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 3g1l_1_A DATA FIRST_RESID 22 DATA SEQUENCE GDDRELAILA TAENLLEDRP LADISVDDLA KGAGISRPTF YFYFPSKEAV DATA SEQUENCE LLTLLDRVVN QADMALQTLA ENPADTDREN MWRTGINVFF ETFGSHKAVT DATA SEQUENCE RAGQAARATS VEVAELWSTF MQKWIAYTAA VIDAERDRGA APRTLPAHEL DATA SEQUENCE ATALNLMNER TLFASFAGEQ PSVPEARVLD TLVHIWVTSI YGEN 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 22 G C 0.000 174.953 174.900 0.088 0.000 0.946 22 G CA 0.000 45.156 45.100 0.094 0.000 0.502 23 D N 1.460 121.890 120.400 0.049 0.000 2.269 23 D HA -0.015 4.625 4.640 -0.000 0.000 0.208 23 D C 1.403 177.668 176.300 -0.058 0.000 0.963 23 D CA 0.888 54.892 54.000 0.006 0.000 0.864 23 D CB 0.037 40.846 40.800 0.015 0.000 0.936 23 D HN 0.238 nan 8.370 nan 0.000 0.505 24 D N 0.628 121.004 120.400 -0.040 0.000 2.263 24 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 24 D C 2.011 178.258 176.300 -0.088 0.000 0.971 24 D CA 0.471 54.443 54.000 -0.046 0.000 0.867 24 D CB -0.094 40.693 40.800 -0.021 0.000 0.929 24 D HN 0.203 nan 8.370 nan 0.000 0.492 25 R N 0.465 120.869 120.500 -0.161 0.000 2.062 25 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 25 R C 2.220 178.266 176.300 -0.423 0.000 1.128 25 R CA 0.868 56.796 56.100 -0.287 0.000 0.960 25 R CB -0.064 30.005 30.300 -0.384 0.000 0.855 25 R HN 0.208 nan 8.270 nan 0.000 0.432 26 E N 0.825 120.694 120.200 -0.550 0.000 2.031 26 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 26 E C 1.930 178.510 176.600 -0.032 0.000 0.994 26 E CA 1.138 57.368 56.400 -0.284 0.000 0.800 26 E CB -0.006 29.572 29.700 -0.203 0.000 0.752 26 E HN 0.249 nan 8.360 nan 0.000 0.447 27 L N 0.332 121.526 121.223 -0.047 0.000 2.079 27 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 27 L C 2.653 179.514 176.870 -0.015 0.000 1.081 27 L CA 1.121 55.954 54.840 -0.011 0.000 0.752 27 L CB -0.539 41.509 42.059 -0.017 0.000 0.896 27 L HN 0.228 nan 8.230 nan 0.000 0.433 28 A N 0.209 123.008 122.820 -0.036 0.000 1.933 28 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 28 A C 2.190 179.771 177.584 -0.006 0.000 1.175 28 A CA 1.336 53.359 52.037 -0.023 0.000 0.628 28 A CB -0.532 18.450 19.000 -0.029 0.000 0.814 28 A HN 0.363 nan 8.150 nan 0.000 0.444 29 I N -0.480 120.096 120.570 0.010 0.000 2.252 29 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 29 I C 2.405 178.512 176.117 -0.016 0.000 1.102 29 I CA 1.041 62.369 61.300 0.047 0.000 1.385 29 I CB -0.381 37.709 38.000 0.150 0.000 1.064 29 I HN 0.298 nan 8.210 nan 0.000 0.414 30 L N 0.618 121.834 121.223 -0.013 0.000 2.017 30 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 30 L C 2.901 179.751 176.870 -0.034 0.000 1.073 30 L CA 1.519 56.333 54.840 -0.044 0.000 0.745 30 L CB -0.702 41.361 42.059 0.006 0.000 0.894 30 L HN 0.246 nan 8.230 nan 0.000 0.432 31 A N -0.470 122.340 122.820 -0.017 0.000 1.877 31 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 31 A C 2.337 179.908 177.584 -0.022 0.000 1.186 31 A CA 2.330 54.357 52.037 -0.016 0.000 0.620 31 A CB -0.963 18.030 19.000 -0.013 0.000 0.822 31 A HN 0.406 nan 8.150 nan 0.000 0.443 32 T N 0.506 115.047 114.554 -0.021 0.000 2.684 32 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 32 T C 2.223 176.901 174.700 -0.036 0.000 1.036 32 T CA 1.836 63.921 62.100 -0.025 0.000 1.148 32 T CB -0.551 68.307 68.868 -0.016 0.000 0.863 32 T HN 0.621 nan 8.240 nan 0.000 0.436 33 A N 1.291 124.083 122.820 -0.047 0.000 1.883 33 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 33 A C 2.221 179.776 177.584 -0.048 0.000 1.186 33 A CA 2.116 54.117 52.037 -0.061 0.000 0.624 33 A CB -0.772 18.172 19.000 -0.094 0.000 0.822 33 A HN 0.620 nan 8.150 nan 0.000 0.444 34 E N 0.026 120.202 120.200 -0.039 0.000 2.058 34 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 34 E C 1.899 178.482 176.600 -0.030 0.000 0.997 34 E CA 1.580 57.966 56.400 -0.024 0.000 0.801 34 E CB -0.287 29.412 29.700 -0.002 0.000 0.746 34 E HN 0.775 nan 8.360 nan 0.000 0.450 35 N N -0.170 118.511 118.700 -0.032 0.000 2.036 35 N HA -0.186 4.554 4.740 -0.000 0.000 0.195 35 N C 1.934 177.423 175.510 -0.036 0.000 1.037 35 N CA 1.344 54.374 53.050 -0.034 0.000 0.855 35 N CB -0.118 38.351 38.487 -0.031 0.000 1.033 35 N HN 0.171 nan 8.380 nan 0.000 0.423 36 L N 0.804 122.005 121.223 -0.037 0.000 2.217 36 L HA -0.074 4.266 4.340 -0.000 0.000 0.211 36 L C 1.932 178.780 176.870 -0.037 0.000 1.107 36 L CA 0.489 55.306 54.840 -0.038 0.000 0.783 36 L CB -0.241 41.792 42.059 -0.043 0.000 0.919 36 L HN 0.238 nan 8.230 nan 0.000 0.442 37 L N -0.187 121.013 121.223 -0.038 0.000 2.456 37 L HA -0.158 4.182 4.340 -0.000 0.000 0.224 37 L C 2.404 179.253 176.870 -0.035 0.000 1.148 37 L CA 0.424 55.242 54.840 -0.037 0.000 0.825 37 L CB -0.218 41.819 42.059 -0.037 0.000 0.937 37 L HN 0.260 nan 8.230 nan 0.000 0.450 38 E N 0.316 120.493 120.200 -0.037 0.000 2.152 38 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 38 E C 1.327 177.908 176.600 -0.032 0.000 0.983 38 E CA 1.264 57.641 56.400 -0.039 0.000 0.818 38 E CB 0.214 29.888 29.700 -0.044 0.000 0.758 38 E HN 0.338 nan 8.360 nan 0.000 0.467 39 D N -0.657 119.726 120.400 -0.029 0.000 2.449 39 D HA 0.111 4.751 4.640 -0.000 0.000 0.210 39 D C 0.102 176.389 176.300 -0.023 0.000 1.094 39 D CA 0.167 54.152 54.000 -0.025 0.000 0.846 39 D CB 0.514 41.300 40.800 -0.024 0.000 1.003 39 D HN 0.220 nan 8.370 nan 0.000 0.504 40 R N 0.220 120.705 120.500 -0.025 0.000 2.692 40 R HA 0.463 4.803 4.340 -0.000 0.000 0.269 40 R C -3.221 173.064 176.300 -0.026 0.000 1.030 40 R CA -1.372 54.714 56.100 -0.023 0.000 0.882 40 R CB 1.197 31.483 30.300 -0.023 0.000 1.250 40 R HN -0.298 nan 8.270 nan 0.000 0.465 41 P HA 0.018 nan 4.420 nan 0.000 0.272 41 P C 0.728 178.012 177.300 -0.026 0.000 1.240 41 P CA -0.627 62.459 63.100 -0.024 0.000 0.791 41 P CB 0.788 32.477 31.700 -0.019 0.000 0.978 42 L N 2.499 123.706 121.223 -0.027 0.000 2.051 42 L HA -0.256 4.084 4.340 -0.000 0.000 0.214 42 L C 2.424 179.279 176.870 -0.025 0.000 1.076 42 L CA 2.710 57.533 54.840 -0.029 0.000 0.758 42 L CB -1.603 40.442 42.059 -0.023 0.000 0.890 42 L HN 0.508 nan 8.230 nan 0.000 0.433 43 A N -1.296 121.513 122.820 -0.018 0.000 2.019 43 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 43 A C 1.646 179.219 177.584 -0.018 0.000 1.164 43 A CA 1.814 53.843 52.037 -0.013 0.000 0.644 43 A CB -0.606 18.389 19.000 -0.008 0.000 0.805 43 A HN 0.578 nan 8.150 nan 0.000 0.449 44 D N -0.746 119.641 120.400 -0.021 0.000 2.342 44 D HA 0.252 4.892 4.640 -0.000 0.000 0.221 44 D C -0.004 176.277 176.300 -0.032 0.000 1.101 44 D CA 0.209 54.195 54.000 -0.023 0.000 0.837 44 D CB 0.185 40.973 40.800 -0.020 0.000 0.938 44 D HN 0.430 nan 8.370 nan 0.000 0.508 45 I N 0.852 121.398 120.570 -0.040 0.000 2.441 45 I HA 0.169 4.339 4.170 -0.000 0.000 0.295 45 I C 0.329 176.404 176.117 -0.072 0.000 0.994 45 I CA -0.674 60.593 61.300 -0.056 0.000 1.144 45 I CB 1.823 39.788 38.000 -0.060 0.000 1.314 45 I HN -0.205 nan 8.210 nan 0.000 0.445 46 S N 3.995 119.640 115.700 -0.092 0.000 2.621 46 S HA 0.387 4.857 4.470 -0.000 0.000 0.302 46 S C 0.859 175.329 174.600 -0.217 0.000 1.093 46 S CA -0.853 57.276 58.200 -0.118 0.000 1.017 46 S CB 1.979 65.128 63.200 -0.086 0.000 1.077 46 S HN 0.351 nan 8.310 nan 0.000 0.517 47 V N 1.215 120.945 119.914 -0.307 0.000 2.370 47 V HA -0.235 3.885 4.120 -0.000 0.000 0.252 47 V C 2.385 178.191 176.094 -0.479 0.000 1.068 47 V CA 2.637 64.549 62.300 -0.646 0.000 1.061 47 V CB -1.118 30.259 31.823 -0.743 0.000 0.656 47 V HN 1.057 nan 8.190 nan 0.000 0.455 48 D N -0.086 120.170 120.400 -0.241 0.000 2.097 48 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 48 D C 1.823 178.047 176.300 -0.127 0.000 0.989 48 D CA 1.450 55.364 54.000 -0.144 0.000 0.827 48 D CB -0.184 40.572 40.800 -0.074 0.000 0.966 48 D HN 0.430 nan 8.370 nan 0.000 0.456 49 D N -0.116 120.210 120.400 -0.122 0.000 2.116 49 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 49 D C 2.295 178.536 176.300 -0.099 0.000 0.998 49 D CA 0.752 54.696 54.000 -0.093 0.000 0.836 49 D CB -0.386 40.364 40.800 -0.083 0.000 0.951 49 D HN 0.332 nan 8.370 nan 0.000 0.449 50 L N 0.558 121.686 121.223 -0.157 0.000 2.027 50 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 50 L C 2.616 179.461 176.870 -0.042 0.000 1.074 50 L CA 1.157 55.928 54.840 -0.115 0.000 0.745 50 L CB -0.476 41.479 42.059 -0.173 0.000 0.898 50 L HN -0.029 nan 8.230 nan 0.000 0.433 51 A N 0.275 123.041 122.820 -0.091 0.000 1.858 51 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 51 A C 2.353 179.947 177.584 0.015 0.000 1.190 51 A CA 2.111 54.158 52.037 0.018 0.000 0.617 51 A CB -0.532 18.462 19.000 -0.010 0.000 0.827 51 A HN 0.277 nan 8.150 nan 0.000 0.443 52 K N -0.819 119.571 120.400 -0.018 0.000 2.034 52 K HA -0.166 4.153 4.320 -0.000 0.000 0.214 52 K C 1.987 178.585 176.600 -0.004 0.000 1.051 52 K CA 1.847 58.129 56.287 -0.009 0.000 0.931 52 K CB -0.672 31.815 32.500 -0.022 0.000 0.715 52 K HN 0.411 nan 8.250 nan 0.000 0.446 53 G N -0.436 108.357 108.800 -0.012 0.000 2.432 53 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 53 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 53 G C 1.380 176.282 174.900 0.002 0.000 1.135 53 G CA 0.864 45.958 45.100 -0.009 0.000 0.767 53 G HN 0.444 nan 8.290 nan 0.000 0.550 54 A N -0.286 122.544 122.820 0.018 0.000 2.251 54 A HA 0.479 4.799 4.320 -0.000 0.000 0.209 54 A C 1.871 179.471 177.584 0.026 0.000 1.187 54 A CA 1.193 53.244 52.037 0.024 0.000 0.823 54 A CB -0.424 18.604 19.000 0.047 0.000 0.846 54 A HN 1.599 nan 8.150 nan 0.000 0.486 55 G N -0.043 108.774 108.800 0.027 0.000 2.225 55 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.264 55 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.264 55 G C 0.018 174.945 174.900 0.045 0.000 1.060 55 G CA 0.588 45.704 45.100 0.027 0.000 0.833 55 G HN 1.404 nan 8.290 nan 0.000 0.498 56 I N -3.095 117.515 120.570 0.066 0.000 3.145 56 I HA 0.889 5.058 4.170 -0.000 0.000 0.313 56 I C 0.455 176.632 176.117 0.099 0.000 1.122 56 I CA -0.867 60.492 61.300 0.097 0.000 0.987 56 I CB 1.892 39.984 38.000 0.153 0.000 1.236 56 I HN 0.331 nan 8.210 nan 0.000 0.453 57 S N 1.575 117.343 115.700 0.114 0.000 2.632 57 S HA 0.408 4.878 4.470 -0.000 0.000 0.267 57 S C 0.915 175.606 174.600 0.152 0.000 1.276 57 S CA -0.473 57.791 58.200 0.108 0.000 0.998 57 S CB 1.645 64.904 63.200 0.098 0.000 0.953 57 S HN 0.840 nan 8.310 nan 0.000 0.547 58 R N 1.250 121.827 120.500 0.127 0.000 2.094 58 R HA -0.061 4.279 4.340 -0.000 0.000 0.239 58 R C -0.623 175.878 176.300 0.335 0.000 1.137 58 R CA 2.085 58.281 56.100 0.160 0.000 0.943 58 R CB -1.452 28.929 30.300 0.136 0.000 0.850 58 R HN 0.678 nan 8.270 nan 0.000 0.433 59 P HA -0.081 nan 4.420 nan 0.000 0.218 59 P C 0.889 178.396 177.300 0.345 0.000 1.149 59 P CA 1.424 64.744 63.100 0.367 0.000 0.817 59 P CB -0.064 31.760 31.700 0.207 0.000 0.785 60 T N -0.100 114.617 114.554 0.271 0.000 2.746 60 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 60 T C 1.440 176.378 174.700 0.397 0.000 1.039 60 T CA 1.101 63.361 62.100 0.266 0.000 1.142 60 T CB -1.046 67.952 68.868 0.217 0.000 0.866 60 T HN 0.038 nan 8.240 nan 0.000 0.444 61 F N 1.142 121.228 119.950 0.226 0.000 2.087 61 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 61 F C 1.849 177.751 175.800 0.171 0.000 1.100 61 F CA 1.417 59.525 58.000 0.181 0.000 1.226 61 F CB -0.525 38.431 39.000 -0.073 0.000 0.983 61 F HN 0.167 nan 8.300 nan 0.000 0.479 62 Y N -1.019 119.502 120.300 0.368 0.000 2.574 62 Y HA -0.170 4.380 4.550 0.000 0.000 0.294 62 Y C 2.069 177.992 175.900 0.038 0.000 1.142 62 Y CA 1.253 59.471 58.100 0.196 0.000 1.314 62 Y CB -0.991 37.624 38.460 0.260 0.000 0.991 62 Y HN 0.280 nan 8.280 nan 0.000 0.555 63 F N -1.506 118.438 119.950 -0.009 0.000 2.259 63 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 63 F C 1.402 176.931 175.800 -0.452 0.000 1.088 63 F CA 1.387 59.241 58.000 -0.244 0.000 1.358 63 F CB -0.186 38.594 39.000 -0.367 0.000 1.040 63 F HN 0.011 nan 8.300 nan 0.000 0.505 64 Y N -1.693 118.447 120.300 -0.268 0.000 2.389 64 Y HA 0.190 4.740 4.550 -0.000 0.000 0.292 64 Y C -0.102 175.201 175.900 -0.995 0.000 1.117 64 Y CA 0.184 57.932 58.100 -0.586 0.000 1.195 64 Y CB 0.184 38.418 38.460 -0.377 0.000 1.076 64 Y HN -0.226 nan 8.280 nan 0.000 0.548 65 F N -0.464 119.224 119.950 -0.438 0.000 2.578 65 F HA 0.353 4.880 4.527 -0.000 0.000 0.311 65 F C -1.972 173.683 175.800 -0.242 0.000 1.094 65 F CA -2.552 55.206 58.000 -0.403 0.000 0.923 65 F CB 1.676 40.357 39.000 -0.531 0.000 1.230 65 F HN -0.331 nan 8.300 nan 0.000 0.450 66 P HA 0.013 nan 4.420 nan 0.000 0.229 66 P C -0.367 177.213 177.300 0.466 0.000 1.160 66 P CA 0.706 63.988 63.100 0.304 0.000 0.777 66 P CB 0.438 32.242 31.700 0.174 0.000 0.814 67 S N -1.653 114.288 115.700 0.401 0.000 2.565 67 S HA 0.294 4.764 4.470 -0.000 0.000 0.274 67 S C 0.767 175.571 174.600 0.340 0.000 1.144 67 S CA -0.839 57.587 58.200 0.377 0.000 0.849 67 S CB 1.532 64.875 63.200 0.238 0.000 1.103 67 S HN 0.023 nan 8.310 nan 0.000 0.455 68 K N 0.842 121.390 120.400 0.247 0.000 2.147 68 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 68 K C 1.082 177.708 176.600 0.043 0.000 1.049 68 K CA 1.751 58.112 56.287 0.124 0.000 0.936 68 K CB -0.405 32.092 32.500 -0.005 0.000 0.722 68 K HN 0.584 nan 8.250 nan 0.000 0.446 69 E N 1.532 121.773 120.200 0.068 0.000 2.085 69 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 69 E C 2.116 178.746 176.600 0.050 0.000 0.994 69 E CA 1.748 58.178 56.400 0.051 0.000 0.801 69 E CB -0.319 29.420 29.700 0.065 0.000 0.743 69 E HN 0.520 nan 8.360 nan 0.000 0.453 70 A N 0.410 123.283 122.820 0.090 0.000 2.019 70 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 70 A C 2.407 180.002 177.584 0.018 0.000 1.164 70 A CA 1.207 53.319 52.037 0.125 0.000 0.644 70 A CB -0.506 18.643 19.000 0.248 0.000 0.805 70 A HN 0.148 nan 8.150 nan 0.000 0.449 71 V N -0.291 119.481 119.914 -0.236 0.000 2.307 71 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 71 V C 2.445 178.399 176.094 -0.233 0.000 1.045 71 V CA 1.815 63.757 62.300 -0.595 0.000 1.024 71 V CB -0.865 30.593 31.823 -0.609 0.000 0.651 71 V HN 0.588 nan 8.190 nan 0.000 0.449 72 L N 0.013 121.166 121.223 -0.116 0.000 2.042 72 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 72 L C 2.230 179.096 176.870 -0.007 0.000 1.076 72 L CA 1.976 56.785 54.840 -0.052 0.000 0.749 72 L CB -0.835 41.208 42.059 -0.026 0.000 0.893 72 L HN 0.301 nan 8.230 nan 0.000 0.432 73 L N -0.851 120.385 121.223 0.022 0.000 2.012 73 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 73 L C 2.359 179.271 176.870 0.070 0.000 1.073 73 L CA 2.591 57.469 54.840 0.064 0.000 0.748 73 L CB -1.224 40.887 42.059 0.086 0.000 0.891 73 L HN 0.377 nan 8.230 nan 0.000 0.431 74 T N -0.066 114.535 114.554 0.078 0.000 2.684 74 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 74 T C 1.986 176.709 174.700 0.038 0.000 1.036 74 T CA 1.924 64.084 62.100 0.100 0.000 1.148 74 T CB -0.418 68.582 68.868 0.220 0.000 0.863 74 T HN 0.308 nan 8.240 nan 0.000 0.436 75 L N 0.427 121.648 121.223 -0.004 0.000 2.042 75 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 75 L C 2.555 179.408 176.870 -0.029 0.000 1.076 75 L CA 1.083 55.905 54.840 -0.030 0.000 0.749 75 L CB -0.496 41.538 42.059 -0.042 0.000 0.893 75 L HN 0.258 nan 8.230 nan 0.000 0.432 76 L N -0.302 120.929 121.223 0.014 0.000 2.056 76 L HA -0.236 4.104 4.340 -0.000 0.000 0.207 76 L C 2.358 179.258 176.870 0.050 0.000 1.078 76 L CA 1.715 56.592 54.840 0.061 0.000 0.749 76 L CB -0.536 41.590 42.059 0.111 0.000 0.901 76 L HN 0.452 nan 8.230 nan 0.000 0.433 77 D N -0.154 120.268 120.400 0.038 0.000 2.123 77 D HA -0.233 4.407 4.640 -0.000 0.000 0.196 77 D C 2.040 178.301 176.300 -0.065 0.000 0.992 77 D CA 0.996 54.998 54.000 0.003 0.000 0.833 77 D CB 0.169 41.000 40.800 0.051 0.000 0.954 77 D HN 0.259 nan 8.370 nan 0.000 0.455 78 R N 0.397 120.859 120.500 -0.064 0.000 2.081 78 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 78 R C 2.547 178.727 176.300 -0.202 0.000 1.131 78 R CA 0.514 56.548 56.100 -0.111 0.000 0.960 78 R CB -1.027 29.211 30.300 -0.103 0.000 0.856 78 R HN 0.226 nan 8.270 nan 0.000 0.436 79 V N 0.766 120.533 119.914 -0.245 0.000 2.307 79 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 79 V C 2.617 178.498 176.094 -0.355 0.000 1.045 79 V CA 1.434 63.497 62.300 -0.394 0.000 1.024 79 V CB -0.494 31.106 31.823 -0.372 0.000 0.651 79 V HN 0.020 nan 8.190 nan 0.000 0.449 80 V N 0.699 120.515 119.914 -0.163 0.000 2.287 80 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 80 V C 2.303 178.217 176.094 -0.300 0.000 1.053 80 V CA 2.286 64.516 62.300 -0.118 0.000 1.027 80 V CB -0.790 30.899 31.823 -0.223 0.000 0.646 80 V HN 0.607 nan 8.190 nan 0.000 0.447 81 N N -0.541 117.966 118.700 -0.322 0.000 2.244 81 N HA -0.202 4.538 4.740 -0.000 0.000 0.183 81 N C 1.925 177.389 175.510 -0.077 0.000 1.016 81 N CA 1.318 54.283 53.050 -0.143 0.000 0.866 81 N CB -0.120 38.342 38.487 -0.041 0.000 0.980 81 N HN 0.609 nan 8.380 nan 0.000 0.430 82 Q N 0.896 120.602 119.800 -0.157 0.000 2.050 82 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 82 Q C 1.980 177.858 176.000 -0.204 0.000 0.980 82 Q CA 1.485 57.184 55.803 -0.173 0.000 0.840 82 Q CB -0.021 28.571 28.738 -0.244 0.000 0.898 82 Q HN 0.314 nan 8.270 nan 0.000 0.424 83 A N 0.717 123.365 122.820 -0.286 0.000 1.902 83 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 83 A C 1.712 179.127 177.584 -0.282 0.000 1.181 83 A CA 1.970 53.751 52.037 -0.427 0.000 0.623 83 A CB -0.818 17.860 19.000 -0.537 0.000 0.818 83 A HN 0.581 nan 8.150 nan 0.000 0.443 84 D N -0.868 119.575 120.400 0.072 0.000 2.117 84 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 84 D C 2.038 178.411 176.300 0.123 0.000 0.982 84 D CA 1.591 55.802 54.000 0.352 0.000 0.828 84 D CB -0.185 41.018 40.800 0.671 0.000 0.967 84 D HN 0.455 nan 8.370 nan 0.000 0.464 85 M N -0.101 119.527 119.600 0.047 0.000 2.175 85 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 85 M C 2.335 178.603 176.300 -0.052 0.000 1.063 85 M CA 1.299 56.601 55.300 0.003 0.000 1.119 85 M CB -0.199 32.397 32.600 -0.008 0.000 1.377 85 M HN 0.091 nan 8.290 nan 0.000 0.415 86 A N 0.500 123.256 122.820 -0.107 0.000 1.883 86 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 86 A C 2.094 179.597 177.584 -0.136 0.000 1.186 86 A CA 1.460 53.417 52.037 -0.133 0.000 0.624 86 A CB -0.849 18.039 19.000 -0.186 0.000 0.822 86 A HN 0.415 nan 8.150 nan 0.000 0.444 87 L N -0.016 121.101 121.223 -0.176 0.000 2.046 87 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 87 L C 2.544 179.331 176.870 -0.139 0.000 1.077 87 L CA 2.259 57.013 54.840 -0.143 0.000 0.747 87 L CB -0.731 41.251 42.059 -0.128 0.000 0.896 87 L HN 0.518 nan 8.230 nan 0.000 0.432 88 Q N -1.501 118.237 119.800 -0.104 0.000 2.096 88 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 88 Q C 1.957 177.915 176.000 -0.070 0.000 0.982 88 Q CA 2.218 57.963 55.803 -0.097 0.000 0.850 88 Q CB -0.352 28.363 28.738 -0.039 0.000 0.901 88 Q HN 0.546 nan 8.270 nan 0.000 0.422 89 T N 1.447 115.967 114.554 -0.056 0.000 2.737 89 T HA -0.099 4.250 4.350 -0.000 0.000 0.265 89 T C 1.899 176.579 174.700 -0.034 0.000 1.038 89 T CA 0.779 62.855 62.100 -0.040 0.000 1.144 89 T CB -0.223 68.621 68.868 -0.040 0.000 0.866 89 T HN 0.170 nan 8.240 nan 0.000 0.434 90 L N 0.822 122.021 121.223 -0.040 0.000 2.012 90 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 90 L C 3.058 179.928 176.870 0.000 0.000 1.073 90 L CA 1.444 56.273 54.840 -0.019 0.000 0.748 90 L CB -0.712 41.340 42.059 -0.012 0.000 0.891 90 L HN 0.270 nan 8.230 nan 0.000 0.431 91 A N -0.443 122.369 122.820 -0.014 0.000 1.978 91 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 91 A C 2.079 179.682 177.584 0.031 0.000 1.170 91 A CA 1.895 53.950 52.037 0.030 0.000 0.636 91 A CB -0.366 18.558 19.000 -0.126 0.000 0.810 91 A HN 0.534 nan 8.150 nan 0.000 0.448 92 E N -1.051 119.149 120.200 0.001 0.000 2.340 92 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 92 E C -0.254 176.349 176.600 0.005 0.000 0.996 92 E CA 0.297 56.700 56.400 0.006 0.000 0.869 92 E CB 0.099 29.797 29.700 -0.003 0.000 0.835 92 E HN 0.667 nan 8.360 nan 0.000 0.493 93 N N 1.745 120.445 118.700 -0.000 0.000 2.886 93 N HA 0.170 4.910 4.740 -0.000 0.000 0.285 93 N C -2.755 172.753 175.510 -0.004 0.000 1.706 93 N CA -1.167 51.881 53.050 -0.003 0.000 0.904 93 N CB 1.206 39.688 38.487 -0.008 0.000 1.224 93 N HN -0.082 nan 8.380 nan 0.000 0.488 94 P HA 0.026 nan 4.420 nan 0.000 0.261 94 P C -0.423 176.868 177.300 -0.014 0.000 1.203 94 P CA -0.047 63.047 63.100 -0.009 0.000 0.767 94 P CB 0.468 32.164 31.700 -0.008 0.000 0.785 95 A N 3.753 126.562 122.820 -0.019 0.000 2.488 95 A HA 0.122 4.442 4.320 -0.000 0.000 0.249 95 A C 0.147 177.720 177.584 -0.019 0.000 1.083 95 A CA -0.249 51.777 52.037 -0.017 0.000 0.768 95 A CB -0.078 18.911 19.000 -0.017 0.000 1.017 95 A HN 0.441 nan 8.150 nan 0.000 0.496 96 D N 2.068 122.460 120.400 -0.014 0.000 2.393 96 D HA 0.470 5.110 4.640 -0.000 0.000 0.232 96 D C 0.061 176.354 176.300 -0.013 0.000 1.192 96 D CA 0.799 54.791 54.000 -0.013 0.000 0.882 96 D CB 0.917 41.712 40.800 -0.009 0.000 1.038 96 D HN 0.517 nan 8.370 nan 0.000 0.499 97 T N 0.749 115.294 114.554 -0.016 0.000 2.800 97 T HA 0.157 4.507 4.350 -0.000 0.000 0.327 97 T C -1.713 172.975 174.700 -0.020 0.000 1.838 97 T CA -0.887 61.204 62.100 -0.015 0.000 1.024 97 T CB 0.805 69.665 68.868 -0.013 0.000 1.755 97 T HN 0.309 nan 8.240 nan 0.000 0.507 98 D N 1.243 121.633 120.400 -0.017 0.000 2.363 98 D HA 0.237 4.877 4.640 -0.000 0.000 0.240 98 D C 1.664 177.951 176.300 -0.021 0.000 1.236 98 D CA -0.413 53.572 54.000 -0.025 0.000 0.927 98 D CB 0.529 41.314 40.800 -0.026 0.000 1.150 98 D HN 0.728 nan 8.370 nan 0.000 0.458 99 R N 0.491 120.970 120.500 -0.035 0.000 2.105 99 R HA -0.244 4.096 4.340 -0.000 0.000 0.239 99 R C 1.676 178.077 176.300 0.168 0.000 1.135 99 R CA 1.522 57.633 56.100 0.018 0.000 0.967 99 R CB -0.654 29.602 30.300 -0.074 0.000 0.861 99 R HN 0.733 nan 8.270 nan 0.000 0.442 100 E N 1.068 121.335 120.200 0.113 0.000 2.077 100 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 100 E C 1.613 178.311 176.600 0.164 0.000 0.989 100 E CA 1.482 57.997 56.400 0.191 0.000 0.800 100 E CB -0.093 29.665 29.700 0.096 0.000 0.746 100 E HN 0.426 nan 8.360 nan 0.000 0.452 101 N N 0.110 118.855 118.700 0.075 0.000 2.244 101 N HA -0.159 4.581 4.740 -0.000 0.000 0.183 101 N C 1.909 177.433 175.510 0.023 0.000 1.016 101 N CA 1.219 54.294 53.050 0.042 0.000 0.866 101 N CB -0.117 38.378 38.487 0.014 0.000 0.980 101 N HN 0.233 nan 8.380 nan 0.000 0.430 102 M N -1.232 118.358 119.600 -0.016 0.000 2.086 102 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 102 M C 1.331 177.546 176.300 -0.141 0.000 1.067 102 M CA 1.553 56.774 55.300 -0.132 0.000 1.116 102 M CB -0.252 32.187 32.600 -0.268 0.000 1.348 102 M HN 0.247 nan 8.290 nan 0.000 0.407 103 W N 0.324 121.662 121.300 0.063 0.000 2.381 103 W HA -0.075 4.585 4.660 0.000 0.000 0.301 103 W C 2.664 179.130 176.519 -0.089 0.000 1.205 103 W CA 1.332 58.690 57.345 0.022 0.000 1.285 103 W CB -0.376 29.151 29.460 0.111 0.000 1.133 103 W HN 0.269 nan 8.180 nan 0.000 0.521 104 R N 0.782 121.374 120.500 0.154 0.000 2.091 104 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 104 R C 2.224 178.532 176.300 0.013 0.000 1.136 104 R CA 2.421 58.542 56.100 0.035 0.000 0.959 104 R CB -0.790 29.528 30.300 0.030 0.000 0.856 104 R HN 0.248 nan 8.270 nan 0.000 0.437 105 T N -2.640 111.927 114.554 0.021 0.000 2.788 105 T HA -0.029 4.320 4.350 -0.000 0.000 0.268 105 T C 1.989 176.704 174.700 0.025 0.000 1.044 105 T CA 1.136 63.244 62.100 0.013 0.000 1.139 105 T CB -0.698 68.169 68.868 -0.002 0.000 0.867 105 T HN 0.401 nan 8.240 nan 0.000 0.454 106 G N 1.626 110.449 108.800 0.040 0.000 2.404 106 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.215 106 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.215 106 G C 1.580 176.565 174.900 0.141 0.000 1.174 106 G CA 0.767 45.924 45.100 0.096 0.000 0.780 106 G HN 0.566 nan 8.290 nan 0.000 0.537 107 I N 0.931 121.513 120.570 0.020 0.000 2.264 107 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 107 I C 2.575 178.790 176.117 0.164 0.000 1.111 107 I CA 1.074 62.363 61.300 -0.018 0.000 1.382 107 I CB -0.334 37.477 38.000 -0.316 0.000 1.060 107 I HN 0.243 nan 8.210 nan 0.000 0.418 108 N N 1.032 119.794 118.700 0.103 0.000 2.192 108 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 108 N C 1.936 177.553 175.510 0.179 0.000 1.013 108 N CA 1.228 54.381 53.050 0.172 0.000 0.863 108 N CB 0.164 38.709 38.487 0.097 0.000 0.990 108 N HN 0.135 nan 8.380 nan 0.000 0.430 109 V N 0.642 120.586 119.914 0.050 0.000 2.324 109 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 109 V C 1.745 177.717 176.094 -0.203 0.000 1.060 109 V CA 1.764 63.964 62.300 -0.166 0.000 1.042 109 V CB -0.703 30.878 31.823 -0.404 0.000 0.650 109 V HN 0.257 nan 8.190 nan 0.000 0.450 110 F N -1.375 118.650 119.950 0.124 0.000 2.187 110 F HA 0.001 4.528 4.527 0.000 0.000 0.295 110 F C 2.085 178.188 175.800 0.505 0.000 1.091 110 F CA 1.428 59.613 58.000 0.308 0.000 1.308 110 F CB -0.697 38.425 39.000 0.205 0.000 1.030 110 F HN 0.095 nan 8.300 nan 0.000 0.487 111 F N 1.401 121.617 119.950 0.442 0.000 2.069 111 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 111 F C 2.435 178.445 175.800 0.350 0.000 1.113 111 F CA 1.686 59.974 58.000 0.481 0.000 1.214 111 F CB -0.149 39.021 39.000 0.284 0.000 0.978 111 F HN -0.160 nan 8.300 nan 0.000 0.474 112 E N -0.102 120.214 120.200 0.193 0.000 2.047 112 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 112 E C 2.251 178.804 176.600 -0.077 0.000 0.987 112 E CA 1.815 58.197 56.400 -0.029 0.000 0.799 112 E CB -0.873 28.854 29.700 0.045 0.000 0.752 112 E HN 0.408 nan 8.360 nan 0.000 0.449 113 T N 0.998 115.525 114.554 -0.045 0.000 2.643 113 T HA -0.110 4.240 4.350 -0.000 0.000 0.264 113 T C 1.821 176.445 174.700 -0.127 0.000 1.045 113 T CA 1.269 63.281 62.100 -0.148 0.000 1.155 113 T CB -0.496 68.158 68.868 -0.356 0.000 0.863 113 T HN 0.080 nan 8.240 nan 0.000 0.420 114 F N 1.275 121.289 119.950 0.107 0.000 2.234 114 F HA 0.126 4.653 4.527 0.000 0.000 0.299 114 F C 2.692 178.287 175.800 -0.341 0.000 1.087 114 F CA 0.731 58.792 58.000 0.102 0.000 1.340 114 F CB -0.726 38.577 39.000 0.505 0.000 1.031 114 F HN 0.240 nan 8.300 nan 0.000 0.500 115 G N -1.304 107.193 108.800 -0.505 0.000 2.448 115 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 115 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 115 G C 1.727 176.238 174.900 -0.649 0.000 1.127 115 G CA 1.028 45.410 45.100 -1.197 0.000 0.766 115 G HN 0.311 nan 8.290 nan 0.000 0.552 116 S N -0.336 115.124 115.700 -0.401 0.000 2.562 116 S HA 0.083 4.553 4.470 -0.000 0.000 0.221 116 S C 0.621 174.826 174.600 -0.659 0.000 0.975 116 S CA -0.033 57.910 58.200 -0.428 0.000 0.918 116 S CB -0.044 62.957 63.200 -0.331 0.000 0.772 116 S HN 0.541 nan 8.310 nan 0.000 0.531 117 H N 0.375 119.302 119.070 -0.238 0.000 2.535 117 H HA 0.291 4.847 4.556 -0.000 0.000 0.232 117 H C 0.444 175.678 175.328 -0.158 0.000 1.405 117 H CA -0.258 55.687 56.048 -0.172 0.000 1.224 117 H CB 0.350 30.019 29.762 -0.155 0.000 1.763 117 H HN 0.205 nan 8.280 nan 0.000 0.529 118 K N 0.796 121.098 120.400 -0.164 0.000 2.057 118 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 118 K C 2.130 178.687 176.600 -0.072 0.000 1.049 118 K CA 1.336 57.534 56.287 -0.148 0.000 0.931 118 K CB 0.314 32.712 32.500 -0.171 0.000 0.714 118 K HN 0.257 nan 8.250 nan 0.000 0.440 119 A N 0.889 123.674 122.820 -0.059 0.000 1.873 119 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 119 A C 2.356 179.918 177.584 -0.036 0.000 1.186 119 A CA 1.264 53.275 52.037 -0.044 0.000 0.616 119 A CB -0.614 18.361 19.000 -0.042 0.000 0.823 119 A HN 0.065 nan 8.150 nan 0.000 0.442 120 V N -0.078 119.831 119.914 -0.009 0.000 2.407 120 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 120 V C 2.745 178.829 176.094 -0.018 0.000 1.055 120 V CA 2.478 64.778 62.300 -0.001 0.000 1.049 120 V CB -1.223 30.614 31.823 0.023 0.000 0.662 120 V HN 0.615 nan 8.190 nan 0.000 0.455 121 T N -0.669 113.872 114.554 -0.022 0.000 2.674 121 T HA -0.211 4.139 4.350 -0.000 0.000 0.265 121 T C 2.061 176.594 174.700 -0.278 0.000 1.039 121 T CA 1.647 63.659 62.100 -0.147 0.000 1.150 121 T CB -0.231 68.549 68.868 -0.147 0.000 0.864 121 T HN 0.342 nan 8.240 nan 0.000 0.427 122 R N 0.673 121.069 120.500 -0.173 0.000 2.103 122 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 122 R C 2.724 178.954 176.300 -0.117 0.000 1.132 122 R CA 1.732 57.753 56.100 -0.133 0.000 0.925 122 R CB -0.644 29.616 30.300 -0.067 0.000 0.842 122 R HN 0.386 nan 8.270 nan 0.000 0.430 123 A N -0.022 122.748 122.820 -0.083 0.000 1.908 123 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 123 A C 2.328 179.872 177.584 -0.067 0.000 1.181 123 A CA 1.976 53.976 52.037 -0.061 0.000 0.627 123 A CB -1.214 17.760 19.000 -0.044 0.000 0.818 123 A HN 0.616 nan 8.150 nan 0.000 0.445 124 G N -1.301 107.451 108.800 -0.080 0.000 2.408 124 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 124 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 124 G C 1.615 176.429 174.900 -0.145 0.000 1.150 124 G CA 0.993 46.050 45.100 -0.072 0.000 0.776 124 G HN 0.532 nan 8.290 nan 0.000 0.542 125 Q N 0.725 120.384 119.800 -0.235 0.000 2.061 125 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 125 Q C 2.798 178.718 176.000 -0.133 0.000 0.984 125 Q CA 1.841 57.493 55.803 -0.252 0.000 0.846 125 Q CB -0.459 28.131 28.738 -0.247 0.000 0.902 125 Q HN 0.368 nan 8.270 nan 0.000 0.421 126 A N 0.826 123.590 122.820 -0.093 0.000 1.902 126 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 126 A C 2.278 179.842 177.584 -0.034 0.000 1.181 126 A CA 1.912 53.918 52.037 -0.051 0.000 0.623 126 A CB -0.840 18.136 19.000 -0.040 0.000 0.818 126 A HN 0.520 nan 8.150 nan 0.000 0.443 127 A N -0.434 122.367 122.820 -0.032 0.000 2.121 127 A HA -0.089 4.230 4.320 -0.000 0.000 0.218 127 A C 2.079 179.668 177.584 0.010 0.000 1.154 127 A CA 1.193 53.227 52.037 -0.004 0.000 0.679 127 A CB -0.454 18.549 19.000 0.006 0.000 0.795 127 A HN 0.572 nan 8.150 nan 0.000 0.458 128 R N -0.370 120.126 120.500 -0.006 0.000 2.127 128 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 128 R C 2.338 178.654 176.300 0.027 0.000 1.134 128 R CA 1.219 57.331 56.100 0.019 0.000 0.975 128 R CB -0.418 29.876 30.300 -0.009 0.000 0.865 128 R HN 0.514 nan 8.270 nan 0.000 0.447 129 A N 0.310 123.137 122.820 0.013 0.000 1.969 129 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 129 A C 2.005 179.603 177.584 0.023 0.000 1.169 129 A CA 1.847 53.894 52.037 0.017 0.000 0.635 129 A CB -0.307 18.697 19.000 0.008 0.000 0.810 129 A HN 0.474 nan 8.150 nan 0.000 0.445 130 T N -4.777 109.791 114.554 0.023 0.000 2.975 130 T HA 0.325 4.675 4.350 -0.000 0.000 0.257 130 T C 0.539 175.259 174.700 0.035 0.000 1.003 130 T CA 0.571 62.687 62.100 0.026 0.000 0.932 130 T CB 0.066 68.947 68.868 0.022 0.000 1.087 130 T HN 0.273 nan 8.240 nan 0.000 0.512 131 S N 1.720 117.445 115.700 0.041 0.000 2.596 131 S HA 0.452 4.922 4.470 -0.000 0.000 0.318 131 S C 1.222 175.859 174.600 0.061 0.000 1.097 131 S CA -0.508 57.724 58.200 0.052 0.000 1.080 131 S CB 1.348 64.582 63.200 0.055 0.000 0.991 131 S HN 0.356 nan 8.310 nan 0.000 0.471 132 V N 3.322 123.271 119.914 0.059 0.000 2.759 132 V HA 0.002 4.122 4.120 -0.000 0.000 0.256 132 V C 1.782 177.922 176.094 0.076 0.000 1.080 132 V CA 1.492 63.831 62.300 0.064 0.000 1.101 132 V CB -1.039 30.815 31.823 0.052 0.000 0.698 132 V HN 0.710 nan 8.190 nan 0.000 0.477 133 E N 1.168 121.414 120.200 0.078 0.000 2.028 133 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 133 E C 2.240 178.910 176.600 0.117 0.000 0.984 133 E CA 1.555 58.009 56.400 0.090 0.000 0.800 133 E CB -0.670 29.081 29.700 0.085 0.000 0.758 133 E HN 0.459 nan 8.360 nan 0.000 0.448 134 V N 1.166 121.148 119.914 0.115 0.000 2.343 134 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 134 V C 2.215 178.422 176.094 0.189 0.000 1.051 134 V CA 1.852 64.238 62.300 0.144 0.000 1.036 134 V CB -0.869 31.016 31.823 0.103 0.000 0.654 134 V HN 0.354 nan 8.190 nan 0.000 0.451 135 A N -0.387 122.523 122.820 0.151 0.000 1.908 135 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 135 A C 2.179 179.881 177.584 0.197 0.000 1.181 135 A CA 1.995 54.136 52.037 0.173 0.000 0.627 135 A CB -0.465 18.605 19.000 0.118 0.000 0.818 135 A HN 0.637 nan 8.150 nan 0.000 0.445 136 E N -0.898 119.391 120.200 0.148 0.000 2.152 136 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 136 E C 1.934 178.622 176.600 0.146 0.000 0.983 136 E CA 0.960 57.432 56.400 0.120 0.000 0.818 136 E CB -0.211 29.538 29.700 0.083 0.000 0.758 136 E HN 0.509 nan 8.360 nan 0.000 0.467 137 L N 0.871 122.215 121.223 0.202 0.000 1.994 137 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 137 L C 2.041 179.108 176.870 0.329 0.000 1.071 137 L CA 1.732 56.734 54.840 0.270 0.000 0.745 137 L CB -0.599 41.622 42.059 0.270 0.000 0.892 137 L HN 0.317 nan 8.230 nan 0.000 0.431 138 W N -0.275 121.125 121.300 0.166 0.000 2.335 138 W HA -0.281 4.379 4.660 -0.000 0.000 0.311 138 W C 2.731 179.321 176.519 0.117 0.000 1.213 138 W CA 2.019 59.466 57.345 0.170 0.000 1.274 138 W CB -0.464 29.093 29.460 0.162 0.000 1.148 138 W HN 0.441 nan 8.180 nan 0.000 0.498 139 S N -0.118 115.675 115.700 0.154 0.000 2.359 139 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 139 S C 1.776 176.310 174.600 -0.109 0.000 1.035 139 S CA 2.466 60.683 58.200 0.029 0.000 1.018 139 S CB -0.743 62.503 63.200 0.077 0.000 0.876 139 S HN 0.247 nan 8.310 nan 0.000 0.448 140 T N 1.191 115.683 114.554 -0.104 0.000 2.652 140 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 140 T C 1.358 175.758 174.700 -0.499 0.000 1.039 140 T CA 1.851 63.800 62.100 -0.252 0.000 1.153 140 T CB -0.563 68.163 68.868 -0.237 0.000 0.863 140 T HN 0.475 nan 8.240 nan 0.000 0.428 141 F N 0.686 120.293 119.950 -0.572 0.000 2.259 141 F HA 0.030 4.557 4.527 -0.000 0.000 0.298 141 F C 2.462 177.459 175.800 -1.338 0.000 1.088 141 F CA 0.659 57.993 58.000 -1.110 0.000 1.358 141 F CB -0.427 37.756 39.000 -1.362 0.000 1.040 141 F HN 0.057 nan 8.300 nan 0.000 0.505 142 M N -0.234 118.924 119.600 -0.737 0.000 2.117 142 M HA -0.238 4.242 4.480 -0.000 0.000 0.262 142 M C 2.125 178.312 176.300 -0.189 0.000 1.065 142 M CA 1.667 56.746 55.300 -0.369 0.000 1.114 142 M CB -1.320 31.127 32.600 -0.255 0.000 1.361 142 M HN 0.264 nan 8.290 nan 0.000 0.408 143 Q N -0.303 119.372 119.800 -0.208 0.000 2.084 143 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 143 Q C 2.176 178.130 176.000 -0.077 0.000 0.978 143 Q CA 1.380 57.126 55.803 -0.095 0.000 0.844 143 Q CB -0.180 28.502 28.738 -0.093 0.000 0.898 143 Q HN 0.461 nan 8.270 nan 0.000 0.426 144 K N -0.051 120.211 120.400 -0.231 0.000 2.032 144 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 144 K C 1.777 178.461 176.600 0.140 0.000 1.048 144 K CA 1.392 57.590 56.287 -0.148 0.000 0.927 144 K CB 0.013 32.272 32.500 -0.401 0.000 0.712 144 K HN 0.277 nan 8.250 nan 0.000 0.441 145 W N 0.792 122.178 121.300 0.143 0.000 2.388 145 W HA -0.037 4.623 4.660 -0.000 0.000 0.294 145 W C 1.894 178.520 176.519 0.180 0.000 1.212 145 W CA 0.379 57.855 57.345 0.218 0.000 1.271 145 W CB -0.822 28.735 29.460 0.161 0.000 1.126 145 W HN 0.076 nan 8.180 nan 0.000 0.535 146 I N 0.490 121.213 120.570 0.254 0.000 2.226 146 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 146 I C 2.566 178.715 176.117 0.054 0.000 1.100 146 I CA 1.608 62.944 61.300 0.060 0.000 1.374 146 I CB -0.853 37.085 38.000 -0.104 0.000 1.057 146 I HN -0.162 nan 8.210 nan 0.000 0.413 147 A N -0.044 122.867 122.820 0.152 0.000 1.930 147 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 147 A C 2.271 179.996 177.584 0.236 0.000 1.175 147 A CA 1.435 53.595 52.037 0.207 0.000 0.627 147 A CB -0.871 18.245 19.000 0.195 0.000 0.815 147 A HN 0.514 nan 8.150 nan 0.000 0.443 148 Y N 1.300 121.714 120.300 0.190 0.000 2.184 148 Y HA -0.133 4.417 4.550 -0.000 0.000 0.290 148 Y C 2.602 178.648 175.900 0.242 0.000 1.129 148 Y CA 2.050 60.277 58.100 0.212 0.000 1.144 148 Y CB -0.857 37.763 38.460 0.266 0.000 0.995 148 Y HN 0.311 nan 8.280 nan 0.000 0.513 149 T N 0.878 115.539 114.554 0.178 0.000 2.653 149 T HA -0.326 4.024 4.350 -0.000 0.000 0.268 149 T C 2.085 176.834 174.700 0.082 0.000 1.035 149 T CA 2.029 64.248 62.100 0.198 0.000 1.154 149 T CB -0.923 68.100 68.868 0.258 0.000 0.862 149 T HN 0.495 nan 8.240 nan 0.000 0.441 150 A N 1.160 123.996 122.820 0.028 0.000 1.930 150 A HA 0.258 4.578 4.320 -0.000 0.000 0.217 150 A C 2.651 180.250 177.584 0.026 0.000 1.175 150 A CA 1.706 53.751 52.037 0.014 0.000 0.627 150 A CB -1.017 18.015 19.000 0.053 0.000 0.815 150 A HN 0.526 nan 8.150 nan 0.000 0.443 151 A N -0.405 122.420 122.820 0.009 0.000 1.933 151 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 151 A C 2.212 179.764 177.584 -0.053 0.000 1.175 151 A CA 1.795 53.828 52.037 -0.007 0.000 0.628 151 A CB -0.855 18.162 19.000 0.028 0.000 0.814 151 A HN 0.381 nan 8.150 nan 0.000 0.444 152 V N 0.287 120.114 119.914 -0.144 0.000 2.270 152 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 152 V C 2.413 178.565 176.094 0.097 0.000 1.043 152 V CA 1.954 64.193 62.300 -0.101 0.000 1.014 152 V CB -0.809 30.845 31.823 -0.282 0.000 0.645 152 V HN 0.568 nan 8.190 nan 0.000 0.447 153 I N 0.333 121.018 120.570 0.192 0.000 2.151 153 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 153 I C 2.386 178.530 176.117 0.046 0.000 1.080 153 I CA 1.853 63.225 61.300 0.119 0.000 1.339 153 I CB -0.580 37.413 38.000 -0.010 0.000 1.039 153 I HN 0.330 nan 8.210 nan 0.000 0.409 154 D N 0.940 121.358 120.400 0.030 0.000 2.104 154 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 154 D C 2.257 178.575 176.300 0.031 0.000 0.994 154 D CA 1.679 55.693 54.000 0.022 0.000 0.830 154 D CB -0.241 40.572 40.800 0.022 0.000 0.959 154 D HN 0.383 nan 8.370 nan 0.000 0.452 155 A N 1.420 124.259 122.820 0.032 0.000 1.883 155 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 155 A C 2.069 179.686 177.584 0.056 0.000 1.186 155 A CA 1.550 53.608 52.037 0.034 0.000 0.624 155 A CB -0.419 18.592 19.000 0.018 0.000 0.822 155 A HN 0.087 nan 8.150 nan 0.000 0.444 156 E N -0.182 120.070 120.200 0.087 0.000 2.077 156 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 156 E C 2.226 178.889 176.600 0.106 0.000 0.989 156 E CA 1.178 57.660 56.400 0.138 0.000 0.800 156 E CB -0.346 29.487 29.700 0.222 0.000 0.746 156 E HN 0.641 nan 8.360 nan 0.000 0.452 157 R N 0.647 121.183 120.500 0.060 0.000 2.075 157 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 157 R C 1.971 178.295 176.300 0.040 0.000 1.126 157 R CA 1.337 57.460 56.100 0.038 0.000 0.963 157 R CB -0.107 30.199 30.300 0.010 0.000 0.858 157 R HN 0.088 nan 8.270 nan 0.000 0.435 158 D N 0.376 120.799 120.400 0.037 0.000 2.144 158 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 158 D C 1.718 178.040 176.300 0.036 0.000 0.984 158 D CA 1.243 55.262 54.000 0.031 0.000 0.834 158 D CB -0.071 40.746 40.800 0.028 0.000 0.955 158 D HN 0.356 nan 8.370 nan 0.000 0.465 159 R N -0.402 120.126 120.500 0.047 0.000 2.313 159 R HA 0.222 4.562 4.340 -0.000 0.000 0.199 159 R C 1.267 177.598 176.300 0.052 0.000 0.958 159 R CA 0.801 56.929 56.100 0.047 0.000 1.047 159 R CB -0.102 30.227 30.300 0.049 0.000 0.955 159 R HN 0.040 nan 8.270 nan 0.000 0.481 160 G N -0.178 108.657 108.800 0.057 0.000 2.143 160 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.249 160 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.249 160 G C 0.811 175.761 174.900 0.082 0.000 0.981 160 G CA 0.205 45.339 45.100 0.057 0.000 0.665 160 G HN 0.544 nan 8.290 nan 0.000 0.528 161 A N -0.839 122.054 122.820 0.121 0.000 2.030 161 A HA 0.768 5.088 4.320 -0.000 0.000 0.215 161 A C 1.477 179.243 177.584 0.304 0.000 1.164 161 A CA 1.920 54.068 52.037 0.186 0.000 0.697 161 A CB 0.099 19.229 19.000 0.216 0.000 0.827 161 A HN 2.062 nan 8.150 nan 0.000 0.457 162 A N 0.819 123.773 122.820 0.222 0.000 2.342 162 A HA 0.682 5.002 4.320 -0.000 0.000 0.323 162 A C -2.876 174.736 177.584 0.046 0.000 1.125 162 A CA -1.929 50.184 52.037 0.127 0.000 0.785 162 A CB 0.844 19.800 19.000 -0.073 0.000 1.221 162 A HN 0.157 nan 8.150 nan 0.000 0.463 163 P HA 0.238 nan 4.420 nan 0.000 0.274 163 P C -0.844 176.441 177.300 -0.025 0.000 1.231 163 P CA -0.315 62.787 63.100 0.004 0.000 0.790 163 P CB 0.629 32.331 31.700 0.004 0.000 0.951 164 R N 1.213 121.702 120.500 -0.018 0.000 2.608 164 R HA 0.221 4.561 4.340 -0.000 0.000 0.277 164 R C 1.124 177.404 176.300 -0.034 0.000 1.341 164 R CA -0.042 56.042 56.100 -0.026 0.000 1.199 164 R CB -0.283 30.008 30.300 -0.014 0.000 1.156 164 R HN 0.611 nan 8.270 nan 0.000 0.558 165 T N -0.683 113.839 114.554 -0.052 0.000 2.124 165 T HA 0.285 4.635 4.350 -0.000 0.000 0.184 165 T C 0.898 175.562 174.700 -0.060 0.000 0.688 165 T CA -0.626 61.440 62.100 -0.057 0.000 1.680 165 T CB -0.077 68.748 68.868 -0.072 0.000 3.188 165 T HN 0.173 nan 8.240 nan 0.000 0.398 166 L N 2.722 123.898 121.223 -0.079 0.000 2.482 166 L HA 0.288 4.628 4.340 -0.000 0.000 0.273 166 L C -2.207 174.624 176.870 -0.066 0.000 1.228 166 L CA -1.758 53.037 54.840 -0.075 0.000 0.827 166 L CB -0.591 41.409 42.059 -0.099 0.000 1.099 166 L HN 0.352 nan 8.230 nan 0.000 0.494 167 P HA -0.087 nan 4.420 nan 0.000 0.260 167 P C 0.051 177.327 177.300 -0.039 0.000 1.172 167 P CA 0.315 63.398 63.100 -0.029 0.000 0.760 167 P CB 0.769 32.461 31.700 -0.013 0.000 0.773 168 A N 3.750 126.552 122.820 -0.030 0.000 1.908 168 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 168 A C 2.089 179.648 177.584 -0.042 0.000 1.181 168 A CA 1.494 53.500 52.037 -0.052 0.000 0.627 168 A CB -1.380 17.605 19.000 -0.026 0.000 0.818 168 A HN 0.688 nan 8.150 nan 0.000 0.445 169 H N -0.134 118.897 119.070 -0.066 0.000 2.387 169 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 169 H C 1.929 177.212 175.328 -0.075 0.000 1.090 169 H CA 1.869 57.884 56.048 -0.056 0.000 1.332 169 H CB 0.085 29.827 29.762 -0.035 0.000 1.386 169 H HN 0.681 nan 8.280 nan 0.000 0.516 170 E N 0.123 120.330 120.200 0.012 0.000 2.072 170 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 170 E C 2.336 178.849 176.600 -0.145 0.000 0.985 170 E CA 0.790 57.160 56.400 -0.050 0.000 0.801 170 E CB -0.032 29.653 29.700 -0.026 0.000 0.750 170 E HN 0.206 nan 8.360 nan 0.000 0.452 171 L N 1.241 122.360 121.223 -0.174 0.000 2.017 171 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 171 L C 2.218 178.872 176.870 -0.361 0.000 1.073 171 L CA 2.075 56.758 54.840 -0.261 0.000 0.745 171 L CB -0.794 41.105 42.059 -0.267 0.000 0.894 171 L HN 0.048 nan 8.230 nan 0.000 0.432 172 A N -1.445 121.169 122.820 -0.344 0.000 1.883 172 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 172 A C 2.256 179.637 177.584 -0.339 0.000 1.186 172 A CA 2.459 54.267 52.037 -0.383 0.000 0.624 172 A CB -1.306 17.517 19.000 -0.295 0.000 0.822 172 A HN 0.534 nan 8.150 nan 0.000 0.444 173 T N 0.406 114.777 114.554 -0.305 0.000 2.652 173 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 173 T C 2.247 176.842 174.700 -0.174 0.000 1.039 173 T CA 1.914 63.887 62.100 -0.212 0.000 1.153 173 T CB -0.588 68.185 68.868 -0.158 0.000 0.863 173 T HN 0.633 nan 8.240 nan 0.000 0.428 174 A N 1.169 123.870 122.820 -0.198 0.000 1.908 174 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 174 A C 2.353 179.797 177.584 -0.234 0.000 1.181 174 A CA 1.311 53.238 52.037 -0.182 0.000 0.627 174 A CB -0.919 17.970 19.000 -0.185 0.000 0.818 174 A HN 0.481 nan 8.150 nan 0.000 0.445 175 L N -0.375 120.604 121.223 -0.406 0.000 2.083 175 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 175 L C 2.451 179.206 176.870 -0.193 0.000 1.083 175 L CA 1.277 55.758 54.840 -0.597 0.000 0.752 175 L CB -0.618 40.554 42.059 -1.477 0.000 0.899 175 L HN 0.472 nan 8.230 nan 0.000 0.433 176 N N 0.111 118.739 118.700 -0.120 0.000 2.142 176 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 176 N C 1.994 177.518 175.510 0.025 0.000 1.023 176 N CA 1.168 54.256 53.050 0.065 0.000 0.852 176 N CB -0.080 38.445 38.487 0.063 0.000 0.998 176 N HN 0.299 nan 8.380 nan 0.000 0.424 177 L N 1.018 122.232 121.223 -0.014 0.000 2.083 177 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 177 L C 2.672 179.522 176.870 -0.033 0.000 1.083 177 L CA 0.905 55.742 54.840 -0.005 0.000 0.752 177 L CB -0.351 41.702 42.059 -0.010 0.000 0.899 177 L HN 0.227 nan 8.230 nan 0.000 0.433 178 M N 0.146 119.722 119.600 -0.040 0.000 2.080 178 M HA -0.248 4.232 4.480 -0.000 0.000 0.260 178 M C 1.955 178.238 176.300 -0.028 0.000 1.068 178 M CA 2.026 57.308 55.300 -0.030 0.000 1.109 178 M CB -0.168 32.422 32.600 -0.017 0.000 1.342 178 M HN 0.238 nan 8.290 nan 0.000 0.405 179 N N 0.677 119.392 118.700 0.024 0.000 2.120 179 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 179 N C 1.498 176.846 175.510 -0.270 0.000 1.024 179 N CA 1.660 54.683 53.050 -0.046 0.000 0.852 179 N CB -0.506 37.993 38.487 0.021 0.000 1.003 179 N HN 0.525 nan 8.380 nan 0.000 0.424 180 E N 0.637 120.658 120.200 -0.298 0.000 2.021 180 E HA -0.275 4.075 4.350 -0.000 0.000 0.200 180 E C 2.004 178.198 176.600 -0.676 0.000 1.015 180 E CA 1.372 57.410 56.400 -0.603 0.000 0.824 180 E CB -0.008 29.600 29.700 -0.154 0.000 0.762 180 E HN 0.074 nan 8.360 nan 0.000 0.454 181 R N -0.160 120.173 120.500 -0.278 0.000 2.096 181 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 181 R C 2.226 178.440 176.300 -0.143 0.000 1.127 181 R CA 2.235 58.243 56.100 -0.154 0.000 0.968 181 R CB -0.579 29.679 30.300 -0.070 0.000 0.861 181 R HN 0.207 nan 8.270 nan 0.000 0.440 182 T N 0.495 114.951 114.554 -0.163 0.000 2.894 182 T HA 0.055 4.405 4.350 -0.000 0.000 0.258 182 T C 1.720 176.311 174.700 -0.181 0.000 1.043 182 T CA 1.019 63.048 62.100 -0.118 0.000 1.141 182 T CB -0.108 68.717 68.868 -0.073 0.000 0.873 182 T HN 0.096 nan 8.240 nan 0.000 0.449 183 L N 0.185 121.233 121.223 -0.292 0.000 2.012 183 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 183 L C 2.420 178.996 176.870 -0.491 0.000 1.073 183 L CA 1.402 55.954 54.840 -0.481 0.000 0.748 183 L CB -0.577 41.250 42.059 -0.386 0.000 0.891 183 L HN 0.213 nan 8.230 nan 0.000 0.431 184 F N -0.013 119.749 119.950 -0.314 0.000 2.186 184 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 184 F C 2.647 178.398 175.800 -0.083 0.000 1.090 184 F CA 0.596 58.515 58.000 -0.134 0.000 1.307 184 F CB -1.548 37.405 39.000 -0.079 0.000 1.019 184 F HN 0.019 nan 8.300 nan 0.000 0.489 185 A N -0.384 122.481 122.820 0.076 0.000 1.940 185 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 185 A C 2.501 180.106 177.584 0.035 0.000 1.176 185 A CA 2.113 54.176 52.037 0.044 0.000 0.631 185 A CB -1.043 17.963 19.000 0.010 0.000 0.814 185 A HN 0.323 nan 8.150 nan 0.000 0.446 186 S N -0.966 114.716 115.700 -0.031 0.000 2.355 186 S HA -0.045 4.425 4.470 -0.000 0.000 0.222 186 S C 1.666 176.347 174.600 0.136 0.000 1.031 186 S CA 1.211 59.415 58.200 0.006 0.000 0.993 186 S CB -0.570 62.596 63.200 -0.057 0.000 0.859 186 S HN 0.622 nan 8.310 nan 0.000 0.453 187 F N 1.634 121.666 119.950 0.135 0.000 2.126 187 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 187 F C 2.648 178.477 175.800 0.048 0.000 1.096 187 F CA 0.624 58.676 58.000 0.086 0.000 1.255 187 F CB -0.299 38.759 39.000 0.097 0.000 0.997 187 F HN 0.230 nan 8.300 nan 0.000 0.479 188 A N 0.120 123.082 122.820 0.237 0.000 2.119 188 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 188 A C 1.908 179.547 177.584 0.092 0.000 1.153 188 A CA 0.950 53.062 52.037 0.126 0.000 0.692 188 A CB -1.261 17.795 19.000 0.093 0.000 0.799 188 A HN 0.585 nan 8.150 nan 0.000 0.458 189 G N 0.068 108.928 108.800 0.099 0.000 2.273 189 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.280 189 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.280 189 G C -0.128 174.802 174.900 0.050 0.000 1.047 189 G CA 0.462 45.605 45.100 0.071 0.000 0.869 189 G HN 0.713 nan 8.290 nan 0.000 0.502 190 E N -0.796 119.433 120.200 0.048 0.000 2.459 190 E HA 0.232 4.582 4.350 -0.000 0.000 0.264 190 E C 0.458 177.074 176.600 0.026 0.000 1.055 190 E CA 0.311 56.731 56.400 0.034 0.000 0.957 190 E CB 0.338 30.058 29.700 0.033 0.000 0.952 190 E HN 0.295 nan 8.360 nan 0.000 0.448 191 Q N 2.849 122.661 119.800 0.020 0.000 2.368 191 Q HA 0.254 4.594 4.340 -0.000 0.000 0.263 191 Q C -2.255 173.752 176.000 0.012 0.000 1.009 191 Q CA -1.607 54.205 55.803 0.015 0.000 0.818 191 Q CB 0.955 29.701 28.738 0.013 0.000 1.239 191 Q HN 0.262 nan 8.270 nan 0.000 0.464 192 P HA 0.575 nan 4.420 nan 0.000 0.282 192 P C -1.337 175.970 177.300 0.011 0.000 1.259 192 P CA -0.537 62.569 63.100 0.010 0.000 0.826 192 P CB 1.524 33.227 31.700 0.005 0.000 1.064 193 S N -0.852 114.856 115.700 0.013 0.000 2.552 193 S HA 0.349 4.819 4.470 -0.000 0.000 0.272 193 S C -0.651 173.956 174.600 0.013 0.000 1.150 193 S CA -0.901 57.306 58.200 0.012 0.000 0.849 193 S CB 0.670 63.883 63.200 0.022 0.000 1.113 193 S HN 0.211 nan 8.310 nan 0.000 0.458 194 V N 2.519 122.437 119.914 0.007 0.000 2.637 194 V HA 0.332 4.452 4.120 -0.000 0.000 0.296 194 V C -2.134 173.979 176.094 0.031 0.000 1.046 194 V CA -1.326 60.981 62.300 0.011 0.000 1.066 194 V CB 0.308 32.131 31.823 0.001 0.000 0.968 194 V HN 0.779 nan 8.190 nan 0.000 0.483 195 P HA 0.001 nan 4.420 nan 0.000 0.265 195 P C 0.855 178.214 177.300 0.097 0.000 1.187 195 P CA 0.223 63.360 63.100 0.061 0.000 0.766 195 P CB 0.529 32.258 31.700 0.048 0.000 0.820 196 E N 3.322 123.612 120.200 0.151 0.000 2.130 196 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 196 E C 1.504 178.272 176.600 0.280 0.000 0.998 196 E CA 1.468 58.028 56.400 0.268 0.000 0.806 196 E CB -0.308 29.581 29.700 0.315 0.000 0.738 196 E HN 0.506 nan 8.360 nan 0.000 0.459 197 A N 0.146 123.072 122.820 0.177 0.000 2.239 197 A HA -0.005 4.315 4.320 -0.000 0.000 0.209 197 A C 1.693 179.306 177.584 0.048 0.000 1.171 197 A CA 0.423 52.537 52.037 0.129 0.000 0.768 197 A CB 0.030 19.088 19.000 0.098 0.000 0.790 197 A HN 0.062 nan 8.150 nan 0.000 0.478 198 R N -1.823 118.698 120.500 0.034 0.000 2.446 198 R HA 0.155 4.495 4.340 -0.000 0.000 0.254 198 R C 1.561 177.838 176.300 -0.040 0.000 0.918 198 R CA 0.653 56.747 56.100 -0.010 0.000 1.069 198 R CB -0.677 29.623 30.300 0.000 0.000 1.194 198 R HN 0.347 nan 8.270 nan 0.000 0.534 199 V N 1.150 121.045 119.914 -0.032 0.000 2.453 199 V HA -0.080 4.040 4.120 -0.000 0.000 0.247 199 V C 2.082 178.090 176.094 -0.144 0.000 1.048 199 V CA 1.269 63.538 62.300 -0.051 0.000 1.049 199 V CB -0.189 31.640 31.823 0.010 0.000 0.672 199 V HN 0.212 nan 8.190 nan 0.000 0.457 200 L N -0.246 120.784 121.223 -0.322 0.000 1.989 200 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 200 L C 2.403 179.165 176.870 -0.181 0.000 1.071 200 L CA 2.528 57.144 54.840 -0.373 0.000 0.749 200 L CB -0.591 41.099 42.059 -0.616 0.000 0.890 200 L HN 0.371 nan 8.230 nan 0.000 0.431 201 D N -0.902 119.419 120.400 -0.132 0.000 2.144 201 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 201 D C 2.053 178.352 176.300 -0.002 0.000 0.984 201 D CA 1.567 55.535 54.000 -0.052 0.000 0.834 201 D CB -0.085 40.688 40.800 -0.044 0.000 0.955 201 D HN 0.326 nan 8.370 nan 0.000 0.465 202 T N 0.735 115.277 114.554 -0.019 0.000 2.674 202 T HA -0.071 4.279 4.350 -0.000 0.000 0.265 202 T C 2.212 176.960 174.700 0.079 0.000 1.039 202 T CA 0.624 62.735 62.100 0.019 0.000 1.150 202 T CB -0.277 68.589 68.868 -0.003 0.000 0.864 202 T HN 0.124 nan 8.240 nan 0.000 0.427 203 L N 0.725 121.968 121.223 0.034 0.000 2.056 203 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 203 L C 2.698 179.616 176.870 0.081 0.000 1.078 203 L CA 0.855 55.738 54.840 0.071 0.000 0.749 203 L CB -0.694 41.339 42.059 -0.044 0.000 0.901 203 L HN 0.143 nan 8.230 nan 0.000 0.433 204 V N -0.609 119.301 119.914 -0.006 0.000 2.343 204 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 204 V C 2.532 178.706 176.094 0.134 0.000 1.051 204 V CA 2.007 64.322 62.300 0.024 0.000 1.036 204 V CB -0.932 30.901 31.823 0.016 0.000 0.654 204 V HN 0.559 nan 8.190 nan 0.000 0.451 205 H N 0.214 119.316 119.070 0.054 0.000 2.319 205 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 205 H C 2.268 177.641 175.328 0.075 0.000 1.092 205 H CA 2.408 58.491 56.048 0.058 0.000 1.302 205 H CB 0.009 29.790 29.762 0.031 0.000 1.373 205 H HN 0.395 nan 8.280 nan 0.000 0.497 206 I N -0.578 120.067 120.570 0.125 0.000 2.315 206 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 206 I C 2.288 178.390 176.117 -0.026 0.000 1.117 206 I CA 0.824 62.148 61.300 0.040 0.000 1.404 206 I CB -0.423 37.651 38.000 0.125 0.000 1.071 206 I HN 0.258 nan 8.210 nan 0.000 0.419 207 W N 0.563 121.740 121.300 -0.205 0.000 2.354 207 W HA -0.149 4.511 4.660 0.000 0.000 0.315 207 W C 2.632 178.920 176.519 -0.385 0.000 1.206 207 W CA 1.049 58.192 57.345 -0.338 0.000 1.290 207 W CB -1.226 28.023 29.460 -0.350 0.000 1.152 207 W HN -0.162 nan 8.180 nan 0.000 0.489 208 V N 0.573 120.493 119.914 0.009 0.000 2.287 208 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 208 V C 2.469 178.590 176.094 0.044 0.000 1.053 208 V CA 2.802 65.159 62.300 0.094 0.000 1.027 208 V CB -1.695 30.218 31.823 0.150 0.000 0.646 208 V HN 0.392 nan 8.190 nan 0.000 0.447 209 T N -0.851 113.618 114.554 -0.141 0.000 2.746 209 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 209 T C 1.987 176.603 174.700 -0.140 0.000 1.039 209 T CA 1.868 63.870 62.100 -0.163 0.000 1.142 209 T CB -0.681 67.991 68.868 -0.326 0.000 0.866 209 T HN 0.620 nan 8.240 nan 0.000 0.444 210 S N 1.334 116.913 115.700 -0.201 0.000 2.406 210 S HA 0.082 4.552 4.470 -0.000 0.000 0.228 210 S C 2.091 176.517 174.600 -0.291 0.000 1.020 210 S CA 0.534 58.594 58.200 -0.233 0.000 0.965 210 S CB -0.783 62.251 63.200 -0.277 0.000 0.798 210 S HN 0.576 nan 8.310 nan 0.000 0.488 211 I N -0.536 119.800 120.570 -0.390 0.000 2.333 211 I HA -0.011 4.159 4.170 -0.000 0.000 0.246 211 I C 1.801 177.576 176.117 -0.570 0.000 1.106 211 I CA 1.155 62.105 61.300 -0.583 0.000 1.411 211 I CB -0.169 37.306 38.000 -0.876 0.000 1.082 211 I HN 0.262 nan 8.210 nan 0.000 0.420 212 Y N 0.540 120.785 120.300 -0.091 0.000 2.478 212 Y HA 0.295 4.845 4.550 -0.000 0.000 0.261 212 Y C 1.627 177.502 175.900 -0.042 0.000 1.127 212 Y CA -0.446 57.633 58.100 -0.036 0.000 1.288 212 Y CB -0.060 38.399 38.460 -0.002 0.000 1.084 212 Y HN -0.025 nan 8.280 nan 0.000 0.530 213 G N 0.496 109.311 108.800 0.025 0.000 2.361 213 G HA2 0.078 4.038 3.960 -0.000 0.000 0.260 213 G HA3 0.078 4.038 3.960 -0.000 0.000 0.260 213 G C 0.502 175.396 174.900 -0.009 0.000 1.261 213 G CA -0.136 44.967 45.100 0.005 0.000 0.897 213 G HN 0.183 nan 8.290 nan 0.000 0.499 214 E N 2.304 122.508 120.200 0.006 0.000 2.076 214 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 214 E C 0.828 177.421 176.600 -0.012 0.000 0.979 214 E CA 1.004 57.403 56.400 -0.002 0.000 0.807 214 E CB 0.141 29.846 29.700 0.009 0.000 0.761 214 E HN 0.673 nan 8.360 nan 0.000 0.454 215 N N 0.000 118.694 118.700 -0.009 0.000 1.763 215 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 215 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 215 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 215 N HN 0.000 nan 8.380 nan 0.000 0.667