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 3k8z_1_A DATA FIRST_RESID 17 DATA SEQUENCE VLKSTQTVIH KALEKLGYPE EVYELLKEPM RLLTVKIPVR MDDGSVKIFT DATA SEQUENCE GYRAHNDSVG PTKGGIRFHP NVTEKEVKAL SIWMSLKCGI IDLPYGGGKG DATA SEQUENCE GIVCDPRDMS FRELERLSRG YVRAISQIVG PTKDVPAPDV FTNSQIMAWM DATA SEQUENCE MDEYSRIDEF NSPGFITGKP LVLGGSHGRE SATAKGVTIC IKEAAKKRGI DATA SEQUENCE DIKGARVVVQ GFGNAGSYLA KFMHDAGAKV VGISDAYGGL YDPEGLDIDX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXCD ILVPAAIENQ ITEENAHNIR DATA SEQUENCE AKIVVEAANG PTTLEGTKIL SDRDILLVPD VLASAGGVTV SYFEWVQNNQ DATA SEQUENCE GFYWSEEEVE EKLEKMMVKS FNNIYEMANN RRIDMRLAAY MVGVRKMAEA DATA SEQUENCE SRFRGWI 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.121 176.094 0.045 0.000 1.182 17 V CA 0.000 62.322 62.300 0.036 0.000 1.235 17 V CB 0.000 31.834 31.823 0.018 0.000 1.184 18 L N -0.092 121.147 121.223 0.028 0.000 2.577 18 L HA 0.402 4.730 4.340 -0.019 0.000 0.225 18 L C 2.377 179.257 176.870 0.015 0.000 1.053 18 L CA 0.899 55.751 54.840 0.021 0.000 0.866 18 L CB 0.250 42.306 42.059 -0.004 0.000 1.132 18 L HN 0.376 nan 8.230 nan 0.000 0.486 19 K N -0.336 120.074 120.400 0.017 0.000 2.211 19 K HA -0.132 4.176 4.320 -0.019 0.000 0.203 19 K C 2.109 178.722 176.600 0.020 0.000 1.050 19 K CA 1.355 57.652 56.287 0.018 0.000 0.945 19 K CB -0.069 32.437 32.500 0.011 0.000 0.732 19 K HN 0.181 nan 8.250 nan 0.000 0.451 20 S N 0.523 116.247 115.700 0.039 0.000 2.368 20 S HA -0.144 4.315 4.470 -0.019 0.000 0.225 20 S C 1.867 176.492 174.600 0.042 0.000 1.030 20 S CA 1.818 60.054 58.200 0.061 0.000 0.999 20 S CB -0.289 62.974 63.200 0.105 0.000 0.844 20 S HN 0.298 nan 8.310 nan 0.000 0.459 21 T N 2.116 116.687 114.554 0.028 0.000 2.746 21 T HA -0.091 4.247 4.350 -0.019 0.000 0.267 21 T C 1.903 176.466 174.700 -0.229 0.000 1.039 21 T CA 1.445 63.429 62.100 -0.193 0.000 1.142 21 T CB -0.338 68.390 68.868 -0.233 0.000 0.866 21 T HN 0.549 nan 8.240 nan 0.000 0.444 22 Q N 0.378 120.135 119.800 -0.072 0.000 2.167 22 Q HA -0.055 4.274 4.340 -0.019 0.000 0.202 22 Q C 2.589 178.663 176.000 0.124 0.000 0.970 22 Q CA 1.292 57.132 55.803 0.061 0.000 0.855 22 Q CB -0.365 28.447 28.738 0.123 0.000 0.911 22 Q HN 0.435 nan 8.270 nan 0.000 0.438 23 T N 0.680 115.245 114.554 0.018 0.000 2.708 23 T HA -0.133 4.206 4.350 -0.019 0.000 0.266 23 T C 2.053 176.745 174.700 -0.014 0.000 1.037 23 T CA 1.315 63.410 62.100 -0.010 0.000 1.146 23 T CB -0.281 68.578 68.868 -0.016 0.000 0.865 23 T HN 0.046 nan 8.240 nan 0.000 0.435 24 V N 1.932 121.781 119.914 -0.109 0.000 2.287 24 V HA -0.163 3.946 4.120 -0.019 0.000 0.248 24 V C 2.526 178.497 176.094 -0.206 0.000 1.053 24 V CA 1.308 63.460 62.300 -0.246 0.000 1.027 24 V CB -0.605 30.846 31.823 -0.621 0.000 0.646 24 V HN 0.427 nan 8.190 nan 0.000 0.447 25 I N -0.295 120.162 120.570 -0.188 0.000 2.208 25 I HA -0.272 3.886 4.170 -0.019 0.000 0.245 25 I C 2.412 178.587 176.117 0.097 0.000 1.097 25 I CA 2.059 63.317 61.300 -0.069 0.000 1.363 25 I CB -1.521 36.456 38.000 -0.037 0.000 1.051 25 I HN 0.505 nan 8.210 nan 0.000 0.413 26 H N 1.575 120.676 119.070 0.052 0.000 2.299 26 H HA -0.176 4.368 4.556 -0.019 0.000 0.302 26 H C 2.307 177.588 175.328 -0.079 0.000 1.078 26 H CA 2.061 58.042 56.048 -0.111 0.000 1.323 26 H CB 0.167 29.629 29.762 -0.500 0.000 1.381 26 H HN 0.213 nan 8.280 nan 0.000 0.498 27 K N 0.275 120.717 120.400 0.070 0.000 2.020 27 K HA -0.178 4.131 4.320 -0.019 0.000 0.212 27 K C 2.368 178.974 176.600 0.011 0.000 1.050 27 K CA 1.614 57.929 56.287 0.047 0.000 0.929 27 K CB -0.225 32.320 32.500 0.074 0.000 0.714 27 K HN 0.280 nan 8.250 nan 0.000 0.443 28 A N 1.035 123.874 122.820 0.033 0.000 1.883 28 A HA -0.159 4.149 4.320 -0.019 0.000 0.217 28 A C 2.169 179.781 177.584 0.047 0.000 1.186 28 A CA 1.574 53.647 52.037 0.061 0.000 0.624 28 A CB -0.700 18.350 19.000 0.082 0.000 0.822 28 A HN 0.337 nan 8.150 nan 0.000 0.444 29 L N -1.023 120.217 121.223 0.028 0.000 2.017 29 L HA -0.218 4.111 4.340 -0.019 0.000 0.208 29 L C 2.631 179.513 176.870 0.020 0.000 1.073 29 L CA 1.750 56.643 54.840 0.089 0.000 0.745 29 L CB -0.566 41.522 42.059 0.048 0.000 0.894 29 L HN 0.513 nan 8.230 nan 0.000 0.432 30 E N 0.692 120.812 120.200 -0.133 0.000 2.068 30 E HA -0.276 4.063 4.350 -0.019 0.000 0.207 30 E C 2.154 178.712 176.600 -0.070 0.000 1.032 30 E CA 1.721 58.029 56.400 -0.152 0.000 0.839 30 E CB 0.007 29.599 29.700 -0.180 0.000 0.758 30 E HN 0.105 nan 8.360 nan 0.000 0.457 31 K N -0.171 120.205 120.400 -0.040 0.000 2.147 31 K HA -0.088 4.221 4.320 -0.019 0.000 0.205 31 K C 2.288 178.857 176.600 -0.053 0.000 1.049 31 K CA 0.948 57.215 56.287 -0.033 0.000 0.936 31 K CB -0.342 32.152 32.500 -0.009 0.000 0.722 31 K HN 0.291 nan 8.250 nan 0.000 0.446 32 L N -0.305 120.892 121.223 -0.044 0.000 2.275 32 L HA -0.079 4.249 4.340 -0.019 0.000 0.215 32 L C 1.213 177.923 176.870 -0.266 0.000 1.119 32 L CA 0.997 55.762 54.840 -0.124 0.000 0.790 32 L CB -0.277 41.760 42.059 -0.038 0.000 0.919 32 L HN 0.436 nan 8.230 nan 0.000 0.443 33 G N -1.953 106.735 108.800 -0.187 0.000 2.130 33 G HA2 -0.282 3.667 3.960 -0.019 0.000 0.216 33 G HA3 -0.282 3.667 3.960 -0.019 0.000 0.216 33 G C -0.143 174.629 174.900 -0.214 0.000 0.999 33 G CA -0.603 44.383 45.100 -0.190 0.000 0.686 33 G HN 0.137 nan 8.290 nan 0.000 0.515 34 Y N 0.658 120.921 120.300 -0.062 0.000 2.336 34 Y HA 0.476 5.014 4.550 -0.019 0.000 0.331 34 Y C -1.196 174.671 175.900 -0.054 0.000 1.211 34 Y CA -1.823 56.244 58.100 -0.055 0.000 1.346 34 Y CB 0.453 38.883 38.460 -0.049 0.000 1.271 34 Y HN 0.053 nan 8.280 nan 0.000 0.538 35 P HA 0.028 nan 4.420 nan 0.000 0.272 35 P C 0.407 177.755 177.300 0.080 0.000 1.240 35 P CA -0.197 62.950 63.100 0.077 0.000 0.791 35 P CB 0.831 32.573 31.700 0.070 0.000 0.978 36 E N 1.123 121.364 120.200 0.068 0.000 2.209 36 E HA -0.247 4.092 4.350 -0.019 0.000 0.196 36 E C 1.606 178.296 176.600 0.150 0.000 0.993 36 E CA 1.659 58.124 56.400 0.109 0.000 0.819 36 E CB -0.367 29.398 29.700 0.108 0.000 0.745 36 E HN 0.612 nan 8.360 nan 0.000 0.477 37 E N -0.558 119.700 120.200 0.097 0.000 2.153 37 E HA -0.158 4.181 4.350 -0.019 0.000 0.194 37 E C 1.962 178.593 176.600 0.052 0.000 0.988 37 E CA 1.422 57.865 56.400 0.073 0.000 0.811 37 E CB -0.267 29.463 29.700 0.051 0.000 0.746 37 E HN 0.164 nan 8.360 nan 0.000 0.466 38 V N 0.878 120.818 119.914 0.043 0.000 2.358 38 V HA -0.268 3.840 4.120 -0.019 0.000 0.246 38 V C 2.273 178.358 176.094 -0.014 0.000 1.047 38 V CA 1.982 64.264 62.300 -0.030 0.000 1.035 38 V CB -0.883 30.864 31.823 -0.128 0.000 0.658 38 V HN 0.359 nan 8.190 nan 0.000 0.452 39 Y N 1.493 121.764 120.300 -0.047 0.000 2.128 39 Y HA -0.238 4.301 4.550 -0.019 0.000 0.284 39 Y C 2.592 178.492 175.900 -0.001 0.000 1.154 39 Y CA 2.012 60.099 58.100 -0.022 0.000 1.149 39 Y CB -0.246 38.237 38.460 0.039 0.000 0.976 39 Y HN 0.229 nan 8.280 nan 0.000 0.505 40 E N 0.340 120.502 120.200 -0.064 0.000 2.130 40 E HA -0.234 4.104 4.350 -0.019 0.000 0.196 40 E C 2.192 178.675 176.600 -0.195 0.000 0.998 40 E CA 1.463 57.772 56.400 -0.152 0.000 0.806 40 E CB -0.753 28.959 29.700 0.019 0.000 0.738 40 E HN 0.545 nan 8.360 nan 0.000 0.459 41 L N 0.375 121.525 121.223 -0.122 0.000 2.056 41 L HA -0.095 4.234 4.340 -0.019 0.000 0.207 41 L C 2.122 178.916 176.870 -0.126 0.000 1.078 41 L CA 1.515 56.304 54.840 -0.085 0.000 0.749 41 L CB -0.327 41.722 42.059 -0.017 0.000 0.901 41 L HN 0.046 nan 8.230 nan 0.000 0.433 42 L N -0.461 120.651 121.223 -0.185 0.000 2.558 42 L HA -0.014 4.314 4.340 -0.019 0.000 0.225 42 L C 2.306 179.021 176.870 -0.258 0.000 1.128 42 L CA 0.578 55.310 54.840 -0.179 0.000 0.868 42 L CB -0.493 41.473 42.059 -0.156 0.000 1.006 42 L HN 0.359 nan 8.230 nan 0.000 0.454 43 K N -0.161 119.986 120.400 -0.422 0.000 2.283 43 K HA 0.024 4.333 4.320 -0.019 0.000 0.202 43 K C 0.463 176.917 176.600 -0.243 0.000 1.048 43 K CA 0.839 56.850 56.287 -0.461 0.000 0.948 43 K CB 0.214 32.240 32.500 -0.790 0.000 0.742 43 K HN 0.213 nan 8.250 nan 0.000 0.458 44 E N 0.830 120.919 120.200 -0.186 0.000 2.369 44 E HA 0.327 4.665 4.350 -0.019 0.000 0.270 44 E C -2.788 173.762 176.600 -0.084 0.000 0.909 44 E CA -2.822 53.508 56.400 -0.118 0.000 0.775 44 E CB 2.163 31.803 29.700 -0.100 0.000 1.270 44 E HN -0.101 nan 8.360 nan 0.000 0.445 45 P HA 0.119 nan 4.420 nan 0.000 0.267 45 P C 0.449 177.732 177.300 -0.028 0.000 1.205 45 P CA 0.331 63.416 63.100 -0.026 0.000 0.765 45 P CB 0.396 32.085 31.700 -0.019 0.000 0.828 46 M N 1.537 121.132 119.600 -0.008 0.000 2.632 46 M HA -0.060 4.409 4.480 -0.019 0.000 0.256 46 M C 0.888 177.167 176.300 -0.034 0.000 1.080 46 M CA 1.310 56.589 55.300 -0.034 0.000 1.084 46 M CB -0.101 32.473 32.600 -0.043 0.000 1.439 46 M HN 0.306 nan 8.290 nan 0.000 0.509 47 R N 0.843 121.333 120.500 -0.016 0.000 2.518 47 R HA 0.446 4.774 4.340 -0.019 0.000 0.287 47 R C -2.246 173.982 176.300 -0.119 0.000 1.135 47 R CA -0.505 55.564 56.100 -0.052 0.000 0.967 47 R CB 1.586 31.890 30.300 0.006 0.000 1.212 47 R HN 0.073 nan 8.270 nan 0.000 0.422 48 L N 5.271 126.434 121.223 -0.100 0.000 2.376 48 L HA 0.542 4.871 4.340 -0.019 0.000 0.275 48 L C -1.916 174.914 176.870 -0.066 0.000 0.987 48 L CA -0.736 54.054 54.840 -0.083 0.000 0.828 48 L CB 1.730 43.769 42.059 -0.034 0.000 1.249 48 L HN 0.628 nan 8.230 nan 0.000 0.409 49 L N 4.855 126.034 121.223 -0.073 0.000 2.298 49 L HA 0.708 5.037 4.340 -0.019 0.000 0.284 49 L C -0.347 176.544 176.870 0.034 0.000 1.013 49 L CA 0.177 54.992 54.840 -0.041 0.000 0.824 49 L CB 1.614 43.617 42.059 -0.093 0.000 1.221 49 L HN 0.787 nan 8.230 nan 0.000 0.418 50 T N 4.555 119.142 114.554 0.055 0.000 2.797 50 T HA 0.775 5.113 4.350 -0.019 0.000 0.279 50 T C -0.597 174.075 174.700 -0.047 0.000 0.991 50 T CA -0.231 61.902 62.100 0.055 0.000 0.979 50 T CB 1.127 70.124 68.868 0.215 0.000 0.943 50 T HN 0.732 nan 8.240 nan 0.000 0.444 51 V N 1.315 121.157 119.914 -0.120 0.000 2.962 51 V HA 0.804 4.913 4.120 -0.019 0.000 0.313 51 V C -1.083 174.955 176.094 -0.093 0.000 1.099 51 V CA -1.246 60.997 62.300 -0.094 0.000 0.971 51 V CB 2.152 33.914 31.823 -0.103 0.000 1.028 51 V HN 0.804 nan 8.190 nan 0.000 0.430 52 K N 3.453 123.819 120.400 -0.056 0.000 2.265 52 K HA 0.655 4.963 4.320 -0.019 0.000 0.267 52 K C -1.094 175.502 176.600 -0.006 0.000 0.994 52 K CA -0.263 56.002 56.287 -0.036 0.000 0.860 52 K CB 1.992 34.470 32.500 -0.037 0.000 1.099 52 K HN 0.787 nan 8.250 nan 0.000 0.448 53 I N 4.950 125.544 120.570 0.040 0.000 2.382 53 I HA 0.223 4.381 4.170 -0.019 0.000 0.285 53 I C -2.325 173.862 176.117 0.117 0.000 1.007 53 I CA -2.361 58.983 61.300 0.073 0.000 1.142 53 I CB 1.771 39.829 38.000 0.096 0.000 1.289 53 I HN 0.148 nan 8.210 nan 0.000 0.453 54 P HA 0.179 nan 4.420 nan 0.000 0.276 54 P C -0.756 176.600 177.300 0.092 0.000 1.243 54 P CA -0.131 63.002 63.100 0.056 0.000 0.768 54 P CB 0.971 32.679 31.700 0.013 0.000 0.856 55 V N 5.436 125.442 119.914 0.153 0.000 2.540 55 V HA 0.354 4.462 4.120 -0.019 0.000 0.302 55 V C 0.502 176.652 176.094 0.094 0.000 1.035 55 V CA -0.825 61.561 62.300 0.144 0.000 0.873 55 V CB 1.901 33.888 31.823 0.273 0.000 0.992 55 V HN 0.414 nan 8.190 nan 0.000 0.428 56 R N 4.894 125.417 120.500 0.038 0.000 2.296 56 R HA 0.405 4.733 4.340 -0.019 0.000 0.323 56 R C -0.288 176.030 176.300 0.029 0.000 1.067 56 R CA -0.316 55.796 56.100 0.021 0.000 0.946 56 R CB 0.427 30.726 30.300 -0.002 0.000 0.991 56 R HN 0.510 nan 8.270 nan 0.000 0.448 57 M N 1.781 121.403 119.600 0.036 0.000 2.291 57 M HA 0.084 4.553 4.480 -0.019 0.000 0.324 57 M C 0.882 177.194 176.300 0.020 0.000 1.148 57 M CA -0.322 55.002 55.300 0.040 0.000 1.104 57 M CB 0.849 33.477 32.600 0.047 0.000 1.483 57 M HN 0.448 nan 8.290 nan 0.000 0.467 58 D N 1.193 121.606 120.400 0.021 0.000 2.178 58 D HA -0.154 4.475 4.640 -0.019 0.000 0.201 58 D C 1.025 177.331 176.300 0.011 0.000 0.980 58 D CA 1.307 55.316 54.000 0.015 0.000 0.842 58 D CB -0.209 40.603 40.800 0.021 0.000 0.948 58 D HN 0.635 nan 8.370 nan 0.000 0.472 59 D N -0.692 119.715 120.400 0.012 0.000 2.378 59 D HA 0.048 4.677 4.640 -0.019 0.000 0.227 59 D C 1.572 177.873 176.300 0.002 0.000 1.012 59 D CA 0.898 54.902 54.000 0.006 0.000 0.905 59 D CB -0.195 40.608 40.800 0.005 0.000 0.895 59 D HN 0.248 nan 8.370 nan 0.000 0.532 60 G N -0.187 108.614 108.800 0.002 0.000 2.241 60 G HA2 -0.314 3.634 3.960 -0.019 0.000 0.244 60 G HA3 -0.314 3.634 3.960 -0.019 0.000 0.244 60 G C 0.588 175.485 174.900 -0.005 0.000 0.998 60 G CA 0.484 45.583 45.100 -0.002 0.000 0.621 60 G HN 0.865 nan 8.290 nan 0.000 0.519 61 S N -0.784 114.913 115.700 -0.005 0.000 2.626 61 S HA 0.664 5.123 4.470 -0.019 0.000 0.257 61 S C 0.081 174.674 174.600 -0.012 0.000 1.288 61 S CA 0.222 58.414 58.200 -0.013 0.000 0.980 61 S CB 2.022 65.211 63.200 -0.019 0.000 0.975 61 S HN 1.196 nan 8.310 nan 0.000 0.577 62 V N 1.080 120.978 119.914 -0.025 0.000 2.525 62 V HA 0.551 4.660 4.120 -0.019 0.000 0.299 62 V C -0.313 175.740 176.094 -0.069 0.000 1.034 62 V CA -0.722 61.562 62.300 -0.026 0.000 0.863 62 V CB 1.508 33.316 31.823 -0.023 0.000 0.999 62 V HN 0.973 nan 8.190 nan 0.000 0.423 63 K N 4.786 125.130 120.400 -0.093 0.000 2.221 63 K HA 0.636 4.944 4.320 -0.019 0.000 0.258 63 K C -1.086 175.303 176.600 -0.351 0.000 0.944 63 K CA -0.713 55.401 56.287 -0.287 0.000 0.823 63 K CB 1.376 33.602 32.500 -0.456 0.000 1.113 63 K HN 0.515 nan 8.250 nan 0.000 0.431 64 I N 5.720 126.068 120.570 -0.370 0.000 2.307 64 I HA 0.222 4.381 4.170 -0.019 0.000 0.289 64 I C -0.546 175.370 176.117 -0.335 0.000 1.021 64 I CA -0.361 60.799 61.300 -0.234 0.000 1.224 64 I CB -0.096 37.825 38.000 -0.132 0.000 1.376 64 I HN 0.511 nan 8.210 nan 0.000 0.470 65 F N 3.734 123.639 119.950 -0.074 0.000 2.385 65 F HA 0.330 4.856 4.527 -0.003 0.000 0.336 65 F C 1.128 176.860 175.800 -0.112 0.000 1.100 65 F CA -0.382 57.561 58.000 -0.095 0.000 1.116 65 F CB 1.157 40.083 39.000 -0.124 0.000 1.166 65 F HN 0.281 nan 8.300 nan 0.000 0.511 66 T N 2.090 116.658 114.554 0.023 0.000 2.767 66 T HA 0.575 4.914 4.350 -0.019 0.000 0.288 66 T C 0.266 174.800 174.700 -0.277 0.000 0.963 66 T CA -0.646 61.367 62.100 -0.146 0.000 1.019 66 T CB 1.013 69.778 68.868 -0.173 0.000 0.923 66 T HN 0.833 nan 8.240 nan 0.000 0.468 67 G N 1.925 110.528 108.800 -0.327 0.000 2.481 67 G HA2 0.683 4.631 3.960 -0.019 0.000 0.315 67 G HA3 0.683 4.631 3.960 -0.019 0.000 0.315 67 G C -1.851 172.787 174.900 -0.438 0.000 1.231 67 G CA -0.677 44.297 45.100 -0.210 0.000 0.968 67 G HN 0.600 nan 8.290 nan 0.000 0.482 68 Y N -0.304 120.138 120.300 0.237 0.000 2.477 68 Y HA 0.762 5.299 4.550 -0.022 0.000 0.347 68 Y C 0.166 176.180 175.900 0.191 0.000 0.981 68 Y CA -1.172 57.015 58.100 0.145 0.000 1.033 68 Y CB 2.754 41.271 38.460 0.096 0.000 1.245 68 Y HN 0.548 nan 8.280 nan 0.000 0.455 69 R N 1.720 122.352 120.500 0.221 0.000 2.502 69 R HA 0.862 5.191 4.340 -0.019 0.000 0.300 69 R C -1.788 174.513 176.300 0.001 0.000 0.984 69 R CA -0.684 55.502 56.100 0.144 0.000 0.882 69 R CB 1.270 31.613 30.300 0.071 0.000 1.180 69 R HN 0.825 nan 8.270 nan 0.000 0.444 70 A N 4.130 126.972 122.820 0.036 0.000 2.331 70 A HA 0.485 4.794 4.320 -0.019 0.000 0.320 70 A C -1.182 176.444 177.584 0.070 0.000 1.138 70 A CA -0.678 51.346 52.037 -0.022 0.000 0.790 70 A CB 0.538 19.549 19.000 0.019 0.000 1.206 70 A HN 0.932 nan 8.150 nan 0.000 0.470 71 H N 2.637 121.720 119.070 0.023 0.000 2.661 71 H HA 0.127 4.673 4.556 -0.018 0.000 0.290 71 H C 0.956 176.287 175.328 0.006 0.000 1.082 71 H CA -0.628 55.428 56.048 0.013 0.000 1.234 71 H CB 1.142 30.915 29.762 0.019 0.000 1.387 71 H HN 0.880 nan 8.280 nan 0.000 0.476 72 N N 2.215 120.983 118.700 0.113 0.000 2.013 72 N HA -0.173 4.555 4.740 -0.019 0.000 0.195 72 N C -0.037 175.516 175.510 0.071 0.000 1.051 72 N CA 1.549 54.630 53.050 0.052 0.000 0.851 72 N CB 0.413 38.907 38.487 0.013 0.000 1.044 72 N HN 0.631 nan 8.380 nan 0.000 0.422 73 D N -2.174 118.281 120.400 0.091 0.000 2.837 73 D HA 0.156 4.785 4.640 -0.019 0.000 0.220 73 D C -1.163 175.236 176.300 0.165 0.000 1.236 73 D CA -0.265 53.825 54.000 0.151 0.000 0.838 73 D CB 1.731 42.599 40.800 0.114 0.000 1.647 73 D HN 0.088 nan 8.370 nan 0.000 0.486 74 S N 1.643 117.532 115.700 0.316 0.000 2.572 74 S HA 0.053 4.512 4.470 -0.019 0.000 0.228 74 S C 1.221 175.938 174.600 0.196 0.000 0.963 74 S CA -0.145 58.218 58.200 0.273 0.000 0.939 74 S CB -0.229 63.191 63.200 0.367 0.000 0.804 74 S HN 0.436 nan 8.310 nan 0.000 0.480 75 V N 0.569 120.512 119.914 0.049 0.000 3.016 75 V HA 0.579 4.688 4.120 -0.019 0.000 0.344 75 V C 0.581 176.661 176.094 -0.022 0.000 1.457 75 V CA 0.446 62.686 62.300 -0.101 0.000 1.568 75 V CB -1.826 29.885 31.823 -0.186 0.000 1.224 75 V HN 0.403 nan 8.190 nan 0.000 0.450 76 G N 1.454 110.274 108.800 0.033 0.000 2.317 76 G HA2 0.182 4.130 3.960 -0.019 0.000 0.445 76 G HA3 0.182 4.130 3.960 -0.019 0.000 0.445 76 G C -3.452 171.480 174.900 0.053 0.000 1.486 76 G CA -0.539 44.594 45.100 0.055 0.000 0.991 76 G HN 0.339 nan 8.290 nan 0.000 0.660 77 P HA 0.282 nan 4.420 nan 0.000 0.266 77 P C 0.894 178.101 177.300 -0.155 0.000 1.195 77 P CA 0.330 63.410 63.100 -0.034 0.000 0.768 77 P CB 0.415 32.102 31.700 -0.021 0.000 0.838 78 T N -0.195 114.224 114.554 -0.226 0.000 2.868 78 T HA 0.504 4.843 4.350 -0.019 0.000 0.292 78 T C -0.133 174.315 174.700 -0.419 0.000 1.028 78 T CA -0.415 61.533 62.100 -0.254 0.000 1.059 78 T CB 0.800 69.550 68.868 -0.196 0.000 0.991 78 T HN 0.348 nan 8.240 nan 0.000 0.531 79 K N -0.152 120.005 120.400 -0.406 0.000 2.550 79 K HA 0.652 4.960 4.320 -0.019 0.000 0.252 79 K C -0.726 175.715 176.600 -0.265 0.000 0.943 79 K CA -0.004 55.956 56.287 -0.545 0.000 0.806 79 K CB 1.583 33.419 32.500 -1.106 0.000 1.289 79 K HN 1.312 nan 8.250 nan 0.000 0.435 80 G N 1.081 109.760 108.800 -0.202 0.000 2.376 80 G HA2 0.423 4.372 3.960 -0.019 0.000 0.302 80 G HA3 0.423 4.372 3.960 -0.019 0.000 0.302 80 G C -0.651 174.203 174.900 -0.077 0.000 1.586 80 G CA -0.359 44.681 45.100 -0.099 0.000 0.907 80 G HN 0.762 nan 8.290 nan 0.000 0.655 81 G N -1.061 107.702 108.800 -0.063 0.000 2.616 81 G HA2 0.620 4.568 3.960 -0.019 0.000 0.268 81 G HA3 0.620 4.568 3.960 -0.019 0.000 0.268 81 G C -0.177 174.704 174.900 -0.031 0.000 1.213 81 G CA -0.696 44.363 45.100 -0.069 0.000 0.926 81 G HN 0.808 nan 8.290 nan 0.000 0.523 82 I N 0.095 120.629 120.570 -0.061 0.000 2.436 82 I HA 0.377 4.535 4.170 -0.019 0.000 0.289 82 I C 0.033 176.116 176.117 -0.058 0.000 1.010 82 I CA -0.788 60.493 61.300 -0.032 0.000 1.098 82 I CB 2.065 40.018 38.000 -0.079 0.000 1.266 82 I HN 0.569 nan 8.210 nan 0.000 0.434 83 R N 5.638 126.169 120.500 0.052 0.000 2.532 83 R HA 0.622 4.951 4.340 -0.019 0.000 0.295 83 R C -1.555 174.988 176.300 0.405 0.000 0.968 83 R CA -0.548 55.606 56.100 0.091 0.000 0.916 83 R CB 1.448 31.763 30.300 0.024 0.000 1.124 83 R HN 0.421 nan 8.270 nan 0.000 0.463 84 F N 2.432 122.425 119.950 0.073 0.000 2.332 84 F HA 0.312 4.830 4.527 -0.014 0.000 0.368 84 F C -0.120 175.862 175.800 0.302 0.000 1.110 84 F CA -0.882 57.194 58.000 0.126 0.000 1.087 84 F CB 1.179 40.232 39.000 0.090 0.000 1.235 84 F HN 0.677 nan 8.300 nan 0.000 0.470 85 H N 4.280 123.535 119.070 0.308 0.000 3.085 85 H HA 0.230 4.775 4.556 -0.019 0.000 0.356 85 H C -2.375 173.070 175.328 0.195 0.000 1.178 85 H CA -1.498 54.718 56.048 0.279 0.000 1.214 85 H CB 2.715 32.575 29.762 0.163 0.000 1.881 85 H HN 0.094 nan 8.280 nan 0.000 0.538 86 P HA -0.103 nan 4.420 nan 0.000 0.219 86 P C 0.324 177.728 177.300 0.174 0.000 1.146 86 P CA 1.132 64.256 63.100 0.039 0.000 0.808 86 P CB 0.332 31.993 31.700 -0.065 0.000 0.779 87 N N -1.475 117.462 118.700 0.395 0.000 2.236 87 N HA 0.037 4.765 4.740 -0.019 0.000 0.196 87 N C 0.111 175.756 175.510 0.225 0.000 1.114 87 N CA -0.072 53.166 53.050 0.314 0.000 0.859 87 N CB 0.020 38.700 38.487 0.321 0.000 0.982 87 N HN 0.037 nan 8.380 nan 0.000 0.493 88 V N 2.014 122.080 119.914 0.253 0.000 2.655 88 V HA 0.205 4.313 4.120 -0.019 0.000 0.300 88 V C 0.286 176.468 176.094 0.147 0.000 1.044 88 V CA 0.312 62.711 62.300 0.165 0.000 1.095 88 V CB 0.662 32.609 31.823 0.207 0.000 0.952 88 V HN 0.444 nan 8.190 nan 0.000 0.485 89 T N 1.625 116.202 114.554 0.037 0.000 2.906 89 T HA 0.391 4.730 4.350 -0.019 0.000 0.295 89 T C 0.741 175.239 174.700 -0.337 0.000 1.061 89 T CA 0.021 62.078 62.100 -0.072 0.000 1.000 89 T CB 1.627 70.467 68.868 -0.046 0.000 1.103 89 T HN 0.780 nan 8.240 nan 0.000 0.486 90 E N 1.155 120.928 120.200 -0.712 0.000 2.070 90 E HA -0.281 4.057 4.350 -0.019 0.000 0.197 90 E C 1.857 178.243 176.600 -0.357 0.000 1.004 90 E CA 1.677 57.547 56.400 -0.884 0.000 0.805 90 E CB -0.082 29.190 29.700 -0.714 0.000 0.744 90 E HN 0.749 nan 8.360 nan 0.000 0.451 91 K N 0.547 120.818 120.400 -0.215 0.000 2.103 91 K HA -0.242 4.067 4.320 -0.019 0.000 0.207 91 K C 2.167 178.720 176.600 -0.078 0.000 1.048 91 K CA 1.797 58.017 56.287 -0.112 0.000 0.930 91 K CB -0.095 32.364 32.500 -0.068 0.000 0.716 91 K HN 0.170 nan 8.250 nan 0.000 0.444 92 E N 0.167 120.319 120.200 -0.081 0.000 2.028 92 E HA -0.162 4.176 4.350 -0.019 0.000 0.191 92 E C 1.978 178.567 176.600 -0.019 0.000 0.988 92 E CA 1.381 57.760 56.400 -0.034 0.000 0.799 92 E CB 0.005 29.688 29.700 -0.029 0.000 0.755 92 E HN 0.273 nan 8.360 nan 0.000 0.447 93 V N 0.167 120.051 119.914 -0.049 0.000 2.490 93 V HA -0.215 3.893 4.120 -0.019 0.000 0.250 93 V C 1.967 178.062 176.094 0.002 0.000 1.061 93 V CA 1.722 64.022 62.300 -0.001 0.000 1.064 93 V CB -0.426 31.417 31.823 0.033 0.000 0.670 93 V HN 0.169 nan 8.190 nan 0.000 0.461 94 K N 0.832 121.209 120.400 -0.039 0.000 1.991 94 K HA -0.105 4.203 4.320 -0.019 0.000 0.212 94 K C 2.526 179.125 176.600 -0.002 0.000 1.049 94 K CA 1.760 58.029 56.287 -0.030 0.000 0.932 94 K CB -0.775 31.690 32.500 -0.058 0.000 0.717 94 K HN 0.611 nan 8.250 nan 0.000 0.441 95 A N 1.818 124.647 122.820 0.016 0.000 1.873 95 A HA -0.198 4.110 4.320 -0.019 0.000 0.218 95 A C 2.240 179.930 177.584 0.175 0.000 1.193 95 A CA 1.619 53.699 52.037 0.071 0.000 0.629 95 A CB -0.920 18.149 19.000 0.114 0.000 0.826 95 A HN 0.217 nan 8.150 nan 0.000 0.447 96 L N 0.427 121.753 121.223 0.173 0.000 2.083 96 L HA -0.211 4.118 4.340 -0.019 0.000 0.209 96 L C 3.041 180.005 176.870 0.157 0.000 1.083 96 L CA 1.594 56.554 54.840 0.201 0.000 0.752 96 L CB -0.600 41.512 42.059 0.088 0.000 0.899 96 L HN 0.671 nan 8.230 nan 0.000 0.433 97 S N 0.307 116.058 115.700 0.086 0.000 2.383 97 S HA -0.191 4.268 4.470 -0.019 0.000 0.229 97 S C 1.906 176.529 174.600 0.038 0.000 1.030 97 S CA 1.165 59.400 58.200 0.058 0.000 1.002 97 S CB -0.648 62.579 63.200 0.044 0.000 0.829 97 S HN 0.401 nan 8.310 nan 0.000 0.467 98 I N -0.567 120.002 120.570 -0.001 0.000 2.252 98 I HA -0.094 4.065 4.170 -0.019 0.000 0.245 98 I C 2.398 178.450 176.117 -0.109 0.000 1.102 98 I CA 1.304 62.542 61.300 -0.102 0.000 1.385 98 I CB -0.462 37.408 38.000 -0.216 0.000 1.064 98 I HN 0.331 nan 8.210 nan 0.000 0.414 99 W N 0.137 121.416 121.300 -0.035 0.000 2.374 99 W HA -0.187 4.461 4.660 -0.021 0.000 0.288 99 W C 2.615 179.124 176.519 -0.017 0.000 1.218 99 W CA 0.533 57.861 57.345 -0.029 0.000 1.245 99 W CB -0.185 29.258 29.460 -0.029 0.000 1.126 99 W HN 0.050 nan 8.180 nan 0.000 0.545 100 M N -0.478 119.235 119.600 0.188 0.000 2.175 100 M HA -0.159 4.310 4.480 -0.019 0.000 0.264 100 M C 2.022 178.360 176.300 0.063 0.000 1.063 100 M CA 1.437 56.797 55.300 0.101 0.000 1.119 100 M CB -1.468 31.160 32.600 0.047 0.000 1.377 100 M HN -0.148 nan 8.290 nan 0.000 0.415 101 S N 0.973 116.694 115.700 0.034 0.000 2.356 101 S HA -0.121 4.337 4.470 -0.019 0.000 0.223 101 S C 1.879 176.490 174.600 0.019 0.000 1.032 101 S CA 1.001 59.207 58.200 0.009 0.000 1.005 101 S CB -0.299 62.885 63.200 -0.026 0.000 0.867 101 S HN 0.235 nan 8.310 nan 0.000 0.449 102 L N 1.938 123.175 121.223 0.023 0.000 1.971 102 L HA -0.165 4.163 4.340 -0.019 0.000 0.215 102 L C 2.247 179.184 176.870 0.111 0.000 1.072 102 L CA 1.783 56.661 54.840 0.064 0.000 0.758 102 L CB -0.894 41.215 42.059 0.083 0.000 0.889 102 L HN 0.260 nan 8.230 nan 0.000 0.433 103 K N -1.462 119.023 120.400 0.141 0.000 2.032 103 K HA -0.207 4.101 4.320 -0.019 0.000 0.209 103 K C 2.182 178.812 176.600 0.051 0.000 1.048 103 K CA 1.822 58.173 56.287 0.106 0.000 0.927 103 K CB -0.761 31.798 32.500 0.098 0.000 0.712 103 K HN 0.356 nan 8.250 nan 0.000 0.441 104 C N 0.513 119.836 119.300 0.039 0.000 2.413 104 C HA -0.084 4.365 4.460 -0.019 0.000 0.277 104 C C 2.845 177.820 174.990 -0.024 0.000 1.265 104 C CA 1.053 60.072 59.018 0.002 0.000 1.752 104 C CB -1.392 26.371 27.740 0.038 0.000 1.998 104 C HN 0.724 nan 8.230 nan 0.000 0.489 105 G N 0.248 109.050 108.800 0.003 0.000 2.402 105 G HA2 -0.151 3.797 3.960 -0.019 0.000 0.216 105 G HA3 -0.151 3.797 3.960 -0.019 0.000 0.216 105 G C 1.485 176.392 174.900 0.012 0.000 1.162 105 G CA 0.667 45.769 45.100 0.002 0.000 0.777 105 G HN 0.527 nan 8.290 nan 0.000 0.539 106 I N 0.827 121.417 120.570 0.034 0.000 2.208 106 I HA -0.134 4.025 4.170 -0.019 0.000 0.245 106 I C 2.089 178.220 176.117 0.023 0.000 1.097 106 I CA 0.764 62.089 61.300 0.041 0.000 1.363 106 I CB -0.007 38.034 38.000 0.068 0.000 1.051 106 I HN 0.094 nan 8.210 nan 0.000 0.413 107 I N -0.279 120.290 120.570 -0.002 0.000 3.578 107 I HA -0.059 4.099 4.170 -0.019 0.000 0.295 107 I C 0.616 176.698 176.117 -0.059 0.000 1.280 107 I CA 0.668 61.954 61.300 -0.023 0.000 1.347 107 I CB -1.144 36.823 38.000 -0.055 0.000 1.051 107 I HN 0.295 nan 8.210 nan 0.000 0.460 108 D N 1.008 121.369 120.400 -0.065 0.000 2.947 108 D HA -0.180 4.449 4.640 -0.019 0.000 0.224 108 D C 0.138 176.332 176.300 -0.177 0.000 1.132 108 D CA 0.340 54.294 54.000 -0.078 0.000 0.801 108 D CB -1.225 39.557 40.800 -0.031 0.000 1.097 108 D HN 0.191 nan 8.370 nan 0.000 0.431 109 L N -0.462 120.592 121.223 -0.282 0.000 2.452 109 L HA 0.300 4.628 4.340 -0.019 0.000 0.267 109 L C -1.131 175.490 176.870 -0.414 0.000 1.188 109 L CA -1.422 53.076 54.840 -0.571 0.000 0.821 109 L CB 0.187 41.833 42.059 -0.688 0.000 1.102 109 L HN -0.072 nan 8.230 nan 0.000 0.470 110 P HA 0.116 nan 4.420 nan 0.000 0.243 110 P C -1.091 176.104 177.300 -0.175 0.000 1.668 110 P CA 0.310 63.270 63.100 -0.233 0.000 0.898 110 P CB -0.131 31.515 31.700 -0.091 0.000 1.637 111 Y N -0.051 120.132 120.300 -0.196 0.000 2.621 111 Y HA 0.743 5.282 4.550 -0.018 0.000 0.334 111 Y C 1.239 177.059 175.900 -0.134 0.000 1.074 111 Y CA -1.693 56.282 58.100 -0.208 0.000 1.149 111 Y CB 0.965 39.272 38.460 -0.254 0.000 1.302 111 Y HN -0.104 nan 8.280 nan 0.000 0.501 112 G N -0.968 107.868 108.800 0.061 0.000 2.600 112 G HA2 0.524 4.472 3.960 -0.019 0.000 0.303 112 G HA3 0.524 4.472 3.960 -0.019 0.000 0.303 112 G C -0.690 174.196 174.900 -0.023 0.000 1.253 112 G CA -0.803 44.306 45.100 0.015 0.000 0.974 112 G HN 0.793 nan 8.290 nan 0.000 0.483 113 G N -1.280 107.516 108.800 -0.006 0.000 2.390 113 G HA2 0.597 4.545 3.960 -0.019 0.000 0.270 113 G HA3 0.597 4.545 3.960 -0.019 0.000 0.270 113 G C 0.110 175.013 174.900 0.004 0.000 1.211 113 G CA 0.388 45.483 45.100 -0.007 0.000 0.842 113 G HN 0.974 nan 8.290 nan 0.000 0.519 114 G N 0.118 108.914 108.800 -0.007 0.000 2.672 114 G HA2 0.651 4.599 3.960 -0.019 0.000 0.292 114 G HA3 0.651 4.599 3.960 -0.019 0.000 0.292 114 G C -1.512 173.415 174.900 0.046 0.000 1.375 114 G CA -0.767 44.364 45.100 0.052 0.000 0.890 114 G HN 0.687 nan 8.290 nan 0.000 0.476 115 K N -1.014 119.439 120.400 0.089 0.000 2.572 115 K HA 0.643 4.952 4.320 -0.019 0.000 0.263 115 K C -0.365 176.316 176.600 0.136 0.000 0.932 115 K CA -0.165 56.171 56.287 0.082 0.000 0.838 115 K CB 2.006 34.547 32.500 0.067 0.000 1.366 115 K HN 1.041 nan 8.250 nan 0.000 0.425 116 G N 0.069 108.956 108.800 0.145 0.000 2.498 116 G HA2 0.778 4.726 3.960 -0.019 0.000 0.312 116 G HA3 0.778 4.726 3.960 -0.019 0.000 0.312 116 G C -1.015 174.001 174.900 0.193 0.000 1.230 116 G CA -0.702 44.539 45.100 0.235 0.000 0.968 116 G HN 0.693 nan 8.290 nan 0.000 0.481 117 G N -0.593 108.364 108.800 0.262 0.000 2.768 117 G HA2 0.538 4.486 3.960 -0.019 0.000 0.297 117 G HA3 0.538 4.486 3.960 -0.019 0.000 0.297 117 G C -1.377 173.651 174.900 0.214 0.000 1.430 117 G CA -0.579 44.672 45.100 0.251 0.000 1.030 117 G HN 0.649 nan 8.290 nan 0.000 0.553 118 I N 1.564 122.197 120.570 0.105 0.000 2.466 118 I HA 0.266 4.425 4.170 -0.019 0.000 0.289 118 I C -0.077 176.064 176.117 0.041 0.000 1.026 118 I CA -1.189 60.078 61.300 -0.055 0.000 1.078 118 I CB 2.463 40.183 38.000 -0.467 0.000 1.249 118 I HN 0.159 nan 8.210 nan 0.000 0.429 119 V N 5.937 125.904 119.914 0.090 0.000 2.364 119 V HA 0.154 4.262 4.120 -0.019 0.000 0.252 119 V C 0.190 176.381 176.094 0.162 0.000 1.075 119 V CA -0.103 62.286 62.300 0.148 0.000 1.033 119 V CB -0.684 31.231 31.823 0.153 0.000 1.116 119 V HN 0.941 nan 8.190 nan 0.000 0.488 120 C N 1.610 120.988 119.300 0.130 0.000 3.306 120 C HA 0.641 5.089 4.460 -0.019 0.000 0.335 120 C C -1.169 173.879 174.990 0.097 0.000 1.382 120 C CA -0.891 58.216 59.018 0.149 0.000 1.254 120 C CB 2.035 29.765 27.740 -0.017 0.000 1.555 120 C HN 0.587 nan 8.230 nan 0.000 0.463 121 D N 1.426 121.874 120.400 0.080 0.000 2.438 121 D HA 0.443 5.071 4.640 -0.019 0.000 0.257 121 D C -1.760 174.539 176.300 -0.003 0.000 1.148 121 D CA -1.556 52.455 54.000 0.018 0.000 0.902 121 D CB 1.747 42.536 40.800 -0.019 0.000 1.062 121 D HN 0.338 nan 8.370 nan 0.000 0.518 122 P HA -0.104 nan 4.420 nan 0.000 0.217 122 P C 1.134 178.388 177.300 -0.077 0.000 1.148 122 P CA 0.928 64.036 63.100 0.013 0.000 0.828 122 P CB 0.326 32.071 31.700 0.076 0.000 0.783 123 R N -0.697 119.685 120.500 -0.195 0.000 2.193 123 R HA -0.073 4.256 4.340 -0.019 0.000 0.229 123 R C 0.848 177.104 176.300 -0.074 0.000 1.110 123 R CA 1.095 57.087 56.100 -0.180 0.000 0.988 123 R CB -0.418 29.728 30.300 -0.258 0.000 0.871 123 R HN 0.269 nan 8.270 nan 0.000 0.458 124 D N -0.653 119.722 120.400 -0.041 0.000 2.398 124 D HA 0.110 4.739 4.640 -0.019 0.000 0.210 124 D C 0.240 176.554 176.300 0.023 0.000 1.094 124 D CA 0.376 54.373 54.000 -0.005 0.000 0.839 124 D CB 0.470 41.271 40.800 0.002 0.000 0.963 124 D HN 0.131 nan 8.370 nan 0.000 0.506 125 M N 0.580 120.195 119.600 0.026 0.000 2.423 125 M HA 0.231 4.699 4.480 -0.019 0.000 0.335 125 M C 0.742 177.079 176.300 0.061 0.000 1.177 125 M CA -0.593 54.733 55.300 0.042 0.000 1.038 125 M CB 2.142 34.754 32.600 0.019 0.000 1.641 125 M HN -0.212 nan 8.290 nan 0.000 0.455 126 S N 1.051 116.793 115.700 0.069 0.000 2.655 126 S HA 0.291 4.749 4.470 -0.019 0.000 0.265 126 S C 0.731 175.433 174.600 0.170 0.000 1.240 126 S CA -0.503 57.766 58.200 0.116 0.000 0.986 126 S CB 0.565 63.820 63.200 0.093 0.000 0.985 126 S HN 0.710 nan 8.310 nan 0.000 0.562 127 F N 1.025 121.014 119.950 0.065 0.000 2.102 127 F HA -0.002 4.513 4.527 -0.019 0.000 0.298 127 F C 2.802 178.625 175.800 0.038 0.000 1.105 127 F CA 1.481 59.562 58.000 0.134 0.000 1.239 127 F CB -0.053 39.040 39.000 0.155 0.000 0.991 127 F HN 0.542 nan 8.300 nan 0.000 0.474 128 R N -0.050 120.512 120.500 0.104 0.000 2.148 128 R HA -0.110 4.219 4.340 -0.019 0.000 0.223 128 R C 1.939 178.131 176.300 -0.180 0.000 1.088 128 R CA 1.313 57.356 56.100 -0.095 0.000 0.985 128 R CB -0.292 30.000 30.300 -0.015 0.000 0.880 128 R HN 0.431 nan 8.270 nan 0.000 0.451 129 E N 0.662 120.806 120.200 -0.093 0.000 2.072 129 E HA -0.114 4.225 4.350 -0.019 0.000 0.190 129 E C 1.947 178.440 176.600 -0.179 0.000 0.982 129 E CA 0.762 57.101 56.400 -0.101 0.000 0.803 129 E CB 0.023 29.708 29.700 -0.024 0.000 0.755 129 E HN 0.242 nan 8.360 nan 0.000 0.453 130 L N 1.040 122.174 121.223 -0.149 0.000 2.131 130 L HA -0.196 4.132 4.340 -0.019 0.000 0.210 130 L C 2.605 179.362 176.870 -0.188 0.000 1.092 130 L CA 1.100 55.886 54.840 -0.089 0.000 0.759 130 L CB -0.225 41.885 42.059 0.085 0.000 0.903 130 L HN 0.203 nan 8.230 nan 0.000 0.435 131 E N 0.355 120.161 120.200 -0.658 0.000 2.047 131 E HA -0.222 4.116 4.350 -0.019 0.000 0.191 131 E C 2.332 178.620 176.600 -0.521 0.000 0.987 131 E CA 0.928 56.635 56.400 -1.155 0.000 0.799 131 E CB 0.103 28.631 29.700 -1.953 0.000 0.752 131 E HN 0.357 nan 8.360 nan 0.000 0.449 132 R N 0.155 120.428 120.500 -0.378 0.000 2.083 132 R HA -0.184 4.145 4.340 -0.019 0.000 0.237 132 R C 2.590 178.796 176.300 -0.157 0.000 1.137 132 R CA 1.469 57.438 56.100 -0.218 0.000 0.951 132 R CB -0.512 29.696 30.300 -0.153 0.000 0.851 132 R HN 0.233 nan 8.270 nan 0.000 0.434 133 L N 0.753 121.851 121.223 -0.208 0.000 2.017 133 L HA -0.142 4.187 4.340 -0.019 0.000 0.208 133 L C 1.977 178.796 176.870 -0.085 0.000 1.073 133 L CA 1.855 56.545 54.840 -0.251 0.000 0.745 133 L CB -0.511 41.214 42.059 -0.557 0.000 0.894 133 L HN 0.008 nan 8.230 nan 0.000 0.432 134 S N -0.276 115.435 115.700 0.018 0.000 2.359 134 S HA -0.184 4.274 4.470 -0.019 0.000 0.224 134 S C 1.986 176.713 174.600 0.212 0.000 1.035 134 S CA 1.553 59.885 58.200 0.219 0.000 1.018 134 S CB -0.356 63.056 63.200 0.353 0.000 0.876 134 S HN 0.479 nan 8.310 nan 0.000 0.448 135 R N 0.551 121.104 120.500 0.088 0.000 2.075 135 R HA -0.031 4.298 4.340 -0.019 0.000 0.232 135 R C 2.722 179.063 176.300 0.069 0.000 1.126 135 R CA 1.172 57.316 56.100 0.073 0.000 0.963 135 R CB -0.835 29.454 30.300 -0.018 0.000 0.858 135 R HN 0.482 nan 8.270 nan 0.000 0.435 136 G N 0.285 109.108 108.800 0.039 0.000 2.442 136 G HA2 -0.334 3.614 3.960 -0.019 0.000 0.219 136 G HA3 -0.334 3.614 3.960 -0.019 0.000 0.219 136 G C 1.248 176.194 174.900 0.077 0.000 1.141 136 G CA 0.684 45.805 45.100 0.035 0.000 0.763 136 G HN 0.338 nan 8.290 nan 0.000 0.554 137 Y N 1.077 121.381 120.300 0.007 0.000 2.145 137 Y HA -0.121 4.415 4.550 -0.022 0.000 0.286 137 Y C 2.854 178.808 175.900 0.091 0.000 1.145 137 Y CA 1.653 59.777 58.100 0.040 0.000 1.148 137 Y CB -0.272 38.230 38.460 0.071 0.000 0.981 137 Y HN 0.043 nan 8.280 nan 0.000 0.507 138 V N 0.552 120.592 119.914 0.209 0.000 2.358 138 V HA -0.289 3.819 4.120 -0.019 0.000 0.246 138 V C 2.384 178.478 176.094 0.001 0.000 1.047 138 V CA 2.186 64.573 62.300 0.144 0.000 1.035 138 V CB -0.587 31.377 31.823 0.236 0.000 0.658 138 V HN 0.321 nan 8.190 nan 0.000 0.452 139 R N -0.013 120.482 120.500 -0.008 0.000 2.105 139 R HA -0.138 4.190 4.340 -0.019 0.000 0.239 139 R C 2.383 178.640 176.300 -0.072 0.000 1.135 139 R CA 1.496 57.565 56.100 -0.051 0.000 0.967 139 R CB -0.507 29.770 30.300 -0.038 0.000 0.861 139 R HN 0.553 nan 8.270 nan 0.000 0.442 140 A N 1.162 123.929 122.820 -0.089 0.000 1.929 140 A HA -0.087 4.222 4.320 -0.019 0.000 0.216 140 A C 2.007 179.510 177.584 -0.135 0.000 1.176 140 A CA 1.334 53.302 52.037 -0.114 0.000 0.628 140 A CB -0.338 18.580 19.000 -0.137 0.000 0.816 140 A HN 0.492 nan 8.150 nan 0.000 0.444 141 I N -2.466 117.999 120.570 -0.175 0.000 4.082 141 I HA 0.110 4.268 4.170 -0.019 0.000 0.337 141 I C 1.776 177.881 176.117 -0.021 0.000 1.352 141 I CA 1.010 62.232 61.300 -0.130 0.000 1.097 141 I CB 0.025 37.885 38.000 -0.233 0.000 1.048 141 I HN 0.213 nan 8.210 nan 0.000 0.393 142 S N 1.405 117.089 115.700 -0.026 0.000 2.392 142 S HA -0.309 4.150 4.470 -0.019 0.000 0.232 142 S C 1.825 176.447 174.600 0.038 0.000 1.041 142 S CA 1.804 60.008 58.200 0.006 0.000 1.026 142 S CB -0.856 62.247 63.200 -0.160 0.000 0.845 142 S HN 0.708 nan 8.310 nan 0.000 0.465 143 Q N 0.887 120.687 119.800 0.001 0.000 2.234 143 Q HA -0.011 4.317 4.340 -0.019 0.000 0.206 143 Q C 2.115 178.159 176.000 0.072 0.000 0.980 143 Q CA 1.648 57.461 55.803 0.017 0.000 0.869 143 Q CB -0.499 28.238 28.738 -0.002 0.000 0.912 143 Q HN 1.001 nan 8.270 nan 0.000 0.436 144 I N -3.576 117.058 120.570 0.107 0.000 4.081 144 I HA 0.226 4.385 4.170 -0.019 0.000 0.333 144 I C 0.373 176.630 176.117 0.232 0.000 1.413 144 I CA -0.618 60.788 61.300 0.177 0.000 1.110 144 I CB 0.665 38.786 38.000 0.202 0.000 1.082 144 I HN -0.154 nan 8.210 nan 0.000 0.402 145 V N -1.026 119.016 119.914 0.215 0.000 3.181 145 V HA 1.089 5.197 4.120 -0.019 0.000 0.314 145 V C 0.108 176.309 176.094 0.179 0.000 1.173 145 V CA -0.042 62.392 62.300 0.223 0.000 1.052 145 V CB 0.930 32.949 31.823 0.327 0.000 1.123 145 V HN 0.453 nan 8.190 nan 0.000 0.454 146 G N -0.148 108.714 108.800 0.104 0.000 2.339 146 G HA2 0.236 4.185 3.960 -0.019 0.000 0.381 146 G HA3 0.236 4.185 3.960 -0.019 0.000 0.381 146 G C -2.827 172.163 174.900 0.150 0.000 1.400 146 G CA -0.005 45.054 45.100 -0.068 0.000 1.002 146 G HN 0.601 nan 8.290 nan 0.000 0.633 147 P HA -0.071 nan 4.420 nan 0.000 0.218 147 P C 1.776 179.353 177.300 0.460 0.000 1.146 147 P CA 2.768 66.084 63.100 0.359 0.000 0.813 147 P CB 0.091 31.961 31.700 0.283 0.000 0.778 148 T N -6.197 108.544 114.554 0.311 0.000 3.054 148 T HA 0.283 4.621 4.350 -0.019 0.000 0.255 148 T C 1.299 176.112 174.700 0.187 0.000 1.035 148 T CA -0.011 62.265 62.100 0.294 0.000 0.941 148 T CB 0.049 69.056 68.868 0.231 0.000 1.026 148 T HN 0.061 nan 8.240 nan 0.000 0.533 149 K N 0.330 120.805 120.400 0.125 0.000 2.353 149 K HA 0.266 4.574 4.320 -0.019 0.000 0.206 149 K C -0.601 175.935 176.600 -0.106 0.000 1.191 149 K CA 0.219 56.522 56.287 0.025 0.000 0.897 149 K CB 0.620 33.155 32.500 0.058 0.000 1.283 149 K HN 0.199 nan 8.250 nan 0.000 0.477 150 D N 0.353 120.713 120.400 -0.067 0.000 2.548 150 D HA 0.125 4.753 4.640 -0.019 0.000 0.214 150 D C -1.820 174.433 176.300 -0.079 0.000 1.345 150 D CA -0.300 53.618 54.000 -0.137 0.000 0.945 150 D CB 1.684 42.418 40.800 -0.110 0.000 1.499 150 D HN -0.216 nan 8.370 nan 0.000 0.579 151 V N 5.736 125.505 119.914 -0.242 0.000 2.293 151 V HA 0.462 4.570 4.120 -0.019 0.000 0.275 151 V C -1.935 173.970 176.094 -0.315 0.000 1.021 151 V CA -1.346 60.777 62.300 -0.295 0.000 0.815 151 V CB 1.066 32.656 31.823 -0.389 0.000 1.025 151 V HN 0.451 nan 8.190 nan 0.000 0.448 152 P HA 0.625 nan 4.420 nan 0.000 0.277 152 P C -0.391 176.761 177.300 -0.247 0.000 1.276 152 P CA -0.101 62.858 63.100 -0.235 0.000 0.788 152 P CB 0.900 32.484 31.700 -0.193 0.000 1.114 153 A N -1.112 121.602 122.820 -0.176 0.000 2.536 153 A HA 0.712 5.021 4.320 -0.019 0.000 0.293 153 A C -2.971 174.522 177.584 -0.150 0.000 1.119 153 A CA -1.392 50.551 52.037 -0.157 0.000 0.654 153 A CB 0.405 19.328 19.000 -0.127 0.000 1.291 153 A HN 0.240 nan 8.150 nan 0.000 0.439 154 P HA 0.464 nan 4.420 nan 0.000 0.276 154 P C -0.722 176.487 177.300 -0.151 0.000 1.244 154 P CA 0.120 63.118 63.100 -0.170 0.000 0.801 154 P CB 0.915 32.524 31.700 -0.152 0.000 1.006 155 D N -0.715 119.582 120.400 -0.172 0.000 3.455 155 D HA 0.096 4.725 4.640 -0.019 0.000 0.320 155 D C 1.382 177.578 176.300 -0.174 0.000 1.401 155 D CA -0.463 53.447 54.000 -0.150 0.000 0.982 155 D CB 0.888 41.616 40.800 -0.120 0.000 1.397 155 D HN -0.048 nan 8.370 nan 0.000 0.607 156 V N 0.376 120.169 119.914 -0.202 0.000 2.262 156 V HA -0.311 3.797 4.120 -0.019 0.000 0.254 156 V C 1.450 177.324 176.094 -0.366 0.000 1.050 156 V CA 2.072 64.165 62.300 -0.344 0.000 1.080 156 V CB -0.522 31.054 31.823 -0.411 0.000 0.711 156 V HN 0.422 nan 8.190 nan 0.000 0.479 157 F N 0.434 120.371 119.950 -0.022 0.000 2.850 157 F HA 0.312 4.827 4.527 -0.021 0.000 0.306 157 F C 0.705 176.372 175.800 -0.221 0.000 1.162 157 F CA -0.357 57.617 58.000 -0.043 0.000 1.327 157 F CB -0.226 38.817 39.000 0.072 0.000 0.953 157 F HN 0.278 nan 8.300 nan 0.000 0.507 158 T N -1.617 112.816 114.554 -0.201 0.000 2.918 158 T HA 0.744 5.082 4.350 -0.019 0.000 0.286 158 T C -0.243 174.316 174.700 -0.235 0.000 1.026 158 T CA -0.603 61.252 62.100 -0.408 0.000 1.031 158 T CB 2.741 71.206 68.868 -0.672 0.000 1.046 158 T HN 0.167 nan 8.240 nan 0.000 0.479 159 N N -0.452 118.107 118.700 -0.235 0.000 3.278 159 N HA 0.354 5.082 4.740 -0.019 0.000 0.307 159 N C 1.165 176.556 175.510 -0.199 0.000 1.551 159 N CA -0.333 52.613 53.050 -0.174 0.000 0.794 159 N CB 0.478 38.890 38.487 -0.125 0.000 1.770 159 N HN 0.579 nan 8.380 nan 0.000 0.612 160 S N -1.552 114.046 115.700 -0.169 0.000 2.399 160 S HA -0.244 4.214 4.470 -0.019 0.000 0.231 160 S C 1.615 176.064 174.600 -0.252 0.000 1.022 160 S CA 1.557 59.653 58.200 -0.173 0.000 0.983 160 S CB -0.460 62.661 63.200 -0.131 0.000 0.803 160 S HN 0.635 nan 8.310 nan 0.000 0.480 161 Q N 1.610 121.208 119.800 -0.337 0.000 2.079 161 Q HA 0.103 4.431 4.340 -0.019 0.000 0.200 161 Q C 1.916 177.415 176.000 -0.836 0.000 0.974 161 Q CA 1.787 57.220 55.803 -0.616 0.000 0.840 161 Q CB -0.695 27.650 28.738 -0.655 0.000 0.898 161 Q HN 0.712 nan 8.270 nan 0.000 0.430 162 I N -0.194 120.052 120.570 -0.540 0.000 2.226 162 I HA -0.290 3.868 4.170 -0.019 0.000 0.245 162 I C 2.037 178.093 176.117 -0.101 0.000 1.100 162 I CA 0.957 62.118 61.300 -0.231 0.000 1.374 162 I CB -0.346 37.523 38.000 -0.218 0.000 1.057 162 I HN 0.304 nan 8.210 nan 0.000 0.413 163 M N 0.462 119.963 119.600 -0.164 0.000 2.108 163 M HA -0.200 4.268 4.480 -0.019 0.000 0.261 163 M C 2.635 178.913 176.300 -0.038 0.000 1.066 163 M CA 2.088 57.329 55.300 -0.099 0.000 1.107 163 M CB -1.529 30.991 32.600 -0.133 0.000 1.356 163 M HN 0.323 nan 8.290 nan 0.000 0.406 164 A N -0.015 122.730 122.820 -0.125 0.000 1.865 164 A HA -0.196 4.113 4.320 -0.019 0.000 0.217 164 A C 1.988 179.623 177.584 0.085 0.000 1.191 164 A CA 1.549 53.539 52.037 -0.078 0.000 0.623 164 A CB -1.118 17.754 19.000 -0.213 0.000 0.826 164 A HN 0.567 nan 8.150 nan 0.000 0.444 165 W N -0.257 121.060 121.300 0.029 0.000 2.317 165 W HA -0.190 4.459 4.660 -0.019 0.000 0.318 165 W C 2.580 179.161 176.519 0.103 0.000 1.227 165 W CA 1.323 58.694 57.345 0.043 0.000 1.269 165 W CB -1.315 28.148 29.460 0.005 0.000 1.155 165 W HN 0.327 nan 8.180 nan 0.000 0.484 166 M N -0.838 118.993 119.600 0.385 0.000 2.108 166 M HA -0.263 4.205 4.480 -0.019 0.000 0.261 166 M C 2.304 178.893 176.300 0.481 0.000 1.066 166 M CA 1.629 57.177 55.300 0.414 0.000 1.107 166 M CB -0.786 32.055 32.600 0.402 0.000 1.356 166 M HN -0.106 nan 8.290 nan 0.000 0.406 167 M N 0.509 120.338 119.600 0.382 0.000 2.086 167 M HA -0.224 4.244 4.480 -0.019 0.000 0.261 167 M C 1.457 177.929 176.300 0.288 0.000 1.067 167 M CA 2.213 57.750 55.300 0.394 0.000 1.116 167 M CB -0.788 31.948 32.600 0.227 0.000 1.348 167 M HN 0.216 nan 8.290 nan 0.000 0.407 168 D N -0.135 120.400 120.400 0.225 0.000 2.104 168 D HA -0.251 4.378 4.640 -0.019 0.000 0.194 168 D C 1.820 178.196 176.300 0.127 0.000 0.994 168 D CA 1.867 55.967 54.000 0.167 0.000 0.830 168 D CB -0.007 40.903 40.800 0.182 0.000 0.959 168 D HN 0.408 nan 8.370 nan 0.000 0.452 169 E N -0.929 119.363 120.200 0.152 0.000 2.051 169 E HA -0.220 4.118 4.350 -0.019 0.000 0.192 169 E C 1.928 178.526 176.600 -0.002 0.000 0.991 169 E CA 1.154 57.599 56.400 0.076 0.000 0.799 169 E CB -0.698 29.066 29.700 0.106 0.000 0.748 169 E HN 0.555 nan 8.360 nan 0.000 0.449 170 Y N 0.398 120.638 120.300 -0.099 0.000 2.224 170 Y HA -0.194 4.344 4.550 -0.020 0.000 0.289 170 Y C 2.375 178.116 175.900 -0.264 0.000 1.146 170 Y CA 1.965 59.873 58.100 -0.319 0.000 1.182 170 Y CB -0.230 37.766 38.460 -0.773 0.000 0.983 170 Y HN 0.036 nan 8.280 nan 0.000 0.524 171 S N -0.122 115.583 115.700 0.009 0.000 2.382 171 S HA -0.214 4.245 4.470 -0.019 0.000 0.228 171 S C 1.913 176.402 174.600 -0.185 0.000 1.027 171 S CA 1.377 59.524 58.200 -0.088 0.000 0.991 171 S CB -0.337 62.883 63.200 0.034 0.000 0.823 171 S HN 0.313 nan 8.310 nan 0.000 0.469 172 R N 1.412 121.834 120.500 -0.129 0.000 2.092 172 R HA 0.131 4.459 4.340 -0.019 0.000 0.231 172 R C 1.906 178.089 176.300 -0.194 0.000 1.119 172 R CA 1.222 57.250 56.100 -0.120 0.000 0.970 172 R CB -0.676 29.581 30.300 -0.072 0.000 0.864 172 R HN 0.444 nan 8.270 nan 0.000 0.440 173 I N 0.176 120.565 120.570 -0.301 0.000 2.252 173 I HA -0.216 3.943 4.170 -0.019 0.000 0.245 173 I C 1.234 177.112 176.117 -0.398 0.000 1.102 173 I CA 1.383 62.468 61.300 -0.359 0.000 1.385 173 I CB -0.217 37.493 38.000 -0.484 0.000 1.064 173 I HN 0.120 nan 8.210 nan 0.000 0.414 174 D N 0.597 120.658 120.400 -0.564 0.000 2.269 174 D HA -0.110 4.519 4.640 -0.019 0.000 0.208 174 D C 0.633 176.697 176.300 -0.393 0.000 0.963 174 D CA 0.601 54.240 54.000 -0.601 0.000 0.864 174 D CB -0.014 40.118 40.800 -1.113 0.000 0.936 174 D HN 0.279 nan 8.370 nan 0.000 0.505 175 E N -1.585 118.449 120.200 -0.275 0.000 2.957 175 E HA -0.220 4.119 4.350 -0.019 0.000 0.287 175 E C -0.702 175.956 176.600 0.097 0.000 0.976 175 E CA 0.242 56.607 56.400 -0.059 0.000 0.907 175 E CB -1.673 28.042 29.700 0.026 0.000 1.456 175 E HN 0.405 nan 8.360 nan 0.000 0.421 176 F N -2.734 117.224 119.950 0.013 0.000 2.703 176 F HA 0.417 4.933 4.527 -0.018 0.000 0.308 176 F C -0.429 175.411 175.800 0.067 0.000 1.126 176 F CA -1.445 56.577 58.000 0.037 0.000 0.959 176 F CB 0.685 39.707 39.000 0.036 0.000 1.297 176 F HN -0.315 nan 8.300 nan 0.000 0.441 177 N N 1.805 120.691 118.700 0.310 0.000 2.365 177 N HA 0.056 4.785 4.740 -0.019 0.000 0.265 177 N C -0.668 175.032 175.510 0.316 0.000 1.288 177 N CA 0.558 53.748 53.050 0.234 0.000 0.869 177 N CB 0.754 39.356 38.487 0.192 0.000 1.071 177 N HN 0.607 nan 8.380 nan 0.000 0.480 178 S N 3.813 119.642 115.700 0.215 0.000 2.060 178 S HA 0.231 4.689 4.470 -0.019 0.000 0.156 178 S C -1.673 173.072 174.600 0.243 0.000 1.690 178 S CA -1.001 57.355 58.200 0.260 0.000 1.238 178 S CB 1.528 64.880 63.200 0.253 0.000 1.150 178 S HN 0.402 nan 8.310 nan 0.000 0.437 179 P HA -0.048 nan 4.420 nan 0.000 0.217 179 P C 1.624 179.014 177.300 0.149 0.000 1.150 179 P CA 0.817 64.011 63.100 0.156 0.000 0.832 179 P CB 0.007 31.794 31.700 0.145 0.000 0.787 180 G N -1.350 107.537 108.800 0.145 0.000 2.776 180 G HA2 -0.207 3.742 3.960 -0.019 0.000 0.209 180 G HA3 -0.207 3.742 3.960 -0.019 0.000 0.209 180 G C 1.059 176.131 174.900 0.287 0.000 1.145 180 G CA -0.196 45.004 45.100 0.167 0.000 0.791 180 G HN 0.182 nan 8.290 nan 0.000 0.530 181 F N 0.478 120.445 119.950 0.027 0.000 2.186 181 F HA 0.333 4.848 4.527 -0.020 0.000 0.299 181 F C 0.570 176.325 175.800 -0.075 0.000 1.090 181 F CA -0.125 57.782 58.000 -0.154 0.000 1.307 181 F CB 0.180 38.894 39.000 -0.476 0.000 1.019 181 F HN 0.025 nan 8.300 nan 0.000 0.489 182 I N 0.679 120.987 120.570 -0.436 0.000 2.692 182 I HA 0.276 4.435 4.170 -0.019 0.000 0.293 182 I C -0.490 175.509 176.117 -0.195 0.000 1.200 182 I CA -0.521 60.445 61.300 -0.557 0.000 1.036 182 I CB 1.845 39.349 38.000 -0.827 0.000 1.258 182 I HN 0.145 nan 8.210 nan 0.000 0.421 183 T N 1.801 116.264 114.554 -0.151 0.000 2.923 183 T HA 0.663 5.001 4.350 -0.019 0.000 0.281 183 T C 0.781 175.430 174.700 -0.084 0.000 0.995 183 T CA 0.045 62.109 62.100 -0.060 0.000 0.985 183 T CB 1.489 70.353 68.868 -0.007 0.000 1.114 183 T HN 1.380 nan 8.240 nan 0.000 0.548 184 G N 0.536 109.303 108.800 -0.056 0.000 2.147 184 G HA2 -0.210 3.739 3.960 -0.019 0.000 0.244 184 G HA3 -0.210 3.739 3.960 -0.019 0.000 0.244 184 G C -0.084 174.766 174.900 -0.083 0.000 1.005 184 G CA 0.191 45.249 45.100 -0.071 0.000 0.713 184 G HN 0.890 nan 8.290 nan 0.000 0.515 185 K N 0.488 120.846 120.400 -0.071 0.000 2.168 185 K HA 0.410 4.718 4.320 -0.019 0.000 0.258 185 K C -2.189 174.358 176.600 -0.089 0.000 1.010 185 K CA -1.669 54.571 56.287 -0.078 0.000 0.929 185 K CB 0.587 33.055 32.500 -0.053 0.000 0.998 185 K HN 0.042 nan 8.250 nan 0.000 0.479 186 P HA -0.020 nan 4.420 nan 0.000 0.269 186 P C 0.579 177.806 177.300 -0.121 0.000 1.215 186 P CA 0.054 63.094 63.100 -0.100 0.000 0.780 186 P CB 0.459 32.101 31.700 -0.097 0.000 0.898 187 L N 2.091 123.234 121.223 -0.133 0.000 2.043 187 L HA -0.195 4.133 4.340 -0.019 0.000 0.212 187 L C 2.218 178.951 176.870 -0.229 0.000 1.075 187 L CA 1.639 56.359 54.840 -0.201 0.000 0.752 187 L CB -0.932 41.016 42.059 -0.185 0.000 0.891 187 L HN 0.295 nan 8.230 nan 0.000 0.432 188 V N -2.898 116.921 119.914 -0.157 0.000 2.759 188 V HA -0.167 3.942 4.120 -0.019 0.000 0.256 188 V C 1.758 177.764 176.094 -0.147 0.000 1.080 188 V CA 1.263 63.476 62.300 -0.144 0.000 1.101 188 V CB -0.602 31.170 31.823 -0.086 0.000 0.698 188 V HN 0.406 nan 8.190 nan 0.000 0.477 189 L N 1.207 122.350 121.223 -0.133 0.000 2.700 189 L HA 0.566 4.895 4.340 -0.019 0.000 0.234 189 L C 1.515 178.318 176.870 -0.113 0.000 1.156 189 L CA 0.521 55.306 54.840 -0.091 0.000 0.946 189 L CB -0.155 41.877 42.059 -0.046 0.000 1.216 189 L HN 0.600 nan 8.230 nan 0.000 0.493 190 G N 0.100 108.745 108.800 -0.258 0.000 2.141 190 G HA2 -0.186 3.763 3.960 -0.019 0.000 0.195 190 G HA3 -0.186 3.763 3.960 -0.019 0.000 0.195 190 G C 0.481 175.314 174.900 -0.111 0.000 1.012 190 G CA -0.266 44.632 45.100 -0.336 0.000 0.696 190 G HN 0.485 nan 8.290 nan 0.000 0.508 191 G N -0.518 108.182 108.800 -0.166 0.000 2.653 191 G HA2 0.596 4.544 3.960 -0.019 0.000 0.265 191 G HA3 0.596 4.544 3.960 -0.019 0.000 0.265 191 G C 0.279 175.120 174.900 -0.099 0.000 1.237 191 G CA 0.753 45.796 45.100 -0.095 0.000 0.946 191 G HN 1.318 nan 8.290 nan 0.000 0.522 192 S N -1.499 114.164 115.700 -0.061 0.000 2.536 192 S HA 0.451 4.910 4.470 -0.019 0.000 0.298 192 S C -0.279 174.298 174.600 -0.038 0.000 1.083 192 S CA -0.851 57.324 58.200 -0.042 0.000 0.995 192 S CB 0.644 63.874 63.200 0.051 0.000 1.058 192 S HN 0.523 nan 8.310 nan 0.000 0.488 193 H N 1.223 120.355 119.070 0.104 0.000 2.757 193 H HA 0.260 4.805 4.556 -0.019 0.000 0.370 193 H C 1.474 176.880 175.328 0.129 0.000 1.172 193 H CA 1.521 57.629 56.048 0.100 0.000 1.426 193 H CB 0.446 30.274 29.762 0.109 0.000 1.438 193 H HN 1.174 nan 8.280 nan 0.000 0.612 194 G N 1.986 110.933 108.800 0.244 0.000 2.137 194 G HA2 -0.308 3.640 3.960 -0.019 0.000 0.237 194 G HA3 -0.308 3.640 3.960 -0.019 0.000 0.237 194 G C 1.331 176.306 174.900 0.126 0.000 1.002 194 G CA 0.556 45.767 45.100 0.185 0.000 0.702 194 G HN 0.605 nan 8.290 nan 0.000 0.515 195 R N 0.020 120.573 120.500 0.088 0.000 2.055 195 R HA 0.135 4.463 4.340 -0.019 0.000 0.226 195 R C 2.318 178.615 176.300 -0.006 0.000 1.135 195 R CA 1.288 57.408 56.100 0.035 0.000 0.959 195 R CB -0.408 29.901 30.300 0.014 0.000 0.854 195 R HN 0.567 nan 8.270 nan 0.000 0.431 196 E N 0.897 121.096 120.200 -0.002 0.000 2.108 196 E HA -0.268 4.071 4.350 -0.019 0.000 0.203 196 E C 1.214 177.755 176.600 -0.099 0.000 1.022 196 E CA 2.171 58.550 56.400 -0.034 0.000 0.823 196 E CB -0.024 29.676 29.700 0.000 0.000 0.744 196 E HN 0.392 nan 8.360 nan 0.000 0.456 197 S N -0.896 114.749 115.700 -0.091 0.000 2.556 197 S HA 0.370 4.829 4.470 -0.019 0.000 0.216 197 S C 1.787 176.253 174.600 -0.223 0.000 0.970 197 S CA 0.266 58.325 58.200 -0.235 0.000 0.912 197 S CB 0.716 63.863 63.200 -0.087 0.000 0.790 197 S HN 0.444 nan 8.310 nan 0.000 0.504 198 A N 2.753 125.512 122.820 -0.102 0.000 1.859 198 A HA -0.145 4.163 4.320 -0.019 0.000 0.218 198 A C 2.377 179.902 177.584 -0.098 0.000 1.209 198 A CA 2.589 54.595 52.037 -0.053 0.000 0.639 198 A CB -1.905 17.083 19.000 -0.021 0.000 0.835 198 A HN 0.538 nan 8.150 nan 0.000 0.450 199 T N 0.195 114.667 114.554 -0.138 0.000 2.622 199 T HA -0.033 4.305 4.350 -0.019 0.000 0.266 199 T C 2.272 176.860 174.700 -0.186 0.000 1.047 199 T CA 2.104 64.122 62.100 -0.135 0.000 1.159 199 T CB -0.751 68.036 68.868 -0.136 0.000 0.863 199 T HN 0.693 nan 8.240 nan 0.000 0.422 200 A N 1.801 124.412 122.820 -0.348 0.000 1.884 200 A HA -0.237 4.072 4.320 -0.019 0.000 0.219 200 A C 2.264 179.654 177.584 -0.324 0.000 1.197 200 A CA 2.094 53.843 52.037 -0.480 0.000 0.637 200 A CB -0.635 17.640 19.000 -1.208 0.000 0.827 200 A HN 0.478 nan 8.150 nan 0.000 0.450 201 K N -1.164 119.047 120.400 -0.314 0.000 2.103 201 K HA -0.129 4.179 4.320 -0.019 0.000 0.207 201 K C 2.118 178.749 176.600 0.052 0.000 1.048 201 K CA 1.093 57.352 56.287 -0.046 0.000 0.930 201 K CB -0.486 32.045 32.500 0.052 0.000 0.716 201 K HN 0.514 nan 8.250 nan 0.000 0.444 202 G N 0.724 109.530 108.800 0.009 0.000 2.422 202 G HA2 -0.210 3.738 3.960 -0.019 0.000 0.218 202 G HA3 -0.210 3.738 3.960 -0.019 0.000 0.218 202 G C 1.532 176.464 174.900 0.054 0.000 1.146 202 G CA 0.678 45.805 45.100 0.044 0.000 0.769 202 G HN 0.099 nan 8.290 nan 0.000 0.547 203 V N 0.972 120.901 119.914 0.026 0.000 2.295 203 V HA -0.187 3.921 4.120 -0.019 0.000 0.246 203 V C 3.152 179.297 176.094 0.084 0.000 1.049 203 V CA 2.368 64.698 62.300 0.049 0.000 1.024 203 V CB -1.028 30.809 31.823 0.023 0.000 0.648 203 V HN 0.384 nan 8.190 nan 0.000 0.447 204 T N 0.455 115.083 114.554 0.123 0.000 2.737 204 T HA -0.181 4.157 4.350 -0.019 0.000 0.269 204 T C 1.768 176.547 174.700 0.131 0.000 1.040 204 T CA 1.902 64.128 62.100 0.210 0.000 1.142 204 T CB -0.341 68.811 68.868 0.473 0.000 0.861 204 T HN 0.381 nan 8.240 nan 0.000 0.456 205 I N 0.517 121.151 120.570 0.106 0.000 2.315 205 I HA -0.152 4.006 4.170 -0.019 0.000 0.248 205 I C 2.567 178.642 176.117 -0.069 0.000 1.117 205 I CA 0.725 62.046 61.300 0.036 0.000 1.404 205 I CB -0.454 37.584 38.000 0.063 0.000 1.071 205 I HN 0.325 nan 8.210 nan 0.000 0.419 206 C N 0.682 119.970 119.300 -0.020 0.000 2.440 206 C HA -0.080 4.369 4.460 -0.019 0.000 0.278 206 C C 2.728 177.623 174.990 -0.157 0.000 1.295 206 C CA 0.395 59.373 59.018 -0.066 0.000 1.738 206 C CB -0.756 27.094 27.740 0.184 0.000 1.987 206 C HN 0.425 nan 8.230 nan 0.000 0.492 207 I N 0.948 121.497 120.570 -0.035 0.000 2.142 207 I HA -0.224 3.934 4.170 -0.019 0.000 0.240 207 I C 2.558 178.622 176.117 -0.088 0.000 1.078 207 I CA 1.605 62.894 61.300 -0.018 0.000 1.343 207 I CB -0.473 37.556 38.000 0.047 0.000 1.046 207 I HN 0.347 nan 8.210 nan 0.000 0.405 208 K N 0.333 120.679 120.400 -0.089 0.000 2.044 208 K HA -0.268 4.041 4.320 -0.019 0.000 0.210 208 K C 2.121 178.591 176.600 -0.218 0.000 1.049 208 K CA 1.816 58.035 56.287 -0.113 0.000 0.927 208 K CB -0.211 32.241 32.500 -0.080 0.000 0.713 208 K HN 0.118 nan 8.250 nan 0.000 0.443 209 E N 0.616 120.588 120.200 -0.381 0.000 2.106 209 E HA -0.114 4.224 4.350 -0.019 0.000 0.192 209 E C 1.747 177.933 176.600 -0.690 0.000 0.984 209 E CA 1.269 57.304 56.400 -0.607 0.000 0.806 209 E CB -0.110 29.018 29.700 -0.953 0.000 0.750 209 E HN 0.327 nan 8.360 nan 0.000 0.458 210 A N 0.658 123.090 122.820 -0.645 0.000 1.902 210 A HA -0.064 4.244 4.320 -0.019 0.000 0.217 210 A C 2.405 179.932 177.584 -0.095 0.000 1.181 210 A CA 1.890 53.824 52.037 -0.172 0.000 0.623 210 A CB -0.976 18.073 19.000 0.083 0.000 0.818 210 A HN 0.348 nan 8.150 nan 0.000 0.443 211 A N 0.150 122.906 122.820 -0.107 0.000 1.873 211 A HA -0.251 4.057 4.320 -0.019 0.000 0.218 211 A C 2.098 179.638 177.584 -0.073 0.000 1.193 211 A CA 2.070 54.070 52.037 -0.062 0.000 0.629 211 A CB -0.610 18.355 19.000 -0.058 0.000 0.826 211 A HN 0.546 nan 8.150 nan 0.000 0.447 212 K N -0.564 119.766 120.400 -0.116 0.000 2.113 212 K HA -0.187 4.121 4.320 -0.019 0.000 0.208 212 K C 1.991 178.534 176.600 -0.096 0.000 1.047 212 K CA 1.579 57.803 56.287 -0.103 0.000 0.928 212 K CB -0.134 32.289 32.500 -0.128 0.000 0.716 212 K HN 0.267 nan 8.250 nan 0.000 0.446 213 K N 0.360 120.676 120.400 -0.140 0.000 2.148 213 K HA -0.052 4.256 4.320 -0.019 0.000 0.204 213 K C 1.682 178.273 176.600 -0.015 0.000 1.050 213 K CA 0.965 57.161 56.287 -0.150 0.000 0.942 213 K CB 0.056 32.315 32.500 -0.403 0.000 0.724 213 K HN 0.041 nan 8.250 nan 0.000 0.446 214 R N 0.092 120.596 120.500 0.005 0.000 2.388 214 R HA 0.094 4.422 4.340 -0.019 0.000 0.247 214 R C 0.387 176.700 176.300 0.022 0.000 0.931 214 R CA 0.317 56.440 56.100 0.040 0.000 1.082 214 R CB -0.255 30.077 30.300 0.054 0.000 1.135 214 R HN 0.389 nan 8.270 nan 0.000 0.525 215 G N 1.869 110.671 108.800 0.003 0.000 2.305 215 G HA2 -0.267 3.681 3.960 -0.019 0.000 0.287 215 G HA3 -0.267 3.681 3.960 -0.019 0.000 0.287 215 G C 0.086 174.986 174.900 -0.000 0.000 1.036 215 G CA 0.120 45.220 45.100 0.000 0.000 0.887 215 G HN 0.336 nan 8.290 nan 0.000 0.505 216 I N 0.801 121.367 120.570 -0.006 0.000 2.330 216 I HA 0.171 4.329 4.170 -0.019 0.000 0.286 216 I C 0.196 176.305 176.117 -0.013 0.000 1.025 216 I CA -0.868 60.430 61.300 -0.003 0.000 1.197 216 I CB 1.024 39.028 38.000 0.005 0.000 1.358 216 I HN 0.024 nan 8.210 nan 0.000 0.467 217 D N 5.921 126.313 120.400 -0.012 0.000 2.493 217 D HA -0.006 4.623 4.640 -0.019 0.000 0.240 217 D C 1.153 177.443 176.300 -0.018 0.000 1.142 217 D CA 0.180 54.169 54.000 -0.019 0.000 0.872 217 D CB 1.264 42.054 40.800 -0.016 0.000 1.173 217 D HN 0.344 nan 8.370 nan 0.000 0.467 218 I N 3.879 124.433 120.570 -0.026 0.000 2.439 218 I HA -0.197 3.961 4.170 -0.019 0.000 0.251 218 I C 2.057 178.159 176.117 -0.025 0.000 1.139 218 I CA 0.940 62.226 61.300 -0.024 0.000 1.438 218 I CB -0.392 37.588 38.000 -0.034 0.000 1.085 218 I HN 0.425 nan 8.210 nan 0.000 0.427 219 K N 0.304 120.685 120.400 -0.032 0.000 2.281 219 K HA -0.119 4.190 4.320 -0.019 0.000 0.203 219 K C 1.661 178.243 176.600 -0.031 0.000 1.046 219 K CA 1.275 57.539 56.287 -0.038 0.000 0.938 219 K CB -0.182 32.294 32.500 -0.039 0.000 0.737 219 K HN 0.433 nan 8.250 nan 0.000 0.458 220 G N -0.140 108.649 108.800 -0.018 0.000 3.443 220 G HA2 0.252 4.201 3.960 -0.019 0.000 0.252 220 G HA3 0.252 4.201 3.960 -0.019 0.000 0.252 220 G C -0.032 174.868 174.900 0.001 0.000 1.015 220 G CA -0.078 45.015 45.100 -0.011 0.000 0.891 220 G HN 0.236 nan 8.290 nan 0.000 0.510 221 A N 1.420 124.242 122.820 0.004 0.000 2.566 221 A HA 0.378 4.687 4.320 -0.019 0.000 0.245 221 A C 0.578 178.178 177.584 0.028 0.000 1.056 221 A CA -0.013 52.033 52.037 0.016 0.000 0.757 221 A CB -0.009 19.000 19.000 0.015 0.000 0.979 221 A HN 0.390 nan 8.150 nan 0.000 0.508 222 R N 2.231 122.753 120.500 0.037 0.000 2.288 222 R HA 0.326 4.654 4.340 -0.019 0.000 0.330 222 R C -0.918 175.419 176.300 0.062 0.000 1.069 222 R CA -0.222 55.908 56.100 0.050 0.000 0.941 222 R CB 0.373 30.710 30.300 0.062 0.000 0.998 222 R HN 0.439 nan 8.270 nan 0.000 0.452 223 V N 4.060 124.014 119.914 0.067 0.000 2.513 223 V HA 0.338 4.447 4.120 -0.019 0.000 0.299 223 V C 0.020 176.167 176.094 0.089 0.000 1.035 223 V CA -0.847 61.500 62.300 0.077 0.000 0.889 223 V CB 2.128 34.001 31.823 0.083 0.000 0.988 223 V HN 0.412 nan 8.190 nan 0.000 0.440 224 V N 5.120 125.088 119.914 0.091 0.000 2.407 224 V HA 0.435 4.543 4.120 -0.019 0.000 0.291 224 V C -0.377 175.775 176.094 0.098 0.000 1.018 224 V CA -0.527 61.830 62.300 0.096 0.000 0.842 224 V CB 1.966 33.844 31.823 0.092 0.000 0.996 224 V HN 0.627 nan 8.190 nan 0.000 0.426 225 V N 5.151 125.134 119.914 0.114 0.000 2.334 225 V HA 0.379 4.488 4.120 -0.019 0.000 0.281 225 V C 0.115 176.286 176.094 0.129 0.000 1.016 225 V CA -0.491 61.886 62.300 0.128 0.000 0.832 225 V CB 1.401 33.326 31.823 0.170 0.000 0.999 225 V HN 0.927 nan 8.190 nan 0.000 0.439 226 Q N 3.366 123.226 119.800 0.100 0.000 2.286 226 Q HA 0.536 4.865 4.340 -0.019 0.000 0.257 226 Q C 0.399 176.459 176.000 0.102 0.000 0.941 226 Q CA 0.549 56.407 55.803 0.091 0.000 0.912 226 Q CB 1.296 30.070 28.738 0.061 0.000 1.192 226 Q HN 1.180 nan 8.270 nan 0.000 0.410 227 G N 3.659 112.532 108.800 0.122 0.000 3.421 227 G HA2 -0.254 3.694 3.960 -0.019 0.000 0.656 227 G HA3 -0.254 3.694 3.960 -0.019 0.000 0.656 227 G C -0.882 174.139 174.900 0.201 0.000 1.007 227 G CA -0.436 44.742 45.100 0.129 0.000 0.811 227 G HN 0.640 nan 8.290 nan 0.000 0.433 228 F N 4.132 124.108 119.950 0.044 0.000 2.925 228 F HA 0.494 5.010 4.527 -0.019 0.000 0.302 228 F C 1.471 177.296 175.800 0.042 0.000 1.189 228 F CA 0.165 58.190 58.000 0.042 0.000 1.346 228 F CB -0.008 39.015 39.000 0.039 0.000 0.954 228 F HN 0.635 nan 8.300 nan 0.000 0.506 229 G N 0.675 109.477 108.800 0.003 0.000 2.751 229 G HA2 -0.146 3.802 3.960 -0.019 0.000 0.187 229 G HA3 -0.146 3.802 3.960 -0.019 0.000 0.187 229 G C 1.177 176.009 174.900 -0.113 0.000 1.733 229 G CA 0.473 45.556 45.100 -0.029 0.000 0.898 229 G HN 0.344 nan 8.290 nan 0.000 0.408 230 N N -0.613 118.039 118.700 -0.080 0.000 2.591 230 N HA 0.087 4.816 4.740 -0.019 0.000 0.200 230 N C 2.289 177.752 175.510 -0.078 0.000 1.040 230 N CA 0.669 53.669 53.050 -0.082 0.000 0.911 230 N CB 0.412 38.864 38.487 -0.058 0.000 1.259 230 N HN 0.275 nan 8.380 nan 0.000 0.438 231 A N 0.485 123.261 122.820 -0.073 0.000 1.975 231 A HA 0.191 4.499 4.320 -0.019 0.000 0.215 231 A C 2.101 179.674 177.584 -0.018 0.000 1.170 231 A CA 1.503 53.496 52.037 -0.073 0.000 0.656 231 A CB -0.930 18.017 19.000 -0.088 0.000 0.821 231 A HN 0.391 nan 8.150 nan 0.000 0.449 232 G N 0.588 109.371 108.800 -0.029 0.000 2.453 232 G HA2 -0.239 3.709 3.960 -0.019 0.000 0.215 232 G HA3 -0.239 3.709 3.960 -0.019 0.000 0.215 232 G C 2.036 176.898 174.900 -0.064 0.000 1.201 232 G CA 2.032 47.136 45.100 0.005 0.000 0.784 232 G HN 0.847 nan 8.290 nan 0.000 0.545 233 S N -0.128 115.359 115.700 -0.356 0.000 2.365 233 S HA -0.301 4.158 4.470 -0.019 0.000 0.225 233 S C 2.179 176.643 174.600 -0.226 0.000 1.039 233 S CA 1.802 59.563 58.200 -0.731 0.000 1.033 233 S CB -0.885 61.749 63.200 -0.942 0.000 0.887 233 S HN 0.528 nan 8.310 nan 0.000 0.447 234 Y N 2.290 122.458 120.300 -0.219 0.000 2.128 234 Y HA -0.069 4.469 4.550 -0.019 0.000 0.284 234 Y C 2.195 178.039 175.900 -0.093 0.000 1.154 234 Y CA 1.786 59.793 58.100 -0.156 0.000 1.149 234 Y CB -0.383 37.954 38.460 -0.205 0.000 0.976 234 Y HN 0.220 nan 8.280 nan 0.000 0.505 235 L N -0.289 121.057 121.223 0.205 0.000 2.083 235 L HA -0.250 4.078 4.340 -0.019 0.000 0.209 235 L C 2.789 179.765 176.870 0.176 0.000 1.083 235 L CA 1.088 56.045 54.840 0.196 0.000 0.752 235 L CB -0.924 41.226 42.059 0.151 0.000 0.899 235 L HN 0.368 nan 8.230 nan 0.000 0.433 236 A N 0.601 123.513 122.820 0.153 0.000 1.877 236 A HA -0.267 4.042 4.320 -0.019 0.000 0.216 236 A C 2.321 180.013 177.584 0.180 0.000 1.186 236 A CA 2.075 54.231 52.037 0.199 0.000 0.620 236 A CB -0.443 18.760 19.000 0.337 0.000 0.822 236 A HN 0.338 nan 8.150 nan 0.000 0.443 237 K N -1.408 119.058 120.400 0.111 0.000 2.147 237 K HA -0.122 4.187 4.320 -0.019 0.000 0.205 237 K C 1.504 178.205 176.600 0.170 0.000 1.049 237 K CA 1.598 57.948 56.287 0.105 0.000 0.936 237 K CB -0.484 32.005 32.500 -0.019 0.000 0.722 237 K HN 0.279 nan 8.250 nan 0.000 0.446 238 F N 0.449 120.336 119.950 -0.106 0.000 2.206 238 F HA -0.044 4.472 4.527 -0.019 0.000 0.298 238 F C 1.963 177.764 175.800 0.000 0.000 1.090 238 F CA 1.008 58.963 58.000 -0.075 0.000 1.323 238 F CB -0.149 38.829 39.000 -0.037 0.000 1.028 238 F HN 0.037 nan 8.300 nan 0.000 0.492 239 M N -1.209 118.507 119.600 0.193 0.000 2.160 239 M HA -0.172 4.297 4.480 -0.019 0.000 0.264 239 M C 2.387 178.737 176.300 0.084 0.000 1.073 239 M CA 1.491 56.860 55.300 0.114 0.000 1.142 239 M CB -1.854 30.824 32.600 0.131 0.000 1.358 239 M HN 0.224 nan 8.290 nan 0.000 0.422 240 H N 0.443 119.533 119.070 0.033 0.000 2.422 240 H HA -0.159 4.385 4.556 -0.019 0.000 0.298 240 H C 0.781 176.097 175.328 -0.020 0.000 1.098 240 H CA 1.737 57.792 56.048 0.011 0.000 1.315 240 H CB 0.261 30.040 29.762 0.028 0.000 1.382 240 H HN 0.269 nan 8.280 nan 0.000 0.523 241 D N 0.099 120.469 120.400 -0.050 0.000 2.234 241 D HA 0.018 4.647 4.640 -0.019 0.000 0.205 241 D C 1.885 178.079 176.300 -0.177 0.000 0.962 241 D CA 0.910 54.825 54.000 -0.142 0.000 0.855 241 D CB -0.132 40.596 40.800 -0.118 0.000 0.951 241 D HN 0.428 nan 8.370 nan 0.000 0.500 242 A N -0.382 122.348 122.820 -0.150 0.000 2.238 242 A HA 0.449 4.758 4.320 -0.019 0.000 0.208 242 A C 1.722 179.240 177.584 -0.111 0.000 1.177 242 A CA 0.915 52.869 52.037 -0.138 0.000 0.804 242 A CB -0.227 18.704 19.000 -0.115 0.000 0.823 242 A HN 0.221 nan 8.150 nan 0.000 0.482 243 G N -2.034 106.686 108.800 -0.133 0.000 2.141 243 G HA2 0.118 4.066 3.960 -0.019 0.000 0.231 243 G HA3 0.118 4.066 3.960 -0.019 0.000 0.231 243 G C 0.351 175.206 174.900 -0.074 0.000 0.984 243 G CA 0.227 45.251 45.100 -0.126 0.000 0.660 243 G HN 1.528 nan 8.290 nan 0.000 0.525 244 A N 0.008 122.805 122.820 -0.039 0.000 2.340 244 A HA 0.659 4.967 4.320 -0.019 0.000 0.268 244 A C 0.649 178.251 177.584 0.030 0.000 1.100 244 A CA -0.045 51.995 52.037 0.004 0.000 0.803 244 A CB 0.407 19.426 19.000 0.031 0.000 1.043 244 A HN 0.345 nan 8.150 nan 0.000 0.488 245 K N 2.015 122.433 120.400 0.030 0.000 2.167 245 K HA 0.229 4.537 4.320 -0.019 0.000 0.275 245 K C -0.655 175.977 176.600 0.053 0.000 1.103 245 K CA -0.154 56.157 56.287 0.039 0.000 0.963 245 K CB 0.297 32.803 32.500 0.010 0.000 1.243 245 K HN 0.441 nan 8.250 nan 0.000 0.407 246 V N 4.411 124.378 119.914 0.088 0.000 2.304 246 V HA -0.074 4.034 4.120 -0.019 0.000 0.239 246 V C 1.325 177.435 176.094 0.026 0.000 1.201 246 V CA 0.342 62.689 62.300 0.077 0.000 1.254 246 V CB 0.213 32.098 31.823 0.103 0.000 1.335 246 V HN 0.566 nan 8.190 nan 0.000 0.491 247 V N 3.777 123.703 119.914 0.019 0.000 3.444 247 V HA 0.334 4.443 4.120 -0.019 0.000 0.271 247 V C 1.057 177.149 176.094 -0.003 0.000 1.188 247 V CA 1.443 63.714 62.300 -0.049 0.000 1.168 247 V CB -0.268 31.544 31.823 -0.018 0.000 0.810 247 V HN 0.855 nan 8.190 nan 0.000 0.500 248 G N 0.128 108.961 108.800 0.055 0.000 2.752 248 G HA2 0.560 4.509 3.960 -0.019 0.000 0.298 248 G HA3 0.560 4.509 3.960 -0.019 0.000 0.298 248 G C -1.288 173.644 174.900 0.053 0.000 1.434 248 G CA -0.161 44.989 45.100 0.084 0.000 1.004 248 G HN 0.518 nan 8.290 nan 0.000 0.560 249 I N -1.004 119.568 120.570 0.002 0.000 3.174 249 I HA 0.968 5.127 4.170 -0.019 0.000 0.313 249 I C -0.433 175.684 176.117 -0.000 0.000 1.155 249 I CA -1.234 60.066 61.300 0.001 0.000 0.977 249 I CB 2.619 40.515 38.000 -0.173 0.000 1.248 249 I HN 0.797 nan 8.210 nan 0.000 0.453 250 S N 0.900 116.639 115.700 0.065 0.000 2.533 250 S HA 0.586 5.044 4.470 -0.019 0.000 0.271 250 S C -1.168 173.519 174.600 0.146 0.000 1.143 250 S CA -0.589 57.656 58.200 0.074 0.000 0.891 250 S CB 1.998 65.240 63.200 0.070 0.000 1.105 250 S HN 0.858 nan 8.310 nan 0.000 0.468 251 D N 2.710 123.200 120.400 0.150 0.000 2.871 251 D HA 0.639 5.267 4.640 -0.019 0.000 0.223 251 D C 1.326 177.714 176.300 0.148 0.000 1.225 251 D CA 0.108 54.221 54.000 0.188 0.000 1.188 251 D CB -0.573 40.365 40.800 0.229 0.000 1.105 251 D HN 0.759 nan 8.370 nan 0.000 0.444 252 A N -1.954 120.985 122.820 0.199 0.000 2.303 252 A HA 0.198 4.506 4.320 -0.019 0.000 0.217 252 A C 0.066 177.580 177.584 -0.116 0.000 1.205 252 A CA -0.044 52.018 52.037 0.043 0.000 0.875 252 A CB -0.354 18.649 19.000 0.004 0.000 0.910 252 A HN 0.406 nan 8.150 nan 0.000 0.501 253 Y N -0.090 120.227 120.300 0.028 0.000 2.699 253 Y HA 0.477 5.015 4.550 -0.019 0.000 0.282 253 Y C 1.146 177.055 175.900 0.014 0.000 1.058 253 Y CA -0.115 57.997 58.100 0.020 0.000 1.194 253 Y CB 0.297 38.768 38.460 0.019 0.000 1.193 253 Y HN 0.459 nan 8.280 nan 0.000 0.562 254 G N -0.481 108.383 108.800 0.107 0.000 2.466 254 G HA2 0.290 4.239 3.960 -0.019 0.000 0.316 254 G HA3 0.290 4.239 3.960 -0.019 0.000 0.316 254 G C -0.379 174.558 174.900 0.062 0.000 1.270 254 G CA -0.554 44.588 45.100 0.070 0.000 0.982 254 G HN 0.663 nan 8.290 nan 0.000 0.506 255 G N -1.645 107.181 108.800 0.044 0.000 2.672 255 G HA2 0.763 4.711 3.960 -0.019 0.000 0.292 255 G HA3 0.763 4.711 3.960 -0.019 0.000 0.292 255 G C -1.590 173.326 174.900 0.028 0.000 1.375 255 G CA -0.733 44.387 45.100 0.033 0.000 0.890 255 G HN 0.942 nan 8.290 nan 0.000 0.476 256 L N 0.494 121.720 121.223 0.005 0.000 2.317 256 L HA 0.600 4.929 4.340 -0.019 0.000 0.281 256 L C -0.742 176.180 176.870 0.087 0.000 1.024 256 L CA -0.941 53.905 54.840 0.010 0.000 0.810 256 L CB 1.482 43.496 42.059 -0.075 0.000 1.240 256 L HN 0.580 nan 8.230 nan 0.000 0.427 257 Y N 2.448 122.729 120.300 -0.032 0.000 2.462 257 Y HA 0.650 5.189 4.550 -0.019 0.000 0.346 257 Y C -1.276 174.612 175.900 -0.019 0.000 0.976 257 Y CA -0.974 57.114 58.100 -0.020 0.000 1.044 257 Y CB 1.799 40.254 38.460 -0.008 0.000 1.230 257 Y HN 0.644 nan 8.280 nan 0.000 0.455 258 D N 7.414 127.334 120.400 -0.799 0.000 2.333 258 D HA 0.263 4.891 4.640 -0.019 0.000 0.225 258 D C -2.580 173.328 176.300 -0.653 0.000 1.345 258 D CA -1.731 51.911 54.000 -0.597 0.000 0.971 258 D CB 2.051 42.694 40.800 -0.260 0.000 1.451 258 D HN 0.267 nan 8.370 nan 0.000 0.561 259 P HA -0.143 nan 4.420 nan 0.000 0.216 259 P C 1.022 178.216 177.300 -0.177 0.000 1.150 259 P CA 1.032 63.917 63.100 -0.358 0.000 0.843 259 P CB 0.424 32.040 31.700 -0.140 0.000 0.787 260 E N -0.789 119.320 120.200 -0.151 0.000 2.268 260 E HA 0.069 4.407 4.350 -0.019 0.000 0.195 260 E C 1.160 177.721 176.600 -0.065 0.000 0.995 260 E CA 1.103 57.454 56.400 -0.082 0.000 0.836 260 E CB -0.545 29.116 29.700 -0.065 0.000 0.763 260 E HN 0.245 nan 8.360 nan 0.000 0.491 261 G N 0.775 109.517 108.800 -0.097 0.000 3.226 261 G HA2 -0.139 3.809 3.960 -0.019 0.000 0.685 261 G HA3 -0.139 3.809 3.960 -0.019 0.000 0.685 261 G C -0.736 174.138 174.900 -0.045 0.000 1.207 261 G CA -0.745 44.328 45.100 -0.045 0.000 0.877 261 G HN 0.060 nan 8.290 nan 0.000 0.585 262 L N 2.493 123.677 121.223 -0.065 0.000 2.360 262 L HA 0.269 4.598 4.340 -0.019 0.000 0.276 262 L C 0.492 177.276 176.870 -0.143 0.000 1.121 262 L CA -0.755 54.023 54.840 -0.102 0.000 0.845 262 L CB 0.781 42.762 42.059 -0.130 0.000 1.143 262 L HN 0.742 nan 8.230 nan 0.000 0.452 263 D N 4.602 124.910 120.400 -0.154 0.000 2.398 263 D HA -0.026 4.602 4.640 -0.019 0.000 0.250 263 D C 1.099 177.168 176.300 -0.385 0.000 1.287 263 D CA -0.409 53.418 54.000 -0.288 0.000 0.992 263 D CB 0.644 41.393 40.800 -0.085 0.000 1.071 263 D HN 0.252 nan 8.370 nan 0.000 0.514 264 I N 0.737 120.930 120.570 -0.627 0.000 2.800 264 I HA -0.155 4.004 4.170 -0.019 0.000 0.266 264 I C 0.828 176.874 176.117 -0.119 0.000 1.249 264 I CA 0.577 61.719 61.300 -0.264 0.000 1.458 264 I CB -0.937 36.980 38.000 -0.139 0.000 1.093 264 I HN 0.323 nan 8.210 nan 0.000 0.466 296 D N 0.430 120.864 120.400 0.056 0.000 2.259 296 D HA 0.262 4.891 4.640 -0.019 0.000 0.216 296 D C 0.265 176.595 176.300 0.051 0.000 0.961 296 D CA 1.343 55.372 54.000 0.048 0.000 0.878 296 D CB 0.348 41.172 40.800 0.040 0.000 1.009 296 D HN 0.654 nan 8.370 nan 0.000 0.490 297 I N 1.610 122.214 120.570 0.056 0.000 2.439 297 I HA 0.186 4.344 4.170 -0.019 0.000 0.285 297 I C -1.131 175.024 176.117 0.065 0.000 1.021 297 I CA -0.895 60.441 61.300 0.059 0.000 1.091 297 I CB 2.568 40.602 38.000 0.057 0.000 1.242 297 I HN -0.200 nan 8.210 nan 0.000 0.439 298 L N 8.712 129.972 121.223 0.062 0.000 2.265 298 L HA 0.514 4.842 4.340 -0.019 0.000 0.289 298 L C -0.658 176.249 176.870 0.061 0.000 1.033 298 L CA -0.266 54.610 54.840 0.060 0.000 0.814 298 L CB 1.414 43.502 42.059 0.049 0.000 1.203 298 L HN 0.338 nan 8.230 nan 0.000 0.423 299 V N 7.346 127.300 119.914 0.068 0.000 2.257 299 V HA 0.356 4.464 4.120 -0.019 0.000 0.269 299 V C -2.159 173.970 176.094 0.059 0.000 1.040 299 V CA -1.420 60.920 62.300 0.066 0.000 0.813 299 V CB 0.763 32.633 31.823 0.078 0.000 1.065 299 V HN 0.699 nan 8.190 nan 0.000 0.457 300 P HA 0.222 nan 4.420 nan 0.000 0.268 300 P C 0.248 177.566 177.300 0.031 0.000 1.282 300 P CA 0.251 63.373 63.100 0.036 0.000 0.880 300 P CB 0.720 32.435 31.700 0.025 0.000 0.971 301 A N 2.870 125.713 122.820 0.038 0.000 2.827 301 A HA 0.635 4.944 4.320 -0.019 0.000 0.300 301 A C 0.859 178.455 177.584 0.020 0.000 1.237 301 A CA 0.228 52.281 52.037 0.027 0.000 0.964 301 A CB -0.211 18.811 19.000 0.037 0.000 1.143 301 A HN 0.457 nan 8.150 nan 0.000 0.554 302 A N 0.217 123.046 122.820 0.016 0.000 2.751 302 A HA 0.823 5.132 4.320 -0.019 0.000 0.201 302 A C 0.375 177.958 177.584 -0.003 0.000 1.619 302 A CA 0.293 52.338 52.037 0.013 0.000 1.607 302 A CB -0.204 18.809 19.000 0.023 0.000 1.580 302 A HN 0.806 nan 8.150 nan 0.000 0.499 303 I N -1.319 119.249 120.570 -0.003 0.000 3.205 303 I HA 0.582 4.741 4.170 -0.019 0.000 0.310 303 I C -0.222 175.888 176.117 -0.013 0.000 1.089 303 I CA -0.833 60.460 61.300 -0.012 0.000 1.023 303 I CB 1.424 39.417 38.000 -0.011 0.000 1.269 303 I HN 0.743 nan 8.210 nan 0.000 0.512 304 E N 0.807 120.996 120.200 -0.018 0.000 2.373 304 E HA 0.245 4.583 4.350 -0.019 0.000 0.263 304 E C -0.803 175.791 176.600 -0.010 0.000 1.073 304 E CA -0.462 55.928 56.400 -0.016 0.000 0.894 304 E CB 0.301 29.988 29.700 -0.021 0.000 1.008 304 E HN 0.801 nan 8.360 nan 0.000 0.420 305 N N 1.346 120.042 118.700 -0.007 0.000 2.780 305 N HA -0.171 4.558 4.740 -0.019 0.000 0.247 305 N C 0.171 175.679 175.510 -0.003 0.000 1.076 305 N CA 0.192 53.239 53.050 -0.004 0.000 0.688 305 N CB -0.524 37.961 38.487 -0.003 0.000 0.957 305 N HN 0.530 nan 8.380 nan 0.000 0.551 306 Q N 0.018 119.817 119.800 -0.002 0.000 2.204 306 Q HA 0.208 4.537 4.340 -0.019 0.000 0.198 306 Q C 0.757 176.756 176.000 -0.001 0.000 0.946 306 Q CA 0.896 56.699 55.803 -0.000 0.000 0.859 306 Q CB 0.546 29.286 28.738 0.004 0.000 0.946 306 Q HN 0.603 nan 8.270 nan 0.000 0.474 307 I N 2.674 123.242 120.570 -0.004 0.000 2.310 307 I HA 0.136 4.294 4.170 -0.019 0.000 0.287 307 I C -0.027 176.081 176.117 -0.015 0.000 1.073 307 I CA -0.293 61.001 61.300 -0.010 0.000 1.216 307 I CB 0.752 38.745 38.000 -0.012 0.000 1.415 307 I HN -0.035 nan 8.210 nan 0.000 0.480 308 T N 0.059 114.605 114.554 -0.014 0.000 2.942 308 T HA 0.235 4.573 4.350 -0.019 0.000 0.289 308 T C 0.950 175.641 174.700 -0.017 0.000 1.044 308 T CA -0.762 61.332 62.100 -0.011 0.000 1.023 308 T CB 2.220 71.088 68.868 0.000 0.000 1.123 308 T HN 0.600 nan 8.240 nan 0.000 0.512 309 E N 0.239 120.435 120.200 -0.008 0.000 2.233 309 E HA -0.302 4.036 4.350 -0.019 0.000 0.199 309 E C 1.526 178.155 176.600 0.048 0.000 1.004 309 E CA 1.693 58.097 56.400 0.007 0.000 0.819 309 E CB -0.034 29.684 29.700 0.029 0.000 0.738 309 E HN 0.850 nan 8.360 nan 0.000 0.478 310 E N 0.134 120.356 120.200 0.036 0.000 2.347 310 E HA -0.133 4.205 4.350 -0.019 0.000 0.196 310 E C 1.014 177.645 176.600 0.053 0.000 1.008 310 E CA 1.216 57.644 56.400 0.046 0.000 0.852 310 E CB 0.166 29.882 29.700 0.027 0.000 0.783 310 E HN 0.372 nan 8.360 nan 0.000 0.505 311 N N -1.435 117.287 118.700 0.036 0.000 2.036 311 N HA 0.097 4.825 4.740 -0.019 0.000 0.228 311 N C 0.980 176.493 175.510 0.007 0.000 1.368 311 N CA 0.536 53.605 53.050 0.032 0.000 0.846 311 N CB -0.081 38.415 38.487 0.016 0.000 1.145 311 N HN 0.053 nan 8.380 nan 0.000 0.502 312 A N 0.965 123.755 122.820 -0.050 0.000 1.933 312 A HA -0.134 4.174 4.320 -0.019 0.000 0.218 312 A C 1.459 178.939 177.584 -0.173 0.000 1.175 312 A CA 1.446 53.395 52.037 -0.146 0.000 0.628 312 A CB -1.094 17.759 19.000 -0.245 0.000 0.814 312 A HN 0.495 nan 8.150 nan 0.000 0.444 313 H N -0.365 118.708 119.070 0.005 0.000 2.546 313 H HA 0.025 4.569 4.556 -0.019 0.000 0.277 313 H C 1.439 176.769 175.328 0.004 0.000 1.004 313 H CA 1.003 57.054 56.048 0.005 0.000 1.231 313 H CB 0.032 29.797 29.762 0.004 0.000 1.382 313 H HN 0.452 nan 8.280 nan 0.000 0.580 314 N N 0.275 119.029 118.700 0.089 0.000 2.416 314 N HA -0.019 4.709 4.740 -0.019 0.000 0.177 314 N C 0.055 175.582 175.510 0.028 0.000 1.036 314 N CA 0.253 53.334 53.050 0.052 0.000 0.901 314 N CB 0.264 38.773 38.487 0.036 0.000 0.976 314 N HN 0.228 nan 8.380 nan 0.000 0.444 315 I N 2.044 122.624 120.570 0.017 0.000 2.664 315 I HA -0.042 4.117 4.170 -0.019 0.000 0.284 315 I C 1.324 177.453 176.117 0.019 0.000 1.154 315 I CA 0.327 61.634 61.300 0.012 0.000 1.402 315 I CB 0.375 38.377 38.000 0.003 0.000 1.395 315 I HN 0.055 nan 8.210 nan 0.000 0.545 316 R N 4.348 124.859 120.500 0.019 0.000 2.200 316 R HA 0.138 4.466 4.340 -0.019 0.000 0.208 316 R C 0.833 177.152 176.300 0.031 0.000 1.033 316 R CA 0.207 56.322 56.100 0.024 0.000 1.000 316 R CB -0.092 30.220 30.300 0.019 0.000 0.906 316 R HN 0.709 nan 8.270 nan 0.000 0.462 317 A N 1.897 124.737 122.820 0.033 0.000 2.520 317 A HA 0.031 4.340 4.320 -0.019 0.000 0.235 317 A C 1.017 178.625 177.584 0.040 0.000 1.065 317 A CA 0.140 52.201 52.037 0.040 0.000 0.764 317 A CB 0.505 19.530 19.000 0.043 0.000 1.002 317 A HN 0.012 nan 8.150 nan 0.000 0.502 318 K N 0.611 121.038 120.400 0.045 0.000 2.262 318 K HA 0.243 4.552 4.320 -0.019 0.000 0.200 318 K C -0.044 176.591 176.600 0.058 0.000 1.049 318 K CA 0.963 57.279 56.287 0.048 0.000 0.979 318 K CB 0.058 32.587 32.500 0.047 0.000 0.773 318 K HN 0.720 nan 8.250 nan 0.000 0.474 319 I N 1.121 121.727 120.570 0.060 0.000 2.533 319 I HA 0.176 4.334 4.170 -0.019 0.000 0.290 319 I C -0.981 175.177 176.117 0.067 0.000 1.056 319 I CA -0.935 60.410 61.300 0.074 0.000 1.057 319 I CB 2.639 40.688 38.000 0.081 0.000 1.240 319 I HN -0.390 nan 8.210 nan 0.000 0.423 320 V N 6.994 126.948 119.914 0.068 0.000 2.350 320 V HA 0.340 4.448 4.120 -0.019 0.000 0.285 320 V C -0.233 175.903 176.094 0.070 0.000 1.014 320 V CA -0.638 61.697 62.300 0.058 0.000 0.831 320 V CB 1.854 33.700 31.823 0.039 0.000 1.000 320 V HN 0.389 nan 8.190 nan 0.000 0.433 321 V N 5.029 124.988 119.914 0.074 0.000 2.328 321 V HA 0.323 4.431 4.120 -0.019 0.000 0.278 321 V C 0.320 176.450 176.094 0.060 0.000 1.021 321 V CA -0.735 61.615 62.300 0.083 0.000 0.838 321 V CB 1.298 33.179 31.823 0.098 0.000 0.999 321 V HN 0.893 nan 8.190 nan 0.000 0.447 322 E N 3.431 123.660 120.200 0.047 0.000 2.324 322 E HA 0.373 4.711 4.350 -0.019 0.000 0.271 322 E C 0.477 177.091 176.600 0.023 0.000 1.028 322 E CA 0.086 56.502 56.400 0.027 0.000 0.890 322 E CB 1.172 30.879 29.700 0.012 0.000 1.004 322 E HN 0.772 nan 8.360 nan 0.000 0.431 323 A N 2.492 125.321 122.820 0.015 0.000 2.594 323 A HA 0.555 4.864 4.320 -0.019 0.000 0.287 323 A C 0.116 177.690 177.584 -0.017 0.000 1.227 323 A CA 0.225 52.264 52.037 0.002 0.000 0.952 323 A CB 0.459 19.466 19.000 0.012 0.000 1.161 323 A HN 0.569 nan 8.150 nan 0.000 0.524 324 A N 0.340 123.147 122.820 -0.020 0.000 2.568 324 A HA 0.618 4.926 4.320 -0.019 0.000 0.291 324 A C -1.268 176.288 177.584 -0.048 0.000 1.159 324 A CA -0.660 51.355 52.037 -0.036 0.000 0.679 324 A CB 0.446 19.430 19.000 -0.026 0.000 1.285 324 A HN 0.413 nan 8.150 nan 0.000 0.428 325 N N 0.436 119.098 118.700 -0.064 0.000 2.444 325 N HA 0.418 5.147 4.740 -0.019 0.000 0.271 325 N C 0.648 176.122 175.510 -0.060 0.000 1.069 325 N CA 0.390 53.389 53.050 -0.084 0.000 0.965 325 N CB 0.869 39.286 38.487 -0.117 0.000 1.092 325 N HN 2.054 nan 8.380 nan 0.000 0.476 326 G N 2.775 111.544 108.800 -0.052 0.000 2.421 326 G HA2 -0.200 3.749 3.960 -0.019 0.000 0.300 326 G HA3 -0.200 3.749 3.960 -0.019 0.000 0.300 326 G C -1.642 173.248 174.900 -0.016 0.000 0.974 326 G CA -0.014 45.071 45.100 -0.026 0.000 1.062 326 G HN 0.623 nan 8.290 nan 0.000 0.514 327 P HA 0.046 nan 4.420 nan 0.000 0.223 327 P C 1.128 178.426 177.300 -0.003 0.000 1.151 327 P CA 1.928 65.024 63.100 -0.007 0.000 0.787 327 P CB 0.460 32.159 31.700 -0.002 0.000 0.788 328 T N -2.135 112.418 114.554 -0.002 0.000 2.809 328 T HA 0.436 4.774 4.350 -0.019 0.000 0.284 328 T C 0.232 174.933 174.700 0.003 0.000 0.992 328 T CA -0.570 61.528 62.100 -0.002 0.000 0.957 328 T CB 0.679 69.543 68.868 -0.005 0.000 0.942 328 T HN -0.035 nan 8.240 nan 0.000 0.439 329 T N 2.739 117.294 114.554 0.001 0.000 2.616 329 T HA 0.153 4.491 4.350 -0.019 0.000 0.327 329 T C 1.553 176.260 174.700 0.012 0.000 1.049 329 T CA -0.307 61.798 62.100 0.008 0.000 1.022 329 T CB 0.087 68.958 68.868 0.005 0.000 1.009 329 T HN 0.441 nan 8.240 nan 0.000 0.535 330 L N 0.657 121.892 121.223 0.021 0.000 2.027 330 L HA 0.055 4.384 4.340 -0.019 0.000 0.206 330 L C 2.871 179.747 176.870 0.010 0.000 1.074 330 L CA 1.719 56.574 54.840 0.025 0.000 0.745 330 L CB -1.214 40.867 42.059 0.036 0.000 0.898 330 L HN 0.755 nan 8.230 nan 0.000 0.433 331 E N 0.318 120.521 120.200 0.005 0.000 2.023 331 E HA -0.179 4.160 4.350 -0.019 0.000 0.196 331 E C 2.362 178.944 176.600 -0.029 0.000 1.003 331 E CA 1.325 57.722 56.400 -0.005 0.000 0.809 331 E CB -0.897 28.803 29.700 0.001 0.000 0.755 331 E HN 0.459 nan 8.360 nan 0.000 0.449 332 G N 0.500 109.279 108.800 -0.034 0.000 2.505 332 G HA2 -0.350 3.598 3.960 -0.019 0.000 0.220 332 G HA3 -0.350 3.598 3.960 -0.019 0.000 0.220 332 G C 1.648 176.516 174.900 -0.052 0.000 1.145 332 G CA 1.693 46.758 45.100 -0.057 0.000 0.761 332 G HN 0.250 nan 8.290 nan 0.000 0.571 333 T N 0.571 115.108 114.554 -0.028 0.000 2.746 333 T HA -0.112 4.227 4.350 -0.019 0.000 0.267 333 T C 2.238 176.920 174.700 -0.030 0.000 1.039 333 T CA 1.730 63.815 62.100 -0.024 0.000 1.142 333 T CB -0.142 68.720 68.868 -0.011 0.000 0.866 333 T HN 0.521 nan 8.240 nan 0.000 0.444 334 K N 1.248 121.633 120.400 -0.025 0.000 1.985 334 K HA -0.072 4.237 4.320 -0.019 0.000 0.210 334 K C 2.127 178.704 176.600 -0.039 0.000 1.047 334 K CA 1.279 57.552 56.287 -0.023 0.000 0.932 334 K CB -0.542 31.952 32.500 -0.009 0.000 0.716 334 K HN 0.112 nan 8.250 nan 0.000 0.439 335 I N 1.648 122.174 120.570 -0.074 0.000 2.113 335 I HA -0.314 3.844 4.170 -0.019 0.000 0.242 335 I C 2.386 178.438 176.117 -0.109 0.000 1.064 335 I CA 1.627 62.842 61.300 -0.142 0.000 1.320 335 I CB -1.305 36.491 38.000 -0.341 0.000 1.028 335 I HN 0.284 nan 8.210 nan 0.000 0.406 336 L N 0.060 121.228 121.223 -0.092 0.000 2.127 336 L HA -0.238 4.091 4.340 -0.019 0.000 0.211 336 L C 2.765 179.619 176.870 -0.027 0.000 1.089 336 L CA 1.513 56.322 54.840 -0.052 0.000 0.757 336 L CB -0.641 41.397 42.059 -0.036 0.000 0.899 336 L HN 0.290 nan 8.230 nan 0.000 0.434 337 S N -0.305 115.378 115.700 -0.028 0.000 2.355 337 S HA -0.175 4.284 4.470 -0.019 0.000 0.222 337 S C 1.601 176.194 174.600 -0.011 0.000 1.031 337 S CA 1.412 59.599 58.200 -0.021 0.000 0.993 337 S CB -0.126 63.059 63.200 -0.025 0.000 0.859 337 S HN 0.395 nan 8.310 nan 0.000 0.453 338 D N 1.432 121.829 120.400 -0.006 0.000 2.104 338 D HA -0.046 4.582 4.640 -0.019 0.000 0.194 338 D C 1.045 177.357 176.300 0.019 0.000 0.994 338 D CA 0.939 54.946 54.000 0.011 0.000 0.830 338 D CB -0.311 40.506 40.800 0.028 0.000 0.959 338 D HN 0.512 nan 8.370 nan 0.000 0.452 339 R N 0.872 121.383 120.500 0.018 0.000 2.774 339 R HA 0.100 4.429 4.340 -0.019 0.000 0.269 339 R C 0.051 176.361 176.300 0.018 0.000 1.068 339 R CA -0.157 55.958 56.100 0.025 0.000 1.180 339 R CB 0.141 30.454 30.300 0.023 0.000 1.077 339 R HN -0.082 nan 8.270 nan 0.000 0.513 340 D N 0.833 121.248 120.400 0.025 0.000 2.519 340 D HA 0.143 4.771 4.640 -0.019 0.000 0.238 340 D C -0.259 176.063 176.300 0.037 0.000 1.192 340 D CA -0.001 54.016 54.000 0.029 0.000 0.835 340 D CB -0.259 40.562 40.800 0.034 0.000 0.975 340 D HN 0.305 nan 8.370 nan 0.000 0.490 341 I N 1.514 122.101 120.570 0.028 0.000 2.379 341 I HA 0.067 4.226 4.170 -0.019 0.000 0.290 341 I C 0.058 176.201 176.117 0.042 0.000 1.063 341 I CA -0.907 60.414 61.300 0.035 0.000 1.351 341 I CB 0.938 38.950 38.000 0.020 0.000 1.410 341 I HN -0.009 nan 8.210 nan 0.000 0.505 342 L N 8.797 130.064 121.223 0.072 0.000 2.385 342 L HA 0.253 4.581 4.340 -0.019 0.000 0.281 342 L C -0.655 176.265 176.870 0.084 0.000 1.106 342 L CA 0.017 54.916 54.840 0.099 0.000 0.856 342 L CB 0.677 42.840 42.059 0.174 0.000 1.186 342 L HN 0.483 nan 8.230 nan 0.000 0.453 343 L N 7.098 128.351 121.223 0.050 0.000 2.277 343 L HA 0.462 4.790 4.340 -0.019 0.000 0.284 343 L C -0.807 176.080 176.870 0.028 0.000 1.028 343 L CA -0.225 54.635 54.840 0.034 0.000 0.835 343 L CB 1.255 43.316 42.059 0.002 0.000 1.215 343 L HN 0.389 nan 8.230 nan 0.000 0.425 344 V N 7.607 127.561 119.914 0.068 0.000 2.408 344 V HA 0.342 4.451 4.120 -0.019 0.000 0.267 344 V C -1.942 174.170 176.094 0.029 0.000 1.047 344 V CA -1.433 60.910 62.300 0.071 0.000 0.937 344 V CB 0.553 32.494 31.823 0.197 0.000 0.999 344 V HN 0.692 nan 8.190 nan 0.000 0.472 345 P HA 0.107 nan 4.420 nan 0.000 0.271 345 P C 0.565 177.862 177.300 -0.005 0.000 1.216 345 P CA -0.112 62.963 63.100 -0.042 0.000 0.771 345 P CB 0.761 32.391 31.700 -0.118 0.000 0.864 346 D N 2.807 123.204 120.400 -0.005 0.000 2.158 346 D HA -0.178 4.451 4.640 -0.019 0.000 0.197 346 D C 1.634 177.938 176.300 0.006 0.000 0.995 346 D CA 1.273 55.270 54.000 -0.005 0.000 0.846 346 D CB -0.398 40.383 40.800 -0.031 0.000 0.941 346 D HN 0.067 nan 8.370 nan 0.000 0.456 347 V N -0.279 119.655 119.914 0.033 0.000 2.568 347 V HA -0.149 3.960 4.120 -0.019 0.000 0.253 347 V C 2.128 178.270 176.094 0.080 0.000 1.072 347 V CA 1.710 64.064 62.300 0.091 0.000 1.084 347 V CB -0.232 31.750 31.823 0.265 0.000 0.676 347 V HN 0.367 nan 8.190 nan 0.000 0.469 348 L N 0.093 121.347 121.223 0.052 0.000 2.221 348 L HA 0.386 4.714 4.340 -0.019 0.000 0.202 348 L C 2.384 179.298 176.870 0.073 0.000 1.074 348 L CA 2.117 56.992 54.840 0.058 0.000 0.795 348 L CB -0.886 41.193 42.059 0.035 0.000 0.960 348 L HN 0.164 nan 8.230 nan 0.000 0.458 349 A N -0.519 122.341 122.820 0.068 0.000 1.972 349 A HA -0.155 4.154 4.320 -0.019 0.000 0.219 349 A C 2.244 179.850 177.584 0.038 0.000 1.169 349 A CA 1.765 53.846 52.037 0.074 0.000 0.635 349 A CB -0.902 18.138 19.000 0.067 0.000 0.810 349 A HN 0.643 nan 8.150 nan 0.000 0.446 350 S N -1.277 114.433 115.700 0.016 0.000 2.556 350 S HA 0.472 4.931 4.470 -0.019 0.000 0.216 350 S C 1.413 176.006 174.600 -0.012 0.000 0.970 350 S CA 0.548 58.740 58.200 -0.013 0.000 0.912 350 S CB 0.029 63.208 63.200 -0.035 0.000 0.790 350 S HN 0.755 nan 8.310 nan 0.000 0.504 351 A N 1.328 124.155 122.820 0.011 0.000 2.264 351 A HA 0.408 4.716 4.320 -0.019 0.000 0.207 351 A C 1.976 179.555 177.584 -0.008 0.000 1.196 351 A CA 0.693 52.735 52.037 0.009 0.000 0.778 351 A CB -1.264 17.753 19.000 0.028 0.000 0.779 351 A HN 0.616 nan 8.150 nan 0.000 0.483 352 G N 0.222 109.016 108.800 -0.010 0.000 2.421 352 G HA2 -0.029 3.920 3.960 -0.019 0.000 0.216 352 G HA3 -0.029 3.920 3.960 -0.019 0.000 0.216 352 G C 1.502 176.380 174.900 -0.037 0.000 1.171 352 G CA 1.105 46.196 45.100 -0.016 0.000 0.775 352 G HN 0.606 nan 8.290 nan 0.000 0.543 353 G N 0.595 109.368 108.800 -0.045 0.000 2.459 353 G HA2 -0.193 3.755 3.960 -0.019 0.000 0.217 353 G HA3 -0.193 3.755 3.960 -0.019 0.000 0.217 353 G C 1.824 176.700 174.900 -0.040 0.000 1.183 353 G CA 1.521 46.593 45.100 -0.047 0.000 0.776 353 G HN 0.334 nan 8.290 nan 0.000 0.552 354 V N 1.026 120.920 119.914 -0.033 0.000 2.287 354 V HA -0.220 3.888 4.120 -0.019 0.000 0.248 354 V C 3.131 179.212 176.094 -0.022 0.000 1.053 354 V CA 2.422 64.715 62.300 -0.013 0.000 1.027 354 V CB -1.231 30.592 31.823 0.000 0.000 0.646 354 V HN 0.399 nan 8.190 nan 0.000 0.447 355 T N 0.111 114.609 114.554 -0.094 0.000 2.720 355 T HA -0.162 4.176 4.350 -0.019 0.000 0.268 355 T C 1.910 176.297 174.700 -0.521 0.000 1.037 355 T CA 1.741 63.690 62.100 -0.253 0.000 1.144 355 T CB -0.261 68.459 68.868 -0.247 0.000 0.864 355 T HN 0.318 nan 8.240 nan 0.000 0.444 356 V N 2.001 121.741 119.914 -0.289 0.000 2.548 356 V HA -0.127 3.982 4.120 -0.019 0.000 0.249 356 V C 2.792 178.889 176.094 0.005 0.000 1.055 356 V CA 1.703 63.929 62.300 -0.123 0.000 1.065 356 V CB -0.794 31.074 31.823 0.075 0.000 0.681 356 V HN 0.660 nan 8.190 nan 0.000 0.462 357 S N 0.148 115.855 115.700 0.012 0.000 2.382 357 S HA -0.294 4.164 4.470 -0.019 0.000 0.228 357 S C 2.065 176.771 174.600 0.178 0.000 1.027 357 S CA 1.786 60.027 58.200 0.068 0.000 0.991 357 S CB -0.731 62.489 63.200 0.033 0.000 0.823 357 S HN 0.667 nan 8.310 nan 0.000 0.469 358 Y N 1.675 122.013 120.300 0.062 0.000 2.200 358 Y HA 0.019 4.557 4.550 -0.020 0.000 0.290 358 Y C 1.782 177.858 175.900 0.293 0.000 1.137 358 Y CA 1.178 59.394 58.100 0.192 0.000 1.163 358 Y CB -0.845 37.602 38.460 -0.022 0.000 0.988 358 Y HN 0.336 nan 8.280 nan 0.000 0.518 359 F N 0.709 120.598 119.950 -0.101 0.000 2.126 359 F HA -0.251 4.264 4.527 -0.019 0.000 0.299 359 F C 2.624 178.162 175.800 -0.436 0.000 1.096 359 F CA 1.286 59.093 58.000 -0.322 0.000 1.255 359 F CB -0.377 38.635 39.000 0.019 0.000 0.997 359 F HN 0.174 nan 8.300 nan 0.000 0.479 360 E N -0.003 120.208 120.200 0.018 0.000 2.085 360 E HA -0.299 4.039 4.350 -0.019 0.000 0.194 360 E C 2.027 178.610 176.600 -0.029 0.000 0.994 360 E CA 1.727 58.111 56.400 -0.027 0.000 0.801 360 E CB -0.396 29.336 29.700 0.054 0.000 0.743 360 E HN 0.529 nan 8.360 nan 0.000 0.453 361 W N 0.443 121.676 121.300 -0.111 0.000 2.381 361 W HA -0.166 4.483 4.660 -0.019 0.000 0.301 361 W C 1.912 178.340 176.519 -0.153 0.000 1.205 361 W CA 1.399 58.711 57.345 -0.054 0.000 1.285 361 W CB -0.369 29.170 29.460 0.132 0.000 1.133 361 W HN -0.092 nan 8.180 nan 0.000 0.521 362 V N 1.171 120.930 119.914 -0.257 0.000 2.295 362 V HA -0.374 3.735 4.120 -0.019 0.000 0.246 362 V C 2.333 178.070 176.094 -0.595 0.000 1.049 362 V CA 2.511 64.513 62.300 -0.496 0.000 1.024 362 V CB -1.175 30.390 31.823 -0.431 0.000 0.648 362 V HN 0.265 nan 8.190 nan 0.000 0.447 363 Q N -0.074 119.261 119.800 -0.776 0.000 2.096 363 Q HA -0.226 4.102 4.340 -0.019 0.000 0.204 363 Q C 2.218 177.738 176.000 -0.800 0.000 0.982 363 Q CA 1.736 56.971 55.803 -0.948 0.000 0.850 363 Q CB -0.318 27.737 28.738 -1.137 0.000 0.901 363 Q HN 0.633 nan 8.270 nan 0.000 0.422 364 N N 0.682 119.077 118.700 -0.508 0.000 2.104 364 N HA -0.136 4.592 4.740 -0.019 0.000 0.190 364 N C 1.374 176.697 175.510 -0.312 0.000 1.024 364 N CA 1.101 53.982 53.050 -0.282 0.000 0.853 364 N CB -0.431 37.971 38.487 -0.141 0.000 1.008 364 N HN 0.270 nan 8.380 nan 0.000 0.424 365 N N 1.301 119.719 118.700 -0.471 0.000 2.120 365 N HA -0.117 4.612 4.740 -0.019 0.000 0.188 365 N C 1.675 177.029 175.510 -0.261 0.000 1.024 365 N CA 0.932 53.734 53.050 -0.414 0.000 0.852 365 N CB -0.300 37.824 38.487 -0.605 0.000 1.003 365 N HN 0.492 nan 8.380 nan 0.000 0.424 366 Q N -0.673 118.966 119.800 -0.268 0.000 2.187 366 Q HA 0.105 4.434 4.340 -0.019 0.000 0.199 366 Q C 0.861 176.800 176.000 -0.102 0.000 0.957 366 Q CA 0.766 56.478 55.803 -0.151 0.000 0.857 366 Q CB 0.118 28.800 28.738 -0.093 0.000 0.929 366 Q HN 0.464 nan 8.270 nan 0.000 0.453 367 G N 0.934 109.622 108.800 -0.186 0.000 2.160 367 G HA2 -0.305 3.643 3.960 -0.019 0.000 0.251 367 G HA3 -0.305 3.643 3.960 -0.019 0.000 0.251 367 G C -0.412 174.479 174.900 -0.014 0.000 1.008 367 G CA 0.343 45.403 45.100 -0.066 0.000 0.724 367 G HN 0.328 nan 8.290 nan 0.000 0.514 368 F N 0.331 120.029 119.950 -0.420 0.000 2.540 368 F HA 0.738 5.254 4.527 -0.019 0.000 0.317 368 F C -0.579 174.906 175.800 -0.524 0.000 1.104 368 F CA -1.745 56.114 58.000 -0.236 0.000 0.913 368 F CB 1.256 40.218 39.000 -0.063 0.000 1.170 368 F HN 0.035 nan 8.300 nan 0.000 0.450 369 Y N 3.972 123.863 120.300 -0.682 0.000 2.377 369 Y HA 0.377 4.915 4.550 -0.020 0.000 0.339 369 Y C -0.907 174.862 175.900 -0.219 0.000 1.011 369 Y CA -0.824 57.025 58.100 -0.419 0.000 1.093 369 Y CB 1.102 39.374 38.460 -0.313 0.000 1.201 369 Y HN 0.450 nan 8.280 nan 0.000 0.455 370 W N 2.244 123.532 121.300 -0.019 0.000 2.316 370 W HA 0.363 5.012 4.660 -0.019 0.000 0.321 370 W C 0.405 177.014 176.519 0.151 0.000 1.203 370 W CA -1.624 55.749 57.345 0.046 0.000 1.214 370 W CB 0.971 30.447 29.460 0.027 0.000 1.169 370 W HN 0.548 nan 8.180 nan 0.000 0.561 371 S N 0.504 116.388 115.700 0.308 0.000 2.580 371 S HA -0.034 4.424 4.470 -0.019 0.000 0.266 371 S C 1.063 175.763 174.600 0.166 0.000 1.354 371 S CA -0.034 58.273 58.200 0.178 0.000 1.008 371 S CB 1.093 64.338 63.200 0.074 0.000 0.898 371 S HN 0.552 nan 8.310 nan 0.000 0.555 372 E N 0.718 120.912 120.200 -0.009 0.000 2.110 372 E HA -0.162 4.176 4.350 -0.019 0.000 0.193 372 E C 1.668 178.310 176.600 0.070 0.000 0.988 372 E CA 1.623 58.033 56.400 0.018 0.000 0.804 372 E CB -0.127 29.507 29.700 -0.110 0.000 0.745 372 E HN 0.811 nan 8.360 nan 0.000 0.458 373 E N 0.274 120.493 120.200 0.031 0.000 2.072 373 E HA -0.179 4.159 4.350 -0.019 0.000 0.191 373 E C 1.852 178.454 176.600 0.003 0.000 0.985 373 E CA 1.209 57.622 56.400 0.021 0.000 0.801 373 E CB -0.097 29.601 29.700 -0.002 0.000 0.750 373 E HN 0.297 nan 8.360 nan 0.000 0.452 374 E N 0.274 120.463 120.200 -0.019 0.000 2.077 374 E HA -0.175 4.164 4.350 -0.019 0.000 0.193 374 E C 1.903 178.414 176.600 -0.149 0.000 0.989 374 E CA 1.182 57.495 56.400 -0.144 0.000 0.800 374 E CB 0.126 29.693 29.700 -0.223 0.000 0.746 374 E HN 0.062 nan 8.360 nan 0.000 0.452 375 V N 1.209 121.167 119.914 0.073 0.000 2.287 375 V HA -0.295 3.814 4.120 -0.019 0.000 0.248 375 V C 2.407 178.606 176.094 0.175 0.000 1.053 375 V CA 2.331 64.746 62.300 0.192 0.000 1.027 375 V CB -0.687 31.354 31.823 0.364 0.000 0.646 375 V HN 0.402 nan 8.190 nan 0.000 0.447 376 E N 0.700 120.989 120.200 0.149 0.000 2.049 376 E HA -0.332 4.006 4.350 -0.019 0.000 0.198 376 E C 2.199 178.869 176.600 0.117 0.000 1.007 376 E CA 2.090 58.581 56.400 0.152 0.000 0.809 376 E CB -0.170 29.603 29.700 0.120 0.000 0.749 376 E HN 0.875 nan 8.360 nan 0.000 0.450 377 E N 0.363 120.583 120.200 0.034 0.000 2.077 377 E HA -0.216 4.122 4.350 -0.019 0.000 0.193 377 E C 2.037 178.645 176.600 0.013 0.000 0.989 377 E CA 1.165 57.568 56.400 0.004 0.000 0.800 377 E CB -0.124 29.544 29.700 -0.053 0.000 0.746 377 E HN 0.046 nan 8.360 nan 0.000 0.452 378 K N 0.475 120.837 120.400 -0.064 0.000 2.057 378 K HA -0.110 4.199 4.320 -0.019 0.000 0.207 378 K C 2.257 179.067 176.600 0.350 0.000 1.049 378 K CA 1.031 57.295 56.287 -0.039 0.000 0.931 378 K CB -0.535 31.640 32.500 -0.542 0.000 0.714 378 K HN 0.229 nan 8.250 nan 0.000 0.440 379 L N 2.228 123.748 121.223 0.495 0.000 2.042 379 L HA -0.185 4.143 4.340 -0.019 0.000 0.210 379 L C 1.970 179.005 176.870 0.274 0.000 1.076 379 L CA 1.826 56.971 54.840 0.509 0.000 0.749 379 L CB -0.359 41.953 42.059 0.421 0.000 0.893 379 L HN 0.176 nan 8.230 nan 0.000 0.432 380 E N -0.367 119.951 120.200 0.196 0.000 2.028 380 E HA -0.226 4.112 4.350 -0.019 0.000 0.191 380 E C 2.141 178.810 176.600 0.115 0.000 0.988 380 E CA 1.389 57.867 56.400 0.130 0.000 0.799 380 E CB -0.174 29.580 29.700 0.089 0.000 0.755 380 E HN 0.526 nan 8.360 nan 0.000 0.447 381 K N 0.398 120.863 120.400 0.108 0.000 2.074 381 K HA -0.157 4.152 4.320 -0.019 0.000 0.209 381 K C 2.210 178.884 176.600 0.123 0.000 1.048 381 K CA 1.575 57.918 56.287 0.093 0.000 0.926 381 K CB -0.142 32.401 32.500 0.071 0.000 0.713 381 K HN 0.160 nan 8.250 nan 0.000 0.444 382 M N -0.206 119.501 119.600 0.178 0.000 2.156 382 M HA -0.094 4.375 4.480 -0.019 0.000 0.264 382 M C 2.256 178.637 176.300 0.136 0.000 1.067 382 M CA 1.160 56.563 55.300 0.171 0.000 1.131 382 M CB -0.237 32.503 32.600 0.233 0.000 1.368 382 M HN 0.143 nan 8.290 nan 0.000 0.416 383 M N 0.034 119.718 119.600 0.140 0.000 2.086 383 M HA -0.126 4.343 4.480 -0.019 0.000 0.261 383 M C 2.318 178.709 176.300 0.150 0.000 1.067 383 M CA 1.426 56.806 55.300 0.134 0.000 1.116 383 M CB -1.207 31.465 32.600 0.121 0.000 1.348 383 M HN 0.135 nan 8.290 nan 0.000 0.407 384 V N 0.607 120.589 119.914 0.113 0.000 2.255 384 V HA -0.290 3.818 4.120 -0.019 0.000 0.247 384 V C 2.493 178.673 176.094 0.142 0.000 1.051 384 V CA 2.140 64.499 62.300 0.098 0.000 1.018 384 V CB -0.923 30.928 31.823 0.047 0.000 0.641 384 V HN 0.373 nan 8.190 nan 0.000 0.445 385 K N 0.698 121.168 120.400 0.116 0.000 2.074 385 K HA -0.180 4.129 4.320 -0.019 0.000 0.209 385 K C 2.259 178.932 176.600 0.121 0.000 1.048 385 K CA 2.224 58.575 56.287 0.107 0.000 0.926 385 K CB -0.637 31.916 32.500 0.089 0.000 0.713 385 K HN 0.438 nan 8.250 nan 0.000 0.444 386 S N -0.229 115.548 115.700 0.129 0.000 2.355 386 S HA -0.061 4.397 4.470 -0.019 0.000 0.222 386 S C 1.608 176.293 174.600 0.142 0.000 1.031 386 S CA 1.086 59.354 58.200 0.114 0.000 0.993 386 S CB -0.555 62.705 63.200 0.099 0.000 0.859 386 S HN 0.433 nan 8.310 nan 0.000 0.453 387 F N 3.232 123.214 119.950 0.053 0.000 2.091 387 F HA -0.211 4.304 4.527 -0.019 0.000 0.299 387 F C 2.153 178.007 175.800 0.089 0.000 1.103 387 F CA 1.551 59.587 58.000 0.061 0.000 1.228 387 F CB -0.307 38.716 39.000 0.038 0.000 0.984 387 F HN 0.180 nan 8.300 nan 0.000 0.477 388 N N 0.386 119.287 118.700 0.335 0.000 2.216 388 N HA -0.175 4.554 4.740 -0.019 0.000 0.183 388 N C 1.504 177.107 175.510 0.154 0.000 1.017 388 N CA 1.094 54.301 53.050 0.262 0.000 0.861 388 N CB -0.521 38.090 38.487 0.205 0.000 0.986 388 N HN 0.382 nan 8.380 nan 0.000 0.428 389 N N 1.559 120.320 118.700 0.102 0.000 2.069 389 N HA -0.065 4.663 4.740 -0.019 0.000 0.191 389 N C 1.949 177.473 175.510 0.023 0.000 1.031 389 N CA 0.736 53.822 53.050 0.060 0.000 0.852 389 N CB -0.248 38.268 38.487 0.048 0.000 1.018 389 N HN 0.309 nan 8.380 nan 0.000 0.423 390 I N -0.262 120.300 120.570 -0.014 0.000 2.252 390 I HA -0.270 3.889 4.170 -0.019 0.000 0.245 390 I C 2.241 178.289 176.117 -0.116 0.000 1.102 390 I CA 0.842 62.094 61.300 -0.081 0.000 1.385 390 I CB -0.362 37.560 38.000 -0.130 0.000 1.064 390 I HN 0.077 nan 8.210 nan 0.000 0.414 391 Y N 1.978 122.117 120.300 -0.269 0.000 2.145 391 Y HA -0.310 4.229 4.550 -0.019 0.000 0.286 391 Y C 2.502 178.346 175.900 -0.093 0.000 1.145 391 Y CA 1.931 59.889 58.100 -0.236 0.000 1.148 391 Y CB -0.047 38.282 38.460 -0.218 0.000 0.981 391 Y HN 0.058 nan 8.280 nan 0.000 0.507 392 E N 0.081 120.327 120.200 0.077 0.000 2.106 392 E HA -0.211 4.127 4.350 -0.019 0.000 0.192 392 E C 2.347 178.908 176.600 -0.066 0.000 0.984 392 E CA 1.429 57.845 56.400 0.026 0.000 0.806 392 E CB -0.397 29.363 29.700 0.101 0.000 0.750 392 E HN 0.641 nan 8.360 nan 0.000 0.458 393 M N -0.663 118.900 119.600 -0.062 0.000 2.175 393 M HA -0.124 4.345 4.480 -0.019 0.000 0.264 393 M C 1.992 178.226 176.300 -0.111 0.000 1.063 393 M CA 1.816 57.075 55.300 -0.068 0.000 1.119 393 M CB -0.028 32.544 32.600 -0.047 0.000 1.377 393 M HN 0.154 nan 8.290 nan 0.000 0.415 394 A N 0.614 123.333 122.820 -0.168 0.000 1.933 394 A HA -0.192 4.117 4.320 -0.019 0.000 0.218 394 A C 1.858 179.307 177.584 -0.225 0.000 1.175 394 A CA 2.027 53.945 52.037 -0.200 0.000 0.628 394 A CB -0.979 17.868 19.000 -0.254 0.000 0.814 394 A HN 0.633 nan 8.150 nan 0.000 0.444 395 N N 0.519 119.037 118.700 -0.303 0.000 2.106 395 N HA -0.124 4.605 4.740 -0.019 0.000 0.188 395 N C 1.376 176.806 175.510 -0.134 0.000 1.029 395 N CA 1.592 54.485 53.050 -0.261 0.000 0.848 395 N CB -0.440 37.856 38.487 -0.318 0.000 1.007 395 N HN 0.437 nan 8.380 nan 0.000 0.423 396 N N 0.483 119.122 118.700 -0.102 0.000 2.166 396 N HA -0.067 4.662 4.740 -0.019 0.000 0.186 396 N C 1.063 176.537 175.510 -0.059 0.000 1.019 396 N CA 0.881 53.895 53.050 -0.062 0.000 0.856 396 N CB -0.138 38.323 38.487 -0.044 0.000 0.993 396 N HN 0.309 nan 8.380 nan 0.000 0.426 397 R N 0.298 120.756 120.500 -0.071 0.000 2.359 397 R HA 0.287 4.615 4.340 -0.019 0.000 0.231 397 R C -0.218 176.045 176.300 -0.061 0.000 0.913 397 R CA -0.193 55.871 56.100 -0.060 0.000 1.075 397 R CB 0.359 30.625 30.300 -0.057 0.000 1.087 397 R HN 0.090 nan 8.270 nan 0.000 0.515 398 R N 1.389 121.845 120.500 -0.073 0.000 3.416 398 R HA -0.147 4.181 4.340 -0.019 0.000 0.263 398 R C -0.173 176.089 176.300 -0.063 0.000 1.053 398 R CA 1.023 57.083 56.100 -0.066 0.000 0.705 398 R CB -1.798 28.474 30.300 -0.045 0.000 1.124 398 R HN 0.394 nan 8.270 nan 0.000 0.444 399 I N -2.848 117.674 120.570 -0.080 0.000 3.074 399 I HA 0.468 4.627 4.170 -0.019 0.000 0.310 399 I C 0.086 176.146 176.117 -0.095 0.000 1.153 399 I CA -1.260 59.997 61.300 -0.071 0.000 0.993 399 I CB 1.843 39.809 38.000 -0.057 0.000 1.237 399 I HN -0.074 nan 8.210 nan 0.000 0.443 400 D N 3.357 123.708 120.400 -0.081 0.000 2.361 400 D HA 0.082 4.711 4.640 -0.019 0.000 0.239 400 D C 0.836 177.060 176.300 -0.127 0.000 1.200 400 D CA -0.387 53.557 54.000 -0.094 0.000 0.915 400 D CB 1.367 42.124 40.800 -0.071 0.000 1.170 400 D HN 0.690 nan 8.370 nan 0.000 0.444 401 M N -0.178 119.339 119.600 -0.138 0.000 2.229 401 M HA -0.117 4.351 4.480 -0.019 0.000 0.264 401 M C 2.303 178.479 176.300 -0.205 0.000 1.063 401 M CA 1.009 56.207 55.300 -0.170 0.000 1.114 401 M CB -0.200 32.302 32.600 -0.165 0.000 1.387 401 M HN 0.484 nan 8.290 nan 0.000 0.420 402 R N 1.022 121.391 120.500 -0.219 0.000 2.103 402 R HA -0.230 4.099 4.340 -0.019 0.000 0.234 402 R C 2.094 178.069 176.300 -0.542 0.000 1.132 402 R CA 1.916 57.788 56.100 -0.380 0.000 0.925 402 R CB -0.685 29.454 30.300 -0.268 0.000 0.842 402 R HN 0.250 nan 8.270 nan 0.000 0.430 403 L N 0.678 121.736 121.223 -0.275 0.000 2.042 403 L HA -0.076 4.253 4.340 -0.019 0.000 0.210 403 L C 2.251 179.080 176.870 -0.068 0.000 1.076 403 L CA 2.289 57.065 54.840 -0.106 0.000 0.749 403 L CB -0.932 41.117 42.059 -0.017 0.000 0.893 403 L HN 0.400 nan 8.230 nan 0.000 0.432 404 A N -0.832 121.923 122.820 -0.107 0.000 1.969 404 A HA 0.017 4.326 4.320 -0.019 0.000 0.218 404 A C 2.438 179.988 177.584 -0.056 0.000 1.169 404 A CA 1.486 53.479 52.037 -0.073 0.000 0.635 404 A CB -0.971 17.966 19.000 -0.105 0.000 0.810 404 A HN 0.564 nan 8.150 nan 0.000 0.445 405 A N -0.944 121.806 122.820 -0.118 0.000 1.877 405 A HA -0.070 4.238 4.320 -0.019 0.000 0.216 405 A C 2.059 179.692 177.584 0.082 0.000 1.186 405 A CA 1.546 53.545 52.037 -0.063 0.000 0.620 405 A CB -0.819 18.102 19.000 -0.133 0.000 0.822 405 A HN 0.516 nan 8.150 nan 0.000 0.443 406 Y N 0.029 120.346 120.300 0.029 0.000 2.165 406 Y HA -0.226 4.313 4.550 -0.019 0.000 0.286 406 Y C 2.591 178.493 175.900 0.003 0.000 1.155 406 Y CA 1.146 59.257 58.100 0.019 0.000 1.164 406 Y CB -0.968 37.502 38.460 0.017 0.000 0.978 406 Y HN 0.282 nan 8.280 nan 0.000 0.513 407 M N -1.286 118.415 119.600 0.168 0.000 2.086 407 M HA -0.182 4.287 4.480 -0.019 0.000 0.261 407 M C 2.113 178.464 176.300 0.086 0.000 1.067 407 M CA 1.467 56.830 55.300 0.104 0.000 1.116 407 M CB -0.829 31.810 32.600 0.064 0.000 1.348 407 M HN 0.003 nan 8.290 nan 0.000 0.407 408 V N 0.441 120.396 119.914 0.068 0.000 2.515 408 V HA -0.146 3.962 4.120 -0.019 0.000 0.250 408 V C 2.552 178.681 176.094 0.058 0.000 1.058 408 V CA 2.046 64.378 62.300 0.053 0.000 1.064 408 V CB -1.424 30.419 31.823 0.033 0.000 0.675 408 V HN 0.648 nan 8.190 nan 0.000 0.461 409 G N -1.161 107.688 108.800 0.081 0.000 2.448 409 G HA2 -0.135 3.813 3.960 -0.019 0.000 0.218 409 G HA3 -0.135 3.813 3.960 -0.019 0.000 0.218 409 G C 1.551 176.470 174.900 0.031 0.000 1.135 409 G CA 1.079 46.222 45.100 0.073 0.000 0.784 409 G HN 0.394 nan 8.290 nan 0.000 0.543 410 V N -0.039 119.893 119.914 0.030 0.000 3.431 410 V HA 0.176 4.285 4.120 -0.019 0.000 0.253 410 V C 2.566 178.651 176.094 -0.015 0.000 1.184 410 V CA 0.801 63.092 62.300 -0.014 0.000 1.104 410 V CB 0.091 31.902 31.823 -0.020 0.000 0.799 410 V HN 0.403 nan 8.190 nan 0.000 0.462 411 R N 0.473 120.999 120.500 0.043 0.000 2.092 411 R HA -0.150 4.179 4.340 -0.019 0.000 0.231 411 R C 2.252 178.575 176.300 0.039 0.000 1.119 411 R CA 1.803 57.958 56.100 0.092 0.000 0.970 411 R CB -0.189 30.192 30.300 0.135 0.000 0.864 411 R HN 0.402 nan 8.270 nan 0.000 0.440 412 K N 0.954 121.365 120.400 0.018 0.000 2.026 412 K HA -0.148 4.160 4.320 -0.019 0.000 0.208 412 K C 2.312 178.896 176.600 -0.027 0.000 1.048 412 K CA 1.979 58.272 56.287 0.010 0.000 0.929 412 K CB -0.138 32.362 32.500 0.000 0.000 0.713 412 K HN 0.328 nan 8.250 nan 0.000 0.439 413 M N -1.412 118.154 119.600 -0.057 0.000 2.394 413 M HA 0.077 4.546 4.480 -0.019 0.000 0.264 413 M C 1.915 178.128 176.300 -0.144 0.000 1.073 413 M CA 1.437 56.683 55.300 -0.089 0.000 1.111 413 M CB -0.105 32.455 32.600 -0.066 0.000 1.401 413 M HN 0.010 nan 8.290 nan 0.000 0.448 414 A N 0.913 123.617 122.820 -0.194 0.000 1.897 414 A HA -0.053 4.256 4.320 -0.019 0.000 0.215 414 A C 2.126 179.544 177.584 -0.278 0.000 1.181 414 A CA 1.284 53.097 52.037 -0.372 0.000 0.620 414 A CB -0.371 18.176 19.000 -0.755 0.000 0.821 414 A HN 0.477 nan 8.150 nan 0.000 0.443 415 E N 0.148 120.283 120.200 -0.108 0.000 2.047 415 E HA -0.096 4.243 4.350 -0.019 0.000 0.191 415 E C 2.383 179.004 176.600 0.035 0.000 0.987 415 E CA 1.243 57.633 56.400 -0.017 0.000 0.799 415 E CB -0.624 29.154 29.700 0.129 0.000 0.752 415 E HN 0.526 nan 8.360 nan 0.000 0.449 416 A N 1.002 123.835 122.820 0.023 0.000 1.858 416 A HA -0.165 4.143 4.320 -0.019 0.000 0.216 416 A C 2.523 179.959 177.584 -0.248 0.000 1.190 416 A CA 1.978 53.995 52.037 -0.033 0.000 0.617 416 A CB -0.677 18.249 19.000 -0.124 0.000 0.827 416 A HN 0.199 nan 8.150 nan 0.000 0.443 417 S N -0.911 114.585 115.700 -0.340 0.000 2.383 417 S HA -0.190 4.268 4.470 -0.019 0.000 0.229 417 S C 2.077 176.509 174.600 -0.279 0.000 1.030 417 S CA 1.718 59.643 58.200 -0.458 0.000 1.002 417 S CB -0.299 62.802 63.200 -0.165 0.000 0.829 417 S HN 0.642 nan 8.310 nan 0.000 0.467 418 R N 0.174 120.558 120.500 -0.193 0.000 2.073 418 R HA 0.035 4.363 4.340 -0.019 0.000 0.229 418 R C 1.750 177.960 176.300 -0.151 0.000 1.120 418 R CA 1.199 57.201 56.100 -0.162 0.000 0.967 418 R CB -0.428 29.748 30.300 -0.208 0.000 0.862 418 R HN 0.291 nan 8.270 nan 0.000 0.436 419 F N 0.728 120.600 119.950 -0.129 0.000 2.216 419 F HA -0.083 4.433 4.527 -0.020 0.000 0.300 419 F C 1.778 177.502 175.800 -0.127 0.000 1.085 419 F CA 1.436 59.372 58.000 -0.106 0.000 1.326 419 F CB 0.005 38.939 39.000 -0.109 0.000 1.027 419 F HN -0.013 nan 8.300 nan 0.000 0.497 420 R N -0.556 119.903 120.500 -0.068 0.000 2.317 420 R HA 0.255 4.584 4.340 -0.019 0.000 0.208 420 R C 1.376 177.690 176.300 0.022 0.000 0.914 420 R CA 0.598 56.614 56.100 -0.140 0.000 1.060 420 R CB -0.177 29.825 30.300 -0.497 0.000 1.015 420 R HN 0.300 nan 8.270 nan 0.000 0.498 421 G N 0.348 109.181 108.800 0.054 0.000 2.143 421 G HA2 -0.204 3.745 3.960 -0.019 0.000 0.248 421 G HA3 -0.204 3.745 3.960 -0.019 0.000 0.248 421 G C 0.280 175.374 174.900 0.323 0.000 0.991 421 G CA 0.081 45.281 45.100 0.167 0.000 0.689 421 G HN 0.334 nan 8.290 nan 0.000 0.522 422 W N -0.094 121.210 121.300 0.008 0.000 2.476 422 W HA 0.434 5.083 4.660 -0.018 0.000 0.281 422 W C 1.377 177.885 176.519 -0.017 0.000 1.230 422 W CA 1.069 58.411 57.345 -0.005 0.000 1.287 422 W CB -0.460 28.994 29.460 -0.010 0.000 1.108 422 W HN 0.575 nan 8.180 nan 0.000 0.567 423 I N 0.000 120.682 120.570 0.187 0.000 2.984 423 I HA 0.000 4.158 4.170 -0.019 0.000 0.288 423 I CA 0.000 61.352 61.300 0.086 0.000 1.566 423 I CB 0.000 38.033 38.000 0.055 0.000 1.214 423 I HN 0.000 nan 8.210 nan 0.000 0.494