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 1rvb_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.261 58.200 0.103 0.000 1.107 2 S CB 0.000 63.225 63.200 0.042 0.000 0.593 3 L N 1.478 122.573 121.223 -0.213 0.000 2.046 3 L HA 0.167 4.514 4.340 0.012 0.000 0.208 3 L C 2.646 179.363 176.870 -0.255 0.000 1.077 3 L CA 2.308 56.785 54.840 -0.607 0.000 0.747 3 L CB -0.762 41.020 42.059 -0.462 0.000 0.896 3 L HN 0.899 nan 8.230 nan 0.000 0.432 4 R N -0.447 119.967 120.500 -0.144 0.000 2.080 4 R HA -0.185 4.162 4.340 0.012 0.000 0.236 4 R C 2.457 178.592 176.300 -0.274 0.000 1.137 4 R CA 2.016 57.903 56.100 -0.356 0.000 0.943 4 R CB -0.452 29.584 30.300 -0.440 0.000 0.846 4 R HN 0.699 nan 8.270 nan 0.000 0.431 5 S N 0.227 115.831 115.700 -0.161 0.000 2.368 5 S HA -0.137 4.340 4.470 0.012 0.000 0.225 5 S C 1.475 176.027 174.600 -0.079 0.000 1.030 5 S CA 1.425 59.557 58.200 -0.114 0.000 0.999 5 S CB -0.342 62.822 63.200 -0.061 0.000 0.844 5 S HN 0.334 nan 8.310 nan 0.000 0.459 6 D N 1.403 121.776 120.400 -0.044 0.000 2.117 6 D HA 0.012 4.660 4.640 0.012 0.000 0.197 6 D C 1.868 178.148 176.300 -0.033 0.000 0.987 6 D CA 0.733 54.736 54.000 0.006 0.000 0.829 6 D CB -0.539 40.332 40.800 0.117 0.000 0.961 6 D HN 0.325 nan 8.370 nan 0.000 0.460 7 L N 0.489 121.655 121.223 -0.094 0.000 2.017 7 L HA -0.096 4.251 4.340 0.012 0.000 0.208 7 L C 2.049 178.863 176.870 -0.094 0.000 1.073 7 L CA 1.241 56.020 54.840 -0.103 0.000 0.745 7 L CB -0.609 41.367 42.059 -0.138 0.000 0.894 7 L HN -0.032 nan 8.230 nan 0.000 0.432 8 I N -0.236 120.256 120.570 -0.130 0.000 2.394 8 I HA -0.233 3.944 4.170 0.012 0.000 0.251 8 I C 2.007 178.114 176.117 -0.016 0.000 1.136 8 I CA 1.268 62.509 61.300 -0.099 0.000 1.425 8 I CB -0.655 37.252 38.000 -0.156 0.000 1.079 8 I HN 0.342 nan 8.210 nan 0.000 0.425 9 N N 0.872 119.563 118.700 -0.016 0.000 2.142 9 N HA -0.038 4.709 4.740 0.012 0.000 0.186 9 N C 1.905 177.469 175.510 0.089 0.000 1.023 9 N CA 1.547 54.622 53.050 0.042 0.000 0.852 9 N CB -0.487 38.012 38.487 0.020 0.000 0.998 9 N HN 0.467 nan 8.380 nan 0.000 0.424 10 A N 0.653 123.500 122.820 0.046 0.000 1.902 10 A HA -0.053 4.275 4.320 0.012 0.000 0.217 10 A C 2.246 179.868 177.584 0.063 0.000 1.181 10 A CA 0.954 53.017 52.037 0.043 0.000 0.623 10 A CB -0.742 18.260 19.000 0.002 0.000 0.818 10 A HN 0.223 nan 8.150 nan 0.000 0.443 11 L N -2.338 118.919 121.223 0.057 0.000 2.017 11 L HA -0.190 4.157 4.340 0.012 0.000 0.208 11 L C 2.596 179.558 176.870 0.153 0.000 1.073 11 L CA 1.844 56.736 54.840 0.087 0.000 0.745 11 L CB -0.676 41.394 42.059 0.018 0.000 0.894 11 L HN 0.556 nan 8.230 nan 0.000 0.432 12 Y N 1.040 121.353 120.300 0.023 0.000 2.128 12 Y HA -0.348 4.209 4.550 0.011 0.000 0.284 12 Y C 2.343 178.286 175.900 0.072 0.000 1.154 12 Y CA 2.112 60.236 58.100 0.040 0.000 1.149 12 Y CB -0.268 38.207 38.460 0.025 0.000 0.976 12 Y HN 0.292 nan 8.280 nan 0.000 0.505 13 D N -0.471 120.023 120.400 0.157 0.000 2.084 13 D HA -0.212 4.436 4.640 0.012 0.000 0.194 13 D C 2.079 178.441 176.300 0.105 0.000 0.990 13 D CA 1.682 55.738 54.000 0.094 0.000 0.826 13 D CB -0.257 40.618 40.800 0.126 0.000 0.971 13 D HN 0.363 nan 8.370 nan 0.000 0.453 14 E N -0.003 120.296 120.200 0.165 0.000 2.118 14 E HA -0.206 4.151 4.350 0.012 0.000 0.195 14 E C 1.718 178.570 176.600 0.421 0.000 0.992 14 E CA 1.203 57.774 56.400 0.285 0.000 0.804 14 E CB -0.415 29.372 29.700 0.144 0.000 0.741 14 E HN 0.274 nan 8.360 nan 0.000 0.458 15 N N -0.449 118.433 118.700 0.303 0.000 2.364 15 N HA -0.150 4.597 4.740 0.012 0.000 0.183 15 N C 1.431 176.977 175.510 0.061 0.000 1.022 15 N CA 1.246 54.421 53.050 0.208 0.000 0.883 15 N CB 0.120 38.666 38.487 0.098 0.000 0.965 15 N HN 0.256 nan 8.380 nan 0.000 0.438 16 Q N -0.839 118.959 119.800 -0.003 0.000 2.297 16 Q HA 0.129 4.476 4.340 0.012 0.000 0.203 16 Q C 1.197 177.185 176.000 -0.021 0.000 0.931 16 Q CA 0.586 56.353 55.803 -0.061 0.000 0.885 16 Q CB 0.339 28.977 28.738 -0.166 0.000 0.991 16 Q HN 0.273 nan 8.270 nan 0.000 0.498 17 K N -0.489 119.920 120.400 0.014 0.000 2.444 17 K HA 0.083 4.410 4.320 0.012 0.000 0.193 17 K C -0.571 175.824 176.600 -0.341 0.000 1.024 17 K CA 0.362 56.562 56.287 -0.144 0.000 1.077 17 K CB 0.541 32.944 32.500 -0.161 0.000 0.833 17 K HN 0.034 nan 8.250 nan 0.000 0.517 18 Y N -0.370 119.999 120.300 0.114 0.000 2.553 18 Y HA 0.306 4.863 4.550 0.012 0.000 0.347 18 Y C -1.021 174.931 175.900 0.088 0.000 1.019 18 Y CA -1.436 56.749 58.100 0.141 0.000 1.032 18 Y CB 2.089 40.718 38.460 0.282 0.000 1.284 18 Y HN -0.185 nan 8.280 nan 0.000 0.466 19 D N 0.931 121.484 120.400 0.256 0.000 2.736 19 D HA 0.396 5.043 4.640 0.012 0.000 0.243 19 D C -1.270 175.146 176.300 0.192 0.000 1.304 19 D CA -0.301 53.824 54.000 0.208 0.000 0.934 19 D CB 2.143 43.041 40.800 0.164 0.000 1.382 19 D HN 0.156 nan 8.370 nan 0.000 0.571 20 V N 1.997 122.003 119.914 0.153 0.000 2.555 20 V HA 0.143 4.270 4.120 0.012 0.000 0.286 20 V C 1.325 177.494 176.094 0.124 0.000 1.044 20 V CA -0.190 62.170 62.300 0.100 0.000 1.026 20 V CB 0.906 32.716 31.823 -0.022 0.000 0.981 20 V HN 0.969 nan 8.190 nan 0.000 0.480 21 C N 1.674 121.002 119.300 0.048 0.000 3.642 21 C HA 0.779 5.247 4.460 0.012 0.000 0.305 21 C C 0.704 175.676 174.990 -0.029 0.000 1.492 21 C CA -0.045 58.965 59.018 -0.014 0.000 1.809 21 C CB -0.810 26.887 27.740 -0.073 0.000 2.639 21 C HN 1.143 nan 8.230 nan 0.000 0.672 22 G N 1.188 109.990 108.800 0.004 0.000 2.313 22 G HA2 0.466 4.433 3.960 0.012 0.000 0.296 22 G HA3 0.466 4.433 3.960 0.012 0.000 0.296 22 G C -1.508 173.425 174.900 0.053 0.000 1.356 22 G CA -0.278 44.840 45.100 0.029 0.000 0.833 22 G HN 0.890 nan 8.290 nan 0.000 0.552 23 I N -1.270 119.359 120.570 0.098 0.000 2.437 23 I HA 0.856 5.033 4.170 0.012 0.000 0.298 23 I C -0.420 175.801 176.117 0.174 0.000 0.984 23 I CA -1.115 60.243 61.300 0.096 0.000 1.214 23 I CB 1.951 39.981 38.000 0.049 0.000 1.365 23 I HN 0.580 nan 8.210 nan 0.000 0.469 24 I N 4.668 125.315 120.570 0.127 0.000 2.493 24 I HA 0.451 4.629 4.170 0.012 0.000 0.298 24 I C 0.271 176.470 176.117 0.138 0.000 0.998 24 I CA -0.302 61.083 61.300 0.142 0.000 1.137 24 I CB 1.977 40.027 38.000 0.084 0.000 1.310 24 I HN 0.944 nan 8.210 nan 0.000 0.445 25 S N 5.271 121.077 115.700 0.177 0.000 2.654 25 S HA 0.519 4.997 4.470 0.012 0.000 0.283 25 S C 0.961 175.612 174.600 0.085 0.000 1.180 25 S CA -0.082 58.202 58.200 0.140 0.000 1.021 25 S CB 1.798 65.128 63.200 0.216 0.000 1.018 25 S HN 0.811 nan 8.310 nan 0.000 0.532 26 A N 0.975 123.830 122.820 0.059 0.000 2.125 26 A HA 0.002 4.329 4.320 0.012 0.000 0.219 26 A C 1.510 179.119 177.584 0.040 0.000 1.156 26 A CA 1.375 53.436 52.037 0.041 0.000 0.671 26 A CB -0.824 18.194 19.000 0.030 0.000 0.794 26 A HN 0.867 nan 8.150 nan 0.000 0.459 27 E N -1.205 119.024 120.200 0.050 0.000 2.476 27 E HA 0.325 4.682 4.350 0.012 0.000 0.191 27 E C 1.214 177.836 176.600 0.036 0.000 1.064 27 E CA 0.651 57.076 56.400 0.040 0.000 0.866 27 E CB -0.243 29.485 29.700 0.045 0.000 0.952 27 E HN 0.682 nan 8.360 nan 0.000 0.492 28 G N 0.913 109.739 108.800 0.043 0.000 2.159 28 G HA2 -0.375 3.592 3.960 0.012 0.000 0.256 28 G HA3 -0.375 3.592 3.960 0.012 0.000 0.256 28 G C 0.318 175.232 174.900 0.023 0.000 0.977 28 G CA 0.333 45.453 45.100 0.033 0.000 0.652 28 G HN 0.271 nan 8.290 nan 0.000 0.531 29 K N 0.220 120.636 120.400 0.026 0.000 2.218 29 K HA 0.657 4.984 4.320 0.012 0.000 0.276 29 K C 0.236 176.799 176.600 -0.061 0.000 1.022 29 K CA -0.547 55.705 56.287 -0.059 0.000 0.946 29 K CB 0.375 32.819 32.500 -0.094 0.000 1.000 29 K HN 0.256 nan 8.250 nan 0.000 0.468 30 I N 4.065 124.548 120.570 -0.146 0.000 2.474 30 I HA 0.249 4.426 4.170 0.012 0.000 0.294 30 I C -1.092 174.922 176.117 -0.172 0.000 1.005 30 I CA -1.028 60.249 61.300 -0.038 0.000 1.113 30 I CB 1.170 39.192 38.000 0.036 0.000 1.289 30 I HN 0.494 nan 8.210 nan 0.000 0.436 31 Y N 5.573 125.919 120.300 0.077 0.000 2.341 31 Y HA 0.453 5.013 4.550 0.016 0.000 0.338 31 Y C -2.327 173.608 175.900 0.058 0.000 0.965 31 Y CA -2.824 55.323 58.100 0.078 0.000 1.108 31 Y CB 0.986 39.468 38.460 0.037 0.000 1.180 31 Y HN 0.343 nan 8.280 nan 0.000 0.458 32 P HA 0.106 nan 4.420 nan 0.000 0.271 32 P C -0.646 176.693 177.300 0.066 0.000 1.233 32 P CA -0.137 63.021 63.100 0.096 0.000 0.789 32 P CB 0.742 32.518 31.700 0.127 0.000 0.951 33 L N 0.474 121.704 121.223 0.011 0.000 2.360 33 L HA 0.603 4.950 4.340 0.012 0.000 0.271 33 L C 1.191 178.048 176.870 -0.022 0.000 1.057 33 L CA -0.577 54.253 54.840 -0.015 0.000 0.803 33 L CB 0.983 43.018 42.059 -0.039 0.000 1.207 33 L HN 0.417 nan 8.230 nan 0.000 0.445 34 G N -0.459 108.318 108.800 -0.038 0.000 2.502 34 G HA2 0.343 4.311 3.960 0.012 0.000 0.305 34 G HA3 0.343 4.311 3.960 0.012 0.000 0.305 34 G C 0.606 175.474 174.900 -0.053 0.000 1.190 34 G CA -0.153 44.926 45.100 -0.036 0.000 0.933 34 G HN 0.705 nan 8.290 nan 0.000 0.503 35 S N -0.725 114.954 115.700 -0.034 0.000 2.593 35 S HA 0.038 4.515 4.470 0.012 0.000 0.217 35 S C 0.499 175.087 174.600 -0.020 0.000 0.966 35 S CA 0.172 58.364 58.200 -0.014 0.000 0.914 35 S CB -0.222 62.988 63.200 0.016 0.000 0.776 35 S HN 0.711 nan 8.310 nan 0.000 0.523 36 D N 1.315 121.682 120.400 -0.055 0.000 2.313 36 D HA 0.163 4.810 4.640 0.012 0.000 0.247 36 D C 0.681 176.956 176.300 -0.040 0.000 1.094 36 D CA -0.322 53.643 54.000 -0.058 0.000 0.925 36 D CB 0.678 41.442 40.800 -0.060 0.000 1.188 36 D HN -0.024 nan 8.370 nan 0.000 0.430 37 T N 0.304 114.881 114.554 0.038 0.000 2.803 37 T HA -0.205 4.152 4.350 0.012 0.000 0.269 37 T C 1.613 176.318 174.700 0.008 0.000 1.052 37 T CA 1.417 63.582 62.100 0.108 0.000 1.136 37 T CB -0.137 68.870 68.868 0.231 0.000 0.864 37 T HN 0.533 nan 8.240 nan 0.000 0.467 38 K N 0.778 121.174 120.400 -0.007 0.000 2.074 38 K HA -0.125 4.202 4.320 0.012 0.000 0.209 38 K C 2.158 178.712 176.600 -0.076 0.000 1.048 38 K CA 1.236 57.509 56.287 -0.023 0.000 0.926 38 K CB -0.291 32.197 32.500 -0.020 0.000 0.713 38 K HN 0.207 nan 8.250 nan 0.000 0.444 39 V N 1.453 121.298 119.914 -0.114 0.000 2.283 39 V HA -0.225 3.902 4.120 0.012 0.000 0.243 39 V C 2.335 178.254 176.094 -0.291 0.000 1.039 39 V CA 1.485 63.685 62.300 -0.166 0.000 1.016 39 V CB -0.308 31.425 31.823 -0.150 0.000 0.650 39 V HN 0.295 nan 8.190 nan 0.000 0.449 40 L N 0.025 120.999 121.223 -0.416 0.000 2.131 40 L HA -0.166 4.181 4.340 0.012 0.000 0.210 40 L C 2.717 179.156 176.870 -0.719 0.000 1.092 40 L CA 1.701 56.065 54.840 -0.794 0.000 0.759 40 L CB -0.616 40.790 42.059 -1.089 0.000 0.903 40 L HN 0.397 nan 8.230 nan 0.000 0.435 41 S N -0.734 114.803 115.700 -0.270 0.000 2.353 41 S HA -0.229 4.248 4.470 0.012 0.000 0.222 41 S C 2.048 176.589 174.600 -0.098 0.000 1.035 41 S CA 2.207 60.375 58.200 -0.054 0.000 1.025 41 S CB -0.248 62.980 63.200 0.047 0.000 0.902 41 S HN 0.429 nan 8.310 nan 0.000 0.440 42 T N 1.913 116.388 114.554 -0.131 0.000 2.720 42 T HA -0.048 4.310 4.350 0.012 0.000 0.268 42 T C 1.684 176.302 174.700 -0.137 0.000 1.037 42 T CA 1.521 63.561 62.100 -0.100 0.000 1.144 42 T CB -0.380 68.430 68.868 -0.096 0.000 0.864 42 T HN 0.285 nan 8.240 nan 0.000 0.444 43 I N 0.601 120.999 120.570 -0.286 0.000 2.202 43 I HA -0.056 4.121 4.170 0.012 0.000 0.242 43 I C 1.789 177.764 176.117 -0.236 0.000 1.091 43 I CA 1.112 62.221 61.300 -0.318 0.000 1.368 43 I CB -0.588 37.102 38.000 -0.517 0.000 1.058 43 I HN 0.159 nan 8.210 nan 0.000 0.410 44 F N 0.738 120.506 119.950 -0.303 0.000 2.216 44 F HA -0.161 4.375 4.527 0.015 0.000 0.300 44 F C 2.505 178.214 175.800 -0.151 0.000 1.085 44 F CA 1.065 58.781 58.000 -0.473 0.000 1.326 44 F CB -1.111 37.309 39.000 -0.968 0.000 1.027 44 F HN 0.208 nan 8.300 nan 0.000 0.497 45 E N 0.167 120.442 120.200 0.125 0.000 2.047 45 E HA -0.159 4.198 4.350 0.012 0.000 0.191 45 E C 2.401 179.121 176.600 0.200 0.000 0.987 45 E CA 0.900 57.416 56.400 0.193 0.000 0.799 45 E CB -0.343 29.432 29.700 0.126 0.000 0.752 45 E HN 0.330 nan 8.360 nan 0.000 0.449 46 L N 0.221 121.519 121.223 0.124 0.000 2.079 46 L HA -0.193 4.154 4.340 0.012 0.000 0.210 46 L C 2.461 179.412 176.870 0.136 0.000 1.081 46 L CA 0.947 55.853 54.840 0.110 0.000 0.752 46 L CB -0.407 41.686 42.059 0.057 0.000 0.896 46 L HN 0.166 nan 8.230 nan 0.000 0.433 47 F N 0.727 120.680 119.950 0.005 0.000 2.102 47 F HA -0.233 4.300 4.527 0.009 0.000 0.298 47 F C 2.609 178.424 175.800 0.026 0.000 1.105 47 F CA 1.868 59.869 58.000 0.001 0.000 1.239 47 F CB -0.183 38.820 39.000 0.004 0.000 0.991 47 F HN -0.063 nan 8.300 nan 0.000 0.474 48 S N 0.422 116.205 115.700 0.137 0.000 2.428 48 S HA -0.106 4.371 4.470 0.012 0.000 0.230 48 S C 1.857 176.400 174.600 -0.095 0.000 1.014 48 S CA 0.728 58.949 58.200 0.035 0.000 0.957 48 S CB -0.324 63.009 63.200 0.222 0.000 0.784 48 S HN 0.375 nan 8.310 nan 0.000 0.499 49 R N 1.581 122.101 120.500 0.034 0.000 2.122 49 R HA -0.132 4.215 4.340 0.012 0.000 0.236 49 R C -0.520 175.718 176.300 -0.102 0.000 1.129 49 R CA 1.978 58.103 56.100 0.042 0.000 0.925 49 R CB -1.964 28.462 30.300 0.210 0.000 0.850 49 R HN 0.394 nan 8.270 nan 0.000 0.431 50 P HA -0.158 nan 4.420 nan 0.000 0.218 50 P C 1.378 178.583 177.300 -0.159 0.000 1.148 50 P CA 1.514 64.539 63.100 -0.126 0.000 0.822 50 P CB -0.117 31.496 31.700 -0.144 0.000 0.784 51 I N -0.496 119.947 120.570 -0.212 0.000 2.202 51 I HA -0.209 3.968 4.170 0.012 0.000 0.242 51 I C 2.736 178.749 176.117 -0.172 0.000 1.091 51 I CA 1.278 62.465 61.300 -0.189 0.000 1.368 51 I CB -0.583 37.292 38.000 -0.208 0.000 1.058 51 I HN -0.179 nan 8.210 nan 0.000 0.410 52 I N 0.855 121.274 120.570 -0.251 0.000 2.163 52 I HA -0.343 3.834 4.170 0.012 0.000 0.243 52 I C 2.355 178.345 176.117 -0.211 0.000 1.085 52 I CA 1.833 62.947 61.300 -0.310 0.000 1.347 52 I CB -0.511 37.083 38.000 -0.676 0.000 1.044 52 I HN 0.327 nan 8.210 nan 0.000 0.408 53 N N 1.113 119.707 118.700 -0.177 0.000 2.120 53 N HA -0.254 4.493 4.740 0.012 0.000 0.188 53 N C 1.869 177.350 175.510 -0.048 0.000 1.024 53 N CA 1.537 54.537 53.050 -0.082 0.000 0.852 53 N CB -0.108 38.352 38.487 -0.046 0.000 1.003 53 N HN 0.174 nan 8.380 nan 0.000 0.424 54 K N 0.125 120.491 120.400 -0.058 0.000 2.009 54 K HA -0.116 4.211 4.320 0.012 0.000 0.210 54 K C 1.689 178.291 176.600 0.004 0.000 1.049 54 K CA 1.322 57.591 56.287 -0.030 0.000 0.929 54 K CB -0.140 32.333 32.500 -0.046 0.000 0.714 54 K HN 0.161 nan 8.250 nan 0.000 0.440 55 I N 1.478 122.045 120.570 -0.005 0.000 2.315 55 I HA -0.179 3.998 4.170 0.012 0.000 0.248 55 I C 2.581 178.764 176.117 0.109 0.000 1.117 55 I CA 1.311 62.644 61.300 0.053 0.000 1.404 55 I CB -1.585 36.412 38.000 -0.006 0.000 1.071 55 I HN 0.265 nan 8.210 nan 0.000 0.419 56 A N 0.493 123.329 122.820 0.027 0.000 1.877 56 A HA -0.243 4.084 4.320 0.012 0.000 0.216 56 A C 2.381 180.066 177.584 0.167 0.000 1.186 56 A CA 1.767 53.842 52.037 0.062 0.000 0.620 56 A CB -0.733 18.267 19.000 0.000 0.000 0.822 56 A HN 0.487 nan 8.150 nan 0.000 0.443 57 E N 0.008 120.262 120.200 0.091 0.000 2.097 57 E HA -0.286 4.071 4.350 0.012 0.000 0.196 57 E C 2.069 178.718 176.600 0.082 0.000 1.000 57 E CA 1.682 58.123 56.400 0.068 0.000 0.804 57 E CB -0.181 29.535 29.700 0.027 0.000 0.740 57 E HN 0.629 nan 8.360 nan 0.000 0.454 58 K N -0.276 120.183 120.400 0.098 0.000 2.211 58 K HA -0.171 4.157 4.320 0.012 0.000 0.204 58 K C 1.236 177.822 176.600 -0.024 0.000 1.047 58 K CA 1.413 57.720 56.287 0.034 0.000 0.935 58 K CB -0.103 32.419 32.500 0.036 0.000 0.728 58 K HN 0.364 nan 8.250 nan 0.000 0.452 59 H N -1.122 118.013 119.070 0.107 0.000 2.520 59 H HA 0.119 4.683 4.556 0.013 0.000 0.284 59 H C 0.444 175.845 175.328 0.122 0.000 1.037 59 H CA 0.379 56.529 56.048 0.170 0.000 1.168 59 H CB 0.815 30.763 29.762 0.310 0.000 1.497 59 H HN 0.487 nan 8.280 nan 0.000 0.547 60 G N 1.252 110.127 108.800 0.126 0.000 2.246 60 G HA2 -0.304 3.663 3.960 0.012 0.000 0.273 60 G HA3 -0.304 3.663 3.960 0.012 0.000 0.273 60 G C -0.647 174.172 174.900 -0.134 0.000 1.055 60 G CA 0.049 45.134 45.100 -0.026 0.000 0.851 60 G HN 0.375 nan 8.290 nan 0.000 0.500 61 Y N -1.062 119.215 120.300 -0.038 0.000 2.446 61 Y HA 0.663 5.221 4.550 0.013 0.000 0.338 61 Y C 1.121 176.914 175.900 -0.177 0.000 1.055 61 Y CA -1.091 56.942 58.100 -0.113 0.000 1.101 61 Y CB 1.222 39.635 38.460 -0.079 0.000 1.221 61 Y HN 0.168 nan 8.280 nan 0.000 0.460 62 I N 3.130 123.582 120.570 -0.196 0.000 2.440 62 I HA 0.341 4.518 4.170 0.012 0.000 0.294 62 I C -0.801 175.213 176.117 -0.172 0.000 0.995 62 I CA -0.767 60.356 61.300 -0.295 0.000 1.306 62 I CB 0.995 38.580 38.000 -0.691 0.000 1.407 62 I HN 0.182 nan 8.210 nan 0.000 0.501 63 V N 5.539 125.428 119.914 -0.043 0.000 2.448 63 V HA 0.409 4.536 4.120 0.012 0.000 0.295 63 V C -0.347 175.824 176.094 0.130 0.000 1.025 63 V CA -0.609 61.733 62.300 0.071 0.000 0.859 63 V CB 1.640 33.516 31.823 0.089 0.000 0.988 63 V HN 0.709 nan 8.190 nan 0.000 0.431 64 E N 2.952 123.275 120.200 0.206 0.000 2.272 64 E HA 0.522 4.879 4.350 0.012 0.000 0.269 64 E C -1.157 175.540 176.600 0.162 0.000 0.877 64 E CA -0.700 55.824 56.400 0.206 0.000 0.755 64 E CB 2.835 32.715 29.700 0.300 0.000 1.192 64 E HN 0.709 nan 8.360 nan 0.000 0.422 65 E N 2.294 122.542 120.200 0.080 0.000 2.212 65 E HA 0.354 4.711 4.350 0.012 0.000 0.270 65 E C -2.404 174.189 176.600 -0.012 0.000 0.956 65 E CA -2.199 54.175 56.400 -0.043 0.000 0.825 65 E CB 1.090 30.737 29.700 -0.088 0.000 1.167 65 E HN 0.180 nan 8.360 nan 0.000 0.400 66 P HA -0.062 nan 4.420 nan 0.000 0.265 66 P C 0.217 177.516 177.300 -0.001 0.000 1.187 66 P CA 0.071 63.181 63.100 0.017 0.000 0.766 66 P CB 0.577 32.294 31.700 0.028 0.000 0.820 67 K N 1.177 121.586 120.400 0.015 0.000 2.243 67 K HA 0.037 4.364 4.320 0.012 0.000 0.201 67 K C 0.665 177.225 176.600 -0.066 0.000 1.051 67 K CA 0.981 57.259 56.287 -0.015 0.000 0.970 67 K CB 0.281 32.779 32.500 -0.002 0.000 0.755 67 K HN 0.615 nan 8.250 nan 0.000 0.465 68 Q N -0.259 119.457 119.800 -0.139 0.000 2.416 68 Q HA 0.217 4.564 4.340 0.012 0.000 0.279 68 Q C 0.803 176.644 176.000 -0.265 0.000 1.101 68 Q CA -0.717 54.922 55.803 -0.272 0.000 0.830 68 Q CB 1.555 29.985 28.738 -0.514 0.000 1.402 68 Q HN -0.143 nan 8.270 nan 0.000 0.445 69 Q N 0.497 120.176 119.800 -0.203 0.000 2.020 69 Q HA -0.077 4.271 4.340 0.012 0.000 0.202 69 Q C 0.358 176.320 176.000 -0.064 0.000 0.982 69 Q CA 1.328 57.064 55.803 -0.112 0.000 0.838 69 Q CB -0.204 28.488 28.738 -0.075 0.000 0.899 69 Q HN 0.507 nan 8.270 nan 0.000 0.423 70 N N 1.401 120.056 118.700 -0.074 0.000 2.652 70 N HA 0.017 4.764 4.740 0.012 0.000 0.259 70 N C -0.766 174.913 175.510 0.282 0.000 1.240 70 N CA 0.245 53.337 53.050 0.070 0.000 0.951 70 N CB -0.157 38.371 38.487 0.069 0.000 1.281 70 N HN 0.175 nan 8.380 nan 0.000 0.507 71 H N -0.314 118.798 119.070 0.070 0.000 2.495 71 H HA 0.250 4.812 4.556 0.011 0.000 0.348 71 H C -0.776 174.623 175.328 0.118 0.000 1.113 71 H CA -0.822 55.282 56.048 0.094 0.000 1.195 71 H CB 0.804 30.589 29.762 0.039 0.000 1.521 71 H HN 0.176 nan 8.280 nan 0.000 0.509 72 Y N 5.037 125.385 120.300 0.080 0.000 2.419 72 Y HA 0.523 5.076 4.550 0.004 0.000 0.328 72 Y C -2.852 172.962 175.900 -0.143 0.000 1.162 72 Y CA -2.342 55.737 58.100 -0.035 0.000 1.174 72 Y CB 1.704 40.134 38.460 -0.050 0.000 1.228 72 Y HN 0.444 nan 8.280 nan 0.000 0.473 73 P HA 0.210 nan 4.420 nan 0.000 0.286 73 P C -0.569 176.489 177.300 -0.403 0.000 1.292 73 P CA -0.178 62.308 63.100 -1.023 0.000 0.842 73 P CB 1.728 32.669 31.700 -1.265 0.000 1.207 74 D N -0.660 119.542 120.400 -0.329 0.000 2.149 74 D HA -0.037 4.610 4.640 0.012 0.000 0.198 74 D C 0.111 175.954 176.300 -0.761 0.000 0.990 74 D CA 1.869 55.585 54.000 -0.473 0.000 0.839 74 D CB -0.227 40.337 40.800 -0.394 0.000 0.948 74 D HN 0.337 nan 8.370 nan 0.000 0.460 75 F N -0.789 119.120 119.950 -0.068 0.000 2.561 75 F HA 0.327 4.864 4.527 0.017 0.000 0.313 75 F C -0.101 175.689 175.800 -0.016 0.000 1.126 75 F CA -0.801 57.188 58.000 -0.018 0.000 0.918 75 F CB 2.246 41.242 39.000 -0.006 0.000 1.199 75 F HN -0.516 nan 8.300 nan 0.000 0.444 76 T N 4.624 119.327 114.554 0.249 0.000 2.791 76 T HA 0.672 5.029 4.350 0.012 0.000 0.288 76 T C -0.822 174.031 174.700 0.255 0.000 0.999 76 T CA -0.442 61.831 62.100 0.287 0.000 0.952 76 T CB 0.779 69.903 68.868 0.425 0.000 0.938 76 T HN 0.172 nan 8.240 nan 0.000 0.444 77 L N 4.490 125.809 121.223 0.158 0.000 2.334 77 L HA 0.783 5.130 4.340 0.012 0.000 0.273 77 L C -0.726 176.296 176.870 0.253 0.000 1.013 77 L CA -0.803 54.101 54.840 0.106 0.000 0.816 77 L CB 1.045 43.043 42.059 -0.102 0.000 1.278 77 L HN 0.765 nan 8.230 nan 0.000 0.431 78 Y N -0.750 119.676 120.300 0.210 0.000 2.583 78 Y HA 0.521 5.077 4.550 0.010 0.000 0.330 78 Y C -1.334 174.548 175.900 -0.031 0.000 1.185 78 Y CA -1.480 56.684 58.100 0.106 0.000 1.107 78 Y CB 0.898 39.279 38.460 -0.131 0.000 1.344 78 Y HN 0.399 nan 8.280 nan 0.000 0.463 79 K N 3.826 124.139 120.400 -0.146 0.000 2.218 79 K HA 0.307 4.634 4.320 0.012 0.000 0.276 79 K C -2.150 174.427 176.600 -0.038 0.000 1.022 79 K CA -1.740 54.365 56.287 -0.302 0.000 0.946 79 K CB 1.153 33.412 32.500 -0.403 0.000 1.000 79 K HN 0.417 nan 8.250 nan 0.000 0.468 80 P HA -0.212 nan 4.420 nan 0.000 0.216 80 P C 0.805 178.119 177.300 0.024 0.000 1.150 80 P CA 1.301 64.422 63.100 0.035 0.000 0.843 80 P CB 0.209 31.895 31.700 -0.023 0.000 0.787 81 S N -1.752 113.930 115.700 -0.030 0.000 2.561 81 S HA 0.016 4.494 4.470 0.012 0.000 0.225 81 S C 0.655 175.231 174.600 -0.039 0.000 0.977 81 S CA 0.400 58.578 58.200 -0.036 0.000 0.926 81 S CB -0.611 62.557 63.200 -0.052 0.000 0.769 81 S HN 0.213 nan 8.310 nan 0.000 0.533 82 E N 1.432 121.611 120.200 -0.035 0.000 3.909 82 E HA 0.188 4.545 4.350 0.012 0.000 0.236 82 E C -2.247 174.312 176.600 -0.069 0.000 1.222 82 E CA -1.570 54.800 56.400 -0.050 0.000 1.205 82 E CB 1.310 30.980 29.700 -0.051 0.000 1.249 82 E HN 0.259 nan 8.360 nan 0.000 0.411 83 P HA -0.159 nan 4.420 nan 0.000 0.219 83 P C 0.449 177.536 177.300 -0.354 0.000 1.146 83 P CA 1.068 63.989 63.100 -0.298 0.000 0.808 83 P CB 0.312 31.840 31.700 -0.286 0.000 0.779 84 N N -0.423 118.141 118.700 -0.226 0.000 2.370 84 N HA 0.036 4.783 4.740 0.012 0.000 0.198 84 N C 0.078 175.471 175.510 -0.194 0.000 1.156 84 N CA 0.358 53.277 53.050 -0.218 0.000 0.839 84 N CB -0.123 38.280 38.487 -0.141 0.000 0.989 84 N HN 0.180 nan 8.380 nan 0.000 0.468 85 K N 0.643 120.936 120.400 -0.179 0.000 2.762 85 K HA 0.234 4.561 4.320 0.012 0.000 0.180 85 K C -0.636 175.882 176.600 -0.136 0.000 1.067 85 K CA -0.315 55.895 56.287 -0.129 0.000 0.973 85 K CB 1.050 33.515 32.500 -0.057 0.000 1.290 85 K HN -0.018 nan 8.250 nan 0.000 0.604 86 K N 1.591 121.830 120.400 -0.269 0.000 2.098 86 K HA 0.468 4.795 4.320 0.012 0.000 0.261 86 K C -0.130 176.379 176.600 -0.151 0.000 0.987 86 K CA -0.562 55.559 56.287 -0.275 0.000 0.916 86 K CB 1.513 33.566 32.500 -0.746 0.000 1.039 86 K HN 0.221 nan 8.250 nan 0.000 0.455 87 I N 1.742 122.248 120.570 -0.107 0.000 2.406 87 I HA 0.281 4.458 4.170 0.012 0.000 0.290 87 I C -0.433 175.593 176.117 -0.152 0.000 0.999 87 I CA -0.773 60.338 61.300 -0.315 0.000 1.124 87 I CB 1.893 39.511 38.000 -0.637 0.000 1.289 87 I HN 0.605 nan 8.210 nan 0.000 0.441 88 A N 7.966 130.623 122.820 -0.272 0.000 2.292 88 A HA 0.819 5.146 4.320 0.012 0.000 0.319 88 A C -0.611 176.875 177.584 -0.163 0.000 1.206 88 A CA -0.403 51.477 52.037 -0.262 0.000 0.835 88 A CB 0.569 19.255 19.000 -0.522 0.000 1.164 88 A HN 0.685 nan 8.150 nan 0.000 0.505 89 I N 2.000 122.551 120.570 -0.031 0.000 2.418 89 I HA 0.313 4.490 4.170 0.012 0.000 0.287 89 I C -1.197 175.012 176.117 0.153 0.000 1.008 89 I CA -0.439 60.948 61.300 0.145 0.000 1.104 89 I CB 2.165 40.297 38.000 0.221 0.000 1.264 89 I HN 0.588 nan 8.210 nan 0.000 0.438 90 D N 6.497 126.992 120.400 0.160 0.000 2.502 90 D HA 0.526 5.173 4.640 0.012 0.000 0.249 90 D C -0.680 175.721 176.300 0.168 0.000 1.092 90 D CA -0.267 53.821 54.000 0.147 0.000 0.839 90 D CB 1.898 42.816 40.800 0.198 0.000 1.264 90 D HN 0.262 nan 8.370 nan 0.000 0.511 91 I N 3.411 124.099 120.570 0.197 0.000 2.325 91 I HA 0.286 4.463 4.170 0.012 0.000 0.291 91 I C 0.310 176.540 176.117 0.189 0.000 1.019 91 I CA -0.354 61.072 61.300 0.210 0.000 1.302 91 I CB 0.743 38.931 38.000 0.314 0.000 1.401 91 I HN 0.030 nan 8.210 nan 0.000 0.485 92 K N 4.782 125.267 120.400 0.141 0.000 2.378 92 K HA 0.650 4.977 4.320 0.012 0.000 0.252 92 K C -0.965 175.848 176.600 0.355 0.000 0.931 92 K CA -0.763 55.646 56.287 0.204 0.000 0.794 92 K CB 2.639 35.202 32.500 0.106 0.000 1.181 92 K HN 0.471 nan 8.250 nan 0.000 0.425 93 T N 0.370 115.206 114.554 0.470 0.000 2.907 93 T HA 0.512 4.869 4.350 0.012 0.000 0.292 93 T C -0.694 174.283 174.700 0.461 0.000 1.043 93 T CA -0.604 61.828 62.100 0.554 0.000 1.003 93 T CB 2.057 71.241 68.868 0.526 0.000 1.084 93 T HN 0.555 nan 8.240 nan 0.000 0.483 94 T N 1.007 115.778 114.554 0.361 0.000 2.802 94 T HA 0.630 4.987 4.350 0.012 0.000 0.311 94 T C -2.014 172.700 174.700 0.022 0.000 1.405 94 T CA -0.723 61.426 62.100 0.081 0.000 1.016 94 T CB 1.048 69.654 68.868 -0.436 0.000 1.352 94 T HN 0.602 nan 8.240 nan 0.000 0.498 95 Y N -0.356 119.750 120.300 -0.323 0.000 2.630 95 Y HA 0.883 5.440 4.550 0.012 0.000 0.337 95 Y C -0.378 175.298 175.900 -0.373 0.000 1.051 95 Y CA -0.938 56.749 58.100 -0.688 0.000 1.121 95 Y CB 1.687 39.594 38.460 -0.921 0.000 1.299 95 Y HN 0.611 nan 8.280 nan 0.000 0.498 96 T N 0.757 115.052 114.554 -0.431 0.000 2.903 96 T HA 0.322 4.679 4.350 0.012 0.000 0.299 96 T C -0.250 174.379 174.700 -0.118 0.000 1.093 96 T CA -0.678 61.214 62.100 -0.346 0.000 1.002 96 T CB 1.354 70.108 68.868 -0.191 0.000 1.127 96 T HN 0.891 nan 8.240 nan 0.000 0.488 97 N N 0.907 119.558 118.700 -0.082 0.000 2.368 97 N HA 0.161 4.908 4.740 0.012 0.000 0.176 97 N C -0.241 175.286 175.510 0.028 0.000 1.021 97 N CA 0.350 53.424 53.050 0.039 0.000 0.888 97 N CB 0.284 38.802 38.487 0.052 0.000 0.995 97 N HN 0.532 nan 8.380 nan 0.000 0.437 98 K N 0.509 120.910 120.400 0.001 0.000 2.513 98 K HA 0.334 4.661 4.320 0.012 0.000 0.251 98 K C -1.322 175.281 176.600 0.005 0.000 0.939 98 K CA -0.721 55.573 56.287 0.012 0.000 0.793 98 K CB 1.966 34.475 32.500 0.015 0.000 1.241 98 K HN -0.104 nan 8.250 nan 0.000 0.431 99 E N 2.130 122.337 120.200 0.011 0.000 2.467 99 E HA -0.093 4.264 4.350 0.012 0.000 0.264 99 E C -0.233 176.383 176.600 0.028 0.000 1.020 99 E CA 0.287 56.693 56.400 0.010 0.000 0.945 99 E CB 0.094 29.799 29.700 0.008 0.000 0.942 99 E HN 0.737 nan 8.360 nan 0.000 0.449 100 N N 0.989 119.720 118.700 0.052 0.000 2.882 100 N HA -0.156 4.591 4.740 0.012 0.000 0.249 100 N C -0.662 174.963 175.510 0.192 0.000 1.079 100 N CA 0.958 54.076 53.050 0.112 0.000 0.800 100 N CB -0.992 37.524 38.487 0.048 0.000 1.124 100 N HN 0.551 nan 8.380 nan 0.000 0.557 101 E N 0.696 120.959 120.200 0.105 0.000 2.359 101 E HA 0.313 4.670 4.350 0.012 0.000 0.255 101 E C 0.258 176.820 176.600 -0.064 0.000 1.191 101 E CA -0.524 55.901 56.400 0.042 0.000 0.952 101 E CB 1.072 30.749 29.700 -0.038 0.000 1.152 101 E HN 0.028 nan 8.360 nan 0.000 0.496 102 K N 1.268 121.506 120.400 -0.271 0.000 2.218 102 K HA 0.353 4.680 4.320 0.012 0.000 0.276 102 K C -0.020 176.434 176.600 -0.244 0.000 1.022 102 K CA -0.100 55.888 56.287 -0.498 0.000 0.946 102 K CB 0.566 32.542 32.500 -0.873 0.000 1.000 102 K HN 0.373 nan 8.250 nan 0.000 0.468 103 I N -1.245 119.256 120.570 -0.115 0.000 3.108 103 I HA 0.586 4.764 4.170 0.012 0.000 0.312 103 I C -1.119 175.078 176.117 0.133 0.000 1.095 103 I CA -1.133 60.130 61.300 -0.063 0.000 1.000 103 I CB 2.225 40.101 38.000 -0.207 0.000 1.229 103 I HN 0.552 nan 8.210 nan 0.000 0.454 104 K N 1.611 121.962 120.400 -0.081 0.000 2.551 104 K HA 0.635 4.962 4.320 0.012 0.000 0.269 104 K C -2.169 174.279 176.600 -0.253 0.000 0.949 104 K CA -0.704 55.630 56.287 0.078 0.000 0.849 104 K CB 2.139 34.744 32.500 0.175 0.000 1.411 104 K HN 0.573 nan 8.250 nan 0.000 0.432 105 F N 0.223 120.268 119.950 0.159 0.000 2.611 105 F HA 0.448 4.976 4.527 0.002 0.000 0.324 105 F C -0.003 175.866 175.800 0.115 0.000 1.061 105 F CA -0.761 57.312 58.000 0.122 0.000 0.954 105 F CB 2.421 41.497 39.000 0.127 0.000 1.301 105 F HN 0.616 nan 8.300 nan 0.000 0.482 106 T N -0.101 114.635 114.554 0.304 0.000 2.767 106 T HA 0.514 4.871 4.350 0.012 0.000 0.284 106 T C -0.055 174.753 174.700 0.180 0.000 0.973 106 T CA -0.618 61.589 62.100 0.179 0.000 0.996 106 T CB 0.693 69.639 68.868 0.129 0.000 0.927 106 T HN 0.560 nan 8.240 nan 0.000 0.456 107 L N 2.639 123.925 121.223 0.105 0.000 2.728 107 L HA 0.492 4.839 4.340 0.012 0.000 0.235 107 L C 1.313 178.212 176.870 0.049 0.000 1.197 107 L CA -0.245 54.651 54.840 0.092 0.000 0.992 107 L CB -0.797 41.305 42.059 0.072 0.000 1.263 107 L HN 1.216 nan 8.230 nan 0.000 0.484 108 G N -0.665 108.149 108.800 0.023 0.000 2.555 108 G HA2 -0.013 3.954 3.960 0.012 0.000 0.686 108 G HA3 -0.013 3.954 3.960 0.012 0.000 0.686 108 G C -0.097 174.706 174.900 -0.162 0.000 1.275 108 G CA -0.748 44.335 45.100 -0.028 0.000 0.871 108 G HN 0.274 nan 8.290 nan 0.000 0.603 109 G N -1.065 107.584 108.800 -0.252 0.000 2.527 109 G HA2 0.588 4.555 3.960 0.012 0.000 0.248 109 G HA3 0.588 4.555 3.960 0.012 0.000 0.248 109 G C 0.525 175.171 174.900 -0.423 0.000 1.231 109 G CA 0.595 45.478 45.100 -0.362 0.000 0.838 109 G HN 1.829 nan 8.290 nan 0.000 0.570 110 Y N -1.709 118.404 120.300 -0.312 0.000 2.531 110 Y HA 0.319 4.877 4.550 0.015 0.000 0.249 110 Y C 1.594 177.367 175.900 -0.212 0.000 1.168 110 Y CA 0.111 58.045 58.100 -0.276 0.000 1.226 110 Y CB -0.107 38.302 38.460 -0.086 0.000 1.177 110 Y HN 0.442 nan 8.280 nan 0.000 0.527 111 T N -3.126 111.238 114.554 -0.317 0.000 3.084 111 T HA 0.307 4.664 4.350 0.012 0.000 0.270 111 T C 0.832 175.387 174.700 -0.241 0.000 1.008 111 T CA 0.336 62.312 62.100 -0.207 0.000 0.900 111 T CB -0.311 68.430 68.868 -0.212 0.000 1.084 111 T HN 0.334 nan 8.240 nan 0.000 0.538 112 S N 1.877 117.346 115.700 -0.385 0.000 4.041 112 S HA 0.335 4.812 4.470 0.012 0.000 0.194 112 S C 1.397 175.767 174.600 -0.383 0.000 0.942 112 S CA -0.013 57.980 58.200 -0.345 0.000 1.642 112 S CB -1.039 61.961 63.200 -0.334 0.000 0.665 112 S HN 0.305 nan 8.310 nan 0.000 0.698 113 F N 2.498 122.324 119.950 -0.207 0.000 2.287 113 F HA -0.003 4.527 4.527 0.005 0.000 0.301 113 F C 2.063 177.516 175.800 -0.577 0.000 1.069 113 F CA 0.861 58.698 58.000 -0.271 0.000 1.372 113 F CB -1.224 37.676 39.000 -0.167 0.000 1.056 113 F HN 0.426 nan 8.300 nan 0.000 0.523 114 I N -1.201 118.886 120.570 -0.805 0.000 2.928 114 I HA 0.042 4.219 4.170 0.012 0.000 0.266 114 I C 2.135 178.018 176.117 -0.391 0.000 1.234 114 I CA 0.972 61.810 61.300 -0.770 0.000 1.483 114 I CB -0.324 37.319 38.000 -0.594 0.000 1.097 114 I HN 0.076 nan 8.210 nan 0.000 0.455 115 R N 0.619 120.954 120.500 -0.275 0.000 2.279 115 R HA 0.218 4.565 4.340 0.012 0.000 0.195 115 R C 0.211 176.465 176.300 -0.076 0.000 0.905 115 R CA 0.043 56.066 56.100 -0.129 0.000 1.044 115 R CB 0.206 30.453 30.300 -0.089 0.000 1.056 115 R HN 0.286 nan 8.270 nan 0.000 0.535 116 N N 0.789 119.440 118.700 -0.082 0.000 2.576 116 N HA 0.005 4.752 4.740 0.012 0.000 0.269 116 N C -0.256 175.278 175.510 0.041 0.000 1.058 116 N CA -0.084 52.960 53.050 -0.010 0.000 0.860 116 N CB 1.082 39.564 38.487 -0.008 0.000 1.249 116 N HN -0.108 nan 8.380 nan 0.000 0.525 117 N N 1.832 120.585 118.700 0.087 0.000 2.251 117 N HA -0.231 4.516 4.740 0.012 0.000 0.196 117 N C 0.880 176.516 175.510 0.210 0.000 0.993 117 N CA 2.745 55.909 53.050 0.189 0.000 0.896 117 N CB 0.257 38.855 38.487 0.184 0.000 0.994 117 N HN 0.652 nan 8.380 nan 0.000 0.452 118 T N -4.660 109.977 114.554 0.138 0.000 3.091 118 T HA 0.207 4.564 4.350 0.012 0.000 0.277 118 T C 0.245 174.993 174.700 0.079 0.000 0.996 118 T CA -0.570 61.597 62.100 0.112 0.000 0.897 118 T CB 0.099 69.012 68.868 0.076 0.000 1.109 118 T HN 0.034 nan 8.240 nan 0.000 0.534 119 K N 2.096 122.556 120.400 0.099 0.000 2.312 119 K HA 0.249 4.576 4.320 0.012 0.000 0.287 119 K C -0.334 176.347 176.600 0.136 0.000 1.062 119 K CA -0.116 56.220 56.287 0.082 0.000 0.934 119 K CB -0.042 32.483 32.500 0.043 0.000 1.027 119 K HN 0.246 nan 8.250 nan 0.000 0.478 120 N N 1.928 120.677 118.700 0.081 0.000 2.721 120 N HA -0.250 4.497 4.740 0.012 0.000 0.249 120 N C -1.003 174.523 175.510 0.027 0.000 1.072 120 N CA 0.873 53.997 53.050 0.124 0.000 0.710 120 N CB -1.051 37.579 38.487 0.239 0.000 0.993 120 N HN 0.530 nan 8.380 nan 0.000 0.547 121 I N -1.453 118.977 120.570 -0.233 0.000 2.686 121 I HA 0.294 4.471 4.170 0.012 0.000 0.295 121 I C 1.119 177.066 176.117 -0.282 0.000 1.114 121 I CA -0.982 60.226 61.300 -0.153 0.000 1.038 121 I CB 1.545 39.536 38.000 -0.014 0.000 1.238 121 I HN -0.176 nan 8.210 nan 0.000 0.420 122 V N 6.011 125.847 119.914 -0.131 0.000 2.295 122 V HA -0.175 3.952 4.120 0.012 0.000 0.246 122 V C 0.060 175.980 176.094 -0.289 0.000 1.049 122 V CA 1.601 63.803 62.300 -0.162 0.000 1.024 122 V CB -0.847 30.957 31.823 -0.031 0.000 0.648 122 V HN 0.603 nan 8.190 nan 0.000 0.447 123 Y N -1.727 118.663 120.300 0.149 0.000 2.536 123 Y HA 0.521 5.078 4.550 0.012 0.000 0.347 123 Y C -2.454 173.554 175.900 0.180 0.000 1.000 123 Y CA -3.135 55.005 58.100 0.067 0.000 1.051 123 Y CB 1.128 39.498 38.460 -0.151 0.000 1.259 123 Y HN -0.061 nan 8.280 nan 0.000 0.468 124 P HA -0.092 nan 4.420 nan 0.000 0.261 124 P C 0.598 178.133 177.300 0.392 0.000 1.173 124 P CA 0.499 63.758 63.100 0.266 0.000 0.760 124 P CB 0.302 32.103 31.700 0.169 0.000 0.783 125 F N 4.557 124.685 119.950 0.296 0.000 2.147 125 F HA -0.289 4.244 4.527 0.010 0.000 0.301 125 F C 1.643 177.658 175.800 0.360 0.000 1.084 125 F CA 2.345 60.574 58.000 0.382 0.000 1.268 125 F CB -0.355 38.828 39.000 0.304 0.000 1.009 125 F HN 0.342 nan 8.300 nan 0.000 0.486 126 D N -0.560 119.997 120.400 0.261 0.000 2.350 126 D HA -0.189 4.458 4.640 0.012 0.000 0.216 126 D C 1.600 177.888 176.300 -0.021 0.000 0.968 126 D CA 0.935 54.987 54.000 0.087 0.000 0.894 126 D CB -1.039 39.837 40.800 0.127 0.000 0.909 126 D HN 0.480 nan 8.370 nan 0.000 0.520 127 Q N -1.214 118.551 119.800 -0.059 0.000 2.403 127 Q HA 0.061 4.408 4.340 0.012 0.000 0.203 127 Q C -0.428 175.332 176.000 -0.401 0.000 0.932 127 Q CA 0.127 55.780 55.803 -0.251 0.000 0.945 127 Q CB 0.175 28.698 28.738 -0.360 0.000 1.045 127 Q HN 0.382 nan 8.270 nan 0.000 0.511 128 Y N 0.069 120.240 120.300 -0.216 0.000 2.330 128 Y HA 0.169 4.728 4.550 0.015 0.000 0.336 128 Y C 1.078 176.778 175.900 -0.333 0.000 1.036 128 Y CA -0.723 57.184 58.100 -0.321 0.000 1.125 128 Y CB 0.802 39.008 38.460 -0.423 0.000 1.194 128 Y HN 0.018 nan 8.280 nan 0.000 0.469 129 I N -0.409 120.064 120.570 -0.163 0.000 3.968 129 I HA 0.646 4.824 4.170 0.012 0.000 0.328 129 I C 0.426 176.459 176.117 -0.139 0.000 1.290 129 I CA 0.009 61.235 61.300 -0.124 0.000 1.163 129 I CB 0.385 38.333 38.000 -0.087 0.000 1.024 129 I HN 0.427 nan 8.210 nan 0.000 0.413 130 A N 0.812 123.442 122.820 -0.317 0.000 2.589 130 A HA 0.673 5.000 4.320 0.012 0.000 0.296 130 A C -1.419 175.806 177.584 -0.600 0.000 1.062 130 A CA -0.413 51.431 52.037 -0.323 0.000 0.686 130 A CB 0.957 19.718 19.000 -0.397 0.000 1.282 130 A HN 0.333 nan 8.150 nan 0.000 0.404 131 H N 1.315 120.394 119.070 0.016 0.000 2.991 131 H HA 0.288 4.851 4.556 0.011 0.000 0.304 131 H C -1.511 173.983 175.328 0.276 0.000 1.040 131 H CA -0.261 55.847 56.048 0.100 0.000 1.410 131 H CB 0.754 30.661 29.762 0.242 0.000 1.529 131 H HN 0.656 nan 8.280 nan 0.000 0.509 132 W N 3.394 124.765 121.300 0.118 0.000 2.417 132 W HA 0.355 5.020 4.660 0.008 0.000 0.317 132 W C -0.019 176.535 176.519 0.060 0.000 1.121 132 W CA -0.822 56.558 57.345 0.059 0.000 1.208 132 W CB 0.926 30.385 29.460 -0.003 0.000 1.253 132 W HN 0.347 nan 8.180 nan 0.000 0.533 133 I N 4.965 125.682 120.570 0.245 0.000 2.378 133 I HA 0.313 4.490 4.170 0.012 0.000 0.291 133 I C -0.183 175.884 176.117 -0.082 0.000 0.992 133 I CA -1.226 60.129 61.300 0.091 0.000 1.154 133 I CB 1.174 39.209 38.000 0.057 0.000 1.315 133 I HN 0.211 nan 8.210 nan 0.000 0.448 134 I N 5.593 126.069 120.570 -0.157 0.000 2.306 134 I HA 0.329 4.506 4.170 0.012 0.000 0.288 134 I C 0.727 176.478 176.117 -0.610 0.000 1.036 134 I CA -0.258 60.824 61.300 -0.363 0.000 1.221 134 I CB 1.430 39.335 38.000 -0.158 0.000 1.385 134 I HN 0.615 nan 8.210 nan 0.000 0.472 135 G N 5.634 113.635 108.800 -1.331 0.000 2.348 135 G HA2 0.517 4.484 3.960 0.012 0.000 0.312 135 G HA3 0.517 4.484 3.960 0.012 0.000 0.312 135 G C -1.373 172.969 174.900 -0.930 0.000 1.126 135 G CA -0.195 44.087 45.100 -1.363 0.000 0.865 135 G HN 0.375 nan 8.290 nan 0.000 0.474 136 Y N 0.759 120.921 120.300 -0.229 0.000 2.377 136 Y HA 0.529 5.088 4.550 0.014 0.000 0.339 136 Y C 0.048 176.008 175.900 0.101 0.000 1.011 136 Y CA -0.613 57.367 58.100 -0.201 0.000 1.093 136 Y CB 2.773 40.927 38.460 -0.510 0.000 1.201 136 Y HN 0.352 nan 8.280 nan 0.000 0.455 137 V N 4.365 124.396 119.914 0.196 0.000 2.577 137 V HA 0.428 4.556 4.120 0.012 0.000 0.303 137 V C -1.261 174.943 176.094 0.182 0.000 1.042 137 V CA -1.116 61.288 62.300 0.172 0.000 0.872 137 V CB 1.200 33.078 31.823 0.093 0.000 0.998 137 V HN 0.641 nan 8.190 nan 0.000 0.423 138 Y N 0.977 121.370 120.300 0.156 0.000 2.545 138 Y HA 0.826 5.379 4.550 0.006 0.000 0.348 138 Y C -0.192 175.824 175.900 0.194 0.000 1.002 138 Y CA -1.109 57.100 58.100 0.183 0.000 1.039 138 Y CB 1.631 40.265 38.460 0.290 0.000 1.271 138 Y HN 0.428 nan 8.280 nan 0.000 0.467 139 T N 4.155 118.820 114.554 0.185 0.000 2.743 139 T HA 0.317 4.674 4.350 0.012 0.000 0.293 139 T C -0.128 174.719 174.700 0.244 0.000 0.945 139 T CA -0.630 61.532 62.100 0.104 0.000 1.030 139 T CB 0.318 69.247 68.868 0.101 0.000 0.912 139 T HN 0.646 nan 8.240 nan 0.000 0.483 140 R N 2.530 123.144 120.500 0.191 0.000 2.537 140 R HA 0.368 4.715 4.340 0.012 0.000 0.280 140 R C -0.927 175.479 176.300 0.178 0.000 1.058 140 R CA -0.104 56.156 56.100 0.266 0.000 1.057 140 R CB 0.314 30.720 30.300 0.176 0.000 0.973 140 R HN 0.383 nan 8.270 nan 0.000 0.438 141 V N 3.539 123.546 119.914 0.154 0.000 2.604 141 V HA 0.384 4.511 4.120 0.012 0.000 0.305 141 V C -0.210 175.912 176.094 0.046 0.000 1.043 141 V CA -0.967 61.379 62.300 0.077 0.000 0.888 141 V CB 1.715 33.562 31.823 0.039 0.000 0.995 141 V HN 0.993 nan 8.190 nan 0.000 0.429 142 A N 3.427 126.266 122.820 0.031 0.000 2.522 142 A HA 0.375 4.702 4.320 0.012 0.000 0.256 142 A C 0.692 178.281 177.584 0.009 0.000 1.086 142 A CA 0.163 52.211 52.037 0.019 0.000 0.763 142 A CB -0.367 18.644 19.000 0.018 0.000 1.024 142 A HN 0.846 nan 8.150 nan 0.000 0.502 143 T N 4.313 118.871 114.554 0.007 0.000 2.853 143 T HA 0.282 4.639 4.350 0.012 0.000 0.298 143 T C 0.615 175.319 174.700 0.006 0.000 0.978 143 T CA 0.410 62.512 62.100 0.003 0.000 1.152 143 T CB 0.132 69.002 68.868 0.003 0.000 0.914 143 T HN 0.707 nan 8.240 nan 0.000 0.539 144 R N 1.505 122.009 120.500 0.007 0.000 2.797 144 R HA 0.401 4.748 4.340 0.012 0.000 0.251 144 R C 1.661 177.971 176.300 0.017 0.000 1.107 144 R CA -1.049 55.057 56.100 0.010 0.000 1.084 144 R CB 0.958 31.262 30.300 0.008 0.000 1.205 144 R HN 0.530 nan 8.270 nan 0.000 0.515 145 K N 0.739 121.148 120.400 0.015 0.000 2.152 145 K HA -0.156 4.171 4.320 0.012 0.000 0.206 145 K C 1.560 178.175 176.600 0.026 0.000 1.048 145 K CA 2.104 58.400 56.287 0.014 0.000 0.933 145 K CB -0.039 32.465 32.500 0.006 0.000 0.721 145 K HN 0.631 nan 8.250 nan 0.000 0.447 146 S N 0.401 116.126 115.700 0.041 0.000 2.400 146 S HA -0.136 4.342 4.470 0.012 0.000 0.232 146 S C 1.688 176.376 174.600 0.147 0.000 1.025 146 S CA 1.458 59.709 58.200 0.085 0.000 0.993 146 S CB -0.455 62.802 63.200 0.094 0.000 0.808 146 S HN 0.392 nan 8.310 nan 0.000 0.478 147 S N 0.873 116.633 115.700 0.101 0.000 2.803 147 S HA 0.369 4.846 4.470 0.012 0.000 0.228 147 S C 0.737 175.397 174.600 0.099 0.000 0.953 147 S CA -0.242 58.027 58.200 0.116 0.000 0.983 147 S CB -0.574 62.656 63.200 0.050 0.000 0.784 147 S HN 0.505 nan 8.310 nan 0.000 0.498 148 L N 0.883 122.147 121.223 0.069 0.000 3.014 148 L HA 0.394 4.741 4.340 0.012 0.000 0.263 148 L C 0.446 177.318 176.870 0.003 0.000 1.207 148 L CA -0.304 54.558 54.840 0.037 0.000 1.017 148 L CB -0.002 42.068 42.059 0.018 0.000 1.360 148 L HN 0.364 nan 8.230 nan 0.000 0.560 149 K N -1.149 119.233 120.400 -0.030 0.000 2.433 149 K HA 0.681 5.008 4.320 0.012 0.000 0.252 149 K C -0.353 176.119 176.600 -0.213 0.000 1.015 149 K CA -0.744 55.448 56.287 -0.157 0.000 0.860 149 K CB 1.457 33.787 32.500 -0.284 0.000 1.359 149 K HN -0.112 nan 8.250 nan 0.000 0.452 150 T N -1.707 112.664 114.554 -0.306 0.000 2.881 150 T HA 0.456 4.813 4.350 0.012 0.000 0.278 150 T C -0.580 173.859 174.700 -0.436 0.000 0.982 150 T CA -0.325 61.574 62.100 -0.335 0.000 0.989 150 T CB 0.263 68.868 68.868 -0.438 0.000 1.058 150 T HN 0.493 nan 8.240 nan 0.000 0.529 151 Y N -0.953 119.225 120.300 -0.204 0.000 2.669 151 Y HA 0.516 5.072 4.550 0.011 0.000 0.335 151 Y C 0.499 176.330 175.900 -0.116 0.000 1.116 151 Y CA -1.268 56.757 58.100 -0.124 0.000 1.081 151 Y CB 1.980 40.388 38.460 -0.087 0.000 1.297 151 Y HN 0.660 nan 8.280 nan 0.000 0.484 152 N N 0.244 119.015 118.700 0.118 0.000 2.402 152 N HA 0.399 5.146 4.740 0.012 0.000 0.294 152 N C 0.653 176.195 175.510 0.054 0.000 1.203 152 N CA -0.505 52.573 53.050 0.046 0.000 0.838 152 N CB 2.036 40.536 38.487 0.021 0.000 1.306 152 N HN 0.592 nan 8.380 nan 0.000 0.510 153 I N 0.903 121.491 120.570 0.031 0.000 2.248 153 I HA -0.316 3.861 4.170 0.012 0.000 0.248 153 I C 1.915 178.046 176.117 0.024 0.000 1.107 153 I CA 1.170 62.486 61.300 0.026 0.000 1.373 153 I CB -0.372 37.642 38.000 0.023 0.000 1.055 153 I HN 0.560 nan 8.210 nan 0.000 0.418 154 N N 1.117 119.833 118.700 0.025 0.000 2.550 154 N HA -0.182 4.565 4.740 0.012 0.000 0.186 154 N C 0.914 176.439 175.510 0.026 0.000 1.110 154 N CA 0.954 54.017 53.050 0.022 0.000 0.912 154 N CB -0.460 38.038 38.487 0.019 0.000 0.968 154 N HN 0.517 nan 8.380 nan 0.000 0.448 155 E N 0.014 120.239 120.200 0.041 0.000 2.501 155 E HA 0.225 4.582 4.350 0.012 0.000 0.200 155 E C 1.287 177.872 176.600 -0.027 0.000 1.016 155 E CA -0.324 56.105 56.400 0.049 0.000 0.921 155 E CB 0.230 30.032 29.700 0.170 0.000 1.034 155 E HN 0.209 nan 8.360 nan 0.000 0.468 156 L N 0.903 122.107 121.223 -0.032 0.000 2.021 156 L HA -0.308 4.039 4.340 0.012 0.000 0.215 156 L C 1.586 178.400 176.870 -0.094 0.000 1.074 156 L CA 1.807 56.608 54.840 -0.066 0.000 0.760 156 L CB -0.489 41.557 42.059 -0.022 0.000 0.889 156 L HN 0.271 nan 8.230 nan 0.000 0.433 157 N N -0.796 117.867 118.700 -0.062 0.000 2.453 157 N HA -0.151 4.596 4.740 0.012 0.000 0.183 157 N C 1.408 176.867 175.510 -0.086 0.000 1.041 157 N CA 0.675 53.687 53.050 -0.063 0.000 0.900 157 N CB 0.084 38.549 38.487 -0.037 0.000 0.961 157 N HN 0.436 nan 8.380 nan 0.000 0.443 158 E N 0.290 120.428 120.200 -0.103 0.000 2.400 158 E HA 0.098 4.455 4.350 0.012 0.000 0.195 158 E C -0.026 176.442 176.600 -0.221 0.000 1.012 158 E CA -0.002 56.339 56.400 -0.098 0.000 0.875 158 E CB 0.428 30.130 29.700 0.003 0.000 0.859 158 E HN 0.353 nan 8.360 nan 0.000 0.498 159 I N 4.549 124.857 120.570 -0.437 0.000 2.598 159 I HA 0.030 4.207 4.170 0.012 0.000 0.284 159 I C -1.897 174.033 176.117 -0.312 0.000 1.140 159 I CA -1.606 59.307 61.300 -0.644 0.000 1.420 159 I CB 0.076 37.658 38.000 -0.697 0.000 1.387 159 I HN -0.135 nan 8.210 nan 0.000 0.553 160 P HA 0.194 nan 4.420 nan 0.000 0.275 160 P C -1.093 176.100 177.300 -0.179 0.000 1.227 160 P CA -0.478 62.532 63.100 -0.150 0.000 0.781 160 P CB 0.889 32.543 31.700 -0.077 0.000 0.906 161 K N 3.640 123.896 120.400 -0.241 0.000 2.143 161 K HA 0.296 4.623 4.320 0.012 0.000 0.272 161 K C -1.431 174.988 176.600 -0.300 0.000 1.001 161 K CA -1.569 54.492 56.287 -0.377 0.000 0.915 161 K CB 1.022 33.081 32.500 -0.736 0.000 1.047 161 K HN 0.356 nan 8.250 nan 0.000 0.458 162 P HA -0.010 nan 4.420 nan 0.000 0.257 162 P C -1.173 176.161 177.300 0.056 0.000 1.281 162 P CA 0.325 63.392 63.100 -0.056 0.000 0.826 162 P CB 0.109 31.798 31.700 -0.018 0.000 1.237 163 Y N -3.005 117.309 120.300 0.023 0.000 2.570 163 Y HA 0.652 5.210 4.550 0.012 0.000 0.345 163 Y C 0.947 176.910 175.900 0.105 0.000 1.014 163 Y CA -1.241 56.937 58.100 0.130 0.000 1.063 163 Y CB 1.243 39.767 38.460 0.105 0.000 1.272 163 Y HN -0.436 nan 8.280 nan 0.000 0.477 164 K N 0.864 121.451 120.400 0.312 0.000 2.354 164 K HA 0.423 4.750 4.320 0.012 0.000 0.210 164 K C 0.068 176.795 176.600 0.211 0.000 1.184 164 K CA 0.317 56.701 56.287 0.163 0.000 0.880 164 K CB 0.556 33.122 32.500 0.111 0.000 1.328 164 K HN 1.001 nan 8.250 nan 0.000 0.466 165 G N 1.886 110.817 108.800 0.219 0.000 3.418 165 G HA2 0.370 4.337 3.960 0.012 0.000 0.325 165 G HA3 0.370 4.337 3.960 0.012 0.000 0.325 165 G C -1.046 173.922 174.900 0.114 0.000 1.556 165 G CA -0.422 44.760 45.100 0.138 0.000 1.047 165 G HN 0.025 nan 8.290 nan 0.000 0.500 166 V N 1.900 121.889 119.914 0.124 0.000 2.572 166 V HA 0.252 4.379 4.120 0.012 0.000 0.291 166 V C 0.357 176.411 176.094 -0.067 0.000 1.039 166 V CA 0.105 62.422 62.300 0.029 0.000 1.055 166 V CB 0.764 32.539 31.823 -0.080 0.000 0.969 166 V HN 0.545 nan 8.190 nan 0.000 0.482 167 K N 3.348 123.677 120.400 -0.117 0.000 2.318 167 K HA 0.809 5.136 4.320 0.012 0.000 0.249 167 K C -1.223 175.296 176.600 -0.135 0.000 0.942 167 K CA -0.687 55.467 56.287 -0.222 0.000 0.808 167 K CB 2.665 34.794 32.500 -0.618 0.000 1.189 167 K HN 0.441 nan 8.250 nan 0.000 0.428 168 V N 3.973 123.866 119.914 -0.035 0.000 2.962 168 V HA 0.768 4.896 4.120 0.012 0.000 0.313 168 V C -1.865 174.305 176.094 0.127 0.000 1.099 168 V CA -0.595 61.573 62.300 -0.220 0.000 0.971 168 V CB 1.446 32.961 31.823 -0.514 0.000 1.028 168 V HN 0.722 nan 8.190 nan 0.000 0.430 169 F N 4.192 124.081 119.950 -0.101 0.000 2.662 169 F HA 0.818 5.354 4.527 0.015 0.000 0.312 169 F C -1.766 173.908 175.800 -0.210 0.000 1.113 169 F CA -1.329 56.604 58.000 -0.112 0.000 0.951 169 F CB 1.787 40.706 39.000 -0.134 0.000 1.344 169 F HN 0.563 nan 8.300 nan 0.000 0.462 170 L N 2.511 123.797 121.223 0.106 0.000 2.381 170 L HA 0.741 5.088 4.340 0.012 0.000 0.274 170 L C -1.445 175.416 176.870 -0.015 0.000 0.988 170 L CA -0.389 54.413 54.840 -0.063 0.000 0.824 170 L CB 1.785 43.692 42.059 -0.253 0.000 1.263 170 L HN 0.939 nan 8.230 nan 0.000 0.410 171 Q N 2.495 122.308 119.800 0.021 0.000 2.472 171 Q HA 0.332 4.679 4.340 0.012 0.000 0.281 171 Q C -1.837 174.150 176.000 -0.022 0.000 0.997 171 Q CA -0.584 55.181 55.803 -0.064 0.000 0.828 171 Q CB 2.224 30.936 28.738 -0.043 0.000 1.443 171 Q HN 0.598 nan 8.270 nan 0.000 0.390 172 D N 2.197 122.548 120.400 -0.082 0.000 2.414 172 D HA 0.020 4.667 4.640 0.012 0.000 0.242 172 D C 0.484 176.741 176.300 -0.071 0.000 1.129 172 D CA 0.059 54.084 54.000 0.042 0.000 0.885 172 D CB 1.194 41.955 40.800 -0.066 0.000 1.198 172 D HN 0.560 nan 8.370 nan 0.000 0.437 173 K N 3.093 123.542 120.400 0.081 0.000 2.044 173 K HA -0.152 4.175 4.320 0.012 0.000 0.210 173 K C 2.197 178.627 176.600 -0.283 0.000 1.049 173 K CA 1.293 57.573 56.287 -0.012 0.000 0.927 173 K CB -0.135 32.431 32.500 0.111 0.000 0.713 173 K HN 0.703 nan 8.250 nan 0.000 0.443 174 W N 0.644 121.649 121.300 -0.492 0.000 2.374 174 W HA -0.140 4.527 4.660 0.011 0.000 0.288 174 W C 1.300 177.643 176.519 -0.294 0.000 1.218 174 W CA 0.535 57.356 57.345 -0.873 0.000 1.245 174 W CB -0.887 28.241 29.460 -0.553 0.000 1.126 174 W HN -0.131 nan 8.180 nan 0.000 0.545 175 V N 3.317 122.651 119.914 -0.966 0.000 2.343 175 V HA -0.302 3.825 4.120 0.012 0.000 0.247 175 V C 2.486 178.352 176.094 -0.380 0.000 1.051 175 V CA 2.505 64.250 62.300 -0.924 0.000 1.036 175 V CB -0.746 30.484 31.823 -0.988 0.000 0.654 175 V HN 0.369 nan 8.190 nan 0.000 0.451 176 I N -1.297 119.117 120.570 -0.259 0.000 3.883 176 I HA 0.449 4.626 4.170 0.012 0.000 0.326 176 I C 1.113 177.247 176.117 0.029 0.000 1.283 176 I CA -0.084 61.142 61.300 -0.123 0.000 1.161 176 I CB -0.327 37.689 38.000 0.027 0.000 1.012 176 I HN 0.072 nan 8.210 nan 0.000 0.421 177 A N 1.832 124.689 122.820 0.061 0.000 2.498 177 A HA 0.573 4.900 4.320 0.012 0.000 0.239 177 A C 0.671 178.489 177.584 0.390 0.000 1.068 177 A CA 0.455 52.646 52.037 0.258 0.000 0.766 177 A CB -0.200 18.964 19.000 0.273 0.000 1.003 177 A HN 0.521 nan 8.150 nan 0.000 0.497 178 G N -0.111 108.921 108.800 0.386 0.000 2.795 178 G HA2 0.491 4.458 3.960 0.012 0.000 0.267 178 G HA3 0.491 4.458 3.960 0.012 0.000 0.267 178 G C -0.067 175.049 174.900 0.359 0.000 1.362 178 G CA 0.286 45.528 45.100 0.237 0.000 1.048 178 G HN 0.721 nan 8.290 nan 0.000 0.547 179 D N -1.508 118.939 120.400 0.079 0.000 2.431 179 D HA 0.131 4.779 4.640 0.012 0.000 0.213 179 D C 0.424 176.841 176.300 0.195 0.000 1.130 179 D CA -0.056 53.884 54.000 -0.100 0.000 0.834 179 D CB 0.085 40.639 40.800 -0.411 0.000 0.985 179 D HN 0.178 nan 8.370 nan 0.000 0.504 180 L N 0.655 122.071 121.223 0.321 0.000 2.346 180 L HA 0.706 5.053 4.340 0.012 0.000 0.274 180 L C 0.312 177.429 176.870 0.413 0.000 1.007 180 L CA -1.622 53.417 54.840 0.331 0.000 0.818 180 L CB 1.936 44.125 42.059 0.216 0.000 1.284 180 L HN -0.106 nan 8.230 nan 0.000 0.424 181 A N 1.165 124.227 122.820 0.403 0.000 2.483 181 A HA 0.375 4.702 4.320 0.012 0.000 0.238 181 A C 1.136 178.846 177.584 0.210 0.000 1.070 181 A CA 0.457 52.696 52.037 0.337 0.000 0.770 181 A CB 0.336 19.606 19.000 0.451 0.000 1.008 181 A HN 0.984 nan 8.150 nan 0.000 0.497 182 G N 0.026 108.906 108.800 0.134 0.000 2.880 182 G HA2 0.375 4.342 3.960 0.012 0.000 0.209 182 G HA3 0.375 4.342 3.960 0.012 0.000 0.209 182 G C 0.440 175.398 174.900 0.096 0.000 1.157 182 G CA 0.956 46.117 45.100 0.100 0.000 0.779 182 G HN 1.664 nan 8.290 nan 0.000 0.539 183 S N -2.571 113.201 115.700 0.120 0.000 2.567 183 S HA 0.620 5.097 4.470 0.012 0.000 0.270 183 S C 0.585 175.259 174.600 0.124 0.000 1.152 183 S CA 0.094 58.352 58.200 0.096 0.000 0.835 183 S CB 1.284 64.519 63.200 0.058 0.000 1.115 183 S HN 0.314 nan 8.310 nan 0.000 0.459 184 G N 1.966 110.823 108.800 0.095 0.000 2.670 184 G HA2 0.031 3.998 3.960 0.012 0.000 0.219 184 G HA3 0.031 3.998 3.960 0.012 0.000 0.219 184 G C 1.116 176.053 174.900 0.062 0.000 1.342 184 G CA 0.649 45.809 45.100 0.099 0.000 0.902 184 G HN 0.871 nan 8.290 nan 0.000 0.553 185 N N 1.174 119.894 118.700 0.034 0.000 2.364 185 N HA -0.095 4.652 4.740 0.012 0.000 0.183 185 N C 1.634 177.132 175.510 -0.020 0.000 1.022 185 N CA 2.044 55.099 53.050 0.009 0.000 0.883 185 N CB -1.020 37.472 38.487 0.008 0.000 0.965 185 N HN 0.387 nan 8.380 nan 0.000 0.438 186 T N -3.715 110.825 114.554 -0.023 0.000 3.145 186 T HA 0.078 4.436 4.350 0.012 0.000 0.255 186 T C 0.256 174.879 174.700 -0.129 0.000 1.039 186 T CA 0.109 62.174 62.100 -0.058 0.000 0.928 186 T CB -1.321 67.531 68.868 -0.028 0.000 1.029 186 T HN 0.377 nan 8.240 nan 0.000 0.554 187 T N 0.933 115.403 114.554 -0.140 0.000 2.980 187 T HA -0.241 4.116 4.350 0.012 0.000 0.455 187 T C -0.230 174.221 174.700 -0.416 0.000 0.775 187 T CA 0.314 62.212 62.100 -0.338 0.000 2.318 187 T CB -2.308 66.127 68.868 -0.722 0.000 1.636 187 T HN 0.675 nan 8.240 nan 0.000 0.543 188 N N 0.764 119.423 118.700 -0.067 0.000 2.430 188 N HA 0.535 5.282 4.740 0.012 0.000 0.298 188 N C 0.391 175.917 175.510 0.028 0.000 1.130 188 N CA -0.949 52.072 53.050 -0.047 0.000 0.894 188 N CB 1.208 39.686 38.487 -0.016 0.000 1.209 188 N HN 0.462 nan 8.380 nan 0.000 0.503 189 I N 0.833 121.283 120.570 -0.200 0.000 2.529 189 I HA 0.149 4.327 4.170 0.012 0.000 0.284 189 I C 1.206 177.170 176.117 -0.255 0.000 1.082 189 I CA -0.189 60.704 61.300 -0.679 0.000 1.406 189 I CB 0.858 38.334 38.000 -0.873 0.000 1.405 189 I HN 0.419 nan 8.210 nan 0.000 0.548 190 G N 3.737 112.458 108.800 -0.131 0.000 2.412 190 G HA2 0.491 4.458 3.960 0.012 0.000 0.318 190 G HA3 0.491 4.458 3.960 0.012 0.000 0.318 190 G C -0.193 174.803 174.900 0.161 0.000 1.146 190 G CA -0.441 44.711 45.100 0.087 0.000 0.882 190 G HN 0.683 nan 8.290 nan 0.000 0.501 191 S N 0.689 116.531 115.700 0.236 0.000 2.686 191 S HA 0.586 5.063 4.470 0.012 0.000 0.270 191 S C 0.779 175.533 174.600 0.256 0.000 1.194 191 S CA -0.744 57.639 58.200 0.305 0.000 0.990 191 S CB 0.633 64.154 63.200 0.535 0.000 1.029 191 S HN 0.929 nan 8.310 nan 0.000 0.560 192 I N -0.970 119.704 120.570 0.172 0.000 2.938 192 I HA 0.319 4.496 4.170 0.012 0.000 0.285 192 I C 0.004 176.227 176.117 0.178 0.000 1.182 192 I CA -0.366 60.963 61.300 0.048 0.000 1.388 192 I CB 0.052 37.941 38.000 -0.185 0.000 1.390 192 I HN 0.731 nan 8.210 nan 0.000 0.600 193 H N 4.263 123.340 119.070 0.012 0.000 2.724 193 H HA 0.780 5.343 4.556 0.012 0.000 0.278 193 H C -0.681 174.617 175.328 -0.050 0.000 1.159 193 H CA -0.147 55.920 56.048 0.033 0.000 1.254 193 H CB 0.332 30.097 29.762 0.005 0.000 1.412 193 H HN 0.883 nan 8.280 nan 0.000 0.488 194 A N 4.078 126.824 122.820 -0.123 0.000 2.535 194 A HA 0.437 4.764 4.320 0.012 0.000 0.296 194 A C -0.990 176.520 177.584 -0.122 0.000 1.248 194 A CA -0.832 51.051 52.037 -0.256 0.000 0.686 194 A CB 1.038 19.853 19.000 -0.309 0.000 1.315 194 A HN 0.707 nan 8.150 nan 0.000 0.460 195 H N -0.564 118.519 119.070 0.022 0.000 2.547 195 H HA 0.193 4.756 4.556 0.013 0.000 0.362 195 H C 0.700 176.203 175.328 0.291 0.000 1.181 195 H CA 0.634 56.757 56.048 0.124 0.000 1.376 195 H CB 0.698 30.490 29.762 0.050 0.000 1.488 195 H HN 0.782 nan 8.280 nan 0.000 0.583 196 Y N 2.861 123.359 120.300 0.331 0.000 2.139 196 Y HA -0.359 4.197 4.550 0.010 0.000 0.282 196 Y C 2.463 178.484 175.900 0.203 0.000 1.179 196 Y CA 2.472 60.754 58.100 0.303 0.000 1.161 196 Y CB -0.001 38.575 38.460 0.194 0.000 0.970 196 Y HN 0.663 nan 8.280 nan 0.000 0.511 197 K N -0.459 119.979 120.400 0.063 0.000 2.152 197 K HA -0.203 4.125 4.320 0.012 0.000 0.206 197 K C 1.495 177.973 176.600 -0.203 0.000 1.048 197 K CA 2.009 58.218 56.287 -0.130 0.000 0.933 197 K CB -0.435 32.057 32.500 -0.013 0.000 0.721 197 K HN 0.279 nan 8.250 nan 0.000 0.447 198 D N 0.199 120.507 120.400 -0.153 0.000 2.219 198 D HA -0.099 4.548 4.640 0.012 0.000 0.205 198 D C 1.648 177.661 176.300 -0.478 0.000 0.970 198 D CA 1.008 54.832 54.000 -0.294 0.000 0.851 198 D CB -0.152 40.458 40.800 -0.316 0.000 0.943 198 D HN 0.272 nan 8.370 nan 0.000 0.488 199 F N 0.551 120.216 119.950 -0.475 0.000 2.187 199 F HA -0.097 4.440 4.527 0.017 0.000 0.295 199 F C 2.528 177.833 175.800 -0.824 0.000 1.091 199 F CA 0.349 57.889 58.000 -0.766 0.000 1.308 199 F CB -0.616 37.632 39.000 -1.253 0.000 1.030 199 F HN -0.200 nan 8.300 nan 0.000 0.487 200 V N 0.134 119.688 119.914 -0.600 0.000 2.295 200 V HA -0.282 3.845 4.120 0.012 0.000 0.246 200 V C 2.016 177.914 176.094 -0.327 0.000 1.049 200 V CA 2.099 64.120 62.300 -0.466 0.000 1.024 200 V CB -0.559 30.973 31.823 -0.485 0.000 0.648 200 V HN 0.322 nan 8.190 nan 0.000 0.447 201 E N -0.229 119.792 120.200 -0.298 0.000 2.358 201 E HA 0.111 4.468 4.350 0.012 0.000 0.195 201 E C 1.449 177.902 176.600 -0.245 0.000 1.010 201 E CA 0.563 56.824 56.400 -0.231 0.000 0.856 201 E CB -0.050 29.535 29.700 -0.190 0.000 0.795 201 E HN 0.679 nan 8.360 nan 0.000 0.504 202 G N 2.369 110.983 108.800 -0.310 0.000 2.289 202 G HA2 -0.295 3.672 3.960 0.012 0.000 0.280 202 G HA3 -0.295 3.672 3.960 0.012 0.000 0.280 202 G C -0.166 174.560 174.900 -0.290 0.000 1.089 202 G CA -0.010 44.894 45.100 -0.327 0.000 0.939 202 G HN 0.128 nan 8.290 nan 0.000 0.499 203 K N 0.953 121.178 120.400 -0.293 0.000 2.333 203 K HA 0.404 4.732 4.320 0.012 0.000 0.241 203 K C 1.377 177.827 176.600 -0.250 0.000 1.193 203 K CA 0.229 56.378 56.287 -0.231 0.000 1.142 203 K CB 0.574 32.954 32.500 -0.201 0.000 1.731 203 K HN 0.400 nan 8.250 nan 0.000 0.344 204 G N 0.594 109.257 108.800 -0.227 0.000 2.531 204 G HA2 0.278 4.245 3.960 0.012 0.000 0.281 204 G HA3 0.278 4.245 3.960 0.012 0.000 0.281 204 G C 0.861 175.677 174.900 -0.140 0.000 1.382 204 G CA -0.611 44.373 45.100 -0.193 0.000 1.045 204 G HN 0.479 nan 8.290 nan 0.000 0.533 205 I N -3.811 116.660 120.570 -0.166 0.000 4.139 205 I HA 0.458 4.635 4.170 0.012 0.000 0.320 205 I C -0.171 175.817 176.117 -0.216 0.000 1.290 205 I CA -0.350 60.802 61.300 -0.247 0.000 1.253 205 I CB 0.221 37.970 38.000 -0.419 0.000 1.122 205 I HN 0.013 nan 8.210 nan 0.000 0.421 206 F N 2.882 122.912 119.950 0.135 0.000 2.399 206 F HA 0.244 4.777 4.527 0.010 0.000 0.342 206 F C 1.230 177.232 175.800 0.337 0.000 1.106 206 F CA -0.132 58.015 58.000 0.244 0.000 1.196 206 F CB 0.409 39.641 39.000 0.388 0.000 1.163 206 F HN -0.088 nan 8.300 nan 0.000 0.547 207 D N 0.044 120.711 120.400 0.446 0.000 2.249 207 D HA -0.001 4.646 4.640 0.012 0.000 0.205 207 D C 0.418 176.879 176.300 0.267 0.000 0.962 207 D CA 0.921 55.115 54.000 0.324 0.000 0.860 207 D CB 0.226 41.151 40.800 0.208 0.000 0.955 207 D HN 0.434 nan 8.370 nan 0.000 0.505 208 S N -1.760 114.002 115.700 0.103 0.000 2.596 208 S HA 0.263 4.740 4.470 0.012 0.000 0.270 208 S C 0.564 174.701 174.600 -0.772 0.000 1.155 208 S CA -0.865 57.057 58.200 -0.463 0.000 0.827 208 S CB 2.218 65.293 63.200 -0.209 0.000 1.130 208 S HN -0.090 nan 8.310 nan 0.000 0.467 209 E N 0.325 119.713 120.200 -1.354 0.000 2.150 209 E HA -0.178 4.180 4.350 0.012 0.000 0.193 209 E C 0.654 177.140 176.600 -0.190 0.000 0.985 209 E CA 1.560 57.420 56.400 -0.900 0.000 0.814 209 E CB -0.143 29.005 29.700 -0.919 0.000 0.752 209 E HN 0.652 nan 8.360 nan 0.000 0.466 210 D N 0.375 120.665 120.400 -0.183 0.000 2.178 210 D HA -0.169 4.478 4.640 0.012 0.000 0.202 210 D C 1.701 178.005 176.300 0.008 0.000 0.974 210 D CA 0.843 54.820 54.000 -0.037 0.000 0.841 210 D CB -0.083 40.705 40.800 -0.020 0.000 0.953 210 D HN 0.369 nan 8.370 nan 0.000 0.478 211 E N -0.281 119.932 120.200 0.023 0.000 2.107 211 E HA -0.141 4.216 4.350 0.012 0.000 0.191 211 E C 1.970 178.490 176.600 -0.133 0.000 0.982 211 E CA 0.216 56.684 56.400 0.112 0.000 0.809 211 E CB -0.055 29.814 29.700 0.283 0.000 0.756 211 E HN 0.163 nan 8.360 nan 0.000 0.459 212 F N 1.508 121.172 119.950 -0.477 0.000 2.075 212 F HA -0.190 4.342 4.527 0.009 0.000 0.297 212 F C 1.831 177.448 175.800 -0.305 0.000 1.113 212 F CA 1.449 58.880 58.000 -0.948 0.000 1.218 212 F CB -0.534 38.170 39.000 -0.494 0.000 0.984 212 F HN -0.030 nan 8.300 nan 0.000 0.472 213 L N 0.262 121.217 121.223 -0.447 0.000 2.012 213 L HA -0.260 4.087 4.340 0.012 0.000 0.210 213 L C 2.312 179.057 176.870 -0.207 0.000 1.073 213 L CA 2.043 56.655 54.840 -0.379 0.000 0.748 213 L CB -0.943 41.088 42.059 -0.047 0.000 0.891 213 L HN 0.222 nan 8.230 nan 0.000 0.431 214 D N -1.093 119.257 120.400 -0.083 0.000 2.117 214 D HA -0.271 4.376 4.640 0.012 0.000 0.197 214 D C 2.054 178.338 176.300 -0.026 0.000 0.987 214 D CA 1.143 55.168 54.000 0.042 0.000 0.829 214 D CB -0.089 40.832 40.800 0.202 0.000 0.961 214 D HN 0.283 nan 8.370 nan 0.000 0.460 215 Y N -0.710 119.329 120.300 -0.435 0.000 2.128 215 Y HA -0.186 4.370 4.550 0.010 0.000 0.284 215 Y C 1.636 177.234 175.900 -0.504 0.000 1.154 215 Y CA 1.797 59.465 58.100 -0.720 0.000 1.149 215 Y CB -0.463 37.454 38.460 -0.905 0.000 0.976 215 Y HN 0.109 nan 8.280 nan 0.000 0.505 216 W N -0.048 121.152 121.300 -0.166 0.000 2.678 216 W HA 0.060 4.732 4.660 0.020 0.000 0.256 216 W C 2.299 178.703 176.519 -0.191 0.000 1.280 216 W CA 0.524 57.724 57.345 -0.242 0.000 1.345 216 W CB -0.036 29.177 29.460 -0.413 0.000 1.118 216 W HN -0.146 nan 8.180 nan 0.000 0.629 217 R N -0.016 120.489 120.500 0.008 0.000 2.193 217 R HA 0.010 4.357 4.340 0.012 0.000 0.213 217 R C 1.010 177.328 176.300 0.030 0.000 1.055 217 R CA 0.772 56.885 56.100 0.022 0.000 0.995 217 R CB -0.155 30.151 30.300 0.011 0.000 0.893 217 R HN 0.167 nan 8.270 nan 0.000 0.459 218 N N -0.536 118.165 118.700 0.001 0.000 2.200 218 N HA -0.034 4.713 4.740 0.012 0.000 0.224 218 N C -0.913 174.408 175.510 -0.315 0.000 1.179 218 N CA -0.076 52.946 53.050 -0.047 0.000 0.877 218 N CB 0.664 39.221 38.487 0.117 0.000 1.072 218 N HN 0.091 nan 8.380 nan 0.000 0.519 219 Y N 2.848 122.851 120.300 -0.494 0.000 2.402 219 Y HA 0.027 4.585 4.550 0.013 0.000 0.333 219 Y C 0.483 176.095 175.900 -0.481 0.000 1.076 219 Y CA -0.017 57.627 58.100 -0.761 0.000 1.299 219 Y CB 0.443 38.393 38.460 -0.850 0.000 1.197 219 Y HN -0.086 nan 8.280 nan 0.000 0.517 220 E N 5.813 125.534 120.200 -0.798 0.000 2.343 220 E HA 0.113 4.470 4.350 0.012 0.000 0.269 220 E C 0.785 177.191 176.600 -0.324 0.000 1.047 220 E CA -0.252 55.876 56.400 -0.452 0.000 0.874 220 E CB 0.976 30.401 29.700 -0.458 0.000 1.033 220 E HN 0.820 nan 8.360 nan 0.000 0.409 221 R N 0.349 120.831 120.500 -0.030 0.000 2.193 221 R HA -0.067 4.280 4.340 0.012 0.000 0.229 221 R C 0.973 177.301 176.300 0.046 0.000 1.110 221 R CA 1.218 57.393 56.100 0.126 0.000 0.988 221 R CB -0.100 30.268 30.300 0.113 0.000 0.871 221 R HN 0.564 nan 8.270 nan 0.000 0.458 222 T N -3.587 110.926 114.554 -0.068 0.000 2.906 222 T HA 0.191 4.548 4.350 0.012 0.000 0.295 222 T C 0.988 175.612 174.700 -0.127 0.000 1.061 222 T CA -0.518 61.547 62.100 -0.058 0.000 1.000 222 T CB 1.992 70.836 68.868 -0.039 0.000 1.103 222 T HN 0.022 nan 8.240 nan 0.000 0.486 223 S N 0.820 116.468 115.700 -0.087 0.000 2.419 223 S HA -0.265 4.212 4.470 0.012 0.000 0.235 223 S C 1.847 176.378 174.600 -0.114 0.000 1.019 223 S CA 1.286 59.421 58.200 -0.108 0.000 0.982 223 S CB -0.761 62.409 63.200 -0.050 0.000 0.789 223 S HN 0.824 nan 8.310 nan 0.000 0.490 224 Q N 1.042 120.790 119.800 -0.087 0.000 2.061 224 Q HA -0.068 4.279 4.340 0.012 0.000 0.204 224 Q C 2.172 178.107 176.000 -0.108 0.000 0.984 224 Q CA 1.691 57.447 55.803 -0.078 0.000 0.846 224 Q CB -0.285 28.419 28.738 -0.055 0.000 0.902 224 Q HN 0.668 nan 8.270 nan 0.000 0.421 225 L N -0.096 121.046 121.223 -0.135 0.000 2.217 225 L HA -0.090 4.257 4.340 0.012 0.000 0.211 225 L C 2.433 179.148 176.870 -0.257 0.000 1.107 225 L CA 0.765 55.503 54.840 -0.170 0.000 0.783 225 L CB -0.224 41.734 42.059 -0.169 0.000 0.919 225 L HN 0.168 nan 8.230 nan 0.000 0.442 226 R N -0.513 119.802 120.500 -0.308 0.000 2.240 226 R HA -0.012 4.335 4.340 0.012 0.000 0.203 226 R C 1.824 177.963 176.300 -0.269 0.000 1.011 226 R CA 0.180 56.033 56.100 -0.412 0.000 1.007 226 R CB -0.162 29.838 30.300 -0.500 0.000 0.911 226 R HN 0.332 nan 8.270 nan 0.000 0.468 227 N N 1.812 120.408 118.700 -0.173 0.000 2.094 227 N HA -0.179 4.568 4.740 0.012 0.000 0.191 227 N C 1.083 176.540 175.510 -0.087 0.000 1.023 227 N CA 1.831 54.818 53.050 -0.105 0.000 0.857 227 N CB -0.210 38.233 38.487 -0.073 0.000 1.013 227 N HN 0.379 nan 8.380 nan 0.000 0.426 228 D N -0.929 119.412 120.400 -0.098 0.000 2.339 228 D HA 0.040 4.687 4.640 0.012 0.000 0.217 228 D C 1.273 177.534 176.300 -0.066 0.000 1.050 228 D CA 0.464 54.431 54.000 -0.056 0.000 0.856 228 D CB 0.304 41.083 40.800 -0.036 0.000 0.922 228 D HN 0.202 nan 8.370 nan 0.000 0.518 229 K N -0.956 119.329 120.400 -0.191 0.000 3.784 229 K HA 0.250 4.578 4.320 0.012 0.000 0.226 229 K C -0.845 175.573 176.600 -0.302 0.000 1.180 229 K CA -0.287 55.792 56.287 -0.347 0.000 1.557 229 K CB 0.601 32.734 32.500 -0.611 0.000 2.225 229 K HN 0.100 nan 8.250 nan 0.000 0.479 230 Y N -1.191 118.830 120.300 -0.465 0.000 2.519 230 Y HA 0.479 5.036 4.550 0.011 0.000 0.336 230 Y C -0.592 175.133 175.900 -0.291 0.000 1.089 230 Y CA -1.029 56.879 58.100 -0.320 0.000 1.025 230 Y CB 1.025 39.301 38.460 -0.307 0.000 1.318 230 Y HN 0.201 nan 8.280 nan 0.000 0.452 231 N N 1.670 120.402 118.700 0.053 0.000 2.184 231 N HA 0.076 4.823 4.740 0.012 0.000 0.206 231 N C -1.067 174.587 175.510 0.240 0.000 1.151 231 N CA 0.294 53.374 53.050 0.051 0.000 0.878 231 N CB 0.366 38.858 38.487 0.008 0.000 1.014 231 N HN 0.934 nan 8.380 nan 0.000 0.512 232 N N -1.393 117.506 118.700 0.331 0.000 3.116 232 N HA 0.076 4.823 4.740 0.012 0.000 0.244 232 N C 0.286 175.997 175.510 0.334 0.000 1.485 232 N CA -0.679 52.550 53.050 0.298 0.000 0.884 232 N CB 0.411 38.983 38.487 0.141 0.000 1.415 232 N HN -0.283 nan 8.380 nan 0.000 0.524 233 I N 0.337 120.970 120.570 0.105 0.000 2.286 233 I HA -0.131 4.046 4.170 0.012 0.000 0.248 233 I C 1.572 177.783 176.117 0.158 0.000 1.115 233 I CA 1.699 63.035 61.300 0.060 0.000 1.392 233 I CB -0.674 37.185 38.000 -0.235 0.000 1.065 233 I HN 0.629 nan 8.210 nan 0.000 0.418 234 S N 0.328 116.086 115.700 0.096 0.000 2.343 234 S HA -0.213 4.264 4.470 0.012 0.000 0.219 234 S C 1.853 176.520 174.600 0.111 0.000 1.033 234 S CA 1.668 59.917 58.200 0.081 0.000 1.014 234 S CB -0.452 62.776 63.200 0.048 0.000 0.915 234 S HN 0.551 nan 8.310 nan 0.000 0.435 235 E N -0.155 120.125 120.200 0.134 0.000 2.160 235 E HA -0.208 4.149 4.350 0.012 0.000 0.195 235 E C 1.862 178.559 176.600 0.163 0.000 0.991 235 E CA 1.282 57.771 56.400 0.148 0.000 0.810 235 E CB -0.256 29.539 29.700 0.158 0.000 0.742 235 E HN 0.682 nan 8.360 nan 0.000 0.466 236 Y N 1.587 121.873 120.300 -0.024 0.000 2.200 236 Y HA -0.150 4.408 4.550 0.014 0.000 0.290 236 Y C 2.101 178.034 175.900 0.055 0.000 1.137 236 Y CA 1.492 59.420 58.100 -0.287 0.000 1.163 236 Y CB 0.018 38.197 38.460 -0.469 0.000 0.988 236 Y HN -0.193 nan 8.280 nan 0.000 0.518 237 R N 0.140 120.645 120.500 0.009 0.000 2.092 237 R HA -0.134 4.213 4.340 0.012 0.000 0.231 237 R C 1.883 178.181 176.300 -0.003 0.000 1.119 237 R CA 1.318 57.392 56.100 -0.044 0.000 0.970 237 R CB -0.270 30.077 30.300 0.078 0.000 0.864 237 R HN 0.404 nan 8.270 nan 0.000 0.440 238 N N -0.054 118.678 118.700 0.053 0.000 2.142 238 N HA -0.198 4.549 4.740 0.012 0.000 0.186 238 N C 1.305 176.906 175.510 0.152 0.000 1.023 238 N CA 0.974 54.076 53.050 0.086 0.000 0.852 238 N CB -0.384 38.151 38.487 0.079 0.000 0.998 238 N HN 0.311 nan 8.380 nan 0.000 0.424 239 W N 1.984 123.239 121.300 -0.076 0.000 2.338 239 W HA -0.030 4.638 4.660 0.014 0.000 0.304 239 W C 1.810 178.248 176.519 -0.134 0.000 1.212 239 W CA 0.825 58.123 57.345 -0.078 0.000 1.264 239 W CB -0.159 29.261 29.460 -0.067 0.000 1.142 239 W HN -0.099 nan 8.180 nan 0.000 0.512 240 I N -0.222 120.244 120.570 -0.174 0.000 2.202 240 I HA -0.289 3.888 4.170 0.012 0.000 0.242 240 I C 2.219 178.215 176.117 -0.201 0.000 1.091 240 I CA 1.537 62.639 61.300 -0.330 0.000 1.368 240 I CB -1.776 36.021 38.000 -0.338 0.000 1.058 240 I HN 0.090 nan 8.210 nan 0.000 0.410 241 Y N 2.240 122.432 120.300 -0.180 0.000 2.207 241 Y HA -0.213 4.344 4.550 0.012 0.000 0.287 241 Y C 2.559 178.379 175.900 -0.133 0.000 1.156 241 Y CA 1.755 59.781 58.100 -0.123 0.000 1.182 241 Y CB -0.163 38.253 38.460 -0.072 0.000 0.979 241 Y HN 0.066 nan 8.280 nan 0.000 0.521 242 R N -0.554 119.913 120.500 -0.056 0.000 2.313 242 R HA 0.145 4.492 4.340 0.012 0.000 0.199 242 R C 1.122 177.280 176.300 -0.236 0.000 0.958 242 R CA 0.699 56.728 56.100 -0.119 0.000 1.047 242 R CB -0.048 30.239 30.300 -0.021 0.000 0.955 242 R HN 0.541 nan 8.270 nan 0.000 0.481 243 G N 1.475 110.076 108.800 -0.331 0.000 2.138 243 G HA2 -0.283 3.684 3.960 0.012 0.000 0.193 243 G HA3 -0.283 3.684 3.960 0.012 0.000 0.193 243 G C -0.077 174.528 174.900 -0.490 0.000 0.998 243 G CA -0.245 44.649 45.100 -0.343 0.000 0.668 243 G HN 0.331 nan 8.290 nan 0.000 0.516 244 R N -1.133 118.850 120.500 -0.863 0.000 3.261 244 R HA -0.191 4.156 4.340 0.012 0.000 0.257 244 R C 0.569 176.392 176.300 -0.797 0.000 1.014 244 R CA 1.813 56.989 56.100 -1.540 0.000 0.681 244 R CB -1.908 27.713 30.300 -1.131 0.000 1.155 244 R HN 1.105 nan 8.270 nan 0.000 0.424 245 K N 0.000 120.086 120.400 -0.523 0.000 2.780 245 K HA 0.000 4.327 4.320 0.012 0.000 0.191 245 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 245 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543