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 3dfp_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AANESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK 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 KYTPSXXXXX DATA SEQUENCE XXXXXXXXSN 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 0.000 177.093 177.300 -0.345 0.000 1.155 1 P CA 0.000 63.010 63.100 -0.150 0.000 0.800 1 P CB 0.000 31.683 31.700 -0.029 0.000 0.726 2 H N -0.439 118.615 119.070 -0.028 0.000 2.538 2 H HA 0.529 5.086 4.556 0.000 0.000 0.353 2 H C -0.592 174.608 175.328 -0.214 0.000 1.109 2 H CA -0.528 55.449 56.048 -0.119 0.000 1.192 2 H CB 2.517 32.203 29.762 -0.126 0.000 1.555 2 H HN 0.321 nan 8.280 nan 0.000 0.518 3 S N 2.337 117.941 115.700 -0.160 0.000 2.523 3 S HA 0.135 4.605 4.470 -0.000 0.000 0.275 3 S C -0.375 173.979 174.600 -0.411 0.000 1.281 3 S CA -0.409 57.657 58.200 -0.223 0.000 1.050 3 S CB 0.087 63.205 63.200 -0.136 0.000 0.937 3 S HN 0.568 nan 8.310 nan 0.000 0.492 4 H N 4.234 123.237 119.070 -0.111 0.000 2.380 4 H HA 0.281 4.838 4.556 0.001 0.000 0.231 4 H C -2.386 172.876 175.328 -0.110 0.000 1.415 4 H CA -1.557 54.437 56.048 -0.090 0.000 1.433 4 H CB 0.107 29.819 29.762 -0.082 0.000 1.544 4 H HN 0.546 nan 8.280 nan 0.000 0.503 5 P HA -0.138 nan 4.420 nan 0.000 0.247 5 P C 0.842 178.127 177.300 -0.025 0.000 1.103 5 P CA 0.379 63.455 63.100 -0.040 0.000 0.797 5 P CB 0.435 32.112 31.700 -0.038 0.000 0.710 6 A N 4.010 126.811 122.820 -0.032 0.000 2.016 6 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 6 A C 0.745 178.315 177.584 -0.024 0.000 1.162 6 A CA 1.004 53.038 52.037 -0.006 0.000 0.662 6 A CB -0.070 18.952 19.000 0.036 0.000 0.812 6 A HN 0.498 nan 8.150 nan 0.000 0.450 7 L N -0.341 120.846 121.223 -0.060 0.000 2.388 7 L HA 0.400 4.740 4.340 -0.000 0.000 0.264 7 L C 0.179 176.983 176.870 -0.111 0.000 0.998 7 L CA -0.828 53.954 54.840 -0.097 0.000 0.817 7 L CB 2.403 44.361 42.059 -0.169 0.000 1.338 7 L HN 0.228 nan 8.230 nan 0.000 0.414 8 T N -2.223 112.274 114.554 -0.095 0.000 2.847 8 T HA 0.346 4.696 4.350 -0.000 0.000 0.279 8 T C -2.102 172.533 174.700 -0.109 0.000 0.984 8 T CA -1.728 60.323 62.100 -0.083 0.000 0.988 8 T CB 1.527 70.363 68.868 -0.054 0.000 1.040 8 T HN 0.294 nan 8.240 nan 0.000 0.528 9 P HA -0.061 nan 4.420 nan 0.000 0.216 9 P C 1.254 178.511 177.300 -0.072 0.000 1.150 9 P CA 0.991 64.040 63.100 -0.084 0.000 0.837 9 P CB 0.062 31.731 31.700 -0.052 0.000 0.786 10 E N -0.419 119.750 120.200 -0.053 0.000 2.051 10 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 10 E C 2.149 178.727 176.600 -0.037 0.000 0.991 10 E CA 1.277 57.656 56.400 -0.035 0.000 0.799 10 E CB -0.896 28.789 29.700 -0.025 0.000 0.748 10 E HN 0.378 nan 8.360 nan 0.000 0.449 11 Q N 0.360 120.127 119.800 -0.055 0.000 2.124 11 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 11 Q C 2.042 178.001 176.000 -0.067 0.000 0.977 11 Q CA 1.269 57.041 55.803 -0.050 0.000 0.850 11 Q CB -0.120 28.582 28.738 -0.060 0.000 0.901 11 Q HN 0.189 nan 8.270 nan 0.000 0.429 12 K N 0.850 121.150 120.400 -0.166 0.000 2.026 12 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 12 K C 2.084 178.706 176.600 0.037 0.000 1.048 12 K CA 1.038 57.164 56.287 -0.267 0.000 0.929 12 K CB -0.102 32.047 32.500 -0.585 0.000 0.713 12 K HN 0.043 nan 8.250 nan 0.000 0.439 13 K N 1.601 122.008 120.400 0.011 0.000 2.032 13 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 13 K C 2.135 178.774 176.600 0.065 0.000 1.048 13 K CA 1.821 58.136 56.287 0.048 0.000 0.927 13 K CB 0.006 32.513 32.500 0.012 0.000 0.712 13 K HN 0.162 nan 8.250 nan 0.000 0.441 14 E N 0.564 120.793 120.200 0.048 0.000 2.038 14 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 14 E C 2.099 178.751 176.600 0.087 0.000 1.000 14 E CA 1.481 57.914 56.400 0.054 0.000 0.803 14 E CB -0.124 29.598 29.700 0.038 0.000 0.750 14 E HN 0.331 nan 8.360 nan 0.000 0.448 15 L N 0.430 121.725 121.223 0.119 0.000 2.046 15 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 15 L C 2.861 179.831 176.870 0.167 0.000 1.077 15 L CA 1.263 56.193 54.840 0.151 0.000 0.747 15 L CB -0.571 41.616 42.059 0.213 0.000 0.896 15 L HN 0.188 nan 8.230 nan 0.000 0.432 16 S N -0.351 115.490 115.700 0.235 0.000 2.368 16 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 16 S C 1.675 176.416 174.600 0.236 0.000 1.030 16 S CA 1.574 59.916 58.200 0.236 0.000 0.999 16 S CB -0.230 63.123 63.200 0.254 0.000 0.844 16 S HN 0.397 nan 8.310 nan 0.000 0.459 17 D N 1.176 121.653 120.400 0.129 0.000 2.117 17 D HA -0.041 4.599 4.640 -0.000 0.000 0.197 17 D C 1.924 178.278 176.300 0.090 0.000 0.987 17 D CA 1.152 55.201 54.000 0.081 0.000 0.829 17 D CB -0.386 40.437 40.800 0.038 0.000 0.961 17 D HN 0.466 nan 8.370 nan 0.000 0.460 18 I N 1.282 121.898 120.570 0.076 0.000 2.179 18 I HA -0.254 3.915 4.170 -0.000 0.000 0.242 18 I C 2.551 178.667 176.117 -0.001 0.000 1.088 18 I CA 1.011 62.339 61.300 0.047 0.000 1.357 18 I CB -0.259 37.781 38.000 0.066 0.000 1.051 18 I HN -0.084 nan 8.210 nan 0.000 0.409 19 A N 0.356 123.178 122.820 0.004 0.000 1.883 19 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 19 A C 2.077 179.579 177.584 -0.138 0.000 1.186 19 A CA 2.036 54.014 52.037 -0.099 0.000 0.624 19 A CB -1.106 17.830 19.000 -0.106 0.000 0.822 19 A HN 0.442 nan 8.150 nan 0.000 0.444 20 H N -0.645 118.381 119.070 -0.074 0.000 2.387 20 H HA -0.010 4.546 4.556 -0.000 0.000 0.299 20 H C 2.336 177.616 175.328 -0.081 0.000 1.090 20 H CA 1.632 57.638 56.048 -0.070 0.000 1.332 20 H CB -0.036 29.700 29.762 -0.043 0.000 1.386 20 H HN 0.425 nan 8.280 nan 0.000 0.516 21 R N 0.099 120.622 120.500 0.039 0.000 2.081 21 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 21 R C 2.193 178.442 176.300 -0.084 0.000 1.131 21 R CA 1.493 57.585 56.100 -0.013 0.000 0.960 21 R CB -0.332 29.965 30.300 -0.006 0.000 0.856 21 R HN 0.352 nan 8.270 nan 0.000 0.436 22 I N 0.911 121.387 120.570 -0.156 0.000 2.226 22 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 22 I C 1.832 177.796 176.117 -0.256 0.000 1.100 22 I CA 1.183 62.327 61.300 -0.261 0.000 1.374 22 I CB -0.109 37.616 38.000 -0.459 0.000 1.057 22 I HN 0.046 nan 8.210 nan 0.000 0.413 23 V N -1.335 118.443 119.914 -0.226 0.000 3.170 23 V HA 0.533 4.653 4.120 -0.000 0.000 0.354 23 V C 0.882 176.894 176.094 -0.136 0.000 1.350 23 V CA -0.749 61.422 62.300 -0.216 0.000 1.244 23 V CB -1.131 30.555 31.823 -0.228 0.000 1.222 23 V HN 0.166 nan 8.190 nan 0.000 0.478 24 A N 1.509 124.271 122.820 -0.098 0.000 2.507 24 A HA 0.454 4.774 4.320 -0.000 0.000 0.235 24 A C -1.956 175.600 177.584 -0.046 0.000 1.070 24 A CA -0.696 51.314 52.037 -0.046 0.000 0.768 24 A CB -0.690 18.292 19.000 -0.030 0.000 1.011 24 A HN 0.506 nan 8.150 nan 0.000 0.502 25 P HA 0.173 nan 4.420 nan 0.000 0.260 25 P C 1.003 178.299 177.300 -0.006 0.000 1.172 25 P CA 2.155 65.250 63.100 -0.009 0.000 0.760 25 P CB 0.294 31.995 31.700 0.002 0.000 0.773 26 G N 2.148 110.951 108.800 0.005 0.000 2.179 26 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 26 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 26 G C 0.060 174.977 174.900 0.028 0.000 0.977 26 G CA -0.089 45.029 45.100 0.029 0.000 0.641 26 G HN 0.531 nan 8.290 nan 0.000 0.533 27 K N 0.074 120.447 120.400 -0.045 0.000 2.156 27 K HA 0.686 5.005 4.320 -0.000 0.000 0.250 27 K C 0.533 176.897 176.600 -0.393 0.000 0.955 27 K CA -0.203 56.011 56.287 -0.121 0.000 0.855 27 K CB 2.027 34.456 32.500 -0.119 0.000 1.101 27 K HN 0.360 nan 8.250 nan 0.000 0.434 28 G N 0.877 109.270 108.800 -0.679 0.000 2.975 28 G HA2 0.651 4.611 3.960 -0.000 0.000 0.291 28 G HA3 0.651 4.611 3.960 -0.000 0.000 0.291 28 G C -1.275 173.125 174.900 -0.834 0.000 1.334 28 G CA -0.753 43.408 45.100 -1.564 0.000 0.843 28 G HN 0.440 nan 8.290 nan 0.000 0.548 29 I N 0.136 120.262 120.570 -0.740 0.000 2.569 29 I HA 0.395 4.565 4.170 -0.000 0.000 0.296 29 I C -1.180 175.001 176.117 0.107 0.000 1.028 29 I CA -0.809 60.383 61.300 -0.179 0.000 1.082 29 I CB 2.294 40.213 38.000 -0.136 0.000 1.264 29 I HN 0.296 nan 8.210 nan 0.000 0.429 30 L N 6.231 127.547 121.223 0.155 0.000 2.265 30 L HA 0.650 4.990 4.340 -0.000 0.000 0.289 30 L C -0.033 176.910 176.870 0.121 0.000 1.033 30 L CA -0.145 54.807 54.840 0.186 0.000 0.814 30 L CB 1.108 43.261 42.059 0.157 0.000 1.203 30 L HN 0.661 nan 8.230 nan 0.000 0.423 31 A N 4.855 127.758 122.820 0.138 0.000 2.506 31 A HA 0.689 5.009 4.320 -0.000 0.000 0.320 31 A C 0.568 178.185 177.584 0.055 0.000 1.424 31 A CA 0.167 52.266 52.037 0.104 0.000 1.044 31 A CB 0.002 19.083 19.000 0.136 0.000 1.140 31 A HN 1.073 nan 8.150 nan 0.000 0.538 32 A N 3.158 125.981 122.820 0.006 0.000 2.637 32 A HA 0.205 4.525 4.320 -0.000 0.000 0.293 32 A C 0.754 178.336 177.584 -0.004 0.000 1.216 32 A CA -0.176 51.840 52.037 -0.035 0.000 0.956 32 A CB -0.294 18.620 19.000 -0.145 0.000 1.174 32 A HN 0.817 nan 8.150 nan 0.000 0.525 33 N N 0.237 118.959 118.700 0.036 0.000 2.375 33 N HA 0.024 4.763 4.740 -0.000 0.000 0.220 33 N C -0.709 174.856 175.510 0.092 0.000 1.170 33 N CA -0.043 53.066 53.050 0.099 0.000 0.833 33 N CB 0.155 38.695 38.487 0.089 0.000 1.069 33 N HN 0.381 nan 8.380 nan 0.000 0.479 34 E N 1.104 121.307 120.200 0.004 0.000 2.392 34 E HA 0.077 4.427 4.350 -0.000 0.000 0.264 34 E C 0.375 176.764 176.600 -0.352 0.000 1.024 34 E CA -0.202 56.141 56.400 -0.095 0.000 0.903 34 E CB 0.709 30.379 29.700 -0.050 0.000 0.963 34 E HN 0.423 nan 8.360 nan 0.000 0.432 35 S N 1.078 116.469 115.700 -0.516 0.000 2.681 35 S HA 0.179 4.649 4.470 -0.000 0.000 0.270 35 S C 1.000 175.287 174.600 -0.521 0.000 1.209 35 S CA -0.584 57.002 58.200 -1.024 0.000 0.988 35 S CB 1.273 64.041 63.200 -0.718 0.000 1.006 35 S HN 0.466 nan 8.310 nan 0.000 0.558 36 T N 1.089 115.376 114.554 -0.446 0.000 2.759 36 T HA -0.019 4.331 4.350 -0.000 0.000 0.269 36 T C 1.936 176.558 174.700 -0.130 0.000 1.042 36 T CA 1.786 63.775 62.100 -0.184 0.000 1.140 36 T CB -1.074 67.742 68.868 -0.086 0.000 0.864 36 T HN 0.844 nan 8.240 nan 0.000 0.455 37 G N 1.318 110.036 108.800 -0.138 0.000 2.394 37 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.215 37 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.215 37 G C 1.846 176.695 174.900 -0.085 0.000 1.165 37 G CA 1.045 46.092 45.100 -0.088 0.000 0.784 37 G HN 0.627 nan 8.290 nan 0.000 0.535 38 S N -0.078 115.555 115.700 -0.112 0.000 2.522 38 S HA 0.093 4.563 4.470 -0.000 0.000 0.227 38 S C 2.016 176.574 174.600 -0.071 0.000 0.986 38 S CA 0.646 58.795 58.200 -0.083 0.000 0.929 38 S CB 0.082 63.231 63.200 -0.085 0.000 0.769 38 S HN 0.174 nan 8.310 nan 0.000 0.529 39 I N 1.507 122.026 120.570 -0.086 0.000 3.427 39 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 39 I C 2.241 178.330 176.117 -0.047 0.000 1.249 39 I CA 0.090 61.356 61.300 -0.056 0.000 1.421 39 I CB -0.507 37.463 38.000 -0.050 0.000 1.086 39 I HN 0.249 nan 8.210 nan 0.000 0.448 40 A N 0.727 123.517 122.820 -0.050 0.000 1.869 40 A HA -0.336 3.984 4.320 -0.000 0.000 0.218 40 A C 2.426 179.986 177.584 -0.040 0.000 1.203 40 A CA 2.350 54.363 52.037 -0.040 0.000 0.638 40 A CB -0.850 18.127 19.000 -0.038 0.000 0.831 40 A HN 0.451 nan 8.150 nan 0.000 0.450 41 K N -0.754 119.623 120.400 -0.039 0.000 2.074 41 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 41 K C 2.319 178.893 176.600 -0.042 0.000 1.048 41 K CA 1.776 58.041 56.287 -0.037 0.000 0.926 41 K CB -0.175 32.305 32.500 -0.032 0.000 0.713 41 K HN 0.446 nan 8.250 nan 0.000 0.444 42 R N 0.188 120.661 120.500 -0.045 0.000 2.075 42 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 42 R C 2.319 178.575 176.300 -0.074 0.000 1.126 42 R CA 1.341 57.408 56.100 -0.054 0.000 0.963 42 R CB -0.159 30.109 30.300 -0.054 0.000 0.858 42 R HN 0.223 nan 8.270 nan 0.000 0.435 43 L N 0.113 121.293 121.223 -0.072 0.000 2.201 43 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 43 L C 2.461 179.278 176.870 -0.088 0.000 1.105 43 L CA 0.855 55.645 54.840 -0.083 0.000 0.775 43 L CB -0.254 41.778 42.059 -0.046 0.000 0.913 43 L HN 0.197 nan 8.230 nan 0.000 0.440 44 Q N 0.519 120.279 119.800 -0.067 0.000 2.119 44 Q HA -0.172 4.168 4.340 -0.000 0.000 0.201 44 Q C 2.346 178.306 176.000 -0.066 0.000 0.972 44 Q CA 1.912 57.678 55.803 -0.062 0.000 0.847 44 Q CB -0.073 28.636 28.738 -0.047 0.000 0.903 44 Q HN 0.505 nan 8.270 nan 0.000 0.433 45 S N 0.119 115.781 115.700 -0.063 0.000 2.419 45 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 45 S C 1.545 176.102 174.600 -0.073 0.000 1.016 45 S CA 1.099 59.264 58.200 -0.058 0.000 0.974 45 S CB -0.647 62.524 63.200 -0.048 0.000 0.786 45 S HN 0.625 nan 8.310 nan 0.000 0.492 46 I N -2.697 117.813 120.570 -0.101 0.000 3.927 46 I HA 0.573 4.743 4.170 -0.000 0.000 0.332 46 I C 0.836 176.856 176.117 -0.163 0.000 1.485 46 I CA -0.274 60.945 61.300 -0.135 0.000 1.131 46 I CB -0.416 37.477 38.000 -0.178 0.000 1.092 46 I HN 0.223 nan 8.210 nan 0.000 0.410 47 G N 2.243 110.967 108.800 -0.125 0.000 2.370 47 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.293 47 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.293 47 G C -0.150 174.658 174.900 -0.153 0.000 0.992 47 G CA 0.668 45.697 45.100 -0.119 0.000 1.247 47 G HN 0.523 nan 8.290 nan 0.000 0.505 48 T N 0.217 114.679 114.554 -0.153 0.000 2.881 48 T HA 0.431 4.781 4.350 -0.000 0.000 0.290 48 T C 0.016 174.663 174.700 -0.089 0.000 1.000 48 T CA -0.646 61.354 62.100 -0.166 0.000 0.978 48 T CB 2.108 70.812 68.868 -0.273 0.000 0.997 48 T HN 0.477 nan 8.240 nan 0.000 0.443 49 E N 2.446 122.609 120.200 -0.062 0.000 2.414 49 E HA -0.003 4.347 4.350 -0.000 0.000 0.263 49 E C 0.126 176.728 176.600 0.002 0.000 1.000 49 E CA -0.256 56.128 56.400 -0.027 0.000 0.914 49 E CB 0.417 30.106 29.700 -0.018 0.000 0.948 49 E HN 0.377 nan 8.360 nan 0.000 0.444 50 N N 3.847 122.550 118.700 0.005 0.000 2.739 50 N HA 0.015 4.755 4.740 -0.000 0.000 0.266 50 N C -1.277 174.257 175.510 0.040 0.000 1.168 50 N CA 0.048 53.112 53.050 0.023 0.000 1.055 50 N CB -0.016 38.474 38.487 0.005 0.000 1.393 50 N HN 0.452 nan 8.380 nan 0.000 0.514 51 T N -1.683 112.910 114.554 0.065 0.000 2.932 51 T HA 0.263 4.613 4.350 -0.000 0.000 0.289 51 T C 1.079 175.842 174.700 0.106 0.000 1.039 51 T CA -0.805 61.339 62.100 0.073 0.000 1.024 51 T CB 2.108 71.015 68.868 0.065 0.000 1.090 51 T HN 0.315 nan 8.240 nan 0.000 0.496 52 E N 0.222 120.485 120.200 0.105 0.000 2.130 52 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 52 E C 1.706 178.402 176.600 0.159 0.000 0.998 52 E CA 1.669 58.148 56.400 0.132 0.000 0.806 52 E CB -0.016 29.758 29.700 0.123 0.000 0.738 52 E HN 0.766 nan 8.360 nan 0.000 0.459 53 E N 0.992 121.279 120.200 0.145 0.000 2.051 53 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 53 E C 1.745 178.488 176.600 0.239 0.000 0.991 53 E CA 1.725 58.227 56.400 0.169 0.000 0.799 53 E CB -0.308 29.466 29.700 0.122 0.000 0.748 53 E HN 0.254 nan 8.360 nan 0.000 0.449 54 N N 0.362 119.201 118.700 0.232 0.000 2.166 54 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 54 N C 1.825 177.577 175.510 0.403 0.000 1.019 54 N CA 1.098 54.360 53.050 0.353 0.000 0.856 54 N CB -0.235 38.423 38.487 0.284 0.000 0.993 54 N HN 0.214 nan 8.380 nan 0.000 0.426 55 R N 0.677 121.346 120.500 0.281 0.000 2.075 55 R HA -0.000 4.340 4.340 -0.000 0.000 0.232 55 R C 2.277 178.714 176.300 0.228 0.000 1.126 55 R CA 0.761 57.011 56.100 0.249 0.000 0.963 55 R CB -0.215 30.192 30.300 0.179 0.000 0.858 55 R HN 0.222 nan 8.270 nan 0.000 0.435 56 R N 0.172 120.823 120.500 0.251 0.000 2.081 56 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 56 R C 2.076 178.528 176.300 0.253 0.000 1.131 56 R CA 1.486 57.759 56.100 0.288 0.000 0.960 56 R CB -0.275 30.200 30.300 0.293 0.000 0.856 56 R HN 0.145 nan 8.270 nan 0.000 0.436 57 F N 0.282 120.306 119.950 0.122 0.000 2.146 57 F HA -0.232 4.295 4.527 0.000 0.000 0.298 57 F C 2.052 177.745 175.800 -0.177 0.000 1.096 57 F CA 1.477 59.502 58.000 0.041 0.000 1.275 57 F CB -0.566 38.512 39.000 0.130 0.000 1.008 57 F HN 0.064 nan 8.300 nan 0.000 0.480 58 Y N 1.107 121.214 120.300 -0.322 0.000 2.145 58 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 58 Y C 2.482 178.060 175.900 -0.537 0.000 1.145 58 Y CA 1.819 59.495 58.100 -0.707 0.000 1.148 58 Y CB -0.707 37.462 38.460 -0.486 0.000 0.981 58 Y HN -0.122 nan 8.280 nan 0.000 0.507 59 R N 0.549 120.744 120.500 -0.508 0.000 2.091 59 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 59 R C 2.452 178.295 176.300 -0.762 0.000 1.136 59 R CA 1.759 57.453 56.100 -0.678 0.000 0.959 59 R CB -0.927 29.055 30.300 -0.530 0.000 0.856 59 R HN 0.604 nan 8.270 nan 0.000 0.437 60 Q N 0.255 119.720 119.800 -0.559 0.000 2.096 60 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 60 Q C 2.020 177.734 176.000 -0.476 0.000 0.982 60 Q CA 1.591 57.169 55.803 -0.373 0.000 0.850 60 Q CB -0.203 28.474 28.738 -0.101 0.000 0.901 60 Q HN 0.431 nan 8.270 nan 0.000 0.422 61 L N 0.255 121.072 121.223 -0.677 0.000 2.042 61 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 61 L C 2.099 178.674 176.870 -0.492 0.000 1.076 61 L CA 1.237 55.700 54.840 -0.627 0.000 0.749 61 L CB -0.117 41.472 42.059 -0.783 0.000 0.893 61 L HN 0.331 nan 8.230 nan 0.000 0.432 62 L N -0.790 120.042 121.223 -0.651 0.000 2.095 62 L HA -0.173 4.167 4.340 -0.000 0.000 0.204 62 L C 2.415 179.035 176.870 -0.418 0.000 1.080 62 L CA 0.859 55.294 54.840 -0.676 0.000 0.759 62 L CB -0.394 41.105 42.059 -0.932 0.000 0.914 62 L HN 0.279 nan 8.230 nan 0.000 0.439 63 L N -0.431 120.548 121.223 -0.408 0.000 2.291 63 L HA -0.084 4.256 4.340 -0.000 0.000 0.214 63 L C 2.018 178.819 176.870 -0.115 0.000 1.120 63 L CA 1.310 56.000 54.840 -0.250 0.000 0.799 63 L CB -0.779 41.073 42.059 -0.346 0.000 0.925 63 L HN 0.419 nan 8.230 nan 0.000 0.446 64 T N -3.010 111.469 114.554 -0.125 0.000 3.186 64 T HA 0.464 4.814 4.350 -0.000 0.000 0.257 64 T C 0.724 175.407 174.700 -0.029 0.000 1.029 64 T CA -0.110 61.956 62.100 -0.057 0.000 0.916 64 T CB 0.017 68.849 68.868 -0.060 0.000 1.041 64 T HN 0.154 nan 8.240 nan 0.000 0.562 65 A N 2.526 125.349 122.820 0.006 0.000 2.492 65 A HA 0.409 4.729 4.320 -0.000 0.000 0.236 65 A C 0.545 178.145 177.584 0.026 0.000 1.078 65 A CA -0.305 51.763 52.037 0.052 0.000 0.773 65 A CB -0.322 18.787 19.000 0.182 0.000 1.023 65 A HN 0.785 nan 8.150 nan 0.000 0.504 66 D N 0.277 120.685 120.400 0.013 0.000 2.364 66 D HA 0.019 4.659 4.640 -0.000 0.000 0.236 66 D C 0.114 176.412 176.300 -0.002 0.000 1.221 66 D CA 0.048 54.050 54.000 0.003 0.000 0.891 66 D CB 0.399 41.199 40.800 0.001 0.000 1.190 66 D HN 0.444 nan 8.370 nan 0.000 0.449 67 D N -0.095 120.304 120.400 -0.001 0.000 2.393 67 D HA -0.145 4.494 4.640 -0.000 0.000 0.220 67 D C 1.635 177.928 176.300 -0.012 0.000 0.974 67 D CA 0.594 54.593 54.000 -0.003 0.000 0.931 67 D CB -0.086 40.714 40.800 0.000 0.000 0.889 67 D HN 0.445 nan 8.370 nan 0.000 0.512 68 R N 0.287 120.774 120.500 -0.022 0.000 2.152 68 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 68 R C 2.319 178.589 176.300 -0.049 0.000 1.117 68 R CA 0.770 56.849 56.100 -0.033 0.000 0.981 68 R CB -0.051 30.224 30.300 -0.042 0.000 0.870 68 R HN 0.229 nan 8.270 nan 0.000 0.451 69 V N -1.459 118.419 119.914 -0.061 0.000 3.129 69 V HA -0.038 4.082 4.120 -0.000 0.000 0.259 69 V C 1.197 177.279 176.094 -0.020 0.000 1.116 69 V CA 1.131 63.386 62.300 -0.075 0.000 1.127 69 V CB -0.334 31.424 31.823 -0.108 0.000 0.742 69 V HN 0.087 nan 8.190 nan 0.000 0.474 70 N N 2.507 121.203 118.700 -0.007 0.000 2.061 70 N HA -0.094 4.646 4.740 -0.000 0.000 0.193 70 N C -0.321 175.191 175.510 0.004 0.000 1.030 70 N CA 2.483 55.535 53.050 0.004 0.000 0.856 70 N CB -1.683 36.806 38.487 0.003 0.000 1.023 70 N HN 0.534 nan 8.380 nan 0.000 0.424 71 P HA 0.153 nan 4.420 nan 0.000 0.241 71 P C 0.427 177.735 177.300 0.013 0.000 1.191 71 P CA 0.677 63.779 63.100 0.003 0.000 0.771 71 P CB 0.092 31.793 31.700 0.002 0.000 0.929 72 C N -0.604 118.709 119.300 0.022 0.000 2.558 72 C HA 0.242 4.702 4.460 -0.000 0.000 0.288 72 C C 1.189 176.243 174.990 0.107 0.000 1.338 72 C CA -0.091 58.970 59.018 0.071 0.000 1.760 72 C CB -0.311 27.452 27.740 0.039 0.000 2.159 72 C HN 0.083 nan 8.230 nan 0.000 0.518 73 I N 2.195 122.801 120.570 0.062 0.000 2.307 73 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 73 I C 1.286 177.398 176.117 -0.009 0.000 1.021 73 I CA 0.283 61.615 61.300 0.053 0.000 1.224 73 I CB 0.298 38.356 38.000 0.097 0.000 1.376 73 I HN 0.282 nan 8.210 nan 0.000 0.470 74 G N 4.623 113.374 108.800 -0.082 0.000 2.744 74 G HA2 0.361 4.321 3.960 -0.000 0.000 0.211 74 G HA3 0.361 4.321 3.960 -0.000 0.000 0.211 74 G C 0.592 175.443 174.900 -0.082 0.000 1.146 74 G CA 0.247 45.288 45.100 -0.098 0.000 0.787 74 G HN 0.719 nan 8.290 nan 0.000 0.534 75 G N -1.376 107.391 108.800 -0.056 0.000 2.704 75 G HA2 0.494 4.454 3.960 -0.000 0.000 0.293 75 G HA3 0.494 4.454 3.960 -0.000 0.000 0.293 75 G C -2.130 172.868 174.900 0.163 0.000 1.421 75 G CA -0.408 44.736 45.100 0.072 0.000 0.870 75 G HN 0.372 nan 8.290 nan 0.000 0.492 76 V N 1.417 121.488 119.914 0.262 0.000 2.567 76 V HA 0.370 4.490 4.120 -0.000 0.000 0.298 76 V C -0.344 175.778 176.094 0.047 0.000 1.047 76 V CA -0.501 61.871 62.300 0.120 0.000 0.880 76 V CB 1.478 33.312 31.823 0.018 0.000 1.009 76 V HN 0.687 nan 8.190 nan 0.000 0.429 77 I N 5.927 126.520 120.570 0.038 0.000 2.342 77 I HA 0.453 4.623 4.170 -0.000 0.000 0.291 77 I C -0.309 175.752 176.117 -0.093 0.000 1.010 77 I CA -0.117 61.134 61.300 -0.081 0.000 1.308 77 I CB 0.863 38.874 38.000 0.017 0.000 1.400 77 I HN 0.352 nan 8.210 nan 0.000 0.488 78 L N 5.365 126.495 121.223 -0.155 0.000 2.313 78 L HA 0.545 4.885 4.340 -0.000 0.000 0.268 78 L C -0.459 176.387 176.870 -0.041 0.000 1.010 78 L CA -0.805 53.976 54.840 -0.099 0.000 0.814 78 L CB 1.863 43.833 42.059 -0.148 0.000 1.304 78 L HN 0.397 nan 8.230 nan 0.000 0.441 79 F N -0.476 119.421 119.950 -0.089 0.000 2.378 79 F HA 0.237 4.764 4.527 -0.000 0.000 0.325 79 F C 1.470 177.275 175.800 0.009 0.000 1.097 79 F CA -0.032 57.952 58.000 -0.027 0.000 1.079 79 F CB 0.888 39.900 39.000 0.020 0.000 1.240 79 F HN 0.532 nan 8.300 nan 0.000 0.519 80 H N 1.574 120.087 119.070 -0.930 0.000 2.292 80 H HA -0.237 4.319 4.556 -0.000 0.000 0.292 80 H C 2.147 177.441 175.328 -0.057 0.000 1.100 80 H CA 2.610 58.381 56.048 -0.462 0.000 1.238 80 H CB -0.063 29.389 29.762 -0.517 0.000 1.355 80 H HN 0.830 nan 8.280 nan 0.000 0.484 81 E N -0.890 119.442 120.200 0.220 0.000 2.049 81 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 81 E C 1.970 178.739 176.600 0.281 0.000 1.007 81 E CA 2.152 58.784 56.400 0.387 0.000 0.809 81 E CB -0.113 29.893 29.700 0.511 0.000 0.749 81 E HN 0.612 nan 8.360 nan 0.000 0.450 82 T N 1.984 116.688 114.554 0.250 0.000 2.833 82 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 82 T C 1.821 176.603 174.700 0.137 0.000 1.054 82 T CA 0.768 62.998 62.100 0.215 0.000 1.135 82 T CB -0.211 68.723 68.868 0.110 0.000 0.869 82 T HN 0.204 nan 8.240 nan 0.000 0.466 83 L N -0.118 121.048 121.223 -0.095 0.000 2.261 83 L HA -0.104 4.236 4.340 -0.000 0.000 0.216 83 L C 1.007 177.575 176.870 -0.502 0.000 1.114 83 L CA 1.663 56.283 54.840 -0.366 0.000 0.777 83 L CB -0.173 41.484 42.059 -0.670 0.000 0.910 83 L HN 0.365 nan 8.230 nan 0.000 0.440 84 Y N -1.035 119.261 120.300 -0.007 0.000 2.584 84 Y HA 0.263 4.813 4.550 -0.000 0.000 0.254 84 Y C 0.789 176.680 175.900 -0.015 0.000 1.177 84 Y CA -0.568 57.522 58.100 -0.016 0.000 1.216 84 Y CB 0.219 38.662 38.460 -0.029 0.000 1.172 84 Y HN 0.207 nan 8.280 nan 0.000 0.529 85 Q N 0.467 120.320 119.800 0.088 0.000 2.180 85 Q HA 0.518 4.858 4.340 -0.000 0.000 0.241 85 Q C -0.566 175.134 176.000 -0.500 0.000 0.970 85 Q CA -0.836 54.925 55.803 -0.070 0.000 0.919 85 Q CB 1.798 30.604 28.738 0.113 0.000 1.222 85 Q HN 0.128 nan 8.270 nan 0.000 0.482 86 K N -0.273 119.743 120.400 -0.639 0.000 2.443 86 K HA 0.672 4.992 4.320 -0.000 0.000 0.251 86 K C -1.094 175.010 176.600 -0.827 0.000 0.972 86 K CA -0.717 55.124 56.287 -0.743 0.000 0.833 86 K CB 1.952 34.264 32.500 -0.312 0.000 1.317 86 K HN 0.637 nan 8.250 nan 0.000 0.441 87 A N 0.627 123.087 122.820 -0.600 0.000 2.259 87 A HA 0.126 4.445 4.320 -0.000 0.000 0.278 87 A C 0.399 177.929 177.584 -0.090 0.000 1.107 87 A CA -0.163 51.753 52.037 -0.202 0.000 0.828 87 A CB 0.060 19.056 19.000 -0.007 0.000 1.111 87 A HN 0.834 nan 8.150 nan 0.000 0.498 88 D N 0.404 120.808 120.400 0.006 0.000 2.158 88 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 88 D C 1.060 177.364 176.300 0.005 0.000 0.995 88 D CA 1.936 55.953 54.000 0.028 0.000 0.846 88 D CB -0.272 40.571 40.800 0.072 0.000 0.941 88 D HN 0.740 nan 8.370 nan 0.000 0.456 89 D N -0.721 119.679 120.400 -0.000 0.000 2.378 89 D HA 0.035 4.675 4.640 -0.000 0.000 0.227 89 D C 1.544 177.831 176.300 -0.021 0.000 1.012 89 D CA 0.971 54.969 54.000 -0.004 0.000 0.905 89 D CB -0.235 40.566 40.800 0.003 0.000 0.895 89 D HN 0.293 nan 8.370 nan 0.000 0.532 90 G N 0.192 108.965 108.800 -0.046 0.000 2.195 90 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.246 90 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.246 90 G C 0.268 175.121 174.900 -0.077 0.000 0.984 90 G CA -0.104 44.961 45.100 -0.059 0.000 0.633 90 G HN 0.463 nan 8.290 nan 0.000 0.525 91 R N 1.284 121.740 120.500 -0.075 0.000 2.347 91 R HA 0.373 4.713 4.340 -0.000 0.000 0.304 91 R C -2.463 173.761 176.300 -0.126 0.000 1.072 91 R CA -1.505 54.555 56.100 -0.067 0.000 0.980 91 R CB 0.465 30.749 30.300 -0.026 0.000 0.986 91 R HN 0.136 nan 8.270 nan 0.000 0.448 92 P HA -0.073 nan 4.420 nan 0.000 0.265 92 P C 0.197 177.462 177.300 -0.058 0.000 1.193 92 P CA 0.145 63.167 63.100 -0.129 0.000 0.765 92 P CB 0.332 31.997 31.700 -0.059 0.000 0.823 93 F N 4.376 124.292 119.950 -0.056 0.000 2.120 93 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 93 F C -0.452 175.300 175.800 -0.081 0.000 1.095 93 F CA 1.768 59.723 58.000 -0.074 0.000 1.249 93 F CB -2.693 36.254 39.000 -0.089 0.000 0.995 93 F HN 0.445 nan 8.300 nan 0.000 0.480 94 P HA -0.221 nan 4.420 nan 0.000 0.216 94 P C 1.729 179.042 177.300 0.021 0.000 1.150 94 P CA 1.767 64.873 63.100 0.010 0.000 0.837 94 P CB -0.177 31.494 31.700 -0.048 0.000 0.786 95 Q N -0.239 119.575 119.800 0.023 0.000 2.079 95 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 95 Q C 1.888 177.907 176.000 0.032 0.000 0.974 95 Q CA 1.501 57.316 55.803 0.019 0.000 0.840 95 Q CB -0.442 28.301 28.738 0.008 0.000 0.898 95 Q HN 0.023 nan 8.270 nan 0.000 0.430 96 V N 1.098 121.047 119.914 0.059 0.000 2.343 96 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 96 V C 2.290 178.408 176.094 0.040 0.000 1.051 96 V CA 1.744 64.081 62.300 0.063 0.000 1.036 96 V CB -0.514 31.384 31.823 0.124 0.000 0.654 96 V HN 0.396 nan 8.190 nan 0.000 0.451 97 I N -0.396 120.195 120.570 0.036 0.000 2.179 97 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 97 I C 2.567 178.697 176.117 0.022 0.000 1.088 97 I CA 1.706 63.016 61.300 0.017 0.000 1.357 97 I CB -0.437 37.565 38.000 0.003 0.000 1.051 97 I HN 0.277 nan 8.210 nan 0.000 0.409 98 K N 0.709 121.123 120.400 0.023 0.000 2.097 98 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 98 K C 2.233 178.845 176.600 0.019 0.000 1.050 98 K CA 1.785 58.085 56.287 0.022 0.000 0.938 98 K CB -0.279 32.233 32.500 0.019 0.000 0.718 98 K HN 0.389 nan 8.250 nan 0.000 0.442 99 S N 1.441 117.152 115.700 0.019 0.000 2.442 99 S HA -0.119 4.350 4.470 -0.000 0.000 0.236 99 S C 1.468 176.077 174.600 0.015 0.000 1.007 99 S CA 1.053 59.263 58.200 0.016 0.000 0.965 99 S CB -0.148 63.061 63.200 0.016 0.000 0.773 99 S HN 0.232 nan 8.310 nan 0.000 0.504 100 K N 0.756 121.166 120.400 0.017 0.000 2.410 100 K HA 0.334 4.654 4.320 -0.000 0.000 0.200 100 K C 1.053 177.662 176.600 0.015 0.000 1.023 100 K CA 0.300 56.596 56.287 0.016 0.000 1.149 100 K CB 0.056 32.568 32.500 0.019 0.000 0.859 100 K HN 0.505 nan 8.250 nan 0.000 0.514 101 G N 0.976 109.785 108.800 0.015 0.000 2.143 101 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.249 101 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.249 101 G C 0.266 175.174 174.900 0.015 0.000 0.981 101 G CA -0.123 44.985 45.100 0.013 0.000 0.665 101 G HN 0.486 nan 8.290 nan 0.000 0.528 102 G N -1.239 107.575 108.800 0.024 0.000 2.434 102 G HA2 0.710 4.670 3.960 -0.000 0.000 0.330 102 G HA3 0.710 4.670 3.960 -0.000 0.000 0.330 102 G C -0.226 174.708 174.900 0.056 0.000 1.155 102 G CA -0.149 44.971 45.100 0.034 0.000 0.917 102 G HN 0.861 nan 8.290 nan 0.000 0.493 103 V N 0.635 120.605 119.914 0.094 0.000 2.539 103 V HA 0.317 4.437 4.120 -0.000 0.000 0.292 103 V C 0.222 176.482 176.094 0.277 0.000 1.045 103 V CA -0.629 61.775 62.300 0.174 0.000 0.945 103 V CB 1.608 33.542 31.823 0.185 0.000 0.993 103 V HN 0.484 nan 8.190 nan 0.000 0.464 104 V N 3.750 123.749 119.914 0.143 0.000 2.432 104 V HA 0.677 4.797 4.120 -0.000 0.000 0.275 104 V C 0.788 176.637 176.094 -0.409 0.000 1.043 104 V CA 0.019 62.288 62.300 -0.051 0.000 0.925 104 V CB 1.100 32.866 31.823 -0.094 0.000 0.985 104 V HN 1.010 nan 8.190 nan 0.000 0.466 105 G N 3.506 111.819 108.800 -0.811 0.000 2.511 105 G HA2 0.757 4.717 3.960 -0.000 0.000 0.318 105 G HA3 0.757 4.717 3.960 -0.000 0.000 0.318 105 G C -1.539 172.930 174.900 -0.718 0.000 1.210 105 G CA -0.557 43.630 45.100 -1.521 0.000 0.969 105 G HN 0.600 nan 8.290 nan 0.000 0.484 106 I N -0.538 119.669 120.570 -0.605 0.000 2.656 106 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 106 I C -0.271 175.659 176.117 -0.312 0.000 1.144 106 I CA -1.205 59.806 61.300 -0.482 0.000 1.038 106 I CB 2.187 39.744 38.000 -0.739 0.000 1.244 106 I HN 0.476 nan 8.210 nan 0.000 0.420 107 K N 6.017 126.284 120.400 -0.222 0.000 2.322 107 K HA 0.422 4.742 4.320 -0.000 0.000 0.283 107 K C 0.203 176.756 176.600 -0.079 0.000 1.042 107 K CA 0.085 56.321 56.287 -0.086 0.000 0.958 107 K CB 0.909 33.411 32.500 0.004 0.000 0.984 107 K HN 0.614 nan 8.250 nan 0.000 0.473 108 V N -0.166 119.768 119.914 0.035 0.000 3.548 108 V HA 0.111 4.231 4.120 -0.000 0.000 0.279 108 V C 0.070 176.207 176.094 0.072 0.000 1.446 108 V CA 0.121 62.507 62.300 0.144 0.000 1.023 108 V CB -0.495 31.528 31.823 0.333 0.000 0.820 108 V HN 0.872 nan 8.190 nan 0.000 0.438 109 D N 0.892 121.185 120.400 -0.178 0.000 2.358 109 D HA 0.244 4.884 4.640 -0.000 0.000 0.244 109 D C 0.217 176.300 176.300 -0.363 0.000 1.163 109 D CA -0.329 53.279 54.000 -0.653 0.000 0.945 109 D CB 0.785 40.777 40.800 -1.347 0.000 1.152 109 D HN 0.233 nan 8.370 nan 0.000 0.451 110 K N 0.389 120.556 120.400 -0.388 0.000 2.861 110 K HA 0.443 4.763 4.320 -0.000 0.000 0.210 110 K C 0.065 176.555 176.600 -0.183 0.000 1.112 110 K CA -0.324 55.850 56.287 -0.188 0.000 1.076 110 K CB 0.593 33.030 32.500 -0.105 0.000 0.853 110 K HN 0.741 nan 8.250 nan 0.000 0.463 111 G N 0.733 109.385 108.800 -0.247 0.000 2.781 111 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.683 111 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.683 111 G C -0.219 174.572 174.900 -0.180 0.000 1.390 111 G CA -0.531 44.460 45.100 -0.182 0.000 0.850 111 G HN 0.219 nan 8.290 nan 0.000 0.557 112 V N -1.641 118.199 119.914 -0.122 0.000 3.036 112 V HA 0.881 5.001 4.120 -0.000 0.000 0.308 112 V C 1.005 177.070 176.094 -0.050 0.000 1.070 112 V CA 0.133 62.383 62.300 -0.084 0.000 1.056 112 V CB 1.261 33.050 31.823 -0.057 0.000 1.084 112 V HN 2.286 nan 8.190 nan 0.000 0.471 113 V N -0.879 119.019 119.914 -0.027 0.000 2.925 113 V HA 0.725 4.845 4.120 -0.000 0.000 0.311 113 V C -2.757 173.337 176.094 0.000 0.000 1.104 113 V CA -2.165 60.128 62.300 -0.011 0.000 0.954 113 V CB 1.780 33.600 31.823 -0.004 0.000 1.022 113 V HN 0.909 nan 8.190 nan 0.000 0.427 114 P HA 0.286 nan 4.420 nan 0.000 0.271 114 P C -0.738 176.570 177.300 0.013 0.000 1.216 114 P CA -0.063 63.042 63.100 0.008 0.000 0.776 114 P CB 1.129 32.834 31.700 0.007 0.000 0.881 115 L N 2.633 123.866 121.223 0.016 0.000 2.255 115 L HA 0.370 4.710 4.340 -0.000 0.000 0.289 115 L C 1.026 177.906 176.870 0.018 0.000 1.046 115 L CA -0.837 54.014 54.840 0.019 0.000 0.816 115 L CB 0.842 42.914 42.059 0.022 0.000 1.197 115 L HN 0.428 nan 8.230 nan 0.000 0.427 116 A N 2.718 125.548 122.820 0.016 0.000 2.540 116 A HA 0.428 4.748 4.320 -0.000 0.000 0.239 116 A C 1.268 178.861 177.584 0.015 0.000 1.061 116 A CA 0.698 52.744 52.037 0.015 0.000 0.758 116 A CB 0.025 19.033 19.000 0.013 0.000 0.991 116 A HN 1.128 nan 8.150 nan 0.000 0.502 117 G N 1.274 110.083 108.800 0.014 0.000 2.143 117 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.249 117 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.249 117 G C 0.407 175.318 174.900 0.017 0.000 0.981 117 G CA 1.155 46.263 45.100 0.013 0.000 0.665 117 G HN 2.270 nan 8.290 nan 0.000 0.528 118 T N -2.958 111.609 114.554 0.022 0.000 2.926 118 T HA 0.563 4.913 4.350 -0.000 0.000 0.289 118 T C 0.137 174.859 174.700 0.036 0.000 1.054 118 T CA -0.131 61.987 62.100 0.029 0.000 1.015 118 T CB 1.864 70.749 68.868 0.028 0.000 1.167 118 T HN 0.238 nan 8.240 nan 0.000 0.526 119 N N 0.120 118.849 118.700 0.049 0.000 3.245 119 N HA 0.322 5.062 4.740 -0.000 0.000 0.296 119 N C 1.109 176.642 175.510 0.039 0.000 1.254 119 N CA 0.268 53.350 53.050 0.054 0.000 1.190 119 N CB -0.900 37.638 38.487 0.084 0.000 1.460 119 N HN 1.159 nan 8.380 nan 0.000 0.538 120 G N 1.319 110.136 108.800 0.030 0.000 2.198 120 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 120 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 120 G C -0.220 174.693 174.900 0.021 0.000 1.025 120 G CA 0.076 45.190 45.100 0.023 0.000 0.769 120 G HN 0.599 nan 8.290 nan 0.000 0.507 121 E N -0.189 120.025 120.200 0.023 0.000 2.280 121 E HA 0.685 5.035 4.350 -0.000 0.000 0.261 121 E C 0.732 177.342 176.600 0.018 0.000 1.088 121 E CA 0.110 56.522 56.400 0.021 0.000 0.915 121 E CB 1.110 30.825 29.700 0.025 0.000 1.141 121 E HN 0.468 nan 8.360 nan 0.000 0.433 122 T N -2.250 112.314 114.554 0.017 0.000 2.838 122 T HA 0.563 4.913 4.350 -0.000 0.000 0.292 122 T C -0.296 174.417 174.700 0.022 0.000 1.113 122 T CA -0.778 61.331 62.100 0.014 0.000 1.008 122 T CB 1.941 70.811 68.868 0.004 0.000 1.259 122 T HN 0.394 nan 8.240 nan 0.000 0.520 123 T N -0.717 113.852 114.554 0.025 0.000 2.742 123 T HA 0.724 5.074 4.350 -0.000 0.000 0.282 123 T C -1.158 173.563 174.700 0.036 0.000 1.025 123 T CA -0.419 61.710 62.100 0.048 0.000 1.020 123 T CB 1.705 70.609 68.868 0.061 0.000 1.317 123 T HN 0.877 nan 8.240 nan 0.000 0.538 124 T N 1.862 116.465 114.554 0.082 0.000 2.887 124 T HA 0.591 4.941 4.350 -0.000 0.000 0.288 124 T C -0.842 173.892 174.700 0.057 0.000 1.021 124 T CA -0.727 61.364 62.100 -0.016 0.000 1.000 124 T CB 1.604 70.387 68.868 -0.142 0.000 1.034 124 T HN 0.725 nan 8.240 nan 0.000 0.467 125 Q N 0.470 120.212 119.800 -0.097 0.000 2.306 125 Q HA 0.782 5.122 4.340 -0.000 0.000 0.269 125 Q C 0.421 176.342 176.000 -0.132 0.000 1.053 125 Q CA -1.054 54.749 55.803 0.001 0.000 0.879 125 Q CB 1.642 30.378 28.738 -0.003 0.000 1.344 125 Q HN 0.865 nan 8.270 nan 0.000 0.464 126 G N -0.197 108.666 108.800 0.105 0.000 2.559 126 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.202 126 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.202 126 G C 0.401 175.526 174.900 0.374 0.000 0.992 126 G CA 0.004 45.183 45.100 0.132 0.000 0.764 126 G HN 0.492 nan 8.290 nan 0.000 0.525 127 L N 0.766 122.215 121.223 0.377 0.000 2.156 127 L HA 0.159 4.499 4.340 -0.000 0.000 0.208 127 L C 0.554 177.520 176.870 0.159 0.000 1.095 127 L CA 0.443 55.439 54.840 0.260 0.000 0.770 127 L CB -0.337 41.828 42.059 0.177 0.000 0.914 127 L HN 0.070 nan 8.230 nan 0.000 0.439 128 D N 1.336 121.811 120.400 0.126 0.000 2.472 128 D HA 0.162 4.802 4.640 -0.000 0.000 0.248 128 D C 1.243 177.587 176.300 0.074 0.000 1.174 128 D CA 1.149 55.198 54.000 0.082 0.000 0.883 128 D CB 0.711 41.548 40.800 0.061 0.000 1.149 128 D HN 0.302 nan 8.370 nan 0.000 0.488 129 G N 2.116 110.949 108.800 0.056 0.000 2.203 129 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.263 129 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.263 129 G C 0.966 175.900 174.900 0.057 0.000 1.012 129 G CA 0.572 45.697 45.100 0.042 0.000 0.749 129 G HN 0.515 nan 8.290 nan 0.000 0.512 130 L N 0.782 122.061 121.223 0.093 0.000 2.141 130 L HA 0.152 4.492 4.340 -0.000 0.000 0.209 130 L C 2.677 179.604 176.870 0.094 0.000 1.094 130 L CA 2.913 57.832 54.840 0.132 0.000 0.763 130 L CB -0.698 41.476 42.059 0.192 0.000 0.908 130 L HN 0.364 nan 8.230 nan 0.000 0.437 131 S N -0.606 115.130 115.700 0.061 0.000 2.353 131 S HA -0.220 4.250 4.470 -0.000 0.000 0.222 131 S C 1.868 176.482 174.600 0.022 0.000 1.035 131 S CA 1.615 59.839 58.200 0.039 0.000 1.025 131 S CB -0.221 62.994 63.200 0.026 0.000 0.902 131 S HN 0.595 nan 8.310 nan 0.000 0.440 132 E N 0.888 121.091 120.200 0.006 0.000 2.110 132 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 132 E C 2.351 178.914 176.600 -0.063 0.000 0.988 132 E CA 1.058 57.445 56.400 -0.022 0.000 0.804 132 E CB -0.180 29.505 29.700 -0.025 0.000 0.745 132 E HN 0.475 nan 8.360 nan 0.000 0.458 133 R N -0.445 120.012 120.500 -0.072 0.000 2.075 133 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 133 R C 2.358 178.544 176.300 -0.189 0.000 1.126 133 R CA 1.325 57.292 56.100 -0.221 0.000 0.963 133 R CB -0.564 29.670 30.300 -0.111 0.000 0.858 133 R HN 0.249 nan 8.270 nan 0.000 0.435 134 C N 0.096 119.432 119.300 0.060 0.000 2.429 134 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 134 C C 2.922 177.968 174.990 0.093 0.000 1.262 134 C CA 0.764 59.882 59.018 0.166 0.000 1.733 134 C CB -0.877 26.944 27.740 0.134 0.000 2.010 134 C HN 0.594 nan 8.230 nan 0.000 0.483 135 A N -0.139 122.699 122.820 0.030 0.000 1.902 135 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 135 A C 2.066 179.656 177.584 0.010 0.000 1.181 135 A CA 2.111 54.160 52.037 0.020 0.000 0.623 135 A CB -0.635 18.367 19.000 0.004 0.000 0.818 135 A HN 0.583 nan 8.150 nan 0.000 0.443 136 Q N -1.228 118.542 119.800 -0.050 0.000 2.079 136 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 136 Q C 1.715 177.726 176.000 0.020 0.000 0.974 136 Q CA 1.918 57.683 55.803 -0.063 0.000 0.840 136 Q CB -0.549 28.086 28.738 -0.171 0.000 0.898 136 Q HN 0.685 nan 8.270 nan 0.000 0.430 137 Y N 0.261 120.593 120.300 0.053 0.000 2.224 137 Y HA -0.119 4.431 4.550 -0.000 0.000 0.289 137 Y C 2.183 178.073 175.900 -0.017 0.000 1.146 137 Y CA 1.462 59.566 58.100 0.008 0.000 1.182 137 Y CB -0.550 37.904 38.460 -0.009 0.000 0.983 137 Y HN 0.123 nan 8.280 nan 0.000 0.524 138 K N 1.131 121.627 120.400 0.159 0.000 2.057 138 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 138 K C 2.119 178.756 176.600 0.063 0.000 1.049 138 K CA 1.732 58.071 56.287 0.088 0.000 0.931 138 K CB -0.256 32.286 32.500 0.071 0.000 0.714 138 K HN 0.187 nan 8.250 nan 0.000 0.440 139 K N -0.002 120.435 120.400 0.062 0.000 2.147 139 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 139 K C 0.263 176.896 176.600 0.054 0.000 1.049 139 K CA 1.736 58.053 56.287 0.049 0.000 0.936 139 K CB -0.001 32.525 32.500 0.043 0.000 0.722 139 K HN 0.175 nan 8.250 nan 0.000 0.446 140 D N -0.760 119.684 120.400 0.073 0.000 2.336 140 D HA 0.105 4.745 4.640 -0.000 0.000 0.228 140 D C 0.727 177.012 176.300 -0.025 0.000 1.120 140 D CA 0.776 54.806 54.000 0.050 0.000 0.839 140 D CB 0.895 41.761 40.800 0.111 0.000 0.932 140 D HN 0.537 nan 8.370 nan 0.000 0.509 141 G N 0.231 109.026 108.800 -0.008 0.000 2.201 141 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.212 141 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.212 141 G C 0.518 175.392 174.900 -0.044 0.000 0.994 141 G CA -0.054 45.029 45.100 -0.030 0.000 0.644 141 G HN 0.562 nan 8.290 nan 0.000 0.508 142 A N 0.113 122.902 122.820 -0.052 0.000 2.327 142 A HA 0.668 4.988 4.320 -0.000 0.000 0.283 142 A C 0.664 178.237 177.584 -0.018 0.000 1.127 142 A CA 0.535 52.515 52.037 -0.095 0.000 0.810 142 A CB 0.611 19.510 19.000 -0.168 0.000 1.066 142 A HN 0.092 nan 8.150 nan 0.000 0.492 143 D N -0.198 120.206 120.400 0.007 0.000 2.498 143 D HA 0.218 4.858 4.640 -0.000 0.000 0.223 143 D C -0.429 176.002 176.300 0.218 0.000 1.125 143 D CA 0.859 54.930 54.000 0.118 0.000 0.835 143 D CB 0.465 41.362 40.800 0.162 0.000 1.086 143 D HN 0.525 nan 8.370 nan 0.000 0.510 144 F N -0.040 119.909 119.950 -0.003 0.000 2.662 144 F HA 0.811 5.338 4.527 0.000 0.000 0.312 144 F C -1.375 174.436 175.800 0.019 0.000 1.113 144 F CA -1.641 56.363 58.000 0.006 0.000 0.951 144 F CB 1.131 40.127 39.000 -0.006 0.000 1.344 144 F HN -0.183 nan 8.300 nan 0.000 0.462 145 A N 1.652 124.570 122.820 0.163 0.000 2.485 145 A HA 0.800 5.120 4.320 -0.000 0.000 0.292 145 A C -1.600 176.149 177.584 0.275 0.000 1.147 145 A CA -1.003 51.099 52.037 0.107 0.000 0.750 145 A CB 2.055 21.186 19.000 0.219 0.000 1.331 145 A HN 0.903 nan 8.150 nan 0.000 0.419 146 K N 0.752 121.271 120.400 0.199 0.000 2.378 146 K HA 0.450 4.770 4.320 -0.000 0.000 0.252 146 K C -2.126 174.553 176.600 0.131 0.000 0.931 146 K CA -0.386 56.014 56.287 0.188 0.000 0.794 146 K CB 1.720 34.278 32.500 0.096 0.000 1.181 146 K HN 0.761 nan 8.250 nan 0.000 0.425 147 W N 6.097 127.259 121.300 -0.230 0.000 3.036 147 W HA 0.319 4.979 4.660 0.000 0.000 0.337 147 W C -1.808 174.539 176.519 -0.287 0.000 1.055 147 W CA -0.577 56.483 57.345 -0.475 0.000 1.248 147 W CB 1.181 29.796 29.460 -1.408 0.000 1.335 147 W HN 0.687 nan 8.180 nan 0.000 0.446 148 R N 5.148 125.537 120.500 -0.184 0.000 2.338 148 R HA 0.648 4.988 4.340 -0.000 0.000 0.317 148 R C -1.209 175.052 176.300 -0.065 0.000 0.968 148 R CA -0.031 56.033 56.100 -0.059 0.000 0.849 148 R CB 1.058 31.316 30.300 -0.070 0.000 1.128 148 R HN 0.444 nan 8.270 nan 0.000 0.448 149 C N 3.945 123.284 119.300 0.064 0.000 2.411 149 C HA 0.610 5.070 4.460 -0.000 0.000 0.330 149 C C -0.544 174.464 174.990 0.030 0.000 1.224 149 C CA -0.560 58.499 59.018 0.069 0.000 1.770 149 C CB 1.579 29.396 27.740 0.129 0.000 2.297 149 C HN 0.558 nan 8.230 nan 0.000 0.507 150 V N 4.779 124.703 119.914 0.017 0.000 2.487 150 V HA 0.556 4.676 4.120 -0.000 0.000 0.298 150 V C -0.335 175.769 176.094 0.015 0.000 1.028 150 V CA -0.303 62.005 62.300 0.014 0.000 0.860 150 V CB 1.351 33.176 31.823 0.004 0.000 0.991 150 V HN 0.693 nan 8.190 nan 0.000 0.427 151 L N 3.702 124.933 121.223 0.014 0.000 2.323 151 L HA 0.737 5.077 4.340 -0.000 0.000 0.265 151 L C -0.432 176.441 176.870 0.005 0.000 1.012 151 L CA -0.813 54.032 54.840 0.009 0.000 0.820 151 L CB 2.432 44.493 42.059 0.003 0.000 1.334 151 L HN 0.556 nan 8.230 nan 0.000 0.427 152 K N 1.429 121.829 120.400 0.000 0.000 2.468 152 K HA 0.561 4.881 4.320 -0.000 0.000 0.252 152 K C -1.356 175.225 176.600 -0.031 0.000 0.932 152 K CA -0.559 55.725 56.287 -0.005 0.000 0.794 152 K CB 1.980 34.487 32.500 0.013 0.000 1.241 152 K HN 0.476 nan 8.250 nan 0.000 0.428 153 I N 3.576 124.101 120.570 -0.075 0.000 2.337 153 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 153 I C 0.571 176.649 176.117 -0.066 0.000 1.046 153 I CA -0.052 61.160 61.300 -0.148 0.000 1.324 153 I CB 1.188 38.902 38.000 -0.476 0.000 1.409 153 I HN 0.776 nan 8.210 nan 0.000 0.494 154 G N 3.894 112.667 108.800 -0.046 0.000 2.870 154 G HA2 0.241 4.200 3.960 -0.000 0.000 0.299 154 G HA3 0.241 4.200 3.960 -0.000 0.000 0.299 154 G C 0.141 174.995 174.900 -0.075 0.000 1.324 154 G CA -0.207 44.869 45.100 -0.039 0.000 0.808 154 G HN 0.442 nan 8.290 nan 0.000 0.535 155 E N -0.718 119.381 120.200 -0.169 0.000 2.110 155 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 155 E C 1.264 177.695 176.600 -0.282 0.000 0.988 155 E CA 1.637 57.855 56.400 -0.303 0.000 0.804 155 E CB 0.028 29.402 29.700 -0.543 0.000 0.745 155 E HN 0.458 nan 8.360 nan 0.000 0.458 156 H N -1.476 117.603 119.070 0.016 0.000 2.785 156 H HA 0.281 4.837 4.556 -0.000 0.000 0.268 156 H C -0.162 175.175 175.328 0.015 0.000 1.153 156 H CA 0.677 56.734 56.048 0.016 0.000 1.111 156 H CB 0.022 29.793 29.762 0.015 0.000 1.633 156 H HN 0.125 nan 8.280 nan 0.000 0.576 157 T N -0.778 113.822 114.554 0.077 0.000 2.907 157 T HA 0.448 4.798 4.350 -0.000 0.000 0.292 157 T C -3.107 171.604 174.700 0.017 0.000 1.043 157 T CA -2.311 59.819 62.100 0.048 0.000 1.003 157 T CB 3.310 72.198 68.868 0.033 0.000 1.084 157 T HN -0.166 nan 8.240 nan 0.000 0.483 158 P HA 0.229 nan 4.420 nan 0.000 0.276 158 P C 0.168 177.489 177.300 0.035 0.000 1.230 158 P CA -0.251 62.862 63.100 0.021 0.000 0.776 158 P CB 0.864 32.567 31.700 0.006 0.000 0.888 159 S N 2.115 117.838 115.700 0.039 0.000 2.624 159 S HA 0.346 4.816 4.470 -0.000 0.000 0.263 159 S C 1.636 176.253 174.600 0.027 0.000 1.287 159 S CA -0.046 58.178 58.200 0.040 0.000 0.990 159 S CB 0.438 63.661 63.200 0.038 0.000 0.950 159 S HN 0.505 nan 8.310 nan 0.000 0.561 160 A N 0.544 123.379 122.820 0.025 0.000 1.933 160 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 160 A C 2.030 179.624 177.584 0.016 0.000 1.175 160 A CA 1.615 53.663 52.037 0.019 0.000 0.628 160 A CB -1.040 17.970 19.000 0.018 0.000 0.814 160 A HN 0.924 nan 8.150 nan 0.000 0.444 161 L N -0.261 120.973 121.223 0.018 0.000 2.017 161 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 161 L C 2.652 179.533 176.870 0.019 0.000 1.073 161 L CA 2.308 57.158 54.840 0.018 0.000 0.745 161 L CB -0.881 41.189 42.059 0.018 0.000 0.894 161 L HN 0.318 nan 8.230 nan 0.000 0.432 162 A N -0.224 122.608 122.820 0.020 0.000 1.902 162 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 162 A C 2.280 179.873 177.584 0.016 0.000 1.181 162 A CA 2.178 54.228 52.037 0.021 0.000 0.623 162 A CB -0.920 18.093 19.000 0.022 0.000 0.818 162 A HN 0.545 nan 8.150 nan 0.000 0.443 163 I N -1.059 119.518 120.570 0.011 0.000 2.202 163 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 163 I C 2.764 178.882 176.117 0.001 0.000 1.091 163 I CA 1.585 62.886 61.300 0.002 0.000 1.368 163 I CB -0.290 37.708 38.000 -0.003 0.000 1.058 163 I HN 0.421 nan 8.210 nan 0.000 0.410 164 M N 0.682 120.286 119.600 0.006 0.000 2.099 164 M HA -0.222 4.258 4.480 -0.000 0.000 0.262 164 M C 2.265 178.571 176.300 0.011 0.000 1.067 164 M CA 2.030 57.335 55.300 0.008 0.000 1.124 164 M CB -0.322 32.285 32.600 0.012 0.000 1.353 164 M HN 0.140 nan 8.290 nan 0.000 0.410 165 E N 0.875 121.086 120.200 0.018 0.000 2.072 165 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 165 E C 1.550 178.164 176.600 0.024 0.000 0.985 165 E CA 1.821 58.235 56.400 0.025 0.000 0.801 165 E CB -0.508 29.211 29.700 0.031 0.000 0.750 165 E HN 0.532 nan 8.360 nan 0.000 0.452 166 N N -0.019 118.696 118.700 0.025 0.000 2.188 166 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 166 N C 1.620 177.127 175.510 -0.005 0.000 1.018 166 N CA 1.308 54.377 53.050 0.033 0.000 0.858 166 N CB -0.171 38.337 38.487 0.035 0.000 0.989 166 N HN 0.321 nan 8.380 nan 0.000 0.426 167 A N 1.127 123.931 122.820 -0.027 0.000 1.930 167 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 167 A C 2.074 179.603 177.584 -0.092 0.000 1.175 167 A CA 1.370 53.367 52.037 -0.066 0.000 0.627 167 A CB -0.573 18.394 19.000 -0.054 0.000 0.815 167 A HN 0.290 nan 8.150 nan 0.000 0.443 168 N N -0.473 118.193 118.700 -0.055 0.000 2.216 168 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 168 N C 1.470 176.878 175.510 -0.169 0.000 1.017 168 N CA 1.401 54.409 53.050 -0.071 0.000 0.861 168 N CB -0.203 38.298 38.487 0.023 0.000 0.986 168 N HN 0.125 nan 8.380 nan 0.000 0.428 169 V N 0.279 120.131 119.914 -0.103 0.000 2.667 169 V HA -0.012 4.108 4.120 -0.000 0.000 0.252 169 V C 1.925 177.828 176.094 -0.318 0.000 1.065 169 V CA 1.028 63.250 62.300 -0.129 0.000 1.083 169 V CB -0.320 31.534 31.823 0.052 0.000 0.692 169 V HN 0.354 nan 8.190 nan 0.000 0.468 170 L N -0.171 120.891 121.223 -0.269 0.000 2.093 170 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 170 L C 2.688 179.387 176.870 -0.285 0.000 1.085 170 L CA 1.435 56.088 54.840 -0.311 0.000 0.755 170 L CB -0.662 41.293 42.059 -0.173 0.000 0.904 170 L HN 0.420 nan 8.230 nan 0.000 0.435 171 A N -0.385 122.217 122.820 -0.364 0.000 1.898 171 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 171 A C 2.352 179.618 177.584 -0.530 0.000 1.181 171 A CA 0.974 52.729 52.037 -0.471 0.000 0.620 171 A CB -0.304 18.296 19.000 -0.666 0.000 0.819 171 A HN 0.207 nan 8.150 nan 0.000 0.442 172 R N -1.220 118.947 120.500 -0.555 0.000 2.073 172 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 172 R C 2.108 178.244 176.300 -0.274 0.000 1.134 172 R CA 1.856 57.752 56.100 -0.340 0.000 0.952 172 R CB -1.221 28.945 30.300 -0.222 0.000 0.850 172 R HN 0.784 nan 8.270 nan 0.000 0.433 173 Y N 1.101 121.079 120.300 -0.537 0.000 2.165 173 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 173 Y C 2.147 177.852 175.900 -0.324 0.000 1.155 173 Y CA 1.447 59.197 58.100 -0.583 0.000 1.164 173 Y CB -0.477 37.231 38.460 -1.254 0.000 0.978 173 Y HN 0.050 nan 8.280 nan 0.000 0.513 174 A N -0.425 121.988 122.820 -0.678 0.000 1.898 174 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 174 A C 2.524 179.906 177.584 -0.336 0.000 1.181 174 A CA 1.804 53.473 52.037 -0.614 0.000 0.620 174 A CB -1.462 17.326 19.000 -0.353 0.000 0.819 174 A HN 0.555 nan 8.150 nan 0.000 0.442 175 S N -0.191 115.375 115.700 -0.224 0.000 2.353 175 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 175 S C 1.921 176.469 174.600 -0.086 0.000 1.035 175 S CA 1.619 59.762 58.200 -0.094 0.000 1.025 175 S CB -0.549 62.635 63.200 -0.027 0.000 0.902 175 S HN 0.482 nan 8.310 nan 0.000 0.440 176 I N 0.944 121.450 120.570 -0.107 0.000 2.208 176 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 176 I C 2.599 178.677 176.117 -0.065 0.000 1.097 176 I CA 0.986 62.250 61.300 -0.059 0.000 1.363 176 I CB -0.617 37.365 38.000 -0.030 0.000 1.051 176 I HN 0.426 nan 8.210 nan 0.000 0.413 177 C N 0.378 119.589 119.300 -0.149 0.000 2.432 177 C HA -0.177 4.283 4.460 -0.000 0.000 0.277 177 C C 2.806 177.760 174.990 -0.059 0.000 1.249 177 C CA 0.872 59.820 59.018 -0.118 0.000 1.725 177 C CB -1.094 26.489 27.740 -0.260 0.000 2.028 177 C HN 0.520 nan 8.230 nan 0.000 0.477 178 Q N -0.139 119.621 119.800 -0.068 0.000 2.364 178 Q HA -0.156 4.184 4.340 -0.000 0.000 0.207 178 Q C 2.089 178.089 176.000 0.001 0.000 0.970 178 Q CA 0.838 56.635 55.803 -0.009 0.000 0.888 178 Q CB -0.196 28.552 28.738 0.017 0.000 0.951 178 Q HN 0.684 nan 8.270 nan 0.000 0.469 179 Q N 0.105 119.901 119.800 -0.006 0.000 2.435 179 Q HA -0.012 4.328 4.340 -0.000 0.000 0.207 179 Q C 0.270 176.274 176.000 0.007 0.000 0.956 179 Q CA 0.801 56.605 55.803 0.001 0.000 0.917 179 Q CB 0.251 28.991 28.738 0.002 0.000 0.997 179 Q HN 0.400 nan 8.270 nan 0.000 0.497 180 N N -1.032 117.676 118.700 0.012 0.000 2.282 180 N HA 0.219 4.959 4.740 -0.000 0.000 0.240 180 N C 0.261 175.790 175.510 0.032 0.000 1.182 180 N CA 0.459 53.523 53.050 0.023 0.000 0.874 180 N CB 1.407 39.914 38.487 0.033 0.000 1.126 180 N HN 0.185 nan 8.380 nan 0.000 0.516 181 G N 0.684 109.502 108.800 0.029 0.000 2.160 181 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.251 181 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.251 181 G C -0.285 174.648 174.900 0.055 0.000 1.008 181 G CA -0.099 45.026 45.100 0.040 0.000 0.724 181 G HN 0.226 nan 8.290 nan 0.000 0.514 182 I N 0.842 121.442 120.570 0.051 0.000 2.378 182 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 182 I C 0.796 176.949 176.117 0.060 0.000 0.992 182 I CA -1.121 60.219 61.300 0.067 0.000 1.154 182 I CB 1.633 39.672 38.000 0.065 0.000 1.315 182 I HN -0.140 nan 8.210 nan 0.000 0.448 183 V N 9.303 129.284 119.914 0.111 0.000 2.439 183 V HA 0.149 4.269 4.120 -0.000 0.000 0.271 183 V C -1.880 174.269 176.094 0.092 0.000 1.040 183 V CA -1.064 61.290 62.300 0.089 0.000 1.002 183 V CB 0.742 32.620 31.823 0.092 0.000 1.000 183 V HN 0.564 nan 8.190 nan 0.000 0.477 184 P HA 0.360 nan 4.420 nan 0.000 0.293 184 P C -0.614 176.724 177.300 0.064 0.000 1.300 184 P CA -0.263 62.791 63.100 -0.078 0.000 0.792 184 P CB 1.140 32.583 31.700 -0.429 0.000 0.925 185 I N 4.128 124.841 120.570 0.238 0.000 2.297 185 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 185 I C 0.382 176.638 176.117 0.232 0.000 1.033 185 I CA -0.955 60.451 61.300 0.176 0.000 1.253 185 I CB 1.423 39.536 38.000 0.188 0.000 1.396 185 I HN 0.031 nan 8.210 nan 0.000 0.476 186 V N 6.748 126.730 119.914 0.114 0.000 2.427 186 V HA 0.095 4.215 4.120 -0.000 0.000 0.268 186 V C 0.464 176.580 176.094 0.037 0.000 1.046 186 V CA -0.169 62.179 62.300 0.081 0.000 0.970 186 V CB 0.727 32.511 31.823 -0.064 0.000 1.001 186 V HN 0.715 nan 8.190 nan 0.000 0.476 187 E N 8.089 128.331 120.200 0.070 0.000 2.346 187 E HA 0.345 4.695 4.350 -0.000 0.000 0.239 187 E C -2.599 174.031 176.600 0.049 0.000 0.943 187 E CA -1.866 54.567 56.400 0.055 0.000 0.751 187 E CB 1.792 31.539 29.700 0.078 0.000 1.241 187 E HN 0.478 nan 8.360 nan 0.000 0.423 188 P HA 0.187 nan 4.420 nan 0.000 0.220 188 P C -0.817 176.496 177.300 0.022 0.000 1.828 188 P CA -0.355 62.753 63.100 0.014 0.000 1.159 188 P CB 0.241 31.928 31.700 -0.021 0.000 1.758 189 E N 3.562 123.783 120.200 0.034 0.000 2.290 189 E HA 0.209 4.559 4.350 -0.000 0.000 0.277 189 E C -0.680 175.937 176.600 0.029 0.000 1.035 189 E CA -0.478 55.946 56.400 0.040 0.000 0.873 189 E CB 0.428 30.157 29.700 0.047 0.000 1.029 189 E HN 0.357 nan 8.360 nan 0.000 0.419 190 I N 6.479 127.066 120.570 0.028 0.000 2.328 190 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 190 I C 0.107 176.236 176.117 0.020 0.000 1.012 190 I CA -0.697 60.611 61.300 0.012 0.000 1.195 190 I CB 0.774 38.772 38.000 -0.002 0.000 1.350 190 I HN 0.505 nan 8.210 nan 0.000 0.464 191 L N 8.427 129.664 121.223 0.024 0.000 2.529 191 L HA 0.056 4.396 4.340 -0.000 0.000 0.287 191 L C -1.073 175.821 176.870 0.040 0.000 1.241 191 L CA -0.761 54.102 54.840 0.039 0.000 0.857 191 L CB 0.180 42.269 42.059 0.050 0.000 1.113 191 L HN 0.469 nan 8.230 nan 0.000 0.504 192 P HA 0.060 nan 4.420 nan 0.000 0.255 192 P C -0.408 176.825 177.300 -0.111 0.000 1.248 192 P CA -0.128 62.898 63.100 -0.123 0.000 0.807 192 P CB 0.145 31.597 31.700 -0.414 0.000 1.150 193 D N 0.787 121.237 120.400 0.083 0.000 2.455 193 D HA 0.419 5.059 4.640 -0.000 0.000 0.241 193 D C 1.244 177.648 176.300 0.174 0.000 1.138 193 D CA 1.473 55.564 54.000 0.151 0.000 0.877 193 D CB 0.168 41.052 40.800 0.140 0.000 1.187 193 D HN 0.218 nan 8.370 nan 0.000 0.451 194 G N 1.668 110.527 108.800 0.099 0.000 2.371 194 G HA2 0.042 4.002 3.960 -0.000 0.000 0.663 194 G HA3 0.042 4.002 3.960 -0.000 0.000 0.663 194 G C -0.706 174.149 174.900 -0.075 0.000 1.311 194 G CA -0.254 44.899 45.100 0.089 0.000 0.985 194 G HN 0.541 nan 8.290 nan 0.000 0.566 195 D N -0.835 119.543 120.400 -0.037 0.000 2.462 195 D HA 0.090 4.730 4.640 -0.000 0.000 0.221 195 D C 0.900 177.139 176.300 -0.100 0.000 1.173 195 D CA 0.163 54.111 54.000 -0.087 0.000 0.831 195 D CB -0.678 40.112 40.800 -0.016 0.000 1.001 195 D HN 0.841 nan 8.370 nan 0.000 0.499 196 H N 0.336 119.410 119.070 0.007 0.000 2.757 196 H HA 0.272 4.828 4.556 -0.000 0.000 0.370 196 H C -0.102 175.236 175.328 0.017 0.000 1.172 196 H CA -0.107 55.945 56.048 0.007 0.000 1.426 196 H CB 0.472 30.233 29.762 -0.002 0.000 1.438 196 H HN 0.053 nan 8.280 nan 0.000 0.612 197 D N 0.791 121.263 120.400 0.119 0.000 2.478 197 D HA 0.032 4.672 4.640 -0.000 0.000 0.274 197 D C 1.382 177.703 176.300 0.034 0.000 1.234 197 D CA -0.818 53.242 54.000 0.100 0.000 1.069 197 D CB 0.772 41.668 40.800 0.159 0.000 1.113 197 D HN 0.411 nan 8.370 nan 0.000 0.571 198 L N -0.281 120.848 121.223 -0.158 0.000 2.056 198 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 198 L C 2.147 178.965 176.870 -0.087 0.000 1.078 198 L CA 1.914 56.557 54.840 -0.328 0.000 0.749 198 L CB -0.909 40.597 42.059 -0.923 0.000 0.901 198 L HN 0.650 nan 8.230 nan 0.000 0.433 199 K N -0.835 119.550 120.400 -0.024 0.000 2.211 199 K HA -0.223 4.097 4.320 -0.000 0.000 0.203 199 K C 2.261 178.902 176.600 0.068 0.000 1.050 199 K CA 1.523 57.822 56.287 0.021 0.000 0.945 199 K CB -0.454 32.046 32.500 0.001 0.000 0.732 199 K HN 0.285 nan 8.250 nan 0.000 0.451 200 R N 0.638 121.180 120.500 0.071 0.000 2.115 200 R HA -0.049 4.291 4.340 -0.000 0.000 0.226 200 R C 2.293 178.646 176.300 0.090 0.000 1.100 200 R CA 1.231 57.382 56.100 0.084 0.000 0.980 200 R CB -0.481 29.866 30.300 0.078 0.000 0.875 200 R HN 0.412 nan 8.270 nan 0.000 0.445 201 C N 0.435 119.786 119.300 0.086 0.000 2.446 201 C HA -0.035 4.425 4.460 -0.000 0.000 0.277 201 C C 2.687 177.712 174.990 0.058 0.000 1.275 201 C CA 1.046 60.091 59.018 0.045 0.000 1.727 201 C CB -0.699 27.088 27.740 0.078 0.000 2.010 201 C HN 0.632 nan 8.230 nan 0.000 0.486 202 Q N -1.325 118.524 119.800 0.083 0.000 2.096 202 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 202 Q C 2.065 178.138 176.000 0.121 0.000 0.982 202 Q CA 2.215 58.079 55.803 0.101 0.000 0.850 202 Q CB -0.476 28.340 28.738 0.131 0.000 0.901 202 Q HN 0.863 nan 8.270 nan 0.000 0.422 203 Y N 0.217 120.530 120.300 0.022 0.000 2.114 203 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 203 Y C 2.051 177.956 175.900 0.010 0.000 1.143 203 Y CA 1.685 59.797 58.100 0.020 0.000 1.135 203 Y CB -0.369 38.099 38.460 0.013 0.000 0.980 203 Y HN -0.065 nan 8.280 nan 0.000 0.499 204 V N -0.559 119.394 119.914 0.066 0.000 2.343 204 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 204 V C 2.250 178.305 176.094 -0.065 0.000 1.051 204 V CA 2.405 64.686 62.300 -0.032 0.000 1.036 204 V CB -1.101 30.718 31.823 -0.006 0.000 0.654 204 V HN 0.486 nan 8.190 nan 0.000 0.451 205 T N -0.462 114.076 114.554 -0.026 0.000 2.746 205 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 205 T C 1.804 176.486 174.700 -0.030 0.000 1.039 205 T CA 1.689 63.781 62.100 -0.012 0.000 1.142 205 T CB -0.225 68.656 68.868 0.022 0.000 0.866 205 T HN 0.595 nan 8.240 nan 0.000 0.444 206 E N 0.638 120.806 120.200 -0.053 0.000 2.051 206 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 206 E C 2.424 178.963 176.600 -0.102 0.000 0.991 206 E CA 0.814 57.175 56.400 -0.065 0.000 0.799 206 E CB 0.020 29.675 29.700 -0.076 0.000 0.748 206 E HN 0.238 nan 8.360 nan 0.000 0.449 207 K N 0.501 120.785 120.400 -0.192 0.000 2.057 207 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 207 K C 2.242 178.793 176.600 -0.082 0.000 1.050 207 K CA 0.688 56.873 56.287 -0.171 0.000 0.935 207 K CB -0.639 31.709 32.500 -0.253 0.000 0.715 207 K HN 0.065 nan 8.250 nan 0.000 0.439 208 V N 2.071 121.946 119.914 -0.065 0.000 2.261 208 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 208 V C 2.499 178.581 176.094 -0.021 0.000 1.047 208 V CA 1.458 63.735 62.300 -0.037 0.000 1.015 208 V CB -0.495 31.310 31.823 -0.029 0.000 0.642 208 V HN 0.176 nan 8.190 nan 0.000 0.446 209 L N 0.084 121.309 121.223 0.003 0.000 2.079 209 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 209 L C 2.733 179.673 176.870 0.116 0.000 1.081 209 L CA 1.541 56.419 54.840 0.064 0.000 0.752 209 L CB -0.851 41.265 42.059 0.095 0.000 0.896 209 L HN 0.385 nan 8.230 nan 0.000 0.433 210 A N 0.124 122.981 122.820 0.062 0.000 1.902 210 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 210 A C 2.530 180.145 177.584 0.051 0.000 1.181 210 A CA 1.806 53.883 52.037 0.066 0.000 0.623 210 A CB -0.629 18.380 19.000 0.015 0.000 0.818 210 A HN 0.411 nan 8.150 nan 0.000 0.443 211 A N -0.766 122.059 122.820 0.009 0.000 1.930 211 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 211 A C 2.223 179.787 177.584 -0.033 0.000 1.175 211 A CA 1.581 53.614 52.037 -0.007 0.000 0.627 211 A CB -0.791 18.197 19.000 -0.018 0.000 0.815 211 A HN 0.341 nan 8.150 nan 0.000 0.443 212 V N -1.460 118.409 119.914 -0.075 0.000 2.261 212 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 212 V C 2.337 178.260 176.094 -0.284 0.000 1.047 212 V CA 1.973 64.150 62.300 -0.206 0.000 1.015 212 V CB -0.966 30.672 31.823 -0.309 0.000 0.642 212 V HN 0.669 nan 8.190 nan 0.000 0.446 213 Y N 0.156 120.438 120.300 -0.030 0.000 2.439 213 Y HA -0.122 4.428 4.550 0.000 0.000 0.292 213 Y C 2.360 178.255 175.900 -0.009 0.000 1.130 213 Y CA 1.489 59.575 58.100 -0.023 0.000 1.254 213 Y CB -0.263 38.182 38.460 -0.025 0.000 1.000 213 Y HN 0.171 nan 8.280 nan 0.000 0.554 214 K N 0.728 121.181 120.400 0.088 0.000 2.103 214 K HA -0.000 4.320 4.320 -0.000 0.000 0.204 214 K C 2.066 178.687 176.600 0.034 0.000 1.052 214 K CA 1.253 57.576 56.287 0.059 0.000 0.945 214 K CB -0.471 32.053 32.500 0.040 0.000 0.722 214 K HN 0.131 nan 8.250 nan 0.000 0.443 215 A N 0.630 123.456 122.820 0.010 0.000 1.929 215 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 215 A C 2.146 179.761 177.584 0.053 0.000 1.176 215 A CA 1.151 53.211 52.037 0.039 0.000 0.628 215 A CB -0.549 18.446 19.000 -0.009 0.000 0.816 215 A HN 0.293 nan 8.150 nan 0.000 0.444 216 L N -0.590 120.615 121.223 -0.029 0.000 2.083 216 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 216 L C 2.906 179.802 176.870 0.042 0.000 1.083 216 L CA 1.502 56.328 54.840 -0.025 0.000 0.752 216 L CB -0.453 41.561 42.059 -0.075 0.000 0.899 216 L HN 0.530 nan 8.230 nan 0.000 0.433 217 S N -0.158 115.575 115.700 0.054 0.000 2.355 217 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 217 S C 1.607 176.187 174.600 -0.034 0.000 1.031 217 S CA 1.465 59.695 58.200 0.050 0.000 0.993 217 S CB -0.162 63.076 63.200 0.063 0.000 0.859 217 S HN 0.381 nan 8.310 nan 0.000 0.453 218 D N 0.533 120.897 120.400 -0.060 0.000 2.182 218 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 218 D C 1.267 177.281 176.300 -0.477 0.000 0.986 218 D CA 1.063 54.942 54.000 -0.202 0.000 0.847 218 D CB -0.431 40.285 40.800 -0.140 0.000 0.942 218 D HN 0.604 nan 8.370 nan 0.000 0.467 219 H N -0.052 118.831 119.070 -0.311 0.000 2.524 219 H HA 0.040 4.596 4.556 -0.000 0.000 0.280 219 H C 0.003 175.183 175.328 -0.248 0.000 1.018 219 H CA 0.131 55.992 56.048 -0.313 0.000 1.165 219 H CB 0.113 29.786 29.762 -0.148 0.000 1.411 219 H HN 0.278 nan 8.280 nan 0.000 0.569 220 H N -0.668 118.461 119.070 0.099 0.000 2.791 220 H HA -0.156 4.400 4.556 -0.000 0.000 0.302 220 H C 0.290 175.676 175.328 0.096 0.000 1.198 220 H CA 0.339 56.437 56.048 0.083 0.000 1.145 220 H CB -2.128 27.674 29.762 0.066 0.000 1.385 220 H HN 0.289 nan 8.280 nan 0.000 0.409 221 I N 0.636 121.299 120.570 0.155 0.000 2.529 221 I HA -0.049 4.121 4.170 -0.000 0.000 0.284 221 I C 1.176 177.402 176.117 0.182 0.000 1.082 221 I CA -0.390 60.986 61.300 0.127 0.000 1.406 221 I CB -0.054 37.971 38.000 0.042 0.000 1.405 221 I HN 0.130 nan 8.210 nan 0.000 0.548 222 Y N 6.557 126.881 120.300 0.041 0.000 2.600 222 Y HA 0.230 4.780 4.550 -0.001 0.000 0.351 222 Y C 0.871 176.795 175.900 0.041 0.000 1.042 222 Y CA -0.250 57.875 58.100 0.043 0.000 1.333 222 Y CB 0.347 38.826 38.460 0.031 0.000 1.172 222 Y HN 0.499 nan 8.280 nan 0.000 0.517 223 L N 2.946 124.084 121.223 -0.141 0.000 2.043 223 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 223 L C 1.657 178.336 176.870 -0.320 0.000 1.075 223 L CA 1.645 56.395 54.840 -0.151 0.000 0.752 223 L CB -0.230 41.809 42.059 -0.033 0.000 0.891 223 L HN 0.499 nan 8.230 nan 0.000 0.432 224 E N 0.237 120.066 120.200 -0.618 0.000 2.267 224 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 224 E C 1.657 177.996 176.600 -0.436 0.000 0.998 224 E CA 1.019 57.109 56.400 -0.516 0.000 0.830 224 E CB -0.240 29.140 29.700 -0.533 0.000 0.751 224 E HN 0.450 nan 8.360 nan 0.000 0.491 225 G N 0.491 108.960 108.800 -0.551 0.000 3.702 225 G HA2 0.177 4.137 3.960 -0.000 0.000 0.288 225 G HA3 0.177 4.137 3.960 -0.000 0.000 0.288 225 G C -0.073 174.788 174.900 -0.065 0.000 1.193 225 G CA 0.251 45.284 45.100 -0.112 0.000 0.952 225 G HN 0.217 nan 8.290 nan 0.000 0.544 226 T N -2.542 111.942 114.554 -0.116 0.000 2.812 226 T HA 0.770 5.120 4.350 -0.000 0.000 0.294 226 T C -0.909 173.728 174.700 -0.104 0.000 1.159 226 T CA -0.844 61.207 62.100 -0.081 0.000 1.008 226 T CB 2.183 71.014 68.868 -0.061 0.000 1.289 226 T HN -0.034 nan 8.240 nan 0.000 0.514 227 L N 0.370 121.540 121.223 -0.088 0.000 2.376 227 L HA 0.742 5.082 4.340 -0.000 0.000 0.258 227 L C -1.553 175.261 176.870 -0.094 0.000 1.013 227 L CA -1.325 53.440 54.840 -0.125 0.000 0.822 227 L CB 2.310 44.270 42.059 -0.164 0.000 1.388 227 L HN 0.661 nan 8.230 nan 0.000 0.413 228 L N 2.126 123.263 121.223 -0.143 0.000 2.341 228 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 228 L C -0.602 176.161 176.870 -0.177 0.000 1.005 228 L CA -0.125 54.636 54.840 -0.132 0.000 0.818 228 L CB 1.404 43.379 42.059 -0.140 0.000 1.259 228 L HN 0.523 nan 8.230 nan 0.000 0.418 229 K N 7.239 127.578 120.400 -0.101 0.000 2.540 229 K HA 0.548 4.867 4.320 -0.000 0.000 0.218 229 K C -2.778 173.807 176.600 -0.026 0.000 1.017 229 K CA -1.521 54.721 56.287 -0.074 0.000 1.029 229 K CB 1.014 33.514 32.500 0.001 0.000 1.348 229 K HN 0.411 nan 8.250 nan 0.000 0.508 230 P HA 0.207 nan 4.420 nan 0.000 0.288 230 P C -1.249 176.163 177.300 0.187 0.000 1.297 230 P CA -0.765 62.363 63.100 0.047 0.000 0.864 230 P CB 1.039 32.744 31.700 0.008 0.000 1.237 231 N N 0.513 119.313 118.700 0.166 0.000 2.513 231 N HA 0.191 4.931 4.740 -0.000 0.000 0.274 231 N C 0.186 175.829 175.510 0.222 0.000 1.189 231 N CA -0.327 52.829 53.050 0.178 0.000 0.975 231 N CB 0.504 39.047 38.487 0.094 0.000 1.157 231 N HN 0.385 nan 8.380 nan 0.000 0.465 232 M N 0.444 120.121 119.600 0.128 0.000 2.163 232 M HA 0.137 4.617 4.480 -0.000 0.000 0.305 232 M C -0.085 176.217 176.300 0.003 0.000 1.166 232 M CA -0.630 54.649 55.300 -0.035 0.000 1.132 232 M CB 0.905 33.375 32.600 -0.217 0.000 1.413 232 M HN 0.223 nan 8.290 nan 0.000 0.478 233 V N 1.507 121.412 119.914 -0.016 0.000 2.385 233 V HA 0.398 4.518 4.120 -0.000 0.000 0.269 233 V C 0.252 176.317 176.094 -0.049 0.000 1.043 233 V CA -0.178 62.120 62.300 -0.004 0.000 0.906 233 V CB 0.366 32.203 31.823 0.023 0.000 0.995 233 V HN 1.010 nan 8.190 nan 0.000 0.467 234 T N 4.117 118.635 114.554 -0.059 0.000 2.816 234 T HA 0.660 5.010 4.350 -0.000 0.000 0.299 234 T C -3.136 171.485 174.700 -0.131 0.000 1.230 234 T CA -1.910 60.120 62.100 -0.117 0.000 1.007 234 T CB 2.601 71.412 68.868 -0.094 0.000 1.289 234 T HN 0.375 nan 8.240 nan 0.000 0.508 235 P HA 0.387 nan 4.420 nan 0.000 0.276 235 P C 0.497 177.631 177.300 -0.276 0.000 1.252 235 P CA -0.105 62.877 63.100 -0.197 0.000 0.802 235 P CB 0.337 31.963 31.700 -0.123 0.000 1.035 236 G N 0.147 108.575 108.800 -0.620 0.000 2.594 236 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.243 236 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.243 236 G C 0.994 175.704 174.900 -0.317 0.000 1.229 236 G CA -0.138 44.518 45.100 -0.741 0.000 0.843 236 G HN 0.568 nan 8.290 nan 0.000 0.578 237 H N 1.231 120.223 119.070 -0.130 0.000 2.457 237 H HA -0.102 4.455 4.556 0.000 0.000 0.297 237 H C 2.406 177.697 175.328 -0.063 0.000 1.092 237 H CA 1.465 57.473 56.048 -0.066 0.000 1.309 237 H CB 0.003 29.745 29.762 -0.032 0.000 1.382 237 H HN 0.480 nan 8.280 nan 0.000 0.535 238 A N 0.059 122.897 122.820 0.030 0.000 2.423 238 A HA 0.125 4.445 4.320 -0.000 0.000 0.246 238 A C 0.816 178.386 177.584 -0.024 0.000 1.278 238 A CA -0.321 51.720 52.037 0.007 0.000 0.903 238 A CB -0.434 18.571 19.000 0.009 0.000 0.997 238 A HN 0.347 nan 8.150 nan 0.000 0.510 239 C N 1.599 120.868 119.300 -0.050 0.000 2.632 239 C HA 0.350 4.810 4.460 -0.000 0.000 0.415 239 C C 2.169 177.162 174.990 0.005 0.000 1.332 239 C CA 0.724 59.724 59.018 -0.029 0.000 1.874 239 C CB -0.343 27.381 27.740 -0.025 0.000 2.596 239 C HN 0.659 nan 8.230 nan 0.000 0.590 240 T N 1.947 116.501 114.554 0.001 0.000 3.088 240 T HA -0.005 4.345 4.350 -0.000 0.000 0.259 240 T C 0.622 175.305 174.700 -0.028 0.000 1.122 240 T CA 0.525 62.619 62.100 -0.010 0.000 1.095 240 T CB -0.107 68.752 68.868 -0.015 0.000 0.930 240 T HN 0.856 nan 8.240 nan 0.000 0.508 241 Q N 1.314 121.098 119.800 -0.027 0.000 2.259 241 Q HA 0.290 4.630 4.340 -0.000 0.000 0.249 241 Q C -0.825 175.071 176.000 -0.174 0.000 0.914 241 Q CA -0.708 55.016 55.803 -0.132 0.000 0.904 241 Q CB 0.616 29.251 28.738 -0.172 0.000 1.213 241 Q HN 0.037 nan 8.270 nan 0.000 0.428 242 K N 2.900 123.122 120.400 -0.296 0.000 2.123 242 K HA 0.384 4.704 4.320 -0.000 0.000 0.259 242 K C -1.272 175.069 176.600 -0.432 0.000 0.960 242 K CA -0.368 55.791 56.287 -0.214 0.000 0.872 242 K CB 1.110 33.536 32.500 -0.123 0.000 1.079 242 K HN 0.508 nan 8.250 nan 0.000 0.440 243 Y N -1.034 119.233 120.300 -0.055 0.000 2.576 243 Y HA 0.268 4.818 4.550 -0.000 0.000 0.346 243 Y C 0.732 176.573 175.900 -0.098 0.000 1.018 243 Y CA -0.901 57.169 58.100 -0.050 0.000 1.050 243 Y CB 1.875 40.318 38.460 -0.028 0.000 1.280 243 Y HN 0.621 nan 8.280 nan 0.000 0.474 244 S N -1.304 114.449 115.700 0.088 0.000 2.693 244 S HA 0.258 4.728 4.470 -0.000 0.000 0.276 244 S C 0.246 174.817 174.600 -0.048 0.000 1.192 244 S CA -0.407 57.776 58.200 -0.028 0.000 0.994 244 S CB 0.703 63.928 63.200 0.041 0.000 1.012 244 S HN 0.798 nan 8.310 nan 0.000 0.550 245 H N 0.284 119.395 119.070 0.069 0.000 2.421 245 H HA 0.020 4.576 4.556 -0.000 0.000 0.298 245 H C 1.667 177.020 175.328 0.041 0.000 1.087 245 H CA 1.834 57.910 56.048 0.047 0.000 1.330 245 H CB -0.048 29.736 29.762 0.037 0.000 1.388 245 H HN 0.646 nan 8.280 nan 0.000 0.526 246 E N 0.682 120.973 120.200 0.151 0.000 2.106 246 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 246 E C 1.886 178.535 176.600 0.081 0.000 0.984 246 E CA 1.021 57.478 56.400 0.096 0.000 0.806 246 E CB 0.028 29.778 29.700 0.084 0.000 0.750 246 E HN 0.575 nan 8.360 nan 0.000 0.458 247 E N -0.059 120.219 120.200 0.130 0.000 2.107 247 E HA -0.077 4.272 4.350 -0.000 0.000 0.191 247 E C 2.030 178.714 176.600 0.141 0.000 0.982 247 E CA 0.610 57.136 56.400 0.210 0.000 0.809 247 E CB -0.064 29.820 29.700 0.307 0.000 0.756 247 E HN 0.262 nan 8.360 nan 0.000 0.459 248 I N 1.137 121.751 120.570 0.073 0.000 2.252 248 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 248 I C 2.516 178.629 176.117 -0.007 0.000 1.102 248 I CA 0.861 62.167 61.300 0.010 0.000 1.385 248 I CB -0.243 37.758 38.000 0.002 0.000 1.064 248 I HN 0.084 nan 8.210 nan 0.000 0.414 249 A N 0.343 123.165 122.820 0.003 0.000 1.898 249 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 249 A C 2.266 179.812 177.584 -0.064 0.000 1.181 249 A CA 1.806 53.829 52.037 -0.023 0.000 0.620 249 A CB -0.555 18.448 19.000 0.005 0.000 0.819 249 A HN 0.366 nan 8.150 nan 0.000 0.442 250 M N 0.276 119.796 119.600 -0.133 0.000 2.132 250 M HA 0.017 4.497 4.480 -0.000 0.000 0.263 250 M C 2.108 178.178 176.300 -0.383 0.000 1.065 250 M CA 1.694 56.787 55.300 -0.346 0.000 1.122 250 M CB -0.650 31.571 32.600 -0.632 0.000 1.365 250 M HN 0.358 nan 8.290 nan 0.000 0.411 251 A N -1.346 121.368 122.820 -0.178 0.000 1.930 251 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 251 A C 2.180 179.790 177.584 0.044 0.000 1.175 251 A CA 2.158 54.239 52.037 0.073 0.000 0.627 251 A CB -1.297 17.837 19.000 0.222 0.000 0.815 251 A HN 0.557 nan 8.150 nan 0.000 0.443 252 T N -0.373 114.189 114.554 0.012 0.000 2.701 252 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 252 T C 1.877 176.631 174.700 0.091 0.000 1.040 252 T CA 1.635 63.760 62.100 0.042 0.000 1.147 252 T CB -0.416 68.437 68.868 -0.025 0.000 0.865 252 T HN 0.139 nan 8.240 nan 0.000 0.426 253 V N 1.590 121.548 119.914 0.073 0.000 2.515 253 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 253 V C 2.746 178.912 176.094 0.119 0.000 1.058 253 V CA 1.826 64.206 62.300 0.134 0.000 1.064 253 V CB -1.069 30.811 31.823 0.095 0.000 0.675 253 V HN 0.536 nan 8.190 nan 0.000 0.461 254 T N 0.356 114.934 114.554 0.039 0.000 2.777 254 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 254 T C 2.107 176.863 174.700 0.094 0.000 1.040 254 T CA 1.520 63.650 62.100 0.050 0.000 1.141 254 T CB -0.362 68.515 68.868 0.015 0.000 0.868 254 T HN 0.561 nan 8.240 nan 0.000 0.444 255 A N 1.303 124.178 122.820 0.092 0.000 1.877 255 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 255 A C 2.298 179.924 177.584 0.070 0.000 1.186 255 A CA 1.266 53.352 52.037 0.082 0.000 0.620 255 A CB -0.874 18.171 19.000 0.075 0.000 0.822 255 A HN 0.468 nan 8.150 nan 0.000 0.443 256 L N -1.364 119.903 121.223 0.073 0.000 2.056 256 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 256 L C 2.825 179.798 176.870 0.171 0.000 1.078 256 L CA 1.446 56.281 54.840 -0.009 0.000 0.749 256 L CB -0.473 41.484 42.059 -0.170 0.000 0.901 256 L HN 0.331 nan 8.230 nan 0.000 0.433 257 R N -0.063 120.635 120.500 0.329 0.000 2.159 257 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 257 R C 2.161 178.567 176.300 0.177 0.000 1.131 257 R CA 1.167 57.465 56.100 0.329 0.000 0.982 257 R CB -0.138 30.275 30.300 0.188 0.000 0.868 257 R HN 0.343 nan 8.270 nan 0.000 0.453 258 R N -0.800 119.772 120.500 0.120 0.000 2.310 258 R HA 0.015 4.355 4.340 -0.000 0.000 0.202 258 R C 1.270 177.601 176.300 0.052 0.000 0.933 258 R CA 1.357 57.503 56.100 0.076 0.000 1.054 258 R CB 0.495 30.836 30.300 0.068 0.000 0.985 258 R HN 0.326 nan 8.270 nan 0.000 0.489 259 T N -5.004 109.575 114.554 0.042 0.000 3.051 259 T HA 0.152 4.502 4.350 -0.000 0.000 0.254 259 T C 0.417 175.050 174.700 -0.112 0.000 0.916 259 T CA -0.305 61.797 62.100 0.003 0.000 0.894 259 T CB 0.294 69.181 68.868 0.031 0.000 1.251 259 T HN -0.173 nan 8.240 nan 0.000 0.517 260 V N 4.486 124.310 119.914 -0.151 0.000 2.389 260 V HA 0.406 4.526 4.120 -0.000 0.000 0.264 260 V C -2.488 173.540 176.094 -0.110 0.000 1.049 260 V CA -1.932 60.118 62.300 -0.416 0.000 0.932 260 V CB 0.617 32.079 31.823 -0.602 0.000 1.011 260 V HN 0.247 nan 8.190 nan 0.000 0.475 261 P HA 0.137 nan 4.420 nan 0.000 0.266 261 P C -2.021 175.356 177.300 0.128 0.000 1.195 261 P CA -1.032 62.021 63.100 -0.078 0.000 0.768 261 P CB 0.185 31.789 31.700 -0.161 0.000 0.838 262 P HA -0.201 nan 4.420 nan 0.000 0.218 262 P C 1.099 178.431 177.300 0.053 0.000 1.146 262 P CA 1.595 64.699 63.100 0.005 0.000 0.813 262 P CB -0.268 31.373 31.700 -0.098 0.000 0.778 263 A N -0.841 121.994 122.820 0.025 0.000 2.121 263 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 263 A C 1.055 178.631 177.584 -0.014 0.000 1.154 263 A CA 0.607 52.642 52.037 -0.004 0.000 0.679 263 A CB -1.188 17.796 19.000 -0.027 0.000 0.795 263 A HN 0.044 nan 8.150 nan 0.000 0.458 264 V N 1.269 121.203 119.914 0.033 0.000 2.485 264 V HA -0.004 4.116 4.120 -0.000 0.000 0.287 264 V C 1.656 177.751 176.094 0.001 0.000 1.022 264 V CA 0.823 63.114 62.300 -0.014 0.000 1.067 264 V CB 0.578 32.350 31.823 -0.086 0.000 0.967 264 V HN 0.557 nan 8.190 nan 0.000 0.479 265 T N 3.809 118.289 114.554 -0.123 0.000 2.788 265 T HA 0.071 4.420 4.350 -0.000 0.000 0.268 265 T C 0.751 175.339 174.700 -0.187 0.000 1.044 265 T CA 1.479 63.435 62.100 -0.241 0.000 1.139 265 T CB -0.040 68.569 68.868 -0.432 0.000 0.867 265 T HN 0.980 nan 8.240 nan 0.000 0.454 266 G N -0.678 108.024 108.800 -0.163 0.000 2.547 266 G HA2 0.494 4.454 3.960 -0.000 0.000 0.291 266 G HA3 0.494 4.454 3.960 -0.000 0.000 0.291 266 G C -2.088 172.664 174.900 -0.248 0.000 1.471 266 G CA -0.700 44.302 45.100 -0.163 0.000 0.798 266 G HN 0.063 nan 8.290 nan 0.000 0.504 267 V N 1.196 120.930 119.914 -0.300 0.000 2.378 267 V HA 0.643 4.763 4.120 -0.000 0.000 0.288 267 V C 0.142 175.942 176.094 -0.490 0.000 1.016 267 V CA -0.378 61.636 62.300 -0.478 0.000 0.840 267 V CB 1.514 32.922 31.823 -0.692 0.000 0.994 267 V HN 1.104 nan 8.190 nan 0.000 0.431 268 T N 1.904 116.207 114.554 -0.418 0.000 2.947 268 T HA 0.581 4.931 4.350 -0.000 0.000 0.337 268 T C -0.478 174.102 174.700 -0.199 0.000 1.139 268 T CA -0.406 61.515 62.100 -0.298 0.000 0.992 268 T CB -0.156 68.572 68.868 -0.233 0.000 1.043 268 T HN 0.125 nan 8.240 nan 0.000 0.498 269 F N 3.569 123.524 119.950 0.007 0.000 2.572 269 F HA 0.329 4.856 4.527 -0.000 0.000 0.370 269 F C 0.830 176.765 175.800 0.224 0.000 1.103 269 F CA -1.199 56.865 58.000 0.107 0.000 1.286 269 F CB 0.226 39.322 39.000 0.161 0.000 1.105 269 F HN 0.577 nan 8.300 nan 0.000 0.583 270 L N 0.713 122.180 121.223 0.407 0.000 2.375 270 L HA 0.468 4.808 4.340 -0.000 0.000 0.271 270 L C 0.916 177.984 176.870 0.330 0.000 1.107 270 L CA -0.190 54.853 54.840 0.340 0.000 0.806 270 L CB 0.860 43.041 42.059 0.205 0.000 1.146 270 L HN 0.595 nan 8.230 nan 0.000 0.447 271 S N 0.433 116.268 115.700 0.225 0.000 2.461 271 S HA 0.110 4.580 4.470 -0.000 0.000 0.228 271 S C 1.465 176.059 174.600 -0.010 0.000 1.005 271 S CA 0.178 58.334 58.200 -0.073 0.000 0.942 271 S CB -0.995 61.979 63.200 -0.376 0.000 0.776 271 S HN 1.660 nan 8.310 nan 0.000 0.514 272 G N 1.409 110.243 108.800 0.056 0.000 2.379 272 G HA2 0.054 4.013 3.960 -0.000 0.000 0.297 272 G HA3 0.054 4.013 3.960 -0.000 0.000 0.297 272 G C 1.049 175.994 174.900 0.076 0.000 1.004 272 G CA 0.486 45.627 45.100 0.069 0.000 0.921 272 G HN 1.790 nan 8.290 nan 0.000 0.511 273 G N -2.062 106.759 108.800 0.035 0.000 2.179 273 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 273 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 273 G C 0.501 175.405 174.900 0.007 0.000 0.977 273 G CA 1.023 46.138 45.100 0.026 0.000 0.641 273 G HN 1.089 nan 8.290 nan 0.000 0.533 274 Q N 0.916 120.708 119.800 -0.012 0.000 2.474 274 Q HA 0.469 4.809 4.340 -0.000 0.000 0.256 274 Q C 1.254 177.213 176.000 -0.068 0.000 1.048 274 Q CA 0.428 56.215 55.803 -0.026 0.000 0.922 274 Q CB 0.600 29.302 28.738 -0.059 0.000 1.288 274 Q HN 0.712 nan 8.270 nan 0.000 0.484 275 S N 0.188 115.862 115.700 -0.044 0.000 2.608 275 S HA 0.030 4.500 4.470 -0.000 0.000 0.261 275 S C 0.672 175.224 174.600 -0.079 0.000 1.314 275 S CA -0.531 57.642 58.200 -0.044 0.000 0.992 275 S CB 0.839 64.031 63.200 -0.013 0.000 0.935 275 S HN 0.655 nan 8.310 nan 0.000 0.564 276 E N 0.562 120.725 120.200 -0.061 0.000 2.058 276 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 276 E C 1.882 178.442 176.600 -0.067 0.000 0.997 276 E CA 1.603 57.958 56.400 -0.074 0.000 0.801 276 E CB -0.197 29.486 29.700 -0.028 0.000 0.746 276 E HN 0.818 nan 8.360 nan 0.000 0.450 277 E N 1.002 121.191 120.200 -0.018 0.000 2.072 277 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 277 E C 1.872 178.481 176.600 0.015 0.000 0.985 277 E CA 1.321 57.734 56.400 0.021 0.000 0.801 277 E CB 0.011 29.740 29.700 0.049 0.000 0.750 277 E HN 0.282 nan 8.360 nan 0.000 0.452 278 E N -0.473 119.732 120.200 0.008 0.000 2.051 278 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 278 E C 1.895 178.490 176.600 -0.007 0.000 0.991 278 E CA 1.096 57.516 56.400 0.034 0.000 0.799 278 E CB -0.240 29.493 29.700 0.054 0.000 0.748 278 E HN 0.289 nan 8.360 nan 0.000 0.449 279 A N 0.299 123.065 122.820 -0.090 0.000 2.019 279 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 279 A C 2.297 179.876 177.584 -0.008 0.000 1.164 279 A CA 1.647 53.592 52.037 -0.153 0.000 0.644 279 A CB -0.326 18.341 19.000 -0.554 0.000 0.805 279 A HN 0.272 nan 8.150 nan 0.000 0.449 280 S N -0.358 115.320 115.700 -0.037 0.000 2.377 280 S HA 0.011 4.481 4.470 -0.000 0.000 0.223 280 S C 1.781 176.381 174.600 -0.001 0.000 1.030 280 S CA 1.101 59.254 58.200 -0.079 0.000 0.970 280 S CB -0.379 62.635 63.200 -0.310 0.000 0.830 280 S HN 0.560 nan 8.310 nan 0.000 0.473 281 I N 2.295 122.879 120.570 0.024 0.000 2.226 281 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 281 I C 2.111 178.180 176.117 -0.080 0.000 1.100 281 I CA 0.880 62.152 61.300 -0.046 0.000 1.374 281 I CB -0.426 37.388 38.000 -0.309 0.000 1.057 281 I HN 0.227 nan 8.210 nan 0.000 0.413 282 N N 0.789 119.476 118.700 -0.023 0.000 2.142 282 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 282 N C 1.828 177.336 175.510 -0.004 0.000 1.023 282 N CA 1.122 54.191 53.050 0.031 0.000 0.852 282 N CB -0.383 38.130 38.487 0.044 0.000 0.998 282 N HN 0.209 nan 8.380 nan 0.000 0.424 283 L N 1.537 122.776 121.223 0.026 0.000 2.131 283 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 283 L C 1.769 178.681 176.870 0.070 0.000 1.092 283 L CA 1.545 56.418 54.840 0.055 0.000 0.759 283 L CB -0.921 41.231 42.059 0.154 0.000 0.903 283 L HN 0.095 nan 8.230 nan 0.000 0.435 284 N N -0.273 118.469 118.700 0.069 0.000 2.106 284 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 284 N C 1.860 177.408 175.510 0.062 0.000 1.029 284 N CA 1.644 54.746 53.050 0.087 0.000 0.848 284 N CB -0.262 38.305 38.487 0.134 0.000 1.007 284 N HN 0.436 nan 8.380 nan 0.000 0.423 285 A N 0.469 123.315 122.820 0.043 0.000 1.933 285 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 285 A C 2.296 179.903 177.584 0.038 0.000 1.175 285 A CA 1.128 53.191 52.037 0.044 0.000 0.628 285 A CB -0.824 18.216 19.000 0.066 0.000 0.814 285 A HN 0.426 nan 8.150 nan 0.000 0.444 286 I N 0.049 120.636 120.570 0.029 0.000 2.226 286 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 286 I C 1.927 178.093 176.117 0.082 0.000 1.100 286 I CA 1.186 62.508 61.300 0.038 0.000 1.374 286 I CB -0.349 37.649 38.000 -0.004 0.000 1.057 286 I HN 0.363 nan 8.210 nan 0.000 0.413 287 N N 0.699 119.452 118.700 0.089 0.000 2.494 287 N HA -0.080 4.660 4.740 -0.000 0.000 0.182 287 N C 1.334 176.881 175.510 0.060 0.000 1.076 287 N CA 0.800 53.904 53.050 0.091 0.000 0.908 287 N CB 0.157 38.702 38.487 0.096 0.000 0.967 287 N HN 0.447 nan 8.380 nan 0.000 0.449 288 K N -0.011 120.418 120.400 0.048 0.000 2.353 288 K HA 0.115 4.435 4.320 -0.000 0.000 0.195 288 K C 0.464 177.077 176.600 0.021 0.000 1.031 288 K CA -0.239 56.067 56.287 0.033 0.000 1.079 288 K CB 0.533 33.051 32.500 0.031 0.000 0.857 288 K HN 0.011 nan 8.250 nan 0.000 0.535 289 C N 2.761 122.073 119.300 0.021 0.000 2.596 289 C HA 0.055 4.515 4.460 -0.000 0.000 0.414 289 C C -1.022 173.965 174.990 -0.006 0.000 1.396 289 C CA -1.523 57.496 59.018 0.001 0.000 1.698 289 C CB 0.457 28.196 27.740 -0.002 0.000 2.572 289 C HN 0.307 nan 8.230 nan 0.000 0.604 290 P HA -0.115 nan 4.420 nan 0.000 0.216 290 P C 0.319 177.600 177.300 -0.031 0.000 1.153 290 P CA 1.105 64.191 63.100 -0.023 0.000 0.858 290 P CB -0.132 31.551 31.700 -0.029 0.000 0.789 291 L N -1.043 120.157 121.223 -0.039 0.000 2.536 291 L HA -0.085 4.255 4.340 -0.000 0.000 0.294 291 L C 0.864 177.704 176.870 -0.049 0.000 1.257 291 L CA -0.487 54.327 54.840 -0.044 0.000 0.850 291 L CB -0.457 41.578 42.059 -0.040 0.000 1.105 291 L HN -0.046 nan 8.230 nan 0.000 0.517 292 L N 2.753 123.930 121.223 -0.076 0.000 2.367 292 L HA 0.190 4.530 4.340 -0.000 0.000 0.275 292 L C -0.422 176.325 176.870 -0.205 0.000 1.129 292 L CA 0.285 55.053 54.840 -0.121 0.000 0.839 292 L CB 0.520 42.502 42.059 -0.129 0.000 1.133 292 L HN 0.384 nan 8.230 nan 0.000 0.453 293 K N 6.635 126.890 120.400 -0.242 0.000 2.507 293 K HA 0.414 4.734 4.320 -0.000 0.000 0.253 293 K C -1.809 174.434 176.600 -0.595 0.000 0.969 293 K CA -1.164 54.855 56.287 -0.447 0.000 0.908 293 K CB 1.194 33.648 32.500 -0.075 0.000 1.127 293 K HN 0.405 nan 8.250 nan 0.000 0.437 294 P HA -0.054 nan 4.420 nan 0.000 0.242 294 P C -0.818 176.099 177.300 -0.638 0.000 1.197 294 P CA 0.372 62.987 63.100 -0.809 0.000 0.765 294 P CB 0.232 31.430 31.700 -0.836 0.000 0.936 295 W N -0.500 120.759 121.300 -0.069 0.000 2.950 295 W HA 0.683 5.343 4.660 -0.000 0.000 0.340 295 W C -0.568 175.899 176.519 -0.086 0.000 1.139 295 W CA -1.711 55.577 57.345 -0.095 0.000 1.188 295 W CB 0.931 30.317 29.460 -0.125 0.000 1.426 295 W HN -0.219 nan 8.180 nan 0.000 0.531 296 A N 2.345 125.259 122.820 0.158 0.000 2.462 296 A HA 0.518 4.838 4.320 -0.000 0.000 0.243 296 A C -0.609 177.020 177.584 0.074 0.000 1.076 296 A CA -0.036 52.042 52.037 0.069 0.000 0.773 296 A CB 0.263 19.246 19.000 -0.027 0.000 1.010 296 A HN 0.646 nan 8.150 nan 0.000 0.493 297 L N 2.902 124.183 121.223 0.097 0.000 2.353 297 L HA 0.473 4.813 4.340 -0.000 0.000 0.270 297 L C 0.424 177.367 176.870 0.123 0.000 1.003 297 L CA -0.160 54.757 54.840 0.127 0.000 0.862 297 L CB 1.421 43.658 42.059 0.296 0.000 1.221 297 L HN 0.903 nan 8.230 nan 0.000 0.430 298 T N 1.742 116.308 114.554 0.021 0.000 2.604 298 T HA 0.679 5.029 4.350 -0.000 0.000 0.267 298 T C -1.125 173.588 174.700 0.022 0.000 0.923 298 T CA -0.351 61.748 62.100 -0.001 0.000 1.077 298 T CB 1.151 69.876 68.868 -0.238 0.000 1.392 298 T HN 0.235 nan 8.240 nan 0.000 0.531 299 F N -0.085 119.734 119.950 -0.219 0.000 2.575 299 F HA 0.858 5.385 4.527 0.000 0.000 0.330 299 F C 0.031 175.610 175.800 -0.369 0.000 1.056 299 F CA -1.132 56.570 58.000 -0.496 0.000 0.964 299 F CB 1.691 40.007 39.000 -1.141 0.000 1.258 299 F HN 0.372 nan 8.300 nan 0.000 0.484 300 S N 1.577 117.198 115.700 -0.131 0.000 2.592 300 S HA 0.393 4.863 4.470 -0.000 0.000 0.151 300 S C -1.888 172.902 174.600 0.317 0.000 1.280 300 S CA -0.418 57.813 58.200 0.053 0.000 1.187 300 S CB -0.619 62.604 63.200 0.037 0.000 1.471 300 S HN 0.523 nan 8.310 nan 0.000 0.409 301 Y N 0.778 121.256 120.300 0.297 0.000 2.387 301 Y HA 0.714 5.264 4.550 -0.000 0.000 0.330 301 Y C 1.233 177.217 175.900 0.141 0.000 1.133 301 Y CA -0.598 57.618 58.100 0.193 0.000 1.152 301 Y CB 1.182 39.731 38.460 0.149 0.000 1.215 301 Y HN 0.462 nan 8.280 nan 0.000 0.466 302 G N 1.383 110.340 108.800 0.262 0.000 2.529 302 G HA2 0.049 4.009 3.960 -0.000 0.000 0.220 302 G HA3 0.049 4.009 3.960 -0.000 0.000 0.220 302 G C 1.231 176.204 174.900 0.121 0.000 1.976 302 G CA -0.245 44.948 45.100 0.155 0.000 0.789 302 G HN 0.534 nan 8.290 nan 0.000 0.695 303 R N 0.479 121.024 120.500 0.075 0.000 2.152 303 R HA 0.050 4.390 4.340 -0.000 0.000 0.232 303 R C 2.650 178.967 176.300 0.029 0.000 1.117 303 R CA 0.984 57.115 56.100 0.051 0.000 0.981 303 R CB -0.225 30.089 30.300 0.024 0.000 0.870 303 R HN 0.343 nan 8.270 nan 0.000 0.451 304 A N -0.003 122.806 122.820 -0.017 0.000 2.216 304 A HA -0.066 4.253 4.320 -0.000 0.000 0.214 304 A C 1.719 179.322 177.584 0.032 0.000 1.160 304 A CA 1.002 52.976 52.037 -0.105 0.000 0.725 304 A CB -0.036 18.672 19.000 -0.488 0.000 0.784 304 A HN 0.261 nan 8.150 nan 0.000 0.472 305 L N -2.662 118.639 121.223 0.130 0.000 2.840 305 L HA 0.105 4.444 4.340 -0.000 0.000 0.249 305 L C 2.132 179.128 176.870 0.210 0.000 1.119 305 L CA 0.301 55.257 54.840 0.194 0.000 0.930 305 L CB 0.220 42.450 42.059 0.286 0.000 1.295 305 L HN 0.355 nan 8.230 nan 0.000 0.534 306 Q N -0.585 119.301 119.800 0.143 0.000 2.378 306 Q HA 0.197 4.537 4.340 -0.000 0.000 0.229 306 Q C 2.210 178.299 176.000 0.147 0.000 0.882 306 Q CA 0.591 56.480 55.803 0.144 0.000 0.936 306 Q CB 0.461 29.294 28.738 0.158 0.000 1.092 306 Q HN 0.395 nan 8.270 nan 0.000 0.535 307 A N 1.472 124.353 122.820 0.102 0.000 1.873 307 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 307 A C 2.226 179.863 177.584 0.088 0.000 1.269 307 A CA 2.497 54.579 52.037 0.075 0.000 0.671 307 A CB -1.088 17.937 19.000 0.042 0.000 0.842 307 A HN 0.304 nan 8.150 nan 0.000 0.460 308 S N -0.604 115.149 115.700 0.088 0.000 2.399 308 S HA 0.042 4.512 4.470 -0.000 0.000 0.231 308 S C 2.187 176.864 174.600 0.129 0.000 1.022 308 S CA 1.181 59.436 58.200 0.091 0.000 0.983 308 S CB -0.455 62.791 63.200 0.076 0.000 0.803 308 S HN 0.867 nan 8.310 nan 0.000 0.480 309 A N 1.165 124.083 122.820 0.164 0.000 1.897 309 A HA 0.048 4.368 4.320 -0.000 0.000 0.215 309 A C 2.063 179.816 177.584 0.282 0.000 1.181 309 A CA 1.014 53.175 52.037 0.207 0.000 0.620 309 A CB -0.601 18.519 19.000 0.200 0.000 0.821 309 A HN 0.421 nan 8.150 nan 0.000 0.443 310 L N -0.108 121.277 121.223 0.271 0.000 2.083 310 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 310 L C 2.235 179.231 176.870 0.211 0.000 1.083 310 L CA 2.456 57.452 54.840 0.260 0.000 0.752 310 L CB -0.425 41.685 42.059 0.085 0.000 0.899 310 L HN 0.432 nan 8.230 nan 0.000 0.433 311 K N -0.927 119.556 120.400 0.138 0.000 2.062 311 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 311 K C 2.009 178.671 176.600 0.104 0.000 1.051 311 K CA 1.100 57.437 56.287 0.083 0.000 0.941 311 K CB -0.197 32.338 32.500 0.058 0.000 0.719 311 K HN 0.413 nan 8.250 nan 0.000 0.440 312 A N 0.363 123.273 122.820 0.149 0.000 1.972 312 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 312 A C 1.814 179.532 177.584 0.223 0.000 1.169 312 A CA 1.254 53.383 52.037 0.154 0.000 0.635 312 A CB -0.797 18.295 19.000 0.152 0.000 0.810 312 A HN 0.703 nan 8.150 nan 0.000 0.446 313 W N 0.242 121.591 121.300 0.081 0.000 2.408 313 W HA 0.159 4.819 4.660 -0.000 0.000 0.311 313 W C 1.629 178.190 176.519 0.070 0.000 1.190 313 W CA 1.689 59.098 57.345 0.107 0.000 1.321 313 W CB -0.711 28.845 29.460 0.160 0.000 1.143 313 W HN 0.646 nan 8.180 nan 0.000 0.501 314 G N 0.071 108.766 108.800 -0.174 0.000 2.244 314 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.274 314 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.274 314 G C 1.351 175.783 174.900 -0.781 0.000 1.002 314 G CA 1.415 46.279 45.100 -0.393 0.000 0.740 314 G HN 1.604 nan 8.290 nan 0.000 0.516 315 G N -1.570 106.158 108.800 -1.787 0.000 2.225 315 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 315 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 315 G C 0.458 174.914 174.900 -0.741 0.000 0.988 315 G CA 0.822 44.950 45.100 -1.620 0.000 0.625 315 G HN 1.019 nan 8.290 nan 0.000 0.527 316 K N 1.236 121.346 120.400 -0.483 0.000 2.349 316 K HA 0.329 4.649 4.320 -0.000 0.000 0.289 316 K C 1.225 177.941 176.600 0.194 0.000 1.064 316 K CA -0.208 56.022 56.287 -0.095 0.000 0.947 316 K CB 1.232 33.706 32.500 -0.043 0.000 1.007 316 K HN 0.390 nan 8.250 nan 0.000 0.478 317 K N 1.853 122.345 120.400 0.155 0.000 2.280 317 K HA -0.173 4.147 4.320 -0.000 0.000 0.202 317 K C 0.852 177.618 176.600 0.277 0.000 1.047 317 K CA 1.396 57.834 56.287 0.253 0.000 0.942 317 K CB 0.192 32.672 32.500 -0.033 0.000 0.739 317 K HN 0.469 nan 8.250 nan 0.000 0.457 318 E N 0.462 120.765 120.200 0.171 0.000 2.418 318 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 318 E C 0.695 177.395 176.600 0.167 0.000 1.026 318 E CA 0.763 57.247 56.400 0.140 0.000 0.862 318 E CB -0.138 29.611 29.700 0.083 0.000 0.799 318 E HN 0.367 nan 8.360 nan 0.000 0.518 319 N N 0.195 119.034 118.700 0.232 0.000 2.336 319 N HA 0.066 4.806 4.740 -0.000 0.000 0.189 319 N C 1.180 176.857 175.510 0.278 0.000 1.113 319 N CA -0.251 52.941 53.050 0.238 0.000 0.858 319 N CB 0.162 38.796 38.487 0.245 0.000 0.970 319 N HN 0.026 nan 8.380 nan 0.000 0.471 320 L N 1.892 123.296 121.223 0.302 0.000 1.997 320 L HA -0.323 4.017 4.340 -0.000 0.000 0.227 320 L C 2.045 178.986 176.870 0.118 0.000 1.087 320 L CA 1.930 56.894 54.840 0.206 0.000 0.797 320 L CB -0.274 41.900 42.059 0.192 0.000 0.902 320 L HN 0.004 nan 8.230 nan 0.000 0.441 321 K N -0.297 120.168 120.400 0.108 0.000 2.020 321 K HA -0.166 4.154 4.320 -0.000 0.000 0.212 321 K C 2.120 178.770 176.600 0.083 0.000 1.050 321 K CA 1.726 58.059 56.287 0.078 0.000 0.929 321 K CB -1.032 31.510 32.500 0.070 0.000 0.714 321 K HN 0.568 nan 8.250 nan 0.000 0.443 322 A N 1.369 124.250 122.820 0.101 0.000 1.908 322 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 322 A C 2.437 180.091 177.584 0.116 0.000 1.181 322 A CA 2.323 54.419 52.037 0.099 0.000 0.627 322 A CB -0.652 18.410 19.000 0.103 0.000 0.818 322 A HN 0.347 nan 8.150 nan 0.000 0.445 323 A N -0.724 122.187 122.820 0.151 0.000 1.877 323 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 323 A C 2.119 179.779 177.584 0.127 0.000 1.186 323 A CA 1.623 53.761 52.037 0.170 0.000 0.620 323 A CB -0.607 18.535 19.000 0.238 0.000 0.822 323 A HN 0.656 nan 8.150 nan 0.000 0.443 324 Q N -1.092 118.761 119.800 0.088 0.000 2.170 324 Q HA -0.217 4.123 4.340 -0.000 0.000 0.203 324 Q C 2.026 178.088 176.000 0.104 0.000 0.976 324 Q CA 1.472 57.332 55.803 0.095 0.000 0.858 324 Q CB -0.147 28.619 28.738 0.047 0.000 0.907 324 Q HN 0.720 nan 8.270 nan 0.000 0.433 325 E N 1.030 121.275 120.200 0.074 0.000 2.110 325 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 325 E C 1.706 178.334 176.600 0.046 0.000 0.988 325 E CA 1.140 57.568 56.400 0.047 0.000 0.804 325 E CB 0.125 29.852 29.700 0.045 0.000 0.745 325 E HN 0.226 nan 8.360 nan 0.000 0.458 326 E N -0.455 119.794 120.200 0.082 0.000 2.047 326 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 326 E C 2.000 178.657 176.600 0.095 0.000 0.987 326 E CA 1.141 57.591 56.400 0.084 0.000 0.799 326 E CB -0.748 29.018 29.700 0.109 0.000 0.752 326 E HN 0.436 nan 8.360 nan 0.000 0.449 327 Y N 1.878 122.182 120.300 0.007 0.000 2.165 327 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 327 Y C 2.209 178.095 175.900 -0.024 0.000 1.155 327 Y CA 1.009 59.101 58.100 -0.013 0.000 1.164 327 Y CB -0.491 37.947 38.460 -0.037 0.000 0.978 327 Y HN -0.196 nan 8.280 nan 0.000 0.513 328 V N 0.921 120.670 119.914 -0.276 0.000 2.407 328 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 328 V C 2.313 178.262 176.094 -0.242 0.000 1.055 328 V CA 2.326 64.415 62.300 -0.352 0.000 1.049 328 V CB -0.601 31.128 31.823 -0.156 0.000 0.662 328 V HN 0.347 nan 8.190 nan 0.000 0.455 329 K N -0.442 119.879 120.400 -0.131 0.000 2.148 329 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 329 K C 2.360 178.890 176.600 -0.117 0.000 1.050 329 K CA 0.853 57.089 56.287 -0.085 0.000 0.942 329 K CB -0.132 32.353 32.500 -0.025 0.000 0.724 329 K HN 0.265 nan 8.250 nan 0.000 0.446 330 R N 0.261 120.679 120.500 -0.135 0.000 2.153 330 R HA 0.068 4.408 4.340 -0.000 0.000 0.218 330 R C 2.072 178.215 176.300 -0.263 0.000 1.072 330 R CA 0.972 56.978 56.100 -0.157 0.000 0.990 330 R CB -0.731 29.532 30.300 -0.062 0.000 0.889 330 R HN 0.182 nan 8.270 nan 0.000 0.452 331 A N 1.075 123.705 122.820 -0.316 0.000 1.898 331 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 331 A C 2.302 179.745 177.584 -0.235 0.000 1.181 331 A CA 0.945 52.791 52.037 -0.319 0.000 0.620 331 A CB -0.513 18.225 19.000 -0.436 0.000 0.819 331 A HN 0.174 nan 8.150 nan 0.000 0.442 332 L N -0.738 120.369 121.223 -0.194 0.000 2.056 332 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 332 L C 3.101 179.890 176.870 -0.136 0.000 1.078 332 L CA 1.018 55.787 54.840 -0.118 0.000 0.749 332 L CB -0.518 41.496 42.059 -0.075 0.000 0.901 332 L HN 0.439 nan 8.230 nan 0.000 0.433 333 A N 0.170 122.862 122.820 -0.213 0.000 1.902 333 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 333 A C 2.045 179.288 177.584 -0.568 0.000 1.181 333 A CA 1.853 53.639 52.037 -0.417 0.000 0.623 333 A CB -0.528 18.163 19.000 -0.515 0.000 0.818 333 A HN 0.446 nan 8.150 nan 0.000 0.443 334 N N -0.318 118.076 118.700 -0.510 0.000 2.331 334 N HA -0.082 4.657 4.740 -0.000 0.000 0.180 334 N C 1.918 177.286 175.510 -0.237 0.000 1.019 334 N CA 1.221 53.929 53.050 -0.569 0.000 0.881 334 N CB -0.197 37.566 38.487 -1.206 0.000 0.972 334 N HN 0.487 nan 8.380 nan 0.000 0.435 335 S N 0.866 116.502 115.700 -0.106 0.000 2.383 335 S HA 0.061 4.531 4.470 -0.000 0.000 0.227 335 S C 1.967 176.600 174.600 0.056 0.000 1.026 335 S CA 0.537 58.791 58.200 0.091 0.000 0.981 335 S CB -0.041 63.192 63.200 0.055 0.000 0.818 335 S HN 0.200 nan 8.310 nan 0.000 0.472 336 L N 0.862 122.091 121.223 0.010 0.000 2.156 336 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 336 L C 2.906 179.825 176.870 0.082 0.000 1.095 336 L CA 0.943 55.822 54.840 0.066 0.000 0.770 336 L CB -0.624 41.516 42.059 0.136 0.000 0.914 336 L HN 0.390 nan 8.230 nan 0.000 0.439 337 A N 0.217 123.044 122.820 0.012 0.000 1.877 337 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 337 A C 2.326 179.965 177.584 0.093 0.000 1.186 337 A CA 1.712 53.773 52.037 0.040 0.000 0.620 337 A CB -1.244 17.703 19.000 -0.088 0.000 0.822 337 A HN 0.692 nan 8.150 nan 0.000 0.443 338 C N -1.315 118.060 119.300 0.125 0.000 2.503 338 C HA 0.191 4.651 4.460 -0.000 0.000 0.285 338 C C 1.639 176.690 174.990 0.101 0.000 1.473 338 C CA 0.630 59.736 59.018 0.147 0.000 1.708 338 C CB -1.794 26.059 27.740 0.189 0.000 1.638 338 C HN 0.621 nan 8.230 nan 0.000 0.585 339 Q N -0.059 119.793 119.800 0.088 0.000 2.185 339 Q HA 0.263 4.602 4.340 -0.000 0.000 0.234 339 Q C 1.394 177.434 176.000 0.066 0.000 0.819 339 Q CA 0.467 56.311 55.803 0.067 0.000 0.961 339 Q CB 0.873 29.645 28.738 0.058 0.000 1.140 339 Q HN 0.734 nan 8.270 nan 0.000 0.492 340 G N 2.404 111.252 108.800 0.080 0.000 2.198 340 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 340 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 340 G C 0.224 175.166 174.900 0.070 0.000 1.042 340 G CA 0.506 45.650 45.100 0.075 0.000 0.791 340 G HN 0.256 nan 8.290 nan 0.000 0.502 341 K N -0.961 119.494 120.400 0.091 0.000 2.592 341 K HA 0.254 4.574 4.320 -0.000 0.000 0.203 341 K C -0.143 176.527 176.600 0.118 0.000 1.070 341 K CA -0.598 55.736 56.287 0.078 0.000 1.062 341 K CB 0.970 33.507 32.500 0.061 0.000 0.814 341 K HN 0.352 nan 8.250 nan 0.000 0.502 342 Y N 2.053 122.349 120.300 -0.007 0.000 2.334 342 Y HA 0.311 4.861 4.550 -0.000 0.000 0.328 342 Y C -0.420 175.464 175.900 -0.026 0.000 1.130 342 Y CA -0.380 57.709 58.100 -0.018 0.000 1.163 342 Y CB 1.352 39.798 38.460 -0.023 0.000 1.207 342 Y HN 0.052 nan 8.280 nan 0.000 0.471 343 T N 4.416 118.477 114.554 -0.821 0.000 3.355 343 T HA 0.279 4.629 4.350 -0.000 0.000 0.324 343 T C -2.227 171.990 174.700 -0.805 0.000 0.932 343 T CA -1.441 60.263 62.100 -0.660 0.000 1.032 343 T CB 1.371 70.067 68.868 -0.288 0.000 1.027 343 T HN 0.392 nan 8.240 nan 0.000 0.456 344 P HA -0.069 nan 4.420 nan 0.000 0.218 344 P C 0.503 177.676 177.300 -0.211 0.000 1.152 344 P CA 1.143 64.002 63.100 -0.401 0.000 0.857 344 P CB 0.281 31.870 31.700 -0.186 0.000 0.787 360 N N 3.873 122.551 118.700 -0.037 0.000 2.550 360 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 360 N C 0.736 176.276 175.510 0.051 0.000 1.110 360 N CA 0.636 53.675 53.050 -0.020 0.000 0.912 360 N CB -0.482 37.890 38.487 -0.192 0.000 0.968 360 N HN 0.723 nan 8.380 nan 0.000 0.448 361 H N 0.345 119.516 119.070 0.168 0.000 2.559 361 H HA 0.208 4.764 4.556 -0.000 0.000 0.273 361 H C 1.454 176.862 175.328 0.133 0.000 1.000 361 H CA 0.788 56.914 56.048 0.130 0.000 1.195 361 H CB 0.142 29.953 29.762 0.081 0.000 1.368 361 H HN 0.441 nan 8.280 nan 0.000 0.592 362 A N 0.102 123.067 122.820 0.242 0.000 2.238 362 A HA 0.075 4.395 4.320 -0.000 0.000 0.208 362 A C 0.063 177.589 177.584 -0.097 0.000 1.177 362 A CA 0.142 52.216 52.037 0.061 0.000 0.804 362 A CB -0.191 18.800 19.000 -0.015 0.000 0.823 362 A HN 0.111 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.342 120.300 0.070 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 363 Y CA 0.000 58.140 58.100 0.066 0.000 1.940 363 Y CB 0.000 38.489 38.460 0.049 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758