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 2r0k_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGSSSLPG SHPWLAAIYI GXXDSFcAGS LVHTcWVVSA AHcFPRDSVS DATA SEQUENCE VVLGQHFFNR TTDVTQTFGI EKYIPYTLYS VFNSDHDLVL IRLKKcATRS DATA SEQUENCE QFVQPICLPE PGSTFPAGHK cQIAGWGHLD ENVSGYSSSL REALVPLVAD DATA SEQUENCE HKcSEVYGAD ISPNMLcAYF DCSDAcQGDS GGPLAcEKNG VAYLYGIISW DATA SEQUENCE GDXGcRLHKP GVYTRVANYV DWINDRIR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.145 176.117 0.046 0.000 1.063 16 I CA 0.000 61.330 61.300 0.049 0.000 1.566 16 I CB 0.000 38.005 38.000 0.008 0.000 1.214 17 I N 1.852 122.452 120.570 0.049 0.000 2.566 17 I HA 0.870 5.039 4.170 -0.001 0.000 0.303 17 I C 1.223 177.360 176.117 0.034 0.000 0.983 17 I CA 0.218 61.542 61.300 0.040 0.000 1.235 17 I CB 1.954 39.979 38.000 0.042 0.000 1.386 17 I HN 0.820 nan 8.210 nan 0.000 0.494 18 G N 3.196 112.008 108.800 0.020 0.000 2.225 18 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.267 18 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.267 18 G C 0.244 175.153 174.900 0.014 0.000 1.024 18 G CA 0.236 45.342 45.100 0.009 0.000 0.784 18 G HN 1.365 nan 8.290 nan 0.000 0.507 19 G N -0.970 107.839 108.800 0.017 0.000 2.489 19 G HA2 0.865 4.824 3.960 -0.001 0.000 0.327 19 G HA3 0.865 4.824 3.960 -0.001 0.000 0.327 19 G C 0.059 174.966 174.900 0.011 0.000 1.189 19 G CA 0.479 45.589 45.100 0.016 0.000 0.962 19 G HN 1.359 nan 8.290 nan 0.000 0.486 20 S N -0.944 114.765 115.700 0.014 0.000 2.681 20 S HA 0.725 5.194 4.470 -0.001 0.000 0.299 20 S C 0.485 175.095 174.600 0.018 0.000 1.113 20 S CA -0.128 58.083 58.200 0.018 0.000 1.013 20 S CB 1.444 64.657 63.200 0.023 0.000 1.076 20 S HN 1.383 nan 8.310 nan 0.000 0.534 21 S N 1.000 116.717 115.700 0.028 0.000 2.593 21 S HA 0.509 4.978 4.470 -0.001 0.000 0.269 21 S C 0.214 174.846 174.600 0.055 0.000 1.334 21 S CA -0.340 57.879 58.200 0.032 0.000 1.015 21 S CB 0.109 63.346 63.200 0.062 0.000 0.912 21 S HN 1.327 nan 8.310 nan 0.000 0.541 22 S N 1.617 117.361 115.700 0.074 0.000 2.578 22 S HA 0.646 5.115 4.470 -0.001 0.000 0.301 22 S C -0.486 174.226 174.600 0.187 0.000 1.091 22 S CA -1.060 57.213 58.200 0.121 0.000 1.032 22 S CB 0.437 63.733 63.200 0.159 0.000 1.064 22 S HN 0.667 nan 8.310 nan 0.000 0.508 23 L N 1.950 123.216 121.223 0.071 0.000 2.331 23 L HA 0.396 4.735 4.340 -0.001 0.000 0.278 23 L C -2.327 174.515 176.870 -0.046 0.000 1.106 23 L CA -2.039 52.802 54.840 0.003 0.000 0.824 23 L CB 0.130 42.167 42.059 -0.036 0.000 1.142 23 L HN 0.464 nan 8.230 nan 0.000 0.443 24 P HA -0.004 nan 4.420 nan 0.000 0.256 24 P C 0.651 178.003 177.300 0.086 0.000 1.173 24 P CA 0.800 63.803 63.100 -0.161 0.000 0.768 24 P CB 0.347 32.011 31.700 -0.061 0.000 0.758 25 G N 2.668 111.551 108.800 0.139 0.000 2.171 25 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.238 25 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.238 25 G C 1.116 175.841 174.900 -0.292 0.000 1.039 25 G CA 0.215 45.266 45.100 -0.082 0.000 0.759 25 G HN 0.424 nan 8.290 nan 0.000 0.501 26 S N -0.261 115.262 115.700 -0.294 0.000 2.414 26 S HA 0.083 4.552 4.470 -0.001 0.000 0.227 26 S C 0.904 174.920 174.600 -0.973 0.000 1.022 26 S CA 0.828 58.684 58.200 -0.573 0.000 0.958 26 S CB -0.022 62.831 63.200 -0.579 0.000 0.797 26 S HN 0.703 nan 8.310 nan 0.000 0.493 27 H N 0.501 119.326 119.070 -0.408 0.000 2.380 27 H HA 0.238 4.794 4.556 -0.001 0.000 0.231 27 H C -2.270 172.568 175.328 -0.817 0.000 1.415 27 H CA -1.639 53.958 56.048 -0.752 0.000 1.433 27 H CB 0.595 30.162 29.762 -0.325 0.000 1.544 27 H HN 0.245 nan 8.280 nan 0.000 0.503 28 P HA -0.123 nan 4.420 nan 0.000 0.226 28 P C 0.966 178.148 177.300 -0.197 0.000 1.153 28 P CA 0.860 63.706 63.100 -0.423 0.000 0.777 28 P CB -0.059 31.408 31.700 -0.389 0.000 0.794 29 W N -1.343 120.026 121.300 0.114 0.000 3.003 29 W HA 0.304 4.963 4.660 -0.001 0.000 0.257 29 W C 0.499 177.092 176.519 0.123 0.000 1.308 29 W CA -0.579 56.827 57.345 0.101 0.000 1.529 29 W CB -1.399 28.104 29.460 0.071 0.000 1.115 29 W HN -0.254 nan 8.180 nan 0.000 0.659 30 L N 2.687 124.053 121.223 0.240 0.000 2.477 30 L HA 0.476 4.815 4.340 -0.001 0.000 0.272 30 L C 0.016 177.060 176.870 0.290 0.000 1.157 30 L CA -1.020 53.984 54.840 0.272 0.000 0.889 30 L CB -0.286 41.855 42.059 0.136 0.000 1.158 30 L HN 0.138 nan 8.230 nan 0.000 0.473 31 A N 5.085 128.067 122.820 0.271 0.000 2.330 31 A HA 0.849 5.168 4.320 -0.001 0.000 0.327 31 A C -0.387 177.299 177.584 0.171 0.000 1.155 31 A CA -0.232 51.934 52.037 0.214 0.000 0.803 31 A CB 1.034 20.119 19.000 0.142 0.000 1.208 31 A HN 1.040 nan 8.150 nan 0.000 0.477 32 A N 2.809 125.670 122.820 0.068 0.000 2.252 32 A HA 0.648 4.967 4.320 -0.001 0.000 0.309 32 A C -0.406 176.907 177.584 -0.452 0.000 1.285 32 A CA -0.277 51.620 52.037 -0.234 0.000 0.900 32 A CB -0.272 18.517 19.000 -0.352 0.000 1.157 32 A HN 0.714 nan 8.150 nan 0.000 0.536 33 I N 2.745 122.876 120.570 -0.733 0.000 2.330 33 I HA 0.259 4.428 4.170 -0.001 0.000 0.289 33 I C -1.225 174.461 176.117 -0.718 0.000 1.001 33 I CA -0.433 60.556 61.300 -0.519 0.000 1.193 33 I CB 1.055 38.870 38.000 -0.308 0.000 1.345 33 I HN 0.598 nan 8.210 nan 0.000 0.461 34 Y N 6.744 126.953 120.300 -0.151 0.000 2.434 34 Y HA 0.502 5.051 4.550 -0.001 0.000 0.341 34 Y C 0.030 175.867 175.900 -0.105 0.000 0.965 34 Y CA -0.670 57.379 58.100 -0.085 0.000 1.205 34 Y CB 0.664 39.092 38.460 -0.055 0.000 1.121 34 Y HN 0.394 nan 8.280 nan 0.000 0.507 35 I N 3.734 124.268 120.570 -0.060 0.000 2.306 35 I HA 0.515 4.685 4.170 -0.001 0.000 0.288 35 I C 0.927 177.023 176.117 -0.036 0.000 1.036 35 I CA -0.434 60.789 61.300 -0.129 0.000 1.221 35 I CB 0.461 38.224 38.000 -0.394 0.000 1.385 35 I HN 0.836 nan 8.210 nan 0.000 0.472 40 S N -0.164 115.607 115.700 0.119 0.000 2.713 40 S HA 0.709 5.178 4.470 -0.001 0.000 0.277 40 S C -0.799 173.930 174.600 0.214 0.000 1.168 40 S CA -0.415 57.884 58.200 0.166 0.000 0.994 40 S CB 1.373 64.611 63.200 0.064 0.000 1.054 40 S HN 0.174 nan 8.310 nan 0.000 0.555 41 F N 0.417 120.395 119.950 0.046 0.000 2.581 41 F HA 0.612 5.138 4.527 -0.002 0.000 0.311 41 F C -1.142 174.624 175.800 -0.057 0.000 1.113 41 F CA -0.619 57.347 58.000 -0.057 0.000 0.935 41 F CB 0.920 39.892 39.000 -0.047 0.000 1.232 41 F HN 0.524 nan 8.300 nan 0.000 0.445 42 c N 3.853 121.902 118.600 -0.917 0.000 2.802 42 c HA 0.912 5.481 4.570 -0.001 0.000 0.307 42 c C 0.199 173.797 174.090 -0.820 0.000 1.222 42 c CA -0.503 55.422 56.329 -0.673 0.000 1.580 42 c CB 1.239 43.506 42.510 -0.405 0.000 2.119 42 c HN 1.081 nan 8.230 nan 0.000 0.479 43 A N 1.385 124.010 122.820 -0.326 0.000 2.287 43 A HA 0.885 5.204 4.320 -0.001 0.000 0.273 43 A C 0.343 177.901 177.584 -0.043 0.000 1.091 43 A CA 0.358 52.344 52.037 -0.085 0.000 0.817 43 A CB 0.238 19.311 19.000 0.122 0.000 1.069 43 A HN 1.378 nan 8.150 nan 0.000 0.492 44 G N -1.235 107.595 108.800 0.050 0.000 2.827 44 G HA2 0.602 4.561 3.960 -0.001 0.000 0.296 44 G HA3 0.602 4.561 3.960 -0.001 0.000 0.296 44 G C -1.145 173.838 174.900 0.140 0.000 1.362 44 G CA -0.232 44.914 45.100 0.077 0.000 0.809 44 G HN 1.089 nan 8.290 nan 0.000 0.522 45 S N -0.813 114.972 115.700 0.142 0.000 2.548 45 S HA 0.479 4.948 4.470 -0.001 0.000 0.276 45 S C -1.223 173.484 174.600 0.178 0.000 1.129 45 S CA -0.481 57.832 58.200 0.188 0.000 0.931 45 S CB 1.856 65.134 63.200 0.129 0.000 1.068 45 S HN 0.716 nan 8.310 nan 0.000 0.480 46 L N 4.327 125.685 121.223 0.225 0.000 2.278 46 L HA 0.444 4.783 4.340 -0.001 0.000 0.287 46 L C 0.736 177.714 176.870 0.181 0.000 1.072 46 L CA 0.183 55.136 54.840 0.189 0.000 0.819 46 L CB 0.858 43.030 42.059 0.188 0.000 1.176 46 L HN 0.676 nan 8.230 nan 0.000 0.435 47 V N 1.817 121.841 119.914 0.183 0.000 3.570 47 V HA 0.353 4.472 4.120 -0.001 0.000 0.257 47 V C 0.698 176.930 176.094 0.230 0.000 1.272 47 V CA 0.102 62.501 62.300 0.164 0.000 1.079 47 V CB -0.460 31.450 31.823 0.145 0.000 0.829 47 V HN 0.844 nan 8.190 nan 0.000 0.454 48 H N -0.690 118.473 119.070 0.155 0.000 2.960 48 H HA 0.311 4.866 4.556 -0.001 0.000 0.303 48 H C 0.707 176.101 175.328 0.111 0.000 1.412 48 H CA 0.313 56.455 56.048 0.157 0.000 1.227 48 H CB 2.255 32.184 29.762 0.278 0.000 1.912 48 H HN -0.019 nan 8.280 nan 0.000 0.583 49 T N -0.521 113.975 114.554 -0.096 0.000 3.007 49 T HA -0.028 4.322 4.350 -0.001 0.000 0.270 49 T C 0.994 175.665 174.700 -0.048 0.000 1.107 49 T CA 1.380 63.446 62.100 -0.057 0.000 1.118 49 T CB -0.446 68.364 68.868 -0.096 0.000 0.889 49 T HN 0.516 nan 8.240 nan 0.000 0.506 50 c N -0.363 118.287 118.600 0.083 0.000 3.642 50 c HA 0.476 5.045 4.570 -0.001 0.000 0.305 50 c C -0.457 173.361 174.090 -0.454 0.000 1.492 50 c CA -1.374 54.812 56.329 -0.238 0.000 1.809 50 c CB -0.770 41.581 42.510 -0.265 0.000 2.639 50 c HN 0.591 nan 8.230 nan 0.000 0.672 51 W N 0.797 122.115 121.300 0.030 0.000 2.538 51 W HA 0.627 5.286 4.660 -0.001 0.000 0.322 51 W C -0.733 175.801 176.519 0.025 0.000 1.028 51 W CA -0.483 56.872 57.345 0.017 0.000 1.228 51 W CB 1.090 30.561 29.460 0.017 0.000 1.356 51 W HN -0.281 nan 8.180 nan 0.000 0.452 52 V N 4.567 124.601 119.914 0.199 0.000 2.417 52 V HA 0.405 4.524 4.120 -0.001 0.000 0.291 52 V C -0.234 175.958 176.094 0.164 0.000 1.024 52 V CA -1.066 61.321 62.300 0.146 0.000 0.861 52 V CB 1.512 33.374 31.823 0.066 0.000 0.985 52 V HN 0.253 nan 8.190 nan 0.000 0.436 53 V N 4.402 124.402 119.914 0.143 0.000 2.432 53 V HA 0.596 4.715 4.120 -0.001 0.000 0.275 53 V C 0.335 176.471 176.094 0.069 0.000 1.043 53 V CA 0.414 62.779 62.300 0.108 0.000 0.925 53 V CB 1.544 33.425 31.823 0.098 0.000 0.985 53 V HN 0.972 nan 8.190 nan 0.000 0.466 54 S N 3.077 118.799 115.700 0.036 0.000 2.851 54 S HA 0.868 5.337 4.470 -0.001 0.000 0.313 54 S C -0.465 174.123 174.600 -0.021 0.000 1.163 54 S CA -0.008 58.209 58.200 0.029 0.000 0.850 54 S CB 1.745 64.997 63.200 0.086 0.000 1.245 54 S HN 1.021 nan 8.310 nan 0.000 0.558 55 A N 0.645 123.434 122.820 -0.052 0.000 2.331 55 A HA 0.702 5.021 4.320 -0.001 0.000 0.283 55 A C 1.067 178.548 177.584 -0.171 0.000 1.142 55 A CA 0.172 52.124 52.037 -0.141 0.000 0.812 55 A CB 0.357 19.220 19.000 -0.228 0.000 1.074 55 A HN 1.205 nan 8.150 nan 0.000 0.497 56 A N 1.472 124.143 122.820 -0.248 0.000 2.015 56 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 56 A C 1.663 179.140 177.584 -0.179 0.000 1.163 56 A CA 1.589 53.428 52.037 -0.330 0.000 0.646 56 A CB -0.854 17.596 19.000 -0.917 0.000 0.806 56 A HN 1.052 nan 8.150 nan 0.000 0.448 57 H N -2.319 116.685 119.070 -0.109 0.000 2.556 57 H HA 0.036 4.592 4.556 -0.001 0.000 0.268 57 H C 1.338 176.672 175.328 0.011 0.000 0.996 57 H CA 1.027 57.096 56.048 0.036 0.000 1.157 57 H CB -0.690 29.114 29.762 0.070 0.000 1.355 57 H HN 0.403 nan 8.280 nan 0.000 0.597 58 c N 0.471 118.885 118.600 -0.311 0.000 2.594 58 c HA 0.241 4.811 4.570 -0.001 0.000 0.265 58 c C 0.257 174.007 174.090 -0.567 0.000 1.351 58 c CA -0.122 55.958 56.329 -0.416 0.000 1.744 58 c CB -1.260 40.947 42.510 -0.505 0.000 1.890 58 c HN 0.300 nan 8.230 nan 0.000 0.551 59 F N 0.186 120.058 119.950 -0.129 0.000 2.588 59 F HA 0.498 5.025 4.527 -0.001 0.000 0.314 59 F C -2.225 173.613 175.800 0.064 0.000 1.069 59 F CA -2.287 55.652 58.000 -0.102 0.000 0.931 59 F CB -0.093 38.795 39.000 -0.186 0.000 1.260 59 F HN -0.224 nan 8.300 nan 0.000 0.465 60 P HA 0.300 nan 4.420 nan 0.000 0.268 60 P C 0.467 177.884 177.300 0.195 0.000 1.204 60 P CA -0.313 62.889 63.100 0.170 0.000 0.768 60 P CB 0.830 32.591 31.700 0.101 0.000 0.842 61 R N 1.275 121.911 120.500 0.227 0.000 2.117 61 R HA -0.232 4.107 4.340 -0.001 0.000 0.243 61 R C 1.684 178.061 176.300 0.128 0.000 1.143 61 R CA 1.995 58.223 56.100 0.212 0.000 0.968 61 R CB -0.426 29.970 30.300 0.160 0.000 0.863 61 R HN 0.648 nan 8.270 nan 0.000 0.444 62 D N -0.062 120.394 120.400 0.094 0.000 2.097 62 D HA -0.123 4.516 4.640 -0.001 0.000 0.195 62 D C 1.153 177.488 176.300 0.057 0.000 0.989 62 D CA 1.672 55.710 54.000 0.063 0.000 0.827 62 D CB -0.017 40.812 40.800 0.048 0.000 0.966 62 D HN 0.213 nan 8.370 nan 0.000 0.456 63 S N -0.479 115.258 115.700 0.061 0.000 2.803 63 S HA 0.190 4.659 4.470 -0.001 0.000 0.228 63 S C 0.250 174.875 174.600 0.041 0.000 0.953 63 S CA -0.608 57.618 58.200 0.044 0.000 0.983 63 S CB -0.088 63.133 63.200 0.036 0.000 0.784 63 S HN 0.060 nan 8.310 nan 0.000 0.498 64 V N 1.095 121.046 119.914 0.062 0.000 2.547 64 V HA 0.700 4.819 4.120 -0.001 0.000 0.299 64 V C -0.034 176.111 176.094 0.085 0.000 1.040 64 V CA -0.481 61.860 62.300 0.068 0.000 0.913 64 V CB 1.720 33.608 31.823 0.108 0.000 0.992 64 V HN 0.342 nan 8.190 nan 0.000 0.449 65 S N 2.678 118.444 115.700 0.110 0.000 2.689 65 S HA 0.583 5.052 4.470 -0.001 0.000 0.274 65 S C -0.953 173.761 174.600 0.189 0.000 1.176 65 S CA -0.433 57.850 58.200 0.138 0.000 1.014 65 S CB 1.394 64.657 63.200 0.106 0.000 1.071 65 S HN 0.484 nan 8.310 nan 0.000 0.478 66 V N 4.123 124.137 119.914 0.166 0.000 2.472 66 V HA 0.694 4.814 4.120 -0.001 0.000 0.290 66 V C -0.313 175.912 176.094 0.218 0.000 1.037 66 V CA -0.683 61.709 62.300 0.153 0.000 0.908 66 V CB 1.593 33.496 31.823 0.134 0.000 0.985 66 V HN 0.591 nan 8.190 nan 0.000 0.454 67 V N 5.993 126.013 119.914 0.176 0.000 2.447 67 V HA 0.462 4.581 4.120 -0.001 0.000 0.292 67 V C -0.309 175.893 176.094 0.181 0.000 1.021 67 V CA -0.346 62.064 62.300 0.183 0.000 0.850 67 V CB 1.566 33.491 31.823 0.170 0.000 1.005 67 V HN 0.706 nan 8.190 nan 0.000 0.426 68 L N 3.194 124.558 121.223 0.235 0.000 2.344 68 L HA 0.813 5.152 4.340 -0.001 0.000 0.272 68 L C 1.168 178.159 176.870 0.201 0.000 1.035 68 L CA -0.570 54.407 54.840 0.228 0.000 0.807 68 L CB 1.228 43.439 42.059 0.252 0.000 1.237 68 L HN 0.828 nan 8.230 nan 0.000 0.442 69 G N 1.204 110.128 108.800 0.206 0.000 2.333 69 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.296 69 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.296 69 G C -0.226 174.782 174.900 0.179 0.000 1.059 69 G CA 0.152 45.374 45.100 0.203 0.000 1.050 69 G HN 0.728 nan 8.290 nan 0.000 0.508 70 Q N -1.224 118.720 119.800 0.240 0.000 2.282 70 Q HA 0.633 4.972 4.340 -0.001 0.000 0.260 70 Q C 0.710 176.948 176.000 0.396 0.000 0.964 70 Q CA -0.876 55.063 55.803 0.227 0.000 0.880 70 Q CB 1.119 29.915 28.738 0.095 0.000 1.286 70 Q HN 0.537 nan 8.270 nan 0.000 0.445 71 H N 2.513 121.681 119.070 0.164 0.000 2.695 71 H HA 0.318 4.873 4.556 -0.001 0.000 0.267 71 H C -0.919 174.380 175.328 -0.049 0.000 0.973 71 H CA 0.311 56.372 56.048 0.023 0.000 1.223 71 H CB 0.614 30.185 29.762 -0.319 0.000 1.442 71 H HN 0.457 nan 8.280 nan 0.000 0.478 72 F N 0.558 120.667 119.950 0.266 0.000 2.444 72 F HA 0.206 4.732 4.527 -0.001 0.000 0.342 72 F C -0.360 175.431 175.800 -0.014 0.000 1.121 72 F CA -1.276 56.826 58.000 0.170 0.000 0.997 72 F CB 0.700 39.785 39.000 0.143 0.000 1.130 72 F HN -0.049 nan 8.300 nan 0.000 0.454 73 F N 4.020 123.902 119.950 -0.113 0.000 2.635 73 F HA -0.023 4.504 4.527 -0.001 0.000 0.379 73 F C 1.317 176.987 175.800 -0.216 0.000 1.094 73 F CA 0.432 58.150 58.000 -0.470 0.000 1.300 73 F CB 0.157 38.902 39.000 -0.425 0.000 1.035 73 F HN 0.713 nan 8.300 nan 0.000 0.581 74 N N 3.062 121.242 118.700 -0.868 0.000 2.710 74 N HA -0.284 4.456 4.740 -0.001 0.000 0.249 74 N C -1.170 174.184 175.510 -0.260 0.000 1.059 74 N CA 0.910 53.623 53.050 -0.562 0.000 0.720 74 N CB -0.581 37.584 38.487 -0.536 0.000 0.983 74 N HN 0.631 nan 8.380 nan 0.000 0.544 75 R N 0.027 120.438 120.500 -0.148 0.000 2.476 75 R HA 0.338 4.677 4.340 -0.001 0.000 0.305 75 R C -0.272 176.010 176.300 -0.029 0.000 0.965 75 R CA -0.401 55.669 56.100 -0.049 0.000 0.867 75 R CB 1.250 31.588 30.300 0.063 0.000 1.176 75 R HN 0.310 nan 8.270 nan 0.000 0.447 76 T N -0.209 114.310 114.554 -0.058 0.000 2.817 76 T HA 0.335 4.684 4.350 -0.001 0.000 0.293 76 T C 0.800 175.486 174.700 -0.024 0.000 0.964 76 T CA -0.476 61.597 62.100 -0.046 0.000 1.085 76 T CB 1.385 70.208 68.868 -0.074 0.000 0.921 76 T HN 0.632 nan 8.240 nan 0.000 0.502 77 T N -0.224 114.322 114.554 -0.014 0.000 2.735 77 T HA 0.446 4.795 4.350 -0.001 0.000 0.262 77 T C 0.112 174.782 174.700 -0.051 0.000 0.955 77 T CA -0.718 61.368 62.100 -0.023 0.000 1.022 77 T CB 0.709 69.578 68.868 0.001 0.000 1.455 77 T HN 0.348 nan 8.240 nan 0.000 0.583 78 D N 0.201 120.561 120.400 -0.066 0.000 2.349 78 D HA 0.089 4.728 4.640 -0.001 0.000 0.224 78 D C 1.860 178.112 176.300 -0.080 0.000 1.029 78 D CA 0.507 54.468 54.000 -0.066 0.000 0.879 78 D CB -0.011 40.755 40.800 -0.058 0.000 0.906 78 D HN 0.452 nan 8.370 nan 0.000 0.528 79 V N -2.378 117.465 119.914 -0.120 0.000 3.621 79 V HA 0.151 4.271 4.120 -0.001 0.000 0.263 79 V C 0.956 177.022 176.094 -0.046 0.000 1.272 79 V CA 0.069 62.291 62.300 -0.130 0.000 1.080 79 V CB -0.602 30.989 31.823 -0.387 0.000 0.816 79 V HN 0.049 nan 8.190 nan 0.000 0.451 80 T N 0.932 115.464 114.554 -0.037 0.000 2.870 80 T HA 0.421 4.770 4.350 -0.001 0.000 0.300 80 T C -0.221 174.471 174.700 -0.013 0.000 0.989 80 T CA -0.118 61.985 62.100 0.005 0.000 1.139 80 T CB 0.736 69.604 68.868 0.001 0.000 0.920 80 T HN 0.624 nan 8.240 nan 0.000 0.537 81 Q N 2.154 121.970 119.800 0.027 0.000 2.348 81 Q HA 0.372 4.712 4.340 -0.001 0.000 0.265 81 Q C -0.526 175.388 176.000 -0.144 0.000 0.998 81 Q CA -0.612 55.147 55.803 -0.073 0.000 0.831 81 Q CB 1.767 30.574 28.738 0.115 0.000 1.251 81 Q HN 0.669 nan 8.270 nan 0.000 0.456 82 T N 2.885 117.233 114.554 -0.345 0.000 2.837 82 T HA 0.572 4.921 4.350 -0.001 0.000 0.285 82 T C -0.825 173.546 174.700 -0.548 0.000 0.984 82 T CA -0.131 61.815 62.100 -0.257 0.000 1.049 82 T CB 0.318 69.088 68.868 -0.163 0.000 0.947 82 T HN 0.272 nan 8.240 nan 0.000 0.472 83 F N 0.918 120.875 119.950 0.011 0.000 2.557 83 F HA 0.542 5.068 4.527 -0.001 0.000 0.316 83 F C 0.851 176.652 175.800 0.002 0.000 1.141 83 F CA -0.989 57.011 58.000 0.000 0.000 0.922 83 F CB 1.685 40.682 39.000 -0.005 0.000 1.194 83 F HN 0.710 nan 8.300 nan 0.000 0.443 84 G N 2.043 110.940 108.800 0.161 0.000 2.651 84 G HA2 0.554 4.513 3.960 -0.001 0.000 0.260 84 G HA3 0.554 4.513 3.960 -0.001 0.000 0.260 84 G C -0.673 174.290 174.900 0.106 0.000 1.216 84 G CA -0.511 44.655 45.100 0.109 0.000 0.913 84 G HN 0.733 nan 8.290 nan 0.000 0.535 85 I N -3.717 116.894 120.570 0.068 0.000 2.846 85 I HA 0.603 4.772 4.170 -0.001 0.000 0.307 85 I C 0.518 176.641 176.117 0.010 0.000 1.053 85 I CA -1.014 60.298 61.300 0.021 0.000 1.050 85 I CB 2.309 40.327 38.000 0.029 0.000 1.239 85 I HN 0.326 nan 8.210 nan 0.000 0.439 86 E N 2.450 122.620 120.200 -0.049 0.000 2.021 86 E HA 0.036 4.385 4.350 -0.001 0.000 0.189 86 E C -0.128 176.461 176.600 -0.019 0.000 0.980 86 E CA 1.328 57.700 56.400 -0.045 0.000 0.803 86 E CB -0.071 29.571 29.700 -0.097 0.000 0.766 86 E HN 0.757 nan 8.360 nan 0.000 0.449 87 K N -0.984 119.396 120.400 -0.034 0.000 2.607 87 K HA 0.373 4.692 4.320 -0.001 0.000 0.287 87 K C -1.500 175.116 176.600 0.026 0.000 0.996 87 K CA -0.959 55.312 56.287 -0.026 0.000 0.876 87 K CB 1.230 33.691 32.500 -0.065 0.000 1.496 87 K HN -0.012 nan 8.250 nan 0.000 0.415 88 Y N -0.515 119.737 120.300 -0.081 0.000 2.373 88 Y HA 0.661 5.210 4.550 -0.001 0.000 0.336 88 Y C -1.194 174.655 175.900 -0.085 0.000 0.979 88 Y CA -1.285 56.720 58.100 -0.158 0.000 1.080 88 Y CB 1.232 39.442 38.460 -0.417 0.000 1.190 88 Y HN 0.468 nan 8.280 nan 0.000 0.446 89 I N 6.036 126.652 120.570 0.076 0.000 2.354 89 I HA 0.445 4.615 4.170 -0.001 0.000 0.286 89 I C -2.479 173.743 176.117 0.175 0.000 1.007 89 I CA -2.274 59.087 61.300 0.102 0.000 1.167 89 I CB 1.507 39.602 38.000 0.159 0.000 1.320 89 I HN 0.399 nan 8.210 nan 0.000 0.458 90 P HA 0.048 nan 4.420 nan 0.000 0.276 90 P C -0.717 176.651 177.300 0.114 0.000 1.244 90 P CA -0.399 62.750 63.100 0.082 0.000 0.801 90 P CB 0.618 32.375 31.700 0.095 0.000 1.006 91 Y N 1.124 121.294 120.300 -0.216 0.000 2.903 91 Y HA -0.126 4.423 4.550 -0.001 0.000 0.338 91 Y C 1.948 177.786 175.900 -0.102 0.000 1.265 91 Y CA 1.339 59.172 58.100 -0.444 0.000 1.532 91 Y CB -0.190 37.904 38.460 -0.610 0.000 1.293 91 Y HN 0.370 nan 8.280 nan 0.000 0.609 92 T N 5.340 119.475 114.554 -0.698 0.000 2.803 92 T HA -0.141 4.209 4.350 -0.001 0.000 0.269 92 T C 1.449 175.971 174.700 -0.297 0.000 1.052 92 T CA 1.558 63.449 62.100 -0.348 0.000 1.136 92 T CB -0.177 68.559 68.868 -0.219 0.000 0.864 92 T HN 0.596 nan 8.240 nan 0.000 0.467 93 L N 0.317 121.284 121.223 -0.427 0.000 2.791 93 L HA 0.317 4.656 4.340 -0.001 0.000 0.239 93 L C -0.228 176.621 176.870 -0.035 0.000 1.203 93 L CA -0.383 54.349 54.840 -0.181 0.000 1.002 93 L CB 0.032 41.935 42.059 -0.260 0.000 1.295 93 L HN 0.284 nan 8.230 nan 0.000 0.504 94 Y N 0.560 120.862 120.300 0.002 0.000 2.327 94 Y HA 0.360 4.910 4.550 -0.001 0.000 0.336 94 Y C 0.165 176.083 175.900 0.031 0.000 1.035 94 Y CA -0.341 57.801 58.100 0.071 0.000 1.165 94 Y CB 1.349 39.869 38.460 0.100 0.000 1.181 94 Y HN -0.064 nan 8.280 nan 0.000 0.494 95 S N 4.934 120.258 115.700 -0.627 0.000 2.513 95 S HA 0.351 4.820 4.470 -0.001 0.000 0.299 95 S C 0.605 174.752 174.600 -0.755 0.000 1.087 95 S CA -0.340 57.550 58.200 -0.516 0.000 1.012 95 S CB 1.066 64.175 63.200 -0.153 0.000 1.044 95 S HN 1.008 nan 8.310 nan 0.000 0.485 96 V N 2.844 122.373 119.914 -0.641 0.000 2.913 96 V HA 0.094 4.213 4.120 -0.001 0.000 0.260 96 V C 1.233 177.067 176.094 -0.433 0.000 1.098 96 V CA 1.347 63.329 62.300 -0.531 0.000 1.121 96 V CB -1.262 30.282 31.823 -0.465 0.000 0.714 96 V HN 0.791 nan 8.190 nan 0.000 0.487 97 F N 1.453 121.307 119.950 -0.161 0.000 2.802 97 F HA 0.349 4.875 4.527 -0.001 0.000 0.300 97 F C 0.934 176.657 175.800 -0.128 0.000 1.168 97 F CA 0.078 58.009 58.000 -0.115 0.000 1.433 97 F CB -0.630 38.319 39.000 -0.086 0.000 1.115 97 F HN 0.445 nan 8.300 nan 0.000 0.582 98 N N -1.070 117.592 118.700 -0.062 0.000 2.406 98 N HA 0.077 4.816 4.740 -0.001 0.000 0.283 98 N C 0.297 175.721 175.510 -0.143 0.000 1.074 98 N CA -0.066 52.933 53.050 -0.085 0.000 0.916 98 N CB 1.430 39.900 38.487 -0.029 0.000 1.639 98 N HN -0.086 nan 8.380 nan 0.000 0.485 99 S N 0.812 116.475 115.700 -0.061 0.000 3.138 99 S HA -0.258 4.211 4.470 -0.001 0.000 0.352 99 S C 0.016 174.590 174.600 -0.042 0.000 0.665 99 S CA 0.981 59.111 58.200 -0.116 0.000 1.267 99 S CB -1.127 61.732 63.200 -0.569 0.000 0.742 99 S HN 0.659 nan 8.310 nan 0.000 0.361 100 D N 0.157 120.608 120.400 0.086 0.000 2.646 100 D HA 0.345 4.984 4.640 -0.001 0.000 0.245 100 D C 0.060 176.515 176.300 0.258 0.000 1.099 100 D CA -0.542 53.502 54.000 0.073 0.000 0.849 100 D CB 0.577 41.384 40.800 0.010 0.000 1.448 100 D HN 0.270 nan 8.370 nan 0.000 0.489 101 H N 1.650 120.795 119.070 0.125 0.000 2.756 101 H HA -0.179 4.376 4.556 -0.001 0.000 0.315 101 H C -0.745 174.517 175.328 -0.110 0.000 1.210 101 H CA 0.656 56.696 56.048 -0.012 0.000 1.150 101 H CB -0.919 28.901 29.762 0.098 0.000 1.463 101 H HN 0.428 nan 8.280 nan 0.000 0.427 102 D N 1.220 121.594 120.400 -0.043 0.000 2.517 102 D HA 0.415 5.054 4.640 -0.001 0.000 0.220 102 D C 0.097 176.245 176.300 -0.252 0.000 1.158 102 D CA -0.037 53.881 54.000 -0.137 0.000 0.992 102 D CB -0.172 40.678 40.800 0.084 0.000 1.058 102 D HN 0.398 nan 8.370 nan 0.000 0.516 103 L N 2.860 123.848 121.223 -0.391 0.000 2.588 103 L HA 0.440 4.779 4.340 -0.001 0.000 0.263 103 L C -1.941 174.770 176.870 -0.265 0.000 0.935 103 L CA -0.625 54.001 54.840 -0.356 0.000 0.891 103 L CB 2.026 43.712 42.059 -0.621 0.000 1.318 103 L HN -0.032 nan 8.230 nan 0.000 0.409 104 V N 5.497 125.328 119.914 -0.138 0.000 2.638 104 V HA 0.581 4.700 4.120 -0.001 0.000 0.306 104 V C -1.134 174.976 176.094 0.027 0.000 1.052 104 V CA -0.479 61.779 62.300 -0.071 0.000 0.885 104 V CB 2.107 33.818 31.823 -0.186 0.000 0.999 104 V HN 0.672 nan 8.190 nan 0.000 0.424 105 L N 7.033 128.357 121.223 0.168 0.000 2.334 105 L HA 0.640 4.979 4.340 -0.001 0.000 0.277 105 L C -0.335 176.667 176.870 0.220 0.000 1.075 105 L CA 0.215 55.224 54.840 0.281 0.000 0.804 105 L CB 1.547 43.833 42.059 0.378 0.000 1.174 105 L HN 0.552 nan 8.230 nan 0.000 0.438 106 I N 3.212 123.914 120.570 0.219 0.000 2.497 106 I HA 0.407 4.576 4.170 -0.001 0.000 0.284 106 I C -0.232 175.720 176.117 -0.276 0.000 1.060 106 I CA -0.657 60.635 61.300 -0.014 0.000 1.071 106 I CB 1.459 39.410 38.000 -0.082 0.000 1.216 106 I HN 0.455 nan 8.210 nan 0.000 0.442 107 R N 6.925 127.063 120.500 -0.604 0.000 2.210 107 R HA 0.491 4.830 4.340 -0.001 0.000 0.338 107 R C -0.734 175.250 176.300 -0.527 0.000 1.062 107 R CA -0.526 54.910 56.100 -1.105 0.000 0.902 107 R CB 0.594 30.177 30.300 -1.196 0.000 1.050 107 R HN 0.644 nan 8.270 nan 0.000 0.461 108 L N 3.741 124.666 121.223 -0.496 0.000 2.439 108 L HA 0.212 4.551 4.340 -0.001 0.000 0.269 108 L C 0.730 177.477 176.870 -0.206 0.000 1.179 108 L CA -0.121 54.549 54.840 -0.284 0.000 0.828 108 L CB 0.321 42.123 42.059 -0.428 0.000 1.106 108 L HN 0.481 nan 8.230 nan 0.000 0.467 109 K N 2.220 122.597 120.400 -0.038 0.000 2.382 109 K HA 0.094 4.414 4.320 -0.001 0.000 0.275 109 K C -0.258 176.379 176.600 0.062 0.000 1.009 109 K CA -0.261 56.033 56.287 0.012 0.000 0.970 109 K CB 0.572 33.108 32.500 0.059 0.000 0.934 109 K HN 0.408 nan 8.250 nan 0.000 0.479 110 K N 2.689 123.108 120.400 0.033 0.000 2.298 110 K HA 0.114 4.433 4.320 -0.001 0.000 0.280 110 K C -0.270 176.388 176.600 0.097 0.000 1.032 110 K CA -0.503 55.817 56.287 0.056 0.000 0.958 110 K CB 0.992 33.508 32.500 0.028 0.000 0.978 110 K HN 0.731 nan 8.250 nan 0.000 0.472 111 c N 0.958 119.579 118.600 0.034 0.000 3.194 111 c HA 0.301 4.871 4.570 -0.001 0.000 0.219 111 c C 0.329 174.493 174.090 0.123 0.000 2.504 111 c CA -0.405 55.939 56.329 0.026 0.000 1.304 111 c CB -0.169 42.172 42.510 -0.280 0.000 1.270 111 c HN 0.823 nan 8.230 nan 0.000 0.723 112 A N 1.398 124.166 122.820 -0.086 0.000 2.309 112 A HA 0.587 4.907 4.320 -0.001 0.000 0.298 112 A C -0.344 177.307 177.584 0.112 0.000 1.165 112 A CA 0.424 52.501 52.037 0.066 0.000 0.821 112 A CB -0.007 18.931 19.000 -0.103 0.000 1.102 112 A HN 0.564 nan 8.150 nan 0.000 0.500 113 T N 2.879 117.534 114.554 0.168 0.000 2.758 113 T HA 0.319 4.668 4.350 -0.001 0.000 0.285 113 T C 0.141 174.900 174.700 0.099 0.000 0.981 113 T CA -0.382 61.785 62.100 0.112 0.000 0.965 113 T CB 0.546 69.479 68.868 0.108 0.000 0.927 113 T HN 0.608 nan 8.240 nan 0.000 0.448 114 R N 2.766 123.307 120.500 0.068 0.000 2.413 114 R HA 0.278 4.617 4.340 -0.001 0.000 0.333 114 R C 0.888 177.225 176.300 0.062 0.000 1.074 114 R CA -0.258 55.878 56.100 0.060 0.000 0.982 114 R CB -0.041 30.282 30.300 0.038 0.000 0.981 114 R HN 0.717 nan 8.270 nan 0.000 0.452 115 S N 1.451 117.201 115.700 0.083 0.000 2.786 115 S HA 0.112 4.581 4.470 -0.001 0.000 0.307 115 S C 0.886 175.507 174.600 0.034 0.000 1.121 115 S CA -0.935 57.322 58.200 0.095 0.000 0.975 115 S CB 1.518 64.823 63.200 0.175 0.000 1.220 115 S HN 0.577 nan 8.310 nan 0.000 0.550 116 Q N -0.696 119.097 119.800 -0.012 0.000 2.508 116 Q HA 0.118 4.457 4.340 -0.001 0.000 0.214 116 Q C 0.073 175.719 176.000 -0.590 0.000 0.979 116 Q CA 1.456 57.062 55.803 -0.328 0.000 0.911 116 Q CB -0.409 28.046 28.738 -0.473 0.000 0.969 116 Q HN 0.761 nan 8.270 nan 0.000 0.504 117 F N -2.162 117.766 119.950 -0.037 0.000 2.798 117 F HA 0.224 4.751 4.527 -0.001 0.000 0.328 117 F C -0.147 175.634 175.800 -0.031 0.000 1.098 117 F CA -0.353 57.619 58.000 -0.047 0.000 1.172 117 F CB 1.449 40.441 39.000 -0.013 0.000 1.072 117 F HN -0.318 nan 8.300 nan 0.000 0.555 118 V N 2.116 122.107 119.914 0.128 0.000 2.439 118 V HA 0.432 4.552 4.120 -0.001 0.000 0.277 118 V C -0.886 175.256 176.094 0.080 0.000 1.008 118 V CA -0.442 61.926 62.300 0.114 0.000 0.846 118 V CB 1.235 33.153 31.823 0.158 0.000 1.031 118 V HN -0.014 nan 8.190 nan 0.000 0.441 119 Q N 5.273 125.119 119.800 0.077 0.000 2.331 119 Q HA 0.489 4.828 4.340 -0.001 0.000 0.272 119 Q C -2.847 173.322 176.000 0.282 0.000 1.062 119 Q CA -1.808 54.075 55.803 0.133 0.000 0.806 119 Q CB 3.801 32.601 28.738 0.102 0.000 1.312 119 Q HN 0.349 nan 8.270 nan 0.000 0.431 120 P HA 0.224 nan 4.420 nan 0.000 0.275 120 P C -0.246 177.195 177.300 0.235 0.000 1.228 120 P CA -0.337 62.902 63.100 0.231 0.000 0.786 120 P CB 1.099 32.861 31.700 0.104 0.000 0.927 121 I N 1.843 122.455 120.570 0.071 0.000 2.834 121 I HA 0.221 4.390 4.170 -0.001 0.000 0.305 121 I C -0.174 175.769 176.117 -0.290 0.000 1.008 121 I CA -0.448 60.608 61.300 -0.406 0.000 1.273 121 I CB 0.902 38.356 38.000 -0.911 0.000 1.432 121 I HN 0.321 nan 8.210 nan 0.000 0.557 122 C N 5.892 124.914 119.300 -0.464 0.000 2.466 122 C HA 0.418 4.877 4.460 -0.001 0.000 0.379 122 C C 0.120 175.000 174.990 -0.185 0.000 1.251 122 C CA -0.679 58.099 59.018 -0.401 0.000 2.263 122 C CB 0.325 27.528 27.740 -0.895 0.000 2.511 122 C HN 0.529 nan 8.230 nan 0.000 0.573 123 L N 5.456 126.692 121.223 0.021 0.000 2.276 123 L HA 0.347 4.687 4.340 -0.001 0.000 0.286 123 L C -1.693 175.374 176.870 0.327 0.000 1.061 123 L CA -1.217 53.713 54.840 0.151 0.000 0.807 123 L CB 1.218 43.344 42.059 0.111 0.000 1.177 123 L HN 0.490 nan 8.230 nan 0.000 0.429 124 P HA 0.035 nan 4.420 nan 0.000 0.272 124 P C -0.763 176.601 177.300 0.108 0.000 1.240 124 P CA -0.470 62.791 63.100 0.270 0.000 0.791 124 P CB 0.502 32.377 31.700 0.292 0.000 0.978 125 E N 1.166 121.353 120.200 -0.022 0.000 2.452 125 E HA 0.060 4.409 4.350 -0.001 0.000 0.261 125 E C -1.990 174.604 176.600 -0.010 0.000 0.987 125 E CA -1.329 55.053 56.400 -0.030 0.000 0.926 125 E CB -0.889 28.750 29.700 -0.100 0.000 0.934 125 E HN 0.300 nan 8.360 nan 0.000 0.452 126 P HA -0.071 nan 4.420 nan 0.000 0.258 126 P C 0.656 177.941 177.300 -0.024 0.000 1.172 126 P CA 1.045 64.145 63.100 0.001 0.000 0.762 126 P CB 0.160 31.864 31.700 0.007 0.000 0.764 127 G N 2.436 111.215 108.800 -0.035 0.000 2.233 127 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.270 127 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.270 127 G C 0.382 175.258 174.900 -0.040 0.000 1.011 127 G CA 0.448 45.518 45.100 -0.050 0.000 0.762 127 G HN 0.725 nan 8.290 nan 0.000 0.511 128 S N -0.699 114.979 115.700 -0.037 0.000 2.632 128 S HA 0.825 5.295 4.470 -0.001 0.000 0.267 128 S C 0.225 174.824 174.600 -0.002 0.000 1.276 128 S CA 0.490 58.643 58.200 -0.079 0.000 0.998 128 S CB 2.107 65.206 63.200 -0.169 0.000 0.953 128 S HN 1.553 nan 8.310 nan 0.000 0.547 129 T N -1.543 112.953 114.554 -0.096 0.000 2.906 129 T HA 0.707 5.056 4.350 -0.001 0.000 0.295 129 T C -1.050 173.413 174.700 -0.396 0.000 1.075 129 T CA -0.781 61.331 62.100 0.021 0.000 1.005 129 T CB 0.637 69.559 68.868 0.089 0.000 1.136 129 T HN 0.467 nan 8.240 nan 0.000 0.498 130 F N 2.073 121.767 119.950 -0.427 0.000 2.425 130 F HA 0.575 5.101 4.527 -0.002 0.000 0.331 130 F C -1.759 173.900 175.800 -0.235 0.000 1.085 130 F CA -2.176 55.496 58.000 -0.546 0.000 1.028 130 F CB 1.418 39.792 39.000 -1.043 0.000 1.177 130 F HN 0.435 nan 8.300 nan 0.000 0.487 131 P HA 0.178 nan 4.420 nan 0.000 0.271 131 P C -0.832 176.537 177.300 0.115 0.000 1.218 131 P CA -0.354 62.793 63.100 0.079 0.000 0.780 131 P CB 0.703 32.457 31.700 0.089 0.000 0.901 132 A N 1.883 124.761 122.820 0.097 0.000 2.555 132 A HA 0.376 4.695 4.320 -0.001 0.000 0.233 132 A C 1.568 179.204 177.584 0.088 0.000 1.060 132 A CA 0.882 52.976 52.037 0.095 0.000 0.759 132 A CB -1.322 17.733 19.000 0.090 0.000 0.995 132 A HN 0.945 nan 8.150 nan 0.000 0.506 133 G N 0.097 108.937 108.800 0.067 0.000 2.253 133 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.251 133 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.251 133 G C 0.351 175.270 174.900 0.032 0.000 0.998 133 G CA 0.884 46.009 45.100 0.041 0.000 0.621 133 G HN 1.592 nan 8.290 nan 0.000 0.524 134 H N 2.441 121.492 119.070 -0.031 0.000 3.157 134 H HA 0.394 4.950 4.556 -0.001 0.000 0.299 134 H C 0.614 175.878 175.328 -0.107 0.000 0.961 134 H CA 0.250 56.260 56.048 -0.062 0.000 1.428 134 H CB 0.498 30.215 29.762 -0.075 0.000 1.459 134 H HN 0.045 nan 8.280 nan 0.000 0.566 135 K N 5.199 125.466 120.400 -0.221 0.000 2.379 135 K HA 0.143 4.462 4.320 -0.001 0.000 0.284 135 K C -0.590 175.967 176.600 -0.072 0.000 1.044 135 K CA -0.042 56.169 56.287 -0.128 0.000 0.974 135 K CB 0.453 32.879 32.500 -0.124 0.000 0.962 135 K HN 0.467 nan 8.250 nan 0.000 0.474 136 c N 1.382 119.943 118.600 -0.065 0.000 2.971 136 c HA 0.393 4.963 4.570 -0.001 0.000 0.310 136 c C -0.255 173.795 174.090 -0.066 0.000 1.285 136 c CA -0.794 55.487 56.329 -0.080 0.000 1.593 136 c CB 2.150 44.574 42.510 -0.144 0.000 2.076 136 c HN 0.726 nan 8.230 nan 0.000 0.472 137 Q N 1.855 121.628 119.800 -0.045 0.000 2.339 137 Q HA 0.656 4.995 4.340 -0.001 0.000 0.268 137 Q C -1.079 174.907 176.000 -0.023 0.000 1.027 137 Q CA -0.212 55.596 55.803 0.007 0.000 0.759 137 Q CB 0.884 29.686 28.738 0.107 0.000 1.244 137 Q HN 0.777 nan 8.270 nan 0.000 0.464 138 I N 0.483 121.024 120.570 -0.048 0.000 2.440 138 I HA 0.887 5.056 4.170 -0.001 0.000 0.294 138 I C -0.503 175.538 176.117 -0.127 0.000 0.995 138 I CA -0.748 60.515 61.300 -0.062 0.000 1.306 138 I CB 1.664 39.662 38.000 -0.004 0.000 1.407 138 I HN 0.528 nan 8.210 nan 0.000 0.501 139 A N 3.782 126.473 122.820 -0.216 0.000 2.520 139 A HA 0.982 5.302 4.320 -0.001 0.000 0.298 139 A C -0.359 177.021 177.584 -0.340 0.000 1.051 139 A CA -0.061 51.737 52.037 -0.397 0.000 0.690 139 A CB 1.652 20.077 19.000 -0.958 0.000 1.281 139 A HN 1.273 nan 8.150 nan 0.000 0.402 140 G N -0.360 108.194 108.800 -0.410 0.000 2.430 140 G HA2 0.454 4.413 3.960 -0.001 0.000 0.300 140 G HA3 0.454 4.413 3.960 -0.001 0.000 0.300 140 G C -1.147 173.503 174.900 -0.417 0.000 1.330 140 G CA -0.452 44.426 45.100 -0.369 0.000 0.813 140 G HN 0.760 nan 8.290 nan 0.000 0.487 141 W N 1.463 122.865 121.300 0.170 0.000 2.764 141 W HA 0.431 5.090 4.660 -0.002 0.000 0.427 141 W C 0.898 177.494 176.519 0.128 0.000 0.896 141 W CA -0.361 57.052 57.345 0.114 0.000 2.307 141 W CB 0.778 30.315 29.460 0.127 0.000 1.192 141 W HN 0.789 nan 8.180 nan 0.000 0.731 142 G N -0.156 108.821 108.800 0.296 0.000 2.570 142 G HA2 0.072 4.032 3.960 -0.001 0.000 0.276 142 G HA3 0.072 4.032 3.960 -0.001 0.000 0.276 142 G C -0.343 174.701 174.900 0.239 0.000 1.346 142 G CA -0.532 44.742 45.100 0.292 0.000 1.034 142 G HN 0.248 nan 8.290 nan 0.000 0.512 143 H N 0.140 119.219 119.070 0.015 0.000 2.929 143 H HA 0.048 4.603 4.556 -0.001 0.000 0.317 143 H C 1.233 176.556 175.328 -0.009 0.000 1.031 143 H CA -0.326 55.702 56.048 -0.034 0.000 1.466 143 H CB 1.209 30.941 29.762 -0.051 0.000 1.482 143 H HN 0.174 nan 8.280 nan 0.000 0.561 144 L N 1.951 123.200 121.223 0.043 0.000 2.275 144 L HA -0.081 4.258 4.340 -0.001 0.000 0.215 144 L C 0.495 177.385 176.870 0.034 0.000 1.119 144 L CA 1.073 55.929 54.840 0.027 0.000 0.790 144 L CB -0.164 41.892 42.059 -0.005 0.000 0.919 144 L HN 0.604 nan 8.230 nan 0.000 0.443 145 D N -1.515 118.911 120.400 0.044 0.000 2.756 145 D HA 0.066 4.705 4.640 -0.001 0.000 0.226 145 D C 0.660 177.016 176.300 0.093 0.000 1.186 145 D CA -0.525 53.505 54.000 0.049 0.000 0.845 145 D CB 1.628 42.440 40.800 0.020 0.000 1.610 145 D HN 0.015 nan 8.370 nan 0.000 0.465 146 E N 1.607 121.851 120.200 0.073 0.000 2.147 146 E HA -0.289 4.061 4.350 -0.001 0.000 0.199 146 E C 0.614 177.265 176.600 0.085 0.000 1.005 146 E CA 1.425 57.867 56.400 0.070 0.000 0.810 146 E CB 0.153 29.879 29.700 0.044 0.000 0.736 146 E HN 0.365 nan 8.360 nan 0.000 0.460 147 N N -0.183 118.555 118.700 0.063 0.000 2.402 147 N HA -0.001 4.738 4.740 -0.001 0.000 0.174 147 N C -0.126 175.406 175.510 0.036 0.000 1.027 147 N CA 0.226 53.304 53.050 0.048 0.000 0.891 147 N CB 0.383 38.885 38.487 0.025 0.000 1.016 147 N HN -0.047 nan 8.380 nan 0.000 0.439 148 V N 1.729 121.651 119.914 0.014 0.000 2.485 148 V HA 0.016 4.136 4.120 -0.001 0.000 0.287 148 V C 0.685 176.671 176.094 -0.181 0.000 1.022 148 V CA 0.033 62.293 62.300 -0.067 0.000 1.067 148 V CB 0.768 32.541 31.823 -0.083 0.000 0.967 148 V HN 0.080 nan 8.190 nan 0.000 0.479 149 S N 3.714 119.280 115.700 -0.222 0.000 2.554 149 S HA 0.773 5.243 4.470 -0.001 0.000 0.278 149 S C 0.176 174.424 174.600 -0.586 0.000 1.242 149 S CA 0.450 58.433 58.200 -0.361 0.000 1.051 149 S CB 0.910 64.040 63.200 -0.117 0.000 0.986 149 S HN 1.715 nan 8.310 nan 0.000 0.502 150 G N 2.438 110.707 108.800 -0.886 0.000 2.539 150 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.686 150 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.686 150 G C -1.667 172.795 174.900 -0.730 0.000 1.258 150 G CA -1.008 43.688 45.100 -0.673 0.000 0.846 150 G HN 0.627 nan 8.290 nan 0.000 0.647 151 Y N 0.672 120.737 120.300 -0.393 0.000 2.304 151 Y HA 0.592 5.141 4.550 -0.001 0.000 0.328 151 Y C 1.327 177.035 175.900 -0.320 0.000 1.123 151 Y CA 0.274 58.086 58.100 -0.480 0.000 1.218 151 Y CB 1.721 39.449 38.460 -1.220 0.000 1.207 151 Y HN 0.729 nan 8.280 nan 0.000 0.495 152 S N 1.413 117.117 115.700 0.007 0.000 2.537 152 S HA -0.013 4.456 4.470 -0.001 0.000 0.286 152 S C 1.299 176.001 174.600 0.169 0.000 1.299 152 S CA -0.021 58.225 58.200 0.077 0.000 1.067 152 S CB 0.287 63.552 63.200 0.109 0.000 0.864 152 S HN 0.858 nan 8.310 nan 0.000 0.494 153 S N 3.808 119.609 115.700 0.168 0.000 2.383 153 S HA 0.003 4.472 4.470 -0.001 0.000 0.227 153 S C 0.988 175.829 174.600 0.401 0.000 1.026 153 S CA 0.687 59.040 58.200 0.256 0.000 0.981 153 S CB -0.333 62.992 63.200 0.208 0.000 0.818 153 S HN 0.614 nan 8.310 nan 0.000 0.472 154 S N 0.428 116.315 115.700 0.311 0.000 2.578 154 S HA 0.611 5.080 4.470 -0.001 0.000 0.301 154 S C -0.589 174.019 174.600 0.013 0.000 1.091 154 S CA -0.943 57.336 58.200 0.132 0.000 1.032 154 S CB 0.923 64.168 63.200 0.075 0.000 1.064 154 S HN 0.403 nan 8.310 nan 0.000 0.508 155 L N 3.946 124.968 121.223 -0.335 0.000 2.514 155 L HA 0.375 4.714 4.340 -0.001 0.000 0.280 155 L C -0.030 176.605 176.870 -0.392 0.000 1.223 155 L CA 1.198 55.632 54.840 -0.676 0.000 0.864 155 L CB 0.029 41.685 42.059 -0.672 0.000 1.118 155 L HN 0.706 nan 8.230 nan 0.000 0.494 156 R N 3.718 123.986 120.500 -0.386 0.000 2.621 156 R HA 0.450 4.789 4.340 -0.001 0.000 0.284 156 R C -1.131 175.066 176.300 -0.171 0.000 0.998 156 R CA -0.745 55.246 56.100 -0.182 0.000 0.895 156 R CB 2.000 32.238 30.300 -0.104 0.000 1.195 156 R HN 0.774 nan 8.270 nan 0.000 0.450 157 E N 1.520 121.681 120.200 -0.066 0.000 2.299 157 E HA 0.864 5.214 4.350 -0.001 0.000 0.260 157 E C -1.198 175.402 176.600 0.001 0.000 0.944 157 E CA -1.300 55.076 56.400 -0.040 0.000 0.815 157 E CB 2.165 31.933 29.700 0.114 0.000 1.252 157 E HN 0.531 nan 8.360 nan 0.000 0.418 158 A N 1.407 124.236 122.820 0.015 0.000 2.577 158 A HA 0.388 4.707 4.320 -0.001 0.000 0.297 158 A C -1.414 176.202 177.584 0.053 0.000 1.060 158 A CA -0.795 51.267 52.037 0.043 0.000 0.697 158 A CB 1.234 20.263 19.000 0.049 0.000 1.281 158 A HN 0.534 nan 8.150 nan 0.000 0.402 159 L N 2.915 124.186 121.223 0.080 0.000 2.261 159 L HA 0.486 4.825 4.340 -0.001 0.000 0.289 159 L C -0.308 176.622 176.870 0.101 0.000 1.059 159 L CA -0.577 54.308 54.840 0.075 0.000 0.816 159 L CB 0.994 43.102 42.059 0.082 0.000 1.191 159 L HN 0.655 nan 8.230 nan 0.000 0.431 160 V N 3.029 122.926 119.914 -0.028 0.000 2.555 160 V HA 0.646 4.766 4.120 -0.001 0.000 0.302 160 V C -2.473 173.471 176.094 -0.249 0.000 1.038 160 V CA -2.304 59.881 62.300 -0.193 0.000 0.887 160 V CB 1.484 33.205 31.823 -0.172 0.000 0.991 160 V HN 0.489 nan 8.190 nan 0.000 0.434 161 P HA 0.420 nan 4.420 nan 0.000 0.281 161 P C -0.479 176.706 177.300 -0.192 0.000 1.249 161 P CA -0.563 62.389 63.100 -0.246 0.000 0.810 161 P CB 1.180 32.722 31.700 -0.263 0.000 1.008 162 L N 1.680 122.858 121.223 -0.075 0.000 2.410 162 L HA 0.191 4.531 4.340 -0.001 0.000 0.273 162 L C 0.482 177.352 176.870 -0.000 0.000 1.152 162 L CA -0.537 54.292 54.840 -0.017 0.000 0.855 162 L CB 0.327 42.423 42.059 0.061 0.000 1.129 162 L HN 0.106 nan 8.230 nan 0.000 0.463 163 V N 3.095 123.015 119.914 0.010 0.000 2.439 163 V HA 0.341 4.460 4.120 -0.001 0.000 0.282 163 V C 0.706 176.873 176.094 0.121 0.000 1.039 163 V CA -0.732 61.606 62.300 0.064 0.000 0.913 163 V CB 1.507 33.343 31.823 0.022 0.000 0.983 163 V HN 0.911 nan 8.190 nan 0.000 0.460 164 A N 3.450 126.364 122.820 0.157 0.000 2.546 164 A HA 0.080 4.400 4.320 -0.001 0.000 0.243 164 A C 1.283 178.966 177.584 0.165 0.000 1.063 164 A CA -0.100 52.028 52.037 0.151 0.000 0.757 164 A CB -0.149 18.940 19.000 0.150 0.000 0.991 164 A HN 0.954 nan 8.150 nan 0.000 0.503 165 D N 0.707 121.189 120.400 0.137 0.000 2.170 165 D HA -0.244 4.395 4.640 -0.001 0.000 0.193 165 D C 1.445 177.823 176.300 0.130 0.000 1.004 165 D CA 2.067 56.138 54.000 0.118 0.000 0.860 165 D CB -0.176 40.680 40.800 0.093 0.000 0.931 165 D HN 0.855 nan 8.370 nan 0.000 0.448 166 H N 1.730 120.844 119.070 0.074 0.000 2.274 166 H HA -0.090 4.465 4.556 -0.001 0.000 0.296 166 H C 2.113 177.492 175.328 0.085 0.000 1.061 166 H CA 1.774 57.861 56.048 0.066 0.000 1.226 166 H CB 0.006 29.796 29.762 0.047 0.000 1.370 166 H HN -0.017 nan 8.280 nan 0.000 0.507 167 K N -0.242 120.340 120.400 0.304 0.000 2.090 167 K HA -0.267 4.052 4.320 -0.001 0.000 0.218 167 K C 2.636 179.362 176.600 0.211 0.000 1.055 167 K CA 2.126 58.554 56.287 0.236 0.000 0.941 167 K CB -0.616 32.055 32.500 0.285 0.000 0.722 167 K HN 0.329 nan 8.250 nan 0.000 0.458 168 c N 1.329 120.067 118.600 0.231 0.000 2.413 168 c HA -0.104 4.465 4.570 -0.001 0.000 0.278 168 c C 2.163 176.364 174.090 0.184 0.000 1.224 168 c CA 1.467 57.937 56.329 0.235 0.000 1.732 168 c CB -0.943 41.668 42.510 0.169 0.000 2.050 168 c HN 0.577 nan 8.230 nan 0.000 0.463 169 S N 2.139 117.889 115.700 0.084 0.000 3.544 169 S HA 0.081 4.550 4.470 -0.001 0.000 0.227 169 S C 1.206 175.801 174.600 -0.008 0.000 1.387 169 S CA 0.951 59.180 58.200 0.048 0.000 1.182 169 S CB -0.853 62.347 63.200 0.001 0.000 1.243 169 S HN 0.834 nan 8.310 nan 0.000 0.467 170 E N -0.777 119.386 120.200 -0.062 0.000 3.578 170 E HA -0.359 3.990 4.350 -0.001 0.000 0.244 170 E C 0.610 177.145 176.600 -0.108 0.000 0.965 170 E CA 2.251 58.587 56.400 -0.106 0.000 1.198 170 E CB -2.118 27.494 29.700 -0.145 0.000 1.408 170 E HN 0.600 nan 8.360 nan 0.000 0.352 171 V N -0.498 119.373 119.914 -0.071 0.000 4.182 171 V HA 0.030 4.149 4.120 -0.001 0.000 0.169 171 V C 1.734 177.706 176.094 -0.203 0.000 1.250 171 V CA 1.078 63.309 62.300 -0.115 0.000 1.451 171 V CB -0.740 31.123 31.823 0.068 0.000 1.621 171 V HN 0.118 nan 8.190 nan 0.000 0.423 172 Y N 0.694 121.050 120.300 0.093 0.000 2.478 172 Y HA 0.485 5.034 4.550 -0.001 0.000 0.261 172 Y C 1.461 177.433 175.900 0.121 0.000 1.127 172 Y CA 0.495 58.672 58.100 0.128 0.000 1.288 172 Y CB -0.157 38.384 38.460 0.135 0.000 1.084 172 Y HN 0.730 nan 8.280 nan 0.000 0.530 173 G N 0.944 109.849 108.800 0.175 0.000 2.601 173 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.261 173 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.261 173 G C 1.118 176.088 174.900 0.116 0.000 1.289 173 G CA 0.018 45.183 45.100 0.108 0.000 0.920 173 G HN 0.592 nan 8.290 nan 0.000 0.571 174 A N -0.831 122.035 122.820 0.078 0.000 2.248 174 A HA 0.210 4.529 4.320 -0.001 0.000 0.210 174 A C 1.810 179.440 177.584 0.077 0.000 1.174 174 A CA 2.043 54.117 52.037 0.062 0.000 0.750 174 A CB -0.363 18.658 19.000 0.035 0.000 0.780 174 A HN 0.588 nan 8.150 nan 0.000 0.478 175 D N -0.019 120.456 120.400 0.126 0.000 2.264 175 D HA -0.026 4.613 4.640 -0.001 0.000 0.208 175 D C 0.551 176.959 176.300 0.179 0.000 0.966 175 D CA 0.462 54.537 54.000 0.125 0.000 0.864 175 D CB -0.081 40.837 40.800 0.195 0.000 0.933 175 D HN 0.260 nan 8.370 nan 0.000 0.499 176 I N 1.462 122.155 120.570 0.205 0.000 2.517 176 I HA -0.012 4.158 4.170 -0.001 0.000 0.285 176 I C 0.945 177.114 176.117 0.087 0.000 1.106 176 I CA -0.037 61.363 61.300 0.167 0.000 1.402 176 I CB 0.120 38.199 38.000 0.131 0.000 1.399 176 I HN -0.168 nan 8.210 nan 0.000 0.535 177 S N 9.407 125.146 115.700 0.065 0.000 2.654 177 S HA 0.512 4.981 4.470 -0.001 0.000 0.283 177 S C -1.532 173.056 174.600 -0.020 0.000 1.180 177 S CA -1.357 56.846 58.200 0.005 0.000 1.021 177 S CB 1.592 64.771 63.200 -0.035 0.000 1.018 177 S HN 0.480 nan 8.310 nan 0.000 0.532 178 P HA -0.011 nan 4.420 nan 0.000 0.234 178 P C -0.043 177.188 177.300 -0.115 0.000 1.162 178 P CA 0.720 63.783 63.100 -0.062 0.000 0.759 178 P CB -0.229 31.438 31.700 -0.055 0.000 0.813 179 N N -0.896 117.722 118.700 -0.138 0.000 2.238 179 N HA 0.214 4.953 4.740 -0.001 0.000 0.222 179 N C 0.707 176.179 175.510 -0.063 0.000 1.133 179 N CA 0.224 53.175 53.050 -0.166 0.000 0.854 179 N CB 0.441 38.746 38.487 -0.303 0.000 1.041 179 N HN 0.297 nan 8.380 nan 0.000 0.510 180 M N 0.235 119.812 119.600 -0.040 0.000 2.792 180 M HA 0.611 5.090 4.480 -0.001 0.000 0.290 180 M C -1.184 175.094 176.300 -0.038 0.000 1.155 180 M CA -1.027 54.270 55.300 -0.005 0.000 0.781 180 M CB 2.160 34.790 32.600 0.050 0.000 1.741 180 M HN -0.084 nan 8.290 nan 0.000 0.473 181 L N -2.009 119.190 121.223 -0.039 0.000 2.940 181 L HA 0.536 4.875 4.340 -0.001 0.000 0.247 181 L C -1.877 174.995 176.870 0.003 0.000 0.970 181 L CA -0.925 53.904 54.840 -0.017 0.000 1.003 181 L CB 0.846 42.887 42.059 -0.029 0.000 1.552 181 L HN 0.728 nan 8.230 nan 0.000 0.432 182 c N 1.852 120.463 118.600 0.019 0.000 2.351 182 c HA 1.003 5.573 4.570 -0.001 0.000 0.359 182 c C 0.583 174.708 174.090 0.058 0.000 1.193 182 c CA 0.429 56.770 56.329 0.020 0.000 2.270 182 c CB 0.981 43.508 42.510 0.029 0.000 2.369 182 c HN 1.193 nan 8.230 nan 0.000 0.553 183 A N 2.033 124.899 122.820 0.077 0.000 2.626 183 A HA 0.582 4.901 4.320 -0.001 0.000 0.293 183 A C -1.293 176.244 177.584 -0.079 0.000 1.111 183 A CA -0.445 51.568 52.037 -0.039 0.000 0.874 183 A CB -0.053 18.843 19.000 -0.174 0.000 1.451 183 A HN 0.748 nan 8.150 nan 0.000 0.396 184 Y N 0.465 120.643 120.300 -0.204 0.000 2.307 184 Y HA 0.502 5.051 4.550 -0.002 0.000 0.324 184 Y C 0.963 176.688 175.900 -0.292 0.000 1.238 184 Y CA -0.244 57.735 58.100 -0.201 0.000 1.280 184 Y CB 0.629 39.054 38.460 -0.059 0.000 1.248 184 Y HN 0.621 nan 8.280 nan 0.000 0.508 185 F N -0.405 119.627 119.950 0.137 0.000 2.473 185 F HA -0.039 4.487 4.527 -0.001 0.000 0.294 185 F C 0.818 176.579 175.800 -0.066 0.000 1.103 185 F CA 0.109 58.121 58.000 0.021 0.000 1.442 185 F CB 0.185 39.193 39.000 0.012 0.000 1.097 185 F HN 0.460 nan 8.300 nan 0.000 0.547 186 D N 0.921 121.410 120.400 0.149 0.000 2.522 186 D HA 0.064 4.703 4.640 -0.001 0.000 0.218 186 D C -0.148 176.154 176.300 0.004 0.000 1.149 186 D CA -0.231 53.785 54.000 0.026 0.000 0.981 186 D CB -0.381 40.431 40.800 0.020 0.000 1.041 186 D HN -0.003 nan 8.370 nan 0.000 0.518 187 C N 2.399 121.698 119.300 -0.003 0.000 0.595 187 C HA -0.117 4.343 4.460 -0.001 0.000 0.547 187 C C 1.344 176.323 174.990 -0.019 0.000 1.168 187 C CA 0.252 59.269 59.018 -0.001 0.000 2.063 187 C CB -2.304 25.431 27.740 -0.009 0.000 3.578 187 C HN 0.684 nan 8.230 nan 0.000 0.514 188 S N 1.800 117.547 115.700 0.078 0.000 2.531 188 S HA 0.534 5.003 4.470 -0.001 0.000 0.279 188 S C -0.589 174.107 174.600 0.160 0.000 1.305 188 S CA -0.307 57.965 58.200 0.119 0.000 1.058 188 S CB 1.410 64.688 63.200 0.130 0.000 0.899 188 S HN 0.829 nan 8.310 nan 0.000 0.493 189 D N 0.332 120.791 120.400 0.099 0.000 2.654 189 D HA 0.529 5.168 4.640 -0.001 0.000 0.231 189 D C -0.852 175.493 176.300 0.074 0.000 1.239 189 D CA -0.330 53.722 54.000 0.087 0.000 0.790 189 D CB 1.800 42.636 40.800 0.061 0.000 1.480 189 D HN 0.816 nan 8.370 nan 0.000 0.442 190 A N 1.141 124.012 122.820 0.085 0.000 2.450 190 A HA 0.509 4.828 4.320 -0.001 0.000 0.255 190 A C 0.241 177.848 177.584 0.038 0.000 1.096 190 A CA -0.219 51.864 52.037 0.076 0.000 0.778 190 A CB 0.135 19.205 19.000 0.116 0.000 1.031 190 A HN 0.608 nan 8.150 nan 0.000 0.494 191 c N 1.020 119.653 118.600 0.055 0.000 3.017 191 c HA 0.598 5.167 4.570 -0.001 0.000 0.380 191 c C 0.111 174.211 174.090 0.017 0.000 1.583 191 c CA -0.491 55.858 56.329 0.034 0.000 1.616 191 c CB 1.263 43.811 42.510 0.063 0.000 2.145 191 c HN 0.957 nan 8.230 nan 0.000 0.466 192 Q N 0.474 120.217 119.800 -0.095 0.000 2.255 192 Q HA 0.416 4.755 4.340 -0.001 0.000 0.280 192 Q C 0.721 176.676 176.000 -0.076 0.000 1.068 192 Q CA 1.851 57.544 55.803 -0.184 0.000 0.911 192 Q CB 0.309 28.765 28.738 -0.471 0.000 1.157 192 Q HN 1.251 nan 8.270 nan 0.000 0.380 193 G N 2.876 111.773 108.800 0.162 0.000 2.154 193 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.186 193 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.186 193 G C 0.082 175.255 174.900 0.455 0.000 1.000 193 G CA 0.004 45.372 45.100 0.447 0.000 0.664 193 G HN 0.640 nan 8.290 nan 0.000 0.513 194 D N 0.162 120.731 120.400 0.281 0.000 2.489 194 D HA 0.157 4.796 4.640 -0.001 0.000 0.231 194 D C 1.115 177.519 176.300 0.173 0.000 1.114 194 D CA 0.446 54.584 54.000 0.231 0.000 0.842 194 D CB 0.305 41.199 40.800 0.157 0.000 1.133 194 D HN 0.268 nan 8.370 nan 0.000 0.506 195 S N 0.263 116.058 115.700 0.159 0.000 2.642 195 S HA 0.240 4.710 4.470 -0.001 0.000 0.308 195 S C 1.514 176.135 174.600 0.035 0.000 1.255 195 S CA 1.090 59.367 58.200 0.127 0.000 1.057 195 S CB 0.465 63.764 63.200 0.165 0.000 0.785 195 S HN 0.507 nan 8.310 nan 0.000 0.500 196 G N 2.342 111.164 108.800 0.038 0.000 2.159 196 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.256 196 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.256 196 G C 0.338 175.275 174.900 0.063 0.000 0.977 196 G CA -0.123 44.987 45.100 0.016 0.000 0.652 196 G HN 1.156 nan 8.290 nan 0.000 0.531 197 G N 0.398 109.257 108.800 0.099 0.000 2.444 197 G HA2 0.634 4.593 3.960 -0.001 0.000 0.268 197 G HA3 0.634 4.593 3.960 -0.001 0.000 0.268 197 G C -2.003 172.962 174.900 0.109 0.000 1.203 197 G CA -0.662 44.503 45.100 0.109 0.000 0.835 197 G HN 0.242 nan 8.290 nan 0.000 0.543 198 P HA 0.158 nan 4.420 nan 0.000 0.281 198 P C -0.460 176.843 177.300 0.004 0.000 1.252 198 P CA -0.574 62.562 63.100 0.060 0.000 0.778 198 P CB 1.733 33.492 31.700 0.098 0.000 0.895 199 L N 3.351 124.540 121.223 -0.058 0.000 2.475 199 L HA 0.524 4.863 4.340 -0.001 0.000 0.253 199 L C 0.034 176.837 176.870 -0.111 0.000 1.137 199 L CA -0.730 54.003 54.840 -0.178 0.000 1.058 199 L CB -0.619 41.179 42.059 -0.436 0.000 1.382 199 L HN 0.347 nan 8.230 nan 0.000 0.416 200 A N 3.022 125.796 122.820 -0.075 0.000 2.425 200 A HA 0.516 4.835 4.320 -0.001 0.000 0.249 200 A C -0.116 177.385 177.584 -0.138 0.000 1.084 200 A CA -0.195 51.782 52.037 -0.099 0.000 0.781 200 A CB -0.003 18.968 19.000 -0.049 0.000 1.019 200 A HN 0.732 nan 8.150 nan 0.000 0.490 201 c N 1.001 119.457 118.600 -0.240 0.000 2.707 201 c HA 0.680 5.250 4.570 -0.001 0.000 0.313 201 c C 0.129 174.046 174.090 -0.287 0.000 1.209 201 c CA -0.553 55.514 56.329 -0.438 0.000 1.635 201 c CB 1.452 43.248 42.510 -1.190 0.000 2.206 201 c HN 0.970 nan 8.230 nan 0.000 0.485 202 E N 1.516 121.652 120.200 -0.106 0.000 2.166 202 E HA 0.510 4.859 4.350 -0.001 0.000 0.275 202 E C -0.876 175.865 176.600 0.235 0.000 0.941 202 E CA -0.316 56.143 56.400 0.099 0.000 0.784 202 E CB 0.826 30.584 29.700 0.096 0.000 1.115 202 E HN 0.582 nan 8.360 nan 0.000 0.399 203 K N 3.520 124.095 120.400 0.292 0.000 2.507 203 K HA 0.272 4.591 4.320 -0.001 0.000 0.251 203 K C -1.092 175.624 176.600 0.194 0.000 0.943 203 K CA -0.666 55.773 56.287 0.254 0.000 0.794 203 K CB 0.845 33.468 32.500 0.205 0.000 1.188 203 K HN 0.607 nan 8.250 nan 0.000 0.428 204 N N 2.536 121.316 118.700 0.133 0.000 2.705 204 N HA -0.200 4.539 4.740 -0.001 0.000 0.255 204 N C 0.380 175.954 175.510 0.106 0.000 1.008 204 N CA 1.525 54.635 53.050 0.101 0.000 0.742 204 N CB -1.270 37.268 38.487 0.085 0.000 0.906 204 N HN 1.034 nan 8.380 nan 0.000 0.541 205 G N -2.616 106.245 108.800 0.100 0.000 2.212 205 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.267 205 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.267 205 G C -0.020 174.939 174.900 0.098 0.000 1.002 205 G CA 0.560 45.712 45.100 0.086 0.000 0.729 205 G HN 0.617 nan 8.290 nan 0.000 0.517 206 V N 0.242 120.240 119.914 0.141 0.000 2.487 206 V HA 0.774 4.893 4.120 -0.001 0.000 0.298 206 V C 0.584 176.736 176.094 0.096 0.000 1.028 206 V CA -0.582 61.779 62.300 0.103 0.000 0.860 206 V CB 1.664 33.576 31.823 0.149 0.000 0.991 206 V HN 1.001 nan 8.190 nan 0.000 0.427 207 A N 4.897 127.653 122.820 -0.105 0.000 2.362 207 A HA 0.696 5.015 4.320 -0.001 0.000 0.276 207 A C -1.077 176.243 177.584 -0.439 0.000 1.153 207 A CA 0.011 51.924 52.037 -0.206 0.000 0.813 207 A CB -0.045 18.751 19.000 -0.340 0.000 1.081 207 A HN 0.712 nan 8.150 nan 0.000 0.507 208 Y N 1.488 121.682 120.300 -0.176 0.000 2.364 208 Y HA 0.386 4.935 4.550 -0.001 0.000 0.340 208 Y C 0.153 175.991 175.900 -0.104 0.000 0.975 208 Y CA -0.855 57.191 58.100 -0.091 0.000 1.089 208 Y CB 1.888 40.419 38.460 0.118 0.000 1.192 208 Y HN 0.585 nan 8.280 nan 0.000 0.454 209 L N 4.660 125.877 121.223 -0.010 0.000 2.451 209 L HA 0.016 4.355 4.340 -0.001 0.000 0.272 209 L C 0.176 177.129 176.870 0.139 0.000 1.258 209 L CA 0.554 55.389 54.840 -0.007 0.000 1.132 209 L CB -0.994 41.035 42.059 -0.051 0.000 1.361 209 L HN 0.755 nan 8.230 nan 0.000 0.438 210 Y N 3.242 123.537 120.300 -0.008 0.000 2.314 210 Y HA 0.389 4.938 4.550 -0.001 0.000 0.294 210 Y C 1.223 177.129 175.900 0.010 0.000 1.119 210 Y CA 0.488 58.609 58.100 0.036 0.000 1.179 210 Y CB 0.322 38.773 38.460 -0.015 0.000 1.025 210 Y HN 0.478 nan 8.280 nan 0.000 0.541 211 G N -0.421 108.343 108.800 -0.059 0.000 2.658 211 G HA2 0.570 4.529 3.960 -0.001 0.000 0.292 211 G HA3 0.570 4.529 3.960 -0.001 0.000 0.292 211 G C -1.826 173.090 174.900 0.027 0.000 1.320 211 G CA -0.821 44.233 45.100 -0.077 0.000 0.933 211 G HN 0.006 nan 8.290 nan 0.000 0.476 212 I N 0.481 121.123 120.570 0.121 0.000 2.465 212 I HA 0.311 4.481 4.170 -0.001 0.000 0.291 212 I C -0.205 176.085 176.117 0.288 0.000 1.014 212 I CA -0.741 60.652 61.300 0.155 0.000 1.093 212 I CB 2.379 40.425 38.000 0.077 0.000 1.267 212 I HN 0.264 nan 8.210 nan 0.000 0.431 213 I N 4.683 125.442 120.570 0.314 0.000 2.752 213 I HA -0.109 4.060 4.170 -0.001 0.000 0.286 213 I C 1.090 177.255 176.117 0.080 0.000 1.180 213 I CA 1.013 62.439 61.300 0.209 0.000 1.404 213 I CB 0.570 38.692 38.000 0.203 0.000 1.389 213 I HN 0.734 nan 8.210 nan 0.000 0.549 214 S N 7.341 122.991 115.700 -0.083 0.000 3.429 214 S HA 0.301 4.770 4.470 -0.001 0.000 0.237 214 S C -0.646 174.024 174.600 0.116 0.000 1.037 214 S CA -0.327 57.939 58.200 0.110 0.000 0.806 214 S CB 0.561 63.851 63.200 0.150 0.000 0.882 214 S HN 0.713 nan 8.310 nan 0.000 0.556 215 W N 0.092 121.222 121.300 -0.283 0.000 3.059 215 W HA 0.604 5.263 4.660 -0.002 0.000 0.329 215 W C -0.691 175.660 176.519 -0.279 0.000 1.246 215 W CA -0.495 56.694 57.345 -0.260 0.000 1.190 215 W CB 0.299 29.611 29.460 -0.246 0.000 1.423 215 W HN 0.636 nan 8.180 nan 0.000 0.571 216 G N 0.853 109.657 108.800 0.006 0.000 2.355 216 G HA2 0.310 4.269 3.960 -0.001 0.000 0.296 216 G HA3 0.310 4.269 3.960 -0.001 0.000 0.296 216 G C -2.183 172.829 174.900 0.186 0.000 1.507 216 G CA -0.737 44.325 45.100 -0.063 0.000 0.823 216 G HN 0.616 nan 8.290 nan 0.000 0.569 220 c N 1.320 119.941 118.600 0.034 0.000 2.778 220 c HA 0.775 5.344 4.570 -0.001 0.000 0.252 220 c C 0.237 174.346 174.090 0.032 0.000 1.693 220 c CA -0.287 56.059 56.329 0.028 0.000 1.724 220 c CB -1.751 40.778 42.510 0.031 0.000 3.153 220 c HN 0.853 nan 8.230 nan 0.000 0.493 221 R N -1.426 119.092 120.500 0.031 0.000 3.570 221 R HA 0.287 4.626 4.340 -0.001 0.000 0.270 221 R C -1.295 175.023 176.300 0.030 0.000 0.980 221 R CA -1.034 55.084 56.100 0.032 0.000 0.944 221 R CB -0.138 30.187 30.300 0.042 0.000 1.278 221 R HN -0.012 nan 8.270 nan 0.000 0.549 222 L N 3.772 125.004 121.223 0.014 0.000 2.693 222 L HA -0.065 4.274 4.340 -0.001 0.000 0.292 222 L C 0.459 177.358 176.870 0.047 0.000 1.243 222 L CA 1.718 56.525 54.840 -0.055 0.000 0.903 222 L CB -0.486 41.540 42.059 -0.055 0.000 1.160 222 L HN 0.816 nan 8.230 nan 0.000 0.496 223 H N 1.859 121.023 119.070 0.157 0.000 3.395 223 H HA -0.136 4.420 4.556 0.000 0.000 0.222 223 H C -0.369 175.042 175.328 0.139 0.000 1.099 223 H CA 1.110 57.292 56.048 0.224 0.000 1.182 223 H CB -0.941 28.867 29.762 0.077 0.000 1.188 223 H HN 0.529 nan 8.280 nan 0.000 0.317 224 K N 0.923 121.388 120.400 0.109 0.000 2.624 224 K HA 0.306 4.626 4.320 -0.001 0.000 0.200 224 K C -2.475 174.112 176.600 -0.021 0.000 1.036 224 K CA -1.441 54.839 56.287 -0.012 0.000 1.029 224 K CB 2.418 34.919 32.500 0.002 0.000 1.317 224 K HN 0.131 nan 8.250 nan 0.000 0.555 225 P HA 0.114 nan 4.420 nan 0.000 0.276 225 P C 0.409 177.681 177.300 -0.047 0.000 1.244 225 P CA -0.226 62.785 63.100 -0.148 0.000 0.801 225 P CB 0.905 32.373 31.700 -0.387 0.000 1.006 226 G N 0.199 108.935 108.800 -0.107 0.000 2.544 226 G HA2 0.411 4.370 3.960 -0.001 0.000 0.242 226 G HA3 0.411 4.370 3.960 -0.001 0.000 0.242 226 G C -0.533 174.031 174.900 -0.559 0.000 1.247 226 G CA -0.360 44.527 45.100 -0.354 0.000 0.840 226 G HN 0.350 nan 8.290 nan 0.000 0.578 227 V N 1.236 120.530 119.914 -1.034 0.000 2.513 227 V HA 0.522 4.641 4.120 -0.001 0.000 0.299 227 V C -0.974 174.540 176.094 -0.967 0.000 1.035 227 V CA -0.793 60.879 62.300 -1.046 0.000 0.889 227 V CB 0.988 31.744 31.823 -1.779 0.000 0.988 227 V HN 0.633 nan 8.190 nan 0.000 0.440 228 Y N 0.338 120.456 120.300 -0.302 0.000 2.536 228 Y HA 0.521 5.071 4.550 -0.001 0.000 0.347 228 Y C 0.805 176.647 175.900 -0.096 0.000 1.000 228 Y CA -0.889 57.120 58.100 -0.150 0.000 1.051 228 Y CB 1.849 40.235 38.460 -0.123 0.000 1.259 228 Y HN 0.552 nan 8.280 nan 0.000 0.468 229 T N 2.418 117.037 114.554 0.108 0.000 2.916 229 T HA 0.084 4.433 4.350 -0.001 0.000 0.303 229 T C 0.296 175.008 174.700 0.019 0.000 1.025 229 T CA -0.297 61.843 62.100 0.066 0.000 1.142 229 T CB 0.098 68.989 68.868 0.039 0.000 0.947 229 T HN 0.419 nan 8.240 nan 0.000 0.544 230 R N 3.669 124.168 120.500 -0.003 0.000 2.608 230 R HA 0.232 4.571 4.340 -0.001 0.000 0.277 230 R C 0.926 177.197 176.300 -0.048 0.000 1.341 230 R CA -0.260 55.762 56.100 -0.130 0.000 1.199 230 R CB -0.401 29.796 30.300 -0.172 0.000 1.156 230 R HN 0.518 nan 8.270 nan 0.000 0.558 231 V N 3.404 123.305 119.914 -0.021 0.000 2.407 231 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 231 V C 2.447 178.575 176.094 0.057 0.000 1.055 231 V CA 1.950 64.326 62.300 0.126 0.000 1.049 231 V CB -0.652 31.218 31.823 0.079 0.000 0.662 231 V HN 0.861 nan 8.190 nan 0.000 0.455 232 A N 1.100 123.887 122.820 -0.054 0.000 1.929 232 A HA -0.366 3.954 4.320 -0.001 0.000 0.221 232 A C 2.028 179.562 177.584 -0.083 0.000 1.211 232 A CA 2.631 54.649 52.037 -0.030 0.000 0.657 232 A CB -0.902 18.071 19.000 -0.045 0.000 0.827 232 A HN 0.604 nan 8.150 nan 0.000 0.462 233 N N -1.573 116.987 118.700 -0.233 0.000 2.272 233 N HA -0.144 4.595 4.740 -0.001 0.000 0.185 233 N C 1.072 176.330 175.510 -0.420 0.000 1.014 233 N CA 1.623 54.427 53.050 -0.411 0.000 0.870 233 N CB -0.462 37.596 38.487 -0.716 0.000 0.975 233 N HN 0.728 nan 8.380 nan 0.000 0.433 234 Y N -0.566 119.719 120.300 -0.024 0.000 2.458 234 Y HA 0.211 4.760 4.550 -0.002 0.000 0.254 234 Y C 2.064 178.060 175.900 0.161 0.000 1.120 234 Y CA -0.330 57.795 58.100 0.042 0.000 1.282 234 Y CB -0.175 38.235 38.460 -0.083 0.000 1.109 234 Y HN -0.225 nan 8.280 nan 0.000 0.526 235 V N 0.394 120.435 119.914 0.212 0.000 2.250 235 V HA -0.376 3.744 4.120 -0.001 0.000 0.253 235 V C 1.852 178.046 176.094 0.166 0.000 1.065 235 V CA 2.413 64.816 62.300 0.171 0.000 1.039 235 V CB -0.395 31.494 31.823 0.110 0.000 0.647 235 V HN 0.326 nan 8.190 nan 0.000 0.446 236 D N -1.916 118.576 120.400 0.153 0.000 2.219 236 D HA -0.171 4.468 4.640 -0.001 0.000 0.205 236 D C 1.674 178.065 176.300 0.152 0.000 0.970 236 D CA 0.993 55.062 54.000 0.116 0.000 0.851 236 D CB -0.234 40.618 40.800 0.087 0.000 0.943 236 D HN 0.709 nan 8.370 nan 0.000 0.488 237 W N 1.118 122.469 121.300 0.085 0.000 2.388 237 W HA -0.078 4.582 4.660 -0.000 0.000 0.294 237 W C 1.888 178.420 176.519 0.022 0.000 1.212 237 W CA 0.995 58.404 57.345 0.106 0.000 1.271 237 W CB -0.158 29.486 29.460 0.307 0.000 1.126 237 W HN -0.126 nan 8.180 nan 0.000 0.535 238 I N 0.901 121.669 120.570 0.330 0.000 2.133 238 I HA -0.350 3.819 4.170 -0.001 0.000 0.238 238 I C 2.242 178.216 176.117 -0.238 0.000 1.074 238 I CA 1.426 62.753 61.300 0.045 0.000 1.342 238 I CB -1.035 37.059 38.000 0.157 0.000 1.053 238 I HN -0.047 nan 8.210 nan 0.000 0.404 239 N N 1.027 119.653 118.700 -0.122 0.000 2.247 239 N HA -0.227 4.512 4.740 -0.001 0.000 0.189 239 N C 1.307 176.672 175.510 -0.241 0.000 1.009 239 N CA 1.629 54.580 53.050 -0.165 0.000 0.872 239 N CB -0.477 37.971 38.487 -0.065 0.000 0.980 239 N HN 0.394 nan 8.380 nan 0.000 0.436 240 D N -0.396 119.840 120.400 -0.274 0.000 2.224 240 D HA -0.014 4.625 4.640 -0.001 0.000 0.205 240 D C 1.829 177.894 176.300 -0.391 0.000 0.965 240 D CA 0.646 54.467 54.000 -0.299 0.000 0.852 240 D CB 0.144 40.766 40.800 -0.296 0.000 0.947 240 D HN 0.079 nan 8.370 nan 0.000 0.494 241 R N -0.233 119.934 120.500 -0.554 0.000 2.173 241 R HA 0.270 4.610 4.340 -0.001 0.000 0.208 241 R C 0.353 176.226 176.300 -0.711 0.000 1.035 241 R CA 0.257 55.975 56.100 -0.638 0.000 1.004 241 R CB 0.223 30.023 30.300 -0.833 0.000 0.917 241 R HN 0.151 nan 8.270 nan 0.000 0.462 242 I N 1.848 121.956 120.570 -0.770 0.000 2.241 242 I HA 0.212 4.381 4.170 -0.001 0.000 0.294 242 I C -0.171 175.712 176.117 -0.390 0.000 1.145 242 I CA -0.520 60.345 61.300 -0.725 0.000 1.261 242 I CB 0.004 37.481 38.000 -0.870 0.000 1.475 242 I HN 0.105 nan 8.210 nan 0.000 0.533 243 R N 0.000 120.353 120.500 -0.246 0.000 2.786 243 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 243 R CA 0.000 56.015 56.100 -0.142 0.000 0.921 243 R CB 0.000 30.241 30.300 -0.099 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535