0.000 2.292 143 N HA -0.039 4.656 4.740 -0.075 0.000 0.242 143 N C 1.327 176.875 175.510 0.064 0.000 1.243 143 N CA -0.013 53.083 53.050 0.075 0.000 0.851 143 N CB 0.728 39.254 38.487 0.066 0.000 1.093 143 N HN 0.352 nan 8.380 nan 0.000 0.450 144 L N 0.164 121.420 121.223 0.054 0.000 2.529 144 L HA 0.116 4.411 4.340 -0.075 0.000 0.223 144 L C 0.480 177.374 176.870 0.040 0.000 1.113 144 L CA 0.489 55.356 54.840 0.045 0.000 0.861 144 L CB -0.159 41.923 42.059 0.039 0.000 1.012 144 L HN 0.586 nan 8.230 nan 0.000 0.461 145 K N -1.516 118.909 120.400 0.041 0.000 2.568 145 K HA 0.167 4.442 4.320 -0.075 0.000 0.273 145 K C -0.041 176.582 176.600 0.038 0.000 0.951 145 K CA -0.643 55.666 56.287 0.037 0.000 0.854 145 K CB 1.758 34.277 32.500 0.030 0.000 1.424 145 K HN -0.241 nan 8.250 nan 0.000 0.427 146 E N 1.029 121.251 120.200 0.036 0.000 2.097 146 E HA -0.101 4.204 4.350 -0.075 0.000 0.196 146 E C -0.086 176.534 176.600 0.033 0.000 1.000 146 E CA 1.756 58.177 56.400 0.036 0.000 0.804 146 E CB 0.210 29.929 29.700 0.032 0.000 0.740 146 E HN 0.625 nan 8.360 nan 0.000 0.454 151 Q N 1.594 121.423 119.800 0.049 0.000 2.285 151 Q HA 0.472 4.767 4.340 -0.075 0.000 0.269 151 Q C -2.459 173.580 176.000 0.066 0.000 1.030 151 Q CA -1.704 54.139 55.803 0.066 0.000 0.788 151 Q CB 3.380 32.158 28.738 0.067 0.000 1.266 151 Q HN 0.454 nan 8.270 nan 0.000 0.438 152 P HA 0.025 nan 4.420 nan 0.000 0.272 152 P C 0.095 177.446 177.300 0.085 0.000 1.240 152 P CA -0.206 62.939 63.100 0.074 0.000 0.791 152 P CB 0.867 32.616 31.700 0.082 0.000 0.978 153 S N -1.216 114.516 115.700 0.053 0.000 2.492 153 S HA 0.193 4.618 4.470 -0.075 0.000 0.218 153 S C 0.665 175.285 174.600 0.033 0.000 1.016 153 S CA 0.042 58.264 58.200 0.037 0.000 0.916 153 S CB 0.000 63.208 63.200 0.013 0.000 0.791 153 S HN 0.255 nan 8.310 nan 0.000 0.513 154 V N 1.679 121.598 119.914 0.009 0.000 2.962 154 V HA 0.487 4.562 4.120 -0.075 0.000 0.313 154 V C -0.712 175.326 176.094 -0.094 0.000 1.099 154 V CA -1.246 60.971 62.300 -0.138 0.000 0.971 154 V CB 2.094 33.729 31.823 -0.314 0.000 1.028 154 V HN 0.480 nan 8.190 nan 0.000 0.430 155 L N 4.748 125.845 121.223 -0.210 0.000 2.601 155 L HA 0.138 4.434 4.340 -0.075 0.000 0.277 155 L C 0.179 176.871 176.870 -0.296 0.000 1.219 155 L CA 0.963 55.491 54.840 -0.520 0.000 0.915 155 L CB 0.257 41.996 42.059 -0.532 0.000 1.160 155 L HN 0.617 nan 8.230 nan 0.000 0.494 156 Q N 4.629 124.258 119.800 -0.284 0.000 2.214 156 Q HA 0.674 4.969 4.340 -0.075 0.000 0.251 156 Q C -0.740 175.166 176.000 -0.157 0.000 0.936 156 Q CA -0.659 55.053 55.803 -0.152 0.000 0.894 156 Q CB 2.092 30.777 28.738 -0.088 0.000 1.252 156 Q HN 0.565 nan 8.270 nan 0.000 0.448 157 V N -1.721 118.133 119.914 -0.100 0.000 3.040 157 V HA 0.874 4.949 4.120 -0.075 0.000 0.312 157 V C -0.544 175.529 176.094 -0.035 0.000 1.115 157 V CA -1.004 61.242 62.300 -0.090 0.000 0.998 157 V CB 2.142 33.902 31.823 -0.105 0.000 1.042 157 V HN 0.490 nan 8.190 nan 0.000 0.433 158 V N 1.399 121.301 119.914 -0.020 0.000 2.852 158 V HA 0.547 4.622 4.120 -0.075 0.000 0.300 158 V C -1.661 174.440 176.094 0.012 0.000 1.205 158 V CA -0.375 61.942 62.300 0.028 0.000 0.940 158 V CB 2.389 34.253 31.823 0.070 0.000 1.047 158 V HN 1.034 nan 8.190 nan 0.000 0.429 159 N N 6.385 125.109 118.700 0.040 0.000 2.422 159 N HA 0.696 5.391 4.740 -0.075 0.000 0.266 159 N C -1.026 174.507 175.510 0.040 0.000 1.007 159 N CA -0.101 52.958 53.050 0.016 0.000 0.941 159 N CB 1.739 40.250 38.487 0.040 0.000 1.115 159 N HN 0.612 nan 8.380 nan 0.000 0.492 160 L N 2.805 124.007 121.223 -0.035 0.000 2.388 160 L HA 0.584 4.879 4.340 -0.075 0.000 0.264 160 L C -2.327 174.476 176.870 -0.110 0.000 0.998 160 L CA -2.024 52.723 54.840 -0.155 0.000 0.817 160 L CB 2.983 45.044 42.059 0.003 0.000 1.338 160 L HN 0.260 nan 8.230 nan 0.000 0.414 161 P HA 0.177 nan 4.420 nan 0.000 0.278 161 P C -0.742 176.531 177.300 -0.046 0.000 1.238 161 P CA -0.401 62.636 63.100 -0.106 0.000 0.794 161 P CB 0.976 32.590 31.700 -0.143 0.000 0.955 162 I N 2.559 123.127 120.570 -0.003 0.000 2.634 162 I HA 0.081 4.206 4.170 -0.075 0.000 0.284 162 I C 0.716 176.760 176.117 -0.122 0.000 1.124 162 I CA -0.305 60.945 61.300 -0.084 0.000 1.417 162 I CB 0.362 38.263 38.000 -0.164 0.000 1.396 162 I HN 0.104 nan 8.210 nan 0.000 0.571 163 V N 5.392 125.198 119.914 -0.179 0.000 2.667 163 V HA 0.240 4.315 4.120 -0.075 0.000 0.308 163 V C -0.065 175.901 176.094 -0.214 0.000 1.048 163 V CA -1.035 61.118 62.300 -0.245 0.000 0.928 163 V CB 1.816 33.342 31.823 -0.495 0.000 1.004 163 V HN 0.672 nan 8.190 nan 0.000 0.444 164 E N 2.256 122.350 120.200 -0.175 0.000 2.502 164 E HA 0.055 4.360 4.350 -0.075 0.000 0.261 164 E C 0.875 177.400 176.600 -0.124 0.000 0.974 164 E CA 0.140 56.465 56.400 -0.126 0.000 0.936 164 E CB 0.334 29.978 29.700 -0.093 0.000 0.926 164 E HN 0.436 nan 8.360 nan 0.000 0.459 165 R N 3.580 124.038 120.500 -0.071 0.000 2.091 165 R HA -0.112 4.183 4.340 -0.075 0.000 0.238 165 R C -0.775 175.519 176.300 -0.010 0.000 1.136 165 R CA 1.404 57.489 56.100 -0.025 0.000 0.959 165 R CB -0.919 29.392 30.300 0.019 0.000 0.856 165 R HN 0.538 nan 8.270 nan 0.000 0.437 166 P HA -0.143 nan 4.420 nan 0.000 0.215 166 P C 1.213 178.512 177.300 -0.001 0.000 1.153 166 P CA 1.176 64.277 63.100 0.003 0.000 0.853 166 P CB -0.013 31.685 31.700 -0.002 0.000 0.788 167 V N -0.376 119.507 119.914 -0.052 0.000 2.407 167 V HA -0.262 3.813 4.120 -0.075 0.000 0.248 167 V C 2.750 178.788 176.094 -0.094 0.000 1.055 167 V CA 1.889 64.140 62.300 -0.081 0.000 1.049 167 V CB -1.575 30.145 31.823 -0.172 0.000 0.662 167 V HN 0.180 nan 8.190 nan 0.000 0.455 168 c N -0.191 118.325 118.600 -0.141 0.000 2.413 168 c HA -0.196 4.329 4.570 -0.075 0.000 0.277 168 c C 2.807 177.054 174.090 0.261 0.000 1.228 168 c CA 1.308 57.622 56.329 -0.025 0.000 1.731 168 c CB -0.908 41.578 42.510 -0.040 0.000 2.042 168 c HN 0.524 nan 8.230 nan 0.000 0.468 169 K N 0.646 121.153 120.400 0.179 0.000 2.032 169 K HA -0.152 4.123 4.320 -0.075 0.000 0.209 169 K C 1.453 178.144 176.600 0.152 0.000 1.048 169 K CA 1.801 58.190 56.287 0.170 0.000 0.927 169 K CB -0.255 32.308 32.500 0.105 0.000 0.712 169 K HN 0.391 nan 8.250 nan 0.000 0.441 170 D N -0.629 119.846 120.400 0.125 0.000 2.348 170 D HA -0.066 4.529 4.640 -0.075 0.000 0.216 170 D C 1.469 177.860 176.300 0.152 0.000 0.970 170 D CA 0.842 54.911 54.000 0.114 0.000 0.889 170 D CB 0.080 40.932 40.800 0.086 0.000 0.912 170 D HN 0.215 nan 8.370 nan 0.000 0.524 171 S N -1.903 113.930 115.700 0.223 0.000 2.548 171 S HA 0.089 4.515 4.470 -0.075 0.000 0.215 171 S C 0.869 175.617 174.600 0.245 0.000 0.976 171 S CA -0.122 58.245 58.200 0.278 0.000 0.908 171 S CB 0.624 64.110 63.200 0.476 0.000 0.781 171 S HN 0.051 nan 8.310 nan 0.000 0.519 172 T N -0.096 114.586 114.554 0.213 0.000 2.843 172 T HA 0.481 4.786 4.350 -0.075 0.000 0.302 172 T C -0.104 174.653 174.700 0.095 0.000 1.232 172 T CA -0.788 61.412 62.100 0.167 0.000 1.009 172 T CB 1.618 70.619 68.868 0.222 0.000 1.254 172 T HN 0.108 nan 8.240 nan 0.000 0.504 173 R N 0.953 121.482 120.500 0.048 0.000 2.254 173 R HA 0.371 4.666 4.340 -0.075 0.000 0.195 173 R C 0.670 176.947 176.300 -0.038 0.000 0.957 173 R CA 0.129 56.232 56.100 0.005 0.000 1.024 173 R CB 0.174 30.464 30.300 -0.017 0.000 0.952 173 R HN 0.515 nan 8.270 nan 0.000 0.484 174 I N 1.373 121.905 120.570 -0.062 0.000 2.662 174 I HA 0.072 4.197 4.170 -0.075 0.000 0.291 174 I C 0.699 176.758 176.117 -0.096 0.000 1.046 174 I CA -0.426 60.772 61.300 -0.170 0.000 1.361 174 I CB 0.822 38.568 38.000 -0.425 0.000 1.429 174 I HN -0.067 nan 8.210 nan 0.000 0.558 175 R N 5.220 125.650 120.500 -0.116 0.000 2.242 175 R HA 0.248 4.544 4.340 -0.075 0.000 0.334 175 R C -0.751 175.538 176.300 -0.019 0.000 1.071 175 R CA -0.719 55.349 56.100 -0.055 0.000 0.922 175 R CB 0.277 30.536 30.300 -0.069 0.000 1.023 175 R HN 0.357 nan 8.270 nan 0.000 0.458 176 I N 4.461 125.063 120.570 0.053 0.000 2.416 176 I HA 0.036 4.161 4.170 -0.075 0.000 0.288 176 I C 1.209 177.389 176.117 0.105 0.000 1.051 176 I CA 0.198 61.577 61.300 0.132 0.000 1.375 176 I CB 0.750 38.877 38.000 0.211 0.000 1.407 176 I HN 0.622 nan 8.210 nan 0.000 0.516 177 T N 1.238 115.860 114.554 0.113 0.000 2.937 177 T HA 0.348 4.654 4.350 -0.075 0.000 0.283 177 T C 0.750 175.513 174.700 0.105 0.000 1.012 177 T CA -0.662 61.483 62.100 0.074 0.000 0.997 177 T CB 1.661 70.551 68.868 0.037 0.000 1.136 177 T HN 0.453 nan 8.240 nan 0.000 0.551 178 D N 0.550 120.989 120.400 0.065 0.000 2.264 178 D HA -0.047 4.548 4.640 -0.075 0.000 0.208 178 D C 1.143 177.485 176.300 0.070 0.000 0.966 178 D CA 0.717 54.754 54.000 0.061 0.000 0.864 178 D CB -0.199 40.602 40.800 0.001 0.000 0.933 178 D HN 0.485 nan 8.370 nan 0.000 0.499 179 N N 0.149 118.892 118.700 0.071 0.000 2.551 179 N HA 0.014 4.709 4.740 -0.075 0.000 0.199 179 N C 0.205 175.853 175.510 0.232 0.000 1.277 179 N CA 0.384 53.498 53.050 0.106 0.000 0.870 179 N CB 0.151 38.659 38.487 0.035 0.000 1.028 179 N HN 0.333 nan 8.380 nan 0.000 0.452 180 M N -0.178 119.588 119.600 0.276 0.000 2.593 180 M HA 0.478 4.914 4.480 -0.075 0.000 0.290 180 M C -1.220 175.275 176.300 0.325 0.000 1.244 180 M CA -1.071 54.390 55.300 0.269 0.000 0.857 180 M CB 2.583 35.366 32.600 0.305 0.000 1.738 180 M HN -0.039 nan 8.290 nan 0.000 0.461 181 F N -0.072 119.944 119.950 0.111 0.000 2.626 181 F HA 0.882 5.364 4.527 -0.075 0.000 0.311 181 F C -1.017 174.641 175.800 -0.236 0.000 1.088 181 F CA -1.475 56.484 58.000 -0.068 0.000 0.949 181 F CB 0.807 39.696 39.000 -0.185 0.000 1.322 181 F HN 0.831 nan 8.300 nan 0.000 0.461 182 c N 1.887 120.296 118.600 -0.318 0.000 2.562 182 c HA 1.031 5.556 4.570 -0.075 0.000 0.332 182 c C -0.454 173.481 174.090 -0.258 0.000 1.201 182 c CA -0.050 55.859 56.329 -0.700 0.000 1.803 182 c CB 0.691 42.337 42.510 -1.440 0.000 2.328 182 c HN 1.560 nan 8.230 nan 0.000 0.500 183 A N 1.541 124.286 122.820 -0.126 0.000 2.520 183 A HA 0.735 5.010 4.320 -0.075 0.000 0.298 183 A C -1.447 176.219 177.584 0.137 0.000 1.051 183 A CA -0.498 51.526 52.037 -0.022 0.000 0.690 183 A CB 0.624 19.559 19.000 -0.108 0.000 1.281 183 A HN 0.903 nan 8.150 nan 0.000 0.402 184 Y N 1.262 121.665 120.300 0.172 0.000 2.336 184 Y HA 0.260 4.765 4.550 -0.076 0.000 0.331 184 Y C 1.513 177.523 175.900 0.184 0.000 1.211 184 Y CA -0.122 58.069 58.100 0.152 0.000 1.346 184 Y CB 0.803 39.313 38.460 0.084 0.000 1.271 184 Y HN 0.760 nan 8.280 nan 0.000 0.538 185 K N 0.982 121.596 120.400 0.357 0.000 2.152 185 K HA -0.131 4.144 4.320 -0.075 0.000 0.206 185 K C 0.024 176.724 176.600 0.168 0.000 1.048 185 K CA 0.866 57.312 56.287 0.266 0.000 0.933 185 K CB -0.242 32.380 32.500 0.203 0.000 0.721 185 K HN 0.490 nan 8.250 nan 0.000 0.447 186 K N 0.645 120.832 120.400 -0.354 0.000 6.698 186 K HA -0.266 4.009 4.320 -0.075 0.000 0.574 186 K C -0.128 176.176 176.600 -0.494 0.000 2.574 186 K CA 1.218 57.101 56.287 -0.674 0.000 2.016 186 K CB -0.092 31.511 32.500 -1.495 0.000 1.967 186 K HN 0.254 nan 8.250 nan 0.000 0.324 187 R N -0.244 120.126 120.500 -0.216 0.000 3.029 187 R HA 0.784 5.079 4.340 -0.075 0.000 0.239 187 R C 0.143 176.581 176.300 0.230 0.000 1.351 187 R CA -0.571 55.578 56.100 0.081 0.000 1.052 187 R CB 1.766 32.086 30.300 0.032 0.000 1.354 187 R HN 0.863 nan 8.270 nan 0.000 0.499 188 G N 0.577 109.498 108.800 0.202 0.000 2.348 188 G HA2 0.251 4.166 3.960 -0.075 0.000 0.606 188 G HA3 0.251 4.166 3.960 -0.075 0.000 0.606 188 G C -2.009 172.985 174.900 0.157 0.000 1.466 188 G CA -0.674 44.534 45.100 0.179 0.000 0.950 188 G HN 0.553 nan 8.290 nan 0.000 0.657 189 D N -0.872 119.603 120.400 0.125 0.000 2.783 189 D HA 0.686 5.281 4.640 -0.075 0.000 0.253 189 D C 0.388 176.758 176.300 0.116 0.000 1.206 189 D CA 0.664 54.737 54.000 0.123 0.000 0.740 189 D CB 1.531 42.381 40.800 0.084 0.000 1.313 189 D HN 1.255 nan 8.370 nan 0.000 0.427 190 A N 0.270 123.170 122.820 0.134 0.000 2.327 190 A HA 0.638 4.913 4.320 -0.075 0.000 0.255 190 A C 0.237 177.869 177.584 0.081 0.000 1.099 190 A CA 0.019 52.125 52.037 0.115 0.000 0.801 190 A CB 0.487 19.561 19.000 0.123 0.000 1.062 190 A HN 0.680 nan 8.150 nan 0.000 0.496 191 c N -1.074 117.576 118.600 0.082 0.000 3.293 191 c HA 0.472 4.998 4.570 -0.075 0.000 0.362 191 c C -0.191 173.953 174.090 0.091 0.000 1.539 191 c CA -0.592 55.783 56.329 0.076 0.000 1.201 191 c CB 0.756 43.307 42.510 0.069 0.000 1.770 191 c HN 0.973 nan 8.230 nan 0.000 0.440 192 E N 0.070 120.322 120.200 0.087 0.000 2.502 192 E HA 0.305 4.610 4.350 -0.075 0.000 0.261 192 E C 1.095 177.762 176.600 0.112 0.000 0.974 192 E CA 1.808 58.266 56.400 0.097 0.000 0.936 192 E CB 0.374 30.121 29.700 0.080 0.000 0.926 192 E HN 1.395 nan 8.360 nan 0.000 0.459 193 G N 4.458 113.335 108.800 0.129 0.000 2.225 193 G HA2 -0.260 3.655 3.960 -0.075 0.000 0.254 193 G HA3 -0.260 3.655 3.960 -0.075 0.000 0.254 193 G C 0.610 175.614 174.900 0.174 0.000 0.988 193 G CA 0.404 45.592 45.100 0.148 0.000 0.625 193 G HN 0.618 nan 8.290 nan 0.000 0.527 194 D N 0.756 121.248 120.400 0.154 0.000 2.346 194 D HA 0.200 4.795 4.640 -0.075 0.000 0.206 194 D C 1.483 177.876 176.300 0.154 0.000 1.001 194 D CA 0.697 54.785 54.000 0.147 0.000 0.871 194 D CB 0.029 40.900 40.800 0.119 0.000 0.943 194 D HN 0.346 nan 8.370 nan 0.000 0.518 195 S N -0.466 115.333 115.700 0.166 0.000 2.593 195 S HA 0.191 4.616 4.470 -0.075 0.000 0.303 195 S C 1.585 176.246 174.600 0.102 0.000 1.267 195 S CA 1.082 59.393 58.200 0.184 0.000 1.047 195 S CB 0.486 63.841 63.200 0.257 0.000 0.777 195 S HN 0.510 nan 8.310 nan 0.000 0.498 196 G N 2.238 111.083 108.800 0.075 0.000 2.212 196 G HA2 -0.227 3.688 3.960 -0.075 0.000 0.266 196 G HA3 -0.227 3.688 3.960 -0.075 0.000 0.266 196 G C 0.464 175.450 174.900 0.142 0.000 0.978 196 G CA 0.267 45.406 45.100 0.064 0.000 0.632 196 G HN 1.155 nan 8.290 nan 0.000 0.537 197 G N 0.400 109.300 108.800 0.168 0.000 2.599 197 G HA2 0.592 4.507 3.960 -0.075 0.000 0.264 197 G HA3 0.592 4.507 3.960 -0.075 0.000 0.264 197 G C -2.138 172.903 174.900 0.236 0.000 1.200 197 G CA -0.343 44.871 45.100 0.190 0.000 0.896 197 G HN 0.322 nan 8.290 nan 0.000 0.536 198 P HA 0.289 nan 4.420 nan 0.000 0.292 198 P C -1.385 176.088 177.300 0.288 0.000 1.283 198 P CA -0.493 62.762 63.100 0.259 0.000 0.835 198 P CB 1.466 33.303 31.700 0.228 0.000 1.017 199 F N 5.077 125.131 119.950 0.174 0.000 2.388 199 F HA 0.436 4.918 4.527 -0.074 0.000 0.358 199 F C -0.460 175.404 175.800 0.107 0.000 1.122 199 F CA -0.546 57.510 58.000 0.094 0.000 1.056 199 F CB 0.862 39.838 39.000 -0.040 0.000 1.155 199 F HN 0.193 nan 8.300 nan 0.000 0.461 200 V N 4.082 123.854 119.914 -0.236 0.000 3.113 200 V HA 0.712 4.787 4.120 -0.075 0.000 0.316 200 V C -0.785 175.310 176.094 0.002 0.000 1.125 200 V CA -1.048 61.261 62.300 0.015 0.000 1.026 200 V CB 2.152 34.025 31.823 0.083 0.000 1.080 200 V HN 0.884 nan 8.190 nan 0.000 0.444 201 M N 1.771 121.483 119.600 0.187 0.000 2.550 201 M HA 0.523 4.958 4.480 -0.075 0.000 0.292 201 M C -0.952 175.339 176.300 -0.015 0.000 1.221 201 M CA -0.543 54.815 55.300 0.095 0.000 0.873 201 M CB 2.782 35.410 32.600 0.048 0.000 1.727 201 M HN 0.803 nan 8.290 nan 0.000 0.459 202 K N 1.298 121.426 120.400 -0.453 0.000 2.234 202 K HA 0.366 4.641 4.320 -0.075 0.000 0.277 202 K C 0.233 176.612 176.600 -0.368 0.000 1.038 202 K CA -0.100 55.675 56.287 -0.853 0.000 0.888 202 K CB 1.552 33.147 32.500 -1.509 0.000 1.091 202 K HN 0.786 nan 8.250 nan 0.000 0.467 203 S N 3.835 119.447 115.700 -0.147 0.000 2.154 203 S HA -0.171 4.254 4.470 -0.075 0.000 0.154 203 S C 0.956 175.476 174.600 -0.134 0.000 1.392 203 S CA 1.356 59.514 58.200 -0.069 0.000 2.418 203 S CB -0.516 62.746 63.200 0.103 0.000 0.325 203 S HN 1.024 nan 8.310 nan 0.000 0.348 204 N N 0.504 119.198 118.700 -0.011 0.000 2.339 204 N HA -0.394 4.301 4.740 -0.075 0.000 0.233 204 N C 0.078 175.577 175.510 -0.020 0.000 1.347 204 N CA 1.316 54.368 53.050 0.004 0.000 0.817 204 N CB -1.574 36.940 38.487 0.046 0.000 1.269 204 N HN 0.690 nan 8.380 nan 0.000 0.608 205 N N -1.406 117.256 118.700 -0.063 0.000 2.800 205 N HA -0.161 4.534 4.740 -0.075 0.000 0.250 205 N C -0.904 174.502 175.510 -0.175 0.000 1.078 205 N CA 1.445 54.419 53.050 -0.126 0.000 0.804 205 N CB -0.664 37.781 38.487 -0.069 0.000 1.135 205 N HN 0.588 nan 8.380 nan 0.000 0.565 206 R N -0.989 119.421 120.500 -0.150 0.000 2.573 206 R HA 0.457 4.752 4.340 -0.075 0.000 0.272 206 R C -0.450 175.630 176.300 -0.367 0.000 1.009 206 R CA -0.507 55.456 56.100 -0.227 0.000 1.059 206 R CB 0.706 30.828 30.300 -0.297 0.000 1.112 206 R HN 0.100 nan 8.270 nan 0.000 0.517 207 W N 1.223 122.335 121.300 -0.313 0.000 2.351 207 W HA 0.296 4.915 4.660 -0.069 0.000 0.311 207 W C -0.558 175.593 176.519 -0.613 0.000 1.168 207 W CA -0.049 57.092 57.345 -0.340 0.000 1.200 207 W CB 0.646 29.895 29.460 -0.351 0.000 1.221 207 W HN 0.381 nan 8.180 nan 0.000 0.519 208 Y N 1.283 121.571 120.300 -0.021 0.000 2.446 208 Y HA 0.227 4.733 4.550 -0.074 0.000 0.345 208 Y C 0.102 175.979 175.900 -0.039 0.000 0.984 208 Y CA -1.340 56.724 58.100 -0.059 0.000 1.058 208 Y CB 1.897 40.336 38.460 -0.035 0.000 1.220 208 Y HN 0.303 nan 8.280 nan 0.000 0.455 209 Q N 3.521 123.385 119.800 0.106 0.000 2.349 209 Q HA 0.219 4.514 4.340 -0.075 0.000 0.254 209 Q C 0.042 176.185 176.000 0.238 0.000 0.980 209 Q CA -0.356 55.523 55.803 0.127 0.000 0.924 209 Q CB 0.630 29.410 28.738 0.069 0.000 1.209 209 Q HN 0.767 nan 8.270 nan 0.000 0.445 210 M N 1.932 121.713 119.600 0.302 0.000 2.466 210 M HA 0.260 4.695 4.480 -0.075 0.000 0.265 210 M C 0.777 177.305 176.300 0.381 0.000 1.122 210 M CA 0.571 56.029 55.300 0.262 0.000 1.157 210 M CB 0.034 32.736 32.600 0.170 0.000 1.352 210 M HN 0.574 nan 8.290 nan 0.000 0.464 211 G N 0.573 109.689 108.800 0.527 0.000 2.642 211 G HA2 0.727 4.642 3.960 -0.075 0.000 0.293 211 G HA3 0.727 4.642 3.960 -0.075 0.000 0.293 211 G C -1.303 173.840 174.900 0.405 0.000 1.341 211 G CA -0.606 44.779 45.100 0.475 0.000 0.916 211 G HN 0.142 nan 8.290 nan 0.000 0.474 212 I N 0.862 121.620 120.570 0.314 0.000 2.406 212 I HA 0.244 4.369 4.170 -0.075 0.000 0.290 212 I C 0.068 176.318 176.117 0.222 0.000 0.999 212 I CA -1.089 60.376 61.300 0.274 0.000 1.124 212 I CB 2.200 40.319 38.000 0.198 0.000 1.289 212 I HN 0.087 nan 8.210 nan 0.000 0.441 213 V N 5.234 125.281 119.914 0.221 0.000 2.475 213 V HA -0.065 4.011 4.120 -0.075 0.000 0.292 213 V C 0.902 177.010 176.094 0.025 0.000 1.003 213 V CA 0.735 63.023 62.300 -0.019 0.000 1.120 213 V CB 0.574 32.460 31.823 0.105 0.000 0.937 213 V HN 0.985 nan 8.190 nan 0.000 0.476 214 S N 5.298 120.905 115.700 -0.156 0.000 2.826 214 S HA 0.373 4.798 4.470 -0.075 0.000 0.193 214 S C 0.009 174.694 174.600 0.142 0.000 0.838 214 S CA -0.004 58.264 58.200 0.114 0.000 0.844 214 S CB 0.506 63.761 63.200 0.090 0.000 0.816 214 S HN 0.881 nan 8.310 nan 0.000 0.626 215 W N -0.098 121.128 121.300 -0.123 0.000 3.074 215 W HA 0.647 5.262 4.660 -0.075 0.000 0.332 215 W C -0.669 175.840 176.519 -0.016 0.000 1.253 215 W CA -0.712 56.562 57.345 -0.118 0.000 1.180 215 W CB 0.498 29.859 29.460 -0.164 0.000 1.445 215 W HN 0.602 nan 8.180 nan 0.000 0.573 216 G N 0.681 109.652 108.800 0.285 0.000 2.579 216 G HA2 0.440 4.355 3.960 -0.075 0.000 0.292 216 G HA3 0.440 4.355 3.960 -0.075 0.000 0.292 216 G C -2.019 173.031 174.900 0.250 0.000 1.484 216 G CA -0.869 44.320 45.100 0.148 0.000 0.813 216 G HN 0.511 nan 8.290 nan 0.000 0.515 220 c N 1.211 119.834 118.600 0.038 0.000 2.751 220 c HA 0.730 5.255 4.570 -0.075 0.000 0.248 220 c C 0.171 174.278 174.090 0.028 0.000 1.710 220 c CA -0.623 55.729 56.329 0.038 0.000 1.676 220 c CB -1.773 40.765 42.510 0.046 0.000 3.106 220 c HN 0.552 nan 8.230 nan 0.000 0.502 221 R N 0.008 120.492 120.500 -0.027 0.000 2.858 221 R HA 0.149 4.444 4.340 -0.075 0.000 0.252 221 R C -2.202 174.053 176.300 -0.075 0.000 1.063 221 R CA -0.613 55.468 56.100 -0.033 0.000 0.955 221 R CB 0.539 30.828 30.300 -0.018 0.000 1.259 221 R HN 0.097 nan 8.270 nan 0.000 0.477 222 D N 0.646 121.017 120.400 -0.047 0.000 2.455 222 D HA 0.219 4.814 4.640 -0.075 0.000 0.241 222 D C 1.414 177.669 176.300 -0.075 0.000 1.138 222 D CA 2.049 56.018 54.000 -0.052 0.000 0.877 222 D CB 0.679 41.471 40.800 -0.014 0.000 1.187 222 D HN 0.755 nan 8.370 nan 0.000 0.451 223 G N 1.731 110.464 108.800 -0.111 0.000 2.175 223 G HA2 -0.274 3.641 3.960 -0.075 0.000 0.265 223 G HA3 -0.274 3.641 3.960 -0.075 0.000 0.265 223 G C 0.286 175.060 174.900 -0.210 0.000 0.979 223 G CA 0.404 45.451 45.100 -0.088 0.000 0.663 223 G HN 0.426 nan 8.290 nan 0.000 0.533 224 K N -0.756 119.408 120.400 -0.395 0.000 2.267 224 K HA 0.723 4.999 4.320 -0.075 0.000 0.246 224 K C -0.829 175.299 176.600 -0.788 0.000 0.954 224 K CA -0.675 55.404 56.287 -0.347 0.000 0.824 224 K CB 1.812 34.266 32.500 -0.077 0.000 1.167 224 K HN 0.185 nan 8.250 nan 0.000 0.431 225 Y N -1.282 119.037 120.300 0.032 0.000 2.602 225 Y HA 0.469 4.974 4.550 -0.075 0.000 0.342 225 Y C 0.837 176.642 175.900 -0.159 0.000 1.029 225 Y CA -1.042 56.996 58.100 -0.105 0.000 1.080 225 Y CB 1.881 40.155 38.460 -0.309 0.000 1.284 225 Y HN 0.704 nan 8.280 nan 0.000 0.485 226 G N 0.536 109.310 108.800 -0.044 0.000 2.448 226 G HA2 0.528 4.443 3.960 -0.075 0.000 0.285 226 G HA3 0.528 4.443 3.960 -0.075 0.000 0.285 226 G C -1.684 172.878 174.900 -0.564 0.000 1.176 226 G CA -0.245 44.730 45.100 -0.208 0.000 0.852 226 G HN 0.329 nan 8.290 nan 0.000 0.530 227 F N -0.165 119.252 119.950 -0.889 0.000 2.495 227 F HA 0.550 5.031 4.527 -0.075 0.000 0.327 227 F C -0.618 174.490 175.800 -1.154 0.000 1.103 227 F CA -0.464 56.935 58.000 -1.002 0.000 0.949 227 F CB 2.326 40.372 39.000 -1.589 0.000 1.142 227 F HN 0.318 nan 8.300 nan 0.000 0.457 228 Y N 0.189 120.101 120.300 -0.647 0.000 2.462 228 Y HA 0.417 4.921 4.550 -0.076 0.000 0.346 228 Y C 0.122 175.748 175.900 -0.457 0.000 0.976 228 Y CA -1.239 56.464 58.100 -0.662 0.000 1.044 228 Y CB 2.006 39.585 38.460 -1.468 0.000 1.230 228 Y HN 0.422 nan 8.280 nan 0.000 0.455 229 T N 2.602 117.135 114.554 -0.035 0.000 2.834 229 T HA -0.025 4.280 4.350 -0.075 0.000 0.298 229 T C -0.234 174.593 174.700 0.211 0.000 0.966 229 T CA -0.167 62.001 62.100 0.113 0.000 1.141 229 T CB -0.105 68.853 68.868 0.150 0.000 0.905 229 T HN 0.454 nan 8.240 nan 0.000 0.535 230 H N 4.326 123.517 119.070 0.202 0.000 3.157 230 H HA 0.174 4.685 4.556 -0.074 0.000 0.260 230 H C 0.970 176.451 175.328 0.255 0.000 1.232 230 H CA -0.553 55.700 56.048 0.342 0.000 1.488 230 H CB -0.054 29.886 29.762 0.296 0.000 1.548 230 H HN 0.399 nan 8.280 nan 0.000 0.487 231 V N 5.982 126.166 119.914 0.450 0.000 2.255 231 V HA -0.291 3.784 4.120 -0.075 0.000 0.247 231 V C 2.221 178.526 176.094 0.351 0.000 1.051 231 V CA 1.922 64.434 62.300 0.353 0.000 1.018 231 V CB -0.908 31.097 31.823 0.303 0.000 0.641 231 V HN 0.607 nan 8.190 nan 0.000 0.445 232 F N 1.362 121.528 119.950 0.360 0.000 2.120 232 F HA -0.219 4.263 4.527 -0.075 0.000 0.300 232 F C 2.616 178.526 175.800 0.183 0.000 1.095 232 F CA 1.785 59.937 58.000 0.253 0.000 1.249 232 F CB -0.386 38.746 39.000 0.220 0.000 0.995 232 F HN -0.007 nan 8.300 nan 0.000 0.480 233 R N 0.063 120.507 120.500 -0.092 0.000 2.127 233 R HA -0.132 4.163 4.340 -0.075 0.000 0.238 233 R C 1.717 177.911 176.300 -0.177 0.000 1.134 233 R CA 1.571 57.503 56.100 -0.280 0.000 0.975 233 R CB -0.624 29.509 30.300 -0.278 0.000 0.865 233 R HN 0.370 nan 8.270 nan 0.000 0.447 234 L N 0.197 121.406 121.223 -0.023 0.000 2.700 234 L HA 0.147 4.442 4.340 -0.075 0.000 0.234 234 L C 1.959 178.916 176.870 0.144 0.000 1.156 234 L CA -0.037 54.869 54.840 0.110 0.000 0.946 234 L CB 0.099 42.269 42.059 0.185 0.000 1.216 234 L HN -0.004 nan 8.230 nan 0.000 0.493 235 K N 0.490 120.862 120.400 -0.046 0.000 2.148 235 K HA -0.145 4.131 4.320 -0.075 0.000 0.204 235 K C 1.824 178.407 176.600 -0.028 0.000 1.050 235 K CA 0.944 57.211 56.287 -0.034 0.000 0.942 235 K CB 0.326 32.763 32.500 -0.106 0.000 0.724 235 K HN 0.016 nan 8.250 nan 0.000 0.446 236 K N 0.027 120.397 120.400 -0.049 0.000 2.057 236 K HA -0.176 4.100 4.320 -0.075 0.000 0.207 236 K C 1.456 178.084 176.600 0.045 0.000 1.049 236 K CA 1.329 57.608 56.287 -0.013 0.000 0.931 236 K CB -0.767 31.724 32.500 -0.015 0.000 0.714 236 K HN 0.376 nan 8.250 nan 0.000 0.440 237 W N 1.287 122.563 121.300 -0.040 0.000 2.388 237 W HA -0.046 4.569 4.660 -0.076 0.000 0.294 237 W C 1.582 178.059 176.519 -0.069 0.000 1.212 237 W CA 1.085 58.404 57.345 -0.044 0.000 1.271 237 W CB -0.209 29.251 29.460 0.001 0.000 1.126 237 W HN -0.035 nan 8.180 nan 0.000 0.535 238 I N 0.593 121.103 120.570 -0.099 0.000 2.127 238 I HA -0.389 3.736 4.170 -0.075 0.000 0.241 238 I C 2.601 178.451 176.117 -0.445 0.000 1.075 238 I CA 1.975 63.061 61.300 -0.357 0.000 1.334 238 I CB -0.756 37.205 38.000 -0.064 0.000 1.040 238 I HN 0.038 nan 8.210 nan 0.000 0.405 239 Q N 0.588 120.227 119.800 -0.270 0.000 2.061 239 Q HA -0.270 4.025 4.340 -0.075 0.000 0.204 239 Q C 2.301 178.110 176.000 -0.319 0.000 0.984 239 Q CA 1.837 57.486 55.803 -0.258 0.000 0.846 239 Q CB -0.169 28.480 28.738 -0.147 0.000 0.902 239 Q HN 0.249 nan 8.270 nan 0.000 0.421 240 K N 0.387 120.608 120.400 -0.299 0.000 2.020 240 K HA -0.180 4.095 4.320 -0.075 0.000 0.212 240 K C 1.968 178.319 176.600 -0.415 0.000 1.050 240 K CA 1.898 58.006 56.287 -0.297 0.000 0.929 240 K CB -0.476 31.892 32.500 -0.219 0.000 0.714 240 K HN 0.309 nan 8.250 nan 0.000 0.443 241 V N -0.347 119.214 119.914 -0.589 0.000 2.871 241 V HA -0.064 4.011 4.120 -0.075 0.000 0.256 241 V C 2.109 177.871 176.094 -0.553 0.000 1.082 241 V CA 1.006 62.986 62.300 -0.532 0.000 1.105 241 V CB -0.225 31.164 31.823 -0.724 0.000 0.713 241 V HN 0.279 nan 8.190 nan 0.000 0.473 242 I N 1.759 121.922 120.570 -0.677 0.000 2.406 242 I HA -0.070 4.055 4.170 -0.075 0.000 0.249 242 I C 1.046 176.934 176.117 -0.381 0.000 1.122 242 I CA 1.761 62.587 61.300 -0.789 0.000 1.431 242 I CB -0.050 37.452 38.000 -0.830 0.000 1.087 242 I HN 0.548 nan 8.210 nan 0.000 0.424 243 D N -0.753 119.460 120.400 -0.311 0.000 2.895 243 D HA 0.035 4.630 4.640 -0.075 0.000 0.258 243 D C 0.900 177.044 176.300 -0.259 0.000 1.311 243 D CA -0.094 53.784 54.000 -0.203 0.000 0.843 243 D CB 0.232 40.940 40.800 -0.154 0.000 1.055 243 D HN 0.209 nan 8.370 nan 0.000 0.486 244 Q N -0.465 119.097 119.800 -0.396 0.000 2.179 244 Q HA 0.251 4.546 4.340 -0.075 0.000 0.244 244 Q C -0.762 174.660 176.000 -0.963 0.000 0.808 244 Q CA 0.106 55.485 55.803 -0.706 0.000 0.955 244 Q CB 0.909 29.084 28.738 -0.939 0.000 1.141 244 Q HN 0.255 nan 8.270 nan 0.000 0.485 245 F N 0.000 119.922 119.950 -0.047 0.000 2.286 245 F HA 0.000 4.482 4.527 -0.075 0.000 0.279 245 F CA 0.000 58.039 58.000 0.065 0.000 1.383 245 F CB 0.000 39.037 39.000 0.062 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574