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 1ewd_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIMVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTSSGQAGA DATA SEQUENCE AASESLFISN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.370 177.300 0.116 0.000 1.155 1 P CA 0.000 63.157 63.100 0.094 0.000 0.800 1 P CB 0.000 31.749 31.700 0.081 0.000 0.726 2 H N -0.253 118.842 119.070 0.041 0.000 2.587 2 H HA 0.570 5.122 4.556 -0.008 0.000 0.325 2 H C -0.035 175.284 175.328 -0.015 0.000 1.012 2 H CA 0.044 56.097 56.048 0.007 0.000 1.213 2 H CB 1.365 31.157 29.762 0.050 0.000 1.431 2 H HN 0.375 nan 8.280 nan 0.000 0.492 3 S N 3.183 118.700 115.700 -0.304 0.000 2.560 3 S HA 0.048 4.512 4.470 -0.009 0.000 0.284 3 S C -0.610 173.762 174.600 -0.380 0.000 1.327 3 S CA 0.120 58.159 58.200 -0.269 0.000 1.055 3 S CB -0.018 63.021 63.200 -0.269 0.000 0.868 3 S HN 0.781 nan 8.310 nan 0.000 0.506 4 H N 2.648 121.631 119.070 -0.146 0.000 2.596 4 H HA 0.308 4.859 4.556 -0.009 0.000 0.240 4 H C -2.437 172.831 175.328 -0.099 0.000 1.406 4 H CA -1.090 54.909 56.048 -0.081 0.000 1.504 4 H CB 0.234 29.971 29.762 -0.040 0.000 1.688 4 H HN 0.508 nan 8.280 nan 0.000 0.546 5 P HA -0.136 nan 4.420 nan 0.000 0.252 5 P C 0.607 177.898 177.300 -0.014 0.000 1.126 5 P CA 0.437 63.509 63.100 -0.045 0.000 0.777 5 P CB 0.640 32.306 31.700 -0.056 0.000 0.711 6 A N 4.223 127.036 122.820 -0.010 0.000 1.970 6 A HA 0.054 4.369 4.320 -0.009 0.000 0.216 6 A C 0.755 178.326 177.584 -0.021 0.000 1.170 6 A CA 1.003 53.046 52.037 0.011 0.000 0.645 6 A CB -0.158 18.872 19.000 0.050 0.000 0.816 6 A HN 0.505 nan 8.150 nan 0.000 0.447 7 L N -0.233 120.954 121.223 -0.059 0.000 2.370 7 L HA 0.429 4.763 4.340 -0.009 0.000 0.266 7 L C 0.232 177.037 176.870 -0.109 0.000 1.002 7 L CA -0.808 53.972 54.840 -0.101 0.000 0.818 7 L CB 2.240 44.189 42.059 -0.183 0.000 1.325 7 L HN 0.219 nan 8.230 nan 0.000 0.418 8 T N -2.364 112.133 114.554 -0.096 0.000 2.874 8 T HA 0.329 4.674 4.350 -0.009 0.000 0.281 8 T C -2.043 172.591 174.700 -0.110 0.000 0.994 8 T CA -1.812 60.238 62.100 -0.082 0.000 1.015 8 T CB 1.543 70.377 68.868 -0.056 0.000 1.028 8 T HN 0.307 nan 8.240 nan 0.000 0.523 9 P HA -0.122 nan 4.420 nan 0.000 0.217 9 P C 1.142 178.392 177.300 -0.082 0.000 1.148 9 P CA 1.140 64.188 63.100 -0.087 0.000 0.834 9 P CB 0.056 31.725 31.700 -0.051 0.000 0.783 10 E N -0.708 119.453 120.200 -0.064 0.000 2.072 10 E HA -0.173 4.171 4.350 -0.009 0.000 0.191 10 E C 2.145 178.709 176.600 -0.059 0.000 0.985 10 E CA 1.154 57.526 56.400 -0.047 0.000 0.801 10 E CB -0.785 28.895 29.700 -0.033 0.000 0.750 10 E HN 0.390 nan 8.360 nan 0.000 0.452 11 Q N 0.437 120.186 119.800 -0.085 0.000 2.084 11 Q HA -0.109 4.225 4.340 -0.009 0.000 0.202 11 Q C 2.007 177.918 176.000 -0.148 0.000 0.978 11 Q CA 1.218 56.964 55.803 -0.094 0.000 0.844 11 Q CB -0.083 28.595 28.738 -0.100 0.000 0.898 11 Q HN 0.185 nan 8.270 nan 0.000 0.426 12 K N 0.654 120.888 120.400 -0.277 0.000 2.026 12 K HA -0.186 4.129 4.320 -0.009 0.000 0.208 12 K C 2.089 178.628 176.600 -0.101 0.000 1.048 12 K CA 1.195 57.172 56.287 -0.517 0.000 0.929 12 K CB -0.117 31.917 32.500 -0.776 0.000 0.713 12 K HN -0.093 nan 8.250 nan 0.000 0.439 13 K N 1.910 122.284 120.400 -0.043 0.000 2.020 13 K HA -0.229 4.085 4.320 -0.009 0.000 0.212 13 K C 1.967 178.604 176.600 0.062 0.000 1.050 13 K CA 1.914 58.225 56.287 0.039 0.000 0.929 13 K CB -0.290 32.217 32.500 0.012 0.000 0.714 13 K HN 0.214 nan 8.250 nan 0.000 0.443 14 E N -0.055 120.162 120.200 0.029 0.000 2.038 14 E HA -0.214 4.131 4.350 -0.009 0.000 0.195 14 E C 2.064 178.707 176.600 0.071 0.000 1.000 14 E CA 1.634 58.058 56.400 0.041 0.000 0.803 14 E CB -0.200 29.512 29.700 0.021 0.000 0.750 14 E HN 0.334 nan 8.360 nan 0.000 0.448 15 L N 0.906 122.178 121.223 0.081 0.000 2.012 15 L HA -0.217 4.118 4.340 -0.009 0.000 0.210 15 L C 2.890 179.852 176.870 0.154 0.000 1.073 15 L CA 1.675 56.589 54.840 0.123 0.000 0.748 15 L CB -0.611 41.549 42.059 0.167 0.000 0.891 15 L HN 0.270 nan 8.230 nan 0.000 0.431 16 S N -1.088 114.761 115.700 0.247 0.000 2.399 16 S HA -0.181 4.283 4.470 -0.009 0.000 0.231 16 S C 1.484 176.247 174.600 0.272 0.000 1.022 16 S CA 1.308 59.650 58.200 0.236 0.000 0.983 16 S CB -0.445 62.955 63.200 0.333 0.000 0.803 16 S HN 0.360 nan 8.310 nan 0.000 0.480 17 D N 2.052 122.570 120.400 0.197 0.000 2.084 17 D HA 0.048 4.682 4.640 -0.009 0.000 0.196 17 D C 1.933 178.305 176.300 0.120 0.000 0.985 17 D CA 1.190 55.285 54.000 0.158 0.000 0.826 17 D CB -0.462 40.390 40.800 0.087 0.000 0.978 17 D HN 0.426 nan 8.370 nan 0.000 0.456 18 I N 1.057 121.673 120.570 0.077 0.000 2.127 18 I HA -0.292 3.873 4.170 -0.009 0.000 0.241 18 I C 2.408 178.514 176.117 -0.018 0.000 1.075 18 I CA 1.243 62.568 61.300 0.040 0.000 1.334 18 I CB -0.384 37.649 38.000 0.056 0.000 1.040 18 I HN -0.056 nan 8.210 nan 0.000 0.405 19 A N -0.058 122.732 122.820 -0.051 0.000 1.978 19 A HA -0.260 4.054 4.320 -0.009 0.000 0.220 19 A C 2.019 179.483 177.584 -0.200 0.000 1.170 19 A CA 1.808 53.747 52.037 -0.163 0.000 0.636 19 A CB -1.070 17.810 19.000 -0.200 0.000 0.810 19 A HN 0.496 nan 8.150 nan 0.000 0.448 20 H N -1.387 117.651 119.070 -0.055 0.000 2.436 20 H HA 0.080 4.632 4.556 -0.008 0.000 0.294 20 H C 2.311 177.601 175.328 -0.064 0.000 1.048 20 H CA 1.177 57.194 56.048 -0.051 0.000 1.353 20 H CB 0.075 29.821 29.762 -0.026 0.000 1.414 20 H HN 0.396 nan 8.280 nan 0.000 0.536 21 R N -0.006 120.524 120.500 0.049 0.000 2.148 21 R HA -0.030 4.305 4.340 -0.009 0.000 0.223 21 R C 1.706 177.966 176.300 -0.067 0.000 1.088 21 R CA 1.003 57.102 56.100 -0.002 0.000 0.985 21 R CB 0.082 30.384 30.300 0.004 0.000 0.880 21 R HN 0.374 nan 8.270 nan 0.000 0.451 22 I N 0.033 120.521 120.570 -0.137 0.000 2.480 22 I HA -0.118 4.046 4.170 -0.009 0.000 0.251 22 I C 1.722 177.704 176.117 -0.226 0.000 1.124 22 I CA 0.753 61.912 61.300 -0.236 0.000 1.444 22 I CB 0.117 37.862 38.000 -0.425 0.000 1.098 22 I HN 0.008 nan 8.210 nan 0.000 0.428 23 V N -1.028 118.777 119.914 -0.180 0.000 3.342 23 V HA 0.488 4.602 4.120 -0.009 0.000 0.322 23 V C 1.019 177.067 176.094 -0.077 0.000 1.370 23 V CA -0.716 61.491 62.300 -0.156 0.000 1.170 23 V CB -1.162 30.571 31.823 -0.150 0.000 1.101 23 V HN 0.152 nan 8.190 nan 0.000 0.442 24 A N 1.657 124.445 122.820 -0.055 0.000 2.555 24 A HA 0.417 4.731 4.320 -0.009 0.000 0.233 24 A C -1.878 175.693 177.584 -0.022 0.000 1.060 24 A CA -0.639 51.388 52.037 -0.016 0.000 0.759 24 A CB -0.790 18.201 19.000 -0.016 0.000 0.995 24 A HN 0.515 nan 8.150 nan 0.000 0.506 25 P HA 0.122 nan 4.420 nan 0.000 0.257 25 P C 1.049 178.354 177.300 0.008 0.000 1.162 25 P CA 2.125 65.230 63.100 0.009 0.000 0.762 25 P CB 0.145 31.853 31.700 0.014 0.000 0.753 26 G N 2.305 111.118 108.800 0.021 0.000 2.179 26 G HA2 -0.271 3.684 3.960 -0.009 0.000 0.260 26 G HA3 -0.271 3.684 3.960 -0.009 0.000 0.260 26 G C -0.066 174.851 174.900 0.027 0.000 0.977 26 G CA -0.038 45.087 45.100 0.041 0.000 0.641 26 G HN 0.547 nan 8.290 nan 0.000 0.533 27 K N 0.335 120.709 120.400 -0.044 0.000 2.138 27 K HA 0.645 4.960 4.320 -0.009 0.000 0.263 27 K C 0.744 177.142 176.600 -0.336 0.000 0.965 27 K CA -0.201 56.017 56.287 -0.115 0.000 0.868 27 K CB 2.007 34.444 32.500 -0.104 0.000 1.083 27 K HN 0.292 nan 8.250 nan 0.000 0.443 28 G N 1.801 110.249 108.800 -0.588 0.000 3.212 28 G HA2 0.717 4.672 3.960 -0.009 0.000 0.188 28 G HA3 0.717 4.672 3.960 -0.009 0.000 0.188 28 G C -0.939 173.493 174.900 -0.780 0.000 1.254 28 G CA -0.785 43.470 45.100 -1.408 0.000 0.957 28 G HN 0.478 nan 8.290 nan 0.000 0.596 29 I N 0.102 120.233 120.570 -0.732 0.000 2.619 29 I HA 0.325 4.490 4.170 -0.009 0.000 0.292 29 I C -1.374 174.779 176.117 0.059 0.000 1.100 29 I CA -0.723 60.452 61.300 -0.208 0.000 1.043 29 I CB 2.421 40.316 38.000 -0.175 0.000 1.239 29 I HN 0.291 nan 8.210 nan 0.000 0.420 30 L N 6.040 127.342 121.223 0.131 0.000 2.264 30 L HA 0.672 5.007 4.340 -0.009 0.000 0.289 30 L C 0.104 177.042 176.870 0.113 0.000 1.044 30 L CA -0.045 54.895 54.840 0.167 0.000 0.807 30 L CB 1.134 43.276 42.059 0.138 0.000 1.192 30 L HN 0.692 nan 8.230 nan 0.000 0.425 31 A N 4.973 127.866 122.820 0.123 0.000 2.506 31 A HA 0.670 4.984 4.320 -0.009 0.000 0.320 31 A C 0.600 178.205 177.584 0.035 0.000 1.424 31 A CA 0.148 52.242 52.037 0.094 0.000 1.044 31 A CB -0.132 18.944 19.000 0.127 0.000 1.140 31 A HN 1.068 nan 8.150 nan 0.000 0.538 32 A N 2.760 125.577 122.820 -0.006 0.000 2.713 32 A HA 0.355 4.670 4.320 -0.009 0.000 0.296 32 A C 0.493 178.078 177.584 0.002 0.000 1.255 32 A CA 0.173 52.178 52.037 -0.053 0.000 0.955 32 A CB -0.126 18.783 19.000 -0.152 0.000 1.149 32 A HN 0.702 nan 8.150 nan 0.000 0.538 33 D N -0.261 120.167 120.400 0.047 0.000 2.538 33 D HA 0.127 4.762 4.640 -0.009 0.000 0.234 33 D C -0.333 176.026 176.300 0.098 0.000 1.191 33 D CA -0.125 53.952 54.000 0.128 0.000 0.828 33 D CB -0.136 40.737 40.800 0.120 0.000 0.981 33 D HN 0.265 nan 8.370 nan 0.000 0.490 34 E N 0.549 120.741 120.200 -0.013 0.000 2.392 34 E HA 0.236 4.581 4.350 -0.009 0.000 0.264 34 E C 0.416 176.735 176.600 -0.467 0.000 1.024 34 E CA -0.206 56.113 56.400 -0.136 0.000 0.903 34 E CB 0.840 30.497 29.700 -0.072 0.000 0.963 34 E HN 0.301 nan 8.360 nan 0.000 0.432 35 S N 0.914 116.227 115.700 -0.645 0.000 2.693 35 S HA 0.184 4.648 4.470 -0.009 0.000 0.276 35 S C 1.008 175.270 174.600 -0.563 0.000 1.192 35 S CA -0.601 56.879 58.200 -1.201 0.000 0.994 35 S CB 1.332 64.065 63.200 -0.777 0.000 1.012 35 S HN 0.469 nan 8.310 nan 0.000 0.550 36 T N 1.461 115.749 114.554 -0.443 0.000 2.714 36 T HA -0.115 4.229 4.350 -0.009 0.000 0.268 36 T C 1.870 176.504 174.700 -0.109 0.000 1.036 36 T CA 2.042 64.044 62.100 -0.163 0.000 1.148 36 T CB -1.078 67.757 68.868 -0.056 0.000 0.856 36 T HN 0.870 nan 8.240 nan 0.000 0.462 37 G N 0.602 109.328 108.800 -0.122 0.000 2.395 37 G HA2 -0.111 3.844 3.960 -0.009 0.000 0.214 37 G HA3 -0.111 3.844 3.960 -0.009 0.000 0.214 37 G C 1.890 176.746 174.900 -0.072 0.000 1.177 37 G CA 0.810 45.865 45.100 -0.075 0.000 0.794 37 G HN 0.507 nan 8.290 nan 0.000 0.532 38 S N 0.623 116.261 115.700 -0.102 0.000 2.356 38 S HA -0.134 4.330 4.470 -0.009 0.000 0.223 38 S C 2.210 176.780 174.600 -0.050 0.000 1.032 38 S CA 1.108 59.263 58.200 -0.075 0.000 1.005 38 S CB -0.252 62.894 63.200 -0.091 0.000 0.867 38 S HN 0.247 nan 8.310 nan 0.000 0.449 39 I N 2.033 122.565 120.570 -0.062 0.000 2.361 39 I HA -0.106 4.058 4.170 -0.009 0.000 0.251 39 I C 2.241 178.360 176.117 0.002 0.000 1.133 39 I CA 0.712 62.006 61.300 -0.010 0.000 1.413 39 I CB -0.783 37.219 38.000 0.003 0.000 1.073 39 I HN 0.205 nan 8.210 nan 0.000 0.424 40 A N 0.544 123.357 122.820 -0.013 0.000 1.883 40 A HA -0.291 4.023 4.320 -0.009 0.000 0.217 40 A C 2.292 179.875 177.584 -0.002 0.000 1.186 40 A CA 2.235 54.271 52.037 -0.001 0.000 0.624 40 A CB -0.697 18.298 19.000 -0.009 0.000 0.822 40 A HN 0.487 nan 8.150 nan 0.000 0.444 41 K N -0.518 119.877 120.400 -0.009 0.000 2.074 41 K HA -0.191 4.123 4.320 -0.009 0.000 0.209 41 K C 2.152 178.750 176.600 -0.004 0.000 1.048 41 K CA 1.826 58.109 56.287 -0.007 0.000 0.926 41 K CB -0.227 32.267 32.500 -0.010 0.000 0.713 41 K HN 0.429 nan 8.250 nan 0.000 0.444 42 R N 0.519 121.017 120.500 -0.002 0.000 2.119 42 R HA 0.069 4.403 4.340 -0.009 0.000 0.222 42 R C 2.241 178.532 176.300 -0.015 0.000 1.088 42 R CA 0.690 56.787 56.100 -0.005 0.000 0.984 42 R CB -0.123 30.179 30.300 0.003 0.000 0.884 42 R HN 0.130 nan 8.270 nan 0.000 0.447 43 L N -0.053 121.168 121.223 -0.002 0.000 2.095 43 L HA -0.095 4.240 4.340 -0.009 0.000 0.204 43 L C 2.046 178.907 176.870 -0.015 0.000 1.080 43 L CA 1.001 55.845 54.840 0.005 0.000 0.759 43 L CB -0.243 41.844 42.059 0.046 0.000 0.914 43 L HN 0.090 nan 8.230 nan 0.000 0.439 44 Q N -0.009 119.787 119.800 -0.008 0.000 2.291 44 Q HA -0.146 4.189 4.340 -0.009 0.000 0.206 44 Q C 2.428 178.422 176.000 -0.010 0.000 0.976 44 Q CA 1.606 57.403 55.803 -0.010 0.000 0.875 44 Q CB -0.237 28.500 28.738 -0.002 0.000 0.927 44 Q HN 0.574 nan 8.270 nan 0.000 0.450 45 S N 0.019 115.714 115.700 -0.008 0.000 2.368 45 S HA -0.156 4.309 4.470 -0.009 0.000 0.225 45 S C 1.854 176.450 174.600 -0.007 0.000 1.030 45 S CA 1.276 59.474 58.200 -0.002 0.000 0.999 45 S CB -0.612 62.588 63.200 0.000 0.000 0.844 45 S HN 0.601 nan 8.310 nan 0.000 0.459 46 I N -2.424 118.128 120.570 -0.031 0.000 3.226 46 I HA 0.488 4.652 4.170 -0.009 0.000 0.277 46 I C 1.580 177.647 176.117 -0.084 0.000 1.243 46 I CA 0.450 61.716 61.300 -0.057 0.000 1.459 46 I CB -0.482 37.465 38.000 -0.088 0.000 1.093 46 I HN 0.466 nan 8.210 nan 0.000 0.453 47 G N 1.429 110.184 108.800 -0.075 0.000 2.143 47 G HA2 -0.181 3.774 3.960 -0.009 0.000 0.175 47 G HA3 -0.181 3.774 3.960 -0.009 0.000 0.175 47 G C 0.053 174.883 174.900 -0.118 0.000 1.004 47 G CA 0.052 45.104 45.100 -0.080 0.000 0.671 47 G HN 0.408 nan 8.290 nan 0.000 0.512 48 T N 1.457 115.932 114.554 -0.132 0.000 2.902 48 T HA 0.571 4.915 4.350 -0.009 0.000 0.283 48 T C -0.043 174.626 174.700 -0.052 0.000 1.009 48 T CA -0.617 61.398 62.100 -0.142 0.000 1.051 48 T CB 2.054 70.789 68.868 -0.222 0.000 0.999 48 T HN 0.182 nan 8.240 nan 0.000 0.474 49 E N 2.124 122.304 120.200 -0.032 0.000 2.354 49 E HA 0.074 4.419 4.350 -0.009 0.000 0.269 49 E C 0.121 176.743 176.600 0.036 0.000 1.036 49 E CA -0.337 56.063 56.400 0.000 0.000 0.876 49 E CB 0.542 30.241 29.700 -0.001 0.000 1.009 49 E HN 0.452 nan 8.360 nan 0.000 0.416 50 N N 2.013 120.734 118.700 0.035 0.000 3.178 50 N HA -0.020 4.714 4.740 -0.009 0.000 0.300 50 N C -0.955 174.590 175.510 0.058 0.000 1.242 50 N CA -0.027 53.053 53.050 0.050 0.000 1.192 50 N CB -0.144 38.362 38.487 0.031 0.000 1.463 50 N HN 0.359 nan 8.380 nan 0.000 0.539 51 T N -2.425 112.176 114.554 0.078 0.000 2.952 51 T HA 0.265 4.610 4.350 -0.009 0.000 0.286 51 T C 1.021 175.786 174.700 0.107 0.000 1.024 51 T CA -0.764 61.384 62.100 0.079 0.000 1.029 51 T CB 1.701 70.611 68.868 0.069 0.000 1.094 51 T HN 0.323 nan 8.240 nan 0.000 0.515 52 E N 0.045 120.305 120.200 0.101 0.000 2.077 52 E HA -0.207 4.137 4.350 -0.009 0.000 0.193 52 E C 1.797 178.485 176.600 0.146 0.000 0.989 52 E CA 1.366 57.837 56.400 0.119 0.000 0.800 52 E CB -0.032 29.728 29.700 0.100 0.000 0.746 52 E HN 0.791 nan 8.360 nan 0.000 0.452 53 E N 0.967 121.249 120.200 0.136 0.000 2.051 53 E HA -0.195 4.150 4.350 -0.009 0.000 0.192 53 E C 1.552 178.293 176.600 0.236 0.000 0.991 53 E CA 2.082 58.582 56.400 0.167 0.000 0.799 53 E CB -0.355 29.420 29.700 0.125 0.000 0.748 53 E HN 0.303 nan 8.360 nan 0.000 0.449 54 N N -0.458 118.372 118.700 0.218 0.000 2.120 54 N HA -0.100 4.635 4.740 -0.009 0.000 0.188 54 N C 1.882 177.610 175.510 0.363 0.000 1.024 54 N CA 1.473 54.711 53.050 0.314 0.000 0.852 54 N CB -0.054 38.583 38.487 0.251 0.000 1.003 54 N HN 0.088 nan 8.380 nan 0.000 0.424 55 R N 0.497 121.155 120.500 0.264 0.000 2.073 55 R HA -0.051 4.284 4.340 -0.009 0.000 0.234 55 R C 2.268 178.708 176.300 0.234 0.000 1.134 55 R CA 0.900 57.145 56.100 0.242 0.000 0.952 55 R CB -0.241 30.166 30.300 0.179 0.000 0.850 55 R HN 0.251 nan 8.270 nan 0.000 0.433 56 R N 0.288 120.941 120.500 0.255 0.000 2.083 56 R HA -0.183 4.151 4.340 -0.009 0.000 0.237 56 R C 2.124 178.592 176.300 0.279 0.000 1.137 56 R CA 1.705 57.988 56.100 0.305 0.000 0.951 56 R CB -0.360 30.107 30.300 0.278 0.000 0.851 56 R HN 0.179 nan 8.270 nan 0.000 0.434 57 F N 0.222 120.252 119.950 0.134 0.000 2.134 57 F HA -0.255 4.267 4.527 -0.009 0.000 0.299 57 F C 2.120 177.837 175.800 -0.139 0.000 1.097 57 F CA 1.802 59.842 58.000 0.067 0.000 1.264 57 F CB -0.465 38.637 39.000 0.170 0.000 1.001 57 F HN 0.121 nan 8.300 nan 0.000 0.479 58 Y N 0.377 120.579 120.300 -0.164 0.000 2.200 58 Y HA -0.230 4.315 4.550 -0.009 0.000 0.290 58 Y C 2.491 178.112 175.900 -0.465 0.000 1.137 58 Y CA 1.211 58.936 58.100 -0.625 0.000 1.163 58 Y CB -0.233 37.845 38.460 -0.638 0.000 0.988 58 Y HN -0.125 nan 8.280 nan 0.000 0.518 59 R N 0.708 120.939 120.500 -0.448 0.000 2.081 59 R HA -0.194 4.141 4.340 -0.009 0.000 0.235 59 R C 2.436 178.306 176.300 -0.718 0.000 1.131 59 R CA 1.856 57.604 56.100 -0.587 0.000 0.960 59 R CB -0.765 29.341 30.300 -0.324 0.000 0.856 59 R HN 0.537 nan 8.270 nan 0.000 0.436 60 Q N 0.277 119.699 119.800 -0.629 0.000 2.061 60 Q HA -0.188 4.146 4.340 -0.009 0.000 0.204 60 Q C 2.067 177.732 176.000 -0.558 0.000 0.984 60 Q CA 1.844 57.267 55.803 -0.633 0.000 0.846 60 Q CB -0.271 28.268 28.738 -0.331 0.000 0.902 60 Q HN 0.414 nan 8.270 nan 0.000 0.421 61 L N 0.403 121.249 121.223 -0.627 0.000 2.010 61 L HA -0.288 4.047 4.340 -0.009 0.000 0.219 61 L C 2.190 178.818 176.870 -0.404 0.000 1.077 61 L CA 1.719 56.235 54.840 -0.540 0.000 0.773 61 L CB -0.285 41.417 42.059 -0.595 0.000 0.892 61 L HN 0.354 nan 8.230 nan 0.000 0.436 62 L N -0.758 120.140 121.223 -0.542 0.000 2.131 62 L HA -0.158 4.176 4.340 -0.009 0.000 0.206 62 L C 2.331 179.013 176.870 -0.313 0.000 1.087 62 L CA 0.790 55.317 54.840 -0.523 0.000 0.767 62 L CB -0.332 41.196 42.059 -0.884 0.000 0.917 62 L HN 0.346 nan 8.230 nan 0.000 0.441 63 L N -0.377 120.606 121.223 -0.400 0.000 2.610 63 L HA -0.029 4.305 4.340 -0.009 0.000 0.232 63 L C 1.455 178.206 176.870 -0.199 0.000 1.149 63 L CA 0.747 55.404 54.840 -0.304 0.000 0.872 63 L CB -0.714 41.055 42.059 -0.483 0.000 0.992 63 L HN 0.366 nan 8.230 nan 0.000 0.447 64 T N -3.742 110.704 114.554 -0.180 0.000 3.200 64 T HA 0.494 4.838 4.350 -0.009 0.000 0.284 64 T C 0.623 175.289 174.700 -0.056 0.000 1.009 64 T CA -0.124 61.910 62.100 -0.111 0.000 0.907 64 T CB 0.288 69.077 68.868 -0.131 0.000 1.120 64 T HN 0.121 nan 8.240 nan 0.000 0.534 65 A N 2.564 125.379 122.820 -0.009 0.000 2.448 65 A HA 0.452 4.767 4.320 -0.009 0.000 0.239 65 A C 0.550 178.132 177.584 -0.002 0.000 1.080 65 A CA -0.337 51.716 52.037 0.027 0.000 0.779 65 A CB -0.284 18.786 19.000 0.117 0.000 1.026 65 A HN 0.724 nan 8.150 nan 0.000 0.499 66 D N 0.209 120.603 120.400 -0.009 0.000 2.419 66 D HA 0.041 4.676 4.640 -0.009 0.000 0.236 66 D C -0.040 176.246 176.300 -0.023 0.000 1.165 66 D CA 0.162 54.153 54.000 -0.014 0.000 0.882 66 D CB 0.242 41.036 40.800 -0.011 0.000 1.201 66 D HN 0.418 nan 8.370 nan 0.000 0.443 67 D N 0.025 120.415 120.400 -0.016 0.000 2.393 67 D HA -0.129 4.505 4.640 -0.009 0.000 0.220 67 D C 1.604 177.890 176.300 -0.022 0.000 0.974 67 D CA 0.683 54.673 54.000 -0.016 0.000 0.931 67 D CB -0.055 40.740 40.800 -0.009 0.000 0.889 67 D HN 0.411 nan 8.370 nan 0.000 0.512 68 R N -0.081 120.400 120.500 -0.031 0.000 2.189 68 R HA -0.058 4.277 4.340 -0.009 0.000 0.223 68 R C 2.181 178.450 176.300 -0.052 0.000 1.092 68 R CA 0.863 56.941 56.100 -0.036 0.000 0.989 68 R CB -0.135 30.142 30.300 -0.039 0.000 0.876 68 R HN 0.295 nan 8.270 nan 0.000 0.457 69 V N -1.107 118.763 119.914 -0.073 0.000 2.871 69 V HA -0.076 4.039 4.120 -0.009 0.000 0.256 69 V C 1.232 177.301 176.094 -0.042 0.000 1.082 69 V CA 1.328 63.570 62.300 -0.097 0.000 1.105 69 V CB -0.384 31.343 31.823 -0.160 0.000 0.713 69 V HN 0.083 nan 8.190 nan 0.000 0.473 70 N N 2.320 121.006 118.700 -0.025 0.000 2.091 70 N HA -0.109 4.625 4.740 -0.009 0.000 0.193 70 N C -0.322 175.184 175.510 -0.008 0.000 1.021 70 N CA 2.511 55.555 53.050 -0.010 0.000 0.862 70 N CB -1.630 36.852 38.487 -0.008 0.000 1.018 70 N HN 0.557 nan 8.380 nan 0.000 0.429 71 P HA 0.158 nan 4.420 nan 0.000 0.235 71 P C 0.562 177.864 177.300 0.002 0.000 1.177 71 P CA 0.692 63.789 63.100 -0.004 0.000 0.785 71 P CB 0.120 31.820 31.700 -0.001 0.000 0.885 72 C N -0.346 118.959 119.300 0.008 0.000 2.485 72 C HA 0.189 4.643 4.460 -0.009 0.000 0.278 72 C C 1.305 176.324 174.990 0.049 0.000 1.356 72 C CA -0.116 58.930 59.018 0.046 0.000 1.747 72 C CB -0.718 27.047 27.740 0.041 0.000 2.001 72 C HN 0.087 nan 8.230 nan 0.000 0.501 73 I N 2.237 122.820 120.570 0.023 0.000 2.307 73 I HA 0.268 4.433 4.170 -0.009 0.000 0.289 73 I C 1.330 177.430 176.117 -0.028 0.000 1.021 73 I CA 0.222 61.531 61.300 0.015 0.000 1.224 73 I CB 0.373 38.413 38.000 0.067 0.000 1.376 73 I HN 0.274 nan 8.210 nan 0.000 0.470 74 G N 4.676 113.420 108.800 -0.093 0.000 2.662 74 G HA2 0.368 4.322 3.960 -0.009 0.000 0.212 74 G HA3 0.368 4.322 3.960 -0.009 0.000 0.212 74 G C 0.598 175.450 174.900 -0.080 0.000 1.141 74 G CA 0.339 45.377 45.100 -0.104 0.000 0.797 74 G HN 0.748 nan 8.290 nan 0.000 0.531 75 G N -1.408 107.363 108.800 -0.050 0.000 2.673 75 G HA2 0.470 4.424 3.960 -0.009 0.000 0.292 75 G HA3 0.470 4.424 3.960 -0.009 0.000 0.292 75 G C -2.117 172.905 174.900 0.203 0.000 1.450 75 G CA -0.391 44.778 45.100 0.115 0.000 0.837 75 G HN 0.387 nan 8.290 nan 0.000 0.505 76 V N 1.600 121.685 119.914 0.284 0.000 2.525 76 V HA 0.423 4.537 4.120 -0.009 0.000 0.299 76 V C -0.056 176.085 176.094 0.079 0.000 1.034 76 V CA -0.589 61.796 62.300 0.142 0.000 0.863 76 V CB 1.507 33.343 31.823 0.022 0.000 0.999 76 V HN 0.673 nan 8.190 nan 0.000 0.423 77 I N 5.957 126.576 120.570 0.081 0.000 2.352 77 I HA 0.368 4.532 4.170 -0.009 0.000 0.290 77 I C -0.326 175.748 176.117 -0.072 0.000 1.036 77 I CA 0.029 61.297 61.300 -0.053 0.000 1.336 77 I CB 0.657 38.697 38.000 0.066 0.000 1.407 77 I HN 0.351 nan 8.210 nan 0.000 0.497 78 L N 6.030 127.166 121.223 -0.146 0.000 2.330 78 L HA 0.508 4.842 4.340 -0.009 0.000 0.271 78 L C -0.422 176.425 176.870 -0.039 0.000 1.013 78 L CA -0.765 54.026 54.840 -0.082 0.000 0.816 78 L CB 2.082 44.065 42.059 -0.126 0.000 1.287 78 L HN 0.428 nan 8.230 nan 0.000 0.435 79 F N 0.038 119.941 119.950 -0.079 0.000 2.375 79 F HA 0.161 4.682 4.527 -0.009 0.000 0.333 79 F C 1.602 177.400 175.800 -0.003 0.000 1.104 79 F CA 0.091 58.075 58.000 -0.026 0.000 1.149 79 F CB 0.859 39.870 39.000 0.018 0.000 1.190 79 F HN 0.575 nan 8.300 nan 0.000 0.533 80 H N 1.902 120.452 119.070 -0.867 0.000 2.330 80 H HA -0.281 4.269 4.556 -0.009 0.000 0.290 80 H C 2.078 177.380 175.328 -0.043 0.000 1.111 80 H CA 2.655 58.423 56.048 -0.466 0.000 1.226 80 H CB -0.022 29.432 29.762 -0.514 0.000 1.355 80 H HN 0.843 nan 8.280 nan 0.000 0.485 81 E N -0.973 119.349 120.200 0.203 0.000 2.012 81 E HA -0.188 4.156 4.350 -0.009 0.000 0.197 81 E C 2.064 178.777 176.600 0.189 0.000 1.007 81 E CA 2.045 58.625 56.400 0.301 0.000 0.816 81 E CB -0.155 29.801 29.700 0.427 0.000 0.762 81 E HN 0.589 nan 8.360 nan 0.000 0.451 82 T N 1.764 116.451 114.554 0.221 0.000 2.760 82 T HA -0.220 4.125 4.350 -0.009 0.000 0.269 82 T C 1.830 176.613 174.700 0.138 0.000 1.047 82 T CA 1.319 63.563 62.100 0.241 0.000 1.139 82 T CB -0.320 68.676 68.868 0.213 0.000 0.855 82 T HN 0.193 nan 8.240 nan 0.000 0.471 83 L N -0.329 120.840 121.223 -0.091 0.000 2.201 83 L HA -0.017 4.318 4.340 -0.009 0.000 0.212 83 L C 1.142 177.718 176.870 -0.489 0.000 1.105 83 L CA 1.494 56.124 54.840 -0.350 0.000 0.775 83 L CB -0.209 41.463 42.059 -0.644 0.000 0.913 83 L HN 0.255 nan 8.230 nan 0.000 0.440 84 Y N -0.716 119.488 120.300 -0.160 0.000 2.607 84 Y HA 0.337 4.882 4.550 -0.009 0.000 0.266 84 Y C 0.432 176.217 175.900 -0.192 0.000 1.178 84 Y CA -0.574 57.430 58.100 -0.160 0.000 1.226 84 Y CB -0.021 38.348 38.460 -0.152 0.000 1.144 84 Y HN 0.197 nan 8.280 nan 0.000 0.528 85 Q N 1.036 120.710 119.800 -0.210 0.000 2.235 85 Q HA 0.404 4.738 4.340 -0.009 0.000 0.256 85 Q C -0.560 174.884 176.000 -0.926 0.000 0.951 85 Q CA -0.784 54.733 55.803 -0.477 0.000 0.890 85 Q CB 1.821 30.292 28.738 -0.446 0.000 1.279 85 Q HN 0.227 nan 8.270 nan 0.000 0.444 86 K N 0.527 120.516 120.400 -0.685 0.000 2.156 86 K HA 0.678 4.992 4.320 -0.009 0.000 0.254 86 K C -0.779 175.545 176.600 -0.459 0.000 0.950 86 K CA -0.658 55.311 56.287 -0.530 0.000 0.849 86 K CB 1.543 33.914 32.500 -0.214 0.000 1.100 86 K HN 0.557 nan 8.250 nan 0.000 0.434 87 A N 1.207 123.951 122.820 -0.128 0.000 2.271 87 A HA 0.115 4.429 4.320 -0.009 0.000 0.288 87 A C 0.514 178.140 177.584 0.070 0.000 1.094 87 A CA -0.510 51.635 52.037 0.181 0.000 0.828 87 A CB 0.173 19.343 19.000 0.284 0.000 1.091 87 A HN 0.886 nan 8.150 nan 0.000 0.493 88 D N 0.616 121.069 120.400 0.089 0.000 2.254 88 D HA -0.212 4.422 4.640 -0.009 0.000 0.201 88 D C 0.843 177.171 176.300 0.046 0.000 0.998 88 D CA 2.058 56.099 54.000 0.069 0.000 0.885 88 D CB -0.168 40.681 40.800 0.081 0.000 0.915 88 D HN 0.762 nan 8.370 nan 0.000 0.460 89 D N -0.870 119.556 120.400 0.042 0.000 2.363 89 D HA 0.065 4.700 4.640 -0.009 0.000 0.226 89 D C 1.604 177.916 176.300 0.020 0.000 1.020 89 D CA 0.914 54.933 54.000 0.031 0.000 0.892 89 D CB -0.270 40.548 40.800 0.030 0.000 0.900 89 D HN 0.257 nan 8.370 nan 0.000 0.531 90 G N 0.016 108.823 108.800 0.011 0.000 2.176 90 G HA2 -0.323 3.631 3.960 -0.009 0.000 0.253 90 G HA3 -0.323 3.631 3.960 -0.009 0.000 0.253 90 G C 0.193 175.084 174.900 -0.015 0.000 0.979 90 G CA -0.157 44.939 45.100 -0.006 0.000 0.641 90 G HN 0.446 nan 8.290 nan 0.000 0.530 91 R N 0.991 121.491 120.500 -0.000 0.000 2.357 91 R HA 0.455 4.790 4.340 -0.009 0.000 0.296 91 R C -2.538 173.752 176.300 -0.015 0.000 1.052 91 R CA -1.708 54.395 56.100 0.004 0.000 0.988 91 R CB 0.746 31.064 30.300 0.030 0.000 1.025 91 R HN 0.096 nan 8.270 nan 0.000 0.469 92 P HA -0.024 nan 4.420 nan 0.000 0.271 92 P C 0.155 177.476 177.300 0.035 0.000 1.216 92 P CA -0.015 63.039 63.100 -0.076 0.000 0.771 92 P CB 0.357 32.023 31.700 -0.057 0.000 0.864 93 F N 4.106 124.015 119.950 -0.070 0.000 2.147 93 F HA -0.149 4.373 4.527 -0.009 0.000 0.301 93 F C -0.543 175.200 175.800 -0.095 0.000 1.084 93 F CA 1.622 59.570 58.000 -0.086 0.000 1.268 93 F CB -2.790 36.149 39.000 -0.102 0.000 1.009 93 F HN 0.425 nan 8.300 nan 0.000 0.486 94 P HA -0.148 nan 4.420 nan 0.000 0.216 94 P C 1.719 179.022 177.300 0.005 0.000 1.153 94 P CA 1.406 64.501 63.100 -0.009 0.000 0.848 94 P CB -0.086 31.566 31.700 -0.080 0.000 0.787 95 Q N -0.494 119.314 119.800 0.013 0.000 2.084 95 Q HA -0.095 4.240 4.340 -0.009 0.000 0.202 95 Q C 2.216 178.230 176.000 0.024 0.000 0.978 95 Q CA 1.228 57.039 55.803 0.013 0.000 0.844 95 Q CB -1.408 27.337 28.738 0.011 0.000 0.898 95 Q HN 0.170 nan 8.270 nan 0.000 0.426 96 V N 1.365 121.307 119.914 0.047 0.000 2.287 96 V HA -0.257 3.857 4.120 -0.009 0.000 0.248 96 V C 2.378 178.477 176.094 0.008 0.000 1.053 96 V CA 1.593 63.916 62.300 0.038 0.000 1.027 96 V CB -0.567 31.301 31.823 0.075 0.000 0.646 96 V HN 0.258 nan 8.190 nan 0.000 0.447 97 I N 0.570 121.141 120.570 0.001 0.000 2.179 97 I HA -0.250 3.914 4.170 -0.009 0.000 0.242 97 I C 2.594 178.713 176.117 0.004 0.000 1.088 97 I CA 1.826 63.119 61.300 -0.011 0.000 1.357 97 I CB -0.474 37.512 38.000 -0.022 0.000 1.051 97 I HN 0.421 nan 8.210 nan 0.000 0.409 98 K N 0.820 121.225 120.400 0.008 0.000 2.288 98 K HA -0.055 4.259 4.320 -0.009 0.000 0.201 98 K C 2.026 178.632 176.600 0.011 0.000 1.048 98 K CA 1.522 57.817 56.287 0.013 0.000 0.956 98 K CB -0.420 32.088 32.500 0.013 0.000 0.746 98 K HN 0.372 nan 8.250 nan 0.000 0.461 99 S N 1.984 117.689 115.700 0.009 0.000 2.383 99 S HA -0.074 4.390 4.470 -0.009 0.000 0.227 99 S C 1.592 176.195 174.600 0.005 0.000 1.026 99 S CA 0.578 58.782 58.200 0.007 0.000 0.981 99 S CB -0.209 62.996 63.200 0.008 0.000 0.818 99 S HN 0.316 nan 8.310 nan 0.000 0.472 100 K N 1.282 121.685 120.400 0.004 0.000 2.591 100 K HA 0.261 4.575 4.320 -0.009 0.000 0.197 100 K C 1.070 177.672 176.600 0.004 0.000 1.026 100 K CA 0.328 56.616 56.287 0.002 0.000 1.127 100 K CB -0.515 31.985 32.500 -0.001 0.000 0.871 100 K HN 0.602 nan 8.250 nan 0.000 0.507 101 G N 0.800 109.603 108.800 0.006 0.000 2.148 101 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.254 101 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.254 101 G C 0.271 175.178 174.900 0.011 0.000 0.981 101 G CA -0.067 45.038 45.100 0.007 0.000 0.670 101 G HN 0.507 nan 8.290 nan 0.000 0.528 102 G N -1.033 107.777 108.800 0.018 0.000 2.389 102 G HA2 0.670 4.625 3.960 -0.009 0.000 0.328 102 G HA3 0.670 4.625 3.960 -0.009 0.000 0.328 102 G C -0.159 174.775 174.900 0.057 0.000 1.133 102 G CA -0.153 44.966 45.100 0.032 0.000 0.891 102 G HN 0.865 nan 8.290 nan 0.000 0.485 103 V N 1.874 121.847 119.914 0.098 0.000 2.465 103 V HA 0.213 4.327 4.120 -0.009 0.000 0.279 103 V C 0.395 176.664 176.094 0.291 0.000 1.045 103 V CA -0.618 61.788 62.300 0.176 0.000 0.938 103 V CB 1.362 33.292 31.823 0.179 0.000 0.986 103 V HN 0.491 nan 8.190 nan 0.000 0.467 104 V N 4.477 124.463 119.914 0.120 0.000 2.530 104 V HA 0.636 4.750 4.120 -0.009 0.000 0.282 104 V C 0.872 176.691 176.094 -0.458 0.000 1.048 104 V CA 0.147 62.398 62.300 -0.081 0.000 0.997 104 V CB 1.071 32.821 31.823 -0.121 0.000 0.987 104 V HN 1.004 nan 8.190 nan 0.000 0.477 105 G N 3.513 111.734 108.800 -0.964 0.000 2.511 105 G HA2 0.741 4.695 3.960 -0.009 0.000 0.318 105 G HA3 0.741 4.695 3.960 -0.009 0.000 0.318 105 G C -1.583 172.846 174.900 -0.785 0.000 1.210 105 G CA -0.553 43.498 45.100 -1.749 0.000 0.969 105 G HN 0.558 nan 8.290 nan 0.000 0.484 106 I N 0.386 120.604 120.570 -0.586 0.000 2.686 106 I HA 0.519 4.684 4.170 -0.009 0.000 0.295 106 I C -0.580 175.415 176.117 -0.202 0.000 1.114 106 I CA -1.490 59.563 61.300 -0.412 0.000 1.038 106 I CB 2.178 39.818 38.000 -0.601 0.000 1.238 106 I HN 0.431 nan 8.210 nan 0.000 0.420 107 M N 8.279 127.790 119.600 -0.147 0.000 2.120 107 M HA 0.284 4.759 4.480 -0.009 0.000 0.354 107 M C -0.056 176.235 176.300 -0.015 0.000 1.287 107 M CA -0.069 55.213 55.300 -0.030 0.000 1.103 107 M CB 0.904 33.529 32.600 0.042 0.000 1.623 107 M HN 0.590 nan 8.290 nan 0.000 0.471 108 V N 1.977 121.934 119.914 0.072 0.000 3.605 108 V HA 0.228 4.342 4.120 -0.009 0.000 0.284 108 V C 0.258 176.357 176.094 0.009 0.000 1.386 108 V CA 0.021 62.415 62.300 0.157 0.000 1.053 108 V CB -0.673 31.372 31.823 0.370 0.000 0.857 108 V HN 0.800 nan 8.190 nan 0.000 0.436 109 D N 0.483 120.704 120.400 -0.299 0.000 2.354 109 D HA 0.269 4.903 4.640 -0.009 0.000 0.247 109 D C 0.333 176.366 176.300 -0.445 0.000 1.138 109 D CA -0.505 52.989 54.000 -0.843 0.000 0.958 109 D CB 0.978 40.757 40.800 -1.703 0.000 1.144 109 D HN 0.157 nan 8.370 nan 0.000 0.458 110 K N 0.526 120.667 120.400 -0.431 0.000 2.498 110 K HA 0.404 4.719 4.320 -0.009 0.000 0.207 110 K C 0.154 176.645 176.600 -0.183 0.000 1.033 110 K CA -0.233 55.929 56.287 -0.208 0.000 1.138 110 K CB 0.593 33.019 32.500 -0.123 0.000 0.860 110 K HN 0.707 nan 8.250 nan 0.000 0.490 111 G N 0.700 109.348 108.800 -0.254 0.000 2.603 111 G HA2 -0.196 3.758 3.960 -0.009 0.000 0.686 111 G HA3 -0.196 3.758 3.960 -0.009 0.000 0.686 111 G C -0.528 174.271 174.900 -0.167 0.000 1.286 111 G CA -0.649 44.345 45.100 -0.177 0.000 0.871 111 G HN 0.133 nan 8.290 nan 0.000 0.568 112 V N -1.778 118.069 119.914 -0.111 0.000 2.644 112 V HA 0.874 4.988 4.120 -0.009 0.000 0.295 112 V C 0.939 177.006 176.094 -0.046 0.000 1.053 112 V CA -0.062 62.193 62.300 -0.074 0.000 0.987 112 V CB 1.041 32.831 31.823 -0.055 0.000 1.006 112 V HN 2.103 nan 8.190 nan 0.000 0.472 113 V N 0.555 120.454 119.914 -0.026 0.000 2.823 113 V HA 0.725 4.839 4.120 -0.009 0.000 0.312 113 V C -2.813 173.279 176.094 -0.003 0.000 1.072 113 V CA -2.707 59.585 62.300 -0.013 0.000 0.937 113 V CB 1.516 33.336 31.823 -0.005 0.000 1.013 113 V HN 0.764 nan 8.190 nan 0.000 0.430 114 P HA 0.361 nan 4.420 nan 0.000 0.272 114 P C -0.853 176.451 177.300 0.007 0.000 1.223 114 P CA -0.063 63.039 63.100 0.003 0.000 0.784 114 P CB 0.466 32.167 31.700 0.002 0.000 0.923 115 L N 1.845 123.073 121.223 0.009 0.000 2.280 115 L HA 0.514 4.849 4.340 -0.009 0.000 0.287 115 L C 0.534 177.410 176.870 0.010 0.000 1.023 115 L CA -0.963 53.884 54.840 0.011 0.000 0.819 115 L CB 1.183 43.249 42.059 0.013 0.000 1.212 115 L HN 0.397 nan 8.230 nan 0.000 0.420 116 A N 2.403 125.228 122.820 0.009 0.000 2.462 116 A HA 0.485 4.799 4.320 -0.009 0.000 0.243 116 A C 1.199 178.788 177.584 0.008 0.000 1.076 116 A CA 0.671 52.712 52.037 0.008 0.000 0.773 116 A CB 0.199 19.204 19.000 0.007 0.000 1.010 116 A HN 1.136 nan 8.150 nan 0.000 0.493 117 G N 1.152 109.956 108.800 0.008 0.000 2.143 117 G HA2 -0.139 3.815 3.960 -0.009 0.000 0.249 117 G HA3 -0.139 3.815 3.960 -0.009 0.000 0.249 117 G C 0.469 175.374 174.900 0.009 0.000 0.981 117 G CA 1.267 46.371 45.100 0.007 0.000 0.665 117 G HN 2.142 nan 8.290 nan 0.000 0.528 118 T N -2.919 111.642 114.554 0.013 0.000 2.919 118 T HA 0.587 4.931 4.350 -0.009 0.000 0.282 118 T C 0.078 174.792 174.700 0.025 0.000 1.020 118 T CA -0.119 61.992 62.100 0.018 0.000 0.994 118 T CB 1.873 70.752 68.868 0.018 0.000 1.180 118 T HN 0.256 nan 8.240 nan 0.000 0.566 119 N N -0.155 118.567 118.700 0.036 0.000 3.229 119 N HA 0.430 5.165 4.740 -0.009 0.000 0.275 119 N C 1.106 176.633 175.510 0.029 0.000 1.225 119 N CA 0.437 53.512 53.050 0.042 0.000 1.119 119 N CB -0.761 37.769 38.487 0.071 0.000 1.392 119 N HN 1.154 nan 8.380 nan 0.000 0.520 120 G N 1.053 109.865 108.800 0.020 0.000 2.225 120 G HA2 -0.296 3.659 3.960 -0.009 0.000 0.267 120 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.267 120 G C -0.167 174.739 174.900 0.010 0.000 1.024 120 G CA 0.214 45.322 45.100 0.013 0.000 0.784 120 G HN 0.579 nan 8.290 nan 0.000 0.507 121 E N -0.209 119.998 120.200 0.013 0.000 2.312 121 E HA 0.671 5.016 4.350 -0.009 0.000 0.259 121 E C 0.761 177.365 176.600 0.007 0.000 1.122 121 E CA 0.111 56.517 56.400 0.010 0.000 0.922 121 E CB 1.065 30.774 29.700 0.014 0.000 1.109 121 E HN 0.479 nan 8.360 nan 0.000 0.442 122 T N -2.345 112.212 114.554 0.006 0.000 2.696 122 T HA 0.586 4.931 4.350 -0.009 0.000 0.291 122 T C -0.291 174.416 174.700 0.013 0.000 1.095 122 T CA -0.766 61.337 62.100 0.005 0.000 1.026 122 T CB 1.920 70.785 68.868 -0.004 0.000 1.390 122 T HN 0.440 nan 8.240 nan 0.000 0.513 123 T N -0.772 113.792 114.554 0.017 0.000 2.681 123 T HA 0.708 5.053 4.350 -0.009 0.000 0.296 123 T C -1.482 173.241 174.700 0.038 0.000 1.157 123 T CA -0.461 61.663 62.100 0.040 0.000 1.025 123 T CB 1.577 70.473 68.868 0.047 0.000 1.441 123 T HN 0.946 nan 8.240 nan 0.000 0.504 124 T N 2.086 116.696 114.554 0.094 0.000 2.876 124 T HA 0.630 4.975 4.350 -0.009 0.000 0.289 124 T C -0.974 173.804 174.700 0.131 0.000 1.014 124 T CA -0.813 61.312 62.100 0.041 0.000 0.986 124 T CB 1.559 70.421 68.868 -0.010 0.000 1.021 124 T HN 0.748 nan 8.240 nan 0.000 0.458 125 Q N 0.512 120.301 119.800 -0.018 0.000 2.351 125 Q HA 0.786 5.120 4.340 -0.009 0.000 0.273 125 Q C 0.304 176.271 176.000 -0.055 0.000 1.077 125 Q CA -1.192 54.645 55.803 0.057 0.000 0.843 125 Q CB 1.924 30.674 28.738 0.020 0.000 1.367 125 Q HN 0.885 nan 8.270 nan 0.000 0.449 126 G N 0.482 109.370 108.800 0.146 0.000 3.732 126 G HA2 -0.131 3.823 3.960 -0.009 0.000 0.220 126 G HA3 -0.131 3.823 3.960 -0.009 0.000 0.220 126 G C 0.497 175.605 174.900 0.346 0.000 0.903 126 G CA -0.074 45.099 45.100 0.122 0.000 0.896 126 G HN 0.516 nan 8.290 nan 0.000 0.685 127 L N 0.995 122.457 121.223 0.399 0.000 2.275 127 L HA 0.134 4.469 4.340 -0.009 0.000 0.215 127 L C 0.387 177.338 176.870 0.136 0.000 1.119 127 L CA 0.558 55.545 54.840 0.246 0.000 0.790 127 L CB -0.318 41.828 42.059 0.145 0.000 0.919 127 L HN 0.047 nan 8.230 nan 0.000 0.443 128 D N 1.091 121.556 120.400 0.109 0.000 2.382 128 D HA 0.260 4.894 4.640 -0.009 0.000 0.259 128 D C 1.221 177.548 176.300 0.046 0.000 1.224 128 D CA 1.104 55.140 54.000 0.061 0.000 0.894 128 D CB 0.725 41.551 40.800 0.044 0.000 1.127 128 D HN 0.271 nan 8.370 nan 0.000 0.487 129 G N 2.074 110.891 108.800 0.029 0.000 2.155 129 G HA2 -0.356 3.599 3.960 -0.009 0.000 0.257 129 G HA3 -0.356 3.599 3.960 -0.009 0.000 0.257 129 G C 1.057 175.963 174.900 0.010 0.000 0.983 129 G CA 0.456 45.561 45.100 0.009 0.000 0.676 129 G HN 0.510 nan 8.290 nan 0.000 0.528 130 L N 1.192 122.444 121.223 0.049 0.000 2.043 130 L HA -0.011 4.323 4.340 -0.009 0.000 0.212 130 L C 2.734 179.624 176.870 0.033 0.000 1.075 130 L CA 3.144 58.030 54.840 0.076 0.000 0.752 130 L CB -0.705 41.442 42.059 0.147 0.000 0.891 130 L HN 0.292 nan 8.230 nan 0.000 0.432 131 S N -0.473 115.237 115.700 0.016 0.000 2.368 131 S HA -0.153 4.311 4.470 -0.009 0.000 0.225 131 S C 1.703 176.288 174.600 -0.024 0.000 1.030 131 S CA 1.337 59.537 58.200 -0.000 0.000 0.999 131 S CB -0.356 62.842 63.200 -0.002 0.000 0.844 131 S HN 0.545 nan 8.310 nan 0.000 0.459 132 E N 1.379 121.556 120.200 -0.038 0.000 2.150 132 E HA -0.059 4.286 4.350 -0.009 0.000 0.193 132 E C 2.076 178.602 176.600 -0.124 0.000 0.985 132 E CA 0.763 57.126 56.400 -0.062 0.000 0.814 132 E CB -0.245 29.423 29.700 -0.054 0.000 0.752 132 E HN 0.485 nan 8.360 nan 0.000 0.466 133 R N 0.036 120.432 120.500 -0.172 0.000 2.093 133 R HA 0.038 4.372 4.340 -0.009 0.000 0.224 133 R C 2.526 178.564 176.300 -0.436 0.000 1.101 133 R CA 1.114 56.965 56.100 -0.416 0.000 0.979 133 R CB -0.322 29.760 30.300 -0.364 0.000 0.877 133 R HN 0.134 nan 8.270 nan 0.000 0.441 134 C N 0.097 119.331 119.300 -0.111 0.000 2.446 134 C HA 0.028 4.482 4.460 -0.009 0.000 0.277 134 C C 2.883 177.891 174.990 0.031 0.000 1.275 134 C CA 0.739 59.784 59.018 0.045 0.000 1.727 134 C CB -0.758 27.027 27.740 0.075 0.000 2.010 134 C HN 0.589 nan 8.230 nan 0.000 0.486 135 A N 0.188 123.000 122.820 -0.014 0.000 1.902 135 A HA -0.250 4.065 4.320 -0.009 0.000 0.217 135 A C 2.071 179.658 177.584 0.005 0.000 1.181 135 A CA 2.197 54.233 52.037 -0.001 0.000 0.623 135 A CB -0.667 18.325 19.000 -0.013 0.000 0.818 135 A HN 0.613 nan 8.150 nan 0.000 0.443 136 Q N -1.399 118.378 119.800 -0.038 0.000 2.083 136 Q HA -0.153 4.181 4.340 -0.009 0.000 0.198 136 Q C 1.739 177.798 176.000 0.098 0.000 0.969 136 Q CA 1.807 57.606 55.803 -0.007 0.000 0.838 136 Q CB -0.569 28.126 28.738 -0.072 0.000 0.900 136 Q HN 0.625 nan 8.270 nan 0.000 0.436 137 Y N 0.573 120.902 120.300 0.049 0.000 2.256 137 Y HA -0.141 4.403 4.550 -0.009 0.000 0.288 137 Y C 2.152 178.039 175.900 -0.023 0.000 1.155 137 Y CA 1.466 59.570 58.100 0.007 0.000 1.203 137 Y CB -0.591 37.869 38.460 0.001 0.000 0.980 137 Y HN 0.172 nan 8.280 nan 0.000 0.530 138 K N 0.796 121.288 120.400 0.154 0.000 2.097 138 K HA -0.132 4.182 4.320 -0.009 0.000 0.205 138 K C 2.067 178.702 176.600 0.057 0.000 1.050 138 K CA 1.234 57.570 56.287 0.081 0.000 0.938 138 K CB -0.164 32.373 32.500 0.061 0.000 0.718 138 K HN -0.118 nan 8.250 nan 0.000 0.442 139 K N 0.669 121.107 120.400 0.064 0.000 2.283 139 K HA -0.102 4.213 4.320 -0.009 0.000 0.202 139 K C -0.041 176.588 176.600 0.049 0.000 1.048 139 K CA 1.240 57.558 56.287 0.051 0.000 0.948 139 K CB 0.021 32.553 32.500 0.052 0.000 0.742 139 K HN 0.235 nan 8.250 nan 0.000 0.458 140 D N -0.534 119.899 120.400 0.056 0.000 2.427 140 D HA 0.134 4.768 4.640 -0.009 0.000 0.224 140 D C 0.711 176.972 176.300 -0.065 0.000 1.157 140 D CA 0.468 54.470 54.000 0.002 0.000 0.828 140 D CB 0.588 41.386 40.800 -0.005 0.000 0.974 140 D HN 0.371 nan 8.370 nan 0.000 0.498 141 G N 0.723 109.503 108.800 -0.033 0.000 2.176 141 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.253 141 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.253 141 G C 0.510 175.370 174.900 -0.067 0.000 0.979 141 G CA 0.022 45.094 45.100 -0.046 0.000 0.641 141 G HN 0.580 nan 8.290 nan 0.000 0.530 142 A N 0.075 122.845 122.820 -0.083 0.000 2.320 142 A HA 0.655 4.969 4.320 -0.009 0.000 0.287 142 A C 0.805 178.364 177.584 -0.041 0.000 1.181 142 A CA 0.397 52.355 52.037 -0.132 0.000 0.831 142 A CB 0.489 19.365 19.000 -0.206 0.000 1.102 142 A HN 0.195 nan 8.150 nan 0.000 0.513 143 D N 0.941 121.334 120.400 -0.012 0.000 2.454 143 D HA 0.175 4.809 4.640 -0.009 0.000 0.219 143 D C -0.230 176.187 176.300 0.195 0.000 1.081 143 D CA 0.857 54.917 54.000 0.100 0.000 0.867 143 D CB 0.400 41.285 40.800 0.141 0.000 1.054 143 D HN 0.626 nan 8.370 nan 0.000 0.500 144 F N 0.232 120.185 119.950 0.004 0.000 2.603 144 F HA 0.775 5.297 4.527 -0.008 0.000 0.317 144 F C -0.980 174.846 175.800 0.044 0.000 1.066 144 F CA -1.332 56.678 58.000 0.017 0.000 0.941 144 F CB 1.416 40.417 39.000 0.002 0.000 1.291 144 F HN -0.228 nan 8.300 nan 0.000 0.472 145 A N 1.961 124.920 122.820 0.231 0.000 2.387 145 A HA 0.837 5.152 4.320 -0.009 0.000 0.303 145 A C -1.431 176.369 177.584 0.361 0.000 1.145 145 A CA -0.904 51.257 52.037 0.208 0.000 0.801 145 A CB 1.996 21.191 19.000 0.326 0.000 1.342 145 A HN 0.830 nan 8.150 nan 0.000 0.440 146 K N 0.746 121.329 120.400 0.305 0.000 2.501 146 K HA 0.357 4.672 4.320 -0.009 0.000 0.252 146 K C -2.376 174.303 176.600 0.132 0.000 0.934 146 K CA -0.312 56.127 56.287 0.254 0.000 0.797 146 K CB 1.883 34.479 32.500 0.160 0.000 1.270 146 K HN 0.816 nan 8.250 nan 0.000 0.431 147 W N 5.997 127.129 121.300 -0.280 0.000 3.042 147 W HA 0.407 5.061 4.660 -0.009 0.000 0.337 147 W C -1.506 174.836 176.519 -0.294 0.000 1.086 147 W CA -0.582 56.445 57.345 -0.531 0.000 1.236 147 W CB 1.458 30.021 29.460 -1.495 0.000 1.381 147 W HN 0.708 nan 8.180 nan 0.000 0.472 148 R N 4.870 125.240 120.500 -0.217 0.000 2.393 148 R HA 0.642 4.977 4.340 -0.009 0.000 0.310 148 R C -1.480 174.783 176.300 -0.063 0.000 0.968 148 R CA -0.121 55.931 56.100 -0.081 0.000 0.867 148 R CB 1.190 31.430 30.300 -0.099 0.000 1.124 148 R HN 0.448 nan 8.270 nan 0.000 0.450 149 C N 5.023 124.354 119.300 0.052 0.000 2.316 149 C HA 0.380 4.835 4.460 -0.009 0.000 0.324 149 C C -0.381 174.620 174.990 0.017 0.000 1.226 149 C CA -0.732 58.323 59.018 0.063 0.000 1.450 149 C CB 1.144 28.956 27.740 0.121 0.000 2.123 149 C HN 0.562 nan 8.230 nan 0.000 0.454 150 V N 6.043 125.956 119.914 -0.003 0.000 2.432 150 V HA 0.454 4.568 4.120 -0.009 0.000 0.275 150 V C 0.066 176.157 176.094 -0.006 0.000 1.043 150 V CA -0.219 62.076 62.300 -0.009 0.000 0.925 150 V CB 0.939 32.751 31.823 -0.019 0.000 0.985 150 V HN 0.590 nan 8.190 nan 0.000 0.466 151 L N 4.102 125.319 121.223 -0.011 0.000 2.286 151 L HA 0.742 5.076 4.340 -0.009 0.000 0.265 151 L C -0.249 176.607 176.870 -0.022 0.000 1.012 151 L CA -0.710 54.121 54.840 -0.015 0.000 0.818 151 L CB 1.999 44.045 42.059 -0.021 0.000 1.337 151 L HN 0.669 nan 8.230 nan 0.000 0.438 152 K N 0.649 121.033 120.400 -0.026 0.000 2.527 152 K HA 0.599 4.914 4.320 -0.009 0.000 0.260 152 K C -1.605 174.964 176.600 -0.052 0.000 0.937 152 K CA -0.550 55.718 56.287 -0.033 0.000 0.826 152 K CB 2.457 34.948 32.500 -0.015 0.000 1.359 152 K HN 0.461 nan 8.250 nan 0.000 0.434 153 I N 2.580 123.098 120.570 -0.088 0.000 2.359 153 I HA 0.554 4.719 4.170 -0.009 0.000 0.294 153 I C 0.440 176.520 176.117 -0.062 0.000 0.987 153 I CA -0.416 60.804 61.300 -0.133 0.000 1.225 153 I CB 1.753 39.520 38.000 -0.388 0.000 1.366 153 I HN 0.814 nan 8.210 nan 0.000 0.466 154 G N 3.523 112.296 108.800 -0.045 0.000 2.619 154 G HA2 0.171 4.125 3.960 -0.009 0.000 0.305 154 G HA3 0.171 4.125 3.960 -0.009 0.000 0.305 154 G C 0.090 174.942 174.900 -0.081 0.000 1.330 154 G CA -0.389 44.687 45.100 -0.040 0.000 0.789 154 G HN 0.612 nan 8.290 nan 0.000 0.487 155 E N -1.011 119.087 120.200 -0.170 0.000 2.171 155 E HA -0.194 4.151 4.350 -0.009 0.000 0.197 155 E C 0.462 176.793 176.600 -0.448 0.000 0.997 155 E CA 1.472 57.656 56.400 -0.360 0.000 0.810 155 E CB -0.005 29.365 29.700 -0.550 0.000 0.738 155 E HN 0.434 nan 8.360 nan 0.000 0.467 156 H N -0.711 118.367 119.070 0.014 0.000 2.665 156 H HA 0.213 4.764 4.556 -0.009 0.000 0.248 156 H C -0.651 174.684 175.328 0.011 0.000 1.175 156 H CA 0.436 56.492 56.048 0.014 0.000 0.952 156 H CB 0.446 30.215 29.762 0.013 0.000 1.883 156 H HN 0.063 nan 8.280 nan 0.000 0.623 157 T N -1.497 113.099 114.554 0.069 0.000 2.900 157 T HA 0.519 4.863 4.350 -0.009 0.000 0.295 157 T C -3.178 171.528 174.700 0.010 0.000 1.044 157 T CA -2.317 59.806 62.100 0.038 0.000 0.995 157 T CB 3.166 72.045 68.868 0.019 0.000 1.072 157 T HN -0.212 nan 8.240 nan 0.000 0.473 158 P HA 0.334 nan 4.420 nan 0.000 0.278 158 P C -0.186 177.128 177.300 0.025 0.000 1.238 158 P CA -0.461 62.644 63.100 0.008 0.000 0.794 158 P CB 0.630 32.324 31.700 -0.011 0.000 0.955 159 S N 1.088 116.804 115.700 0.026 0.000 2.646 159 S HA 0.504 4.968 4.470 -0.009 0.000 0.276 159 S C 1.434 176.043 174.600 0.015 0.000 1.222 159 S CA -0.087 58.130 58.200 0.029 0.000 1.014 159 S CB 0.963 64.181 63.200 0.029 0.000 0.991 159 S HN 0.446 nan 8.310 nan 0.000 0.533 160 A N 1.123 123.951 122.820 0.014 0.000 1.927 160 A HA -0.129 4.186 4.320 -0.009 0.000 0.220 160 A C 2.009 179.596 177.584 0.005 0.000 1.185 160 A CA 1.904 53.945 52.037 0.007 0.000 0.639 160 A CB -1.091 17.914 19.000 0.008 0.000 0.820 160 A HN 0.942 nan 8.150 nan 0.000 0.451 161 L N -0.518 120.709 121.223 0.007 0.000 2.027 161 L HA -0.027 4.307 4.340 -0.009 0.000 0.206 161 L C 2.731 179.606 176.870 0.007 0.000 1.074 161 L CA 2.256 57.100 54.840 0.007 0.000 0.745 161 L CB -0.821 41.243 42.059 0.008 0.000 0.898 161 L HN 0.344 nan 8.230 nan 0.000 0.433 162 A N -0.320 122.505 122.820 0.008 0.000 1.902 162 A HA -0.178 4.137 4.320 -0.009 0.000 0.217 162 A C 2.269 179.854 177.584 0.002 0.000 1.181 162 A CA 2.094 54.136 52.037 0.007 0.000 0.623 162 A CB -0.849 18.156 19.000 0.008 0.000 0.818 162 A HN 0.519 nan 8.150 nan 0.000 0.443 163 I N -0.831 119.737 120.570 -0.004 0.000 2.163 163 I HA -0.278 3.886 4.170 -0.009 0.000 0.240 163 I C 2.770 178.879 176.117 -0.014 0.000 1.081 163 I CA 1.873 63.165 61.300 -0.014 0.000 1.353 163 I CB -0.369 37.620 38.000 -0.019 0.000 1.054 163 I HN 0.500 nan 8.210 nan 0.000 0.407 164 M N 0.532 120.128 119.600 -0.007 0.000 2.080 164 M HA -0.236 4.239 4.480 -0.009 0.000 0.260 164 M C 2.255 178.554 176.300 -0.002 0.000 1.068 164 M CA 1.914 57.212 55.300 -0.004 0.000 1.109 164 M CB -0.280 32.321 32.600 0.002 0.000 1.342 164 M HN 0.139 nan 8.290 nan 0.000 0.405 165 E N 1.038 121.240 120.200 0.003 0.000 2.031 165 E HA -0.173 4.171 4.350 -0.009 0.000 0.193 165 E C 1.661 178.265 176.600 0.007 0.000 0.994 165 E CA 1.561 57.967 56.400 0.009 0.000 0.800 165 E CB -0.514 29.196 29.700 0.016 0.000 0.752 165 E HN 0.582 nan 8.360 nan 0.000 0.447 166 N N 0.595 119.300 118.700 0.009 0.000 2.120 166 N HA -0.106 4.628 4.740 -0.009 0.000 0.188 166 N C 1.627 177.123 175.510 -0.023 0.000 1.024 166 N CA 1.479 54.540 53.050 0.018 0.000 0.852 166 N CB -0.520 37.981 38.487 0.024 0.000 1.003 166 N HN 0.177 nan 8.380 nan 0.000 0.424 167 A N 0.655 123.450 122.820 -0.042 0.000 1.940 167 A HA -0.184 4.130 4.320 -0.009 0.000 0.219 167 A C 2.150 179.673 177.584 -0.101 0.000 1.176 167 A CA 1.878 53.868 52.037 -0.078 0.000 0.631 167 A CB -0.788 18.174 19.000 -0.064 0.000 0.814 167 A HN 0.398 nan 8.150 nan 0.000 0.446 168 N N -0.654 118.003 118.700 -0.073 0.000 2.216 168 N HA -0.091 4.644 4.740 -0.009 0.000 0.183 168 N C 1.470 176.854 175.510 -0.210 0.000 1.017 168 N CA 1.354 54.344 53.050 -0.100 0.000 0.861 168 N CB -0.236 38.248 38.487 -0.005 0.000 0.986 168 N HN 0.116 nan 8.380 nan 0.000 0.428 169 V N 0.416 120.244 119.914 -0.143 0.000 2.427 169 V HA -0.099 4.015 4.120 -0.009 0.000 0.248 169 V C 2.098 177.950 176.094 -0.404 0.000 1.051 169 V CA 1.189 63.375 62.300 -0.189 0.000 1.048 169 V CB -0.342 31.485 31.823 0.007 0.000 0.666 169 V HN 0.357 nan 8.190 nan 0.000 0.456 170 L N -0.227 120.802 121.223 -0.324 0.000 2.017 170 L HA -0.131 4.204 4.340 -0.009 0.000 0.208 170 L C 2.693 179.397 176.870 -0.276 0.000 1.073 170 L CA 1.720 56.360 54.840 -0.333 0.000 0.745 170 L CB -0.723 41.230 42.059 -0.176 0.000 0.894 170 L HN 0.396 nan 8.230 nan 0.000 0.432 171 A N -0.584 122.033 122.820 -0.338 0.000 1.972 171 A HA -0.165 4.150 4.320 -0.009 0.000 0.219 171 A C 2.340 179.617 177.584 -0.511 0.000 1.169 171 A CA 1.126 52.919 52.037 -0.407 0.000 0.635 171 A CB -0.342 18.374 19.000 -0.473 0.000 0.810 171 A HN 0.235 nan 8.150 nan 0.000 0.446 172 R N -1.295 118.867 120.500 -0.562 0.000 2.066 172 R HA -0.143 4.191 4.340 -0.009 0.000 0.232 172 R C 2.113 178.227 176.300 -0.309 0.000 1.131 172 R CA 1.783 57.637 56.100 -0.409 0.000 0.955 172 R CB -1.237 28.872 30.300 -0.319 0.000 0.851 172 R HN 0.785 nan 8.270 nan 0.000 0.432 173 Y N 1.177 121.135 120.300 -0.570 0.000 2.128 173 Y HA -0.210 4.335 4.550 -0.009 0.000 0.284 173 Y C 2.163 177.882 175.900 -0.303 0.000 1.154 173 Y CA 1.506 59.257 58.100 -0.583 0.000 1.149 173 Y CB -0.598 37.166 38.460 -1.161 0.000 0.976 173 Y HN 0.046 nan 8.280 nan 0.000 0.505 174 A N -0.147 122.257 122.820 -0.692 0.000 1.858 174 A HA -0.219 4.095 4.320 -0.009 0.000 0.216 174 A C 2.545 179.927 177.584 -0.337 0.000 1.190 174 A CA 2.148 53.808 52.037 -0.630 0.000 0.617 174 A CB -1.636 17.146 19.000 -0.363 0.000 0.827 174 A HN 0.571 nan 8.150 nan 0.000 0.443 175 S N -0.439 115.127 115.700 -0.222 0.000 2.372 175 S HA -0.193 4.271 4.470 -0.009 0.000 0.227 175 S C 1.898 176.440 174.600 -0.098 0.000 1.044 175 S CA 1.782 59.919 58.200 -0.105 0.000 1.050 175 S CB -0.562 62.606 63.200 -0.054 0.000 0.901 175 S HN 0.470 nan 8.310 nan 0.000 0.447 176 I N 0.567 121.062 120.570 -0.125 0.000 2.179 176 I HA -0.224 3.941 4.170 -0.009 0.000 0.242 176 I C 2.615 178.684 176.117 -0.081 0.000 1.088 176 I CA 1.007 62.261 61.300 -0.078 0.000 1.357 176 I CB -0.556 37.412 38.000 -0.053 0.000 1.051 176 I HN 0.423 nan 8.210 nan 0.000 0.409 177 C N 0.479 119.685 119.300 -0.157 0.000 2.393 177 C HA -0.218 4.237 4.460 -0.009 0.000 0.276 177 C C 2.844 177.789 174.990 -0.075 0.000 1.215 177 C CA 1.059 60.000 59.018 -0.128 0.000 1.743 177 C CB -1.181 26.389 27.740 -0.284 0.000 2.044 177 C HN 0.519 nan 8.230 nan 0.000 0.464 178 Q N -0.288 119.458 119.800 -0.089 0.000 2.234 178 Q HA -0.201 4.133 4.340 -0.009 0.000 0.206 178 Q C 2.155 178.140 176.000 -0.025 0.000 0.980 178 Q CA 1.039 56.821 55.803 -0.036 0.000 0.869 178 Q CB -0.243 28.487 28.738 -0.015 0.000 0.912 178 Q HN 0.688 nan 8.270 nan 0.000 0.436 179 Q N 0.100 119.883 119.800 -0.028 0.000 2.435 179 Q HA -0.028 4.307 4.340 -0.009 0.000 0.207 179 Q C 0.317 176.310 176.000 -0.011 0.000 0.956 179 Q CA 0.865 56.658 55.803 -0.018 0.000 0.917 179 Q CB 0.131 28.860 28.738 -0.014 0.000 0.997 179 Q HN 0.494 nan 8.270 nan 0.000 0.497 180 N N -1.158 117.538 118.700 -0.006 0.000 2.234 180 N HA 0.204 4.938 4.740 -0.009 0.000 0.227 180 N C 0.572 176.091 175.510 0.016 0.000 1.151 180 N CA 0.358 53.412 53.050 0.007 0.000 0.865 180 N CB 1.296 39.792 38.487 0.015 0.000 1.066 180 N HN 0.211 nan 8.380 nan 0.000 0.515 181 G N 0.742 109.547 108.800 0.009 0.000 2.184 181 G HA2 -0.260 3.695 3.960 -0.009 0.000 0.264 181 G HA3 -0.260 3.695 3.960 -0.009 0.000 0.264 181 G C 0.101 175.023 174.900 0.037 0.000 0.975 181 G CA -0.142 44.970 45.100 0.019 0.000 0.642 181 G HN 0.228 nan 8.290 nan 0.000 0.536 182 I N 1.373 121.966 120.570 0.038 0.000 2.441 182 I HA 0.290 4.455 4.170 -0.009 0.000 0.287 182 I C 0.995 177.140 176.117 0.047 0.000 1.049 182 I CA -0.481 60.855 61.300 0.060 0.000 1.381 182 I CB 1.339 39.380 38.000 0.068 0.000 1.409 182 I HN -0.126 nan 8.210 nan 0.000 0.523 183 V N 9.347 129.320 119.914 0.098 0.000 2.432 183 V HA 0.207 4.321 4.120 -0.009 0.000 0.271 183 V C -1.913 174.231 176.094 0.084 0.000 1.046 183 V CA -1.286 61.060 62.300 0.077 0.000 0.945 183 V CB 1.223 33.097 31.823 0.085 0.000 0.992 183 V HN 0.606 nan 8.190 nan 0.000 0.471 184 P HA 0.384 nan 4.420 nan 0.000 0.292 184 P C -0.760 176.593 177.300 0.087 0.000 1.287 184 P CA -0.292 62.761 63.100 -0.078 0.000 0.800 184 P CB 1.323 32.739 31.700 -0.473 0.000 0.945 185 I N 3.840 124.580 120.570 0.283 0.000 2.307 185 I HA 0.164 4.329 4.170 -0.009 0.000 0.289 185 I C 0.331 176.603 176.117 0.258 0.000 1.021 185 I CA -1.086 60.334 61.300 0.199 0.000 1.224 185 I CB 1.569 39.686 38.000 0.195 0.000 1.376 185 I HN 0.036 nan 8.210 nan 0.000 0.470 186 V N 5.842 125.836 119.914 0.132 0.000 2.470 186 V HA 0.110 4.224 4.120 -0.009 0.000 0.276 186 V C 0.522 176.641 176.094 0.041 0.000 1.040 186 V CA -0.324 62.032 62.300 0.094 0.000 1.008 186 V CB 0.813 32.602 31.823 -0.055 0.000 0.990 186 V HN 0.770 nan 8.190 nan 0.000 0.477 187 E N 7.301 127.540 120.200 0.064 0.000 2.751 187 E HA 0.286 4.630 4.350 -0.009 0.000 0.219 187 E C -2.477 174.139 176.600 0.027 0.000 1.060 187 E CA -1.938 54.485 56.400 0.039 0.000 0.893 187 E CB 1.301 31.034 29.700 0.056 0.000 1.300 187 E HN 0.541 nan 8.360 nan 0.000 0.433 188 P HA 0.089 nan 4.420 nan 0.000 0.238 188 P C -0.648 176.648 177.300 -0.006 0.000 1.794 188 P CA -0.108 62.982 63.100 -0.017 0.000 1.088 188 P CB -0.029 31.635 31.700 -0.060 0.000 1.923 189 E N 3.354 123.558 120.200 0.007 0.000 2.217 189 E HA 0.173 4.518 4.350 -0.009 0.000 0.279 189 E C -0.487 176.112 176.600 -0.001 0.000 1.068 189 E CA -0.473 55.933 56.400 0.011 0.000 0.882 189 E CB 0.251 29.961 29.700 0.015 0.000 1.039 189 E HN 0.386 nan 8.360 nan 0.000 0.418 190 I N 6.859 127.429 120.570 0.000 0.000 2.307 190 I HA 0.128 4.292 4.170 -0.009 0.000 0.287 190 I C 0.142 176.251 176.117 -0.014 0.000 1.054 190 I CA -0.621 60.670 61.300 -0.016 0.000 1.218 190 I CB 0.567 38.553 38.000 -0.024 0.000 1.398 190 I HN 0.492 nan 8.210 nan 0.000 0.475 191 L N 8.722 129.931 121.223 -0.023 0.000 2.615 191 L HA -0.013 4.321 4.340 -0.009 0.000 0.284 191 L C -0.879 175.973 176.870 -0.031 0.000 1.237 191 L CA -0.613 54.206 54.840 -0.035 0.000 0.905 191 L CB 0.227 42.267 42.059 -0.032 0.000 1.149 191 L HN 0.460 nan 8.230 nan 0.000 0.499 192 P HA -0.016 nan 4.420 nan 0.000 0.245 192 P C -0.221 176.921 177.300 -0.262 0.000 1.206 192 P CA 0.122 63.076 63.100 -0.242 0.000 0.781 192 P CB 0.198 31.515 31.700 -0.637 0.000 0.994 193 D N 1.351 121.656 120.400 -0.158 0.000 2.450 193 D HA 0.337 4.972 4.640 -0.009 0.000 0.247 193 D C 1.316 177.646 176.300 0.051 0.000 1.162 193 D CA 1.414 55.382 54.000 -0.053 0.000 0.879 193 D CB 0.624 41.412 40.800 -0.021 0.000 1.163 193 D HN 0.212 nan 8.370 nan 0.000 0.472 194 G N 2.146 110.967 108.800 0.035 0.000 2.347 194 G HA2 -0.071 3.884 3.960 -0.009 0.000 0.341 194 G HA3 -0.071 3.884 3.960 -0.009 0.000 0.341 194 G C -0.363 174.516 174.900 -0.035 0.000 1.287 194 G CA -0.263 44.876 45.100 0.065 0.000 0.984 194 G HN 0.428 nan 8.290 nan 0.000 0.526 195 D N -0.855 119.540 120.400 -0.007 0.000 2.433 195 D HA 0.039 4.673 4.640 -0.009 0.000 0.211 195 D C 0.896 177.160 176.300 -0.059 0.000 1.114 195 D CA 0.202 54.175 54.000 -0.044 0.000 0.837 195 D CB -0.396 40.407 40.800 0.004 0.000 0.984 195 D HN 0.825 nan 8.370 nan 0.000 0.505 196 H N 1.276 120.364 119.070 0.029 0.000 2.852 196 H HA 0.165 4.716 4.556 -0.009 0.000 0.362 196 H C -0.169 175.189 175.328 0.051 0.000 1.122 196 H CA 0.132 56.198 56.048 0.031 0.000 1.419 196 H CB 0.630 30.402 29.762 0.018 0.000 1.401 196 H HN 0.004 nan 8.280 nan 0.000 0.609 197 D N 1.609 122.091 120.400 0.135 0.000 2.539 197 D HA 0.022 4.656 4.640 -0.009 0.000 0.276 197 D C 1.451 177.787 176.300 0.061 0.000 1.206 197 D CA -0.902 53.160 54.000 0.104 0.000 1.081 197 D CB 0.665 41.583 40.800 0.196 0.000 1.142 197 D HN 0.440 nan 8.370 nan 0.000 0.595 198 L N -0.067 121.051 121.223 -0.175 0.000 1.990 198 L HA -0.160 4.174 4.340 -0.009 0.000 0.213 198 L C 2.147 178.987 176.870 -0.050 0.000 1.072 198 L CA 2.051 56.732 54.840 -0.265 0.000 0.755 198 L CB -0.719 40.937 42.059 -0.672 0.000 0.889 198 L HN 0.428 nan 8.230 nan 0.000 0.432 199 K N -0.996 119.403 120.400 -0.001 0.000 2.020 199 K HA -0.288 4.027 4.320 -0.009 0.000 0.212 199 K C 2.292 178.945 176.600 0.089 0.000 1.050 199 K CA 2.158 58.474 56.287 0.048 0.000 0.929 199 K CB -0.334 32.195 32.500 0.048 0.000 0.714 199 K HN 0.240 nan 8.250 nan 0.000 0.443 200 R N 0.762 121.319 120.500 0.095 0.000 2.073 200 R HA -0.175 4.159 4.340 -0.009 0.000 0.234 200 R C 2.529 178.893 176.300 0.107 0.000 1.134 200 R CA 1.905 58.070 56.100 0.108 0.000 0.952 200 R CB -0.787 29.572 30.300 0.099 0.000 0.850 200 R HN 0.409 nan 8.270 nan 0.000 0.433 201 C N 0.570 119.933 119.300 0.105 0.000 2.413 201 C HA -0.142 4.312 4.460 -0.009 0.000 0.277 201 C C 2.768 177.789 174.990 0.052 0.000 1.228 201 C CA 1.644 60.688 59.018 0.044 0.000 1.731 201 C CB -1.023 26.800 27.740 0.138 0.000 2.042 201 C HN 0.698 nan 8.230 nan 0.000 0.468 202 Q N -1.394 118.449 119.800 0.072 0.000 2.077 202 Q HA -0.288 4.047 4.340 -0.009 0.000 0.206 202 Q C 2.156 178.211 176.000 0.090 0.000 0.989 202 Q CA 2.490 58.336 55.803 0.072 0.000 0.853 202 Q CB -0.625 28.156 28.738 0.070 0.000 0.907 202 Q HN 0.871 nan 8.270 nan 0.000 0.418 203 Y N 0.336 120.639 120.300 0.005 0.000 2.114 203 Y HA -0.260 4.285 4.550 -0.009 0.000 0.282 203 Y C 1.983 177.882 175.900 -0.003 0.000 1.165 203 Y CA 1.812 59.915 58.100 0.006 0.000 1.148 203 Y CB -0.346 38.117 38.460 0.005 0.000 0.972 203 Y HN -0.016 nan 8.280 nan 0.000 0.504 204 V N -0.626 119.287 119.914 -0.002 0.000 2.427 204 V HA -0.286 3.829 4.120 -0.009 0.000 0.248 204 V C 2.231 178.262 176.094 -0.104 0.000 1.051 204 V CA 2.315 64.558 62.300 -0.095 0.000 1.048 204 V CB -1.066 30.732 31.823 -0.041 0.000 0.666 204 V HN 0.479 nan 8.190 nan 0.000 0.456 205 T N -0.352 114.171 114.554 -0.052 0.000 2.788 205 T HA -0.209 4.136 4.350 -0.009 0.000 0.268 205 T C 1.788 176.463 174.700 -0.042 0.000 1.044 205 T CA 1.609 63.691 62.100 -0.029 0.000 1.139 205 T CB -0.223 68.652 68.868 0.012 0.000 0.867 205 T HN 0.584 nan 8.240 nan 0.000 0.454 206 E N 0.496 120.655 120.200 -0.068 0.000 2.110 206 E HA -0.106 4.238 4.350 -0.009 0.000 0.193 206 E C 2.349 178.888 176.600 -0.100 0.000 0.988 206 E CA 0.719 57.078 56.400 -0.069 0.000 0.804 206 E CB 0.087 29.740 29.700 -0.078 0.000 0.745 206 E HN 0.262 nan 8.360 nan 0.000 0.458 207 K N 0.372 120.663 120.400 -0.180 0.000 2.076 207 K HA -0.031 4.284 4.320 -0.009 0.000 0.204 207 K C 2.264 178.811 176.600 -0.089 0.000 1.051 207 K CA 0.543 56.732 56.287 -0.163 0.000 0.949 207 K CB -0.586 31.765 32.500 -0.250 0.000 0.726 207 K HN 0.038 nan 8.250 nan 0.000 0.443 208 V N 1.855 121.720 119.914 -0.081 0.000 2.255 208 V HA -0.243 3.872 4.120 -0.009 0.000 0.247 208 V C 2.378 178.443 176.094 -0.049 0.000 1.051 208 V CA 1.537 63.802 62.300 -0.059 0.000 1.018 208 V CB -0.421 31.370 31.823 -0.053 0.000 0.641 208 V HN 0.087 nan 8.190 nan 0.000 0.445 209 L N 0.146 121.357 121.223 -0.021 0.000 2.093 209 L HA -0.044 4.290 4.340 -0.009 0.000 0.208 209 L C 2.559 179.497 176.870 0.114 0.000 1.085 209 L CA 2.092 56.953 54.840 0.035 0.000 0.755 209 L CB -1.410 40.710 42.059 0.101 0.000 0.904 209 L HN 0.295 nan 8.230 nan 0.000 0.435 210 A N -0.641 122.220 122.820 0.068 0.000 1.877 210 A HA -0.143 4.171 4.320 -0.009 0.000 0.216 210 A C 2.507 180.124 177.584 0.054 0.000 1.186 210 A CA 1.802 53.885 52.037 0.078 0.000 0.620 210 A CB -0.876 18.137 19.000 0.022 0.000 0.822 210 A HN 0.377 nan 8.150 nan 0.000 0.443 211 A N -0.616 122.205 122.820 0.002 0.000 1.877 211 A HA -0.006 4.308 4.320 -0.009 0.000 0.216 211 A C 2.240 179.795 177.584 -0.048 0.000 1.186 211 A CA 1.762 53.788 52.037 -0.018 0.000 0.620 211 A CB -1.072 17.909 19.000 -0.032 0.000 0.822 211 A HN 0.393 nan 8.150 nan 0.000 0.443 212 V N -1.352 118.496 119.914 -0.110 0.000 2.282 212 V HA -0.332 3.783 4.120 -0.009 0.000 0.249 212 V C 2.391 178.288 176.094 -0.328 0.000 1.057 212 V CA 2.280 64.431 62.300 -0.249 0.000 1.032 212 V CB -0.976 30.621 31.823 -0.375 0.000 0.645 212 V HN 0.704 nan 8.190 nan 0.000 0.447 213 Y N -0.074 120.207 120.300 -0.032 0.000 2.314 213 Y HA -0.184 4.361 4.550 -0.008 0.000 0.293 213 Y C 2.475 178.368 175.900 -0.011 0.000 1.129 213 Y CA 1.717 59.800 58.100 -0.027 0.000 1.201 213 Y CB -0.182 38.259 38.460 -0.032 0.000 0.999 213 Y HN 0.160 nan 8.280 nan 0.000 0.541 214 K N 0.961 121.423 120.400 0.102 0.000 2.097 214 K HA -0.102 4.213 4.320 -0.009 0.000 0.205 214 K C 2.088 178.713 176.600 0.041 0.000 1.050 214 K CA 1.363 57.689 56.287 0.065 0.000 0.938 214 K CB -0.562 31.963 32.500 0.041 0.000 0.718 214 K HN 0.166 nan 8.250 nan 0.000 0.442 215 A N 0.796 123.629 122.820 0.022 0.000 1.902 215 A HA -0.090 4.225 4.320 -0.009 0.000 0.217 215 A C 2.182 179.820 177.584 0.089 0.000 1.181 215 A CA 1.625 53.695 52.037 0.055 0.000 0.623 215 A CB -0.717 18.284 19.000 0.002 0.000 0.818 215 A HN 0.330 nan 8.150 nan 0.000 0.443 216 L N -0.689 120.545 121.223 0.018 0.000 2.191 216 L HA -0.135 4.200 4.340 -0.009 0.000 0.212 216 L C 2.848 179.758 176.870 0.066 0.000 1.103 216 L CA 1.333 56.191 54.840 0.030 0.000 0.769 216 L CB -0.417 41.648 42.059 0.009 0.000 0.908 216 L HN 0.504 nan 8.230 nan 0.000 0.438 217 S N -0.147 115.593 115.700 0.067 0.000 2.357 217 S HA -0.169 4.296 4.470 -0.009 0.000 0.221 217 S C 1.599 176.193 174.600 -0.009 0.000 1.031 217 S CA 1.382 59.620 58.200 0.063 0.000 0.982 217 S CB -0.120 63.120 63.200 0.067 0.000 0.853 217 S HN 0.403 nan 8.310 nan 0.000 0.458 218 D N 0.559 120.916 120.400 -0.072 0.000 2.144 218 D HA -0.075 4.559 4.640 -0.009 0.000 0.199 218 D C 1.466 177.421 176.300 -0.576 0.000 0.984 218 D CA 1.090 54.944 54.000 -0.243 0.000 0.834 218 D CB -0.540 40.130 40.800 -0.217 0.000 0.955 218 D HN 0.577 nan 8.370 nan 0.000 0.465 219 H N -0.440 118.436 119.070 -0.323 0.000 2.539 219 H HA 0.052 4.603 4.556 -0.010 0.000 0.267 219 H C -0.025 175.112 175.328 -0.319 0.000 0.982 219 H CA 0.412 56.247 56.048 -0.355 0.000 1.146 219 H CB -0.044 29.610 29.762 -0.180 0.000 1.382 219 H HN 0.453 nan 8.280 nan 0.000 0.577 220 H N -0.961 118.158 119.070 0.083 0.000 2.862 220 H HA -0.127 4.423 4.556 -0.009 0.000 0.290 220 H C -0.035 175.345 175.328 0.087 0.000 1.211 220 H CA -0.102 55.989 56.048 0.072 0.000 1.140 220 H CB -1.532 28.263 29.762 0.054 0.000 1.341 220 H HN 0.168 nan 8.280 nan 0.000 0.392 221 I N 0.914 121.573 120.570 0.149 0.000 2.588 221 I HA -0.078 4.087 4.170 -0.009 0.000 0.283 221 I C 1.053 177.269 176.117 0.166 0.000 1.119 221 I CA -0.147 61.222 61.300 0.115 0.000 1.419 221 I CB -0.359 37.665 38.000 0.040 0.000 1.394 221 I HN 0.195 nan 8.210 nan 0.000 0.562 222 Y N 6.437 126.751 120.300 0.023 0.000 2.613 222 Y HA 0.168 4.711 4.550 -0.011 0.000 0.354 222 Y C 1.007 176.916 175.900 0.014 0.000 1.063 222 Y CA -0.094 58.018 58.100 0.021 0.000 1.384 222 Y CB 0.328 38.793 38.460 0.008 0.000 1.199 222 Y HN 0.492 nan 8.280 nan 0.000 0.517 223 L N 3.299 124.410 121.223 -0.187 0.000 2.189 223 L HA -0.228 4.107 4.340 -0.009 0.000 0.214 223 L C 1.560 178.226 176.870 -0.340 0.000 1.097 223 L CA 1.429 56.157 54.840 -0.186 0.000 0.764 223 L CB -0.141 41.855 42.059 -0.105 0.000 0.900 223 L HN 0.538 nan 8.230 nan 0.000 0.436 224 E N 0.051 119.807 120.200 -0.739 0.000 2.208 224 E HA -0.079 4.266 4.350 -0.009 0.000 0.193 224 E C 1.679 178.053 176.600 -0.376 0.000 0.988 224 E CA 0.931 56.956 56.400 -0.625 0.000 0.828 224 E CB -0.137 29.095 29.700 -0.780 0.000 0.763 224 E HN 0.380 nan 8.360 nan 0.000 0.478 225 G N 0.741 109.385 108.800 -0.261 0.000 3.814 225 G HA2 0.184 4.139 3.960 -0.009 0.000 0.293 225 G HA3 0.184 4.139 3.960 -0.009 0.000 0.293 225 G C -0.244 174.642 174.900 -0.023 0.000 1.243 225 G CA 0.060 45.182 45.100 0.037 0.000 1.053 225 G HN 0.169 nan 8.290 nan 0.000 0.562 226 T N -2.510 111.986 114.554 -0.096 0.000 2.896 226 T HA 0.735 5.079 4.350 -0.009 0.000 0.297 226 T C -1.408 173.230 174.700 -0.103 0.000 1.108 226 T CA -0.893 61.162 62.100 -0.075 0.000 1.004 226 T CB 2.638 71.476 68.868 -0.050 0.000 1.159 226 T HN -0.117 nan 8.240 nan 0.000 0.499 227 L N 1.657 122.829 121.223 -0.086 0.000 2.381 227 L HA 0.592 4.926 4.340 -0.009 0.000 0.268 227 L C -0.850 175.964 176.870 -0.093 0.000 0.997 227 L CA -1.204 53.562 54.840 -0.124 0.000 0.818 227 L CB 2.019 43.985 42.059 -0.154 0.000 1.310 227 L HN 0.766 nan 8.230 nan 0.000 0.416 228 L N 3.862 125.000 121.223 -0.142 0.000 2.276 228 L HA 0.445 4.779 4.340 -0.009 0.000 0.286 228 L C -0.411 176.342 176.870 -0.195 0.000 1.024 228 L CA -0.473 54.288 54.840 -0.131 0.000 0.826 228 L CB 1.038 43.035 42.059 -0.103 0.000 1.211 228 L HN 0.724 nan 8.230 nan 0.000 0.422 229 K N 8.409 128.737 120.400 -0.120 0.000 2.296 229 K HA 0.489 4.804 4.320 -0.009 0.000 0.257 229 K C -2.606 173.954 176.600 -0.067 0.000 1.088 229 K CA -1.418 54.805 56.287 -0.107 0.000 0.980 229 K CB 1.091 33.577 32.500 -0.023 0.000 1.430 229 K HN 0.402 nan 8.250 nan 0.000 0.441 230 P HA 0.210 nan 4.420 nan 0.000 0.309 230 P C -1.350 176.020 177.300 0.117 0.000 1.302 230 P CA -0.749 62.347 63.100 -0.006 0.000 0.835 230 P CB 0.955 32.631 31.700 -0.041 0.000 1.324 231 N N -0.295 118.483 118.700 0.131 0.000 2.495 231 N HA 0.289 5.024 4.740 -0.009 0.000 0.280 231 N C -0.264 175.382 175.510 0.228 0.000 1.168 231 N CA -0.512 52.636 53.050 0.164 0.000 0.978 231 N CB 0.848 39.388 38.487 0.089 0.000 1.191 231 N HN 0.350 nan 8.380 nan 0.000 0.497 232 M N 0.829 120.545 119.600 0.194 0.000 2.274 232 M HA 0.168 4.642 4.480 -0.009 0.000 0.344 232 M C -0.147 176.197 176.300 0.074 0.000 1.161 232 M CA -0.924 54.443 55.300 0.113 0.000 1.126 232 M CB 1.716 34.302 32.600 -0.023 0.000 1.522 232 M HN 0.228 nan 8.290 nan 0.000 0.461 233 V N 3.034 122.981 119.914 0.055 0.000 2.403 233 V HA 0.135 4.250 4.120 -0.009 0.000 0.265 233 V C 0.456 176.552 176.094 0.003 0.000 1.034 233 V CA 0.104 62.426 62.300 0.037 0.000 1.036 233 V CB -0.673 31.169 31.823 0.031 0.000 1.032 233 V HN 0.991 nan 8.190 nan 0.000 0.478 234 T N 4.638 119.203 114.554 0.018 0.000 2.901 234 T HA 0.686 5.030 4.350 -0.009 0.000 0.293 234 T C -2.770 171.922 174.700 -0.013 0.000 1.084 234 T CA -2.072 60.025 62.100 -0.005 0.000 1.008 234 T CB 2.710 71.610 68.868 0.053 0.000 1.170 234 T HN 0.357 nan 8.240 nan 0.000 0.509 235 P HA 0.349 nan 4.420 nan 0.000 0.279 235 P C 0.448 177.628 177.300 -0.200 0.000 1.282 235 P CA -0.191 62.840 63.100 -0.115 0.000 0.788 235 P CB 0.151 31.845 31.700 -0.010 0.000 1.139 236 G N -1.349 107.112 108.800 -0.564 0.000 2.527 236 G HA2 0.032 3.987 3.960 -0.009 0.000 0.248 236 G HA3 0.032 3.987 3.960 -0.009 0.000 0.248 236 G C 0.453 175.312 174.900 -0.069 0.000 1.231 236 G CA -0.325 44.441 45.100 -0.558 0.000 0.838 236 G HN 0.569 nan 8.290 nan 0.000 0.570 237 H N 0.870 119.872 119.070 -0.113 0.000 2.573 237 H HA 0.166 4.717 4.556 -0.009 0.000 0.279 237 H C 1.567 176.864 175.328 -0.051 0.000 1.066 237 H CA 0.297 56.310 56.048 -0.057 0.000 1.179 237 H CB 0.354 30.095 29.762 -0.035 0.000 1.303 237 H HN 0.496 nan 8.280 nan 0.000 0.626 238 A N -0.102 122.745 122.820 0.044 0.000 2.701 238 A HA 0.077 4.392 4.320 -0.009 0.000 0.241 238 A C 0.556 178.138 177.584 -0.003 0.000 1.231 238 A CA -0.410 51.635 52.037 0.013 0.000 1.003 238 A CB -0.252 18.755 19.000 0.011 0.000 1.281 238 A HN 0.392 nan 8.150 nan 0.000 0.600 239 C N 1.587 120.880 119.300 -0.012 0.000 2.679 239 C HA 0.453 4.908 4.460 -0.009 0.000 0.417 239 C C 0.809 175.807 174.990 0.013 0.000 1.302 239 C CA 1.014 60.033 59.018 0.002 0.000 1.973 239 C CB -0.264 27.490 27.740 0.023 0.000 2.715 239 C HN 0.470 nan 8.230 nan 0.000 0.628 240 T N 5.877 120.435 114.554 0.006 0.000 3.355 240 T HA 0.391 4.735 4.350 -0.009 0.000 0.376 240 T C -0.517 174.155 174.700 -0.046 0.000 1.683 240 T CA 0.273 62.363 62.100 -0.016 0.000 1.269 240 T CB -0.415 68.443 68.868 -0.016 0.000 1.158 240 T HN 0.830 nan 8.240 nan 0.000 0.703 241 Q N 1.720 121.474 119.800 -0.076 0.000 2.593 241 Q HA 0.187 4.522 4.340 -0.009 0.000 0.242 241 Q C -1.645 174.177 176.000 -0.296 0.000 0.944 241 Q CA -0.688 54.979 55.803 -0.227 0.000 1.041 241 Q CB 1.333 29.875 28.738 -0.326 0.000 1.588 241 Q HN 0.319 nan 8.270 nan 0.000 0.464 242 K N 2.862 123.077 120.400 -0.309 0.000 2.234 242 K HA 0.351 4.665 4.320 -0.009 0.000 0.282 242 K C -1.294 175.098 176.600 -0.348 0.000 1.039 242 K CA -0.118 56.038 56.287 -0.218 0.000 0.928 242 K CB 0.776 33.191 32.500 -0.141 0.000 1.039 242 K HN 0.391 nan 8.250 nan 0.000 0.470 243 Y N 0.586 120.860 120.300 -0.043 0.000 2.364 243 Y HA 0.102 4.646 4.550 -0.009 0.000 0.340 243 Y C 0.559 176.403 175.900 -0.094 0.000 0.975 243 Y CA -0.823 57.252 58.100 -0.040 0.000 1.089 243 Y CB 1.818 40.275 38.460 -0.005 0.000 1.192 243 Y HN 0.578 nan 8.280 nan 0.000 0.454 244 S N 0.546 116.276 115.700 0.050 0.000 2.576 244 S HA 0.054 4.518 4.470 -0.009 0.000 0.276 244 S C 0.503 175.089 174.600 -0.022 0.000 1.339 244 S CA -0.459 57.689 58.200 -0.086 0.000 1.039 244 S CB 0.416 63.593 63.200 -0.037 0.000 0.902 244 S HN 0.862 nan 8.310 nan 0.000 0.516 245 H N 0.471 119.578 119.070 0.062 0.000 2.489 245 H HA -0.096 4.455 4.556 -0.009 0.000 0.295 245 H C 2.065 177.416 175.328 0.038 0.000 1.082 245 H CA 1.578 57.653 56.048 0.045 0.000 1.295 245 H CB 0.067 29.851 29.762 0.036 0.000 1.380 245 H HN 0.847 nan 8.280 nan 0.000 0.548 246 E N 1.085 121.362 120.200 0.128 0.000 2.072 246 E HA -0.178 4.166 4.350 -0.009 0.000 0.191 246 E C 1.782 178.429 176.600 0.079 0.000 0.985 246 E CA 0.996 57.450 56.400 0.090 0.000 0.801 246 E CB 0.193 29.932 29.700 0.065 0.000 0.750 246 E HN 0.583 nan 8.360 nan 0.000 0.452 247 E N 0.358 120.609 120.200 0.085 0.000 2.077 247 E HA -0.194 4.151 4.350 -0.009 0.000 0.193 247 E C 2.236 178.864 176.600 0.046 0.000 0.989 247 E CA 1.122 57.571 56.400 0.081 0.000 0.800 247 E CB -0.109 29.677 29.700 0.144 0.000 0.746 247 E HN 0.370 nan 8.360 nan 0.000 0.452 248 I N 1.230 121.832 120.570 0.053 0.000 2.163 248 I HA -0.299 3.865 4.170 -0.009 0.000 0.243 248 I C 2.586 178.712 176.117 0.016 0.000 1.085 248 I CA 1.070 62.382 61.300 0.021 0.000 1.347 248 I CB -0.353 37.684 38.000 0.062 0.000 1.044 248 I HN 0.097 nan 8.210 nan 0.000 0.408 249 A N 0.076 122.917 122.820 0.034 0.000 1.933 249 A HA -0.262 4.053 4.320 -0.009 0.000 0.218 249 A C 2.240 179.850 177.584 0.043 0.000 1.175 249 A CA 1.821 53.871 52.037 0.022 0.000 0.628 249 A CB -0.525 18.498 19.000 0.039 0.000 0.814 249 A HN 0.368 nan 8.150 nan 0.000 0.444 250 M N 0.136 119.766 119.600 0.050 0.000 2.077 250 M HA 0.017 4.492 4.480 -0.009 0.000 0.261 250 M C 2.233 178.567 176.300 0.057 0.000 1.070 250 M CA 1.786 57.120 55.300 0.056 0.000 1.125 250 M CB -0.721 31.911 32.600 0.053 0.000 1.339 250 M HN 0.364 nan 8.290 nan 0.000 0.409 251 A N -1.191 121.653 122.820 0.040 0.000 1.908 251 A HA -0.179 4.135 4.320 -0.009 0.000 0.218 251 A C 2.198 179.816 177.584 0.057 0.000 1.181 251 A CA 2.436 54.496 52.037 0.037 0.000 0.627 251 A CB -1.455 17.545 19.000 -0.001 0.000 0.818 251 A HN 0.589 nan 8.150 nan 0.000 0.445 252 T N -0.358 114.229 114.554 0.055 0.000 2.668 252 T HA -0.114 4.231 4.350 -0.009 0.000 0.262 252 T C 1.902 176.688 174.700 0.143 0.000 1.045 252 T CA 1.664 63.816 62.100 0.086 0.000 1.152 252 T CB -0.554 68.334 68.868 0.032 0.000 0.864 252 T HN 0.152 nan 8.240 nan 0.000 0.419 253 V N 1.760 121.763 119.914 0.149 0.000 2.407 253 V HA -0.196 3.919 4.120 -0.009 0.000 0.248 253 V C 2.775 178.989 176.094 0.201 0.000 1.055 253 V CA 2.019 64.450 62.300 0.217 0.000 1.049 253 V CB -1.251 30.683 31.823 0.185 0.000 0.662 253 V HN 0.557 nan 8.190 nan 0.000 0.455 254 T N 0.402 115.037 114.554 0.135 0.000 2.746 254 T HA -0.140 4.205 4.350 -0.009 0.000 0.267 254 T C 2.104 176.874 174.700 0.116 0.000 1.039 254 T CA 1.596 63.764 62.100 0.114 0.000 1.142 254 T CB -0.427 68.492 68.868 0.084 0.000 0.866 254 T HN 0.578 nan 8.240 nan 0.000 0.444 255 A N 1.360 124.244 122.820 0.106 0.000 1.877 255 A HA -0.008 4.306 4.320 -0.009 0.000 0.216 255 A C 2.312 179.950 177.584 0.090 0.000 1.186 255 A CA 1.284 53.372 52.037 0.085 0.000 0.620 255 A CB -0.902 18.142 19.000 0.073 0.000 0.822 255 A HN 0.475 nan 8.150 nan 0.000 0.443 256 L N -1.323 119.969 121.223 0.114 0.000 2.083 256 L HA -0.160 4.175 4.340 -0.009 0.000 0.209 256 L C 2.806 179.808 176.870 0.220 0.000 1.083 256 L CA 1.369 56.246 54.840 0.060 0.000 0.752 256 L CB -0.449 41.585 42.059 -0.042 0.000 0.899 256 L HN 0.333 nan 8.230 nan 0.000 0.433 257 R N -0.182 120.512 120.500 0.324 0.000 2.148 257 R HA -0.098 4.237 4.340 -0.009 0.000 0.227 257 R C 2.309 178.709 176.300 0.166 0.000 1.103 257 R CA 0.996 57.278 56.100 0.302 0.000 0.983 257 R CB -0.106 30.309 30.300 0.192 0.000 0.874 257 R HN 0.339 nan 8.270 nan 0.000 0.451 258 R N -0.846 119.724 120.500 0.117 0.000 2.200 258 R HA -0.003 4.332 4.340 -0.009 0.000 0.208 258 R C 1.613 177.943 176.300 0.051 0.000 1.033 258 R CA 1.578 57.721 56.100 0.072 0.000 1.000 258 R CB 0.340 30.675 30.300 0.059 0.000 0.906 258 R HN 0.311 nan 8.270 nan 0.000 0.462 259 T N -4.038 110.543 114.554 0.046 0.000 3.010 259 T HA 0.176 4.520 4.350 -0.009 0.000 0.252 259 T C 0.561 175.195 174.700 -0.110 0.000 0.963 259 T CA -0.313 61.796 62.100 0.016 0.000 0.952 259 T CB 0.269 69.174 68.868 0.062 0.000 1.182 259 T HN -0.185 nan 8.240 nan 0.000 0.495 260 V N 5.761 125.577 119.914 -0.162 0.000 2.372 260 V HA 0.353 4.468 4.120 -0.009 0.000 0.261 260 V C -2.136 173.855 176.094 -0.171 0.000 1.055 260 V CA -2.075 59.945 62.300 -0.466 0.000 0.930 260 V CB 0.340 31.816 31.823 -0.578 0.000 1.031 260 V HN 0.371 nan 8.190 nan 0.000 0.479 261 P HA 0.161 nan 4.420 nan 0.000 0.269 261 P C -2.288 175.075 177.300 0.105 0.000 1.215 261 P CA -1.434 61.617 63.100 -0.081 0.000 0.780 261 P CB 0.646 32.249 31.700 -0.161 0.000 0.898 262 P HA -0.204 nan 4.420 nan 0.000 0.216 262 P C 1.556 178.925 177.300 0.114 0.000 1.153 262 P CA 2.223 65.388 63.100 0.109 0.000 0.858 262 P CB -0.495 31.184 31.700 -0.035 0.000 0.789 263 A N -0.684 122.149 122.820 0.021 0.000 2.093 263 A HA -0.132 4.183 4.320 -0.009 0.000 0.222 263 A C 1.079 178.634 177.584 -0.049 0.000 1.162 263 A CA 0.998 53.016 52.037 -0.031 0.000 0.655 263 A CB -1.591 17.364 19.000 -0.076 0.000 0.805 263 A HN 0.086 nan 8.150 nan 0.000 0.461 264 V N 1.489 121.396 119.914 -0.011 0.000 2.450 264 V HA -0.008 4.107 4.120 -0.009 0.000 0.281 264 V C 1.646 177.733 176.094 -0.011 0.000 1.019 264 V CA 0.839 63.103 62.300 -0.061 0.000 1.062 264 V CB 0.139 31.869 31.823 -0.155 0.000 0.979 264 V HN 0.573 nan 8.190 nan 0.000 0.477 265 T N 3.725 118.206 114.554 -0.122 0.000 2.699 265 T HA 0.010 4.355 4.350 -0.009 0.000 0.268 265 T C 0.825 175.468 174.700 -0.096 0.000 1.036 265 T CA 1.570 63.560 62.100 -0.183 0.000 1.147 265 T CB -0.060 68.555 68.868 -0.420 0.000 0.862 265 T HN 0.978 nan 8.240 nan 0.000 0.446 266 G N -0.686 108.040 108.800 -0.123 0.000 2.632 266 G HA2 0.502 4.456 3.960 -0.009 0.000 0.292 266 G HA3 0.502 4.456 3.960 -0.009 0.000 0.292 266 G C -2.048 172.713 174.900 -0.233 0.000 1.465 266 G CA -0.719 44.308 45.100 -0.121 0.000 0.824 266 G HN 0.095 nan 8.290 nan 0.000 0.509 267 V N 1.143 120.882 119.914 -0.291 0.000 2.409 267 V HA 0.630 4.745 4.120 -0.009 0.000 0.291 267 V C 0.098 175.884 176.094 -0.514 0.000 1.020 267 V CA -0.544 61.462 62.300 -0.489 0.000 0.848 267 V CB 1.619 33.010 31.823 -0.720 0.000 0.990 267 V HN 1.040 nan 8.190 nan 0.000 0.430 268 T N 1.866 116.152 114.554 -0.447 0.000 3.042 268 T HA 0.599 4.944 4.350 -0.009 0.000 0.356 268 T C -0.410 174.150 174.700 -0.235 0.000 1.233 268 T CA -0.390 61.519 62.100 -0.319 0.000 1.038 268 T CB -0.288 68.438 68.868 -0.236 0.000 1.089 268 T HN 0.148 nan 8.240 nan 0.000 0.531 269 F N 3.304 123.261 119.950 0.011 0.000 2.553 269 F HA 0.358 4.879 4.527 -0.010 0.000 0.356 269 F C 0.869 176.809 175.800 0.233 0.000 1.142 269 F CA -1.212 56.855 58.000 0.112 0.000 1.322 269 F CB 0.485 39.585 39.000 0.165 0.000 1.126 269 F HN 0.423 nan 8.300 nan 0.000 0.599 270 L N 0.993 122.496 121.223 0.465 0.000 2.334 270 L HA 0.483 4.818 4.340 -0.009 0.000 0.270 270 L C 0.824 177.926 176.870 0.387 0.000 1.018 270 L CA -0.527 54.583 54.840 0.450 0.000 0.811 270 L CB 1.107 43.312 42.059 0.244 0.000 1.271 270 L HN 0.725 nan 8.230 nan 0.000 0.443 271 S N 1.319 117.126 115.700 0.177 0.000 2.355 271 S HA 0.010 4.475 4.470 -0.009 0.000 0.222 271 S C 1.326 175.914 174.600 -0.021 0.000 1.031 271 S CA 0.561 58.656 58.200 -0.175 0.000 0.993 271 S CB -1.159 61.788 63.200 -0.422 0.000 0.859 271 S HN 2.063 nan 8.310 nan 0.000 0.453 272 G N 1.208 110.031 108.800 0.039 0.000 2.350 272 G HA2 0.179 4.133 3.960 -0.009 0.000 0.298 272 G HA3 0.179 4.133 3.960 -0.009 0.000 0.298 272 G C 1.031 175.991 174.900 0.099 0.000 1.037 272 G CA 0.513 45.649 45.100 0.060 0.000 1.074 272 G HN 1.836 nan 8.290 nan 0.000 0.511 273 G N -1.745 107.094 108.800 0.065 0.000 2.179 273 G HA2 -0.266 3.688 3.960 -0.009 0.000 0.260 273 G HA3 -0.266 3.688 3.960 -0.009 0.000 0.260 273 G C 0.444 175.348 174.900 0.006 0.000 0.977 273 G CA 1.018 46.167 45.100 0.081 0.000 0.641 273 G HN 1.160 nan 8.290 nan 0.000 0.533 274 Q N 0.995 120.779 119.800 -0.028 0.000 2.340 274 Q HA 0.508 4.842 4.340 -0.009 0.000 0.249 274 Q C 1.048 176.980 176.000 -0.114 0.000 0.957 274 Q CA 0.251 56.008 55.803 -0.077 0.000 0.882 274 Q CB 0.977 29.650 28.738 -0.108 0.000 1.235 274 Q HN 0.663 nan 8.270 nan 0.000 0.439 275 S N 0.839 116.480 115.700 -0.098 0.000 2.579 275 S HA -0.006 4.458 4.470 -0.009 0.000 0.275 275 S C 0.710 175.234 174.600 -0.126 0.000 1.345 275 S CA -0.478 57.669 58.200 -0.088 0.000 1.031 275 S CB 0.823 63.988 63.200 -0.057 0.000 0.892 275 S HN 0.669 nan 8.310 nan 0.000 0.529 276 E N 0.894 121.030 120.200 -0.108 0.000 2.065 276 E HA -0.271 4.073 4.350 -0.009 0.000 0.201 276 E C 1.876 178.391 176.600 -0.141 0.000 1.016 276 E CA 1.744 58.065 56.400 -0.132 0.000 0.818 276 E CB -0.246 29.415 29.700 -0.066 0.000 0.749 276 E HN 0.875 nan 8.360 nan 0.000 0.453 277 E N 1.180 121.332 120.200 -0.080 0.000 2.085 277 E HA -0.226 4.119 4.350 -0.009 0.000 0.194 277 E C 1.890 178.441 176.600 -0.080 0.000 0.994 277 E CA 1.446 57.819 56.400 -0.045 0.000 0.801 277 E CB -0.063 29.645 29.700 0.013 0.000 0.743 277 E HN 0.269 nan 8.360 nan 0.000 0.453 278 E N -0.678 119.459 120.200 -0.104 0.000 2.106 278 E HA -0.172 4.173 4.350 -0.009 0.000 0.192 278 E C 1.909 178.389 176.600 -0.200 0.000 0.984 278 E CA 0.891 57.200 56.400 -0.151 0.000 0.806 278 E CB -0.187 29.455 29.700 -0.096 0.000 0.750 278 E HN 0.340 nan 8.360 nan 0.000 0.458 279 A N 0.588 123.273 122.820 -0.225 0.000 1.902 279 A HA -0.166 4.149 4.320 -0.009 0.000 0.217 279 A C 2.346 179.836 177.584 -0.157 0.000 1.181 279 A CA 1.872 53.737 52.037 -0.286 0.000 0.623 279 A CB -0.449 18.160 19.000 -0.653 0.000 0.818 279 A HN 0.270 nan 8.150 nan 0.000 0.443 280 S N -0.106 115.472 115.700 -0.203 0.000 2.368 280 S HA -0.053 4.412 4.470 -0.009 0.000 0.224 280 S C 1.800 176.298 174.600 -0.171 0.000 1.029 280 S CA 1.354 59.380 58.200 -0.291 0.000 0.988 280 S CB -0.456 62.366 63.200 -0.630 0.000 0.838 280 S HN 0.551 nan 8.310 nan 0.000 0.462 281 I N 2.225 122.741 120.570 -0.091 0.000 2.202 281 I HA -0.168 3.997 4.170 -0.009 0.000 0.242 281 I C 2.056 178.098 176.117 -0.124 0.000 1.091 281 I CA 0.911 62.187 61.300 -0.040 0.000 1.368 281 I CB -0.448 37.438 38.000 -0.191 0.000 1.058 281 I HN 0.231 nan 8.210 nan 0.000 0.410 282 N N 0.818 119.389 118.700 -0.215 0.000 2.244 282 N HA -0.138 4.597 4.740 -0.009 0.000 0.183 282 N C 1.808 177.254 175.510 -0.106 0.000 1.016 282 N CA 1.050 54.009 53.050 -0.150 0.000 0.866 282 N CB -0.300 38.098 38.487 -0.148 0.000 0.980 282 N HN 0.230 nan 8.380 nan 0.000 0.430 283 L N 1.300 122.476 121.223 -0.079 0.000 2.156 283 L HA 0.005 4.340 4.340 -0.009 0.000 0.208 283 L C 1.749 178.628 176.870 0.014 0.000 1.095 283 L CA 1.475 56.286 54.840 -0.048 0.000 0.770 283 L CB -0.796 41.310 42.059 0.078 0.000 0.914 283 L HN 0.034 nan 8.230 nan 0.000 0.439 284 N N -0.031 118.692 118.700 0.037 0.000 2.106 284 N HA -0.130 4.605 4.740 -0.009 0.000 0.188 284 N C 1.834 177.391 175.510 0.078 0.000 1.029 284 N CA 1.644 54.753 53.050 0.097 0.000 0.848 284 N CB -0.237 38.366 38.487 0.193 0.000 1.007 284 N HN 0.423 nan 8.380 nan 0.000 0.423 285 A N 0.358 123.212 122.820 0.057 0.000 1.969 285 A HA -0.015 4.300 4.320 -0.009 0.000 0.218 285 A C 2.318 179.929 177.584 0.045 0.000 1.169 285 A CA 0.860 52.933 52.037 0.059 0.000 0.635 285 A CB -0.720 18.325 19.000 0.075 0.000 0.810 285 A HN 0.410 nan 8.150 nan 0.000 0.445 286 I N 0.107 120.684 120.570 0.011 0.000 2.163 286 I HA -0.285 3.880 4.170 -0.009 0.000 0.243 286 I C 2.088 178.250 176.117 0.075 0.000 1.085 286 I CA 1.315 62.620 61.300 0.009 0.000 1.347 286 I CB -0.364 37.569 38.000 -0.111 0.000 1.044 286 I HN 0.379 nan 8.210 nan 0.000 0.408 287 N N 0.622 119.374 118.700 0.086 0.000 2.453 287 N HA -0.124 4.611 4.740 -0.009 0.000 0.183 287 N C 1.397 176.955 175.510 0.080 0.000 1.041 287 N CA 0.840 53.953 53.050 0.105 0.000 0.900 287 N CB 0.052 38.607 38.487 0.113 0.000 0.961 287 N HN 0.397 nan 8.380 nan 0.000 0.443 288 K N 0.365 120.807 120.400 0.069 0.000 2.426 288 K HA 0.060 4.375 4.320 -0.009 0.000 0.193 288 K C 0.619 177.249 176.600 0.051 0.000 1.028 288 K CA -0.190 56.132 56.287 0.057 0.000 1.047 288 K CB -0.054 32.480 32.500 0.057 0.000 0.821 288 K HN 0.078 nan 8.250 nan 0.000 0.513 289 C N 2.544 121.878 119.300 0.057 0.000 2.657 289 C HA 0.060 4.514 4.460 -0.009 0.000 0.420 289 C C -1.111 173.903 174.990 0.040 0.000 1.323 289 C CA -1.263 57.787 59.018 0.053 0.000 1.894 289 C CB 0.408 28.188 27.740 0.066 0.000 2.681 289 C HN 0.247 nan 8.230 nan 0.000 0.613 290 P HA 0.057 nan 4.420 nan 0.000 0.233 290 P C -0.140 177.166 177.300 0.012 0.000 1.167 290 P CA 0.818 63.930 63.100 0.020 0.000 0.770 290 P CB -0.027 31.685 31.700 0.019 0.000 0.837 291 L N -0.433 120.801 121.223 0.019 0.000 2.436 291 L HA 0.141 4.475 4.340 -0.009 0.000 0.265 291 L C 0.817 177.670 176.870 -0.028 0.000 1.168 291 L CA -0.783 54.060 54.840 0.006 0.000 0.815 291 L CB 0.283 42.361 42.059 0.031 0.000 1.109 291 L HN -0.066 nan 8.230 nan 0.000 0.462 292 L N 2.605 123.788 121.223 -0.067 0.000 2.410 292 L HA 0.117 4.451 4.340 -0.009 0.000 0.273 292 L C -0.472 176.246 176.870 -0.253 0.000 1.144 292 L CA -0.116 54.645 54.840 -0.132 0.000 0.863 292 L CB 0.235 42.214 42.059 -0.134 0.000 1.140 292 L HN 0.506 nan 8.230 nan 0.000 0.463 293 K N 6.758 126.980 120.400 -0.298 0.000 2.473 293 K HA 0.325 4.639 4.320 -0.009 0.000 0.246 293 K C -1.828 174.378 176.600 -0.658 0.000 1.011 293 K CA -1.251 54.694 56.287 -0.570 0.000 0.984 293 K CB 0.975 33.369 32.500 -0.177 0.000 1.250 293 K HN 0.372 nan 8.250 nan 0.000 0.454 294 P HA -0.038 nan 4.420 nan 0.000 0.252 294 P C -0.970 176.004 177.300 -0.544 0.000 1.265 294 P CA 0.168 62.843 63.100 -0.708 0.000 0.775 294 P CB 0.010 31.312 31.700 -0.662 0.000 1.128 295 W N -1.402 119.882 121.300 -0.026 0.000 3.167 295 W HA 0.645 5.302 4.660 -0.006 0.000 0.324 295 W C -0.863 175.638 176.519 -0.031 0.000 1.230 295 W CA -1.816 55.502 57.345 -0.044 0.000 1.184 295 W CB 0.912 30.325 29.460 -0.078 0.000 1.414 295 W HN -0.225 nan 8.180 nan 0.000 0.551 296 A N 2.803 125.769 122.820 0.243 0.000 2.546 296 A HA 0.406 4.720 4.320 -0.009 0.000 0.243 296 A C -0.450 177.229 177.584 0.157 0.000 1.063 296 A CA 0.165 52.288 52.037 0.143 0.000 0.757 296 A CB 0.149 19.173 19.000 0.039 0.000 0.991 296 A HN 0.635 nan 8.150 nan 0.000 0.503 297 L N 3.823 125.167 121.223 0.201 0.000 2.335 297 L HA 0.349 4.683 4.340 -0.009 0.000 0.268 297 L C 0.568 177.595 176.870 0.262 0.000 1.037 297 L CA -0.151 54.860 54.840 0.286 0.000 0.895 297 L CB 0.872 43.206 42.059 0.458 0.000 1.266 297 L HN 0.895 nan 8.230 nan 0.000 0.439 298 T N 1.196 115.824 114.554 0.123 0.000 2.678 298 T HA 0.673 5.017 4.350 -0.009 0.000 0.260 298 T C -0.599 174.160 174.700 0.098 0.000 0.932 298 T CA -0.358 61.785 62.100 0.072 0.000 1.043 298 T CB 1.166 69.921 68.868 -0.188 0.000 1.413 298 T HN 0.214 nan 8.240 nan 0.000 0.568 299 F N -0.428 119.417 119.950 -0.175 0.000 2.585 299 F HA 0.857 5.378 4.527 -0.009 0.000 0.350 299 F C 0.119 175.704 175.800 -0.358 0.000 1.074 299 F CA -1.206 56.528 58.000 -0.443 0.000 1.032 299 F CB 1.359 39.650 39.000 -1.182 0.000 1.330 299 F HN 0.397 nan 8.300 nan 0.000 0.495 300 S N 0.466 116.078 115.700 -0.147 0.000 2.777 300 S HA 0.347 4.811 4.470 -0.009 0.000 0.140 300 S C -1.665 173.089 174.600 0.257 0.000 1.233 300 S CA -0.370 57.840 58.200 0.017 0.000 1.157 300 S CB -0.697 62.511 63.200 0.012 0.000 1.600 300 S HN 0.646 nan 8.310 nan 0.000 0.432 301 Y N 0.777 121.284 120.300 0.345 0.000 2.335 301 Y HA 0.569 5.114 4.550 -0.008 0.000 0.323 301 Y C 1.498 177.481 175.900 0.138 0.000 1.224 301 Y CA -0.604 57.618 58.100 0.203 0.000 1.241 301 Y CB 1.593 40.132 38.460 0.132 0.000 1.235 301 Y HN 0.558 nan 8.280 nan 0.000 0.492 302 G N 1.588 110.548 108.800 0.266 0.000 2.495 302 G HA2 -0.045 3.910 3.960 -0.009 0.000 0.219 302 G HA3 -0.045 3.910 3.960 -0.009 0.000 0.219 302 G C 1.155 176.118 174.900 0.104 0.000 1.875 302 G CA -0.261 44.927 45.100 0.146 0.000 0.757 302 G HN 0.660 nan 8.290 nan 0.000 0.682 303 R N 0.947 121.486 120.500 0.065 0.000 2.115 303 R HA 0.299 4.634 4.340 -0.009 0.000 0.230 303 R C 2.302 178.609 176.300 0.012 0.000 1.111 303 R CA 1.866 57.989 56.100 0.037 0.000 0.976 303 R CB -0.905 29.404 30.300 0.016 0.000 0.870 303 R HN 0.284 nan 8.270 nan 0.000 0.445 304 A N 0.636 123.431 122.820 -0.042 0.000 2.121 304 A HA 0.071 4.386 4.320 -0.009 0.000 0.218 304 A C 2.023 179.604 177.584 -0.005 0.000 1.154 304 A CA 1.048 53.010 52.037 -0.125 0.000 0.679 304 A CB -0.263 18.456 19.000 -0.468 0.000 0.795 304 A HN 0.374 nan 8.150 nan 0.000 0.458 305 L N -2.293 118.992 121.223 0.103 0.000 2.537 305 L HA 0.043 4.378 4.340 -0.009 0.000 0.224 305 L C 2.398 179.368 176.870 0.166 0.000 1.065 305 L CA 0.432 55.376 54.840 0.173 0.000 0.860 305 L CB -0.005 42.216 42.059 0.269 0.000 1.086 305 L HN 0.391 nan 8.230 nan 0.000 0.482 306 Q N -0.463 119.397 119.800 0.100 0.000 2.391 306 Q HA 0.122 4.456 4.340 -0.009 0.000 0.211 306 Q C 2.289 178.366 176.000 0.128 0.000 0.908 306 Q CA 0.661 56.522 55.803 0.098 0.000 0.920 306 Q CB 0.240 29.039 28.738 0.101 0.000 1.056 306 Q HN 0.422 nan 8.270 nan 0.000 0.523 307 A N 1.346 124.219 122.820 0.089 0.000 1.882 307 A HA -0.313 4.002 4.320 -0.009 0.000 0.220 307 A C 2.254 179.888 177.584 0.084 0.000 1.253 307 A CA 2.414 54.492 52.037 0.070 0.000 0.664 307 A CB -0.964 18.057 19.000 0.035 0.000 0.838 307 A HN 0.295 nan 8.150 nan 0.000 0.460 308 S N -0.635 115.117 115.700 0.087 0.000 2.402 308 S HA 0.081 4.545 4.470 -0.009 0.000 0.229 308 S C 2.234 176.913 174.600 0.132 0.000 1.021 308 S CA 1.077 59.334 58.200 0.094 0.000 0.974 308 S CB -0.445 62.804 63.200 0.081 0.000 0.800 308 S HN 0.845 nan 8.310 nan 0.000 0.484 309 A N 1.496 124.414 122.820 0.164 0.000 1.873 309 A HA -0.022 4.293 4.320 -0.009 0.000 0.215 309 A C 2.092 179.835 177.584 0.264 0.000 1.186 309 A CA 1.245 53.408 52.037 0.210 0.000 0.616 309 A CB -0.786 18.337 19.000 0.205 0.000 0.823 309 A HN 0.410 nan 8.150 nan 0.000 0.442 310 L N 0.141 121.504 121.223 0.233 0.000 2.012 310 L HA -0.196 4.139 4.340 -0.009 0.000 0.210 310 L C 2.374 179.356 176.870 0.187 0.000 1.073 310 L CA 2.756 57.688 54.840 0.154 0.000 0.748 310 L CB -0.527 41.537 42.059 0.008 0.000 0.891 310 L HN 0.497 nan 8.230 nan 0.000 0.431 311 K N -0.887 119.590 120.400 0.128 0.000 2.057 311 K HA -0.130 4.184 4.320 -0.009 0.000 0.207 311 K C 1.849 178.516 176.600 0.111 0.000 1.049 311 K CA 1.323 57.665 56.287 0.091 0.000 0.931 311 K CB -0.253 32.288 32.500 0.069 0.000 0.714 311 K HN 0.421 nan 8.250 nan 0.000 0.440 312 A N -0.102 122.809 122.820 0.152 0.000 2.168 312 A HA -0.106 4.208 4.320 -0.009 0.000 0.215 312 A C 1.629 179.351 177.584 0.229 0.000 1.152 312 A CA 0.649 52.780 52.037 0.156 0.000 0.716 312 A CB -0.673 18.417 19.000 0.149 0.000 0.794 312 A HN 0.712 nan 8.150 nan 0.000 0.465 313 W N 0.205 121.543 121.300 0.063 0.000 2.453 313 W HA 0.200 4.855 4.660 -0.009 0.000 0.289 313 W C 1.665 178.211 176.519 0.045 0.000 1.215 313 W CA 1.318 58.714 57.345 0.084 0.000 1.297 313 W CB -0.356 29.166 29.460 0.104 0.000 1.113 313 W HN 0.577 nan 8.180 nan 0.000 0.551 314 G N 0.025 108.760 108.800 -0.109 0.000 2.270 314 G HA2 -0.233 3.721 3.960 -0.009 0.000 0.268 314 G HA3 -0.233 3.721 3.960 -0.009 0.000 0.268 314 G C 1.403 175.926 174.900 -0.627 0.000 0.982 314 G CA 1.402 46.331 45.100 -0.285 0.000 0.628 314 G HN 1.523 nan 8.290 nan 0.000 0.544 315 G N -1.074 106.875 108.800 -1.418 0.000 2.134 315 G HA2 0.017 3.972 3.960 -0.009 0.000 0.209 315 G HA3 0.017 3.972 3.960 -0.009 0.000 0.209 315 G C 0.016 174.217 174.900 -1.165 0.000 0.993 315 G CA 1.177 45.183 45.100 -1.823 0.000 0.669 315 G HN 1.805 nan 8.290 nan 0.000 0.519 316 K N -1.042 118.834 120.400 -0.874 0.000 2.469 316 K HA 0.735 5.049 4.320 -0.009 0.000 0.254 316 K C 0.727 177.319 176.600 -0.013 0.000 0.939 316 K CA -0.747 55.337 56.287 -0.338 0.000 0.812 316 K CB 2.070 34.432 32.500 -0.230 0.000 1.301 316 K HN -0.021 nan 8.250 nan 0.000 0.433 317 K N 1.512 121.924 120.400 0.021 0.000 2.160 317 K HA -0.249 4.066 4.320 -0.009 0.000 0.206 317 K C 1.672 178.408 176.600 0.226 0.000 1.047 317 K CA 2.167 58.590 56.287 0.225 0.000 0.930 317 K CB -0.015 32.564 32.500 0.132 0.000 0.720 317 K HN 0.758 nan 8.250 nan 0.000 0.450 318 E N 0.202 120.469 120.200 0.113 0.000 2.130 318 E HA -0.230 4.114 4.350 -0.009 0.000 0.196 318 E C 0.469 177.147 176.600 0.130 0.000 0.998 318 E CA 1.740 58.197 56.400 0.094 0.000 0.806 318 E CB -0.100 29.622 29.700 0.037 0.000 0.738 318 E HN 0.573 nan 8.360 nan 0.000 0.459 319 N N 0.087 118.891 118.700 0.173 0.000 2.268 319 N HA 0.025 4.759 4.740 -0.009 0.000 0.204 319 N C 1.087 176.787 175.510 0.318 0.000 1.124 319 N CA -0.422 52.754 53.050 0.211 0.000 0.838 319 N CB 0.343 38.938 38.487 0.179 0.000 0.994 319 N HN 0.062 nan 8.380 nan 0.000 0.489 320 L N 1.890 123.325 121.223 0.354 0.000 1.963 320 L HA -0.268 4.067 4.340 -0.009 0.000 0.220 320 L C 2.195 179.177 176.870 0.186 0.000 1.076 320 L CA 1.951 56.988 54.840 0.328 0.000 0.772 320 L CB -0.437 41.802 42.059 0.299 0.000 0.892 320 L HN 0.096 nan 8.230 nan 0.000 0.435 321 K N -1.302 119.183 120.400 0.142 0.000 2.057 321 K HA -0.113 4.201 4.320 -0.009 0.000 0.206 321 K C 1.987 178.651 176.600 0.107 0.000 1.050 321 K CA 1.122 57.469 56.287 0.099 0.000 0.935 321 K CB -0.255 32.292 32.500 0.077 0.000 0.715 321 K HN 0.448 nan 8.250 nan 0.000 0.439 322 A N 1.079 123.973 122.820 0.123 0.000 1.948 322 A HA -0.204 4.110 4.320 -0.009 0.000 0.220 322 A C 2.274 179.940 177.584 0.136 0.000 1.177 322 A CA 2.145 54.252 52.037 0.117 0.000 0.636 322 A CB -0.774 18.296 19.000 0.117 0.000 0.815 322 A HN 0.509 nan 8.150 nan 0.000 0.449 323 A N -1.050 121.877 122.820 0.178 0.000 1.874 323 A HA -0.118 4.197 4.320 -0.009 0.000 0.214 323 A C 2.081 179.761 177.584 0.160 0.000 1.189 323 A CA 1.349 53.504 52.037 0.196 0.000 0.615 323 A CB -0.575 18.590 19.000 0.274 0.000 0.830 323 A HN 0.611 nan 8.150 nan 0.000 0.443 324 Q N -0.185 119.691 119.800 0.126 0.000 2.152 324 Q HA -0.251 4.083 4.340 -0.009 0.000 0.206 324 Q C 1.880 177.954 176.000 0.124 0.000 0.985 324 Q CA 1.829 57.708 55.803 0.127 0.000 0.863 324 Q CB -0.263 28.518 28.738 0.071 0.000 0.904 324 Q HN 0.769 nan 8.270 nan 0.000 0.422 325 E N 0.312 120.565 120.200 0.090 0.000 2.106 325 E HA -0.168 4.176 4.350 -0.009 0.000 0.192 325 E C 1.964 178.600 176.600 0.060 0.000 0.984 325 E CA 0.674 57.109 56.400 0.057 0.000 0.806 325 E CB 0.098 29.830 29.700 0.054 0.000 0.750 325 E HN 0.296 nan 8.360 nan 0.000 0.458 326 E N 0.312 120.571 120.200 0.099 0.000 2.106 326 E HA -0.188 4.157 4.350 -0.009 0.000 0.192 326 E C 1.843 178.519 176.600 0.127 0.000 0.984 326 E CA 0.861 57.322 56.400 0.102 0.000 0.806 326 E CB -0.315 29.457 29.700 0.120 0.000 0.750 326 E HN 0.471 nan 8.360 nan 0.000 0.458 327 Y N 1.346 121.660 120.300 0.024 0.000 2.145 327 Y HA -0.241 4.304 4.550 -0.009 0.000 0.286 327 Y C 2.313 178.212 175.900 -0.001 0.000 1.145 327 Y CA 1.141 59.245 58.100 0.007 0.000 1.148 327 Y CB -0.070 38.382 38.460 -0.015 0.000 0.981 327 Y HN -0.206 nan 8.280 nan 0.000 0.507 328 V N 1.737 121.489 119.914 -0.270 0.000 2.332 328 V HA -0.363 3.752 4.120 -0.009 0.000 0.248 328 V C 2.461 178.437 176.094 -0.196 0.000 1.055 328 V CA 2.407 64.503 62.300 -0.339 0.000 1.038 328 V CB -0.821 30.905 31.823 -0.163 0.000 0.651 328 V HN 0.417 nan 8.190 nan 0.000 0.450 329 K N -0.141 120.207 120.400 -0.086 0.000 2.032 329 K HA -0.252 4.063 4.320 -0.009 0.000 0.209 329 K C 2.403 178.971 176.600 -0.054 0.000 1.048 329 K CA 1.699 57.963 56.287 -0.039 0.000 0.927 329 K CB -0.099 32.405 32.500 0.005 0.000 0.712 329 K HN 0.184 nan 8.250 nan 0.000 0.441 330 R N 0.382 120.851 120.500 -0.051 0.000 2.092 330 R HA 0.014 4.349 4.340 -0.009 0.000 0.231 330 R C 2.115 178.330 176.300 -0.141 0.000 1.119 330 R CA 1.487 57.546 56.100 -0.068 0.000 0.970 330 R CB -0.851 29.453 30.300 0.006 0.000 0.864 330 R HN 0.388 nan 8.270 nan 0.000 0.440 331 A N 0.688 123.407 122.820 -0.167 0.000 1.855 331 A HA -0.116 4.199 4.320 -0.009 0.000 0.215 331 A C 1.895 179.406 177.584 -0.122 0.000 1.191 331 A CA 1.645 53.584 52.037 -0.164 0.000 0.613 331 A CB -0.644 18.213 19.000 -0.238 0.000 0.829 331 A HN 0.281 nan 8.150 nan 0.000 0.442 332 L N -1.801 119.357 121.223 -0.108 0.000 2.362 332 L HA 0.208 4.543 4.340 -0.009 0.000 0.219 332 L C 2.284 179.135 176.870 -0.032 0.000 1.134 332 L CA 1.647 56.460 54.840 -0.045 0.000 0.807 332 L CB -1.222 40.815 42.059 -0.036 0.000 0.927 332 L HN 0.197 nan 8.230 nan 0.000 0.447 333 A N 0.476 123.243 122.820 -0.089 0.000 1.897 333 A HA -0.094 4.221 4.320 -0.009 0.000 0.215 333 A C 2.164 179.540 177.584 -0.347 0.000 1.181 333 A CA 1.438 53.391 52.037 -0.139 0.000 0.620 333 A CB -0.586 18.299 19.000 -0.192 0.000 0.821 333 A HN 0.545 nan 8.150 nan 0.000 0.443 334 N N -0.225 118.258 118.700 -0.363 0.000 2.354 334 N HA -0.085 4.650 4.740 -0.009 0.000 0.179 334 N C 1.931 177.385 175.510 -0.093 0.000 1.021 334 N CA 1.207 53.983 53.050 -0.457 0.000 0.887 334 N CB -0.149 37.703 38.487 -1.058 0.000 0.974 334 N HN 0.468 nan 8.380 nan 0.000 0.437 335 S N 1.053 116.776 115.700 0.037 0.000 2.382 335 S HA 0.018 4.482 4.470 -0.009 0.000 0.228 335 S C 1.998 176.669 174.600 0.119 0.000 1.027 335 S CA 0.656 58.959 58.200 0.172 0.000 0.991 335 S CB -0.077 63.186 63.200 0.104 0.000 0.823 335 S HN 0.200 nan 8.310 nan 0.000 0.469 336 L N 0.894 122.167 121.223 0.084 0.000 2.072 336 L HA 0.052 4.386 4.340 -0.009 0.000 0.205 336 L C 2.981 179.932 176.870 0.134 0.000 1.079 336 L CA 1.022 55.933 54.840 0.119 0.000 0.752 336 L CB -0.692 41.475 42.059 0.179 0.000 0.906 336 L HN 0.396 nan 8.230 nan 0.000 0.436 337 A N 0.163 123.037 122.820 0.090 0.000 1.908 337 A HA -0.266 4.049 4.320 -0.009 0.000 0.218 337 A C 2.145 179.803 177.584 0.122 0.000 1.181 337 A CA 1.692 53.782 52.037 0.088 0.000 0.627 337 A CB -1.243 17.714 19.000 -0.072 0.000 0.818 337 A HN 0.712 nan 8.150 nan 0.000 0.445 338 C N -1.697 117.698 119.300 0.159 0.000 2.428 338 C HA 0.421 4.876 4.460 -0.009 0.000 0.347 338 C C 1.116 176.182 174.990 0.127 0.000 1.345 338 C CA 0.222 59.346 59.018 0.176 0.000 1.586 338 C CB -1.940 25.927 27.740 0.213 0.000 1.638 338 C HN 0.616 nan 8.230 nan 0.000 0.597 339 Q N -0.633 119.235 119.800 0.113 0.000 1.982 339 Q HA 0.236 4.570 4.340 -0.009 0.000 0.208 339 Q C 1.386 177.437 176.000 0.085 0.000 0.751 339 Q CA 0.462 56.319 55.803 0.089 0.000 0.914 339 Q CB 0.920 29.704 28.738 0.077 0.000 1.207 339 Q HN 0.695 nan 8.270 nan 0.000 0.433 340 G N 2.045 110.905 108.800 0.100 0.000 2.136 340 G HA2 -0.304 3.650 3.960 -0.009 0.000 0.242 340 G HA3 -0.304 3.650 3.960 -0.009 0.000 0.242 340 G C 0.556 175.510 174.900 0.089 0.000 0.989 340 G CA 0.669 45.824 45.100 0.092 0.000 0.682 340 G HN 0.219 nan 8.290 nan 0.000 0.522 341 K N -1.085 119.378 120.400 0.105 0.000 2.358 341 K HA 0.219 4.533 4.320 -0.009 0.000 0.197 341 K C 0.631 177.302 176.600 0.117 0.000 1.025 341 K CA -0.504 55.837 56.287 0.089 0.000 1.104 341 K CB 0.563 33.110 32.500 0.077 0.000 0.855 341 K HN 0.416 nan 8.250 nan 0.000 0.531 342 Y N 1.887 122.198 120.300 0.018 0.000 2.346 342 Y HA 0.057 4.602 4.550 -0.010 0.000 0.330 342 Y C -0.324 175.581 175.900 0.007 0.000 1.178 342 Y CA 0.175 58.280 58.100 0.009 0.000 1.331 342 Y CB 0.918 39.380 38.460 0.003 0.000 1.253 342 Y HN -0.198 nan 8.280 nan 0.000 0.529 343 T N 4.867 118.968 114.554 -0.756 0.000 2.809 343 T HA 0.248 4.592 4.350 -0.009 0.000 0.284 343 T C -0.617 173.553 174.700 -0.884 0.000 0.992 343 T CA -0.849 60.911 62.100 -0.566 0.000 0.957 343 T CB 0.736 69.430 68.868 -0.290 0.000 0.942 343 T HN 0.666 nan 8.240 nan 0.000 0.439 344 S N 2.460 117.848 115.700 -0.521 0.000 2.626 344 S HA -0.020 4.444 4.470 -0.009 0.000 0.303 344 S C 1.369 175.845 174.600 -0.206 0.000 1.256 344 S CA -0.335 57.696 58.200 -0.283 0.000 1.069 344 S CB 0.347 63.511 63.200 -0.060 0.000 0.807 344 S HN 0.756 nan 8.310 nan 0.000 0.500 345 S N 2.362 118.005 115.700 -0.095 0.000 2.388 345 S HA 0.342 4.806 4.470 -0.009 0.000 0.223 345 S C 1.369 175.966 174.600 -0.005 0.000 1.034 345 S CA 0.478 58.659 58.200 -0.033 0.000 0.963 345 S CB -0.265 62.964 63.200 0.047 0.000 0.827 345 S HN 1.158 nan 8.310 nan 0.000 0.481 346 G N 0.196 109.008 108.800 0.020 0.000 2.253 346 G HA2 0.152 4.106 3.960 -0.009 0.000 0.190 346 G HA3 0.152 4.106 3.960 -0.009 0.000 0.190 346 G C -1.705 173.213 174.900 0.030 0.000 1.274 346 G CA -0.421 44.691 45.100 0.021 0.000 1.275 346 G HN 0.219 nan 8.290 nan 0.000 0.518 347 Q N -0.468 119.346 119.800 0.023 0.000 2.507 347 Q HA 0.653 4.988 4.340 -0.009 0.000 0.248 347 Q C -0.024 175.987 176.000 0.018 0.000 0.941 347 Q CA 0.501 56.318 55.803 0.022 0.000 1.003 347 Q CB 1.138 29.889 28.738 0.022 0.000 1.517 347 Q HN 2.062 nan 8.270 nan 0.000 0.443 348 A N 1.593 124.424 122.820 0.018 0.000 1.480 348 A HA 0.643 4.957 4.320 -0.009 0.000 0.207 348 A C 0.291 177.886 177.584 0.017 0.000 1.923 348 A CA 0.934 52.981 52.037 0.016 0.000 1.531 348 A CB 0.262 19.271 19.000 0.015 0.000 1.476 348 A HN 0.832 nan 8.150 nan 0.000 0.317 349 G N -2.906 105.906 108.800 0.020 0.000 2.682 349 G HA2 0.604 4.558 3.960 -0.009 0.000 0.303 349 G HA3 0.604 4.558 3.960 -0.009 0.000 0.303 349 G C 0.551 175.466 174.900 0.026 0.000 1.341 349 G CA 0.823 45.937 45.100 0.022 0.000 0.784 349 G HN 1.852 nan 8.290 nan 0.000 0.497 350 A N -2.143 120.694 122.820 0.029 0.000 2.816 350 A HA 0.200 4.515 4.320 -0.009 0.000 0.270 350 A C 1.230 178.834 177.584 0.034 0.000 1.413 350 A CA 1.801 53.859 52.037 0.035 0.000 0.866 350 A CB -1.808 17.215 19.000 0.039 0.000 1.032 350 A HN 2.548 nan 8.150 nan 0.000 0.642 351 A N -0.893 121.944 122.820 0.027 0.000 2.280 351 A HA 0.810 5.125 4.320 -0.009 0.000 0.268 351 A C 0.659 178.258 177.584 0.024 0.000 1.111 351 A CA 0.437 52.487 52.037 0.022 0.000 0.814 351 A CB 0.400 19.410 19.000 0.016 0.000 1.093 351 A HN 2.264 nan 8.150 nan 0.000 0.498 352 A N 0.041 122.872 122.820 0.018 0.000 2.318 352 A HA 0.597 4.912 4.320 -0.009 0.000 0.317 352 A C 0.002 177.594 177.584 0.012 0.000 1.159 352 A CA -0.201 51.848 52.037 0.020 0.000 0.799 352 A CB 0.881 19.895 19.000 0.022 0.000 1.194 352 A HN 1.027 nan 8.150 nan 0.000 0.479 353 S N 2.163 117.872 115.700 0.016 0.000 2.409 353 S HA 0.221 4.685 4.470 -0.009 0.000 0.308 353 S C -0.259 174.346 174.600 0.009 0.000 1.080 353 S CA -0.479 57.728 58.200 0.012 0.000 1.081 353 S CB -0.201 63.010 63.200 0.018 0.000 1.009 353 S HN 0.562 nan 8.310 nan 0.000 0.502 354 E N 3.445 123.645 120.200 -0.000 0.000 1.814 354 E HA 0.238 4.583 4.350 -0.009 0.000 0.264 354 E C -0.069 176.528 176.600 -0.006 0.000 1.179 354 E CA 0.004 56.401 56.400 -0.005 0.000 0.972 354 E CB -0.183 29.508 29.700 -0.015 0.000 1.077 354 E HN 0.676 nan 8.360 nan 0.000 0.417 355 S N 0.362 116.066 115.700 0.006 0.000 3.031 355 S HA -0.186 4.279 4.470 -0.009 0.000 0.856 355 S C -0.349 174.275 174.600 0.040 0.000 0.982 355 S CA -0.365 57.845 58.200 0.017 0.000 1.334 355 S CB -0.433 62.769 63.200 0.003 0.000 0.950 355 S HN 0.599 nan 8.310 nan 0.000 0.240 356 L N 4.174 125.427 121.223 0.049 0.000 2.264 356 L HA 0.698 5.032 4.340 -0.009 0.000 0.289 356 L C 0.190 177.138 176.870 0.131 0.000 1.044 356 L CA -0.244 54.627 54.840 0.051 0.000 0.807 356 L CB 0.726 42.777 42.059 -0.013 0.000 1.192 356 L HN 0.786 nan 8.230 nan 0.000 0.425 357 F N 5.078 124.991 119.950 -0.062 0.000 2.423 357 F HA 0.344 4.865 4.527 -0.009 0.000 0.269 357 F C 0.933 176.687 175.800 -0.077 0.000 0.880 357 F CA -0.292 57.670 58.000 -0.064 0.000 1.134 357 F CB 0.634 39.606 39.000 -0.048 0.000 1.143 357 F HN 0.373 nan 8.300 nan 0.000 0.802 358 I N 0.676 121.254 120.570 0.015 0.000 2.802 358 I HA 0.508 4.673 4.170 -0.009 0.000 0.307 358 I C -1.253 174.832 176.117 -0.053 0.000 1.232 358 I CA -0.144 61.096 61.300 -0.099 0.000 1.060 358 I CB 0.327 38.310 38.000 -0.027 0.000 1.866 358 I HN -0.059 nan 8.210 nan 0.000 0.568 359 S N 2.353 118.006 115.700 -0.078 0.000 2.543 359 S HA 0.535 5.000 4.470 -0.009 0.000 0.271 359 S C -0.506 174.041 174.600 -0.088 0.000 1.148 359 S CA -0.826 57.340 58.200 -0.056 0.000 0.914 359 S CB 1.641 64.826 63.200 -0.024 0.000 1.096 359 S HN 0.793 nan 8.310 nan 0.000 0.471 360 N N 1.341 120.007 118.700 -0.056 0.000 5.925 360 N HA -0.217 4.517 4.740 -0.009 0.000 0.361 360 N C 0.082 175.576 175.510 -0.027 0.000 0.922 360 N CA 1.422 54.440 53.050 -0.053 0.000 1.177 360 N CB -0.535 37.874 38.487 -0.130 0.000 0.806 360 N HN 0.910 nan 8.380 nan 0.000 0.456 361 H N -3.162 115.815 119.070 -0.156 0.000 1.829 361 H HA 0.378 4.929 4.556 -0.009 0.000 0.119 361 H C -0.457 174.800 175.328 -0.118 0.000 0.952 361 H CA 1.063 57.029 56.048 -0.136 0.000 0.460 361 H CB -0.350 29.361 29.762 -0.086 0.000 0.358 361 H HN 0.663 nan 8.280 nan 0.000 0.238 362 A N 0.420 123.280 122.820 0.065 0.000 2.606 362 A HA 0.535 4.850 4.320 -0.009 0.000 0.290 362 A C -0.684 177.009 177.584 0.181 0.000 1.174 362 A CA 0.013 52.086 52.037 0.061 0.000 0.958 362 A CB -0.162 18.828 19.000 -0.016 0.000 1.194 362 A HN 0.342 nan 8.150 nan 0.000 0.526 363 Y N 0.000 120.321 120.300 0.035 0.000 2.660 363 Y HA 0.000 4.544 4.550 -0.009 0.000 0.201 363 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 363 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758