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 1tzf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASKAVILAG GLGXXXXXXX XVKPKPMVEI GGKPILWHIM KMYSVHGIKD DATA SEQUENCE FIICCGYKGY VIKEYFANYF LHMSDVTFHM AENRMEVHHK RVEPWNVTLV DATA SEQUENCE DTGDSSMTGG RLKRVAEYVK DDEAFLFTYG DGVADLDIKA TIDFHKAHGK DATA SEQUENCE KATLTATFPP GRFGALDIQA GQVRSFQEKP KGDGAMINGG FFVLNPSVID DATA SEQUENCE LIDNDATTWE QEPLMTLAQQ GELMAFEHPG FWQPMDTLRD KVYLEGLWEK DATA SEQUENCE GKAPWKTWE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 A N 1.455 124.314 122.820 0.066 0.000 2.450 2 A HA 0.480 4.812 4.320 0.019 0.000 0.255 2 A C 0.452 178.051 177.584 0.025 0.000 1.096 2 A CA 0.672 52.746 52.037 0.062 0.000 0.778 2 A CB -0.280 18.756 19.000 0.061 0.000 1.031 2 A HN 0.743 nan 8.150 nan 0.000 0.494 3 S N 0.770 116.466 115.700 -0.005 0.000 2.911 3 S HA 0.280 4.761 4.470 0.019 0.000 0.261 3 S C -0.085 174.421 174.600 -0.156 0.000 1.021 3 S CA -0.446 57.716 58.200 -0.062 0.000 1.222 3 S CB -0.123 63.050 63.200 -0.044 0.000 1.171 3 S HN 0.664 nan 8.310 nan 0.000 0.669 4 K N 1.275 121.593 120.400 -0.138 0.000 2.371 4 K HA 0.808 5.140 4.320 0.019 0.000 0.251 4 K C -1.256 175.197 176.600 -0.245 0.000 0.934 4 K CA -0.636 55.508 56.287 -0.238 0.000 0.798 4 K CB 2.259 34.665 32.500 -0.157 0.000 1.204 4 K HN 0.196 nan 8.250 nan 0.000 0.427 5 A N 2.168 124.720 122.820 -0.447 0.000 2.287 5 A HA 0.519 4.851 4.320 0.019 0.000 0.317 5 A C -0.644 176.829 177.584 -0.184 0.000 1.220 5 A CA -0.712 51.061 52.037 -0.440 0.000 0.835 5 A CB 0.817 19.155 19.000 -1.103 0.000 1.180 5 A HN 0.422 nan 8.150 nan 0.000 0.500 6 V N 4.351 124.260 119.914 -0.008 0.000 2.383 6 V HA 0.390 4.522 4.120 0.019 0.000 0.275 6 V C -0.192 175.968 176.094 0.109 0.000 1.036 6 V CA 0.017 62.368 62.300 0.084 0.000 0.889 6 V CB 0.764 32.701 31.823 0.190 0.000 0.985 6 V HN 0.717 nan 8.190 nan 0.000 0.459 7 I N 5.523 126.106 120.570 0.023 0.000 2.465 7 I HA 0.430 4.612 4.170 0.019 0.000 0.291 7 I C -0.462 175.641 176.117 -0.024 0.000 1.014 7 I CA -0.622 60.656 61.300 -0.036 0.000 1.093 7 I CB 2.031 40.012 38.000 -0.032 0.000 1.267 7 I HN 0.354 nan 8.210 nan 0.000 0.431 8 L N 5.700 126.877 121.223 -0.077 0.000 2.313 8 L HA 0.483 4.835 4.340 0.019 0.000 0.282 8 L C 0.723 177.597 176.870 0.007 0.000 1.092 8 L CA 0.107 54.937 54.840 -0.016 0.000 0.831 8 L CB 1.045 43.083 42.059 -0.034 0.000 1.159 8 L HN 0.830 nan 8.230 nan 0.000 0.442 9 A N 2.678 125.513 122.820 0.025 0.000 2.569 9 A HA 0.517 4.849 4.320 0.019 0.000 0.284 9 A C 0.482 178.091 177.584 0.043 0.000 0.948 9 A CA 0.154 52.206 52.037 0.026 0.000 1.007 9 A CB 0.188 19.197 19.000 0.015 0.000 1.232 9 A HN 0.747 nan 8.150 nan 0.000 0.530 10 G N -1.235 107.600 108.800 0.060 0.000 2.641 10 G HA2 0.695 4.667 3.960 0.019 0.000 0.239 10 G HA3 0.695 4.667 3.960 0.019 0.000 0.239 10 G C 0.707 175.659 174.900 0.087 0.000 1.402 10 G CA -0.119 45.029 45.100 0.080 0.000 1.046 10 G HN 1.701 nan 8.290 nan 0.000 0.565 11 G N -1.694 107.164 108.800 0.097 0.000 2.508 11 G HA2 -0.130 3.842 3.960 0.019 0.000 0.220 11 G HA3 -0.130 3.842 3.960 0.019 0.000 0.220 11 G C 0.052 175.012 174.900 0.101 0.000 1.287 11 G CA -0.303 44.847 45.100 0.084 0.000 0.916 11 G HN 0.829 nan 8.290 nan 0.000 0.574 12 L N 1.434 122.702 121.223 0.074 0.000 2.499 12 L HA 0.454 4.805 4.340 0.019 0.000 0.281 12 L C 1.410 178.358 176.870 0.130 0.000 1.234 12 L CA 1.528 56.411 54.840 0.073 0.000 0.839 12 L CB 0.078 42.161 42.059 0.041 0.000 1.104 12 L HN 1.896 nan 8.230 nan 0.000 0.500 23 K N 0.538 120.922 120.400 -0.026 0.000 2.509 23 K HA 0.869 5.201 4.320 0.019 0.000 0.266 23 K C -3.295 173.284 176.600 -0.035 0.000 0.987 23 K CA -1.911 54.344 56.287 -0.053 0.000 0.868 23 K CB 2.274 34.739 32.500 -0.059 0.000 1.421 23 K HN 0.468 nan 8.250 nan 0.000 0.444 24 P HA 0.028 nan 4.420 nan 0.000 0.269 24 P C 0.132 177.415 177.300 -0.029 0.000 1.209 24 P CA -0.317 62.772 63.100 -0.020 0.000 0.776 24 P CB 0.896 32.584 31.700 -0.021 0.000 0.876 25 K N 3.035 123.429 120.400 -0.010 0.000 2.089 25 K HA -0.171 4.161 4.320 0.019 0.000 0.210 25 K C -0.880 175.691 176.600 -0.048 0.000 1.048 25 K CA 2.038 58.310 56.287 -0.024 0.000 0.926 25 K CB -1.348 31.146 32.500 -0.010 0.000 0.714 25 K HN 0.418 nan 8.250 nan 0.000 0.448 26 P HA -0.087 nan 4.420 nan 0.000 0.230 26 P C 0.891 178.132 177.300 -0.098 0.000 1.158 26 P CA 0.911 63.978 63.100 -0.056 0.000 0.769 26 P CB 0.098 31.781 31.700 -0.029 0.000 0.807 27 M N -1.539 117.990 119.600 -0.119 0.000 2.506 27 M HA 0.030 4.522 4.480 0.019 0.000 0.260 27 M C 0.498 176.699 176.300 -0.165 0.000 1.104 27 M CA -0.052 55.135 55.300 -0.188 0.000 1.112 27 M CB -0.922 31.570 32.600 -0.179 0.000 1.401 27 M HN -0.277 nan 8.290 nan 0.000 0.473 28 V N 2.233 122.076 119.914 -0.118 0.000 2.694 28 V HA -0.121 4.011 4.120 0.019 0.000 0.306 28 V C 0.648 176.668 176.094 -0.124 0.000 1.054 28 V CA 0.181 62.417 62.300 -0.106 0.000 1.161 28 V CB -0.195 31.576 31.823 -0.087 0.000 0.916 28 V HN 0.361 nan 8.190 nan 0.000 0.490 29 E N 4.399 124.529 120.200 -0.116 0.000 2.254 29 E HA 0.747 5.109 4.350 0.019 0.000 0.261 29 E C -1.003 175.515 176.600 -0.137 0.000 1.051 29 E CA -0.763 55.564 56.400 -0.122 0.000 0.902 29 E CB 2.043 31.678 29.700 -0.109 0.000 1.168 29 E HN 0.503 nan 8.360 nan 0.000 0.423 30 I N 0.469 120.938 120.570 -0.169 0.000 2.571 30 I HA 0.298 4.480 4.170 0.019 0.000 0.286 30 I C 0.298 176.243 176.117 -0.288 0.000 1.134 30 I CA -0.309 60.842 61.300 -0.248 0.000 1.052 30 I CB 2.019 39.716 38.000 -0.504 0.000 1.237 30 I HN 0.781 nan 8.210 nan 0.000 0.435 31 G N 4.027 112.711 108.800 -0.193 0.000 2.249 31 G HA2 -0.060 3.911 3.960 0.019 0.000 0.273 31 G HA3 -0.060 3.911 3.960 0.019 0.000 0.273 31 G C 0.996 175.877 174.900 -0.032 0.000 1.036 31 G CA 0.520 45.567 45.100 -0.088 0.000 0.824 31 G HN 1.734 nan 8.290 nan 0.000 0.504 32 G N -1.861 106.906 108.800 -0.054 0.000 2.159 32 G HA2 -0.219 3.753 3.960 0.019 0.000 0.256 32 G HA3 -0.219 3.753 3.960 0.019 0.000 0.256 32 G C 0.180 174.996 174.900 -0.140 0.000 0.977 32 G CA 1.248 46.308 45.100 -0.067 0.000 0.652 32 G HN 1.211 nan 8.290 nan 0.000 0.531 33 K N 0.770 121.076 120.400 -0.157 0.000 2.371 33 K HA 0.579 4.911 4.320 0.019 0.000 0.251 33 K C -2.718 173.842 176.600 -0.067 0.000 0.934 33 K CA -2.362 53.788 56.287 -0.228 0.000 0.798 33 K CB 2.697 34.867 32.500 -0.550 0.000 1.204 33 K HN -0.076 nan 8.250 nan 0.000 0.427 34 P HA -0.021 nan 4.420 nan 0.000 0.266 34 P C 0.490 177.864 177.300 0.124 0.000 1.195 34 P CA 0.051 63.063 63.100 -0.146 0.000 0.768 34 P CB 0.526 31.995 31.700 -0.384 0.000 0.838 35 I N 3.130 123.713 120.570 0.022 0.000 2.335 35 I HA -0.271 3.911 4.170 0.019 0.000 0.251 35 I C 1.923 178.117 176.117 0.128 0.000 1.129 35 I CA 1.310 62.626 61.300 0.026 0.000 1.402 35 I CB -0.211 37.706 38.000 -0.138 0.000 1.069 35 I HN 0.201 nan 8.210 nan 0.000 0.424 36 L N 0.467 121.726 121.223 0.059 0.000 2.043 36 L HA -0.266 4.086 4.340 0.019 0.000 0.212 36 L C 2.177 179.117 176.870 0.116 0.000 1.075 36 L CA 2.380 57.254 54.840 0.057 0.000 0.752 36 L CB -0.983 41.086 42.059 0.017 0.000 0.891 36 L HN 0.570 nan 8.230 nan 0.000 0.432 37 W N -0.222 121.070 121.300 -0.013 0.000 2.363 37 W HA -0.196 4.474 4.660 0.017 0.000 0.296 37 W C 2.554 179.064 176.519 -0.015 0.000 1.212 37 W CA 2.057 59.413 57.345 0.018 0.000 1.260 37 W CB -0.301 29.175 29.460 0.026 0.000 1.131 37 W HN 0.304 nan 8.180 nan 0.000 0.530 38 H N -0.132 119.045 119.070 0.178 0.000 2.387 38 H HA -0.164 4.404 4.556 0.020 0.000 0.299 38 H C 2.163 177.487 175.328 -0.008 0.000 1.090 38 H CA 2.156 58.260 56.048 0.093 0.000 1.332 38 H CB -0.389 29.508 29.762 0.224 0.000 1.386 38 H HN 0.261 nan 8.280 nan 0.000 0.516 39 I N 0.485 121.131 120.570 0.127 0.000 2.252 39 I HA -0.257 3.925 4.170 0.019 0.000 0.245 39 I C 2.530 178.682 176.117 0.058 0.000 1.102 39 I CA 0.902 62.287 61.300 0.142 0.000 1.385 39 I CB -0.183 37.923 38.000 0.177 0.000 1.064 39 I HN 0.148 nan 8.210 nan 0.000 0.414 40 M N 0.144 119.612 119.600 -0.221 0.000 2.159 40 M HA -0.193 4.299 4.480 0.019 0.000 0.263 40 M C 2.198 178.204 176.300 -0.489 0.000 1.063 40 M CA 1.584 56.498 55.300 -0.643 0.000 1.110 40 M CB -0.305 31.419 32.600 -1.460 0.000 1.374 40 M HN 0.032 nan 8.290 nan 0.000 0.411 41 K N 0.153 120.173 120.400 -0.633 0.000 2.097 41 K HA -0.053 4.279 4.320 0.019 0.000 0.206 41 K C 1.838 178.220 176.600 -0.363 0.000 1.049 41 K CA 1.439 57.227 56.287 -0.831 0.000 0.933 41 K CB -0.386 30.844 32.500 -2.117 0.000 0.717 41 K HN 0.450 nan 8.250 nan 0.000 0.442 42 M N -0.725 118.850 119.600 -0.042 0.000 2.086 42 M HA -0.192 4.300 4.480 0.019 0.000 0.261 42 M C 2.042 178.447 176.300 0.174 0.000 1.067 42 M CA 1.775 57.213 55.300 0.230 0.000 1.116 42 M CB -0.483 32.206 32.600 0.149 0.000 1.348 42 M HN 0.080 nan 8.290 nan 0.000 0.407 43 Y N -0.767 119.650 120.300 0.195 0.000 2.200 43 Y HA -0.217 4.344 4.550 0.020 0.000 0.290 43 Y C 2.997 179.011 175.900 0.190 0.000 1.137 43 Y CA 1.715 59.943 58.100 0.214 0.000 1.163 43 Y CB -0.504 38.108 38.460 0.254 0.000 0.988 43 Y HN 0.287 nan 8.280 nan 0.000 0.518 44 S N 0.111 116.022 115.700 0.351 0.000 2.383 44 S HA -0.177 4.305 4.470 0.019 0.000 0.229 44 S C 2.139 176.871 174.600 0.221 0.000 1.030 44 S CA 1.560 59.962 58.200 0.336 0.000 1.002 44 S CB -0.912 62.655 63.200 0.611 0.000 0.829 44 S HN 0.357 nan 8.310 nan 0.000 0.467 45 V N -1.209 118.789 119.914 0.140 0.000 2.970 45 V HA 0.081 4.213 4.120 0.019 0.000 0.260 45 V C 1.620 177.611 176.094 -0.173 0.000 1.100 45 V CA 1.600 63.913 62.300 0.021 0.000 1.122 45 V CB -1.120 30.741 31.823 0.063 0.000 0.721 45 V HN 0.625 nan 8.190 nan 0.000 0.483 46 H N 0.809 119.965 119.070 0.143 0.000 2.519 46 H HA 0.394 4.962 4.556 0.020 0.000 0.289 46 H C 1.919 177.312 175.328 0.108 0.000 1.040 46 H CA 0.548 56.660 56.048 0.106 0.000 1.165 46 H CB 0.454 30.256 29.762 0.067 0.000 1.462 46 H HN 0.640 nan 8.280 nan 0.000 0.555 47 G N 1.173 110.072 108.800 0.165 0.000 2.179 47 G HA2 -0.248 3.724 3.960 0.019 0.000 0.260 47 G HA3 -0.248 3.724 3.960 0.019 0.000 0.260 47 G C 0.286 175.246 174.900 0.101 0.000 0.977 47 G CA -0.072 45.106 45.100 0.130 0.000 0.641 47 G HN 0.265 nan 8.290 nan 0.000 0.533 48 I N 0.819 121.458 120.570 0.114 0.000 2.312 48 I HA 0.300 4.482 4.170 0.019 0.000 0.291 48 I C 0.905 176.887 176.117 -0.225 0.000 1.031 48 I CA 0.194 61.458 61.300 -0.060 0.000 1.293 48 I CB 1.083 39.065 38.000 -0.030 0.000 1.403 48 I HN 0.143 nan 8.210 nan 0.000 0.484 49 K N 3.147 123.357 120.400 -0.317 0.000 2.469 49 K HA 0.217 4.548 4.320 0.019 0.000 0.204 49 K C -0.646 175.649 176.600 -0.507 0.000 1.047 49 K CA -0.295 55.840 56.287 -0.255 0.000 1.072 49 K CB 0.956 33.581 32.500 0.209 0.000 0.863 49 K HN 0.437 nan 8.250 nan 0.000 0.530 50 D N 0.662 120.572 120.400 -0.817 0.000 2.344 50 D HA 0.319 4.971 4.640 0.019 0.000 0.239 50 D C -0.851 174.907 176.300 -0.904 0.000 1.064 50 D CA -0.202 53.459 54.000 -0.565 0.000 0.829 50 D CB 0.903 41.522 40.800 -0.302 0.000 1.129 50 D HN -0.116 nan 8.370 nan 0.000 0.506 51 F N 1.375 121.165 119.950 -0.266 0.000 2.546 51 F HA 0.572 5.109 4.527 0.017 0.000 0.320 51 F C 0.134 175.750 175.800 -0.306 0.000 1.076 51 F CA -1.031 56.773 58.000 -0.326 0.000 0.928 51 F CB 1.622 40.371 39.000 -0.418 0.000 1.189 51 F HN 0.043 nan 8.300 nan 0.000 0.465 52 I N 3.799 124.304 120.570 -0.108 0.000 2.439 52 I HA 0.376 4.558 4.170 0.019 0.000 0.285 52 I C -0.889 175.134 176.117 -0.158 0.000 1.021 52 I CA -0.178 60.992 61.300 -0.217 0.000 1.091 52 I CB 1.577 39.396 38.000 -0.302 0.000 1.242 52 I HN 0.405 nan 8.210 nan 0.000 0.439 53 I N 5.268 125.730 120.570 -0.181 0.000 2.321 53 I HA 0.277 4.458 4.170 0.019 0.000 0.291 53 I C -0.423 175.639 176.117 -0.091 0.000 0.998 53 I CA -0.464 60.767 61.300 -0.114 0.000 1.227 53 I CB 1.150 39.086 38.000 -0.108 0.000 1.368 53 I HN 0.548 nan 8.210 nan 0.000 0.466 54 C N 6.105 125.378 119.300 -0.045 0.000 2.252 54 C HA 0.278 4.750 4.460 0.019 0.000 0.342 54 C C 0.730 175.723 174.990 0.005 0.000 1.110 54 C CA -0.754 58.251 59.018 -0.021 0.000 1.581 54 C CB -1.491 26.258 27.740 0.015 0.000 2.087 54 C HN 0.743 nan 8.230 nan 0.000 0.500 55 C N 2.953 122.256 119.300 0.005 0.000 2.459 55 C HA 0.822 5.294 4.460 0.019 0.000 0.374 55 C C 1.336 176.357 174.990 0.052 0.000 1.241 55 C CA 0.099 59.135 59.018 0.029 0.000 2.352 55 C CB 0.537 28.296 27.740 0.030 0.000 2.490 55 C HN 1.089 nan 8.230 nan 0.000 0.583 56 G N -0.335 108.508 108.800 0.071 0.000 3.310 56 G HA2 0.391 4.363 3.960 0.019 0.000 0.174 56 G HA3 0.391 4.363 3.960 0.019 0.000 0.174 56 G C -1.096 173.889 174.900 0.142 0.000 1.097 56 G CA -0.213 44.952 45.100 0.107 0.000 0.795 56 G HN 0.584 nan 8.290 nan 0.000 0.670 57 Y N 2.117 122.439 120.300 0.038 0.000 2.721 57 Y HA 0.267 4.830 4.550 0.021 0.000 0.329 57 Y C 0.963 176.890 175.900 0.045 0.000 1.211 57 Y CA 0.407 58.531 58.100 0.039 0.000 1.512 57 Y CB 0.477 38.955 38.460 0.031 0.000 1.249 57 Y HN 0.469 nan 8.280 nan 0.000 0.549 58 K N 2.152 122.243 120.400 -0.516 0.000 3.467 58 K HA -0.186 4.146 4.320 0.019 0.000 0.309 58 K C 1.297 177.837 176.600 -0.100 0.000 1.350 58 K CA 0.888 56.947 56.287 -0.379 0.000 0.934 58 K CB -2.113 30.139 32.500 -0.414 0.000 1.312 58 K HN 0.928 nan 8.250 nan 0.000 0.461 59 G N 0.517 109.304 108.800 -0.021 0.000 2.469 59 G HA2 -0.349 3.623 3.960 0.019 0.000 0.220 59 G HA3 -0.349 3.623 3.960 0.019 0.000 0.220 59 G C 1.253 176.193 174.900 0.067 0.000 1.136 59 G CA 1.223 46.345 45.100 0.036 0.000 0.759 59 G HN 0.477 nan 8.290 nan 0.000 0.562 60 Y N 1.110 121.403 120.300 -0.011 0.000 2.298 60 Y HA -0.150 4.410 4.550 0.017 0.000 0.287 60 Y C 2.771 178.689 175.900 0.030 0.000 1.164 60 Y CA 1.311 59.421 58.100 0.016 0.000 1.229 60 Y CB -0.073 38.392 38.460 0.007 0.000 0.977 60 Y HN 0.069 nan 8.280 nan 0.000 0.538 61 V N 0.379 120.307 119.914 0.022 0.000 2.343 61 V HA -0.350 3.782 4.120 0.019 0.000 0.247 61 V C 2.295 178.344 176.094 -0.075 0.000 1.051 61 V CA 2.204 64.483 62.300 -0.034 0.000 1.036 61 V CB -0.573 31.228 31.823 -0.036 0.000 0.654 61 V HN 0.446 nan 8.190 nan 0.000 0.451 62 I N -0.557 119.992 120.570 -0.036 0.000 2.252 62 I HA -0.232 3.950 4.170 0.019 0.000 0.245 62 I C 2.520 178.715 176.117 0.129 0.000 1.102 62 I CA 1.525 62.855 61.300 0.050 0.000 1.385 62 I CB -0.523 37.529 38.000 0.087 0.000 1.064 62 I HN 0.267 nan 8.210 nan 0.000 0.414 63 K N 0.535 120.916 120.400 -0.031 0.000 2.032 63 K HA -0.223 4.109 4.320 0.019 0.000 0.209 63 K C 2.189 178.694 176.600 -0.159 0.000 1.048 63 K CA 1.323 57.557 56.287 -0.089 0.000 0.927 63 K CB -0.228 32.134 32.500 -0.231 0.000 0.712 63 K HN 0.217 nan 8.250 nan 0.000 0.441 64 E N 0.641 120.606 120.200 -0.391 0.000 2.110 64 E HA -0.218 4.144 4.350 0.019 0.000 0.193 64 E C 1.880 178.488 176.600 0.013 0.000 0.988 64 E CA 1.232 57.493 56.400 -0.231 0.000 0.804 64 E CB -0.143 29.421 29.700 -0.226 0.000 0.745 64 E HN 0.330 nan 8.360 nan 0.000 0.458 65 Y N 0.198 120.391 120.300 -0.179 0.000 2.089 65 Y HA -0.241 4.324 4.550 0.025 0.000 0.282 65 Y C 2.108 177.887 175.900 -0.202 0.000 1.139 65 Y CA 2.181 60.055 58.100 -0.376 0.000 1.123 65 Y CB -0.820 37.281 38.460 -0.597 0.000 0.980 65 Y HN -0.028 nan 8.280 nan 0.000 0.493 66 F N -0.079 119.869 119.950 -0.004 0.000 2.186 66 F HA -0.108 4.428 4.527 0.015 0.000 0.299 66 F C 2.590 178.374 175.800 -0.025 0.000 1.090 66 F CA 1.125 59.109 58.000 -0.026 0.000 1.307 66 F CB -0.914 38.115 39.000 0.048 0.000 1.019 66 F HN 0.153 nan 8.300 nan 0.000 0.489 67 A N -0.484 122.422 122.820 0.143 0.000 2.019 67 A HA -0.137 4.194 4.320 0.019 0.000 0.219 67 A C 1.305 178.942 177.584 0.089 0.000 1.164 67 A CA 1.509 53.607 52.037 0.102 0.000 0.644 67 A CB -0.470 18.566 19.000 0.059 0.000 0.805 67 A HN 0.387 nan 8.150 nan 0.000 0.449 68 N N -1.573 117.164 118.700 0.062 0.000 2.553 68 N HA 0.123 4.875 4.740 0.019 0.000 0.298 68 N C 0.255 175.756 175.510 -0.015 0.000 1.596 68 N CA -0.225 52.859 53.050 0.058 0.000 0.910 68 N CB 0.326 38.840 38.487 0.044 0.000 1.336 68 N HN 0.505 nan 8.380 nan 0.000 0.497 69 Y N 1.088 121.221 120.300 -0.278 0.000 2.014 69 Y HA -0.306 4.253 4.550 0.016 0.000 0.272 69 Y C 1.479 177.050 175.900 -0.549 0.000 1.164 69 Y CA 2.087 59.818 58.100 -0.615 0.000 1.114 69 Y CB -0.307 37.771 38.460 -0.636 0.000 0.961 69 Y HN 0.049 nan 8.280 nan 0.000 0.489 70 F N -1.093 118.808 119.950 -0.082 0.000 2.234 70 F HA -0.166 4.371 4.527 0.016 0.000 0.299 70 F C 2.175 177.867 175.800 -0.180 0.000 1.087 70 F CA 0.978 58.886 58.000 -0.153 0.000 1.340 70 F CB -0.711 38.269 39.000 -0.033 0.000 1.031 70 F HN 0.167 nan 8.300 nan 0.000 0.500 71 L N -0.503 120.717 121.223 -0.005 0.000 2.046 71 L HA -0.223 4.128 4.340 0.019 0.000 0.208 71 L C 2.539 179.298 176.870 -0.187 0.000 1.077 71 L CA 1.974 56.770 54.840 -0.073 0.000 0.747 71 L CB -0.881 41.138 42.059 -0.066 0.000 0.896 71 L HN 0.141 nan 8.230 nan 0.000 0.432 72 H N -0.994 117.938 119.070 -0.230 0.000 2.326 72 H HA -0.053 4.514 4.556 0.018 0.000 0.301 72 H C 2.154 177.317 175.328 -0.274 0.000 1.081 72 H CA 1.977 57.877 56.048 -0.246 0.000 1.334 72 H CB -0.011 29.528 29.762 -0.373 0.000 1.385 72 H HN 0.332 nan 8.280 nan 0.000 0.504 73 M N 0.590 120.001 119.600 -0.314 0.000 2.319 73 M HA -0.007 4.484 4.480 0.019 0.000 0.265 73 M C 0.838 177.048 176.300 -0.151 0.000 1.068 73 M CA 0.525 55.614 55.300 -0.351 0.000 1.118 73 M CB -0.208 31.989 32.600 -0.671 0.000 1.395 73 M HN 0.072 nan 8.290 nan 0.000 0.435 74 S N -1.133 114.533 115.700 -0.057 0.000 2.732 74 S HA 0.477 4.958 4.470 0.019 0.000 0.293 74 S C -0.874 173.749 174.600 0.038 0.000 1.159 74 S CA -1.193 57.024 58.200 0.027 0.000 0.847 74 S CB 1.675 64.938 63.200 0.105 0.000 1.169 74 S HN 0.067 nan 8.310 nan 0.000 0.501 75 D N 1.244 121.695 120.400 0.085 0.000 2.345 75 D HA 0.514 5.166 4.640 0.019 0.000 0.247 75 D C 0.129 176.538 176.300 0.181 0.000 1.108 75 D CA -0.087 53.964 54.000 0.084 0.000 0.894 75 D CB 1.442 42.260 40.800 0.028 0.000 1.203 75 D HN 0.615 nan 8.370 nan 0.000 0.430 76 V N -1.047 118.929 119.914 0.103 0.000 3.130 76 V HA 0.796 4.928 4.120 0.019 0.000 0.310 76 V C -0.417 175.637 176.094 -0.068 0.000 1.158 76 V CA -0.722 61.563 62.300 -0.024 0.000 1.029 76 V CB 2.246 33.878 31.823 -0.318 0.000 1.057 76 V HN 0.450 nan 8.190 nan 0.000 0.436 77 T N 2.239 116.644 114.554 -0.247 0.000 2.879 77 T HA 0.639 5.001 4.350 0.019 0.000 0.290 77 T C -1.068 173.305 174.700 -0.544 0.000 0.993 77 T CA 0.116 62.055 62.100 -0.270 0.000 0.975 77 T CB 1.009 69.785 68.868 -0.153 0.000 0.981 77 T HN 0.528 nan 8.240 nan 0.000 0.439 78 F N 3.307 123.111 119.950 -0.244 0.000 2.371 78 F HA 0.270 4.803 4.527 0.009 0.000 0.363 78 F C 1.189 176.804 175.800 -0.308 0.000 1.122 78 F CA -0.752 57.138 58.000 -0.184 0.000 1.129 78 F CB 0.697 39.645 39.000 -0.087 0.000 1.173 78 F HN 0.541 nan 8.300 nan 0.000 0.489 79 H N 6.651 125.792 119.070 0.117 0.000 2.882 79 H HA 0.164 4.730 4.556 0.016 0.000 0.258 79 H C 1.133 176.514 175.328 0.088 0.000 1.579 79 H CA -0.027 56.063 56.048 0.069 0.000 1.340 79 H CB 0.537 30.309 29.762 0.016 0.000 1.645 79 H HN 0.796 nan 8.280 nan 0.000 0.541 80 M N 0.905 120.587 119.600 0.136 0.000 2.082 80 M HA -0.214 4.277 4.480 0.019 0.000 0.258 80 M C 2.564 178.915 176.300 0.085 0.000 1.069 80 M CA 1.897 57.257 55.300 0.101 0.000 1.102 80 M CB -0.329 32.302 32.600 0.052 0.000 1.336 80 M HN 0.574 nan 8.290 nan 0.000 0.404 81 A N 0.858 123.727 122.820 0.081 0.000 1.917 81 A HA -0.211 4.121 4.320 0.019 0.000 0.219 81 A C 1.758 179.376 177.584 0.058 0.000 1.182 81 A CA 2.146 54.219 52.037 0.060 0.000 0.633 81 A CB -0.807 18.226 19.000 0.055 0.000 0.819 81 A HN 0.696 nan 8.150 nan 0.000 0.448 82 E N -1.222 119.025 120.200 0.079 0.000 2.479 82 E HA 0.104 4.466 4.350 0.019 0.000 0.193 82 E C 0.126 176.766 176.600 0.067 0.000 1.049 82 E CA 0.072 56.507 56.400 0.057 0.000 0.870 82 E CB -0.070 29.652 29.700 0.036 0.000 0.944 82 E HN 0.535 nan 8.360 nan 0.000 0.492 83 N N 1.533 120.286 118.700 0.089 0.000 2.735 83 N HA -0.220 4.531 4.740 0.019 0.000 0.248 83 N C -0.868 174.710 175.510 0.113 0.000 1.083 83 N CA 0.746 53.852 53.050 0.093 0.000 0.703 83 N CB -0.645 37.878 38.487 0.060 0.000 1.005 83 N HN 0.250 nan 8.380 nan 0.000 0.550 84 R N 0.370 120.959 120.500 0.149 0.000 2.670 84 R HA 0.561 4.912 4.340 0.019 0.000 0.289 84 R C -0.614 175.790 176.300 0.174 0.000 0.965 84 R CA -0.806 55.372 56.100 0.130 0.000 0.899 84 R CB 0.911 31.251 30.300 0.067 0.000 1.173 84 R HN 0.274 nan 8.270 nan 0.000 0.456 85 M N 3.717 123.351 119.600 0.057 0.000 2.114 85 M HA 0.317 4.809 4.480 0.019 0.000 0.332 85 M C -1.076 175.118 176.300 -0.177 0.000 1.014 85 M CA -0.312 54.882 55.300 -0.177 0.000 0.956 85 M CB 1.487 33.918 32.600 -0.282 0.000 1.551 85 M HN 0.658 nan 8.290 nan 0.000 0.427 86 E N 4.393 124.484 120.200 -0.181 0.000 2.197 86 E HA 0.426 4.787 4.350 0.019 0.000 0.281 86 E C -1.676 174.695 176.600 -0.381 0.000 0.995 86 E CA -0.692 55.579 56.400 -0.216 0.000 0.808 86 E CB 1.564 31.234 29.700 -0.050 0.000 1.093 86 E HN 0.664 nan 8.360 nan 0.000 0.394 87 V N 5.666 125.359 119.914 -0.367 0.000 2.394 87 V HA 0.185 4.317 4.120 0.019 0.000 0.282 87 V C -0.004 175.864 176.094 -0.377 0.000 1.031 87 V CA -0.668 61.444 62.300 -0.313 0.000 0.881 87 V CB 1.089 32.748 31.823 -0.273 0.000 0.982 87 V HN 0.670 nan 8.190 nan 0.000 0.451 88 H N 5.032 124.025 119.070 -0.128 0.000 2.548 88 H HA 0.306 4.876 4.556 0.023 0.000 0.331 88 H C 0.476 175.745 175.328 -0.099 0.000 1.093 88 H CA -0.180 55.749 56.048 -0.199 0.000 1.367 88 H CB 0.619 30.258 29.762 -0.205 0.000 1.455 88 H HN 0.791 nan 8.280 nan 0.000 0.519 89 H N -0.086 119.035 119.070 0.085 0.000 2.655 89 H HA -0.196 4.372 4.556 0.021 0.000 0.313 89 H C 0.606 175.963 175.328 0.050 0.000 1.141 89 H CA 0.681 56.766 56.048 0.061 0.000 1.138 89 H CB -1.024 28.783 29.762 0.075 0.000 1.446 89 H HN 0.578 nan 8.280 nan 0.000 0.415 90 K N 1.503 121.933 120.400 0.050 0.000 2.484 90 K HA 0.101 4.433 4.320 0.019 0.000 0.280 90 K C 0.168 176.822 176.600 0.090 0.000 1.013 90 K CA 0.150 56.443 56.287 0.010 0.000 1.029 90 K CB 0.494 32.865 32.500 -0.214 0.000 0.902 90 K HN 0.340 nan 8.250 nan 0.000 0.481 91 R N 3.714 124.348 120.500 0.223 0.000 2.415 91 R HA 0.219 4.571 4.340 0.019 0.000 0.292 91 R C -0.750 175.738 176.300 0.313 0.000 1.295 91 R CA -0.864 55.369 56.100 0.223 0.000 1.137 91 R CB 1.140 31.574 30.300 0.224 0.000 1.135 91 R HN 0.242 nan 8.270 nan 0.000 0.560 92 V N 2.227 122.252 119.914 0.185 0.000 2.763 92 V HA 0.001 4.133 4.120 0.019 0.000 0.306 92 V C 0.432 176.514 176.094 -0.020 0.000 1.059 92 V CA 0.232 62.632 62.300 0.166 0.000 1.138 92 V CB 0.810 32.661 31.823 0.046 0.000 0.940 92 V HN 0.635 nan 8.190 nan 0.000 0.489 93 E N 4.882 124.965 120.200 -0.195 0.000 2.235 93 E HA 0.349 4.710 4.350 0.019 0.000 0.252 93 E C -2.332 173.947 176.600 -0.534 0.000 0.886 93 E CA -1.473 54.499 56.400 -0.713 0.000 0.767 93 E CB 1.515 30.300 29.700 -1.525 0.000 1.205 93 E HN 0.477 nan 8.360 nan 0.000 0.421 94 P HA 0.036 nan 4.420 nan 0.000 0.249 94 P C -0.947 176.446 177.300 0.156 0.000 1.686 94 P CA -0.085 62.990 63.100 -0.041 0.000 0.873 94 P CB -0.159 31.553 31.700 0.020 0.000 1.828 95 W N 0.350 121.682 121.300 0.054 0.000 2.509 95 W HA 0.383 5.055 4.660 0.020 0.000 0.351 95 W C 0.240 176.779 176.519 0.033 0.000 1.107 95 W CA -0.813 56.586 57.345 0.090 0.000 1.264 95 W CB 0.024 29.580 29.460 0.161 0.000 1.312 95 W HN -0.085 nan 8.180 nan 0.000 0.608 96 N N 0.735 119.603 118.700 0.281 0.000 2.443 96 N HA 0.421 5.173 4.740 0.019 0.000 0.269 96 N C -1.377 174.183 175.510 0.084 0.000 0.985 96 N CA -0.398 52.721 53.050 0.115 0.000 0.921 96 N CB 1.764 40.276 38.487 0.042 0.000 1.195 96 N HN -0.014 nan 8.380 nan 0.000 0.492 97 V N 2.162 122.064 119.914 -0.021 0.000 2.349 97 V HA 0.395 4.527 4.120 0.019 0.000 0.284 97 V C 0.005 175.962 176.094 -0.228 0.000 1.014 97 V CA -0.647 61.541 62.300 -0.186 0.000 0.826 97 V CB 1.339 32.862 31.823 -0.499 0.000 1.009 97 V HN 0.520 nan 8.190 nan 0.000 0.431 98 T N 6.786 121.207 114.554 -0.220 0.000 2.771 98 T HA 0.622 4.983 4.350 0.019 0.000 0.291 98 T C -0.197 174.335 174.700 -0.280 0.000 0.954 98 T CA -0.172 61.773 62.100 -0.257 0.000 1.045 98 T CB 0.751 69.383 68.868 -0.393 0.000 0.917 98 T HN 0.362 nan 8.240 nan 0.000 0.484 99 L N 3.901 124.999 121.223 -0.208 0.000 2.294 99 L HA 0.569 4.921 4.340 0.019 0.000 0.283 99 L C -0.577 176.223 176.870 -0.117 0.000 1.015 99 L CA -0.879 53.874 54.840 -0.144 0.000 0.831 99 L CB 1.281 43.296 42.059 -0.072 0.000 1.217 99 L HN 0.342 nan 8.230 nan 0.000 0.420 100 V N 1.479 121.314 119.914 -0.131 0.000 2.495 100 V HA 0.219 4.351 4.120 0.019 0.000 0.298 100 V C -0.336 175.744 176.094 -0.023 0.000 1.031 100 V CA -0.671 61.578 62.300 -0.086 0.000 0.871 100 V CB 2.100 33.834 31.823 -0.149 0.000 0.988 100 V HN 0.602 nan 8.190 nan 0.000 0.432 101 D N 3.320 123.729 120.400 0.015 0.000 2.338 101 D HA 0.138 4.789 4.640 0.019 0.000 0.255 101 D C 1.153 177.473 176.300 0.033 0.000 1.237 101 D CA 0.191 54.212 54.000 0.036 0.000 0.883 101 D CB 1.346 42.178 40.800 0.053 0.000 1.087 101 D HN 0.724 nan 8.370 nan 0.000 0.485 102 T N 0.924 115.497 114.554 0.032 0.000 3.105 102 T HA 0.477 4.839 4.350 0.019 0.000 0.253 102 T C 0.800 175.525 174.700 0.042 0.000 1.047 102 T CA -0.023 62.095 62.100 0.031 0.000 0.944 102 T CB -0.185 68.695 68.868 0.020 0.000 1.016 102 T HN 0.637 nan 8.240 nan 0.000 0.544 103 G N 0.935 109.767 108.800 0.053 0.000 3.069 103 G HA2 -0.041 3.930 3.960 0.019 0.000 0.686 103 G HA3 -0.041 3.930 3.960 0.019 0.000 0.686 103 G C -0.354 174.591 174.900 0.075 0.000 1.161 103 G CA -0.384 44.751 45.100 0.057 0.000 0.804 103 G HN 0.092 nan 8.290 nan 0.000 0.608 104 D N 0.441 120.891 120.400 0.083 0.000 2.178 104 D HA 0.037 4.689 4.640 0.019 0.000 0.202 104 D C 2.438 178.773 176.300 0.059 0.000 0.974 104 D CA 1.846 55.909 54.000 0.105 0.000 0.841 104 D CB 0.260 41.124 40.800 0.108 0.000 0.953 104 D HN 0.329 nan 8.370 nan 0.000 0.478 105 S N -0.483 115.241 115.700 0.039 0.000 2.503 105 S HA 0.097 4.579 4.470 0.019 0.000 0.215 105 S C 0.618 175.241 174.600 0.038 0.000 1.003 105 S CA -0.287 57.929 58.200 0.026 0.000 0.910 105 S CB 0.327 63.534 63.200 0.013 0.000 0.790 105 S HN 0.124 nan 8.310 nan 0.000 0.514 106 S N 2.826 118.554 115.700 0.047 0.000 2.566 106 S HA 0.185 4.667 4.470 0.019 0.000 0.280 106 S C 0.198 174.837 174.600 0.066 0.000 1.343 106 S CA 0.059 58.290 58.200 0.052 0.000 1.036 106 S CB 0.174 63.404 63.200 0.050 0.000 0.866 106 S HN 0.170 nan 8.310 nan 0.000 0.526 107 M N 1.950 121.595 119.600 0.075 0.000 2.371 107 M HA 0.235 4.727 4.480 0.019 0.000 0.301 107 M C 2.076 178.451 176.300 0.125 0.000 1.173 107 M CA -0.655 54.705 55.300 0.099 0.000 1.020 107 M CB 0.142 32.801 32.600 0.100 0.000 1.490 107 M HN 0.983 nan 8.290 nan 0.000 0.485 108 T N -1.667 112.991 114.554 0.174 0.000 2.720 108 T HA -0.117 4.245 4.350 0.019 0.000 0.268 108 T C 1.680 176.506 174.700 0.211 0.000 1.037 108 T CA 1.717 63.950 62.100 0.221 0.000 1.144 108 T CB -0.870 68.186 68.868 0.315 0.000 0.864 108 T HN 0.781 nan 8.240 nan 0.000 0.444 109 G N 1.117 110.069 108.800 0.252 0.000 2.402 109 G HA2 0.148 4.120 3.960 0.019 0.000 0.216 109 G HA3 0.148 4.120 3.960 0.019 0.000 0.216 109 G C 1.750 176.699 174.900 0.081 0.000 1.162 109 G CA 0.619 45.852 45.100 0.223 0.000 0.777 109 G HN 0.672 nan 8.290 nan 0.000 0.539 110 G N 0.925 109.776 108.800 0.086 0.000 2.476 110 G HA2 -0.241 3.731 3.960 0.019 0.000 0.218 110 G HA3 -0.241 3.731 3.960 0.019 0.000 0.218 110 G C 1.932 176.842 174.900 0.017 0.000 1.164 110 G CA 0.908 46.037 45.100 0.047 0.000 0.768 110 G HN 0.456 nan 8.290 nan 0.000 0.560 111 R N -0.464 120.053 120.500 0.028 0.000 2.091 111 R HA -0.033 4.318 4.340 0.019 0.000 0.238 111 R C 2.474 178.741 176.300 -0.054 0.000 1.136 111 R CA 1.195 57.301 56.100 0.011 0.000 0.959 111 R CB -0.674 29.657 30.300 0.051 0.000 0.856 111 R HN 0.391 nan 8.270 nan 0.000 0.437 112 L N 1.795 122.941 121.223 -0.128 0.000 2.017 112 L HA -0.161 4.190 4.340 0.019 0.000 0.208 112 L C 2.254 178.982 176.870 -0.237 0.000 1.073 112 L CA 1.850 56.495 54.840 -0.326 0.000 0.745 112 L CB -0.560 41.093 42.059 -0.678 0.000 0.894 112 L HN 0.001 nan 8.230 nan 0.000 0.432 113 K N -0.984 119.328 120.400 -0.147 0.000 2.044 113 K HA -0.224 4.108 4.320 0.019 0.000 0.210 113 K C 2.235 178.790 176.600 -0.076 0.000 1.049 113 K CA 1.396 57.626 56.287 -0.094 0.000 0.927 113 K CB -0.096 32.380 32.500 -0.038 0.000 0.713 113 K HN 0.203 nan 8.250 nan 0.000 0.443 114 R N 0.225 120.695 120.500 -0.049 0.000 2.133 114 R HA -0.145 4.207 4.340 0.019 0.000 0.247 114 R C 2.131 178.431 176.300 -0.001 0.000 1.151 114 R CA 1.706 57.795 56.100 -0.018 0.000 0.971 114 R CB -0.885 29.413 30.300 -0.003 0.000 0.866 114 R HN 0.400 nan 8.270 nan 0.000 0.447 115 V N -2.770 117.122 119.914 -0.036 0.000 3.596 115 V HA 0.348 4.480 4.120 0.019 0.000 0.289 115 V C 1.973 178.059 176.094 -0.013 0.000 1.336 115 V CA 0.641 62.962 62.300 0.035 0.000 1.137 115 V CB -0.012 31.771 31.823 -0.067 0.000 0.966 115 V HN 0.119 nan 8.190 nan 0.000 0.428 116 A N 0.835 123.585 122.820 -0.118 0.000 1.929 116 A HA -0.351 3.981 4.320 0.019 0.000 0.221 116 A C 2.104 179.574 177.584 -0.189 0.000 1.211 116 A CA 2.701 54.624 52.037 -0.189 0.000 0.657 116 A CB -0.840 18.075 19.000 -0.141 0.000 0.827 116 A HN 0.679 nan 8.150 nan 0.000 0.462 117 E N -1.537 118.564 120.200 -0.166 0.000 2.108 117 E HA -0.275 4.086 4.350 0.019 0.000 0.203 117 E C 1.709 178.102 176.600 -0.345 0.000 1.022 117 E CA 2.078 58.306 56.400 -0.286 0.000 0.823 117 E CB -0.299 29.129 29.700 -0.453 0.000 0.744 117 E HN 0.854 nan 8.360 nan 0.000 0.456 118 Y N -1.227 118.960 120.300 -0.188 0.000 2.571 118 Y HA -0.077 4.483 4.550 0.018 0.000 0.294 118 Y C 1.827 177.575 175.900 -0.253 0.000 1.141 118 Y CA 0.685 58.668 58.100 -0.195 0.000 1.308 118 Y CB 0.461 38.811 38.460 -0.183 0.000 1.002 118 Y HN 0.064 nan 8.280 nan 0.000 0.551 119 V N -3.489 116.284 119.914 -0.236 0.000 3.392 119 V HA 0.122 4.254 4.120 0.019 0.000 0.294 119 V C 1.657 177.571 176.094 -0.299 0.000 1.561 119 V CA 0.081 62.162 62.300 -0.366 0.000 1.056 119 V CB 0.038 31.322 31.823 -0.897 0.000 0.882 119 V HN 0.213 nan 8.190 nan 0.000 0.440 120 K N 1.433 121.689 120.400 -0.240 0.000 2.228 120 K HA -0.205 4.127 4.320 0.019 0.000 0.205 120 K C 0.890 177.435 176.600 -0.091 0.000 1.045 120 K CA 2.394 58.586 56.287 -0.159 0.000 0.931 120 K CB -0.332 32.082 32.500 -0.143 0.000 0.727 120 K HN 0.585 nan 8.250 nan 0.000 0.458 121 D N 0.783 121.132 120.400 -0.084 0.000 2.559 121 D HA 0.110 4.762 4.640 0.019 0.000 0.234 121 D C -0.670 175.618 176.300 -0.020 0.000 1.226 121 D CA -0.145 53.828 54.000 -0.045 0.000 0.830 121 D CB 0.397 41.168 40.800 -0.048 0.000 1.028 121 D HN 0.203 nan 8.370 nan 0.000 0.492 122 D N 0.656 121.052 120.400 -0.006 0.000 2.217 122 D HA 0.128 4.780 4.640 0.019 0.000 0.248 122 D C 1.361 177.710 176.300 0.082 0.000 1.008 122 D CA -0.355 53.667 54.000 0.036 0.000 0.914 122 D CB 1.725 42.553 40.800 0.047 0.000 1.182 122 D HN -0.072 nan 8.370 nan 0.000 0.451 123 E N 0.446 120.696 120.200 0.084 0.000 2.051 123 E HA 0.086 4.447 4.350 0.019 0.000 0.192 123 E C 0.213 176.902 176.600 0.148 0.000 0.991 123 E CA 0.607 57.065 56.400 0.096 0.000 0.799 123 E CB 0.140 29.887 29.700 0.079 0.000 0.748 123 E HN 0.363 nan 8.360 nan 0.000 0.449 124 A N 0.131 123.052 122.820 0.169 0.000 2.610 124 A HA 0.609 4.941 4.320 0.019 0.000 0.291 124 A C -1.538 176.177 177.584 0.218 0.000 1.086 124 A CA -0.902 51.243 52.037 0.180 0.000 0.677 124 A CB 0.954 20.042 19.000 0.146 0.000 1.278 124 A HN 0.231 nan 8.150 nan 0.000 0.414 125 F N -1.155 118.775 119.950 -0.034 0.000 2.643 125 F HA 0.843 5.381 4.527 0.020 0.000 0.314 125 F C -1.446 174.322 175.800 -0.054 0.000 1.096 125 F CA -1.272 56.688 58.000 -0.067 0.000 0.953 125 F CB 1.091 40.031 39.000 -0.101 0.000 1.345 125 F HN 0.460 nan 8.300 nan 0.000 0.468 126 L N 2.331 123.554 121.223 -0.000 0.000 2.343 126 L HA 0.611 4.962 4.340 0.019 0.000 0.275 126 L C -1.215 175.736 176.870 0.135 0.000 1.056 126 L CA -0.756 54.079 54.840 -0.008 0.000 0.804 126 L CB 1.574 43.636 42.059 0.004 0.000 1.203 126 L HN 0.677 nan 8.230 nan 0.000 0.440 127 F N 1.105 121.016 119.950 -0.066 0.000 2.588 127 F HA 0.677 5.216 4.527 0.019 0.000 0.314 127 F C -0.477 175.303 175.800 -0.035 0.000 1.134 127 F CA -0.326 57.622 58.000 -0.086 0.000 0.961 127 F CB 2.119 40.969 39.000 -0.250 0.000 1.239 127 F HN 0.437 nan 8.300 nan 0.000 0.448 128 T N 3.828 118.017 114.554 -0.609 0.000 2.769 128 T HA 0.464 4.825 4.350 0.019 0.000 0.306 128 T C -1.592 172.607 174.700 -0.836 0.000 1.400 128 T CA -0.440 61.179 62.100 -0.801 0.000 1.007 128 T CB 0.702 69.178 68.868 -0.653 0.000 1.392 128 T HN 0.374 nan 8.240 nan 0.000 0.500 129 Y N 0.425 120.462 120.300 -0.438 0.000 2.411 129 Y HA 0.403 4.965 4.550 0.020 0.000 0.333 129 Y C 1.727 177.502 175.900 -0.207 0.000 1.186 129 Y CA 0.007 57.945 58.100 -0.270 0.000 1.381 129 Y CB 0.665 39.027 38.460 -0.164 0.000 1.273 129 Y HN 0.782 nan 8.280 nan 0.000 0.546 130 G N 0.919 109.730 108.800 0.019 0.000 3.262 130 G HA2 -0.061 3.911 3.960 0.019 0.000 0.228 130 G HA3 -0.061 3.911 3.960 0.019 0.000 0.228 130 G C 0.235 175.131 174.900 -0.007 0.000 1.197 130 G CA 0.166 45.264 45.100 -0.004 0.000 0.819 130 G HN 0.778 nan 8.290 nan 0.000 0.531 131 D N -0.887 119.514 120.400 0.002 0.000 2.563 131 D HA 0.212 4.864 4.640 0.019 0.000 0.237 131 D C 0.750 176.997 176.300 -0.089 0.000 1.282 131 D CA -0.364 53.605 54.000 -0.051 0.000 0.816 131 D CB 0.339 41.106 40.800 -0.055 0.000 1.066 131 D HN 0.111 nan 8.370 nan 0.000 0.501 132 G N 0.288 109.073 108.800 -0.025 0.000 2.617 132 G HA2 0.565 4.537 3.960 0.019 0.000 0.306 132 G HA3 0.565 4.537 3.960 0.019 0.000 0.306 132 G C -0.541 174.422 174.900 0.106 0.000 1.360 132 G CA -0.732 44.343 45.100 -0.043 0.000 0.983 132 G HN 0.275 nan 8.290 nan 0.000 0.496 133 V N -0.665 119.185 119.914 -0.107 0.000 2.919 133 V HA 1.032 5.164 4.120 0.019 0.000 0.316 133 V C 0.142 176.357 176.094 0.202 0.000 1.077 133 V CA -0.564 61.742 62.300 0.010 0.000 0.977 133 V CB 1.246 32.764 31.823 -0.509 0.000 1.039 133 V HN 1.918 nan 8.190 nan 0.000 0.441 134 A N 2.000 125.042 122.820 0.370 0.000 2.540 134 A HA 0.696 5.028 4.320 0.019 0.000 0.291 134 A C -1.074 176.790 177.584 0.466 0.000 1.083 134 A CA 0.050 52.407 52.037 0.533 0.000 0.650 134 A CB 1.437 20.578 19.000 0.235 0.000 1.292 134 A HN 1.207 nan 8.150 nan 0.000 0.435 135 D N 0.631 121.351 120.400 0.533 0.000 3.072 135 D HA 0.318 4.970 4.640 0.019 0.000 0.250 135 D C -0.013 176.377 176.300 0.149 0.000 1.304 135 D CA -0.165 54.038 54.000 0.337 0.000 0.861 135 D CB -0.169 40.834 40.800 0.339 0.000 1.062 135 D HN 0.438 nan 8.370 nan 0.000 0.481 136 L N 0.389 121.471 121.223 -0.234 0.000 2.380 136 L HA 0.248 4.600 4.340 0.019 0.000 0.273 136 L C 0.056 176.661 176.870 -0.443 0.000 1.138 136 L CA -0.180 54.319 54.840 -0.569 0.000 0.832 136 L CB 1.000 42.463 42.059 -0.993 0.000 1.124 136 L HN -0.137 nan 8.230 nan 0.000 0.454 137 D N 4.743 124.925 120.400 -0.364 0.000 2.470 137 D HA 0.072 4.724 4.640 0.019 0.000 0.226 137 D C 1.325 177.205 176.300 -0.700 0.000 1.196 137 D CA 0.176 53.894 54.000 -0.470 0.000 0.979 137 D CB 0.233 40.986 40.800 -0.077 0.000 1.059 137 D HN 0.612 nan 8.370 nan 0.000 0.515 138 I N 2.823 122.745 120.570 -1.079 0.000 2.145 138 I HA -0.326 3.855 4.170 0.019 0.000 0.244 138 I C 2.486 178.405 176.117 -0.330 0.000 1.075 138 I CA 1.265 62.192 61.300 -0.621 0.000 1.332 138 I CB -0.186 37.579 38.000 -0.392 0.000 1.033 138 I HN 0.317 nan 8.210 nan 0.000 0.410 139 K N 1.216 121.484 120.400 -0.220 0.000 2.044 139 K HA -0.257 4.074 4.320 0.019 0.000 0.210 139 K C 2.223 178.810 176.600 -0.022 0.000 1.049 139 K CA 1.766 58.045 56.287 -0.013 0.000 0.927 139 K CB -0.274 32.293 32.500 0.111 0.000 0.713 139 K HN 0.317 nan 8.250 nan 0.000 0.443 140 A N 0.702 123.486 122.820 -0.060 0.000 1.903 140 A HA -0.250 4.081 4.320 0.019 0.000 0.219 140 A C 2.297 179.878 177.584 -0.005 0.000 1.191 140 A CA 2.791 54.857 52.037 0.049 0.000 0.638 140 A CB -1.582 17.480 19.000 0.102 0.000 0.823 140 A HN 0.715 nan 8.150 nan 0.000 0.451 141 T N -1.980 112.299 114.554 -0.459 0.000 2.867 141 T HA -0.055 4.307 4.350 0.019 0.000 0.268 141 T C 1.803 176.498 174.700 -0.009 0.000 1.057 141 T CA 1.434 63.203 62.100 -0.553 0.000 1.136 141 T CB -0.532 67.832 68.868 -0.839 0.000 0.874 141 T HN 0.338 nan 8.240 nan 0.000 0.466 142 I N 1.754 122.328 120.570 0.007 0.000 2.163 142 I HA -0.124 4.057 4.170 0.019 0.000 0.240 142 I C 2.483 178.718 176.117 0.198 0.000 1.081 142 I CA 1.595 62.962 61.300 0.111 0.000 1.353 142 I CB -0.307 37.738 38.000 0.075 0.000 1.054 142 I HN 0.167 nan 8.210 nan 0.000 0.407 143 D N 0.558 121.066 120.400 0.180 0.000 2.104 143 D HA -0.246 4.405 4.640 0.019 0.000 0.194 143 D C 1.955 178.417 176.300 0.270 0.000 0.994 143 D CA 1.378 55.494 54.000 0.193 0.000 0.830 143 D CB -0.535 40.368 40.800 0.171 0.000 0.959 143 D HN 0.286 nan 8.370 nan 0.000 0.452 144 F N 1.032 121.103 119.950 0.202 0.000 2.091 144 F HA -0.282 4.256 4.527 0.019 0.000 0.299 144 F C 2.486 178.445 175.800 0.264 0.000 1.103 144 F CA 1.934 60.096 58.000 0.270 0.000 1.228 144 F CB -0.289 38.926 39.000 0.360 0.000 0.984 144 F HN 0.027 nan 8.300 nan 0.000 0.477 145 H N 0.245 119.518 119.070 0.338 0.000 2.353 145 H HA -0.170 4.398 4.556 0.020 0.000 0.300 145 H C 2.344 177.727 175.328 0.091 0.000 1.090 145 H CA 2.370 58.535 56.048 0.195 0.000 1.327 145 H CB -0.333 29.538 29.762 0.183 0.000 1.383 145 H HN 0.327 nan 8.280 nan 0.000 0.508 146 K N -0.052 120.399 120.400 0.085 0.000 2.063 146 K HA -0.146 4.186 4.320 0.019 0.000 0.208 146 K C 2.288 178.855 176.600 -0.055 0.000 1.048 146 K CA 1.373 57.659 56.287 -0.001 0.000 0.928 146 K CB -0.388 32.149 32.500 0.062 0.000 0.713 146 K HN 0.347 nan 8.250 nan 0.000 0.442 147 A N 0.558 123.366 122.820 -0.019 0.000 1.902 147 A HA -0.179 4.152 4.320 0.019 0.000 0.217 147 A C 1.801 179.255 177.584 -0.217 0.000 1.181 147 A CA 1.629 53.615 52.037 -0.084 0.000 0.623 147 A CB -0.847 18.130 19.000 -0.038 0.000 0.818 147 A HN 0.516 nan 8.150 nan 0.000 0.443 148 H N -1.413 117.463 119.070 -0.322 0.000 2.535 148 H HA 0.139 4.706 4.556 0.019 0.000 0.273 148 H C 1.796 176.993 175.328 -0.219 0.000 0.983 148 H CA 0.412 56.276 56.048 -0.306 0.000 1.238 148 H CB 0.036 29.534 29.762 -0.440 0.000 1.412 148 H HN 0.653 nan 8.280 nan 0.000 0.562 149 G N 1.747 110.456 108.800 -0.153 0.000 2.180 149 G HA2 -0.296 3.676 3.960 0.019 0.000 0.263 149 G HA3 -0.296 3.676 3.960 0.019 0.000 0.263 149 G C 0.378 175.198 174.900 -0.134 0.000 0.989 149 G CA 0.391 45.399 45.100 -0.153 0.000 0.692 149 G HN 0.217 nan 8.290 nan 0.000 0.526 150 K N -0.195 120.125 120.400 -0.134 0.000 2.117 150 K HA 0.354 4.686 4.320 0.019 0.000 0.240 150 K C 1.442 178.043 176.600 0.001 0.000 1.031 150 K CA -0.506 55.763 56.287 -0.031 0.000 0.909 150 K CB 0.481 33.011 32.500 0.049 0.000 1.097 150 K HN 0.130 nan 8.250 nan 0.000 0.492 151 K N 0.010 120.470 120.400 0.101 0.000 2.217 151 K HA -0.021 4.310 4.320 0.019 0.000 0.202 151 K C 0.410 177.213 176.600 0.338 0.000 1.051 151 K CA 0.802 57.192 56.287 0.171 0.000 0.952 151 K CB 0.238 32.814 32.500 0.127 0.000 0.736 151 K HN 0.609 nan 8.250 nan 0.000 0.453 152 A N 0.213 123.252 122.820 0.366 0.000 2.572 152 A HA 0.529 4.860 4.320 0.019 0.000 0.295 152 A C -1.050 176.775 177.584 0.402 0.000 1.072 152 A CA -0.593 51.670 52.037 0.377 0.000 0.691 152 A CB 2.018 21.168 19.000 0.251 0.000 1.291 152 A HN -0.044 nan 8.150 nan 0.000 0.404 153 T N 1.524 116.266 114.554 0.313 0.000 2.886 153 T HA 0.607 4.968 4.350 0.019 0.000 0.292 153 T C -0.787 174.049 174.700 0.227 0.000 1.012 153 T CA -0.305 61.991 62.100 0.327 0.000 0.982 153 T CB 0.991 70.132 68.868 0.455 0.000 1.018 153 T HN 1.178 nan 8.240 nan 0.000 0.451 154 L N 0.443 121.741 121.223 0.125 0.000 2.323 154 L HA 0.918 5.270 4.340 0.019 0.000 0.265 154 L C -0.189 176.572 176.870 -0.182 0.000 1.012 154 L CA -0.654 54.105 54.840 -0.135 0.000 0.820 154 L CB 1.045 42.988 42.059 -0.194 0.000 1.334 154 L HN 0.395 nan 8.230 nan 0.000 0.427 155 T N 1.680 116.053 114.554 -0.302 0.000 2.733 155 T HA 0.742 5.104 4.350 0.019 0.000 0.294 155 T C 0.112 174.648 174.700 -0.273 0.000 0.956 155 T CA -0.115 61.861 62.100 -0.207 0.000 0.987 155 T CB 0.956 69.711 68.868 -0.189 0.000 0.920 155 T HN 0.924 nan 8.240 nan 0.000 0.470 156 A N 3.787 126.474 122.820 -0.222 0.000 2.331 156 A HA 0.741 5.073 4.320 0.019 0.000 0.283 156 A C 0.685 178.039 177.584 -0.384 0.000 1.142 156 A CA -0.578 51.275 52.037 -0.307 0.000 0.812 156 A CB 0.228 19.070 19.000 -0.265 0.000 1.074 156 A HN 0.867 nan 8.150 nan 0.000 0.497 157 T N -1.139 113.096 114.554 -0.531 0.000 2.841 157 T HA 0.684 5.046 4.350 0.019 0.000 0.296 157 T C -0.670 173.706 174.700 -0.539 0.000 1.166 157 T CA -0.592 61.191 62.100 -0.528 0.000 1.007 157 T CB 0.762 69.216 68.868 -0.691 0.000 1.253 157 T HN 0.273 nan 8.240 nan 0.000 0.511 158 F N 2.590 122.530 119.950 -0.016 0.000 2.411 158 F HA 0.506 5.044 4.527 0.019 0.000 0.350 158 F C -1.876 174.036 175.800 0.187 0.000 1.114 158 F CA -1.900 56.126 58.000 0.044 0.000 1.135 158 F CB 1.459 40.479 39.000 0.034 0.000 1.120 158 F HN 0.379 nan 8.300 nan 0.000 0.495 159 P HA 0.294 nan 4.420 nan 0.000 0.281 159 P C -2.754 174.672 177.300 0.210 0.000 1.264 159 P CA -2.140 61.187 63.100 0.377 0.000 0.824 159 P CB 0.442 32.293 31.700 0.251 0.000 1.092 160 P HA 0.165 nan 4.420 nan 0.000 0.274 160 P C 0.254 177.545 177.300 -0.015 0.000 1.231 160 P CA 0.181 63.273 63.100 -0.013 0.000 0.790 160 P CB 0.232 31.872 31.700 -0.101 0.000 0.951 161 G N 1.893 110.660 108.800 -0.055 0.000 2.395 161 G HA2 0.245 4.217 3.960 0.019 0.000 0.283 161 G HA3 0.245 4.217 3.960 0.019 0.000 0.283 161 G C 0.643 175.464 174.900 -0.132 0.000 1.178 161 G CA -0.499 44.569 45.100 -0.053 0.000 0.837 161 G HN 0.313 nan 8.290 nan 0.000 0.518 162 R N 1.168 121.549 120.500 -0.198 0.000 2.373 162 R HA 0.239 4.591 4.340 0.019 0.000 0.221 162 R C -0.435 175.342 176.300 -0.871 0.000 0.893 162 R CA 0.074 55.853 56.100 -0.535 0.000 1.049 162 R CB 0.247 30.144 30.300 -0.671 0.000 1.119 162 R HN 0.504 nan 8.270 nan 0.000 0.535 163 F N -0.765 119.168 119.950 -0.030 0.000 2.691 163 F HA 0.559 5.098 4.527 0.020 0.000 0.334 163 F C 1.016 176.773 175.800 -0.071 0.000 1.107 163 F CA -1.458 56.527 58.000 -0.026 0.000 0.991 163 F CB 0.645 39.633 39.000 -0.021 0.000 1.400 163 F HN -0.172 nan 8.300 nan 0.000 0.503 164 G N 0.712 109.605 108.800 0.154 0.000 2.372 164 G HA2 0.473 4.445 3.960 0.019 0.000 0.286 164 G HA3 0.473 4.445 3.960 0.019 0.000 0.286 164 G C -0.537 174.133 174.900 -0.383 0.000 1.153 164 G CA -0.264 44.732 45.100 -0.174 0.000 0.985 164 G HN 0.783 nan 8.290 nan 0.000 0.429 165 A N 2.986 125.520 122.820 -0.477 0.000 2.388 165 A HA 0.670 5.002 4.320 0.019 0.000 0.257 165 A C 0.145 177.484 177.584 -0.408 0.000 1.095 165 A CA -0.163 51.677 52.037 -0.328 0.000 0.791 165 A CB 0.404 19.273 19.000 -0.219 0.000 1.029 165 A HN 0.719 nan 8.150 nan 0.000 0.489 166 L N 1.540 122.645 121.223 -0.196 0.000 2.362 166 L HA 0.438 4.789 4.340 0.019 0.000 0.271 166 L C -0.806 176.032 176.870 -0.052 0.000 1.002 166 L CA -0.822 53.954 54.840 -0.106 0.000 0.818 166 L CB 2.137 44.178 42.059 -0.029 0.000 1.298 166 L HN 0.652 nan 8.230 nan 0.000 0.420 167 D N 3.307 123.695 120.400 -0.019 0.000 2.477 167 D HA 0.481 5.132 4.640 0.019 0.000 0.239 167 D C -0.779 175.526 176.300 0.009 0.000 1.102 167 D CA -0.149 53.846 54.000 -0.008 0.000 0.901 167 D CB 0.618 41.414 40.800 -0.006 0.000 1.026 167 D HN 0.255 nan 8.370 nan 0.000 0.515 168 I N 2.311 122.884 120.570 0.005 0.000 2.392 168 I HA 0.407 4.588 4.170 0.019 0.000 0.295 168 I C -0.150 175.971 176.117 0.007 0.000 0.985 168 I CA -0.702 60.605 61.300 0.011 0.000 1.221 168 I CB 1.792 39.798 38.000 0.011 0.000 1.366 168 I HN 0.132 nan 8.210 nan 0.000 0.467 169 Q N 4.601 124.406 119.800 0.010 0.000 2.268 169 Q HA 0.611 4.962 4.340 0.019 0.000 0.266 169 Q C -0.349 175.656 176.000 0.007 0.000 1.006 169 Q CA -0.155 55.652 55.803 0.007 0.000 0.824 169 Q CB 1.908 30.649 28.738 0.006 0.000 1.306 169 Q HN 0.827 nan 8.270 nan 0.000 0.424 170 A N 2.978 125.801 122.820 0.005 0.000 2.783 170 A HA 0.005 4.337 4.320 0.019 0.000 0.292 170 A C 1.229 178.817 177.584 0.007 0.000 1.495 170 A CA 1.723 53.763 52.037 0.005 0.000 0.787 170 A CB -2.304 16.699 19.000 0.005 0.000 1.017 170 A HN 2.307 nan 8.150 nan 0.000 0.516 171 G N -2.173 106.631 108.800 0.008 0.000 2.189 171 G HA2 -0.233 3.739 3.960 0.019 0.000 0.267 171 G HA3 -0.233 3.739 3.960 0.019 0.000 0.267 171 G C 0.069 174.977 174.900 0.014 0.000 0.975 171 G CA 1.599 46.705 45.100 0.010 0.000 0.644 171 G HN 2.174 nan 8.290 nan 0.000 0.537 172 Q N 0.234 120.043 119.800 0.015 0.000 2.293 172 Q HA 0.603 4.955 4.340 0.019 0.000 0.261 172 Q C -0.071 175.945 176.000 0.026 0.000 0.960 172 Q CA -0.827 54.988 55.803 0.019 0.000 0.882 172 Q CB 1.866 30.613 28.738 0.015 0.000 1.275 172 Q HN 0.261 nan 8.270 nan 0.000 0.445 173 V N 6.378 126.315 119.914 0.039 0.000 2.370 173 V HA 0.114 4.246 4.120 0.019 0.000 0.257 173 V C 1.055 177.181 176.094 0.053 0.000 1.064 173 V CA 0.109 62.443 62.300 0.057 0.000 0.975 173 V CB 0.262 32.142 31.823 0.095 0.000 1.067 173 V HN 0.885 nan 8.190 nan 0.000 0.485 174 R N 2.514 123.039 120.500 0.041 0.000 2.115 174 R HA 0.020 4.372 4.340 0.019 0.000 0.226 174 R C 0.847 177.175 176.300 0.047 0.000 1.100 174 R CA 1.147 57.267 56.100 0.034 0.000 0.980 174 R CB 0.176 30.488 30.300 0.021 0.000 0.875 174 R HN 0.722 nan 8.270 nan 0.000 0.445 175 S N -1.015 114.720 115.700 0.059 0.000 2.537 175 S HA 0.457 4.938 4.470 0.019 0.000 0.270 175 S C -1.485 173.185 174.600 0.117 0.000 1.142 175 S CA -0.989 57.258 58.200 0.078 0.000 0.870 175 S CB 1.650 64.872 63.200 0.037 0.000 1.112 175 S HN 0.125 nan 8.310 nan 0.000 0.466 176 F N 2.141 122.093 119.950 0.003 0.000 2.547 176 F HA 0.731 5.270 4.527 0.019 0.000 0.316 176 F C -0.818 174.986 175.800 0.006 0.000 1.121 176 F CA -0.188 57.816 58.000 0.007 0.000 0.911 176 F CB 1.942 40.947 39.000 0.008 0.000 1.179 176 F HN 0.645 nan 8.300 nan 0.000 0.443 177 Q N 4.221 123.734 119.800 -0.477 0.000 2.274 177 Q HA 0.208 4.560 4.340 0.019 0.000 0.268 177 Q C -1.402 174.375 176.000 -0.371 0.000 1.015 177 Q CA -0.770 54.901 55.803 -0.218 0.000 0.775 177 Q CB 1.973 30.629 28.738 -0.137 0.000 1.256 177 Q HN 0.723 nan 8.270 nan 0.000 0.442 178 E N 3.018 123.200 120.200 -0.030 0.000 2.217 178 E HA 0.103 4.465 4.350 0.019 0.000 0.279 178 E C -0.676 175.901 176.600 -0.039 0.000 1.068 178 E CA 0.200 56.622 56.400 0.037 0.000 0.882 178 E CB 0.200 30.024 29.700 0.207 0.000 1.039 178 E HN 0.421 nan 8.360 nan 0.000 0.418 179 K N 3.827 124.184 120.400 -0.071 0.000 3.777 179 K HA -0.171 4.161 4.320 0.019 0.000 0.276 179 K C -2.150 174.396 176.600 -0.090 0.000 0.877 179 K CA 0.433 56.670 56.287 -0.084 0.000 0.724 179 K CB -1.413 31.027 32.500 -0.100 0.000 1.589 179 K HN 0.483 nan 8.250 nan 0.000 0.444 180 P HA 0.060 nan 4.420 nan 0.000 0.274 180 P C -0.217 177.042 177.300 -0.068 0.000 1.237 180 P CA -0.347 62.706 63.100 -0.079 0.000 0.793 180 P CB 0.633 32.283 31.700 -0.083 0.000 0.977 181 K N 1.056 121.417 120.400 -0.065 0.000 2.942 181 K HA 0.228 4.560 4.320 0.019 0.000 0.249 181 K C 0.813 177.404 176.600 -0.014 0.000 0.911 181 K CA 0.451 56.712 56.287 -0.044 0.000 1.100 181 K CB -1.416 31.064 32.500 -0.034 0.000 0.952 181 K HN 0.836 nan 8.250 nan 0.000 0.467 182 G N 1.704 110.503 108.800 -0.002 0.000 3.295 182 G HA2 -0.244 3.727 3.960 0.019 0.000 0.627 182 G HA3 -0.244 3.727 3.960 0.019 0.000 0.627 182 G C -0.337 174.523 174.900 -0.066 0.000 0.847 182 G CA -0.128 45.002 45.100 0.051 0.000 0.907 182 G HN 0.452 nan 8.290 nan 0.000 0.502 183 D N 1.243 121.606 120.400 -0.061 0.000 2.602 183 D HA 0.363 5.015 4.640 0.019 0.000 0.265 183 D C 1.436 177.711 176.300 -0.041 0.000 1.454 183 D CA 1.315 55.190 54.000 -0.210 0.000 0.795 183 D CB -0.080 40.594 40.800 -0.210 0.000 1.140 183 D HN 0.708 nan 8.370 nan 0.000 0.486 184 G N 0.014 108.886 108.800 0.119 0.000 2.583 184 G HA2 0.555 4.526 3.960 0.019 0.000 0.214 184 G HA3 0.555 4.526 3.960 0.019 0.000 0.214 184 G C 0.096 175.136 174.900 0.234 0.000 2.072 184 G CA 0.238 45.420 45.100 0.137 0.000 0.745 184 G HN 0.272 nan 8.290 nan 0.000 0.762 185 A N 0.234 123.142 122.820 0.146 0.000 2.309 185 A HA 0.700 5.032 4.320 0.019 0.000 0.298 185 A C 0.242 177.829 177.584 0.006 0.000 1.165 185 A CA -0.377 51.705 52.037 0.074 0.000 0.821 185 A CB 0.291 19.306 19.000 0.024 0.000 1.102 185 A HN 0.437 nan 8.150 nan 0.000 0.500 186 M N 1.533 121.024 119.600 -0.182 0.000 2.240 186 M HA 0.313 4.805 4.480 0.019 0.000 0.333 186 M C -0.149 176.003 176.300 -0.246 0.000 1.110 186 M CA 0.193 55.243 55.300 -0.416 0.000 1.173 186 M CB 0.430 32.694 32.600 -0.560 0.000 1.458 186 M HN 0.711 nan 8.290 nan 0.000 0.458 187 I N -0.853 119.547 120.570 -0.283 0.000 3.445 187 I HA 0.489 4.671 4.170 0.019 0.000 0.303 187 I C -0.242 175.700 176.117 -0.290 0.000 1.129 187 I CA -1.156 60.016 61.300 -0.212 0.000 0.989 187 I CB 0.716 38.632 38.000 -0.141 0.000 1.314 187 I HN 0.507 nan 8.210 nan 0.000 0.488 188 N N 1.015 119.588 118.700 -0.213 0.000 2.400 188 N HA 0.276 5.028 4.740 0.019 0.000 0.267 188 N C 0.766 176.062 175.510 -0.357 0.000 1.208 188 N CA 0.434 53.361 53.050 -0.205 0.000 0.951 188 N CB 0.642 39.117 38.487 -0.021 0.000 1.227 188 N HN 0.915 nan 8.380 nan 0.000 0.488 189 G N 1.622 110.099 108.800 -0.539 0.000 3.042 189 G HA2 0.394 4.366 3.960 0.019 0.000 0.212 189 G HA3 0.394 4.366 3.960 0.019 0.000 0.212 189 G C 0.868 175.598 174.900 -0.284 0.000 1.166 189 G CA 0.258 44.856 45.100 -0.836 0.000 0.767 189 G HN 0.991 nan 8.290 nan 0.000 0.546 190 G N 0.495 109.126 108.800 -0.282 0.000 2.527 190 G HA2 -0.189 3.783 3.960 0.019 0.000 0.262 190 G HA3 -0.189 3.783 3.960 0.019 0.000 0.262 190 G C 0.403 174.853 174.900 -0.750 0.000 1.153 190 G CA -0.192 44.598 45.100 -0.516 0.000 0.954 190 G HN 0.917 nan 8.290 nan 0.000 0.552 191 F N -0.049 119.659 119.950 -0.403 0.000 2.783 191 F HA -0.116 4.422 4.527 0.019 0.000 0.222 191 F C 0.913 176.525 175.800 -0.313 0.000 1.028 191 F CA 0.906 58.742 58.000 -0.275 0.000 0.862 191 F CB -1.761 37.078 39.000 -0.268 0.000 0.744 191 F HN 0.481 nan 8.300 nan 0.000 0.850 192 F N -0.691 119.234 119.950 -0.042 0.000 2.406 192 F HA 0.531 5.069 4.527 0.019 0.000 0.327 192 F C 0.621 176.347 175.800 -0.124 0.000 1.153 192 F CA -0.875 57.103 58.000 -0.038 0.000 1.218 192 F CB 0.681 39.703 39.000 0.036 0.000 1.215 192 F HN -0.274 nan 8.300 nan 0.000 0.570 193 V N 3.651 123.542 119.914 -0.037 0.000 2.483 193 V HA 0.566 4.697 4.120 0.019 0.000 0.297 193 V C -0.471 175.218 176.094 -0.676 0.000 1.027 193 V CA -0.715 61.365 62.300 -0.367 0.000 0.855 193 V CB 1.413 33.012 31.823 -0.374 0.000 0.995 193 V HN 0.538 nan 8.190 nan 0.000 0.424 194 L N 3.545 124.320 121.223 -0.747 0.000 2.376 194 L HA 0.675 5.026 4.340 0.019 0.000 0.258 194 L C -0.657 175.977 176.870 -0.393 0.000 1.013 194 L CA -0.874 53.602 54.840 -0.607 0.000 0.822 194 L CB 2.449 44.072 42.059 -0.728 0.000 1.388 194 L HN 0.429 nan 8.230 nan 0.000 0.413 195 N N 1.371 120.076 118.700 0.008 0.000 2.509 195 N HA 0.317 5.069 4.740 0.019 0.000 0.287 195 N C -1.975 173.688 175.510 0.255 0.000 1.121 195 N CA -1.963 51.191 53.050 0.174 0.000 0.977 195 N CB 1.181 39.785 38.487 0.195 0.000 1.167 195 N HN 0.291 nan 8.380 nan 0.000 0.476 196 P HA -0.077 nan 4.420 nan 0.000 0.225 196 P C 0.758 178.141 177.300 0.138 0.000 1.148 196 P CA 1.052 64.314 63.100 0.270 0.000 0.779 196 P CB 0.116 31.880 31.700 0.106 0.000 0.780 197 S N -0.769 115.003 115.700 0.121 0.000 2.447 197 S HA -0.112 4.370 4.470 0.019 0.000 0.233 197 S C 1.931 176.590 174.600 0.098 0.000 1.006 197 S CA 1.120 59.371 58.200 0.085 0.000 0.957 197 S CB -1.809 61.434 63.200 0.072 0.000 0.773 197 S HN 0.194 nan 8.310 nan 0.000 0.507 198 V N 0.454 120.451 119.914 0.138 0.000 2.594 198 V HA -0.096 4.036 4.120 0.019 0.000 0.253 198 V C 2.038 178.232 176.094 0.167 0.000 1.069 198 V CA 1.327 63.733 62.300 0.177 0.000 1.082 198 V CB -1.205 30.783 31.823 0.274 0.000 0.680 198 V HN 0.444 nan 8.190 nan 0.000 0.469 199 I N 1.544 122.176 120.570 0.105 0.000 2.423 199 I HA -0.192 3.990 4.170 0.019 0.000 0.254 199 I C 2.162 178.308 176.117 0.049 0.000 1.151 199 I CA 1.824 63.153 61.300 0.048 0.000 1.421 199 I CB -0.729 37.251 38.000 -0.034 0.000 1.079 199 I HN 0.289 nan 8.210 nan 0.000 0.431 200 D N 0.757 121.186 120.400 0.049 0.000 2.263 200 D HA -0.113 4.539 4.640 0.019 0.000 0.208 200 D C 2.069 178.394 176.300 0.042 0.000 0.971 200 D CA 1.121 55.142 54.000 0.035 0.000 0.867 200 D CB -0.240 40.577 40.800 0.028 0.000 0.929 200 D HN 0.368 nan 8.370 nan 0.000 0.492 201 L N 0.190 121.452 121.223 0.065 0.000 2.554 201 L HA 0.117 4.469 4.340 0.019 0.000 0.226 201 L C 0.658 177.568 176.870 0.066 0.000 1.137 201 L CA 0.135 55.008 54.840 0.054 0.000 0.863 201 L CB -0.039 42.047 42.059 0.045 0.000 0.985 201 L HN -0.125 nan 8.230 nan 0.000 0.451 202 I N -0.137 120.483 120.570 0.083 0.000 2.304 202 I HA 0.079 4.260 4.170 0.019 0.000 0.291 202 I C 0.521 176.666 176.117 0.047 0.000 1.018 202 I CA -0.275 61.075 61.300 0.084 0.000 1.260 202 I CB 1.195 39.257 38.000 0.103 0.000 1.390 202 I HN -0.011 nan 8.210 nan 0.000 0.475 203 D N 4.477 124.903 120.400 0.043 0.000 2.137 203 D HA -0.020 4.632 4.640 0.019 0.000 0.202 203 D C 0.280 176.595 176.300 0.025 0.000 0.970 203 D CA 1.284 55.302 54.000 0.029 0.000 0.837 203 D CB 0.003 40.817 40.800 0.025 0.000 0.981 203 D HN 0.723 nan 8.370 nan 0.000 0.475 204 N N -1.233 117.485 118.700 0.031 0.000 3.378 204 N HA 0.020 4.772 4.740 0.019 0.000 0.294 204 N C -0.302 175.229 175.510 0.034 0.000 1.544 204 N CA -0.504 52.561 53.050 0.026 0.000 0.872 204 N CB 0.522 39.023 38.487 0.023 0.000 1.670 204 N HN -0.445 nan 8.380 nan 0.000 0.551 205 D N -0.335 120.083 120.400 0.030 0.000 2.190 205 D HA -0.070 4.581 4.640 0.019 0.000 0.200 205 D C 1.362 177.689 176.300 0.045 0.000 0.992 205 D CA 2.039 56.060 54.000 0.035 0.000 0.854 205 D CB -0.495 40.323 40.800 0.030 0.000 0.936 205 D HN 0.664 nan 8.370 nan 0.000 0.462 206 A N 0.017 122.862 122.820 0.041 0.000 2.238 206 A HA 0.062 4.394 4.320 0.019 0.000 0.208 206 A C 0.911 178.530 177.584 0.058 0.000 1.177 206 A CA 0.165 52.230 52.037 0.045 0.000 0.804 206 A CB -0.207 18.813 19.000 0.034 0.000 0.823 206 A HN 0.040 nan 8.150 nan 0.000 0.482 207 T N 1.753 116.348 114.554 0.068 0.000 2.834 207 T HA 0.292 4.653 4.350 0.019 0.000 0.298 207 T C 0.098 174.874 174.700 0.127 0.000 0.966 207 T CA 0.518 62.671 62.100 0.088 0.000 1.141 207 T CB 0.677 69.601 68.868 0.093 0.000 0.905 207 T HN 0.205 nan 8.240 nan 0.000 0.535 208 T N 4.546 119.175 114.554 0.126 0.000 2.733 208 T HA 0.102 4.464 4.350 0.019 0.000 0.294 208 T C 0.981 175.813 174.700 0.221 0.000 0.956 208 T CA -0.709 61.493 62.100 0.170 0.000 0.987 208 T CB 0.572 69.513 68.868 0.122 0.000 0.920 208 T HN 0.744 nan 8.240 nan 0.000 0.470 209 W N 3.365 124.713 121.300 0.079 0.000 2.304 209 W HA -0.225 4.448 4.660 0.021 0.000 0.315 209 W C 0.806 177.368 176.519 0.070 0.000 1.233 209 W CA 1.451 58.836 57.345 0.067 0.000 1.261 209 W CB 0.179 29.710 29.460 0.119 0.000 1.150 209 W HN 0.714 nan 8.180 nan 0.000 0.494 210 E N 0.460 120.720 120.200 0.099 0.000 2.515 210 E HA -0.136 4.225 4.350 0.019 0.000 0.201 210 E C 1.590 178.155 176.600 -0.057 0.000 1.071 210 E CA 0.716 57.107 56.400 -0.014 0.000 0.880 210 E CB -0.177 29.607 29.700 0.141 0.000 0.828 210 E HN 0.313 nan 8.360 nan 0.000 0.540 211 Q N -0.150 119.617 119.800 -0.054 0.000 3.074 211 Q HA 0.109 4.460 4.340 0.019 0.000 0.231 211 Q C 1.755 177.697 176.000 -0.097 0.000 1.167 211 Q CA 0.079 55.854 55.803 -0.046 0.000 0.313 211 Q CB -0.622 28.117 28.738 0.002 0.000 5.795 211 Q HN -0.000 nan 8.270 nan 0.000 0.323 212 E N 1.339 121.500 120.200 -0.064 0.000 2.065 212 E HA -0.195 4.167 4.350 0.019 0.000 0.201 212 E C -0.904 175.618 176.600 -0.130 0.000 1.016 212 E CA 2.057 58.414 56.400 -0.071 0.000 0.818 212 E CB -1.825 27.856 29.700 -0.032 0.000 0.749 212 E HN 0.314 nan 8.360 nan 0.000 0.453 213 P HA -0.186 nan 4.420 nan 0.000 0.212 213 P C 1.509 178.530 177.300 -0.465 0.000 1.178 213 P CA 1.274 64.182 63.100 -0.319 0.000 0.915 213 P CB -0.092 31.341 31.700 -0.443 0.000 0.788 214 L N -1.848 118.973 121.223 -0.671 0.000 2.012 214 L HA -0.186 4.166 4.340 0.019 0.000 0.210 214 L C 2.708 179.439 176.870 -0.232 0.000 1.073 214 L CA 1.722 56.255 54.840 -0.512 0.000 0.748 214 L CB -0.875 40.885 42.059 -0.499 0.000 0.891 214 L HN -0.043 nan 8.230 nan 0.000 0.431 215 M N -1.227 118.268 119.600 -0.175 0.000 2.149 215 M HA -0.181 4.311 4.480 0.019 0.000 0.261 215 M C 2.218 178.471 176.300 -0.079 0.000 1.064 215 M CA 1.827 57.068 55.300 -0.098 0.000 1.102 215 M CB -0.926 31.632 32.600 -0.071 0.000 1.369 215 M HN 0.224 nan 8.290 nan 0.000 0.408 216 T N 1.558 116.056 114.554 -0.094 0.000 2.708 216 T HA -0.081 4.280 4.350 0.019 0.000 0.266 216 T C 1.902 176.572 174.700 -0.050 0.000 1.037 216 T CA 1.186 63.248 62.100 -0.063 0.000 1.146 216 T CB -0.346 68.484 68.868 -0.064 0.000 0.865 216 T HN 0.297 nan 8.240 nan 0.000 0.435 217 L N 0.646 121.826 121.223 -0.072 0.000 2.042 217 L HA -0.158 4.194 4.340 0.019 0.000 0.210 217 L C 2.977 179.841 176.870 -0.010 0.000 1.076 217 L CA 1.379 56.198 54.840 -0.036 0.000 0.749 217 L CB -0.610 41.415 42.059 -0.056 0.000 0.893 217 L HN 0.258 nan 8.230 nan 0.000 0.432 218 A N -0.826 121.980 122.820 -0.024 0.000 1.858 218 A HA -0.294 4.037 4.320 0.019 0.000 0.216 218 A C 2.176 179.759 177.584 -0.001 0.000 1.190 218 A CA 1.812 53.848 52.037 -0.002 0.000 0.617 218 A CB -0.612 18.381 19.000 -0.012 0.000 0.827 218 A HN 0.376 nan 8.150 nan 0.000 0.443 219 Q N -0.240 119.552 119.800 -0.014 0.000 2.077 219 Q HA -0.225 4.127 4.340 0.019 0.000 0.206 219 Q C 2.032 178.030 176.000 -0.003 0.000 0.989 219 Q CA 2.293 58.090 55.803 -0.010 0.000 0.853 219 Q CB -0.391 28.336 28.738 -0.018 0.000 0.907 219 Q HN 0.766 nan 8.270 nan 0.000 0.418 220 Q N -1.737 118.061 119.800 -0.002 0.000 2.482 220 Q HA 0.093 4.445 4.340 0.019 0.000 0.209 220 Q C 0.521 176.529 176.000 0.012 0.000 0.961 220 Q CA 0.460 56.266 55.803 0.004 0.000 0.945 220 Q CB 0.182 28.923 28.738 0.005 0.000 1.012 220 Q HN 0.619 nan 8.270 nan 0.000 0.515 221 G N 1.060 109.870 108.800 0.016 0.000 2.147 221 G HA2 -0.240 3.732 3.960 0.019 0.000 0.244 221 G HA3 -0.240 3.732 3.960 0.019 0.000 0.244 221 G C 0.335 175.257 174.900 0.037 0.000 1.005 221 G CA 0.255 45.370 45.100 0.025 0.000 0.713 221 G HN 0.307 nan 8.290 nan 0.000 0.515 222 E N -1.098 119.126 120.200 0.040 0.000 2.465 222 E HA 0.272 4.633 4.350 0.019 0.000 0.195 222 E C 0.421 177.077 176.600 0.093 0.000 1.028 222 E CA -0.121 56.315 56.400 0.060 0.000 0.899 222 E CB 0.615 30.347 29.700 0.053 0.000 1.032 222 E HN 0.549 nan 8.360 nan 0.000 0.468 223 L N 1.324 122.600 121.223 0.088 0.000 2.372 223 L HA 0.357 4.708 4.340 0.019 0.000 0.274 223 L C -0.830 176.119 176.870 0.132 0.000 0.988 223 L CA -0.308 54.605 54.840 0.121 0.000 0.833 223 L CB 1.017 43.129 42.059 0.089 0.000 1.236 223 L HN -0.231 nan 8.230 nan 0.000 0.410 224 M N 3.762 123.478 119.600 0.192 0.000 2.528 224 M HA 0.706 5.198 4.480 0.019 0.000 0.318 224 M C -0.168 176.261 176.300 0.215 0.000 1.195 224 M CA -0.553 54.881 55.300 0.223 0.000 1.000 224 M CB 1.574 34.348 32.600 0.291 0.000 1.615 224 M HN 0.696 nan 8.290 nan 0.000 0.469 225 A N 2.027 124.942 122.820 0.159 0.000 2.319 225 A HA 0.657 4.988 4.320 0.019 0.000 0.310 225 A C -1.402 176.085 177.584 -0.163 0.000 1.152 225 A CA -0.568 51.477 52.037 0.013 0.000 0.783 225 A CB 0.579 19.557 19.000 -0.036 0.000 1.184 225 A HN 0.739 nan 8.150 nan 0.000 0.474 226 F N 2.526 122.182 119.950 -0.489 0.000 2.350 226 F HA 0.401 4.941 4.527 0.020 0.000 0.365 226 F C 0.300 175.850 175.800 -0.416 0.000 1.122 226 F CA -0.196 57.330 58.000 -0.791 0.000 1.139 226 F CB 0.713 39.214 39.000 -0.832 0.000 1.220 226 F HN 0.656 nan 8.300 nan 0.000 0.499 227 E N 4.331 124.232 120.200 -0.500 0.000 2.259 227 E HA 0.066 4.428 4.350 0.019 0.000 0.281 227 E C -1.137 175.353 176.600 -0.182 0.000 1.037 227 E CA -0.247 55.979 56.400 -0.290 0.000 0.854 227 E CB 0.595 30.136 29.700 -0.265 0.000 1.051 227 E HN 0.521 nan 8.360 nan 0.000 0.409 228 H N 4.902 123.889 119.070 -0.139 0.000 2.697 228 H HA 0.210 4.778 4.556 0.020 0.000 0.270 228 H C -1.988 173.350 175.328 0.017 0.000 1.188 228 H CA -2.527 53.515 56.048 -0.010 0.000 1.322 228 H CB 0.859 30.650 29.762 0.050 0.000 1.405 228 H HN 0.346 nan 8.280 nan 0.000 0.502 229 P HA 0.046 nan 4.420 nan 0.000 0.233 229 P C 0.938 178.252 177.300 0.023 0.000 1.167 229 P CA 0.524 63.713 63.100 0.149 0.000 0.770 229 P CB 0.431 32.225 31.700 0.157 0.000 0.837 230 G N -0.102 108.455 108.800 -0.406 0.000 2.546 230 G HA2 0.173 4.145 3.960 0.019 0.000 0.239 230 G HA3 0.173 4.145 3.960 0.019 0.000 0.239 230 G C -0.927 173.946 174.900 -0.046 0.000 1.476 230 G CA -0.674 44.256 45.100 -0.283 0.000 1.064 230 G HN 0.110 nan 8.290 nan 0.000 0.561 231 F N -0.033 119.991 119.950 0.123 0.000 2.578 231 F HA 0.419 4.957 4.527 0.019 0.000 0.381 231 F C -0.469 175.655 175.800 0.541 0.000 1.069 231 F CA -0.184 58.010 58.000 0.324 0.000 1.231 231 F CB 0.433 39.607 39.000 0.291 0.000 1.086 231 F HN 0.361 nan 8.300 nan 0.000 0.564 232 W N 8.389 129.275 121.300 -0.690 0.000 3.775 232 W HA 0.373 5.044 4.660 0.019 0.000 0.315 232 W C -2.173 174.009 176.519 -0.562 0.000 1.169 232 W CA -0.699 56.410 57.345 -0.393 0.000 1.266 232 W CB 0.663 30.126 29.460 0.005 0.000 1.269 232 W HN 0.530 nan 8.180 nan 0.000 0.471 233 Q N 8.013 127.057 119.800 -1.261 0.000 2.285 233 Q HA 0.616 4.968 4.340 0.019 0.000 0.269 233 Q C -2.784 172.586 176.000 -1.051 0.000 1.030 233 Q CA -1.866 53.303 55.803 -1.055 0.000 0.788 233 Q CB 3.371 31.845 28.738 -0.440 0.000 1.266 233 Q HN 0.183 nan 8.270 nan 0.000 0.438 234 P HA 0.317 nan 4.420 nan 0.000 0.287 234 P C -1.173 175.915 177.300 -0.354 0.000 1.270 234 P CA -0.624 62.100 63.100 -0.627 0.000 0.844 234 P CB 1.120 32.523 31.700 -0.496 0.000 1.068 235 M N 2.463 121.920 119.600 -0.239 0.000 2.268 235 M HA 0.202 4.694 4.480 0.019 0.000 0.340 235 M C -0.427 175.799 176.300 -0.123 0.000 1.099 235 M CA -0.139 55.059 55.300 -0.168 0.000 1.053 235 M CB 0.156 32.656 32.600 -0.167 0.000 1.284 235 M HN 0.150 nan 8.290 nan 0.000 0.410 236 D N 0.875 121.208 120.400 -0.112 0.000 2.525 236 D HA 0.110 4.762 4.640 0.019 0.000 0.248 236 D C 0.813 177.073 176.300 -0.067 0.000 1.000 236 D CA 0.908 54.858 54.000 -0.084 0.000 0.923 236 D CB 0.673 41.422 40.800 -0.086 0.000 1.101 236 D HN 0.590 nan 8.370 nan 0.000 0.493 237 T N -1.214 113.298 114.554 -0.070 0.000 2.948 237 T HA 0.330 4.692 4.350 0.019 0.000 0.285 237 T C 1.059 175.734 174.700 -0.040 0.000 1.019 237 T CA -0.768 61.298 62.100 -0.056 0.000 1.013 237 T CB 1.980 70.806 68.868 -0.070 0.000 1.117 237 T HN -0.121 nan 8.240 nan 0.000 0.533 238 L N 0.265 121.470 121.223 -0.029 0.000 2.156 238 L HA 0.287 4.638 4.340 0.019 0.000 0.208 238 L C 2.668 179.539 176.870 0.002 0.000 1.095 238 L CA 1.386 56.218 54.840 -0.014 0.000 0.770 238 L CB -0.898 41.154 42.059 -0.011 0.000 0.914 238 L HN 0.817 nan 8.230 nan 0.000 0.439 239 R N -0.366 120.129 120.500 -0.007 0.000 2.081 239 R HA -0.176 4.176 4.340 0.019 0.000 0.235 239 R C 1.860 178.188 176.300 0.047 0.000 1.131 239 R CA 1.838 57.943 56.100 0.007 0.000 0.960 239 R CB -0.312 29.969 30.300 -0.031 0.000 0.856 239 R HN 0.441 nan 8.270 nan 0.000 0.436 240 D N 0.435 120.844 120.400 0.016 0.000 2.087 240 D HA -0.210 4.442 4.640 0.019 0.000 0.192 240 D C 1.694 178.045 176.300 0.084 0.000 0.993 240 D CA 1.255 55.285 54.000 0.050 0.000 0.828 240 D CB -0.222 40.554 40.800 -0.039 0.000 0.968 240 D HN 0.211 nan 8.370 nan 0.000 0.448 241 K N 0.671 121.081 120.400 0.017 0.000 2.034 241 K HA -0.170 4.162 4.320 0.019 0.000 0.214 241 K C 2.106 178.733 176.600 0.044 0.000 1.051 241 K CA 1.304 57.592 56.287 0.000 0.000 0.931 241 K CB -0.274 32.214 32.500 -0.019 0.000 0.715 241 K HN -0.041 nan 8.250 nan 0.000 0.446 242 V N 0.731 120.688 119.914 0.071 0.000 2.332 242 V HA -0.267 3.865 4.120 0.019 0.000 0.248 242 V C 2.193 178.379 176.094 0.153 0.000 1.055 242 V CA 2.047 64.403 62.300 0.094 0.000 1.038 242 V CB -0.728 31.145 31.823 0.083 0.000 0.651 242 V HN 0.409 nan 8.190 nan 0.000 0.450 243 Y N 0.582 120.909 120.300 0.045 0.000 2.128 243 Y HA -0.233 4.329 4.550 0.020 0.000 0.284 243 Y C 2.184 178.168 175.900 0.140 0.000 1.154 243 Y CA 1.623 59.770 58.100 0.078 0.000 1.149 243 Y CB -0.535 37.961 38.460 0.059 0.000 0.976 243 Y HN 0.158 nan 8.280 nan 0.000 0.505 244 L N -0.114 121.092 121.223 -0.028 0.000 2.017 244 L HA -0.207 4.145 4.340 0.019 0.000 0.208 244 L C 2.523 179.468 176.870 0.125 0.000 1.073 244 L CA 1.932 56.743 54.840 -0.049 0.000 0.745 244 L CB -0.578 41.430 42.059 -0.086 0.000 0.894 244 L HN 0.185 nan 8.230 nan 0.000 0.432 245 E N 0.042 120.300 120.200 0.096 0.000 2.110 245 E HA -0.165 4.197 4.350 0.019 0.000 0.193 245 E C 2.118 178.822 176.600 0.173 0.000 0.988 245 E CA 1.279 57.770 56.400 0.151 0.000 0.804 245 E CB -0.224 29.531 29.700 0.090 0.000 0.745 245 E HN 0.409 nan 8.360 nan 0.000 0.458 246 G N 0.773 109.635 108.800 0.102 0.000 2.459 246 G HA2 -0.271 3.701 3.960 0.019 0.000 0.217 246 G HA3 -0.271 3.701 3.960 0.019 0.000 0.217 246 G C 1.536 176.463 174.900 0.046 0.000 1.183 246 G CA 0.884 46.030 45.100 0.077 0.000 0.776 246 G HN 0.240 nan 8.290 nan 0.000 0.552 247 L N -0.902 120.316 121.223 -0.008 0.000 2.013 247 L HA -0.155 4.197 4.340 0.019 0.000 0.212 247 L C 2.706 179.538 176.870 -0.062 0.000 1.073 247 L CA 1.617 56.411 54.840 -0.078 0.000 0.753 247 L CB -0.395 41.586 42.059 -0.131 0.000 0.890 247 L HN 0.492 nan 8.230 nan 0.000 0.432 248 W N 1.359 122.620 121.300 -0.064 0.000 2.378 248 W HA -0.205 4.467 4.660 0.019 0.000 0.313 248 W C 2.269 178.762 176.519 -0.043 0.000 1.197 248 W CA 1.853 59.172 57.345 -0.043 0.000 1.304 248 W CB -0.090 29.474 29.460 0.173 0.000 1.148 248 W HN 0.212 nan 8.180 nan 0.000 0.494 249 E N 0.336 120.632 120.200 0.160 0.000 2.058 249 E HA -0.247 4.115 4.350 0.019 0.000 0.194 249 E C 2.025 178.579 176.600 -0.076 0.000 0.997 249 E CA 1.709 58.141 56.400 0.054 0.000 0.801 249 E CB -0.372 29.387 29.700 0.098 0.000 0.746 249 E HN 0.136 nan 8.360 nan 0.000 0.450 250 K N -0.692 119.662 120.400 -0.078 0.000 2.442 250 K HA -0.044 4.288 4.320 0.019 0.000 0.198 250 K C 0.873 177.363 176.600 -0.183 0.000 1.044 250 K CA 0.550 56.773 56.287 -0.106 0.000 0.948 250 K CB 0.056 32.508 32.500 -0.080 0.000 0.762 250 K HN 0.315 nan 8.250 nan 0.000 0.472 251 G N 1.589 110.215 108.800 -0.290 0.000 2.160 251 G HA2 -0.287 3.685 3.960 0.019 0.000 0.244 251 G HA3 -0.287 3.685 3.960 0.019 0.000 0.244 251 G C 0.053 174.732 174.900 -0.369 0.000 1.022 251 G CA 0.404 45.276 45.100 -0.381 0.000 0.741 251 G HN 0.303 nan 8.290 nan 0.000 0.508 252 K N -0.011 120.175 120.400 -0.357 0.000 3.084 252 K HA 0.592 4.924 4.320 0.019 0.000 0.210 252 K C 0.641 176.969 176.600 -0.454 0.000 1.137 252 K CA 0.342 56.427 56.287 -0.337 0.000 1.010 252 K CB 1.034 33.407 32.500 -0.211 0.000 0.806 252 K HN 0.550 nan 8.250 nan 0.000 0.460 253 A N 1.508 123.916 122.820 -0.687 0.000 2.343 253 A HA 0.314 4.646 4.320 0.019 0.000 0.305 253 A C -1.856 175.108 177.584 -1.033 0.000 1.308 253 A CA -1.301 50.060 52.037 -1.125 0.000 0.949 253 A CB 0.212 18.186 19.000 -1.710 0.000 1.148 253 A HN 0.106 nan 8.150 nan 0.000 0.545 254 P HA -0.156 nan 4.420 nan 0.000 0.220 254 P C 1.151 178.270 177.300 -0.301 0.000 1.148 254 P CA 1.401 64.178 63.100 -0.538 0.000 0.803 254 P CB -0.047 31.348 31.700 -0.510 0.000 0.782 255 W N 0.652 121.807 121.300 -0.242 0.000 2.678 255 W HA 0.145 4.816 4.660 0.018 0.000 0.256 255 W C 0.565 176.959 176.519 -0.207 0.000 1.280 255 W CA 0.001 57.346 57.345 0.000 0.000 1.345 255 W CB -0.824 28.771 29.460 0.224 0.000 1.118 255 W HN -0.208 nan 8.180 nan 0.000 0.629 256 K N 2.684 122.382 120.400 -1.169 0.000 2.171 256 K HA 0.083 4.415 4.320 0.019 0.000 0.274 256 K C 0.521 176.440 176.600 -1.134 0.000 1.110 256 K CA 0.660 56.022 56.287 -1.542 0.000 0.952 256 K CB 0.097 31.794 32.500 -1.338 0.000 1.309 256 K HN 0.198 nan 8.250 nan 0.000 0.414 257 T N 0.099 114.135 114.554 -0.864 0.000 3.092 257 T HA 0.131 4.493 4.350 0.019 0.000 0.258 257 T C 0.224 174.841 174.700 -0.138 0.000 1.031 257 T CA -0.783 61.114 62.100 -0.338 0.000 0.925 257 T CB -0.362 68.466 68.868 -0.066 0.000 1.036 257 T HN 0.544 nan 8.240 nan 0.000 0.544 258 W N 0.726 122.022 121.300 -0.007 0.000 2.260 258 W HA 0.747 5.420 4.660 0.022 0.000 0.366 258 W C 0.383 176.906 176.519 0.007 0.000 1.315 258 W CA -1.413 55.940 57.345 0.012 0.000 1.458 258 W CB 0.436 29.928 29.460 0.053 0.000 1.255 258 W HN -0.140 nan 8.180 nan 0.000 0.671 259 E N 0.000 120.369 120.200 0.282 0.000 2.725 259 E HA 0.000 4.362 4.350 0.019 0.000 0.291 259 E CA 0.000 56.498 56.400 0.163 0.000 0.976 259 E CB 0.000 29.779 29.700 0.132 0.000 0.812 259 E HN 0.000 nan 8.360 nan 0.000 0.440