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 2iu5_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIITQKIIAK AFKDLMQSNA YHQISVSDIM QTAKIRRQTF YNYFQNQEEL DATA SEQUENCE LSWIFENDFA ELINDNSDYY GWQNELLLLL RYLDENQIFY QKIFVIDKNF DATA SEQUENCE EHFFLIQWEN LLDKVIFDQE KKSDYHWSDL EKSFICRYNA AAICAITRES DATA SEQUENCE IIRGNSLEKL YSQIVNLLLA QIKIFESL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.618 174.600 0.030 0.000 1.055 4 S CA 0.000 58.226 58.200 0.044 0.000 1.107 4 S CB 0.000 63.231 63.200 0.052 0.000 0.593 5 I N 3.391 123.994 120.570 0.056 0.000 2.423 5 I HA -0.071 4.090 4.170 -0.016 0.000 0.254 5 I C 2.146 178.273 176.117 0.017 0.000 1.151 5 I CA 1.150 62.502 61.300 0.088 0.000 1.421 5 I CB -0.817 37.251 38.000 0.113 0.000 1.079 5 I HN 0.766 nan 8.210 nan 0.000 0.431 6 I N 0.290 120.846 120.570 -0.023 0.000 2.163 6 I HA -0.321 3.839 4.170 -0.016 0.000 0.240 6 I C 2.360 178.411 176.117 -0.110 0.000 1.081 6 I CA 1.638 62.915 61.300 -0.039 0.000 1.353 6 I CB -0.115 37.869 38.000 -0.026 0.000 1.054 6 I HN 0.201 nan 8.210 nan 0.000 0.407 7 T N 0.490 114.922 114.554 -0.204 0.000 2.821 7 T HA -0.195 4.145 4.350 -0.016 0.000 0.267 7 T C 1.770 176.192 174.700 -0.464 0.000 1.046 7 T CA 1.336 63.246 62.100 -0.317 0.000 1.139 7 T CB -0.187 68.460 68.868 -0.368 0.000 0.871 7 T HN 0.460 nan 8.240 nan 0.000 0.454 8 Q N 0.571 120.000 119.800 -0.618 0.000 2.124 8 Q HA -0.047 4.284 4.340 -0.016 0.000 0.202 8 Q C 2.385 178.199 176.000 -0.310 0.000 0.977 8 Q CA 1.136 56.544 55.803 -0.658 0.000 0.850 8 Q CB -0.059 28.138 28.738 -0.903 0.000 0.901 8 Q HN 0.424 nan 8.270 nan 0.000 0.429 9 K N 0.270 120.627 120.400 -0.073 0.000 2.103 9 K HA -0.054 4.257 4.320 -0.016 0.000 0.204 9 K C 2.015 178.620 176.600 0.009 0.000 1.052 9 K CA 0.811 57.154 56.287 0.092 0.000 0.945 9 K CB 0.028 32.602 32.500 0.124 0.000 0.722 9 K HN 0.231 nan 8.250 nan 0.000 0.443 10 I N 1.073 121.614 120.570 -0.048 0.000 2.179 10 I HA -0.282 3.878 4.170 -0.016 0.000 0.242 10 I C 2.244 178.339 176.117 -0.037 0.000 1.088 10 I CA 1.282 62.557 61.300 -0.041 0.000 1.357 10 I CB -0.302 37.667 38.000 -0.051 0.000 1.051 10 I HN 0.091 nan 8.210 nan 0.000 0.409 11 I N 0.921 121.452 120.570 -0.065 0.000 2.179 11 I HA -0.288 3.872 4.170 -0.016 0.000 0.242 11 I C 2.828 178.928 176.117 -0.028 0.000 1.088 11 I CA 1.429 62.710 61.300 -0.032 0.000 1.357 11 I CB -0.501 37.493 38.000 -0.009 0.000 1.051 11 I HN 0.179 nan 8.210 nan 0.000 0.409 12 A N 0.898 123.688 122.820 -0.050 0.000 1.902 12 A HA -0.271 4.040 4.320 -0.016 0.000 0.217 12 A C 2.278 179.854 177.584 -0.012 0.000 1.181 12 A CA 2.131 54.170 52.037 0.003 0.000 0.623 12 A CB -0.496 18.599 19.000 0.159 0.000 0.818 12 A HN 0.311 nan 8.150 nan 0.000 0.443 13 K N 0.452 120.842 120.400 -0.017 0.000 2.063 13 K HA -0.042 4.268 4.320 -0.016 0.000 0.208 13 K C 1.927 178.501 176.600 -0.043 0.000 1.048 13 K CA 1.898 58.154 56.287 -0.052 0.000 0.928 13 K CB -0.625 31.858 32.500 -0.029 0.000 0.713 13 K HN 0.311 nan 8.250 nan 0.000 0.442 14 A N -0.005 122.815 122.820 -0.000 0.000 1.877 14 A HA -0.099 4.211 4.320 -0.016 0.000 0.216 14 A C 2.175 179.812 177.584 0.088 0.000 1.186 14 A CA 1.465 53.518 52.037 0.026 0.000 0.620 14 A CB -0.918 18.099 19.000 0.029 0.000 0.822 14 A HN 0.458 nan 8.150 nan 0.000 0.443 15 F N 0.937 120.833 119.950 -0.090 0.000 2.134 15 F HA -0.098 4.424 4.527 -0.010 0.000 0.299 15 F C 2.091 177.841 175.800 -0.084 0.000 1.097 15 F CA 1.700 59.651 58.000 -0.082 0.000 1.264 15 F CB -0.426 38.522 39.000 -0.086 0.000 1.001 15 F HN 0.167 nan 8.300 nan 0.000 0.479 16 K N -0.300 119.958 120.400 -0.236 0.000 2.063 16 K HA -0.238 4.072 4.320 -0.016 0.000 0.208 16 K C 1.853 178.314 176.600 -0.231 0.000 1.048 16 K CA 1.905 57.933 56.287 -0.431 0.000 0.928 16 K CB -0.491 31.653 32.500 -0.594 0.000 0.713 16 K HN 0.237 nan 8.250 nan 0.000 0.442 17 D N 0.759 121.078 120.400 -0.136 0.000 2.144 17 D HA -0.080 4.550 4.640 -0.016 0.000 0.200 17 D C 1.789 178.057 176.300 -0.053 0.000 0.978 17 D CA 0.704 54.656 54.000 -0.081 0.000 0.833 17 D CB 0.091 40.860 40.800 -0.052 0.000 0.961 17 D HN 0.040 nan 8.370 nan 0.000 0.470 18 L N -0.269 120.938 121.223 -0.027 0.000 2.131 18 L HA -0.111 4.220 4.340 -0.016 0.000 0.210 18 L C 2.363 179.210 176.870 -0.038 0.000 1.092 18 L CA 0.741 55.582 54.840 0.001 0.000 0.759 18 L CB -0.305 41.805 42.059 0.086 0.000 0.903 18 L HN 0.168 nan 8.230 nan 0.000 0.435 19 M N -1.197 118.330 119.600 -0.122 0.000 2.460 19 M HA -0.148 4.322 4.480 -0.016 0.000 0.263 19 M C 2.133 178.398 176.300 -0.058 0.000 1.071 19 M CA 0.933 56.158 55.300 -0.124 0.000 1.096 19 M CB -0.188 32.288 32.600 -0.207 0.000 1.408 19 M HN 0.282 nan 8.290 nan 0.000 0.463 20 Q N 0.082 119.854 119.800 -0.047 0.000 2.061 20 Q HA -0.150 4.181 4.340 -0.016 0.000 0.204 20 Q C 1.979 177.968 176.000 -0.019 0.000 0.984 20 Q CA 2.146 57.932 55.803 -0.028 0.000 0.846 20 Q CB -0.278 28.444 28.738 -0.028 0.000 0.902 20 Q HN 0.619 nan 8.270 nan 0.000 0.421 21 S N -1.723 113.967 115.700 -0.016 0.000 2.733 21 S HA 0.206 4.667 4.470 -0.016 0.000 0.247 21 S C -0.054 174.545 174.600 -0.001 0.000 1.043 21 S CA -0.638 57.558 58.200 -0.006 0.000 1.066 21 S CB 0.256 63.453 63.200 -0.005 0.000 1.045 21 S HN 0.122 nan 8.310 nan 0.000 0.586 22 N N 1.672 120.371 118.700 -0.002 0.000 2.269 22 N HA 0.705 5.436 4.740 -0.016 0.000 0.304 22 N C -0.729 174.791 175.510 0.016 0.000 1.072 22 N CA -0.445 52.611 53.050 0.009 0.000 0.802 22 N CB 1.646 40.141 38.487 0.013 0.000 1.348 22 N HN 0.361 nan 8.380 nan 0.000 0.484 23 A N 1.166 124.006 122.820 0.033 0.000 2.540 23 A HA -0.047 4.264 4.320 -0.016 0.000 0.239 23 A C 0.848 178.474 177.584 0.071 0.000 1.061 23 A CA 0.088 52.162 52.037 0.062 0.000 0.758 23 A CB -0.287 18.766 19.000 0.088 0.000 0.991 23 A HN 0.936 nan 8.150 nan 0.000 0.502 24 Y N 2.334 122.590 120.300 -0.074 0.000 2.096 24 Y HA -0.335 4.208 4.550 -0.012 0.000 0.278 24 Y C 2.125 177.971 175.900 -0.089 0.000 1.192 24 Y CA 2.879 60.904 58.100 -0.125 0.000 1.143 24 Y CB -0.225 38.055 38.460 -0.301 0.000 0.963 24 Y HN 0.820 nan 8.280 nan 0.000 0.505 25 H N -0.376 118.708 119.070 0.023 0.000 2.546 25 H HA 0.005 4.549 4.556 -0.019 0.000 0.277 25 H C 1.203 176.469 175.328 -0.103 0.000 1.004 25 H CA 1.380 57.376 56.048 -0.088 0.000 1.231 25 H CB 0.044 29.840 29.762 0.056 0.000 1.382 25 H HN 0.617 nan 8.280 nan 0.000 0.580 26 Q N 0.420 120.234 119.800 0.023 0.000 2.220 26 Q HA 0.240 4.570 4.340 -0.016 0.000 0.205 26 Q C -0.164 175.818 176.000 -0.030 0.000 0.865 26 Q CA -0.104 55.702 55.803 0.005 0.000 0.960 26 Q CB 0.877 29.631 28.738 0.027 0.000 1.097 26 Q HN 0.312 nan 8.270 nan 0.000 0.493 27 I N 1.635 122.163 120.570 -0.069 0.000 2.330 27 I HA 0.158 4.319 4.170 -0.016 0.000 0.289 27 I C 0.269 176.293 176.117 -0.154 0.000 1.001 27 I CA -0.570 60.700 61.300 -0.050 0.000 1.193 27 I CB 1.419 39.486 38.000 0.111 0.000 1.345 27 I HN 0.001 nan 8.210 nan 0.000 0.461 28 S N 4.667 120.277 115.700 -0.150 0.000 2.687 28 S HA 0.374 4.835 4.470 -0.016 0.000 0.283 28 S C 1.040 175.454 174.600 -0.311 0.000 1.170 28 S CA -0.847 57.226 58.200 -0.212 0.000 1.008 28 S CB 1.971 65.084 63.200 -0.146 0.000 1.026 28 S HN 0.337 nan 8.310 nan 0.000 0.541 29 V N 1.975 121.636 119.914 -0.421 0.000 2.392 29 V HA -0.180 3.930 4.120 -0.016 0.000 0.249 29 V C 2.726 178.587 176.094 -0.390 0.000 1.059 29 V CA 2.466 64.384 62.300 -0.636 0.000 1.051 29 V CB -1.439 29.852 31.823 -0.886 0.000 0.658 29 V HN 0.964 nan 8.190 nan 0.000 0.455 30 S N -0.036 115.522 115.700 -0.236 0.000 2.359 30 S HA -0.242 4.219 4.470 -0.016 0.000 0.224 30 S C 1.731 176.261 174.600 -0.115 0.000 1.035 30 S CA 1.721 59.837 58.200 -0.140 0.000 1.018 30 S CB -0.469 62.676 63.200 -0.091 0.000 0.876 30 S HN 0.637 nan 8.310 nan 0.000 0.448 31 D N 1.472 121.803 120.400 -0.116 0.000 2.092 31 D HA -0.063 4.567 4.640 -0.016 0.000 0.193 31 D C 1.898 178.159 176.300 -0.066 0.000 0.994 31 D CA 0.931 54.887 54.000 -0.074 0.000 0.828 31 D CB -0.507 40.258 40.800 -0.060 0.000 0.963 31 D HN 0.349 nan 8.370 nan 0.000 0.450 32 I N 0.497 121.000 120.570 -0.110 0.000 2.118 32 I HA -0.279 3.881 4.170 -0.016 0.000 0.241 32 I C 2.328 178.417 176.117 -0.045 0.000 1.070 32 I CA 0.958 62.212 61.300 -0.076 0.000 1.327 32 I CB -0.177 37.710 38.000 -0.188 0.000 1.034 32 I HN 0.000 nan 8.210 nan 0.000 0.405 33 M N -0.448 119.107 119.600 -0.074 0.000 2.254 33 M HA -0.152 4.319 4.480 -0.016 0.000 0.265 33 M C 2.239 178.529 176.300 -0.017 0.000 1.066 33 M CA 1.442 56.728 55.300 -0.025 0.000 1.123 33 M CB -1.163 31.418 32.600 -0.032 0.000 1.388 33 M HN 0.311 nan 8.290 nan 0.000 0.425 34 Q N -0.152 119.631 119.800 -0.029 0.000 2.050 34 Q HA -0.141 4.190 4.340 -0.016 0.000 0.202 34 Q C 1.787 177.780 176.000 -0.012 0.000 0.980 34 Q CA 2.084 57.876 55.803 -0.019 0.000 0.840 34 Q CB 0.107 28.831 28.738 -0.024 0.000 0.898 34 Q HN 0.458 nan 8.270 nan 0.000 0.424 35 T N 0.321 114.868 114.554 -0.011 0.000 2.746 35 T HA -0.127 4.214 4.350 -0.016 0.000 0.267 35 T C 1.675 176.374 174.700 -0.002 0.000 1.039 35 T CA 1.193 63.290 62.100 -0.004 0.000 1.142 35 T CB -0.257 68.613 68.868 0.003 0.000 0.866 35 T HN 0.400 nan 8.240 nan 0.000 0.444 36 A N 1.006 123.826 122.820 0.000 0.000 2.119 36 A HA 0.041 4.352 4.320 -0.016 0.000 0.217 36 A C 1.008 178.590 177.584 -0.002 0.000 1.153 36 A CA 0.778 52.815 52.037 -0.000 0.000 0.692 36 A CB -0.415 18.590 19.000 0.007 0.000 0.799 36 A HN 0.596 nan 8.150 nan 0.000 0.458 37 K N -1.475 118.924 120.400 -0.001 0.000 3.150 37 K HA -0.166 4.145 4.320 -0.016 0.000 0.267 37 K C -0.901 175.702 176.600 0.004 0.000 1.028 37 K CA 0.975 57.262 56.287 -0.000 0.000 0.753 37 K CB -1.942 30.557 32.500 -0.002 0.000 1.288 37 K HN 0.589 nan 8.250 nan 0.000 0.473 38 I N 0.844 121.420 120.570 0.010 0.000 2.619 38 I HA 0.238 4.399 4.170 -0.016 0.000 0.292 38 I C 0.337 176.473 176.117 0.030 0.000 1.100 38 I CA -1.264 60.048 61.300 0.020 0.000 1.043 38 I CB 1.843 39.858 38.000 0.025 0.000 1.239 38 I HN 0.076 nan 8.210 nan 0.000 0.420 39 R N 4.121 124.642 120.500 0.034 0.000 2.494 39 R HA -0.007 4.324 4.340 -0.016 0.000 0.291 39 R C 1.050 177.385 176.300 0.059 0.000 0.953 39 R CA -0.231 55.892 56.100 0.039 0.000 1.098 39 R CB 0.280 30.603 30.300 0.037 0.000 0.911 39 R HN 0.601 nan 8.270 nan 0.000 0.407 40 R N 2.342 122.873 120.500 0.050 0.000 2.113 40 R HA -0.301 4.030 4.340 -0.016 0.000 0.244 40 R C 2.012 178.393 176.300 0.135 0.000 1.142 40 R CA 2.241 58.377 56.100 0.060 0.000 0.953 40 R CB -0.110 30.212 30.300 0.037 0.000 0.860 40 R HN 0.762 nan 8.270 nan 0.000 0.438 41 Q N -0.580 119.312 119.800 0.153 0.000 2.364 41 Q HA -0.112 4.219 4.340 -0.016 0.000 0.207 41 Q C 1.107 177.246 176.000 0.231 0.000 0.970 41 Q CA 1.646 57.593 55.803 0.239 0.000 0.888 41 Q CB 0.177 28.998 28.738 0.138 0.000 0.951 41 Q HN 0.419 nan 8.270 nan 0.000 0.469 42 T N 0.686 115.335 114.554 0.158 0.000 2.833 42 T HA -0.149 4.192 4.350 -0.016 0.000 0.269 42 T C 1.147 175.952 174.700 0.174 0.000 1.054 42 T CA 1.016 63.199 62.100 0.138 0.000 1.135 42 T CB -0.422 68.529 68.868 0.138 0.000 0.869 42 T HN 0.389 nan 8.240 nan 0.000 0.466 43 F N 1.367 121.313 119.950 -0.006 0.000 2.111 43 F HA -0.282 4.238 4.527 -0.011 0.000 0.300 43 F C 1.593 177.285 175.800 -0.181 0.000 1.088 43 F CA 1.501 59.429 58.000 -0.120 0.000 1.243 43 F CB -0.403 38.351 39.000 -0.409 0.000 0.996 43 F HN 0.246 nan 8.300 nan 0.000 0.483 44 Y N -0.363 120.039 120.300 0.169 0.000 2.546 44 Y HA 0.041 4.584 4.550 -0.012 0.000 0.287 44 Y C 1.828 177.616 175.900 -0.186 0.000 1.158 44 Y CA 0.818 58.936 58.100 0.030 0.000 1.307 44 Y CB -1.084 37.438 38.460 0.104 0.000 1.036 44 Y HN 0.145 nan 8.280 nan 0.000 0.532 45 N N -1.112 117.466 118.700 -0.202 0.000 2.443 45 N HA -0.169 4.562 4.740 -0.016 0.000 0.184 45 N C 0.401 175.378 175.510 -0.888 0.000 1.037 45 N CA 1.302 54.019 53.050 -0.555 0.000 0.896 45 N CB -0.106 37.942 38.487 -0.732 0.000 0.959 45 N HN 0.358 nan 8.380 nan 0.000 0.442 46 Y N -1.711 118.222 120.300 -0.612 0.000 2.585 46 Y HA 0.332 4.872 4.550 -0.017 0.000 0.272 46 Y C -0.454 174.590 175.900 -1.426 0.000 1.119 46 Y CA -0.350 57.056 58.100 -1.157 0.000 1.255 46 Y CB 0.694 38.150 38.460 -1.674 0.000 1.284 46 Y HN -0.172 nan 8.280 nan 0.000 0.499 47 F N 0.052 119.719 119.950 -0.472 0.000 2.581 47 F HA 0.374 4.889 4.527 -0.020 0.000 0.311 47 F C 0.725 176.394 175.800 -0.218 0.000 1.113 47 F CA -1.438 56.271 58.000 -0.486 0.000 0.935 47 F CB 1.565 40.042 39.000 -0.870 0.000 1.232 47 F HN -0.262 nan 8.300 nan 0.000 0.445 48 Q N 1.325 121.241 119.800 0.194 0.000 2.172 48 Q HA -0.011 4.320 4.340 -0.016 0.000 0.200 48 Q C -0.094 176.184 176.000 0.464 0.000 0.964 48 Q CA 1.126 57.129 55.803 0.333 0.000 0.855 48 Q CB -0.069 28.795 28.738 0.211 0.000 0.918 48 Q HN 0.843 nan 8.270 nan 0.000 0.444 49 N N -2.381 116.554 118.700 0.393 0.000 3.261 49 N HA 0.002 4.733 4.740 -0.016 0.000 0.248 49 N C -0.147 175.510 175.510 0.246 0.000 1.498 49 N CA -0.487 52.766 53.050 0.338 0.000 0.884 49 N CB 0.261 38.872 38.487 0.207 0.000 1.428 49 N HN -0.350 nan 8.380 nan 0.000 0.517 50 Q N -0.368 119.471 119.800 0.065 0.000 2.124 50 Q HA -0.106 4.225 4.340 -0.016 0.000 0.202 50 Q C 1.370 177.435 176.000 0.108 0.000 0.977 50 Q CA 2.079 57.832 55.803 -0.084 0.000 0.850 50 Q CB -0.221 28.337 28.738 -0.300 0.000 0.901 50 Q HN 0.809 nan 8.270 nan 0.000 0.429 51 E N 1.253 121.565 120.200 0.186 0.000 2.085 51 E HA -0.228 4.113 4.350 -0.016 0.000 0.194 51 E C 1.528 178.185 176.600 0.094 0.000 0.994 51 E CA 1.524 58.027 56.400 0.172 0.000 0.801 51 E CB -0.041 29.760 29.700 0.168 0.000 0.743 51 E HN 0.406 nan 8.360 nan 0.000 0.453 52 E N -0.328 119.936 120.200 0.106 0.000 2.110 52 E HA -0.170 4.171 4.350 -0.016 0.000 0.193 52 E C 2.051 178.687 176.600 0.059 0.000 0.988 52 E CA 0.997 57.470 56.400 0.121 0.000 0.804 52 E CB -0.183 29.626 29.700 0.181 0.000 0.745 52 E HN 0.282 nan 8.360 nan 0.000 0.458 53 L N 0.913 122.053 121.223 -0.138 0.000 2.017 53 L HA -0.176 4.155 4.340 -0.016 0.000 0.208 53 L C 2.085 178.854 176.870 -0.168 0.000 1.073 53 L CA 1.393 55.927 54.840 -0.511 0.000 0.745 53 L CB -0.535 41.092 42.059 -0.718 0.000 0.894 53 L HN 0.082 nan 8.230 nan 0.000 0.432 54 L N -0.446 120.731 121.223 -0.077 0.000 1.990 54 L HA -0.233 4.098 4.340 -0.016 0.000 0.213 54 L C 2.687 179.121 176.870 -0.726 0.000 1.072 54 L CA 2.092 56.735 54.840 -0.328 0.000 0.755 54 L CB -1.377 40.547 42.059 -0.225 0.000 0.889 54 L HN 0.333 nan 8.230 nan 0.000 0.432 55 S N -1.853 113.658 115.700 -0.314 0.000 2.370 55 S HA -0.280 4.181 4.470 -0.016 0.000 0.226 55 S C 1.645 176.217 174.600 -0.046 0.000 1.033 55 S CA 1.540 59.652 58.200 -0.146 0.000 1.011 55 S CB -0.687 62.535 63.200 0.037 0.000 0.852 55 S HN 0.621 nan 8.310 nan 0.000 0.457 56 W N 2.031 123.269 121.300 -0.102 0.000 2.358 56 W HA -0.065 4.586 4.660 -0.014 0.000 0.303 56 W C 1.733 178.248 176.519 -0.006 0.000 1.208 56 W CA 1.041 58.396 57.345 0.017 0.000 1.274 56 W CB -0.395 29.162 29.460 0.161 0.000 1.138 56 W HN 0.197 nan 8.180 nan 0.000 0.515 57 I N -0.181 120.419 120.570 0.051 0.000 2.163 57 I HA -0.361 3.799 4.170 -0.016 0.000 0.243 57 I C 2.247 178.394 176.117 0.051 0.000 1.085 57 I CA 1.368 62.639 61.300 -0.048 0.000 1.347 57 I CB -0.787 37.193 38.000 -0.032 0.000 1.044 57 I HN -0.092 nan 8.210 nan 0.000 0.408 58 F N 1.109 121.147 119.950 0.146 0.000 2.095 58 F HA -0.196 4.322 4.527 -0.014 0.000 0.298 58 F C 2.668 178.639 175.800 0.286 0.000 1.104 58 F CA 1.146 59.316 58.000 0.284 0.000 1.232 58 F CB -1.174 37.740 39.000 -0.143 0.000 0.987 58 F HN 0.105 nan 8.300 nan 0.000 0.475 59 E N -0.025 120.290 120.200 0.191 0.000 2.072 59 E HA -0.211 4.130 4.350 -0.016 0.000 0.191 59 E C 1.941 178.548 176.600 0.013 0.000 0.985 59 E CA 1.306 57.817 56.400 0.185 0.000 0.801 59 E CB -0.666 29.064 29.700 0.050 0.000 0.750 59 E HN 0.445 nan 8.360 nan 0.000 0.452 60 N N 1.017 119.517 118.700 -0.333 0.000 2.171 60 N HA -0.143 4.587 4.740 -0.016 0.000 0.184 60 N C 1.423 176.773 175.510 -0.265 0.000 1.021 60 N CA 1.528 54.289 53.050 -0.481 0.000 0.854 60 N CB 0.114 37.878 38.487 -1.204 0.000 0.994 60 N HN -0.079 nan 8.380 nan 0.000 0.426 61 D N -0.587 119.696 120.400 -0.194 0.000 2.097 61 D HA -0.078 4.553 4.640 -0.016 0.000 0.197 61 D C 1.461 177.526 176.300 -0.391 0.000 0.984 61 D CA 0.974 54.801 54.000 -0.289 0.000 0.826 61 D CB -0.376 40.282 40.800 -0.236 0.000 0.973 61 D HN 0.310 nan 8.370 nan 0.000 0.460 62 F N 1.147 121.047 119.950 -0.083 0.000 2.259 62 F HA 0.017 4.534 4.527 -0.017 0.000 0.298 62 F C 2.413 178.135 175.800 -0.129 0.000 1.088 62 F CA 0.761 58.694 58.000 -0.112 0.000 1.358 62 F CB -0.437 38.584 39.000 0.035 0.000 1.040 62 F HN -0.093 nan 8.300 nan 0.000 0.505 63 A N -0.109 122.757 122.820 0.077 0.000 1.933 63 A HA -0.159 4.152 4.320 -0.016 0.000 0.218 63 A C 2.172 179.719 177.584 -0.063 0.000 1.175 63 A CA 1.595 53.630 52.037 -0.004 0.000 0.628 63 A CB -0.456 18.538 19.000 -0.009 0.000 0.814 63 A HN 0.214 nan 8.150 nan 0.000 0.444 64 E N 0.175 120.310 120.200 -0.109 0.000 2.072 64 E HA -0.115 4.226 4.350 -0.016 0.000 0.191 64 E C 2.005 178.527 176.600 -0.130 0.000 0.985 64 E CA 0.941 57.268 56.400 -0.122 0.000 0.801 64 E CB -0.527 29.088 29.700 -0.142 0.000 0.750 64 E HN 0.677 nan 8.360 nan 0.000 0.452 65 L N 0.137 121.249 121.223 -0.184 0.000 2.141 65 L HA -0.059 4.271 4.340 -0.016 0.000 0.209 65 L C 2.330 179.159 176.870 -0.069 0.000 1.094 65 L CA 0.784 55.524 54.840 -0.166 0.000 0.763 65 L CB -0.116 41.753 42.059 -0.317 0.000 0.908 65 L HN 0.092 nan 8.230 nan 0.000 0.437 66 I N -1.034 119.498 120.570 -0.064 0.000 3.172 66 I HA -0.049 4.111 4.170 -0.016 0.000 0.278 66 I C 1.416 177.512 176.117 -0.035 0.000 1.174 66 I CA 0.618 61.894 61.300 -0.040 0.000 1.445 66 I CB -0.049 37.909 38.000 -0.070 0.000 1.175 66 I HN 0.320 nan 8.210 nan 0.000 0.447 67 N N 0.065 118.736 118.700 -0.049 0.000 2.294 67 N HA -0.038 4.692 4.740 -0.016 0.000 0.186 67 N C 0.550 176.030 175.510 -0.051 0.000 1.107 67 N CA 0.461 53.481 53.050 -0.051 0.000 0.884 67 N CB 0.504 38.959 38.487 -0.053 0.000 1.030 67 N HN 0.162 nan 8.380 nan 0.000 0.482 68 D N 0.879 121.242 120.400 -0.061 0.000 2.460 68 D HA 0.105 4.736 4.640 -0.016 0.000 0.229 68 D C -0.474 175.768 176.300 -0.098 0.000 1.170 68 D CA -0.173 53.785 54.000 -0.069 0.000 0.827 68 D CB -0.198 40.559 40.800 -0.072 0.000 0.973 68 D HN 0.028 nan 8.370 nan 0.000 0.496 69 N N -0.311 118.332 118.700 -0.094 0.000 2.477 69 N HA 0.184 4.914 4.740 -0.016 0.000 0.284 69 N C -0.009 175.454 175.510 -0.078 0.000 1.182 69 N CA -0.438 52.513 53.050 -0.165 0.000 0.949 69 N CB 1.424 39.816 38.487 -0.158 0.000 1.204 69 N HN 0.068 nan 8.380 nan 0.000 0.526 70 S N -0.328 115.323 115.700 -0.083 0.000 2.579 70 S HA 0.072 4.533 4.470 -0.016 0.000 0.275 70 S C 0.561 175.220 174.600 0.098 0.000 1.345 70 S CA -0.396 57.824 58.200 0.033 0.000 1.031 70 S CB 0.734 63.975 63.200 0.068 0.000 0.892 70 S HN 0.358 nan 8.310 nan 0.000 0.529 71 D N 0.551 121.013 120.400 0.104 0.000 2.228 71 D HA -0.110 4.521 4.640 -0.016 0.000 0.203 71 D C 0.741 176.938 176.300 -0.172 0.000 0.988 71 D CA 1.709 55.697 54.000 -0.021 0.000 0.864 71 D CB -0.224 40.568 40.800 -0.013 0.000 0.928 71 D HN 0.785 nan 8.370 nan 0.000 0.469 72 Y N -1.408 118.987 120.300 0.158 0.000 2.467 72 Y HA 0.054 4.594 4.550 -0.015 0.000 0.250 72 Y C 1.456 177.464 175.900 0.180 0.000 1.155 72 Y CA -0.594 57.599 58.100 0.155 0.000 1.249 72 Y CB 0.038 38.566 38.460 0.113 0.000 1.146 72 Y HN -0.120 nan 8.280 nan 0.000 0.524 73 Y N 1.270 121.645 120.300 0.125 0.000 2.114 73 Y HA 0.058 4.599 4.550 -0.016 0.000 0.282 73 Y C 1.507 177.442 175.900 0.058 0.000 1.165 73 Y CA 1.439 59.587 58.100 0.079 0.000 1.148 73 Y CB -0.508 37.984 38.460 0.053 0.000 0.972 73 Y HN 0.122 nan 8.280 nan 0.000 0.504 74 G N -1.918 106.950 108.800 0.112 0.000 2.692 74 G HA2 -0.237 3.714 3.960 -0.016 0.000 0.686 74 G HA3 -0.237 3.714 3.960 -0.016 0.000 0.686 74 G C 0.502 175.401 174.900 -0.000 0.000 1.243 74 G CA -0.323 44.790 45.100 0.022 0.000 0.782 74 G HN 0.747 nan 8.290 nan 0.000 0.625 75 W N 0.805 122.125 121.300 0.032 0.000 2.374 75 W HA -0.113 4.537 4.660 -0.016 0.000 0.288 75 W C 1.627 178.175 176.519 0.049 0.000 1.218 75 W CA 1.559 58.932 57.345 0.046 0.000 1.245 75 W CB -0.562 28.932 29.460 0.056 0.000 1.126 75 W HN 0.757 nan 8.180 nan 0.000 0.545 76 Q N 0.990 120.379 119.800 -0.684 0.000 2.046 76 Q HA -0.177 4.153 4.340 -0.016 0.000 0.200 76 Q C 2.177 178.083 176.000 -0.156 0.000 0.975 76 Q CA 1.914 57.369 55.803 -0.580 0.000 0.836 76 Q CB -0.377 27.903 28.738 -0.763 0.000 0.896 76 Q HN 0.199 nan 8.270 nan 0.000 0.428 77 N N 0.665 119.153 118.700 -0.353 0.000 2.166 77 N HA -0.149 4.581 4.740 -0.016 0.000 0.186 77 N C 1.446 176.805 175.510 -0.252 0.000 1.019 77 N CA 1.073 53.828 53.050 -0.493 0.000 0.856 77 N CB -0.064 37.690 38.487 -1.222 0.000 0.993 77 N HN 0.330 nan 8.380 nan 0.000 0.426 78 E N 0.377 120.521 120.200 -0.094 0.000 2.077 78 E HA -0.160 4.181 4.350 -0.016 0.000 0.193 78 E C 1.908 178.634 176.600 0.209 0.000 0.989 78 E CA 0.585 57.094 56.400 0.181 0.000 0.800 78 E CB -0.148 29.688 29.700 0.226 0.000 0.746 78 E HN 0.152 nan 8.360 nan 0.000 0.452 79 L N 1.126 122.512 121.223 0.272 0.000 2.017 79 L HA -0.169 4.162 4.340 -0.016 0.000 0.208 79 L C 2.248 179.338 176.870 0.367 0.000 1.073 79 L CA 1.364 56.434 54.840 0.383 0.000 0.745 79 L CB -0.479 41.855 42.059 0.460 0.000 0.894 79 L HN 0.109 nan 8.230 nan 0.000 0.432 80 L N -1.145 120.254 121.223 0.292 0.000 2.046 80 L HA -0.181 4.150 4.340 -0.016 0.000 0.208 80 L C 2.266 179.213 176.870 0.128 0.000 1.077 80 L CA 1.644 56.556 54.840 0.120 0.000 0.747 80 L CB -0.645 41.277 42.059 -0.228 0.000 0.896 80 L HN 0.279 nan 8.230 nan 0.000 0.432 81 L N -1.053 120.255 121.223 0.142 0.000 2.083 81 L HA -0.194 4.137 4.340 -0.016 0.000 0.209 81 L C 2.353 179.329 176.870 0.177 0.000 1.083 81 L CA 1.644 56.580 54.840 0.160 0.000 0.752 81 L CB -0.711 41.470 42.059 0.203 0.000 0.899 81 L HN 0.251 nan 8.230 nan 0.000 0.433 82 L N -1.653 119.682 121.223 0.187 0.000 2.017 82 L HA -0.238 4.092 4.340 -0.016 0.000 0.208 82 L C 2.381 179.452 176.870 0.335 0.000 1.073 82 L CA 1.125 56.084 54.840 0.198 0.000 0.745 82 L CB -0.421 41.722 42.059 0.140 0.000 0.894 82 L HN 0.232 nan 8.230 nan 0.000 0.432 83 L N -0.853 120.580 121.223 0.350 0.000 2.046 83 L HA -0.205 4.125 4.340 -0.016 0.000 0.208 83 L C 2.763 179.786 176.870 0.254 0.000 1.077 83 L CA 1.245 56.290 54.840 0.341 0.000 0.747 83 L CB -0.503 41.749 42.059 0.322 0.000 0.896 83 L HN 0.195 nan 8.230 nan 0.000 0.432 84 R N -1.074 119.548 120.500 0.204 0.000 2.092 84 R HA -0.204 4.126 4.340 -0.016 0.000 0.231 84 R C 2.307 178.708 176.300 0.168 0.000 1.119 84 R CA 1.610 57.801 56.100 0.152 0.000 0.970 84 R CB -0.478 29.889 30.300 0.113 0.000 0.864 84 R HN 0.313 nan 8.270 nan 0.000 0.440 85 Y N 1.461 121.812 120.300 0.085 0.000 2.181 85 Y HA -0.163 4.377 4.550 -0.016 0.000 0.288 85 Y C 1.822 177.800 175.900 0.129 0.000 1.146 85 Y CA 1.424 59.562 58.100 0.063 0.000 1.164 85 Y CB -0.183 38.265 38.460 -0.020 0.000 0.982 85 Y HN -0.070 nan 8.280 nan 0.000 0.515 86 L N -0.054 121.277 121.223 0.179 0.000 2.083 86 L HA -0.207 4.124 4.340 -0.016 0.000 0.209 86 L C 2.091 179.035 176.870 0.124 0.000 1.083 86 L CA 1.370 56.304 54.840 0.157 0.000 0.752 86 L CB -0.602 41.665 42.059 0.347 0.000 0.899 86 L HN 0.213 nan 8.230 nan 0.000 0.433 87 D N -0.011 120.461 120.400 0.119 0.000 2.097 87 D HA -0.226 4.405 4.640 -0.016 0.000 0.195 87 D C 2.047 178.372 176.300 0.041 0.000 0.989 87 D CA 1.232 55.287 54.000 0.091 0.000 0.827 87 D CB 0.014 40.868 40.800 0.089 0.000 0.966 87 D HN 0.374 nan 8.370 nan 0.000 0.456 88 E N 0.189 120.387 120.200 -0.003 0.000 2.204 88 E HA -0.104 4.237 4.350 -0.016 0.000 0.195 88 E C 0.661 177.215 176.600 -0.077 0.000 0.990 88 E CA 0.702 57.078 56.400 -0.040 0.000 0.821 88 E CB 0.188 29.856 29.700 -0.054 0.000 0.750 88 E HN 0.123 nan 8.360 nan 0.000 0.477 89 N N 0.654 119.293 118.700 -0.102 0.000 2.328 89 N HA -0.015 4.715 4.740 -0.016 0.000 0.247 89 N C 0.799 176.399 175.510 0.150 0.000 1.165 89 N CA -0.047 52.977 53.050 -0.043 0.000 0.873 89 N CB 0.695 39.086 38.487 -0.161 0.000 1.125 89 N HN 0.288 nan 8.380 nan 0.000 0.513 90 Q N 0.656 120.527 119.800 0.118 0.000 2.084 90 Q HA -0.081 4.249 4.340 -0.016 0.000 0.202 90 Q C 1.605 177.682 176.000 0.128 0.000 0.978 90 Q CA 1.272 57.170 55.803 0.160 0.000 0.844 90 Q CB 0.225 29.033 28.738 0.116 0.000 0.898 90 Q HN 0.187 nan 8.270 nan 0.000 0.426 91 I N 0.280 120.894 120.570 0.074 0.000 2.286 91 I HA -0.202 3.958 4.170 -0.016 0.000 0.245 91 I C 2.148 178.267 176.117 0.003 0.000 1.104 91 I CA 0.943 62.265 61.300 0.037 0.000 1.397 91 I CB -1.362 36.650 38.000 0.020 0.000 1.072 91 I HN 0.279 nan 8.210 nan 0.000 0.417 92 F N 1.738 121.573 119.950 -0.191 0.000 2.065 92 F HA -0.302 4.214 4.527 -0.018 0.000 0.298 92 F C 2.545 178.078 175.800 -0.444 0.000 1.112 92 F CA 1.843 59.623 58.000 -0.368 0.000 1.212 92 F CB -0.836 37.861 39.000 -0.505 0.000 0.975 92 F HN 0.011 nan 8.300 nan 0.000 0.476 93 Y N 0.643 120.815 120.300 -0.213 0.000 2.293 93 Y HA -0.199 4.342 4.550 -0.014 0.000 0.291 93 Y C 2.602 178.359 175.900 -0.238 0.000 1.137 93 Y CA 1.623 59.478 58.100 -0.408 0.000 1.202 93 Y CB -1.055 37.269 38.460 -0.227 0.000 0.990 93 Y HN 0.223 nan 8.280 nan 0.000 0.537 94 Q N 0.174 120.016 119.800 0.069 0.000 2.096 94 Q HA -0.270 4.061 4.340 -0.016 0.000 0.204 94 Q C 2.218 178.213 176.000 -0.007 0.000 0.982 94 Q CA 1.883 57.751 55.803 0.108 0.000 0.850 94 Q CB -0.193 28.585 28.738 0.068 0.000 0.901 94 Q HN 0.427 nan 8.270 nan 0.000 0.422 95 K N 0.222 120.523 120.400 -0.164 0.000 2.103 95 K HA -0.121 4.189 4.320 -0.016 0.000 0.204 95 K C 1.918 178.328 176.600 -0.316 0.000 1.052 95 K CA 0.708 56.867 56.287 -0.213 0.000 0.945 95 K CB 0.145 32.488 32.500 -0.260 0.000 0.722 95 K HN 0.073 nan 8.250 nan 0.000 0.443 96 I N 0.846 121.083 120.570 -0.556 0.000 2.286 96 I HA -0.215 3.946 4.170 -0.016 0.000 0.248 96 I C 1.819 177.675 176.117 -0.434 0.000 1.115 96 I CA 1.354 62.247 61.300 -0.678 0.000 1.392 96 I CB -1.041 36.283 38.000 -1.126 0.000 1.065 96 I HN 0.100 nan 8.210 nan 0.000 0.418 97 F N 0.349 120.184 119.950 -0.192 0.000 2.451 97 F HA -0.101 4.417 4.527 -0.015 0.000 0.299 97 F C 2.410 178.185 175.800 -0.041 0.000 1.101 97 F CA 0.656 58.622 58.000 -0.057 0.000 1.436 97 F CB -0.923 38.067 39.000 -0.017 0.000 1.074 97 F HN -0.143 nan 8.300 nan 0.000 0.553 98 V N 0.750 120.707 119.914 0.072 0.000 2.302 98 V HA -0.205 3.905 4.120 -0.016 0.000 0.243 98 V C 2.156 178.255 176.094 0.009 0.000 1.036 98 V CA 1.956 64.281 62.300 0.040 0.000 1.020 98 V CB -0.449 31.381 31.823 0.012 0.000 0.657 98 V HN 0.398 nan 8.190 nan 0.000 0.453 99 I N -2.344 118.181 120.570 -0.075 0.000 3.603 99 I HA 0.261 4.421 4.170 -0.016 0.000 0.297 99 I C 0.451 176.509 176.117 -0.099 0.000 1.269 99 I CA 0.669 61.909 61.300 -0.099 0.000 1.361 99 I CB 0.331 38.177 38.000 -0.257 0.000 1.063 99 I HN 0.195 nan 8.210 nan 0.000 0.448 100 D N 1.533 121.883 120.400 -0.084 0.000 2.375 100 D HA 0.217 4.847 4.640 -0.016 0.000 0.259 100 D C 0.345 176.679 176.300 0.055 0.000 1.235 100 D CA -0.370 53.608 54.000 -0.036 0.000 0.924 100 D CB 1.349 42.107 40.800 -0.070 0.000 1.143 100 D HN -0.144 nan 8.370 nan 0.000 0.529 101 K N 1.310 121.758 120.400 0.080 0.000 2.525 101 K HA 0.164 4.475 4.320 -0.016 0.000 0.192 101 K C 0.875 177.593 176.600 0.197 0.000 1.029 101 K CA 0.255 56.633 56.287 0.153 0.000 1.029 101 K CB 0.124 32.705 32.500 0.136 0.000 0.814 101 K HN 0.197 nan 8.250 nan 0.000 0.503 102 N N -1.017 117.688 118.700 0.008 0.000 2.299 102 N HA 0.005 4.736 4.740 -0.016 0.000 0.187 102 N C 0.833 176.169 175.510 -0.290 0.000 1.099 102 N CA 0.056 52.836 53.050 -0.449 0.000 0.867 102 N CB 0.035 38.291 38.487 -0.385 0.000 0.974 102 N HN 0.131 nan 8.380 nan 0.000 0.477 103 F N 2.075 121.944 119.950 -0.134 0.000 2.234 103 F HA -0.060 4.457 4.527 -0.016 0.000 0.299 103 F C 2.190 178.045 175.800 0.092 0.000 1.087 103 F CA 1.241 59.138 58.000 -0.171 0.000 1.340 103 F CB 0.065 38.797 39.000 -0.447 0.000 1.031 103 F HN 0.066 nan 8.300 nan 0.000 0.500 104 E N -0.490 119.867 120.200 0.261 0.000 2.118 104 E HA -0.278 4.062 4.350 -0.016 0.000 0.195 104 E C 2.081 178.825 176.600 0.240 0.000 0.992 104 E CA 1.855 58.445 56.400 0.317 0.000 0.804 104 E CB -0.404 29.521 29.700 0.374 0.000 0.741 104 E HN 0.712 nan 8.360 nan 0.000 0.458 105 H N -1.088 117.975 119.070 -0.013 0.000 2.321 105 H HA -0.134 4.414 4.556 -0.014 0.000 0.300 105 H C 2.164 177.435 175.328 -0.094 0.000 1.087 105 H CA 0.933 56.963 56.048 -0.031 0.000 1.319 105 H CB -0.401 29.366 29.762 0.007 0.000 1.379 105 H HN 0.241 nan 8.280 nan 0.000 0.501 106 F N 1.684 121.533 119.950 -0.169 0.000 2.102 106 F HA -0.246 4.274 4.527 -0.013 0.000 0.298 106 F C 2.370 177.884 175.800 -0.476 0.000 1.105 106 F CA 0.982 58.783 58.000 -0.331 0.000 1.239 106 F CB -0.487 38.267 39.000 -0.410 0.000 0.991 106 F HN -0.026 nan 8.300 nan 0.000 0.474 107 F N 0.544 120.007 119.950 -0.812 0.000 2.095 107 F HA -0.216 4.302 4.527 -0.015 0.000 0.298 107 F C 2.149 177.694 175.800 -0.425 0.000 1.104 107 F CA 1.707 59.220 58.000 -0.812 0.000 1.232 107 F CB -1.082 37.559 39.000 -0.599 0.000 0.987 107 F HN 0.109 nan 8.300 nan 0.000 0.475 108 L N 0.369 121.495 121.223 -0.161 0.000 2.042 108 L HA -0.199 4.132 4.340 -0.016 0.000 0.210 108 L C 2.247 178.982 176.870 -0.225 0.000 1.076 108 L CA 1.802 56.571 54.840 -0.119 0.000 0.749 108 L CB -0.880 41.135 42.059 -0.073 0.000 0.893 108 L HN 0.217 nan 8.230 nan 0.000 0.432 109 I N -0.736 119.642 120.570 -0.319 0.000 2.286 109 I HA -0.300 3.861 4.170 -0.016 0.000 0.248 109 I C 2.438 178.282 176.117 -0.455 0.000 1.115 109 I CA 0.814 61.907 61.300 -0.346 0.000 1.392 109 I CB -0.404 37.386 38.000 -0.351 0.000 1.065 109 I HN 0.375 nan 8.210 nan 0.000 0.418 110 Q N -0.185 119.185 119.800 -0.718 0.000 2.084 110 Q HA -0.222 4.108 4.340 -0.016 0.000 0.202 110 Q C 2.001 177.635 176.000 -0.609 0.000 0.978 110 Q CA 1.886 57.234 55.803 -0.758 0.000 0.844 110 Q CB -0.732 27.355 28.738 -1.086 0.000 0.898 110 Q HN 0.626 nan 8.270 nan 0.000 0.426 111 W N 1.530 122.569 121.300 -0.435 0.000 2.402 111 W HA -0.090 4.561 4.660 -0.016 0.000 0.286 111 W C 2.159 178.520 176.519 -0.263 0.000 1.221 111 W CA 0.539 57.683 57.345 -0.335 0.000 1.257 111 W CB -0.039 29.185 29.460 -0.394 0.000 1.120 111 W HN 0.263 nan 8.180 nan 0.000 0.551 112 E N 0.363 120.520 120.200 -0.072 0.000 2.077 112 E HA -0.211 4.129 4.350 -0.016 0.000 0.193 112 E C 1.607 178.129 176.600 -0.131 0.000 0.989 112 E CA 1.397 57.729 56.400 -0.113 0.000 0.800 112 E CB -0.521 29.096 29.700 -0.138 0.000 0.746 112 E HN 0.509 nan 8.360 nan 0.000 0.452 113 N N 0.566 119.166 118.700 -0.168 0.000 2.120 113 N HA -0.172 4.558 4.740 -0.016 0.000 0.188 113 N C 1.885 177.327 175.510 -0.114 0.000 1.024 113 N CA 0.521 53.477 53.050 -0.157 0.000 0.852 113 N CB -0.061 38.311 38.487 -0.192 0.000 1.003 113 N HN 0.019 nan 8.380 nan 0.000 0.424 114 L N 1.082 122.253 121.223 -0.088 0.000 2.046 114 L HA -0.064 4.267 4.340 -0.016 0.000 0.208 114 L C 1.822 178.674 176.870 -0.031 0.000 1.077 114 L CA 1.357 56.194 54.840 -0.006 0.000 0.747 114 L CB -0.517 41.598 42.059 0.094 0.000 0.896 114 L HN 0.226 nan 8.230 nan 0.000 0.432 115 L N -0.527 120.656 121.223 -0.068 0.000 2.083 115 L HA -0.199 4.132 4.340 -0.016 0.000 0.209 115 L C 2.185 178.939 176.870 -0.194 0.000 1.083 115 L CA 1.583 56.326 54.840 -0.161 0.000 0.752 115 L CB -1.384 40.575 42.059 -0.167 0.000 0.899 115 L HN 0.352 nan 8.230 nan 0.000 0.433 116 D N -0.169 120.139 120.400 -0.153 0.000 2.144 116 D HA -0.216 4.415 4.640 -0.016 0.000 0.199 116 D C 2.112 178.359 176.300 -0.087 0.000 0.984 116 D CA 1.057 54.972 54.000 -0.143 0.000 0.834 116 D CB 0.152 40.873 40.800 -0.132 0.000 0.955 116 D HN 0.141 nan 8.370 nan 0.000 0.465 117 K N 0.860 121.224 120.400 -0.060 0.000 2.097 117 K HA -0.057 4.253 4.320 -0.016 0.000 0.205 117 K C 1.820 178.448 176.600 0.048 0.000 1.050 117 K CA 0.702 57.007 56.287 0.030 0.000 0.938 117 K CB -0.388 32.146 32.500 0.055 0.000 0.718 117 K HN -0.049 nan 8.250 nan 0.000 0.442 118 V N 1.195 121.015 119.914 -0.156 0.000 2.295 118 V HA -0.249 3.861 4.120 -0.016 0.000 0.246 118 V C 2.253 178.144 176.094 -0.338 0.000 1.049 118 V CA 1.590 63.560 62.300 -0.550 0.000 1.024 118 V CB -0.484 30.789 31.823 -0.916 0.000 0.648 118 V HN 0.271 nan 8.190 nan 0.000 0.447 119 I N -0.532 119.876 120.570 -0.269 0.000 2.179 119 I HA -0.233 3.928 4.170 -0.016 0.000 0.242 119 I C 2.316 178.415 176.117 -0.030 0.000 1.088 119 I CA 1.716 62.870 61.300 -0.242 0.000 1.357 119 I CB -1.349 36.401 38.000 -0.416 0.000 1.051 119 I HN 0.334 nan 8.210 nan 0.000 0.409 120 F N 2.213 122.102 119.950 -0.102 0.000 2.095 120 F HA -0.268 4.250 4.527 -0.015 0.000 0.298 120 F C 2.276 178.102 175.800 0.044 0.000 1.104 120 F CA 1.901 59.886 58.000 -0.024 0.000 1.232 120 F CB -0.245 38.732 39.000 -0.039 0.000 0.987 120 F HN 0.106 nan 8.300 nan 0.000 0.475 121 D N -0.343 120.185 120.400 0.214 0.000 2.117 121 D HA -0.159 4.472 4.640 -0.016 0.000 0.197 121 D C 2.264 178.666 176.300 0.170 0.000 0.987 121 D CA 1.024 55.148 54.000 0.205 0.000 0.829 121 D CB -0.354 40.701 40.800 0.425 0.000 0.961 121 D HN 0.342 nan 8.370 nan 0.000 0.460 122 Q N 0.485 120.391 119.800 0.176 0.000 2.119 122 Q HA -0.075 4.256 4.340 -0.016 0.000 0.201 122 Q C 1.932 178.098 176.000 0.277 0.000 0.972 122 Q CA 0.781 56.726 55.803 0.237 0.000 0.847 122 Q CB -0.186 28.628 28.738 0.127 0.000 0.903 122 Q HN 0.521 nan 8.270 nan 0.000 0.433 123 E N 0.223 120.523 120.200 0.167 0.000 2.338 123 E HA -0.097 4.244 4.350 -0.016 0.000 0.197 123 E C 1.775 178.394 176.600 0.032 0.000 1.007 123 E CA 0.404 56.912 56.400 0.180 0.000 0.849 123 E CB 0.195 29.972 29.700 0.128 0.000 0.774 123 E HN 0.171 nan 8.360 nan 0.000 0.506 124 K N 0.552 120.911 120.400 -0.068 0.000 2.186 124 K HA -0.012 4.299 4.320 -0.016 0.000 0.202 124 K C 1.867 178.497 176.600 0.050 0.000 1.052 124 K CA 0.520 56.767 56.287 -0.066 0.000 0.965 124 K CB 0.166 32.584 32.500 -0.136 0.000 0.746 124 K HN 0.005 nan 8.250 nan 0.000 0.457 125 K N 0.345 120.809 120.400 0.106 0.000 2.044 125 K HA 0.012 4.323 4.320 -0.016 0.000 0.204 125 K C 0.784 177.434 176.600 0.083 0.000 1.049 125 K CA 0.786 57.144 56.287 0.118 0.000 0.945 125 K CB 0.359 32.959 32.500 0.167 0.000 0.724 125 K HN -0.016 nan 8.250 nan 0.000 0.440 126 S N -0.167 115.598 115.700 0.108 0.000 2.840 126 S HA 0.316 4.777 4.470 -0.016 0.000 0.307 126 S C -1.439 173.114 174.600 -0.078 0.000 1.180 126 S CA -1.045 57.135 58.200 -0.034 0.000 0.846 126 S CB 1.639 64.732 63.200 -0.178 0.000 1.233 126 S HN 0.032 nan 8.310 nan 0.000 0.548 127 D N 0.151 120.339 120.400 -0.355 0.000 2.498 127 D HA 0.556 5.187 4.640 -0.016 0.000 0.247 127 D C -1.581 174.321 176.300 -0.663 0.000 1.070 127 D CA -0.044 53.785 54.000 -0.285 0.000 0.842 127 D CB 1.676 42.379 40.800 -0.162 0.000 1.361 127 D HN 0.402 nan 8.370 nan 0.000 0.484 128 Y N -0.407 119.709 120.300 -0.306 0.000 2.512 128 Y HA 0.152 4.693 4.550 -0.015 0.000 0.348 128 Y C 0.851 176.502 175.900 -0.414 0.000 0.990 128 Y CA -0.884 56.819 58.100 -0.662 0.000 1.033 128 Y CB 1.536 39.056 38.460 -1.567 0.000 1.259 128 Y HN 0.431 nan 8.280 nan 0.000 0.461 129 H N -2.055 116.949 119.070 -0.111 0.000 2.517 129 H HA 0.165 4.711 4.556 -0.016 0.000 0.282 129 H C -0.747 174.703 175.328 0.204 0.000 1.023 129 H CA -1.117 54.962 56.048 0.052 0.000 1.169 129 H CB -0.484 29.309 29.762 0.052 0.000 1.454 129 H HN 0.472 nan 8.280 nan 0.000 0.556 130 W N 2.145 123.506 121.300 0.101 0.000 2.181 130 W HA 0.459 5.110 4.660 -0.015 0.000 0.335 130 W C 0.137 176.640 176.519 -0.027 0.000 1.310 130 W CA -1.502 55.809 57.345 -0.056 0.000 1.226 130 W CB -0.124 29.044 29.460 -0.487 0.000 1.155 130 W HN 0.210 nan 8.180 nan 0.000 0.565 131 S N 1.296 117.132 115.700 0.226 0.000 2.624 131 S HA 0.067 4.528 4.470 -0.016 0.000 0.263 131 S C 0.654 175.241 174.600 -0.021 0.000 1.287 131 S CA 0.124 58.387 58.200 0.105 0.000 0.990 131 S CB 1.063 64.309 63.200 0.075 0.000 0.950 131 S HN 0.517 nan 8.310 nan 0.000 0.561 132 D N 0.559 120.938 120.400 -0.035 0.000 2.123 132 D HA -0.054 4.577 4.640 -0.016 0.000 0.196 132 D C 1.825 178.056 176.300 -0.116 0.000 0.992 132 D CA 1.192 55.133 54.000 -0.097 0.000 0.833 132 D CB -0.436 40.332 40.800 -0.053 0.000 0.954 132 D HN 0.494 nan 8.370 nan 0.000 0.455 133 L N 0.564 121.749 121.223 -0.063 0.000 2.046 133 L HA -0.152 4.179 4.340 -0.016 0.000 0.208 133 L C 2.318 179.155 176.870 -0.055 0.000 1.077 133 L CA 1.176 55.988 54.840 -0.047 0.000 0.747 133 L CB -0.325 41.718 42.059 -0.027 0.000 0.896 133 L HN 0.037 nan 8.230 nan 0.000 0.432 134 E N 0.416 120.568 120.200 -0.081 0.000 2.072 134 E HA -0.243 4.098 4.350 -0.016 0.000 0.191 134 E C 2.157 178.591 176.600 -0.278 0.000 0.985 134 E CA 1.483 57.812 56.400 -0.118 0.000 0.801 134 E CB 0.010 29.642 29.700 -0.112 0.000 0.750 134 E HN 0.531 nan 8.360 nan 0.000 0.452 135 K N 0.342 120.461 120.400 -0.468 0.000 2.097 135 K HA 0.015 4.325 4.320 -0.016 0.000 0.205 135 K C 2.229 178.563 176.600 -0.444 0.000 1.050 135 K CA 1.372 57.215 56.287 -0.739 0.000 0.938 135 K CB -0.109 31.630 32.500 -1.269 0.000 0.718 135 K HN -0.153 nan 8.250 nan 0.000 0.442 136 S N 0.864 116.401 115.700 -0.271 0.000 2.370 136 S HA -0.140 4.320 4.470 -0.016 0.000 0.226 136 S C 1.524 176.066 174.600 -0.096 0.000 1.033 136 S CA 1.398 59.499 58.200 -0.166 0.000 1.011 136 S CB -0.443 62.702 63.200 -0.092 0.000 0.852 136 S HN 0.400 nan 8.310 nan 0.000 0.457 137 F N 1.958 121.803 119.950 -0.175 0.000 2.146 137 F HA -0.012 4.506 4.527 -0.015 0.000 0.298 137 F C 1.877 177.617 175.800 -0.101 0.000 1.096 137 F CA 0.962 58.899 58.000 -0.106 0.000 1.275 137 F CB -0.369 38.582 39.000 -0.081 0.000 1.008 137 F HN 0.109 nan 8.300 nan 0.000 0.480 138 I N -0.799 119.686 120.570 -0.142 0.000 2.194 138 I HA -0.418 3.743 4.170 -0.016 0.000 0.246 138 I C 2.493 178.462 176.117 -0.246 0.000 1.093 138 I CA 1.362 62.533 61.300 -0.216 0.000 1.355 138 I CB -0.707 37.142 38.000 -0.252 0.000 1.046 138 I HN 0.269 nan 8.210 nan 0.000 0.413 139 C N 0.301 119.437 119.300 -0.272 0.000 2.453 139 C HA -0.121 4.329 4.460 -0.016 0.000 0.277 139 C C 2.894 177.754 174.990 -0.217 0.000 1.262 139 C CA 0.695 59.567 59.018 -0.243 0.000 1.718 139 C CB -1.161 26.432 27.740 -0.244 0.000 2.031 139 C HN 0.425 nan 8.230 nan 0.000 0.480 140 R N -0.674 119.684 120.500 -0.236 0.000 2.073 140 R HA -0.156 4.174 4.340 -0.016 0.000 0.234 140 R C 2.168 178.301 176.300 -0.278 0.000 1.134 140 R CA 1.846 57.804 56.100 -0.236 0.000 0.952 140 R CB -0.608 29.565 30.300 -0.213 0.000 0.850 140 R HN 0.694 nan 8.270 nan 0.000 0.433 141 Y N 1.662 121.628 120.300 -0.555 0.000 2.114 141 Y HA -0.218 4.323 4.550 -0.015 0.000 0.284 141 Y C 1.903 177.607 175.900 -0.326 0.000 1.143 141 Y CA 1.666 59.457 58.100 -0.515 0.000 1.135 141 Y CB -0.064 37.985 38.460 -0.685 0.000 0.980 141 Y HN 0.077 nan 8.280 nan 0.000 0.499 142 N N 0.037 118.699 118.700 -0.064 0.000 2.300 142 N HA -0.104 4.627 4.740 -0.016 0.000 0.179 142 N C 1.901 177.282 175.510 -0.215 0.000 1.016 142 N CA 0.988 53.972 53.050 -0.111 0.000 0.876 142 N CB -0.316 38.121 38.487 -0.084 0.000 0.979 142 N HN 0.475 nan 8.380 nan 0.000 0.432 143 A N 1.497 124.198 122.820 -0.198 0.000 1.877 143 A HA -0.010 4.301 4.320 -0.016 0.000 0.216 143 A C 2.419 179.853 177.584 -0.250 0.000 1.186 143 A CA 1.803 53.733 52.037 -0.179 0.000 0.620 143 A CB -0.734 18.196 19.000 -0.116 0.000 0.822 143 A HN 0.300 nan 8.150 nan 0.000 0.443 144 A N -0.161 122.505 122.820 -0.257 0.000 1.908 144 A HA 0.122 4.433 4.320 -0.016 0.000 0.218 144 A C 2.503 179.899 177.584 -0.313 0.000 1.181 144 A CA 2.255 54.131 52.037 -0.268 0.000 0.627 144 A CB -1.006 17.822 19.000 -0.286 0.000 0.818 144 A HN 1.042 nan 8.150 nan 0.000 0.445 145 A N -0.039 122.567 122.820 -0.358 0.000 1.855 145 A HA -0.057 4.254 4.320 -0.016 0.000 0.215 145 A C 2.128 179.494 177.584 -0.362 0.000 1.191 145 A CA 1.520 53.355 52.037 -0.337 0.000 0.613 145 A CB -0.630 18.183 19.000 -0.312 0.000 0.829 145 A HN 0.485 nan 8.150 nan 0.000 0.442 146 I N -0.808 119.477 120.570 -0.475 0.000 2.226 146 I HA -0.290 3.871 4.170 -0.016 0.000 0.245 146 I C 2.694 178.251 176.117 -0.935 0.000 1.100 146 I CA 1.120 61.977 61.300 -0.738 0.000 1.374 146 I CB -0.510 36.904 38.000 -0.976 0.000 1.057 146 I HN 0.562 nan 8.210 nan 0.000 0.413 147 C N 1.124 119.911 119.300 -0.856 0.000 2.398 147 C HA -0.225 4.226 4.460 -0.016 0.000 0.276 147 C C 3.213 178.109 174.990 -0.158 0.000 1.222 147 C CA 1.388 60.094 59.018 -0.521 0.000 1.746 147 C CB -0.989 26.624 27.740 -0.213 0.000 2.039 147 C HN 0.580 nan 8.230 nan 0.000 0.470 148 A N 0.032 122.738 122.820 -0.190 0.000 1.898 148 A HA -0.008 4.302 4.320 -0.016 0.000 0.216 148 A C 2.123 179.635 177.584 -0.120 0.000 1.181 148 A CA 1.700 53.660 52.037 -0.128 0.000 0.620 148 A CB -0.546 18.364 19.000 -0.151 0.000 0.819 148 A HN 0.587 nan 8.150 nan 0.000 0.442 149 I N 0.724 121.195 120.570 -0.165 0.000 2.353 149 I HA -0.158 4.003 4.170 -0.016 0.000 0.248 149 I C 2.771 178.850 176.117 -0.063 0.000 1.119 149 I CA 2.151 63.376 61.300 -0.125 0.000 1.417 149 I CB -1.482 36.423 38.000 -0.157 0.000 1.078 149 I HN 0.572 nan 8.210 nan 0.000 0.421 150 T N -1.179 113.346 114.554 -0.048 0.000 2.857 150 T HA -0.177 4.163 4.350 -0.016 0.000 0.266 150 T C 2.055 176.890 174.700 0.224 0.000 1.048 150 T CA 0.799 62.986 62.100 0.145 0.000 1.139 150 T CB -0.406 68.641 68.868 0.299 0.000 0.874 150 T HN 0.256 nan 8.240 nan 0.000 0.455 151 R N 1.352 121.965 120.500 0.188 0.000 2.083 151 R HA -0.168 4.162 4.340 -0.016 0.000 0.237 151 R C 2.522 178.687 176.300 -0.224 0.000 1.137 151 R CA 2.035 58.024 56.100 -0.184 0.000 0.951 151 R CB -0.390 29.667 30.300 -0.405 0.000 0.851 151 R HN 0.492 nan 8.270 nan 0.000 0.434 152 E N 0.281 120.403 120.200 -0.129 0.000 2.077 152 E HA -0.118 4.222 4.350 -0.016 0.000 0.193 152 E C 1.812 178.387 176.600 -0.041 0.000 0.989 152 E CA 2.116 58.456 56.400 -0.100 0.000 0.800 152 E CB -0.130 29.524 29.700 -0.077 0.000 0.746 152 E HN 0.305 nan 8.360 nan 0.000 0.452 153 S N -0.157 115.544 115.700 0.001 0.000 2.383 153 S HA -0.076 4.385 4.470 -0.016 0.000 0.227 153 S C 1.928 176.568 174.600 0.067 0.000 1.026 153 S CA 1.098 59.321 58.200 0.038 0.000 0.981 153 S CB -0.288 62.949 63.200 0.062 0.000 0.818 153 S HN 0.288 nan 8.310 nan 0.000 0.472 154 I N 1.305 121.933 120.570 0.097 0.000 2.142 154 I HA -0.198 3.962 4.170 -0.016 0.000 0.240 154 I C 2.044 178.223 176.117 0.104 0.000 1.078 154 I CA 1.326 62.716 61.300 0.150 0.000 1.343 154 I CB -0.399 37.768 38.000 0.278 0.000 1.046 154 I HN 0.242 nan 8.210 nan 0.000 0.405 155 I N 0.318 120.910 120.570 0.036 0.000 2.208 155 I HA -0.287 3.874 4.170 -0.016 0.000 0.245 155 I C 2.599 178.730 176.117 0.022 0.000 1.097 155 I CA 1.410 62.723 61.300 0.021 0.000 1.363 155 I CB -0.416 37.553 38.000 -0.050 0.000 1.051 155 I HN 0.148 nan 8.210 nan 0.000 0.413 156 R N 0.725 121.233 120.500 0.013 0.000 2.189 156 R HA -0.028 4.303 4.340 -0.016 0.000 0.223 156 R C 1.354 177.671 176.300 0.029 0.000 1.092 156 R CA 0.830 56.940 56.100 0.016 0.000 0.989 156 R CB -0.268 30.038 30.300 0.010 0.000 0.876 156 R HN 0.551 nan 8.270 nan 0.000 0.457 157 G N 1.208 110.035 108.800 0.044 0.000 2.182 157 G HA2 -0.281 3.670 3.960 -0.016 0.000 0.248 157 G HA3 -0.281 3.670 3.960 -0.016 0.000 0.248 157 G C -0.539 174.390 174.900 0.048 0.000 1.042 157 G CA 0.074 45.203 45.100 0.049 0.000 0.775 157 G HN 0.421 nan 8.290 nan 0.000 0.501 158 N N -0.304 118.427 118.700 0.051 0.000 2.489 158 N HA 0.520 5.251 4.740 -0.016 0.000 0.284 158 N C 0.358 175.908 175.510 0.066 0.000 1.158 158 N CA -0.065 53.015 53.050 0.050 0.000 0.965 158 N CB 1.000 39.513 38.487 0.042 0.000 1.195 158 N HN 0.174 nan 8.380 nan 0.000 0.506 159 S N 1.052 116.790 115.700 0.063 0.000 2.498 159 S HA 0.059 4.519 4.470 -0.016 0.000 0.281 159 S C 1.033 175.690 174.600 0.095 0.000 1.265 159 S CA -0.448 57.797 58.200 0.075 0.000 1.071 159 S CB 0.066 63.305 63.200 0.065 0.000 0.894 159 S HN 0.397 nan 8.310 nan 0.000 0.491 160 L N 4.926 126.222 121.223 0.122 0.000 2.131 160 L HA 0.147 4.477 4.340 -0.016 0.000 0.206 160 L C 2.535 179.502 176.870 0.161 0.000 1.087 160 L CA 1.368 56.300 54.840 0.154 0.000 0.767 160 L CB -0.501 41.685 42.059 0.211 0.000 0.917 160 L HN 0.792 nan 8.230 nan 0.000 0.441 161 E N 0.049 120.335 120.200 0.143 0.000 2.153 161 E HA -0.241 4.100 4.350 -0.016 0.000 0.194 161 E C 1.968 178.655 176.600 0.145 0.000 0.988 161 E CA 0.902 57.386 56.400 0.140 0.000 0.811 161 E CB 0.137 29.889 29.700 0.087 0.000 0.746 161 E HN 0.352 nan 8.360 nan 0.000 0.466 162 K N 0.110 120.578 120.400 0.113 0.000 2.280 162 K HA -0.104 4.207 4.320 -0.016 0.000 0.202 162 K C 1.979 178.645 176.600 0.110 0.000 1.047 162 K CA 0.685 57.032 56.287 0.099 0.000 0.942 162 K CB 0.011 32.553 32.500 0.071 0.000 0.739 162 K HN 0.295 nan 8.250 nan 0.000 0.457 163 L N -0.233 121.061 121.223 0.118 0.000 2.395 163 L HA -0.114 4.216 4.340 -0.016 0.000 0.218 163 L C 2.147 179.083 176.870 0.110 0.000 1.130 163 L CA 0.357 55.251 54.840 0.090 0.000 0.826 163 L CB -0.477 41.623 42.059 0.068 0.000 0.941 163 L HN 0.155 nan 8.230 nan 0.000 0.451 164 Y N 1.174 121.507 120.300 0.055 0.000 2.053 164 Y HA -0.367 4.174 4.550 -0.016 0.000 0.277 164 Y C 2.777 178.707 175.900 0.050 0.000 1.159 164 Y CA 2.215 60.351 58.100 0.060 0.000 1.125 164 Y CB -0.181 38.311 38.460 0.054 0.000 0.969 164 Y HN 0.051 nan 8.280 nan 0.000 0.492 165 S N 0.239 116.004 115.700 0.107 0.000 2.383 165 S HA -0.204 4.256 4.470 -0.016 0.000 0.227 165 S C 1.814 176.380 174.600 -0.057 0.000 1.026 165 S CA 1.305 59.507 58.200 0.002 0.000 0.981 165 S CB -0.297 62.970 63.200 0.111 0.000 0.818 165 S HN 0.576 nan 8.310 nan 0.000 0.472 166 Q N 0.509 120.299 119.800 -0.018 0.000 2.050 166 Q HA -0.081 4.249 4.340 -0.016 0.000 0.202 166 Q C 2.192 178.164 176.000 -0.047 0.000 0.980 166 Q CA 1.261 57.052 55.803 -0.019 0.000 0.840 166 Q CB -0.408 28.328 28.738 -0.004 0.000 0.898 166 Q HN 0.535 nan 8.270 nan 0.000 0.424 167 I N 0.118 120.641 120.570 -0.079 0.000 2.202 167 I HA -0.238 3.923 4.170 -0.016 0.000 0.242 167 I C 2.370 178.448 176.117 -0.065 0.000 1.091 167 I CA 0.759 62.008 61.300 -0.084 0.000 1.368 167 I CB -0.298 37.644 38.000 -0.097 0.000 1.058 167 I HN -0.005 nan 8.210 nan 0.000 0.410 168 V N 1.330 121.151 119.914 -0.156 0.000 2.343 168 V HA -0.283 3.828 4.120 -0.016 0.000 0.247 168 V C 2.196 178.309 176.094 0.033 0.000 1.051 168 V CA 1.952 64.217 62.300 -0.058 0.000 1.036 168 V CB -0.838 30.780 31.823 -0.342 0.000 0.654 168 V HN 0.451 nan 8.190 nan 0.000 0.451 169 N N 0.247 118.938 118.700 -0.015 0.000 2.120 169 N HA -0.108 4.623 4.740 -0.016 0.000 0.188 169 N C 1.780 177.310 175.510 0.034 0.000 1.024 169 N CA 1.406 54.468 53.050 0.020 0.000 0.852 169 N CB -0.448 38.044 38.487 0.009 0.000 1.003 169 N HN 0.400 nan 8.380 nan 0.000 0.424 170 L N 0.498 121.732 121.223 0.018 0.000 2.093 170 L HA -0.076 4.255 4.340 -0.016 0.000 0.208 170 L C 2.233 179.122 176.870 0.032 0.000 1.085 170 L CA 0.696 55.550 54.840 0.023 0.000 0.755 170 L CB -0.449 41.617 42.059 0.011 0.000 0.904 170 L HN 0.117 nan 8.230 nan 0.000 0.435 171 L N -0.480 120.761 121.223 0.031 0.000 2.027 171 L HA -0.220 4.110 4.340 -0.016 0.000 0.206 171 L C 2.540 179.447 176.870 0.062 0.000 1.074 171 L CA 1.186 56.032 54.840 0.011 0.000 0.745 171 L CB -0.438 41.592 42.059 -0.048 0.000 0.898 171 L HN 0.249 nan 8.230 nan 0.000 0.433 172 L N -0.412 120.892 121.223 0.136 0.000 2.083 172 L HA -0.206 4.125 4.340 -0.016 0.000 0.209 172 L C 2.856 179.795 176.870 0.116 0.000 1.083 172 L CA 1.083 56.024 54.840 0.169 0.000 0.752 172 L CB -0.688 41.481 42.059 0.182 0.000 0.899 172 L HN 0.262 nan 8.230 nan 0.000 0.433 173 A N -0.391 122.478 122.820 0.081 0.000 1.902 173 A HA -0.239 4.072 4.320 -0.016 0.000 0.217 173 A C 2.209 179.830 177.584 0.062 0.000 1.181 173 A CA 1.465 53.536 52.037 0.058 0.000 0.623 173 A CB -0.391 18.632 19.000 0.038 0.000 0.818 173 A HN 0.476 nan 8.150 nan 0.000 0.443 174 Q N -0.599 119.247 119.800 0.078 0.000 2.079 174 Q HA -0.072 4.259 4.340 -0.016 0.000 0.200 174 Q C 1.996 178.140 176.000 0.241 0.000 0.974 174 Q CA 1.531 57.407 55.803 0.121 0.000 0.840 174 Q CB -0.297 28.499 28.738 0.097 0.000 0.898 174 Q HN 0.729 nan 8.270 nan 0.000 0.430 175 I N 0.842 121.546 120.570 0.223 0.000 2.315 175 I HA -0.235 3.926 4.170 -0.016 0.000 0.248 175 I C 2.487 178.765 176.117 0.269 0.000 1.117 175 I CA 0.867 62.350 61.300 0.305 0.000 1.404 175 I CB -0.213 37.899 38.000 0.185 0.000 1.071 175 I HN 0.129 nan 8.210 nan 0.000 0.419 176 K N 1.791 122.294 120.400 0.170 0.000 2.152 176 K HA -0.199 4.111 4.320 -0.016 0.000 0.206 176 K C 2.115 178.719 176.600 0.006 0.000 1.048 176 K CA 1.629 57.975 56.287 0.099 0.000 0.933 176 K CB -0.244 32.291 32.500 0.058 0.000 0.721 176 K HN 0.517 nan 8.250 nan 0.000 0.447 177 I N -2.453 118.080 120.570 -0.062 0.000 2.756 177 I HA -0.125 4.035 4.170 -0.016 0.000 0.262 177 I C 0.881 176.737 176.117 -0.436 0.000 1.225 177 I CA 1.020 62.166 61.300 -0.257 0.000 1.472 177 I CB -0.290 37.493 38.000 -0.362 0.000 1.094 177 I HN -0.085 nan 8.210 nan 0.000 0.454 178 F N 1.499 121.355 119.950 -0.156 0.000 2.727 178 F HA 0.312 4.829 4.527 -0.015 0.000 0.302 178 F C 1.298 176.643 175.800 -0.759 0.000 1.097 178 F CA -0.267 57.391 58.000 -0.570 0.000 1.330 178 F CB -0.087 38.626 39.000 -0.479 0.000 1.084 178 F HN 0.093 nan 8.300 nan 0.000 0.578 179 E N 1.019 121.050 120.200 -0.281 0.000 2.373 179 E HA 0.100 4.441 4.350 -0.016 0.000 0.267 179 E C -0.119 176.307 176.600 -0.291 0.000 1.032 179 E CA -0.188 55.881 56.400 -0.552 0.000 0.889 179 E CB 0.810 30.269 29.700 -0.401 0.000 0.984 179 E HN 0.001 nan 8.360 nan 0.000 0.425 180 S N 2.311 117.839 115.700 -0.286 0.000 2.525 180 S HA 0.738 5.198 4.470 -0.016 0.000 0.278 180 S C -0.463 174.096 174.600 -0.069 0.000 1.234 180 S CA -0.034 58.148 58.200 -0.030 0.000 1.058 180 S CB 0.528 63.719 63.200 -0.014 0.000 0.983 180 S HN 0.560 nan 8.310 nan 0.000 0.495 181 L N 0.000 121.203 121.223 -0.034 0.000 2.949 181 L HA 0.000 4.331 4.340 -0.016 0.000 0.249 181 L CA 0.000 nan 54.840 nan 0.000 0.813 181 L CB 0.000 nan 42.059 nan 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502