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 3dfn_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 0.000 177.239 177.300 -0.102 0.000 1.155 1 P CA 0.000 63.120 63.100 0.034 0.000 0.800 1 P CB 0.000 31.686 31.700 -0.023 0.000 0.726 2 H N 0.272 119.329 119.070 -0.022 0.000 2.492 2 H HA 0.594 5.150 4.556 0.001 0.000 0.345 2 H C -0.053 175.147 175.328 -0.212 0.000 1.136 2 H CA -0.308 55.670 56.048 -0.115 0.000 1.202 2 H CB 2.015 31.698 29.762 -0.132 0.000 1.524 2 H HN -0.041 nan 8.280 nan 0.000 0.506 3 S N 1.996 117.581 115.700 -0.191 0.000 2.545 3 S HA 0.166 4.636 4.470 -0.000 0.000 0.275 3 S C -0.642 173.689 174.600 -0.449 0.000 1.299 3 S CA -0.487 57.567 58.200 -0.243 0.000 1.048 3 S CB 0.144 63.249 63.200 -0.158 0.000 0.938 3 S HN 0.666 nan 8.310 nan 0.000 0.496 4 H N 3.941 122.944 119.070 -0.113 0.000 2.488 4 H HA 0.281 4.837 4.556 0.000 0.000 0.237 4 H C -2.428 172.830 175.328 -0.117 0.000 1.395 4 H CA -1.484 54.509 56.048 -0.091 0.000 1.491 4 H CB 0.151 29.862 29.762 -0.084 0.000 1.567 4 H HN 0.538 nan 8.280 nan 0.000 0.508 5 P HA -0.118 nan 4.420 nan 0.000 0.252 5 P C 0.842 178.125 177.300 -0.029 0.000 1.126 5 P CA 0.357 63.429 63.100 -0.045 0.000 0.777 5 P CB 0.561 32.236 31.700 -0.042 0.000 0.711 6 A N 4.122 126.922 122.820 -0.034 0.000 2.016 6 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 6 A C 0.724 178.293 177.584 -0.025 0.000 1.162 6 A CA 0.994 53.027 52.037 -0.007 0.000 0.662 6 A CB -0.116 18.905 19.000 0.034 0.000 0.812 6 A HN 0.503 nan 8.150 nan 0.000 0.450 7 L N -0.391 120.796 121.223 -0.061 0.000 2.388 7 L HA 0.415 4.755 4.340 -0.000 0.000 0.264 7 L C 0.212 177.015 176.870 -0.112 0.000 0.998 7 L CA -0.840 53.942 54.840 -0.097 0.000 0.817 7 L CB 2.338 44.295 42.059 -0.169 0.000 1.338 7 L HN 0.216 nan 8.230 nan 0.000 0.414 8 T N -2.387 112.109 114.554 -0.096 0.000 2.847 8 T HA 0.345 4.695 4.350 -0.000 0.000 0.279 8 T C -2.115 172.516 174.700 -0.114 0.000 0.984 8 T CA -1.720 60.330 62.100 -0.084 0.000 0.988 8 T CB 1.506 70.342 68.868 -0.055 0.000 1.040 8 T HN 0.298 nan 8.240 nan 0.000 0.528 9 P HA -0.043 nan 4.420 nan 0.000 0.216 9 P C 1.240 178.493 177.300 -0.078 0.000 1.150 9 P CA 0.944 63.989 63.100 -0.090 0.000 0.837 9 P CB 0.052 31.718 31.700 -0.055 0.000 0.786 10 E N -0.434 119.732 120.200 -0.056 0.000 2.077 10 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 10 E C 2.134 178.710 176.600 -0.041 0.000 0.989 10 E CA 1.246 57.624 56.400 -0.037 0.000 0.800 10 E CB -0.877 28.807 29.700 -0.026 0.000 0.746 10 E HN 0.383 nan 8.360 nan 0.000 0.452 11 Q N 0.309 120.073 119.800 -0.061 0.000 2.119 11 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 11 Q C 2.017 177.966 176.000 -0.085 0.000 0.972 11 Q CA 1.180 56.948 55.803 -0.058 0.000 0.847 11 Q CB -0.078 28.620 28.738 -0.067 0.000 0.903 11 Q HN 0.186 nan 8.270 nan 0.000 0.433 12 K N 0.841 121.124 120.400 -0.196 0.000 2.026 12 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 12 K C 2.081 178.685 176.600 0.006 0.000 1.048 12 K CA 1.069 57.152 56.287 -0.341 0.000 0.929 12 K CB -0.093 32.017 32.500 -0.650 0.000 0.713 12 K HN 0.030 nan 8.250 nan 0.000 0.439 13 K N 1.618 122.017 120.400 -0.002 0.000 2.032 13 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 13 K C 2.138 178.778 176.600 0.066 0.000 1.048 13 K CA 1.834 58.148 56.287 0.046 0.000 0.927 13 K CB 0.006 32.512 32.500 0.010 0.000 0.712 13 K HN 0.159 nan 8.250 nan 0.000 0.441 14 E N 0.561 120.788 120.200 0.047 0.000 2.058 14 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 14 E C 2.076 178.730 176.600 0.090 0.000 0.997 14 E CA 1.373 57.806 56.400 0.055 0.000 0.801 14 E CB -0.107 29.615 29.700 0.038 0.000 0.746 14 E HN 0.342 nan 8.360 nan 0.000 0.450 15 L N 0.386 121.683 121.223 0.124 0.000 2.017 15 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 15 L C 2.860 179.840 176.870 0.184 0.000 1.073 15 L CA 1.276 56.214 54.840 0.163 0.000 0.745 15 L CB -0.566 41.632 42.059 0.233 0.000 0.894 15 L HN 0.186 nan 8.230 nan 0.000 0.432 16 S N -0.332 115.525 115.700 0.261 0.000 2.368 16 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 16 S C 1.663 176.424 174.600 0.269 0.000 1.030 16 S CA 1.611 59.970 58.200 0.266 0.000 0.999 16 S CB -0.235 63.133 63.200 0.278 0.000 0.844 16 S HN 0.385 nan 8.310 nan 0.000 0.459 17 D N 1.187 121.674 120.400 0.144 0.000 2.117 17 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 17 D C 1.885 178.244 176.300 0.099 0.000 0.987 17 D CA 1.163 55.217 54.000 0.090 0.000 0.829 17 D CB -0.391 40.435 40.800 0.044 0.000 0.961 17 D HN 0.469 nan 8.370 nan 0.000 0.460 18 I N 1.082 121.703 120.570 0.084 0.000 2.179 18 I HA -0.251 3.918 4.170 -0.000 0.000 0.242 18 I C 2.509 178.627 176.117 0.002 0.000 1.088 18 I CA 1.032 62.363 61.300 0.051 0.000 1.357 18 I CB -0.273 37.769 38.000 0.070 0.000 1.051 18 I HN -0.079 nan 8.210 nan 0.000 0.409 19 A N 0.357 123.179 122.820 0.004 0.000 1.892 19 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 19 A C 2.076 179.568 177.584 -0.152 0.000 1.188 19 A CA 2.107 54.081 52.037 -0.106 0.000 0.631 19 A CB -1.147 17.783 19.000 -0.116 0.000 0.822 19 A HN 0.457 nan 8.150 nan 0.000 0.447 20 H N -0.775 118.252 119.070 -0.071 0.000 2.389 20 H HA -0.004 4.552 4.556 -0.001 0.000 0.299 20 H C 2.338 177.619 175.328 -0.078 0.000 1.081 20 H CA 1.636 57.644 56.048 -0.066 0.000 1.345 20 H CB -0.031 29.707 29.762 -0.039 0.000 1.393 20 H HN 0.427 nan 8.280 nan 0.000 0.520 21 R N 0.058 120.581 120.500 0.039 0.000 2.092 21 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 21 R C 2.154 178.403 176.300 -0.085 0.000 1.119 21 R CA 1.388 57.480 56.100 -0.013 0.000 0.970 21 R CB -0.250 30.047 30.300 -0.005 0.000 0.864 21 R HN 0.350 nan 8.270 nan 0.000 0.440 22 I N 0.844 121.319 120.570 -0.158 0.000 2.226 22 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 22 I C 1.734 177.694 176.117 -0.262 0.000 1.100 22 I CA 1.147 62.286 61.300 -0.268 0.000 1.374 22 I CB -0.057 37.665 38.000 -0.462 0.000 1.057 22 I HN 0.036 nan 8.210 nan 0.000 0.413 23 V N -1.433 118.346 119.914 -0.226 0.000 3.039 23 V HA 0.554 4.674 4.120 -0.000 0.000 0.369 23 V C 0.792 176.808 176.094 -0.131 0.000 1.344 23 V CA -0.809 61.363 62.300 -0.212 0.000 1.270 23 V CB -1.002 30.687 31.823 -0.224 0.000 1.284 23 V HN 0.154 nan 8.190 nan 0.000 0.518 24 A N 1.471 124.234 122.820 -0.094 0.000 2.507 24 A HA 0.509 4.829 4.320 -0.000 0.000 0.235 24 A C -1.983 175.576 177.584 -0.042 0.000 1.070 24 A CA -0.848 51.163 52.037 -0.042 0.000 0.768 24 A CB -0.621 18.363 19.000 -0.027 0.000 1.011 24 A HN 0.501 nan 8.150 nan 0.000 0.502 25 P HA 0.120 nan 4.420 nan 0.000 0.259 25 P C 1.043 178.342 177.300 -0.002 0.000 1.163 25 P CA 2.271 65.368 63.100 -0.005 0.000 0.760 25 P CB 0.249 31.952 31.700 0.005 0.000 0.762 26 G N 2.101 110.909 108.800 0.013 0.000 2.179 26 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 26 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 26 G C 0.043 174.965 174.900 0.036 0.000 0.977 26 G CA -0.045 45.077 45.100 0.037 0.000 0.641 26 G HN 0.540 nan 8.290 nan 0.000 0.533 27 K N 0.204 120.579 120.400 -0.041 0.000 2.156 27 K HA 0.666 4.985 4.320 -0.000 0.000 0.254 27 K C 0.487 176.853 176.600 -0.390 0.000 0.950 27 K CA -0.141 56.070 56.287 -0.126 0.000 0.849 27 K CB 2.038 34.463 32.500 -0.125 0.000 1.100 27 K HN 0.357 nan 8.250 nan 0.000 0.434 28 G N 1.165 109.538 108.800 -0.711 0.000 2.921 28 G HA2 0.632 4.592 3.960 -0.000 0.000 0.291 28 G HA3 0.632 4.592 3.960 -0.000 0.000 0.291 28 G C -1.237 173.125 174.900 -0.897 0.000 1.370 28 G CA -0.790 43.355 45.100 -1.592 0.000 0.847 28 G HN 0.443 nan 8.290 nan 0.000 0.532 29 I N 0.315 120.415 120.570 -0.785 0.000 2.474 29 I HA 0.359 4.529 4.170 -0.000 0.000 0.294 29 I C -0.952 175.202 176.117 0.063 0.000 1.005 29 I CA -0.781 60.385 61.300 -0.223 0.000 1.113 29 I CB 2.129 40.039 38.000 -0.150 0.000 1.289 29 I HN 0.288 nan 8.210 nan 0.000 0.436 30 L N 6.832 128.138 121.223 0.139 0.000 2.257 30 L HA 0.619 4.959 4.340 -0.000 0.000 0.290 30 L C 0.052 176.998 176.870 0.127 0.000 1.044 30 L CA -0.090 54.864 54.840 0.191 0.000 0.810 30 L CB 0.960 43.115 42.059 0.161 0.000 1.193 30 L HN 0.663 nan 8.230 nan 0.000 0.425 31 A N 4.943 127.850 122.820 0.145 0.000 2.506 31 A HA 0.691 5.011 4.320 -0.000 0.000 0.320 31 A C 0.575 178.193 177.584 0.056 0.000 1.424 31 A CA 0.131 52.234 52.037 0.109 0.000 1.044 31 A CB -0.016 19.067 19.000 0.139 0.000 1.140 31 A HN 1.084 nan 8.150 nan 0.000 0.538 32 A N 3.163 125.986 122.820 0.005 0.000 2.701 32 A HA 0.210 4.530 4.320 -0.000 0.000 0.297 32 A C 0.768 178.347 177.584 -0.008 0.000 1.197 32 A CA -0.188 51.825 52.037 -0.040 0.000 0.963 32 A CB -0.343 18.566 19.000 -0.153 0.000 1.175 32 A HN 0.824 nan 8.150 nan 0.000 0.531 33 N N 0.057 118.776 118.700 0.031 0.000 2.322 33 N HA 0.023 4.763 4.740 -0.000 0.000 0.216 33 N C -0.740 174.804 175.510 0.056 0.000 1.144 33 N CA -0.087 53.019 53.050 0.093 0.000 0.830 33 N CB 0.199 38.741 38.487 0.093 0.000 1.034 33 N HN 0.349 nan 8.380 nan 0.000 0.484 34 E N 1.303 121.484 120.200 -0.033 0.000 2.413 34 E HA 0.040 4.390 4.350 -0.000 0.000 0.263 34 E C 0.418 176.741 176.600 -0.462 0.000 1.015 34 E CA -0.086 56.225 56.400 -0.148 0.000 0.916 34 E CB 0.609 30.260 29.700 -0.082 0.000 0.947 34 E HN 0.425 nan 8.360 nan 0.000 0.440 35 S N 1.094 116.413 115.700 -0.635 0.000 2.681 35 S HA 0.180 4.649 4.470 -0.000 0.000 0.270 35 S C 1.033 175.297 174.600 -0.560 0.000 1.209 35 S CA -0.530 56.973 58.200 -1.162 0.000 0.988 35 S CB 1.276 64.039 63.200 -0.728 0.000 1.006 35 S HN 0.462 nan 8.310 nan 0.000 0.558 36 T N 1.219 115.517 114.554 -0.427 0.000 2.720 36 T HA -0.030 4.320 4.350 -0.000 0.000 0.268 36 T C 1.939 176.566 174.700 -0.121 0.000 1.037 36 T CA 1.887 63.890 62.100 -0.160 0.000 1.144 36 T CB -1.110 67.730 68.868 -0.047 0.000 0.864 36 T HN 0.853 nan 8.240 nan 0.000 0.444 37 G N 1.084 109.808 108.800 -0.127 0.000 2.403 37 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 37 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 37 G C 1.823 176.669 174.900 -0.089 0.000 1.154 37 G CA 1.044 46.093 45.100 -0.084 0.000 0.784 37 G HN 0.625 nan 8.290 nan 0.000 0.538 38 S N -0.367 115.258 115.700 -0.125 0.000 2.522 38 S HA 0.172 4.642 4.470 -0.000 0.000 0.227 38 S C 2.002 176.552 174.600 -0.083 0.000 0.986 38 S CA 0.476 58.617 58.200 -0.099 0.000 0.929 38 S CB 0.030 63.164 63.200 -0.110 0.000 0.769 38 S HN 0.337 nan 8.310 nan 0.000 0.529 39 I N 0.274 120.788 120.570 -0.093 0.000 3.941 39 I HA 0.303 4.473 4.170 -0.000 0.000 0.321 39 I C 2.285 178.371 176.117 -0.050 0.000 1.284 39 I CA 0.435 61.697 61.300 -0.063 0.000 1.226 39 I CB -0.158 37.810 38.000 -0.054 0.000 1.045 39 I HN 0.330 nan 8.210 nan 0.000 0.420 40 A N 1.294 124.083 122.820 -0.051 0.000 1.873 40 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 40 A C 2.319 179.878 177.584 -0.041 0.000 1.193 40 A CA 2.291 54.304 52.037 -0.040 0.000 0.629 40 A CB -0.628 18.349 19.000 -0.037 0.000 0.826 40 A HN 0.443 nan 8.150 nan 0.000 0.447 41 K N -0.722 119.654 120.400 -0.041 0.000 2.063 41 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 41 K C 2.329 178.903 176.600 -0.043 0.000 1.048 41 K CA 1.678 57.942 56.287 -0.039 0.000 0.928 41 K CB -0.172 32.307 32.500 -0.035 0.000 0.713 41 K HN 0.458 nan 8.250 nan 0.000 0.442 42 R N 0.208 120.681 120.500 -0.046 0.000 2.092 42 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 42 R C 2.311 178.569 176.300 -0.069 0.000 1.119 42 R CA 1.166 57.234 56.100 -0.053 0.000 0.970 42 R CB -0.158 30.110 30.300 -0.053 0.000 0.864 42 R HN 0.227 nan 8.270 nan 0.000 0.440 43 L N 0.214 121.396 121.223 -0.068 0.000 2.217 43 L HA -0.135 4.204 4.340 -0.000 0.000 0.211 43 L C 2.461 179.279 176.870 -0.086 0.000 1.107 43 L CA 0.768 55.561 54.840 -0.079 0.000 0.783 43 L CB -0.227 41.806 42.059 -0.044 0.000 0.919 43 L HN 0.161 nan 8.230 nan 0.000 0.442 44 Q N 0.603 120.364 119.800 -0.066 0.000 2.083 44 Q HA -0.160 4.179 4.340 -0.000 0.000 0.198 44 Q C 2.356 178.316 176.000 -0.066 0.000 0.969 44 Q CA 2.014 57.780 55.803 -0.062 0.000 0.838 44 Q CB -0.200 28.510 28.738 -0.047 0.000 0.900 44 Q HN 0.488 nan 8.270 nan 0.000 0.436 45 S N 0.052 115.715 115.700 -0.061 0.000 2.440 45 S HA -0.147 4.323 4.470 -0.000 0.000 0.238 45 S C 1.501 176.059 174.600 -0.069 0.000 1.010 45 S CA 1.147 59.313 58.200 -0.056 0.000 0.972 45 S CB -0.731 62.441 63.200 -0.045 0.000 0.774 45 S HN 0.615 nan 8.310 nan 0.000 0.501 46 I N -2.972 117.540 120.570 -0.096 0.000 3.877 46 I HA 0.586 4.756 4.170 -0.000 0.000 0.332 46 I C 0.901 176.921 176.117 -0.161 0.000 1.525 46 I CA -0.283 60.938 61.300 -0.130 0.000 1.146 46 I CB -0.403 37.496 38.000 -0.168 0.000 1.137 46 I HN 0.198 nan 8.210 nan 0.000 0.424 47 G N 2.172 110.898 108.800 -0.123 0.000 2.393 47 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.299 47 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.299 47 G C -0.059 174.750 174.900 -0.152 0.000 0.990 47 G CA 0.769 45.798 45.100 -0.118 0.000 1.118 47 G HN 0.521 nan 8.290 nan 0.000 0.513 48 T N -0.083 114.373 114.554 -0.164 0.000 2.812 48 T HA 0.425 4.775 4.350 -0.000 0.000 0.282 48 T C 0.158 174.799 174.700 -0.098 0.000 0.990 48 T CA -0.542 61.447 62.100 -0.185 0.000 0.960 48 T CB 1.922 70.600 68.868 -0.316 0.000 0.948 48 T HN 0.470 nan 8.240 nan 0.000 0.438 49 E N 2.893 123.051 120.200 -0.070 0.000 2.465 49 E HA -0.052 4.298 4.350 -0.000 0.000 0.260 49 E C 0.136 176.738 176.600 0.002 0.000 0.980 49 E CA -0.248 56.134 56.400 -0.030 0.000 0.927 49 E CB 0.372 30.059 29.700 -0.021 0.000 0.934 49 E HN 0.368 nan 8.360 nan 0.000 0.459 50 N N 3.994 122.697 118.700 0.006 0.000 2.739 50 N HA 0.012 4.752 4.740 -0.000 0.000 0.266 50 N C -1.263 174.274 175.510 0.045 0.000 1.168 50 N CA 0.059 53.125 53.050 0.027 0.000 1.055 50 N CB 0.005 38.497 38.487 0.008 0.000 1.393 50 N HN 0.486 nan 8.380 nan 0.000 0.514 51 T N -1.597 113.000 114.554 0.072 0.000 2.942 51 T HA 0.287 4.637 4.350 -0.000 0.000 0.289 51 T C 1.017 175.786 174.700 0.115 0.000 1.044 51 T CA -0.801 61.347 62.100 0.080 0.000 1.023 51 T CB 1.813 70.724 68.868 0.071 0.000 1.123 51 T HN 0.314 nan 8.240 nan 0.000 0.512 52 E N -0.025 120.243 120.200 0.114 0.000 2.160 52 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 52 E C 1.699 178.399 176.600 0.167 0.000 0.991 52 E CA 1.387 57.871 56.400 0.141 0.000 0.810 52 E CB 0.015 29.792 29.700 0.129 0.000 0.742 52 E HN 0.734 nan 8.360 nan 0.000 0.466 53 E N 0.991 121.282 120.200 0.152 0.000 2.047 53 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 53 E C 1.708 178.460 176.600 0.254 0.000 0.987 53 E CA 1.610 58.117 56.400 0.177 0.000 0.799 53 E CB -0.240 29.535 29.700 0.126 0.000 0.752 53 E HN 0.251 nan 8.360 nan 0.000 0.449 54 N N 0.387 119.238 118.700 0.251 0.000 2.188 54 N HA -0.100 4.639 4.740 -0.000 0.000 0.184 54 N C 1.820 177.593 175.510 0.439 0.000 1.018 54 N CA 0.937 54.222 53.050 0.393 0.000 0.858 54 N CB -0.224 38.452 38.487 0.315 0.000 0.989 54 N HN 0.193 nan 8.380 nan 0.000 0.426 55 R N 0.756 121.436 120.500 0.300 0.000 2.075 55 R HA 0.001 4.341 4.340 -0.000 0.000 0.232 55 R C 2.284 178.725 176.300 0.235 0.000 1.126 55 R CA 0.724 56.980 56.100 0.260 0.000 0.963 55 R CB -0.170 30.244 30.300 0.190 0.000 0.858 55 R HN 0.228 nan 8.270 nan 0.000 0.435 56 R N 0.186 120.842 120.500 0.260 0.000 2.073 56 R HA -0.156 4.183 4.340 -0.000 0.000 0.234 56 R C 2.113 178.566 176.300 0.256 0.000 1.134 56 R CA 1.475 57.751 56.100 0.295 0.000 0.952 56 R CB -0.324 30.157 30.300 0.301 0.000 0.850 56 R HN 0.134 nan 8.270 nan 0.000 0.433 57 F N 0.478 120.511 119.950 0.137 0.000 2.134 57 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 57 F C 2.056 177.760 175.800 -0.160 0.000 1.097 57 F CA 1.586 59.623 58.000 0.063 0.000 1.264 57 F CB -0.572 38.526 39.000 0.162 0.000 1.001 57 F HN 0.094 nan 8.300 nan 0.000 0.479 58 Y N 1.047 121.145 120.300 -0.337 0.000 2.145 58 Y HA -0.174 4.376 4.550 -0.000 0.000 0.286 58 Y C 2.454 178.006 175.900 -0.580 0.000 1.145 58 Y CA 1.778 59.417 58.100 -0.768 0.000 1.148 58 Y CB -0.658 37.450 38.460 -0.587 0.000 0.981 58 Y HN -0.118 nan 8.280 nan 0.000 0.507 59 R N 0.495 120.670 120.500 -0.542 0.000 2.096 59 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 59 R C 2.440 178.255 176.300 -0.809 0.000 1.127 59 R CA 1.695 57.370 56.100 -0.708 0.000 0.968 59 R CB -0.872 29.097 30.300 -0.551 0.000 0.861 59 R HN 0.584 nan 8.270 nan 0.000 0.440 60 Q N 0.237 119.671 119.800 -0.609 0.000 2.084 60 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 60 Q C 2.007 177.706 176.000 -0.501 0.000 0.978 60 Q CA 1.499 57.055 55.803 -0.412 0.000 0.844 60 Q CB -0.172 28.520 28.738 -0.077 0.000 0.898 60 Q HN 0.419 nan 8.270 nan 0.000 0.426 61 L N 0.247 121.041 121.223 -0.716 0.000 2.042 61 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 61 L C 2.104 178.654 176.870 -0.532 0.000 1.076 61 L CA 1.252 55.687 54.840 -0.675 0.000 0.749 61 L CB -0.138 41.403 42.059 -0.863 0.000 0.893 61 L HN 0.323 nan 8.230 nan 0.000 0.432 62 L N -0.760 120.039 121.223 -0.706 0.000 2.044 62 L HA -0.192 4.148 4.340 -0.000 0.000 0.205 62 L C 2.489 179.088 176.870 -0.453 0.000 1.075 62 L CA 0.992 55.394 54.840 -0.729 0.000 0.747 62 L CB -0.500 40.965 42.059 -0.990 0.000 0.903 62 L HN 0.282 nan 8.230 nan 0.000 0.435 63 L N -0.333 120.623 121.223 -0.446 0.000 2.191 63 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 63 L C 2.214 179.004 176.870 -0.133 0.000 1.103 63 L CA 1.585 56.258 54.840 -0.279 0.000 0.769 63 L CB -0.903 40.924 42.059 -0.386 0.000 0.908 63 L HN 0.448 nan 8.230 nan 0.000 0.438 64 T N -2.906 111.561 114.554 -0.145 0.000 3.163 64 T HA 0.451 4.800 4.350 -0.000 0.000 0.252 64 T C 0.753 175.431 174.700 -0.037 0.000 1.056 64 T CA -0.042 62.019 62.100 -0.065 0.000 0.947 64 T CB -0.066 68.766 68.868 -0.061 0.000 1.016 64 T HN 0.177 nan 8.240 nan 0.000 0.554 65 A N 2.574 125.389 122.820 -0.007 0.000 2.507 65 A HA 0.392 4.712 4.320 -0.000 0.000 0.235 65 A C 0.551 178.152 177.584 0.028 0.000 1.070 65 A CA -0.239 51.827 52.037 0.049 0.000 0.768 65 A CB -0.337 18.785 19.000 0.204 0.000 1.011 65 A HN 0.789 nan 8.150 nan 0.000 0.502 66 D N 0.295 120.704 120.400 0.015 0.000 2.364 66 D HA 0.049 4.688 4.640 -0.000 0.000 0.236 66 D C 0.080 176.379 176.300 -0.002 0.000 1.221 66 D CA 0.052 54.055 54.000 0.005 0.000 0.891 66 D CB 0.374 41.175 40.800 0.002 0.000 1.190 66 D HN 0.421 nan 8.370 nan 0.000 0.449 67 D N -0.196 120.203 120.400 -0.001 0.000 2.357 67 D HA -0.150 4.490 4.640 -0.000 0.000 0.216 67 D C 1.670 177.962 176.300 -0.012 0.000 0.973 67 D CA 0.676 54.674 54.000 -0.003 0.000 0.912 67 D CB -0.111 40.689 40.800 0.000 0.000 0.900 67 D HN 0.433 nan 8.370 nan 0.000 0.501 68 R N 0.035 120.521 120.500 -0.023 0.000 2.189 68 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 68 R C 2.224 178.493 176.300 -0.052 0.000 1.092 68 R CA 0.803 56.882 56.100 -0.035 0.000 0.989 68 R CB -0.035 30.239 30.300 -0.043 0.000 0.876 68 R HN 0.258 nan 8.270 nan 0.000 0.457 69 V N -1.543 118.332 119.914 -0.064 0.000 3.129 69 V HA -0.041 4.079 4.120 -0.000 0.000 0.259 69 V C 1.225 177.306 176.094 -0.022 0.000 1.116 69 V CA 1.120 63.371 62.300 -0.081 0.000 1.127 69 V CB -0.351 31.403 31.823 -0.116 0.000 0.742 69 V HN 0.084 nan 8.190 nan 0.000 0.474 70 N N 2.477 121.172 118.700 -0.008 0.000 2.037 70 N HA -0.103 4.637 4.740 -0.000 0.000 0.196 70 N C -0.334 175.177 175.510 0.002 0.000 1.034 70 N CA 2.522 55.574 53.050 0.003 0.000 0.861 70 N CB -1.730 36.758 38.487 0.002 0.000 1.039 70 N HN 0.525 nan 8.380 nan 0.000 0.427 71 P HA 0.147 nan 4.420 nan 0.000 0.241 71 P C 0.406 177.713 177.300 0.012 0.000 1.191 71 P CA 0.702 63.803 63.100 0.002 0.000 0.771 71 P CB 0.060 31.761 31.700 0.001 0.000 0.929 72 C N -0.633 118.680 119.300 0.020 0.000 2.611 72 C HA 0.247 4.707 4.460 -0.000 0.000 0.282 72 C C 1.150 176.199 174.990 0.099 0.000 1.321 72 C CA -0.116 58.945 59.018 0.072 0.000 1.747 72 C CB -0.347 27.420 27.740 0.045 0.000 2.124 72 C HN 0.086 nan 8.230 nan 0.000 0.531 73 I N 2.046 122.644 120.570 0.048 0.000 2.328 73 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 73 I C 1.256 177.357 176.117 -0.026 0.000 1.012 73 I CA 0.198 61.517 61.300 0.031 0.000 1.195 73 I CB 0.368 38.419 38.000 0.085 0.000 1.350 73 I HN 0.251 nan 8.210 nan 0.000 0.464 74 G N 4.593 113.332 108.800 -0.103 0.000 2.662 74 G HA2 0.345 4.305 3.960 -0.000 0.000 0.212 74 G HA3 0.345 4.305 3.960 -0.000 0.000 0.212 74 G C 0.596 175.437 174.900 -0.097 0.000 1.141 74 G CA 0.266 45.299 45.100 -0.113 0.000 0.797 74 G HN 0.713 nan 8.290 nan 0.000 0.531 75 G N -1.268 107.481 108.800 -0.084 0.000 2.718 75 G HA2 0.489 4.449 3.960 -0.000 0.000 0.295 75 G HA3 0.489 4.449 3.960 -0.000 0.000 0.295 75 G C -2.075 172.923 174.900 0.163 0.000 1.421 75 G CA -0.388 44.740 45.100 0.047 0.000 0.902 75 G HN 0.334 nan 8.290 nan 0.000 0.501 76 V N 1.796 121.876 119.914 0.275 0.000 2.482 76 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 76 V C -0.188 175.951 176.094 0.075 0.000 1.026 76 V CA -0.555 61.828 62.300 0.137 0.000 0.856 76 V CB 1.476 33.313 31.823 0.023 0.000 1.001 76 V HN 0.677 nan 8.190 nan 0.000 0.424 77 I N 5.930 126.537 120.570 0.062 0.000 2.371 77 I HA 0.412 4.581 4.170 -0.000 0.000 0.290 77 I C -0.317 175.746 176.117 -0.090 0.000 1.028 77 I CA -0.072 61.184 61.300 -0.073 0.000 1.345 77 I CB 0.826 38.843 38.000 0.028 0.000 1.407 77 I HN 0.355 nan 8.210 nan 0.000 0.501 78 L N 5.562 126.691 121.223 -0.158 0.000 2.322 78 L HA 0.525 4.865 4.340 -0.000 0.000 0.269 78 L C -0.426 176.420 176.870 -0.040 0.000 1.012 78 L CA -0.796 53.983 54.840 -0.101 0.000 0.815 78 L CB 1.906 43.873 42.059 -0.153 0.000 1.295 78 L HN 0.393 nan 8.230 nan 0.000 0.438 79 F N -0.240 119.654 119.950 -0.094 0.000 2.370 79 F HA 0.225 4.752 4.527 -0.000 0.000 0.324 79 F C 1.464 177.265 175.800 0.001 0.000 1.116 79 F CA -0.044 57.936 58.000 -0.032 0.000 1.123 79 F CB 0.846 39.855 39.000 0.015 0.000 1.238 79 F HN 0.539 nan 8.300 nan 0.000 0.536 80 H N 1.689 120.228 119.070 -0.885 0.000 2.292 80 H HA -0.240 4.316 4.556 -0.000 0.000 0.292 80 H C 2.156 177.427 175.328 -0.096 0.000 1.100 80 H CA 2.643 58.418 56.048 -0.454 0.000 1.238 80 H CB -0.109 29.366 29.762 -0.479 0.000 1.355 80 H HN 0.831 nan 8.280 nan 0.000 0.484 81 E N -0.908 119.354 120.200 0.103 0.000 2.065 81 E HA -0.225 4.125 4.350 -0.000 0.000 0.201 81 E C 1.991 178.735 176.600 0.240 0.000 1.016 81 E CA 2.201 58.791 56.400 0.317 0.000 0.818 81 E CB -0.138 29.838 29.700 0.459 0.000 0.749 81 E HN 0.624 nan 8.360 nan 0.000 0.453 82 T N 1.506 116.192 114.554 0.220 0.000 2.833 82 T HA -0.162 4.187 4.350 -0.000 0.000 0.269 82 T C 1.760 176.530 174.700 0.116 0.000 1.054 82 T CA 1.020 63.243 62.100 0.205 0.000 1.135 82 T CB -0.265 68.674 68.868 0.118 0.000 0.869 82 T HN 0.146 nan 8.240 nan 0.000 0.466 83 L N 0.292 121.437 121.223 -0.130 0.000 2.261 83 L HA -0.036 4.304 4.340 -0.000 0.000 0.216 83 L C 0.998 177.534 176.870 -0.558 0.000 1.114 83 L CA 1.592 56.191 54.840 -0.402 0.000 0.777 83 L CB -0.530 41.110 42.059 -0.699 0.000 0.910 83 L HN 0.292 nan 8.230 nan 0.000 0.440 84 Y N -1.190 119.091 120.300 -0.031 0.000 2.584 84 Y HA 0.354 4.904 4.550 -0.000 0.000 0.254 84 Y C 0.808 176.688 175.900 -0.033 0.000 1.177 84 Y CA -0.657 57.420 58.100 -0.037 0.000 1.216 84 Y CB -0.129 38.300 38.460 -0.052 0.000 1.172 84 Y HN 0.235 nan 8.280 nan 0.000 0.529 85 Q N 0.542 120.378 119.800 0.060 0.000 2.180 85 Q HA 0.510 4.850 4.340 -0.000 0.000 0.241 85 Q C -0.562 175.110 176.000 -0.545 0.000 0.970 85 Q CA -0.832 54.913 55.803 -0.097 0.000 0.919 85 Q CB 1.828 30.626 28.738 0.099 0.000 1.222 85 Q HN 0.137 nan 8.270 nan 0.000 0.482 86 K N -0.132 119.861 120.400 -0.677 0.000 2.395 86 K HA 0.670 4.990 4.320 -0.000 0.000 0.247 86 K C -1.021 175.065 176.600 -0.856 0.000 0.973 86 K CA -0.747 55.078 56.287 -0.769 0.000 0.828 86 K CB 1.896 34.203 32.500 -0.321 0.000 1.272 86 K HN 0.635 nan 8.250 nan 0.000 0.439 87 A N 0.677 123.134 122.820 -0.605 0.000 2.280 87 A HA 0.087 4.407 4.320 -0.000 0.000 0.268 87 A C 0.438 177.974 177.584 -0.081 0.000 1.111 87 A CA -0.120 51.810 52.037 -0.178 0.000 0.814 87 A CB 0.038 19.050 19.000 0.020 0.000 1.093 87 A HN 0.840 nan 8.150 nan 0.000 0.498 88 D N 0.213 120.624 120.400 0.019 0.000 2.182 88 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 88 D C 0.892 177.199 176.300 0.012 0.000 0.986 88 D CA 1.812 55.833 54.000 0.036 0.000 0.847 88 D CB -0.194 40.655 40.800 0.083 0.000 0.942 88 D HN 0.728 nan 8.370 nan 0.000 0.467 89 D N -0.871 119.532 120.400 0.005 0.000 2.349 89 D HA 0.072 4.712 4.640 -0.000 0.000 0.224 89 D C 1.546 177.835 176.300 -0.018 0.000 1.029 89 D CA 0.814 54.815 54.000 0.001 0.000 0.879 89 D CB -0.114 40.691 40.800 0.008 0.000 0.906 89 D HN 0.243 nan 8.370 nan 0.000 0.528 90 G N 0.278 109.053 108.800 -0.043 0.000 2.195 90 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.246 90 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.246 90 G C 0.274 175.128 174.900 -0.076 0.000 0.984 90 G CA -0.165 44.901 45.100 -0.057 0.000 0.633 90 G HN 0.444 nan 8.290 nan 0.000 0.525 91 R N 1.324 121.781 120.500 -0.073 0.000 2.401 91 R HA 0.365 4.705 4.340 -0.000 0.000 0.299 91 R C -2.464 173.758 176.300 -0.130 0.000 1.064 91 R CA -1.474 54.586 56.100 -0.066 0.000 1.000 91 R CB 0.468 30.755 30.300 -0.023 0.000 0.973 91 R HN 0.143 nan 8.270 nan 0.000 0.438 92 P HA -0.067 nan 4.420 nan 0.000 0.265 92 P C 0.201 177.462 177.300 -0.065 0.000 1.193 92 P CA 0.113 63.130 63.100 -0.139 0.000 0.765 92 P CB 0.342 32.003 31.700 -0.065 0.000 0.823 93 F N 4.267 124.182 119.950 -0.059 0.000 2.120 93 F HA -0.132 4.394 4.527 -0.000 0.000 0.300 93 F C -0.454 175.296 175.800 -0.083 0.000 1.095 93 F CA 1.730 59.684 58.000 -0.077 0.000 1.249 93 F CB -2.702 36.242 39.000 -0.093 0.000 0.995 93 F HN 0.440 nan 8.300 nan 0.000 0.480 94 P HA -0.223 nan 4.420 nan 0.000 0.216 94 P C 1.733 179.046 177.300 0.022 0.000 1.150 94 P CA 1.786 64.892 63.100 0.010 0.000 0.837 94 P CB -0.179 31.492 31.700 -0.049 0.000 0.786 95 Q N -0.269 119.546 119.800 0.024 0.000 2.119 95 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 95 Q C 1.862 177.883 176.000 0.035 0.000 0.972 95 Q CA 1.446 57.261 55.803 0.021 0.000 0.847 95 Q CB -0.412 28.332 28.738 0.009 0.000 0.903 95 Q HN 0.029 nan 8.270 nan 0.000 0.433 96 V N 1.015 120.968 119.914 0.064 0.000 2.295 96 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 96 V C 2.271 178.390 176.094 0.042 0.000 1.049 96 V CA 1.744 64.086 62.300 0.069 0.000 1.024 96 V CB -0.503 31.403 31.823 0.138 0.000 0.648 96 V HN 0.391 nan 8.190 nan 0.000 0.447 97 I N -0.337 120.255 120.570 0.036 0.000 2.179 97 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 97 I C 2.540 178.672 176.117 0.024 0.000 1.088 97 I CA 1.725 63.036 61.300 0.018 0.000 1.357 97 I CB -0.423 37.580 38.000 0.006 0.000 1.051 97 I HN 0.259 nan 8.210 nan 0.000 0.409 98 K N 0.672 121.086 120.400 0.025 0.000 2.097 98 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 98 K C 2.189 178.801 176.600 0.020 0.000 1.050 98 K CA 1.726 58.027 56.287 0.024 0.000 0.938 98 K CB -0.244 32.269 32.500 0.021 0.000 0.718 98 K HN 0.388 nan 8.250 nan 0.000 0.442 99 S N 1.158 116.869 115.700 0.020 0.000 2.474 99 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 99 S C 1.445 176.055 174.600 0.016 0.000 0.997 99 S CA 0.895 59.105 58.200 0.017 0.000 0.949 99 S CB -0.060 63.150 63.200 0.017 0.000 0.766 99 S HN 0.204 nan 8.310 nan 0.000 0.517 100 K N 0.611 121.021 120.400 0.017 0.000 2.410 100 K HA 0.338 4.658 4.320 -0.000 0.000 0.200 100 K C 1.020 177.629 176.600 0.015 0.000 1.023 100 K CA 0.306 56.603 56.287 0.016 0.000 1.149 100 K CB 0.197 32.709 32.500 0.019 0.000 0.859 100 K HN 0.493 nan 8.250 nan 0.000 0.514 101 G N 0.941 109.750 108.800 0.015 0.000 2.141 101 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.242 101 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.242 101 G C 0.260 175.168 174.900 0.013 0.000 0.982 101 G CA -0.168 44.939 45.100 0.012 0.000 0.662 101 G HN 0.475 nan 8.290 nan 0.000 0.527 102 G N -1.180 107.633 108.800 0.022 0.000 2.434 102 G HA2 0.707 4.667 3.960 -0.000 0.000 0.330 102 G HA3 0.707 4.667 3.960 -0.000 0.000 0.330 102 G C -0.223 174.711 174.900 0.056 0.000 1.155 102 G CA -0.143 44.976 45.100 0.032 0.000 0.917 102 G HN 0.861 nan 8.290 nan 0.000 0.493 103 V N 0.624 120.594 119.914 0.092 0.000 2.539 103 V HA 0.328 4.448 4.120 -0.000 0.000 0.292 103 V C 0.217 176.488 176.094 0.297 0.000 1.045 103 V CA -0.624 61.779 62.300 0.173 0.000 0.945 103 V CB 1.619 33.542 31.823 0.168 0.000 0.993 103 V HN 0.484 nan 8.190 nan 0.000 0.464 104 V N 3.608 123.622 119.914 0.166 0.000 2.465 104 V HA 0.698 4.818 4.120 -0.000 0.000 0.279 104 V C 0.769 176.626 176.094 -0.395 0.000 1.045 104 V CA 0.007 62.291 62.300 -0.027 0.000 0.938 104 V CB 1.209 32.980 31.823 -0.087 0.000 0.986 104 V HN 1.011 nan 8.190 nan 0.000 0.467 105 G N 3.394 111.665 108.800 -0.882 0.000 2.473 105 G HA2 0.749 4.709 3.960 -0.000 0.000 0.321 105 G HA3 0.749 4.709 3.960 -0.000 0.000 0.321 105 G C -1.563 172.867 174.900 -0.783 0.000 1.200 105 G CA -0.561 43.495 45.100 -1.738 0.000 0.963 105 G HN 0.610 nan 8.290 nan 0.000 0.483 106 I N -0.359 119.830 120.570 -0.635 0.000 2.569 106 I HA 0.444 4.614 4.170 -0.000 0.000 0.290 106 I C -0.246 175.688 176.117 -0.306 0.000 1.088 106 I CA -1.145 59.862 61.300 -0.489 0.000 1.047 106 I CB 2.108 39.665 38.000 -0.740 0.000 1.237 106 I HN 0.415 nan 8.210 nan 0.000 0.421 107 K N 6.192 126.468 120.400 -0.207 0.000 2.339 107 K HA 0.357 4.677 4.320 -0.000 0.000 0.286 107 K C 0.298 176.856 176.600 -0.070 0.000 1.050 107 K CA 0.117 56.361 56.287 -0.072 0.000 0.956 107 K CB 0.879 33.396 32.500 0.027 0.000 0.990 107 K HN 0.636 nan 8.250 nan 0.000 0.475 108 V N 0.053 119.986 119.914 0.032 0.000 3.604 108 V HA 0.091 4.211 4.120 -0.000 0.000 0.277 108 V C 0.152 176.277 176.094 0.052 0.000 1.399 108 V CA 0.060 62.443 62.300 0.139 0.000 1.034 108 V CB -0.434 31.591 31.823 0.338 0.000 0.824 108 V HN 0.836 nan 8.190 nan 0.000 0.439 109 D N 0.845 121.112 120.400 -0.222 0.000 2.358 109 D HA 0.215 4.855 4.640 -0.000 0.000 0.244 109 D C 0.235 176.288 176.300 -0.410 0.000 1.163 109 D CA -0.301 53.246 54.000 -0.756 0.000 0.945 109 D CB 0.722 40.648 40.800 -1.457 0.000 1.152 109 D HN 0.240 nan 8.370 nan 0.000 0.451 110 K N 0.693 120.837 120.400 -0.425 0.000 2.832 110 K HA 0.425 4.745 4.320 -0.000 0.000 0.211 110 K C 0.184 176.667 176.600 -0.194 0.000 1.112 110 K CA -0.307 55.858 56.287 -0.204 0.000 1.108 110 K CB 0.474 32.907 32.500 -0.112 0.000 0.899 110 K HN 0.743 nan 8.250 nan 0.000 0.464 111 G N 0.793 109.436 108.800 -0.261 0.000 2.781 111 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.683 111 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.683 111 G C -0.206 174.586 174.900 -0.181 0.000 1.390 111 G CA -0.522 44.464 45.100 -0.190 0.000 0.850 111 G HN 0.214 nan 8.290 nan 0.000 0.557 112 V N -1.686 118.156 119.914 -0.120 0.000 2.834 112 V HA 0.860 4.980 4.120 -0.000 0.000 0.301 112 V C 1.000 177.066 176.094 -0.047 0.000 1.066 112 V CA 0.105 62.358 62.300 -0.079 0.000 1.052 112 V CB 1.185 32.976 31.823 -0.053 0.000 1.021 112 V HN 2.243 nan 8.190 nan 0.000 0.480 113 V N -0.145 119.755 119.914 -0.024 0.000 2.925 113 V HA 0.731 4.851 4.120 -0.000 0.000 0.311 113 V C -2.703 173.392 176.094 0.002 0.000 1.104 113 V CA -2.233 60.062 62.300 -0.009 0.000 0.954 113 V CB 1.802 33.624 31.823 -0.002 0.000 1.022 113 V HN 0.894 nan 8.190 nan 0.000 0.427 114 P HA 0.278 nan 4.420 nan 0.000 0.271 114 P C -0.725 176.583 177.300 0.014 0.000 1.216 114 P CA -0.065 63.041 63.100 0.009 0.000 0.776 114 P CB 1.139 32.844 31.700 0.008 0.000 0.881 115 L N 2.711 123.945 121.223 0.017 0.000 2.255 115 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 115 L C 1.049 177.929 176.870 0.018 0.000 1.046 115 L CA -0.815 54.036 54.840 0.020 0.000 0.816 115 L CB 0.829 42.901 42.059 0.022 0.000 1.197 115 L HN 0.436 nan 8.230 nan 0.000 0.427 116 A N 2.689 125.519 122.820 0.017 0.000 2.531 116 A HA 0.423 4.743 4.320 -0.000 0.000 0.236 116 A C 1.282 178.875 177.584 0.015 0.000 1.062 116 A CA 0.707 52.753 52.037 0.015 0.000 0.760 116 A CB 0.054 19.062 19.000 0.013 0.000 0.995 116 A HN 1.129 nan 8.150 nan 0.000 0.501 117 G N 0.981 109.789 108.800 0.014 0.000 2.159 117 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.256 117 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.256 117 G C 0.438 175.348 174.900 0.016 0.000 0.977 117 G CA 1.230 46.337 45.100 0.013 0.000 0.652 117 G HN 2.279 nan 8.290 nan 0.000 0.531 118 T N -2.890 111.677 114.554 0.021 0.000 2.926 118 T HA 0.568 4.918 4.350 -0.000 0.000 0.289 118 T C 0.057 174.779 174.700 0.035 0.000 1.054 118 T CA -0.138 61.979 62.100 0.028 0.000 1.015 118 T CB 1.889 70.774 68.868 0.029 0.000 1.167 118 T HN 0.246 nan 8.240 nan 0.000 0.526 119 N N 0.093 118.823 118.700 0.050 0.000 3.124 119 N HA 0.335 5.075 4.740 -0.000 0.000 0.284 119 N C 1.176 176.709 175.510 0.039 0.000 1.209 119 N CA 0.297 53.380 53.050 0.055 0.000 1.149 119 N CB -0.831 37.708 38.487 0.087 0.000 1.434 119 N HN 1.153 nan 8.380 nan 0.000 0.529 120 G N 1.398 110.215 108.800 0.029 0.000 2.179 120 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 120 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 120 G C -0.151 174.761 174.900 0.020 0.000 1.010 120 G CA 0.121 45.234 45.100 0.022 0.000 0.736 120 G HN 0.605 nan 8.290 nan 0.000 0.513 121 E N 0.096 120.309 120.200 0.023 0.000 2.314 121 E HA 0.616 4.966 4.350 -0.000 0.000 0.262 121 E C 0.776 177.386 176.600 0.018 0.000 1.093 121 E CA 0.254 56.666 56.400 0.021 0.000 0.908 121 E CB 0.974 30.689 29.700 0.025 0.000 1.091 121 E HN 0.467 nan 8.360 nan 0.000 0.425 122 T N -2.015 112.549 114.554 0.017 0.000 2.838 122 T HA 0.565 4.915 4.350 -0.000 0.000 0.292 122 T C -0.255 174.459 174.700 0.023 0.000 1.113 122 T CA -0.779 61.331 62.100 0.015 0.000 1.008 122 T CB 1.982 70.853 68.868 0.005 0.000 1.259 122 T HN 0.395 nan 8.240 nan 0.000 0.520 123 T N -0.721 113.850 114.554 0.028 0.000 2.742 123 T HA 0.722 5.072 4.350 -0.000 0.000 0.282 123 T C -1.179 173.547 174.700 0.044 0.000 1.025 123 T CA -0.437 61.694 62.100 0.052 0.000 1.020 123 T CB 1.664 70.570 68.868 0.064 0.000 1.317 123 T HN 0.884 nan 8.240 nan 0.000 0.538 124 T N 1.897 116.509 114.554 0.097 0.000 2.876 124 T HA 0.584 4.934 4.350 -0.000 0.000 0.289 124 T C -0.794 173.958 174.700 0.087 0.000 1.014 124 T CA -0.738 61.366 62.100 0.007 0.000 0.986 124 T CB 1.616 70.421 68.868 -0.104 0.000 1.021 124 T HN 0.730 nan 8.240 nan 0.000 0.458 125 Q N 0.568 120.319 119.800 -0.081 0.000 2.252 125 Q HA 0.787 5.127 4.340 -0.000 0.000 0.256 125 Q C 0.493 176.408 176.000 -0.142 0.000 1.020 125 Q CA -1.028 54.784 55.803 0.014 0.000 0.913 125 Q CB 1.496 30.237 28.738 0.004 0.000 1.286 125 Q HN 0.870 nan 8.270 nan 0.000 0.480 126 G N -0.357 108.509 108.800 0.110 0.000 2.321 126 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.174 126 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.174 126 G C 0.371 175.519 174.900 0.414 0.000 1.008 126 G CA -0.001 45.174 45.100 0.126 0.000 0.739 126 G HN 0.487 nan 8.290 nan 0.000 0.502 127 L N 0.690 122.169 121.223 0.426 0.000 2.217 127 L HA 0.167 4.507 4.340 -0.000 0.000 0.211 127 L C 0.519 177.492 176.870 0.172 0.000 1.107 127 L CA 0.393 55.404 54.840 0.284 0.000 0.783 127 L CB -0.280 41.889 42.059 0.183 0.000 0.919 127 L HN 0.069 nan 8.230 nan 0.000 0.442 128 D N 1.161 121.644 120.400 0.138 0.000 2.434 128 D HA 0.205 4.845 4.640 -0.000 0.000 0.252 128 D C 1.242 177.589 176.300 0.078 0.000 1.185 128 D CA 1.104 55.157 54.000 0.088 0.000 0.886 128 D CB 0.824 41.664 40.800 0.065 0.000 1.148 128 D HN 0.280 nan 8.370 nan 0.000 0.483 129 G N 2.073 110.909 108.800 0.060 0.000 2.180 129 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.263 129 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.263 129 G C 1.023 175.958 174.900 0.059 0.000 0.989 129 G CA 0.586 45.712 45.100 0.043 0.000 0.692 129 G HN 0.514 nan 8.290 nan 0.000 0.526 130 L N 1.102 122.385 121.223 0.099 0.000 2.083 130 L HA 0.084 4.424 4.340 -0.000 0.000 0.209 130 L C 2.737 179.668 176.870 0.101 0.000 1.083 130 L CA 3.091 58.015 54.840 0.139 0.000 0.752 130 L CB -0.840 41.339 42.059 0.200 0.000 0.899 130 L HN 0.390 nan 8.230 nan 0.000 0.433 131 S N -0.788 114.952 115.700 0.066 0.000 2.359 131 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 131 S C 1.869 176.485 174.600 0.026 0.000 1.035 131 S CA 1.604 59.830 58.200 0.045 0.000 1.018 131 S CB -0.250 62.968 63.200 0.030 0.000 0.876 131 S HN 0.600 nan 8.310 nan 0.000 0.448 132 E N 0.901 121.107 120.200 0.009 0.000 2.110 132 E HA -0.048 4.301 4.350 -0.000 0.000 0.193 132 E C 2.346 178.908 176.600 -0.063 0.000 0.988 132 E CA 1.065 57.453 56.400 -0.020 0.000 0.804 132 E CB -0.186 29.500 29.700 -0.024 0.000 0.745 132 E HN 0.499 nan 8.360 nan 0.000 0.458 133 R N -0.444 120.014 120.500 -0.070 0.000 2.075 133 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 133 R C 2.375 178.555 176.300 -0.198 0.000 1.126 133 R CA 1.302 57.268 56.100 -0.223 0.000 0.963 133 R CB -0.598 29.641 30.300 -0.101 0.000 0.858 133 R HN 0.240 nan 8.270 nan 0.000 0.435 134 C N 0.235 119.571 119.300 0.060 0.000 2.429 134 C HA -0.043 4.416 4.460 -0.000 0.000 0.277 134 C C 2.952 177.999 174.990 0.094 0.000 1.262 134 C CA 0.793 59.912 59.018 0.169 0.000 1.733 134 C CB -0.891 26.934 27.740 0.141 0.000 2.010 134 C HN 0.600 nan 8.230 nan 0.000 0.483 135 A N -0.130 122.708 122.820 0.030 0.000 1.902 135 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 135 A C 2.059 179.650 177.584 0.010 0.000 1.181 135 A CA 2.172 54.222 52.037 0.021 0.000 0.623 135 A CB -0.675 18.328 19.000 0.005 0.000 0.818 135 A HN 0.592 nan 8.150 nan 0.000 0.443 136 Q N -1.236 118.533 119.800 -0.052 0.000 2.046 136 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 136 Q C 1.741 177.755 176.000 0.023 0.000 0.975 136 Q CA 1.983 57.748 55.803 -0.064 0.000 0.836 136 Q CB -0.557 28.076 28.738 -0.176 0.000 0.896 136 Q HN 0.687 nan 8.270 nan 0.000 0.428 137 Y N 0.286 120.625 120.300 0.065 0.000 2.224 137 Y HA -0.134 4.415 4.550 -0.000 0.000 0.289 137 Y C 2.199 178.095 175.900 -0.007 0.000 1.146 137 Y CA 1.482 59.594 58.100 0.021 0.000 1.182 137 Y CB -0.595 37.867 38.460 0.005 0.000 0.983 137 Y HN 0.121 nan 8.280 nan 0.000 0.524 138 K N 1.116 121.617 120.400 0.169 0.000 2.026 138 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 138 K C 2.132 178.773 176.600 0.069 0.000 1.048 138 K CA 1.816 58.160 56.287 0.095 0.000 0.929 138 K CB -0.300 32.246 32.500 0.077 0.000 0.713 138 K HN 0.194 nan 8.250 nan 0.000 0.439 139 K N -0.017 120.423 120.400 0.067 0.000 2.147 139 K HA -0.139 4.180 4.320 -0.000 0.000 0.205 139 K C 0.305 176.940 176.600 0.059 0.000 1.049 139 K CA 1.828 58.147 56.287 0.053 0.000 0.936 139 K CB -0.041 32.486 32.500 0.045 0.000 0.722 139 K HN 0.171 nan 8.250 nan 0.000 0.446 140 D N -0.908 119.541 120.400 0.081 0.000 2.336 140 D HA 0.105 4.745 4.640 -0.000 0.000 0.228 140 D C 0.791 177.083 176.300 -0.014 0.000 1.120 140 D CA 0.815 54.852 54.000 0.062 0.000 0.839 140 D CB 0.882 41.763 40.800 0.135 0.000 0.932 140 D HN 0.538 nan 8.370 nan 0.000 0.509 141 G N 0.070 108.871 108.800 0.001 0.000 2.231 141 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.206 141 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.206 141 G C 0.531 175.410 174.900 -0.034 0.000 0.996 141 G CA -0.062 45.025 45.100 -0.022 0.000 0.645 141 G HN 0.565 nan 8.290 nan 0.000 0.498 142 A N 0.177 122.971 122.820 -0.043 0.000 2.354 142 A HA 0.655 4.975 4.320 -0.000 0.000 0.269 142 A C 0.648 178.228 177.584 -0.006 0.000 1.109 142 A CA 0.585 52.569 52.037 -0.087 0.000 0.800 142 A CB 0.568 19.468 19.000 -0.168 0.000 1.045 142 A HN 0.100 nan 8.150 nan 0.000 0.489 143 D N -0.187 120.229 120.400 0.027 0.000 2.498 143 D HA 0.221 4.861 4.640 -0.000 0.000 0.223 143 D C -0.442 175.997 176.300 0.232 0.000 1.125 143 D CA 0.795 54.874 54.000 0.131 0.000 0.835 143 D CB 0.444 41.343 40.800 0.165 0.000 1.086 143 D HN 0.520 nan 8.370 nan 0.000 0.510 144 F N -0.014 119.939 119.950 0.005 0.000 2.643 144 F HA 0.817 5.344 4.527 -0.000 0.000 0.314 144 F C -1.435 174.383 175.800 0.030 0.000 1.096 144 F CA -1.634 56.374 58.000 0.014 0.000 0.953 144 F CB 1.144 40.144 39.000 0.000 0.000 1.345 144 F HN -0.187 nan 8.300 nan 0.000 0.468 145 A N 1.724 124.653 122.820 0.181 0.000 2.479 145 A HA 0.803 5.123 4.320 -0.000 0.000 0.296 145 A C -1.617 176.142 177.584 0.293 0.000 1.121 145 A CA -0.908 51.205 52.037 0.127 0.000 0.743 145 A CB 2.047 21.201 19.000 0.257 0.000 1.323 145 A HN 0.834 nan 8.150 nan 0.000 0.415 146 K N 1.148 121.669 120.400 0.202 0.000 2.397 146 K HA 0.403 4.723 4.320 -0.000 0.000 0.253 146 K C -2.186 174.476 176.600 0.103 0.000 0.932 146 K CA -0.346 56.051 56.287 0.183 0.000 0.795 146 K CB 1.669 34.228 32.500 0.098 0.000 1.159 146 K HN 0.804 nan 8.250 nan 0.000 0.424 147 W N 6.519 127.662 121.300 -0.261 0.000 2.884 147 W HA 0.343 5.004 4.660 0.000 0.000 0.336 147 W C -1.547 174.794 176.519 -0.297 0.000 1.038 147 W CA -0.584 56.460 57.345 -0.503 0.000 1.247 147 W CB 1.104 29.692 29.460 -1.454 0.000 1.351 147 W HN 0.726 nan 8.180 nan 0.000 0.446 148 R N 5.279 125.661 120.500 -0.196 0.000 2.295 148 R HA 0.610 4.950 4.340 -0.000 0.000 0.324 148 R C -1.158 175.104 176.300 -0.064 0.000 0.968 148 R CA 0.006 56.066 56.100 -0.066 0.000 0.837 148 R CB 0.836 31.091 30.300 -0.074 0.000 1.133 148 R HN 0.426 nan 8.270 nan 0.000 0.450 149 C N 4.077 123.418 119.300 0.068 0.000 2.376 149 C HA 0.611 5.070 4.460 -0.000 0.000 0.335 149 C C -0.489 174.520 174.990 0.031 0.000 1.229 149 C CA -0.543 58.519 59.018 0.073 0.000 1.867 149 C CB 1.491 29.308 27.740 0.127 0.000 2.319 149 C HN 0.571 nan 8.230 nan 0.000 0.515 150 V N 4.677 124.601 119.914 0.018 0.000 2.487 150 V HA 0.580 4.700 4.120 -0.000 0.000 0.298 150 V C -0.368 175.735 176.094 0.015 0.000 1.028 150 V CA -0.334 61.974 62.300 0.013 0.000 0.860 150 V CB 1.412 33.237 31.823 0.003 0.000 0.991 150 V HN 0.693 nan 8.190 nan 0.000 0.427 151 L N 4.580 125.811 121.223 0.012 0.000 2.341 151 L HA 0.749 5.089 4.340 -0.000 0.000 0.267 151 L C -0.459 176.411 176.870 0.001 0.000 1.009 151 L CA -0.823 54.021 54.840 0.006 0.000 0.819 151 L CB 2.482 44.542 42.059 0.001 0.000 1.323 151 L HN 0.743 nan 8.230 nan 0.000 0.425 152 K N 1.354 121.751 120.400 -0.005 0.000 2.422 152 K HA 0.634 4.954 4.320 -0.000 0.000 0.251 152 K C -1.281 175.294 176.600 -0.042 0.000 0.933 152 K CA -0.675 55.604 56.287 -0.013 0.000 0.798 152 K CB 2.342 34.845 32.500 0.006 0.000 1.238 152 K HN 0.420 nan 8.250 nan 0.000 0.428 153 I N 2.648 123.160 120.570 -0.097 0.000 2.352 153 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 153 I C 0.351 176.410 176.117 -0.097 0.000 1.036 153 I CA 0.075 61.267 61.300 -0.179 0.000 1.336 153 I CB 1.149 38.829 38.000 -0.533 0.000 1.407 153 I HN 0.960 nan 8.210 nan 0.000 0.497 154 G N 3.895 112.656 108.800 -0.064 0.000 2.749 154 G HA2 0.227 4.187 3.960 -0.000 0.000 0.300 154 G HA3 0.227 4.187 3.960 -0.000 0.000 0.300 154 G C 0.116 174.965 174.900 -0.085 0.000 1.352 154 G CA -0.238 44.833 45.100 -0.050 0.000 0.789 154 G HN 0.446 nan 8.290 nan 0.000 0.509 155 E N -0.614 119.482 120.200 -0.172 0.000 2.085 155 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 155 E C 1.172 177.572 176.600 -0.333 0.000 0.994 155 E CA 1.797 58.000 56.400 -0.328 0.000 0.801 155 E CB 0.006 29.364 29.700 -0.571 0.000 0.743 155 E HN 0.457 nan 8.360 nan 0.000 0.453 156 H N -1.422 117.655 119.070 0.013 0.000 2.662 156 H HA 0.293 4.849 4.556 -0.000 0.000 0.268 156 H C -0.260 175.076 175.328 0.013 0.000 1.152 156 H CA 0.638 56.695 56.048 0.014 0.000 1.072 156 H CB -0.040 29.730 29.762 0.013 0.000 1.660 156 H HN 0.133 nan 8.280 nan 0.000 0.584 157 T N -1.008 113.588 114.554 0.071 0.000 2.906 157 T HA 0.440 4.790 4.350 -0.000 0.000 0.295 157 T C -3.171 171.537 174.700 0.013 0.000 1.061 157 T CA -2.312 59.815 62.100 0.045 0.000 1.000 157 T CB 3.357 72.242 68.868 0.029 0.000 1.103 157 T HN -0.169 nan 8.240 nan 0.000 0.486 158 P HA 0.233 nan 4.420 nan 0.000 0.281 158 P C 0.201 177.522 177.300 0.035 0.000 1.252 158 P CA -0.223 62.889 63.100 0.019 0.000 0.778 158 P CB 0.873 32.575 31.700 0.004 0.000 0.895 159 S N 2.283 118.007 115.700 0.040 0.000 2.624 159 S HA 0.329 4.799 4.470 -0.000 0.000 0.263 159 S C 1.658 176.275 174.600 0.029 0.000 1.287 159 S CA -0.016 58.209 58.200 0.041 0.000 0.990 159 S CB 0.423 63.647 63.200 0.040 0.000 0.950 159 S HN 0.504 nan 8.310 nan 0.000 0.561 160 A N 0.743 123.579 122.820 0.027 0.000 1.908 160 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 160 A C 2.053 179.647 177.584 0.017 0.000 1.181 160 A CA 1.722 53.771 52.037 0.020 0.000 0.627 160 A CB -1.101 17.911 19.000 0.020 0.000 0.818 160 A HN 0.976 nan 8.150 nan 0.000 0.445 161 L N -0.190 121.043 121.223 0.018 0.000 1.994 161 L HA -0.059 4.280 4.340 -0.000 0.000 0.208 161 L C 2.647 179.528 176.870 0.019 0.000 1.071 161 L CA 2.429 57.279 54.840 0.018 0.000 0.745 161 L CB -0.997 41.073 42.059 0.018 0.000 0.892 161 L HN 0.328 nan 8.230 nan 0.000 0.431 162 A N -0.156 122.676 122.820 0.020 0.000 1.908 162 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 162 A C 2.293 179.886 177.584 0.015 0.000 1.181 162 A CA 2.256 54.305 52.037 0.020 0.000 0.627 162 A CB -0.968 18.045 19.000 0.021 0.000 0.818 162 A HN 0.560 nan 8.150 nan 0.000 0.445 163 I N -1.035 119.541 120.570 0.010 0.000 2.142 163 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 163 I C 2.779 178.895 176.117 -0.002 0.000 1.078 163 I CA 1.667 62.968 61.300 0.000 0.000 1.343 163 I CB -0.345 37.652 38.000 -0.004 0.000 1.046 163 I HN 0.396 nan 8.210 nan 0.000 0.405 164 M N 0.866 120.469 119.600 0.005 0.000 2.086 164 M HA -0.243 4.236 4.480 -0.000 0.000 0.261 164 M C 2.239 178.544 176.300 0.009 0.000 1.067 164 M CA 2.136 57.440 55.300 0.006 0.000 1.116 164 M CB -0.696 31.912 32.600 0.012 0.000 1.348 164 M HN 0.168 nan 8.290 nan 0.000 0.407 165 E N 0.705 120.915 120.200 0.015 0.000 2.072 165 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 165 E C 1.639 178.251 176.600 0.020 0.000 0.985 165 E CA 1.852 58.265 56.400 0.022 0.000 0.801 165 E CB -0.530 29.188 29.700 0.030 0.000 0.750 165 E HN 0.559 nan 8.360 nan 0.000 0.452 166 N N 0.025 118.737 118.700 0.021 0.000 2.188 166 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 166 N C 1.641 177.143 175.510 -0.013 0.000 1.018 166 N CA 1.302 54.370 53.050 0.029 0.000 0.858 166 N CB -0.189 38.317 38.487 0.033 0.000 0.989 166 N HN 0.314 nan 8.380 nan 0.000 0.426 167 A N 1.258 124.057 122.820 -0.035 0.000 1.930 167 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 167 A C 2.103 179.621 177.584 -0.110 0.000 1.175 167 A CA 1.472 53.462 52.037 -0.077 0.000 0.627 167 A CB -0.662 18.299 19.000 -0.064 0.000 0.815 167 A HN 0.294 nan 8.150 nan 0.000 0.443 168 N N -0.418 118.239 118.700 -0.072 0.000 2.142 168 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 168 N C 1.525 176.911 175.510 -0.207 0.000 1.023 168 N CA 1.502 54.493 53.050 -0.099 0.000 0.852 168 N CB -0.265 38.228 38.487 0.010 0.000 0.998 168 N HN 0.137 nan 8.380 nan 0.000 0.424 169 V N 0.315 120.154 119.914 -0.124 0.000 2.515 169 V HA -0.067 4.053 4.120 -0.000 0.000 0.250 169 V C 2.004 177.885 176.094 -0.354 0.000 1.058 169 V CA 1.179 63.386 62.300 -0.155 0.000 1.064 169 V CB -0.335 31.512 31.823 0.040 0.000 0.675 169 V HN 0.357 nan 8.190 nan 0.000 0.461 170 L N -0.139 120.912 121.223 -0.287 0.000 2.093 170 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 170 L C 2.681 179.382 176.870 -0.282 0.000 1.085 170 L CA 1.514 56.167 54.840 -0.312 0.000 0.755 170 L CB -0.673 41.285 42.059 -0.168 0.000 0.904 170 L HN 0.424 nan 8.230 nan 0.000 0.435 171 A N -0.498 122.099 122.820 -0.372 0.000 1.930 171 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 171 A C 2.351 179.618 177.584 -0.528 0.000 1.175 171 A CA 0.974 52.727 52.037 -0.474 0.000 0.627 171 A CB -0.300 18.292 19.000 -0.681 0.000 0.815 171 A HN 0.204 nan 8.150 nan 0.000 0.443 172 R N -1.229 118.936 120.500 -0.557 0.000 2.073 172 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 172 R C 2.095 178.233 176.300 -0.270 0.000 1.134 172 R CA 1.819 57.719 56.100 -0.334 0.000 0.952 172 R CB -1.177 28.988 30.300 -0.225 0.000 0.850 172 R HN 0.790 nan 8.270 nan 0.000 0.433 173 Y N 1.018 120.987 120.300 -0.551 0.000 2.181 173 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 173 Y C 2.136 177.849 175.900 -0.313 0.000 1.146 173 Y CA 1.390 59.138 58.100 -0.588 0.000 1.164 173 Y CB -0.506 37.209 38.460 -1.242 0.000 0.982 173 Y HN 0.037 nan 8.280 nan 0.000 0.515 174 A N -0.325 122.096 122.820 -0.664 0.000 1.902 174 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 174 A C 2.535 179.920 177.584 -0.331 0.000 1.181 174 A CA 1.950 53.621 52.037 -0.609 0.000 0.623 174 A CB -1.493 17.301 19.000 -0.342 0.000 0.818 174 A HN 0.560 nan 8.150 nan 0.000 0.443 175 S N -0.338 115.235 115.700 -0.212 0.000 2.356 175 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 175 S C 1.919 176.472 174.600 -0.078 0.000 1.032 175 S CA 1.540 59.691 58.200 -0.082 0.000 1.005 175 S CB -0.527 62.668 63.200 -0.008 0.000 0.867 175 S HN 0.482 nan 8.310 nan 0.000 0.449 176 I N 0.898 121.408 120.570 -0.100 0.000 2.226 176 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 176 I C 2.583 178.665 176.117 -0.059 0.000 1.100 176 I CA 0.889 62.158 61.300 -0.052 0.000 1.374 176 I CB -0.580 37.407 38.000 -0.020 0.000 1.057 176 I HN 0.424 nan 8.210 nan 0.000 0.413 177 C N 0.436 119.648 119.300 -0.145 0.000 2.413 177 C HA -0.189 4.271 4.460 -0.000 0.000 0.276 177 C C 2.846 177.803 174.990 -0.054 0.000 1.236 177 C CA 0.944 59.894 59.018 -0.113 0.000 1.735 177 C CB -1.105 26.475 27.740 -0.266 0.000 2.031 177 C HN 0.520 nan 8.230 nan 0.000 0.474 178 Q N -0.216 119.545 119.800 -0.065 0.000 2.226 178 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 178 Q C 2.169 178.172 176.000 0.004 0.000 0.975 178 Q CA 0.954 56.754 55.803 -0.006 0.000 0.866 178 Q CB -0.245 28.506 28.738 0.021 0.000 0.915 178 Q HN 0.671 nan 8.270 nan 0.000 0.440 179 Q N 0.270 120.068 119.800 -0.003 0.000 2.369 179 Q HA -0.050 4.289 4.340 -0.000 0.000 0.206 179 Q C 0.320 176.326 176.000 0.010 0.000 0.963 179 Q CA 0.936 56.742 55.803 0.004 0.000 0.894 179 Q CB 0.110 28.851 28.738 0.006 0.000 0.965 179 Q HN 0.412 nan 8.270 nan 0.000 0.475 180 N N -1.208 117.501 118.700 0.016 0.000 2.235 180 N HA 0.221 4.961 4.740 -0.000 0.000 0.231 180 N C 0.319 175.851 175.510 0.036 0.000 1.177 180 N CA 0.489 53.556 53.050 0.027 0.000 0.874 180 N CB 1.370 39.880 38.487 0.038 0.000 1.097 180 N HN 0.198 nan 8.380 nan 0.000 0.518 181 G N 0.590 109.410 108.800 0.033 0.000 2.153 181 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 181 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 181 G C -0.266 174.670 174.900 0.060 0.000 0.994 181 G CA -0.145 44.982 45.100 0.044 0.000 0.698 181 G HN 0.212 nan 8.290 nan 0.000 0.521 182 I N 0.973 121.577 120.570 0.057 0.000 2.354 182 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 182 I C 0.810 176.966 176.117 0.065 0.000 0.989 182 I CA -1.134 60.210 61.300 0.074 0.000 1.188 182 I CB 1.564 39.609 38.000 0.075 0.000 1.342 182 I HN -0.140 nan 8.210 nan 0.000 0.457 183 V N 9.486 129.468 119.914 0.114 0.000 2.439 183 V HA 0.163 4.283 4.120 -0.000 0.000 0.271 183 V C -1.873 174.279 176.094 0.096 0.000 1.040 183 V CA -1.098 61.256 62.300 0.091 0.000 1.002 183 V CB 0.843 32.721 31.823 0.092 0.000 1.000 183 V HN 0.572 nan 8.190 nan 0.000 0.477 184 P HA 0.360 nan 4.420 nan 0.000 0.292 184 P C -0.624 176.731 177.300 0.091 0.000 1.287 184 P CA -0.315 62.750 63.100 -0.058 0.000 0.800 184 P CB 1.263 32.667 31.700 -0.494 0.000 0.945 185 I N 3.788 124.523 120.570 0.275 0.000 2.297 185 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 185 I C 0.346 176.618 176.117 0.259 0.000 1.033 185 I CA -0.940 60.479 61.300 0.198 0.000 1.253 185 I CB 1.392 39.516 38.000 0.206 0.000 1.396 185 I HN 0.025 nan 8.210 nan 0.000 0.476 186 V N 6.809 126.805 119.914 0.136 0.000 2.405 186 V HA 0.098 4.218 4.120 -0.000 0.000 0.264 186 V C 0.445 176.567 176.094 0.046 0.000 1.048 186 V CA -0.188 62.173 62.300 0.103 0.000 0.966 186 V CB 0.737 32.535 31.823 -0.041 0.000 1.015 186 V HN 0.710 nan 8.190 nan 0.000 0.477 187 E N 8.189 128.435 120.200 0.076 0.000 2.256 187 E HA 0.345 4.695 4.350 -0.000 0.000 0.243 187 E C -2.576 174.053 176.600 0.048 0.000 0.925 187 E CA -1.895 54.538 56.400 0.056 0.000 0.748 187 E CB 1.702 31.448 29.700 0.076 0.000 1.206 187 E HN 0.467 nan 8.360 nan 0.000 0.428 188 P HA 0.182 nan 4.420 nan 0.000 0.220 188 P C -0.839 176.473 177.300 0.020 0.000 1.828 188 P CA -0.347 62.759 63.100 0.011 0.000 1.159 188 P CB 0.232 31.917 31.700 -0.026 0.000 1.758 189 E N 3.581 123.801 120.200 0.033 0.000 2.290 189 E HA 0.213 4.563 4.350 -0.000 0.000 0.277 189 E C -0.664 175.953 176.600 0.028 0.000 1.035 189 E CA -0.493 55.930 56.400 0.038 0.000 0.873 189 E CB 0.414 30.141 29.700 0.045 0.000 1.029 189 E HN 0.360 nan 8.360 nan 0.000 0.419 190 I N 6.419 127.005 120.570 0.027 0.000 2.307 190 I HA 0.153 4.323 4.170 -0.000 0.000 0.289 190 I C 0.099 176.227 176.117 0.018 0.000 1.021 190 I CA -0.690 60.617 61.300 0.010 0.000 1.224 190 I CB 0.829 38.828 38.000 -0.003 0.000 1.376 190 I HN 0.497 nan 8.210 nan 0.000 0.470 191 L N 8.548 129.783 121.223 0.020 0.000 2.483 191 L HA 0.103 4.443 4.340 -0.000 0.000 0.276 191 L C -1.125 175.768 176.870 0.037 0.000 1.213 191 L CA -0.923 53.939 54.840 0.036 0.000 0.843 191 L CB 0.208 42.295 42.059 0.046 0.000 1.107 191 L HN 0.465 nan 8.230 nan 0.000 0.487 192 P HA 0.037 nan 4.420 nan 0.000 0.255 192 P C -0.413 176.835 177.300 -0.088 0.000 1.248 192 P CA -0.109 62.920 63.100 -0.118 0.000 0.807 192 P CB 0.186 31.624 31.700 -0.436 0.000 1.150 193 D N 1.225 121.680 120.400 0.092 0.000 2.455 193 D HA 0.378 5.018 4.640 -0.000 0.000 0.241 193 D C 1.390 177.807 176.300 0.194 0.000 1.138 193 D CA 1.457 55.550 54.000 0.155 0.000 0.877 193 D CB 0.281 41.160 40.800 0.133 0.000 1.187 193 D HN 0.235 nan 8.370 nan 0.000 0.451 194 G N 1.777 110.651 108.800 0.123 0.000 2.371 194 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.663 194 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.663 194 G C -0.368 174.514 174.900 -0.031 0.000 1.311 194 G CA -0.165 45.011 45.100 0.127 0.000 0.985 194 G HN 0.486 nan 8.290 nan 0.000 0.566 195 D N -0.710 119.691 120.400 0.001 0.000 2.402 195 D HA 0.054 4.694 4.640 -0.000 0.000 0.216 195 D C 0.923 177.173 176.300 -0.083 0.000 1.128 195 D CA 0.205 54.167 54.000 -0.062 0.000 0.833 195 D CB -0.589 40.208 40.800 -0.005 0.000 0.971 195 D HN 0.839 nan 8.370 nan 0.000 0.503 196 H N 0.669 119.742 119.070 0.005 0.000 2.836 196 H HA 0.224 4.780 4.556 -0.000 0.000 0.368 196 H C -0.056 175.282 175.328 0.016 0.000 1.164 196 H CA -0.063 55.988 56.048 0.006 0.000 1.425 196 H CB 0.514 30.274 29.762 -0.004 0.000 1.414 196 H HN 0.027 nan 8.280 nan 0.000 0.614 197 D N 1.277 121.736 120.400 0.098 0.000 2.506 197 D HA 0.015 4.654 4.640 -0.000 0.000 0.272 197 D C 1.412 177.725 176.300 0.021 0.000 1.214 197 D CA -0.857 53.191 54.000 0.081 0.000 1.067 197 D CB 0.760 41.659 40.800 0.164 0.000 1.117 197 D HN 0.432 nan 8.370 nan 0.000 0.578 198 L N -0.099 121.021 121.223 -0.171 0.000 2.017 198 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 198 L C 2.234 179.058 176.870 -0.078 0.000 1.073 198 L CA 2.122 56.766 54.840 -0.326 0.000 0.745 198 L CB -0.914 40.618 42.059 -0.878 0.000 0.894 198 L HN 0.642 nan 8.230 nan 0.000 0.432 199 K N -0.822 119.567 120.400 -0.019 0.000 2.209 199 K HA -0.253 4.067 4.320 -0.000 0.000 0.204 199 K C 2.271 178.917 176.600 0.077 0.000 1.048 199 K CA 1.708 58.012 56.287 0.028 0.000 0.940 199 K CB -0.534 31.970 32.500 0.007 0.000 0.729 199 K HN 0.318 nan 8.250 nan 0.000 0.451 200 R N 0.828 121.377 120.500 0.082 0.000 2.090 200 R HA -0.072 4.268 4.340 -0.000 0.000 0.228 200 R C 2.389 178.754 176.300 0.109 0.000 1.110 200 R CA 1.334 57.493 56.100 0.098 0.000 0.973 200 R CB -0.498 29.859 30.300 0.095 0.000 0.869 200 R HN 0.411 nan 8.270 nan 0.000 0.440 201 C N 0.538 119.906 119.300 0.113 0.000 2.440 201 C HA -0.044 4.416 4.460 -0.000 0.000 0.278 201 C C 2.702 177.734 174.990 0.069 0.000 1.295 201 C CA 1.092 60.152 59.018 0.069 0.000 1.738 201 C CB -0.729 27.071 27.740 0.100 0.000 1.987 201 C HN 0.635 nan 8.230 nan 0.000 0.492 202 Q N -1.356 118.499 119.800 0.090 0.000 2.084 202 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 202 Q C 2.073 178.147 176.000 0.123 0.000 0.978 202 Q CA 2.140 58.006 55.803 0.104 0.000 0.844 202 Q CB -0.480 28.337 28.738 0.132 0.000 0.898 202 Q HN 0.863 nan 8.270 nan 0.000 0.426 203 Y N 0.240 120.556 120.300 0.027 0.000 2.114 203 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 203 Y C 2.025 177.933 175.900 0.014 0.000 1.143 203 Y CA 1.706 59.820 58.100 0.024 0.000 1.135 203 Y CB -0.343 38.127 38.460 0.017 0.000 0.980 203 Y HN -0.063 nan 8.280 nan 0.000 0.499 204 V N -0.535 119.427 119.914 0.079 0.000 2.407 204 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 204 V C 2.252 178.308 176.094 -0.064 0.000 1.055 204 V CA 2.381 64.666 62.300 -0.025 0.000 1.049 204 V CB -1.106 30.720 31.823 0.004 0.000 0.662 204 V HN 0.484 nan 8.190 nan 0.000 0.455 205 T N -0.478 114.062 114.554 -0.023 0.000 2.746 205 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 205 T C 1.820 176.502 174.700 -0.030 0.000 1.039 205 T CA 1.682 63.775 62.100 -0.011 0.000 1.142 205 T CB -0.210 68.673 68.868 0.024 0.000 0.866 205 T HN 0.589 nan 8.240 nan 0.000 0.444 206 E N 0.580 120.748 120.200 -0.054 0.000 2.051 206 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 206 E C 2.415 178.952 176.600 -0.105 0.000 0.991 206 E CA 0.813 57.174 56.400 -0.065 0.000 0.799 206 E CB 0.034 29.689 29.700 -0.076 0.000 0.748 206 E HN 0.206 nan 8.360 nan 0.000 0.449 207 K N 0.451 120.729 120.400 -0.204 0.000 2.097 207 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 207 K C 2.203 178.750 176.600 -0.089 0.000 1.049 207 K CA 0.668 56.844 56.287 -0.185 0.000 0.933 207 K CB -0.597 31.736 32.500 -0.279 0.000 0.717 207 K HN 0.068 nan 8.250 nan 0.000 0.442 208 V N 1.872 121.743 119.914 -0.071 0.000 2.307 208 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 208 V C 2.448 178.525 176.094 -0.028 0.000 1.045 208 V CA 1.388 63.662 62.300 -0.042 0.000 1.024 208 V CB -0.454 31.349 31.823 -0.033 0.000 0.651 208 V HN 0.168 nan 8.190 nan 0.000 0.449 209 L N 0.095 121.316 121.223 -0.003 0.000 2.083 209 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 209 L C 2.713 179.654 176.870 0.119 0.000 1.083 209 L CA 1.425 56.299 54.840 0.058 0.000 0.752 209 L CB -0.804 41.314 42.059 0.098 0.000 0.899 209 L HN 0.370 nan 8.230 nan 0.000 0.433 210 A N 0.136 122.995 122.820 0.065 0.000 1.933 210 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 210 A C 2.531 180.146 177.584 0.052 0.000 1.175 210 A CA 1.715 53.795 52.037 0.071 0.000 0.628 210 A CB -0.577 18.433 19.000 0.018 0.000 0.814 210 A HN 0.398 nan 8.150 nan 0.000 0.444 211 A N -0.684 122.139 122.820 0.006 0.000 1.930 211 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 211 A C 2.216 179.775 177.584 -0.042 0.000 1.175 211 A CA 1.568 53.598 52.037 -0.012 0.000 0.627 211 A CB -0.825 18.161 19.000 -0.023 0.000 0.815 211 A HN 0.339 nan 8.150 nan 0.000 0.443 212 V N -1.371 118.487 119.914 -0.093 0.000 2.295 212 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 212 V C 2.367 178.268 176.094 -0.321 0.000 1.049 212 V CA 2.046 64.206 62.300 -0.234 0.000 1.024 212 V CB -1.004 30.611 31.823 -0.347 0.000 0.648 212 V HN 0.666 nan 8.190 nan 0.000 0.447 213 Y N 0.176 120.460 120.300 -0.028 0.000 2.373 213 Y HA -0.133 4.417 4.550 -0.000 0.000 0.293 213 Y C 2.386 178.283 175.900 -0.006 0.000 1.129 213 Y CA 1.546 59.634 58.100 -0.020 0.000 1.226 213 Y CB -0.329 38.119 38.460 -0.020 0.000 1.000 213 Y HN 0.166 nan 8.280 nan 0.000 0.549 214 K N 0.806 121.259 120.400 0.088 0.000 2.057 214 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 214 K C 2.149 178.772 176.600 0.037 0.000 1.050 214 K CA 1.377 57.701 56.287 0.061 0.000 0.935 214 K CB -0.613 31.913 32.500 0.042 0.000 0.715 214 K HN 0.143 nan 8.250 nan 0.000 0.439 215 A N 0.793 123.620 122.820 0.012 0.000 1.902 215 A HA -0.068 4.251 4.320 -0.000 0.000 0.217 215 A C 2.223 179.843 177.584 0.059 0.000 1.181 215 A CA 1.488 53.551 52.037 0.043 0.000 0.623 215 A CB -0.671 18.319 19.000 -0.017 0.000 0.818 215 A HN 0.314 nan 8.150 nan 0.000 0.443 216 L N -0.584 120.622 121.223 -0.029 0.000 2.083 216 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 216 L C 2.928 179.828 176.870 0.050 0.000 1.083 216 L CA 1.558 56.386 54.840 -0.019 0.000 0.752 216 L CB -0.504 41.516 42.059 -0.064 0.000 0.899 216 L HN 0.545 nan 8.230 nan 0.000 0.433 217 S N -0.194 115.542 115.700 0.061 0.000 2.368 217 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 217 S C 1.614 176.198 174.600 -0.027 0.000 1.029 217 S CA 1.483 59.717 58.200 0.058 0.000 0.988 217 S CB -0.167 63.075 63.200 0.071 0.000 0.838 217 S HN 0.385 nan 8.310 nan 0.000 0.462 218 D N 0.538 120.907 120.400 -0.053 0.000 2.178 218 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 218 D C 1.376 177.388 176.300 -0.481 0.000 0.980 218 D CA 1.085 54.967 54.000 -0.197 0.000 0.842 218 D CB -0.475 40.249 40.800 -0.126 0.000 0.948 218 D HN 0.611 nan 8.370 nan 0.000 0.472 219 H N -0.641 118.245 119.070 -0.306 0.000 2.526 219 H HA 0.068 4.624 4.556 -0.000 0.000 0.274 219 H C -0.140 175.049 175.328 -0.232 0.000 0.999 219 H CA 0.182 56.048 56.048 -0.302 0.000 1.157 219 H CB -0.004 29.672 29.762 -0.143 0.000 1.407 219 H HN 0.405 nan 8.280 nan 0.000 0.568 220 H N -0.635 118.495 119.070 0.100 0.000 2.826 220 H HA -0.124 4.432 4.556 -0.001 0.000 0.306 220 H C -0.120 175.266 175.328 0.097 0.000 1.235 220 H CA -0.115 55.984 56.048 0.084 0.000 1.150 220 H CB -1.537 28.263 29.762 0.065 0.000 1.409 220 H HN 0.206 nan 8.280 nan 0.000 0.420 221 I N 0.826 121.493 120.570 0.161 0.000 2.529 221 I HA -0.027 4.143 4.170 -0.000 0.000 0.284 221 I C 0.950 177.178 176.117 0.185 0.000 1.082 221 I CA -0.299 61.079 61.300 0.131 0.000 1.406 221 I CB -0.139 37.890 38.000 0.048 0.000 1.405 221 I HN 0.209 nan 8.210 nan 0.000 0.548 222 Y N 6.423 126.749 120.300 0.043 0.000 2.600 222 Y HA 0.242 4.792 4.550 -0.001 0.000 0.351 222 Y C 0.845 176.771 175.900 0.044 0.000 1.042 222 Y CA -0.278 57.849 58.100 0.044 0.000 1.333 222 Y CB 0.405 38.885 38.460 0.032 0.000 1.172 222 Y HN 0.497 nan 8.280 nan 0.000 0.517 223 L N 3.070 124.199 121.223 -0.156 0.000 2.079 223 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 223 L C 1.642 178.317 176.870 -0.326 0.000 1.081 223 L CA 1.520 56.266 54.840 -0.156 0.000 0.752 223 L CB -0.204 41.832 42.059 -0.039 0.000 0.896 223 L HN 0.501 nan 8.230 nan 0.000 0.433 224 E N 0.317 120.128 120.200 -0.648 0.000 2.265 224 E HA -0.122 4.227 4.350 -0.000 0.000 0.196 224 E C 1.736 178.074 176.600 -0.437 0.000 0.996 224 E CA 1.035 57.114 56.400 -0.535 0.000 0.832 224 E CB -0.231 29.128 29.700 -0.570 0.000 0.756 224 E HN 0.440 nan 8.360 nan 0.000 0.491 225 G N 0.476 108.941 108.800 -0.558 0.000 3.702 225 G HA2 0.143 4.103 3.960 -0.000 0.000 0.288 225 G HA3 0.143 4.103 3.960 -0.000 0.000 0.288 225 G C -0.058 174.809 174.900 -0.055 0.000 1.193 225 G CA 0.279 45.328 45.100 -0.086 0.000 0.952 225 G HN 0.218 nan 8.290 nan 0.000 0.544 226 T N -2.396 112.091 114.554 -0.113 0.000 2.841 226 T HA 0.761 5.111 4.350 -0.000 0.000 0.296 226 T C -0.871 173.770 174.700 -0.098 0.000 1.166 226 T CA -0.833 61.222 62.100 -0.076 0.000 1.007 226 T CB 2.252 71.088 68.868 -0.053 0.000 1.253 226 T HN -0.049 nan 8.240 nan 0.000 0.511 227 L N 0.708 121.882 121.223 -0.081 0.000 2.350 227 L HA 0.755 5.095 4.340 -0.000 0.000 0.260 227 L C -1.421 175.396 176.870 -0.087 0.000 1.015 227 L CA -1.367 53.402 54.840 -0.119 0.000 0.821 227 L CB 2.234 44.200 42.059 -0.156 0.000 1.370 227 L HN 0.643 nan 8.230 nan 0.000 0.416 228 L N 2.162 123.301 121.223 -0.140 0.000 2.341 228 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 228 L C -0.590 176.171 176.870 -0.182 0.000 1.005 228 L CA -0.149 54.612 54.840 -0.132 0.000 0.818 228 L CB 1.390 43.362 42.059 -0.145 0.000 1.259 228 L HN 0.519 nan 8.230 nan 0.000 0.418 229 K N 7.222 127.560 120.400 -0.104 0.000 2.540 229 K HA 0.541 4.861 4.320 -0.000 0.000 0.218 229 K C -2.764 173.817 176.600 -0.031 0.000 1.017 229 K CA -1.541 54.699 56.287 -0.078 0.000 1.029 229 K CB 0.956 33.458 32.500 0.003 0.000 1.348 229 K HN 0.409 nan 8.250 nan 0.000 0.508 230 P HA 0.192 nan 4.420 nan 0.000 0.287 230 P C -1.198 176.218 177.300 0.194 0.000 1.292 230 P CA -0.736 62.390 63.100 0.043 0.000 0.879 230 P CB 1.020 32.721 31.700 0.001 0.000 1.214 231 N N 0.925 119.726 118.700 0.169 0.000 2.467 231 N HA 0.165 4.905 4.740 -0.000 0.000 0.262 231 N C 0.153 175.801 175.510 0.230 0.000 1.234 231 N CA -0.263 52.895 53.050 0.181 0.000 0.952 231 N CB 0.388 38.932 38.487 0.096 0.000 1.158 231 N HN 0.402 nan 8.380 nan 0.000 0.463 232 M N 0.499 120.179 119.600 0.135 0.000 2.228 232 M HA 0.136 4.616 4.480 -0.000 0.000 0.326 232 M C -0.148 176.154 176.300 0.003 0.000 1.122 232 M CA -0.700 54.582 55.300 -0.031 0.000 1.161 232 M CB 1.088 33.565 32.600 -0.206 0.000 1.437 232 M HN 0.223 nan 8.290 nan 0.000 0.465 233 V N 1.919 121.825 119.914 -0.013 0.000 2.389 233 V HA 0.335 4.455 4.120 -0.000 0.000 0.264 233 V C 0.316 176.379 176.094 -0.052 0.000 1.049 233 V CA -0.136 62.163 62.300 -0.003 0.000 0.932 233 V CB 0.168 32.005 31.823 0.024 0.000 1.011 233 V HN 1.003 nan 8.190 nan 0.000 0.475 234 T N 4.220 118.736 114.554 -0.062 0.000 2.841 234 T HA 0.663 5.013 4.350 -0.000 0.000 0.296 234 T C -3.109 171.504 174.700 -0.144 0.000 1.166 234 T CA -1.987 60.039 62.100 -0.124 0.000 1.007 234 T CB 2.676 71.484 68.868 -0.099 0.000 1.253 234 T HN 0.373 nan 8.240 nan 0.000 0.511 235 P HA 0.375 nan 4.420 nan 0.000 0.276 235 P C 0.549 177.656 177.300 -0.323 0.000 1.252 235 P CA -0.099 62.860 63.100 -0.234 0.000 0.802 235 P CB 0.321 31.932 31.700 -0.148 0.000 1.035 236 G N 0.180 108.564 108.800 -0.694 0.000 2.664 236 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.242 236 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.242 236 G C 0.986 175.696 174.900 -0.318 0.000 1.225 236 G CA -0.126 44.523 45.100 -0.752 0.000 0.849 236 G HN 0.572 nan 8.290 nan 0.000 0.581 237 H N 1.132 120.130 119.070 -0.120 0.000 2.421 237 H HA -0.074 4.482 4.556 -0.000 0.000 0.298 237 H C 2.480 177.775 175.328 -0.056 0.000 1.087 237 H CA 1.437 57.449 56.048 -0.060 0.000 1.330 237 H CB -0.035 29.711 29.762 -0.027 0.000 1.388 237 H HN 0.480 nan 8.280 nan 0.000 0.526 238 A N 0.179 123.025 122.820 0.043 0.000 2.345 238 A HA 0.093 4.412 4.320 -0.000 0.000 0.225 238 A C 1.010 178.584 177.584 -0.017 0.000 1.243 238 A CA -0.278 51.768 52.037 0.016 0.000 0.875 238 A CB -0.437 18.574 19.000 0.018 0.000 0.929 238 A HN 0.366 nan 8.150 nan 0.000 0.502 239 C N 1.596 120.866 119.300 -0.050 0.000 2.648 239 C HA 0.339 4.799 4.460 -0.000 0.000 0.419 239 C C 2.172 177.164 174.990 0.002 0.000 1.352 239 C CA 0.769 59.766 59.018 -0.034 0.000 1.816 239 C CB -0.269 27.445 27.740 -0.044 0.000 2.598 239 C HN 0.645 nan 8.230 nan 0.000 0.598 240 T N 1.892 116.445 114.554 -0.001 0.000 3.081 240 T HA 0.028 4.378 4.350 -0.000 0.000 0.255 240 T C 0.597 175.277 174.700 -0.032 0.000 1.113 240 T CA 0.442 62.535 62.100 -0.012 0.000 1.082 240 T CB -0.120 68.738 68.868 -0.017 0.000 0.939 240 T HN 0.862 nan 8.240 nan 0.000 0.506 241 Q N 1.452 121.233 119.800 -0.032 0.000 2.288 241 Q HA 0.272 4.612 4.340 -0.000 0.000 0.254 241 Q C -0.751 175.134 176.000 -0.191 0.000 0.932 241 Q CA -0.672 55.045 55.803 -0.143 0.000 0.902 241 Q CB 0.607 29.236 28.738 -0.181 0.000 1.203 241 Q HN 0.083 nan 8.270 nan 0.000 0.415 242 K N 3.099 123.315 120.400 -0.306 0.000 2.123 242 K HA 0.362 4.682 4.320 -0.000 0.000 0.259 242 K C -1.233 175.101 176.600 -0.444 0.000 0.960 242 K CA -0.353 55.801 56.287 -0.222 0.000 0.872 242 K CB 1.085 33.506 32.500 -0.131 0.000 1.079 242 K HN 0.515 nan 8.250 nan 0.000 0.440 243 Y N -0.940 119.325 120.300 -0.059 0.000 2.553 243 Y HA 0.205 4.755 4.550 -0.000 0.000 0.347 243 Y C 0.674 176.513 175.900 -0.102 0.000 1.019 243 Y CA -0.899 57.169 58.100 -0.053 0.000 1.032 243 Y CB 1.885 40.325 38.460 -0.033 0.000 1.284 243 Y HN 0.616 nan 8.280 nan 0.000 0.466 244 S N -1.122 114.631 115.700 0.088 0.000 2.669 244 S HA 0.215 4.685 4.470 -0.000 0.000 0.270 244 S C 0.270 174.848 174.600 -0.038 0.000 1.225 244 S CA -0.416 57.774 58.200 -0.016 0.000 0.991 244 S CB 0.660 63.891 63.200 0.052 0.000 0.987 244 S HN 0.804 nan 8.310 nan 0.000 0.552 245 H N 0.269 119.380 119.070 0.069 0.000 2.457 245 H HA 0.026 4.582 4.556 -0.000 0.000 0.294 245 H C 1.630 176.980 175.328 0.038 0.000 1.064 245 H CA 1.728 57.804 56.048 0.046 0.000 1.330 245 H CB -0.057 29.727 29.762 0.036 0.000 1.395 245 H HN 0.650 nan 8.280 nan 0.000 0.541 246 E N 0.599 120.889 120.200 0.149 0.000 2.150 246 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 246 E C 1.828 178.473 176.600 0.076 0.000 0.985 246 E CA 0.936 57.392 56.400 0.093 0.000 0.814 246 E CB 0.068 29.817 29.700 0.082 0.000 0.752 246 E HN 0.585 nan 8.360 nan 0.000 0.466 247 E N -0.002 120.277 120.200 0.131 0.000 2.076 247 E HA -0.058 4.291 4.350 -0.000 0.000 0.190 247 E C 2.054 178.738 176.600 0.140 0.000 0.979 247 E CA 0.558 57.089 56.400 0.219 0.000 0.807 247 E CB -0.058 29.838 29.700 0.328 0.000 0.761 247 E HN 0.244 nan 8.360 nan 0.000 0.454 248 I N 1.326 121.937 120.570 0.068 0.000 2.226 248 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 248 I C 2.541 178.648 176.117 -0.017 0.000 1.100 248 I CA 0.934 62.234 61.300 -0.000 0.000 1.374 248 I CB -0.274 37.719 38.000 -0.012 0.000 1.057 248 I HN 0.092 nan 8.210 nan 0.000 0.413 249 A N 0.325 123.141 122.820 -0.008 0.000 1.877 249 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 249 A C 2.271 179.808 177.584 -0.078 0.000 1.186 249 A CA 1.939 53.955 52.037 -0.036 0.000 0.620 249 A CB -0.612 18.384 19.000 -0.005 0.000 0.822 249 A HN 0.373 nan 8.150 nan 0.000 0.443 250 M N 0.276 119.782 119.600 -0.157 0.000 2.159 250 M HA -0.028 4.451 4.480 -0.000 0.000 0.263 250 M C 2.095 178.156 176.300 -0.398 0.000 1.063 250 M CA 1.708 56.779 55.300 -0.383 0.000 1.110 250 M CB -0.639 31.519 32.600 -0.738 0.000 1.374 250 M HN 0.376 nan 8.290 nan 0.000 0.411 251 A N -1.393 121.317 122.820 -0.183 0.000 1.898 251 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 251 A C 2.183 179.793 177.584 0.043 0.000 1.181 251 A CA 2.143 54.228 52.037 0.080 0.000 0.620 251 A CB -1.296 17.828 19.000 0.207 0.000 0.819 251 A HN 0.547 nan 8.150 nan 0.000 0.442 252 T N -0.244 114.314 114.554 0.007 0.000 2.674 252 T HA -0.119 4.231 4.350 -0.000 0.000 0.265 252 T C 1.896 176.647 174.700 0.086 0.000 1.039 252 T CA 1.702 63.823 62.100 0.035 0.000 1.150 252 T CB -0.479 68.362 68.868 -0.046 0.000 0.864 252 T HN 0.137 nan 8.240 nan 0.000 0.427 253 V N 1.595 121.551 119.914 0.070 0.000 2.407 253 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 253 V C 2.775 178.942 176.094 0.122 0.000 1.055 253 V CA 1.932 64.312 62.300 0.134 0.000 1.049 253 V CB -1.159 30.723 31.823 0.097 0.000 0.662 253 V HN 0.541 nan 8.190 nan 0.000 0.455 254 T N 0.397 114.978 114.554 0.045 0.000 2.746 254 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 254 T C 2.094 176.853 174.700 0.098 0.000 1.039 254 T CA 1.608 63.743 62.100 0.058 0.000 1.142 254 T CB -0.402 68.484 68.868 0.031 0.000 0.866 254 T HN 0.573 nan 8.240 nan 0.000 0.444 255 A N 1.264 124.140 122.820 0.093 0.000 1.902 255 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 255 A C 2.301 179.927 177.584 0.070 0.000 1.181 255 A CA 1.252 53.338 52.037 0.082 0.000 0.623 255 A CB -0.850 18.194 19.000 0.074 0.000 0.818 255 A HN 0.478 nan 8.150 nan 0.000 0.443 256 L N -1.339 119.925 121.223 0.069 0.000 2.056 256 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 256 L C 2.807 179.780 176.870 0.172 0.000 1.078 256 L CA 1.403 56.229 54.840 -0.024 0.000 0.749 256 L CB -0.484 41.448 42.059 -0.211 0.000 0.901 256 L HN 0.327 nan 8.230 nan 0.000 0.433 257 R N -0.003 120.698 120.500 0.334 0.000 2.152 257 R HA -0.117 4.222 4.340 -0.000 0.000 0.232 257 R C 2.115 178.525 176.300 0.183 0.000 1.117 257 R CA 1.090 57.394 56.100 0.339 0.000 0.981 257 R CB -0.132 30.287 30.300 0.197 0.000 0.870 257 R HN 0.346 nan 8.270 nan 0.000 0.451 258 R N -0.710 119.865 120.500 0.125 0.000 2.310 258 R HA 0.025 4.365 4.340 -0.000 0.000 0.202 258 R C 1.163 177.498 176.300 0.058 0.000 0.933 258 R CA 1.292 57.440 56.100 0.081 0.000 1.054 258 R CB 0.548 30.891 30.300 0.072 0.000 0.985 258 R HN 0.311 nan 8.270 nan 0.000 0.489 259 T N -5.094 109.490 114.554 0.050 0.000 3.100 259 T HA 0.151 4.501 4.350 -0.000 0.000 0.255 259 T C 0.372 175.012 174.700 -0.100 0.000 0.893 259 T CA -0.299 61.810 62.100 0.015 0.000 0.882 259 T CB 0.335 69.229 68.868 0.044 0.000 1.266 259 T HN -0.170 nan 8.240 nan 0.000 0.528 260 V N 4.337 124.167 119.914 -0.141 0.000 2.368 260 V HA 0.427 4.547 4.120 -0.000 0.000 0.266 260 V C -2.545 173.486 176.094 -0.104 0.000 1.045 260 V CA -2.036 60.012 62.300 -0.421 0.000 0.899 260 V CB 0.692 32.157 31.823 -0.595 0.000 1.006 260 V HN 0.220 nan 8.190 nan 0.000 0.470 261 P HA 0.140 nan 4.420 nan 0.000 0.266 261 P C -2.026 175.351 177.300 0.128 0.000 1.195 261 P CA -1.045 62.007 63.100 -0.080 0.000 0.768 261 P CB 0.191 31.792 31.700 -0.165 0.000 0.838 262 P HA -0.220 nan 4.420 nan 0.000 0.218 262 P C 1.140 178.463 177.300 0.039 0.000 1.146 262 P CA 1.685 64.770 63.100 -0.025 0.000 0.813 262 P CB -0.273 31.353 31.700 -0.123 0.000 0.778 263 A N -0.783 122.048 122.820 0.019 0.000 2.070 263 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 263 A C 1.088 178.665 177.584 -0.013 0.000 1.159 263 A CA 0.693 52.724 52.037 -0.009 0.000 0.656 263 A CB -1.302 17.677 19.000 -0.033 0.000 0.800 263 A HN 0.044 nan 8.150 nan 0.000 0.453 264 V N 1.292 121.227 119.914 0.035 0.000 2.493 264 V HA -0.025 4.095 4.120 -0.000 0.000 0.292 264 V C 1.669 177.775 176.094 0.019 0.000 1.016 264 V CA 0.961 63.258 62.300 -0.004 0.000 1.097 264 V CB 0.570 32.346 31.823 -0.078 0.000 0.947 264 V HN 0.560 nan 8.190 nan 0.000 0.479 265 T N 3.709 118.195 114.554 -0.114 0.000 2.788 265 T HA 0.108 4.458 4.350 -0.000 0.000 0.268 265 T C 0.733 175.329 174.700 -0.173 0.000 1.044 265 T CA 1.394 63.358 62.100 -0.228 0.000 1.139 265 T CB -0.005 68.599 68.868 -0.441 0.000 0.867 265 T HN 0.977 nan 8.240 nan 0.000 0.454 266 G N -0.504 108.203 108.800 -0.154 0.000 2.632 266 G HA2 0.503 4.463 3.960 -0.000 0.000 0.292 266 G HA3 0.503 4.463 3.960 -0.000 0.000 0.292 266 G C -2.040 172.713 174.900 -0.244 0.000 1.465 266 G CA -0.667 44.341 45.100 -0.154 0.000 0.824 266 G HN 0.063 nan 8.290 nan 0.000 0.509 267 V N 1.187 120.921 119.914 -0.300 0.000 2.409 267 V HA 0.646 4.766 4.120 -0.000 0.000 0.291 267 V C 0.160 175.955 176.094 -0.498 0.000 1.020 267 V CA -0.418 61.585 62.300 -0.495 0.000 0.848 267 V CB 1.506 32.891 31.823 -0.730 0.000 0.990 267 V HN 1.081 nan 8.190 nan 0.000 0.430 268 T N 1.838 116.137 114.554 -0.426 0.000 2.963 268 T HA 0.582 4.932 4.350 -0.000 0.000 0.343 268 T C -0.498 174.084 174.700 -0.197 0.000 1.146 268 T CA -0.399 61.524 62.100 -0.295 0.000 1.016 268 T CB -0.190 68.539 68.868 -0.232 0.000 1.046 268 T HN 0.130 nan 8.240 nan 0.000 0.496 269 F N 3.533 123.492 119.950 0.015 0.000 2.572 269 F HA 0.352 4.879 4.527 -0.000 0.000 0.370 269 F C 0.835 176.786 175.800 0.251 0.000 1.103 269 F CA -1.183 56.888 58.000 0.119 0.000 1.286 269 F CB 0.247 39.349 39.000 0.169 0.000 1.105 269 F HN 0.570 nan 8.300 nan 0.000 0.583 270 L N 0.709 122.182 121.223 0.417 0.000 2.421 270 L HA 0.529 4.869 4.340 -0.000 0.000 0.263 270 L C 0.783 177.848 176.870 0.325 0.000 1.122 270 L CA -0.144 54.905 54.840 0.348 0.000 0.804 270 L CB 0.954 43.135 42.059 0.205 0.000 1.150 270 L HN 0.579 nan 8.230 nan 0.000 0.457 271 S N -0.782 115.011 115.700 0.154 0.000 2.524 271 S HA 0.463 4.933 4.470 -0.000 0.000 0.215 271 S C 1.168 175.755 174.600 -0.022 0.000 0.986 271 S CA 0.001 58.154 58.200 -0.079 0.000 0.911 271 S CB -0.667 62.200 63.200 -0.555 0.000 0.805 271 S HN 1.606 nan 8.310 nan 0.000 0.501 272 G N 1.883 110.707 108.800 0.041 0.000 2.629 272 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.313 272 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.313 272 G C 0.802 175.735 174.900 0.054 0.000 1.217 272 G CA 0.155 45.293 45.100 0.063 0.000 0.994 272 G HN 1.335 nan 8.290 nan 0.000 0.549 273 G N 0.318 109.186 108.800 0.114 0.000 3.189 273 G HA2 0.439 4.399 3.960 -0.000 0.000 0.225 273 G HA3 0.439 4.399 3.960 -0.000 0.000 0.225 273 G C 0.681 175.599 174.900 0.030 0.000 1.159 273 G CA 0.865 46.004 45.100 0.065 0.000 0.763 273 G HN 0.761 nan 8.290 nan 0.000 0.549 274 Q N 1.258 121.071 119.800 0.021 0.000 2.395 274 Q HA 0.295 4.635 4.340 -0.000 0.000 0.271 274 Q C 0.724 176.689 176.000 -0.059 0.000 1.026 274 Q CA -0.086 55.709 55.803 -0.014 0.000 0.900 274 Q CB 0.913 29.620 28.738 -0.051 0.000 1.266 274 Q HN 0.398 nan 8.270 nan 0.000 0.430 275 S N 1.028 116.707 115.700 -0.037 0.000 2.624 275 S HA 0.042 4.512 4.470 -0.000 0.000 0.263 275 S C 0.710 175.267 174.600 -0.072 0.000 1.287 275 S CA -0.587 57.589 58.200 -0.040 0.000 0.990 275 S CB 0.862 64.056 63.200 -0.010 0.000 0.950 275 S HN 0.670 nan 8.310 nan 0.000 0.561 276 E N 0.500 120.665 120.200 -0.058 0.000 2.058 276 E HA -0.224 4.125 4.350 -0.000 0.000 0.194 276 E C 1.897 178.458 176.600 -0.066 0.000 0.997 276 E CA 1.599 57.955 56.400 -0.073 0.000 0.801 276 E CB -0.204 29.478 29.700 -0.030 0.000 0.746 276 E HN 0.808 nan 8.360 nan 0.000 0.450 277 E N 1.101 121.290 120.200 -0.017 0.000 2.072 277 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 277 E C 1.887 178.498 176.600 0.018 0.000 0.985 277 E CA 1.406 57.819 56.400 0.022 0.000 0.801 277 E CB -0.023 29.707 29.700 0.051 0.000 0.750 277 E HN 0.278 nan 8.360 nan 0.000 0.452 278 E N -0.380 119.830 120.200 0.017 0.000 2.058 278 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 278 E C 1.932 178.538 176.600 0.010 0.000 0.997 278 E CA 1.294 57.724 56.400 0.050 0.000 0.801 278 E CB -0.289 29.450 29.700 0.064 0.000 0.746 278 E HN 0.306 nan 8.360 nan 0.000 0.450 279 A N 0.310 123.090 122.820 -0.067 0.000 1.933 279 A HA -0.162 4.157 4.320 -0.000 0.000 0.218 279 A C 2.348 179.945 177.584 0.021 0.000 1.175 279 A CA 1.854 53.822 52.037 -0.116 0.000 0.628 279 A CB -0.466 18.243 19.000 -0.484 0.000 0.814 279 A HN 0.298 nan 8.150 nan 0.000 0.444 280 S N -0.324 115.360 115.700 -0.027 0.000 2.371 280 S HA -0.019 4.450 4.470 -0.000 0.000 0.224 280 S C 1.783 176.386 174.600 0.005 0.000 1.029 280 S CA 1.237 59.382 58.200 -0.093 0.000 0.978 280 S CB -0.411 62.565 63.200 -0.374 0.000 0.833 280 S HN 0.556 nan 8.310 nan 0.000 0.466 281 I N 2.156 122.747 120.570 0.034 0.000 2.315 281 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 281 I C 2.104 178.181 176.117 -0.065 0.000 1.117 281 I CA 0.832 62.110 61.300 -0.038 0.000 1.404 281 I CB -0.400 37.411 38.000 -0.315 0.000 1.071 281 I HN 0.226 nan 8.210 nan 0.000 0.419 282 N N 0.793 119.492 118.700 -0.002 0.000 2.142 282 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 282 N C 1.833 177.342 175.510 -0.002 0.000 1.023 282 N CA 1.091 54.166 53.050 0.042 0.000 0.852 282 N CB -0.365 38.153 38.487 0.051 0.000 0.998 282 N HN 0.205 nan 8.380 nan 0.000 0.424 283 L N 1.606 122.845 121.223 0.027 0.000 2.083 283 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 283 L C 1.799 178.708 176.870 0.065 0.000 1.083 283 L CA 1.617 56.486 54.840 0.049 0.000 0.752 283 L CB -0.968 41.174 42.059 0.138 0.000 0.899 283 L HN 0.101 nan 8.230 nan 0.000 0.433 284 N N -0.258 118.484 118.700 0.070 0.000 2.084 284 N HA -0.163 4.576 4.740 -0.000 0.000 0.190 284 N C 1.844 177.391 175.510 0.061 0.000 1.030 284 N CA 1.675 54.778 53.050 0.089 0.000 0.849 284 N CB -0.278 38.294 38.487 0.141 0.000 1.012 284 N HN 0.456 nan 8.380 nan 0.000 0.423 285 A N 0.359 123.204 122.820 0.042 0.000 1.933 285 A HA -0.069 4.250 4.320 -0.000 0.000 0.218 285 A C 2.307 179.910 177.584 0.033 0.000 1.175 285 A CA 1.080 53.141 52.037 0.040 0.000 0.628 285 A CB -0.778 18.260 19.000 0.064 0.000 0.814 285 A HN 0.427 nan 8.150 nan 0.000 0.444 286 I N -0.004 120.579 120.570 0.021 0.000 2.226 286 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 286 I C 2.019 178.182 176.117 0.076 0.000 1.100 286 I CA 1.120 62.435 61.300 0.026 0.000 1.374 286 I CB -0.303 37.678 38.000 -0.030 0.000 1.057 286 I HN 0.358 nan 8.210 nan 0.000 0.413 287 N N 0.706 119.457 118.700 0.086 0.000 2.459 287 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 287 N C 1.329 176.875 175.510 0.060 0.000 1.046 287 N CA 0.861 53.965 53.050 0.091 0.000 0.904 287 N CB 0.107 38.652 38.487 0.096 0.000 0.964 287 N HN 0.431 nan 8.380 nan 0.000 0.444 288 K N 0.092 120.520 120.400 0.047 0.000 2.374 288 K HA 0.107 4.427 4.320 -0.000 0.000 0.196 288 K C 0.419 177.030 176.600 0.019 0.000 1.023 288 K CA -0.244 56.062 56.287 0.031 0.000 1.103 288 K CB 0.404 32.921 32.500 0.028 0.000 0.848 288 K HN 0.019 nan 8.250 nan 0.000 0.528 289 C N 2.796 122.107 119.300 0.020 0.000 2.590 289 C HA 0.061 4.521 4.460 -0.000 0.000 0.411 289 C C -1.045 173.941 174.990 -0.007 0.000 1.420 289 C CA -1.587 57.430 59.018 -0.001 0.000 1.643 289 C CB 0.368 28.107 27.740 -0.002 0.000 2.528 289 C HN 0.312 nan 8.230 nan 0.000 0.606 290 P HA -0.124 nan 4.420 nan 0.000 0.217 290 P C 0.307 177.589 177.300 -0.030 0.000 1.151 290 P CA 1.145 64.231 63.100 -0.023 0.000 0.849 290 P CB -0.098 31.584 31.700 -0.029 0.000 0.787 291 L N -1.135 120.066 121.223 -0.036 0.000 2.492 291 L HA -0.042 4.298 4.340 -0.000 0.000 0.280 291 L C 0.860 177.704 176.870 -0.042 0.000 1.240 291 L CA -0.655 54.161 54.840 -0.039 0.000 0.831 291 L CB -0.381 41.658 42.059 -0.035 0.000 1.100 291 L HN -0.067 nan 8.230 nan 0.000 0.505 292 L N 2.519 123.701 121.223 -0.068 0.000 2.360 292 L HA 0.166 4.506 4.340 -0.000 0.000 0.276 292 L C -0.454 176.303 176.870 -0.188 0.000 1.121 292 L CA 0.322 55.094 54.840 -0.113 0.000 0.845 292 L CB 0.371 42.355 42.059 -0.125 0.000 1.143 292 L HN 0.381 nan 8.230 nan 0.000 0.452 293 K N 6.825 127.094 120.400 -0.219 0.000 2.521 293 K HA 0.409 4.728 4.320 -0.000 0.000 0.248 293 K C -1.838 174.431 176.600 -0.553 0.000 0.978 293 K CA -1.130 54.927 56.287 -0.382 0.000 0.947 293 K CB 1.172 33.668 32.500 -0.006 0.000 1.165 293 K HN 0.414 nan 8.250 nan 0.000 0.445 294 P HA -0.037 nan 4.420 nan 0.000 0.249 294 P C -0.886 176.015 177.300 -0.666 0.000 1.241 294 P CA 0.245 62.852 63.100 -0.822 0.000 0.781 294 P CB 0.201 31.387 31.700 -0.858 0.000 1.088 295 W N -0.570 120.691 121.300 -0.064 0.000 3.033 295 W HA 0.661 5.321 4.660 -0.000 0.000 0.336 295 W C -0.590 175.882 176.519 -0.080 0.000 1.173 295 W CA -1.692 55.599 57.345 -0.091 0.000 1.185 295 W CB 0.998 30.386 29.460 -0.121 0.000 1.425 295 W HN -0.219 nan 8.180 nan 0.000 0.536 296 A N 2.455 125.372 122.820 0.161 0.000 2.511 296 A HA 0.482 4.802 4.320 -0.000 0.000 0.242 296 A C -0.555 177.077 177.584 0.080 0.000 1.069 296 A CA 0.035 52.116 52.037 0.073 0.000 0.763 296 A CB 0.215 19.201 19.000 -0.024 0.000 1.001 296 A HN 0.640 nan 8.150 nan 0.000 0.498 297 L N 3.302 124.592 121.223 0.111 0.000 2.337 297 L HA 0.430 4.770 4.340 -0.000 0.000 0.269 297 L C 0.497 177.456 176.870 0.149 0.000 1.018 297 L CA -0.158 54.774 54.840 0.153 0.000 0.876 297 L CB 1.202 43.449 42.059 0.314 0.000 1.236 297 L HN 0.907 nan 8.230 nan 0.000 0.436 298 T N 1.732 116.311 114.554 0.042 0.000 2.573 298 T HA 0.678 5.028 4.350 -0.000 0.000 0.259 298 T C -1.145 173.577 174.700 0.038 0.000 0.886 298 T CA -0.355 61.760 62.100 0.026 0.000 1.110 298 T CB 1.136 69.882 68.868 -0.204 0.000 1.421 298 T HN 0.215 nan 8.240 nan 0.000 0.523 299 F N 0.109 119.913 119.950 -0.244 0.000 2.538 299 F HA 0.836 5.363 4.527 -0.000 0.000 0.325 299 F C -0.020 175.561 175.800 -0.365 0.000 1.066 299 F CA -1.152 56.530 58.000 -0.529 0.000 0.946 299 F CB 1.743 40.002 39.000 -1.234 0.000 1.199 299 F HN 0.347 nan 8.300 nan 0.000 0.473 300 S N 2.271 117.907 115.700 -0.106 0.000 2.293 300 S HA 0.433 4.903 4.470 -0.000 0.000 0.154 300 S C -1.808 173.002 174.600 0.350 0.000 1.602 300 S CA -0.386 57.849 58.200 0.059 0.000 1.260 300 S CB -0.587 62.643 63.200 0.050 0.000 1.270 300 S HN 0.509 nan 8.310 nan 0.000 0.416 301 Y N 0.915 121.393 120.300 0.296 0.000 2.361 301 Y HA 0.682 5.232 4.550 -0.000 0.000 0.332 301 Y C 1.187 177.179 175.900 0.153 0.000 1.101 301 Y CA -0.804 57.422 58.100 0.209 0.000 1.137 301 Y CB 1.398 39.968 38.460 0.184 0.000 1.207 301 Y HN 0.483 nan 8.280 nan 0.000 0.463 302 G N 1.789 110.746 108.800 0.260 0.000 2.534 302 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.220 302 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.220 302 G C 1.419 176.390 174.900 0.118 0.000 1.699 302 G CA -0.041 45.152 45.100 0.154 0.000 0.769 302 G HN 0.548 nan 8.290 nan 0.000 0.632 303 R N 0.707 121.248 120.500 0.068 0.000 2.105 303 R HA 0.012 4.352 4.340 -0.000 0.000 0.239 303 R C 2.482 178.792 176.300 0.016 0.000 1.135 303 R CA 1.710 57.833 56.100 0.038 0.000 0.967 303 R CB -0.456 29.848 30.300 0.007 0.000 0.861 303 R HN 0.274 nan 8.270 nan 0.000 0.442 304 A N 0.452 123.246 122.820 -0.043 0.000 2.178 304 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 304 A C 1.867 179.469 177.584 0.030 0.000 1.157 304 A CA 0.895 52.855 52.037 -0.127 0.000 0.689 304 A CB -0.075 18.582 19.000 -0.571 0.000 0.787 304 A HN 0.407 nan 8.150 nan 0.000 0.465 305 L N -2.496 118.810 121.223 0.138 0.000 2.672 305 L HA 0.092 4.432 4.340 -0.000 0.000 0.236 305 L C 2.161 179.164 176.870 0.222 0.000 1.092 305 L CA 0.323 55.287 54.840 0.207 0.000 0.887 305 L CB 0.157 42.408 42.059 0.319 0.000 1.168 305 L HN 0.362 nan 8.230 nan 0.000 0.502 306 Q N -0.563 119.326 119.800 0.149 0.000 2.350 306 Q HA 0.195 4.535 4.340 -0.000 0.000 0.225 306 Q C 2.211 178.298 176.000 0.144 0.000 0.878 306 Q CA 0.563 56.454 55.803 0.147 0.000 0.935 306 Q CB 0.485 29.318 28.738 0.159 0.000 1.099 306 Q HN 0.403 nan 8.270 nan 0.000 0.527 307 A N 1.337 124.215 122.820 0.097 0.000 1.870 307 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 307 A C 2.230 179.865 177.584 0.085 0.000 1.224 307 A CA 2.363 54.443 52.037 0.071 0.000 0.650 307 A CB -0.926 18.096 19.000 0.037 0.000 0.836 307 A HN 0.281 nan 8.150 nan 0.000 0.454 308 S N -0.504 115.247 115.700 0.085 0.000 2.402 308 S HA 0.048 4.518 4.470 -0.000 0.000 0.229 308 S C 2.222 176.898 174.600 0.127 0.000 1.021 308 S CA 1.108 59.362 58.200 0.089 0.000 0.974 308 S CB -0.456 62.788 63.200 0.074 0.000 0.800 308 S HN 0.835 nan 8.310 nan 0.000 0.484 309 A N 1.334 124.250 122.820 0.160 0.000 1.873 309 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 309 A C 2.107 179.855 177.584 0.275 0.000 1.186 309 A CA 1.199 53.358 52.037 0.203 0.000 0.616 309 A CB -0.721 18.397 19.000 0.196 0.000 0.823 309 A HN 0.419 nan 8.150 nan 0.000 0.442 310 L N -0.089 121.292 121.223 0.264 0.000 2.012 310 L HA -0.166 4.173 4.340 -0.000 0.000 0.210 310 L C 2.397 179.397 176.870 0.216 0.000 1.073 310 L CA 2.608 57.598 54.840 0.250 0.000 0.748 310 L CB -0.362 41.746 42.059 0.082 0.000 0.891 310 L HN 0.456 nan 8.230 nan 0.000 0.431 311 K N -0.917 119.564 120.400 0.135 0.000 2.097 311 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 311 K C 1.962 178.627 176.600 0.108 0.000 1.050 311 K CA 1.184 57.522 56.287 0.085 0.000 0.938 311 K CB -0.201 32.333 32.500 0.057 0.000 0.718 311 K HN 0.441 nan 8.250 nan 0.000 0.442 312 A N 0.308 123.221 122.820 0.155 0.000 1.969 312 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 312 A C 1.810 179.535 177.584 0.235 0.000 1.169 312 A CA 1.165 53.299 52.037 0.161 0.000 0.635 312 A CB -0.788 18.307 19.000 0.157 0.000 0.810 312 A HN 0.702 nan 8.150 nan 0.000 0.445 313 W N 0.273 121.623 121.300 0.084 0.000 2.408 313 W HA 0.158 4.818 4.660 -0.000 0.000 0.311 313 W C 1.619 178.183 176.519 0.075 0.000 1.190 313 W CA 1.729 59.141 57.345 0.112 0.000 1.321 313 W CB -0.711 28.847 29.460 0.164 0.000 1.143 313 W HN 0.658 nan 8.180 nan 0.000 0.501 314 G N 0.024 108.751 108.800 -0.121 0.000 2.212 314 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.267 314 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.267 314 G C 1.321 175.786 174.900 -0.726 0.000 1.002 314 G CA 1.301 46.195 45.100 -0.343 0.000 0.729 314 G HN 1.593 nan 8.290 nan 0.000 0.517 315 G N -1.618 106.160 108.800 -1.704 0.000 2.184 315 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.264 315 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.264 315 G C 0.418 174.846 174.900 -0.786 0.000 0.975 315 G CA 0.940 45.012 45.100 -1.713 0.000 0.642 315 G HN 0.987 nan 8.290 nan 0.000 0.536 316 K N 0.901 120.998 120.400 -0.504 0.000 2.285 316 K HA 0.346 4.666 4.320 -0.000 0.000 0.286 316 K C 1.273 177.990 176.600 0.195 0.000 1.072 316 K CA -0.437 55.792 56.287 -0.096 0.000 0.913 316 K CB 1.380 33.855 32.500 -0.041 0.000 1.067 316 K HN 0.279 nan 8.250 nan 0.000 0.479 317 K N 1.727 122.203 120.400 0.127 0.000 2.152 317 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 317 K C 1.455 178.218 176.600 0.272 0.000 1.048 317 K CA 1.405 57.817 56.287 0.210 0.000 0.933 317 K CB 0.303 32.771 32.500 -0.054 0.000 0.721 317 K HN 0.567 nan 8.250 nan 0.000 0.447 318 E N 0.454 120.751 120.200 0.162 0.000 2.409 318 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 318 E C 0.489 177.188 176.600 0.165 0.000 1.024 318 E CA 1.051 57.533 56.400 0.137 0.000 0.861 318 E CB -0.411 29.337 29.700 0.080 0.000 0.788 318 E HN 0.440 nan 8.360 nan 0.000 0.521 319 N N 0.443 119.282 118.700 0.231 0.000 2.280 319 N HA 0.053 4.792 4.740 -0.000 0.000 0.192 319 N C 1.562 177.238 175.510 0.278 0.000 1.109 319 N CA -0.185 53.008 53.050 0.237 0.000 0.855 319 N CB 0.126 38.763 38.487 0.250 0.000 0.974 319 N HN -0.016 nan 8.380 nan 0.000 0.482 320 L N 1.930 123.336 121.223 0.306 0.000 1.997 320 L HA -0.322 4.018 4.340 -0.000 0.000 0.227 320 L C 1.937 178.876 176.870 0.116 0.000 1.087 320 L CA 1.939 56.907 54.840 0.213 0.000 0.797 320 L CB -0.238 41.943 42.059 0.204 0.000 0.902 320 L HN -0.006 nan 8.230 nan 0.000 0.441 321 K N -0.128 120.336 120.400 0.107 0.000 2.057 321 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 321 K C 2.143 178.792 176.600 0.081 0.000 1.049 321 K CA 1.531 57.864 56.287 0.076 0.000 0.931 321 K CB -1.052 31.488 32.500 0.068 0.000 0.714 321 K HN 0.565 nan 8.250 nan 0.000 0.440 322 A N 1.442 124.324 122.820 0.102 0.000 1.902 322 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 322 A C 2.437 180.090 177.584 0.116 0.000 1.181 322 A CA 2.039 54.136 52.037 0.100 0.000 0.623 322 A CB -0.588 18.476 19.000 0.106 0.000 0.818 322 A HN 0.298 nan 8.150 nan 0.000 0.443 323 A N -0.565 122.344 122.820 0.148 0.000 1.873 323 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 323 A C 2.119 179.774 177.584 0.118 0.000 1.186 323 A CA 1.612 53.747 52.037 0.163 0.000 0.616 323 A CB -0.652 18.475 19.000 0.212 0.000 0.823 323 A HN 0.634 nan 8.150 nan 0.000 0.442 324 Q N -1.044 118.802 119.800 0.077 0.000 2.135 324 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 324 Q C 2.041 178.103 176.000 0.103 0.000 0.981 324 Q CA 1.548 57.405 55.803 0.089 0.000 0.856 324 Q CB -0.175 28.587 28.738 0.041 0.000 0.902 324 Q HN 0.703 nan 8.270 nan 0.000 0.425 325 E N 0.991 121.235 120.200 0.072 0.000 2.118 325 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 325 E C 1.692 178.320 176.600 0.046 0.000 0.992 325 E CA 1.176 57.604 56.400 0.047 0.000 0.804 325 E CB 0.103 29.830 29.700 0.046 0.000 0.741 325 E HN 0.238 nan 8.360 nan 0.000 0.458 326 E N -0.654 119.595 120.200 0.082 0.000 2.072 326 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 326 E C 1.959 178.617 176.600 0.097 0.000 0.985 326 E CA 0.952 57.402 56.400 0.083 0.000 0.801 326 E CB -0.622 29.142 29.700 0.106 0.000 0.750 326 E HN 0.433 nan 8.360 nan 0.000 0.452 327 Y N 1.819 122.120 120.300 0.002 0.000 2.145 327 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 327 Y C 2.206 178.090 175.900 -0.025 0.000 1.145 327 Y CA 0.990 59.081 58.100 -0.016 0.000 1.148 327 Y CB -0.528 37.905 38.460 -0.045 0.000 0.981 327 Y HN -0.207 nan 8.280 nan 0.000 0.507 328 V N 1.134 120.877 119.914 -0.284 0.000 2.332 328 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 328 V C 2.352 178.301 176.094 -0.241 0.000 1.055 328 V CA 2.391 64.476 62.300 -0.358 0.000 1.038 328 V CB -0.654 31.073 31.823 -0.159 0.000 0.651 328 V HN 0.348 nan 8.190 nan 0.000 0.450 329 K N -0.453 119.871 120.400 -0.127 0.000 2.097 329 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 329 K C 2.377 178.906 176.600 -0.118 0.000 1.049 329 K CA 1.025 57.263 56.287 -0.083 0.000 0.933 329 K CB -0.163 32.322 32.500 -0.024 0.000 0.717 329 K HN 0.272 nan 8.250 nan 0.000 0.442 330 R N 0.187 120.605 120.500 -0.136 0.000 2.119 330 R HA 0.063 4.403 4.340 -0.000 0.000 0.222 330 R C 2.107 178.247 176.300 -0.267 0.000 1.088 330 R CA 1.021 57.024 56.100 -0.162 0.000 0.984 330 R CB -0.789 29.474 30.300 -0.063 0.000 0.884 330 R HN 0.191 nan 8.270 nan 0.000 0.447 331 A N 1.105 123.731 122.820 -0.324 0.000 1.898 331 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 331 A C 2.300 179.741 177.584 -0.239 0.000 1.181 331 A CA 1.010 52.853 52.037 -0.323 0.000 0.620 331 A CB -0.514 18.205 19.000 -0.467 0.000 0.819 331 A HN 0.178 nan 8.150 nan 0.000 0.442 332 L N -0.829 120.273 121.223 -0.202 0.000 2.056 332 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 332 L C 3.111 179.893 176.870 -0.147 0.000 1.078 332 L CA 0.992 55.757 54.840 -0.125 0.000 0.749 332 L CB -0.564 41.448 42.059 -0.079 0.000 0.901 332 L HN 0.437 nan 8.230 nan 0.000 0.433 333 A N 0.293 122.974 122.820 -0.233 0.000 1.877 333 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 333 A C 2.042 179.259 177.584 -0.612 0.000 1.186 333 A CA 1.892 53.649 52.037 -0.467 0.000 0.620 333 A CB -0.550 18.094 19.000 -0.593 0.000 0.822 333 A HN 0.449 nan 8.150 nan 0.000 0.443 334 N N -0.312 118.051 118.700 -0.561 0.000 2.396 334 N HA -0.083 4.657 4.740 -0.000 0.000 0.180 334 N C 1.915 177.239 175.510 -0.311 0.000 1.028 334 N CA 1.217 53.872 53.050 -0.659 0.000 0.893 334 N CB -0.195 37.478 38.487 -1.356 0.000 0.967 334 N HN 0.495 nan 8.380 nan 0.000 0.440 335 S N 0.883 116.501 115.700 -0.137 0.000 2.383 335 S HA 0.066 4.535 4.470 -0.000 0.000 0.227 335 S C 1.985 176.616 174.600 0.053 0.000 1.026 335 S CA 0.501 58.752 58.200 0.086 0.000 0.981 335 S CB -0.044 63.188 63.200 0.054 0.000 0.818 335 S HN 0.196 nan 8.310 nan 0.000 0.472 336 L N 0.904 122.132 121.223 0.009 0.000 2.109 336 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 336 L C 2.929 179.853 176.870 0.089 0.000 1.086 336 L CA 1.049 55.931 54.840 0.071 0.000 0.760 336 L CB -0.625 41.521 42.059 0.145 0.000 0.910 336 L HN 0.403 nan 8.230 nan 0.000 0.437 337 A N -0.011 122.824 122.820 0.025 0.000 1.902 337 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 337 A C 2.284 179.921 177.584 0.089 0.000 1.181 337 A CA 1.618 53.687 52.037 0.053 0.000 0.623 337 A CB -1.159 17.791 19.000 -0.082 0.000 0.818 337 A HN 0.704 nan 8.150 nan 0.000 0.443 338 C N -1.561 117.808 119.300 0.114 0.000 2.525 338 C HA 0.275 4.734 4.460 -0.000 0.000 0.279 338 C C 1.482 176.534 174.990 0.103 0.000 1.437 338 C CA 0.423 59.529 59.018 0.147 0.000 1.704 338 C CB -1.718 26.146 27.740 0.206 0.000 1.672 338 C HN 0.613 nan 8.230 nan 0.000 0.582 339 Q N -0.073 119.779 119.800 0.088 0.000 2.140 339 Q HA 0.264 4.604 4.340 -0.000 0.000 0.227 339 Q C 1.383 177.422 176.000 0.065 0.000 0.798 339 Q CA 0.433 56.276 55.803 0.067 0.000 0.987 339 Q CB 0.944 29.717 28.738 0.057 0.000 1.161 339 Q HN 0.717 nan 8.270 nan 0.000 0.480 340 G N 2.284 111.131 108.800 0.078 0.000 2.221 340 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.265 340 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.265 340 G C 0.353 175.292 174.900 0.066 0.000 1.041 340 G CA 0.606 45.749 45.100 0.071 0.000 0.807 340 G HN 0.253 nan 8.290 nan 0.000 0.502 341 K N -0.978 119.473 120.400 0.085 0.000 2.506 341 K HA 0.225 4.545 4.320 -0.000 0.000 0.204 341 K C -0.052 176.610 176.600 0.105 0.000 1.045 341 K CA -0.597 55.732 56.287 0.070 0.000 1.074 341 K CB 0.842 33.376 32.500 0.057 0.000 0.842 341 K HN 0.358 nan 8.250 nan 0.000 0.514 342 Y N 1.412 121.704 120.300 -0.013 0.000 2.313 342 Y HA 0.275 4.825 4.550 -0.000 0.000 0.332 342 Y C -0.456 175.425 175.900 -0.032 0.000 1.071 342 Y CA -0.178 57.907 58.100 -0.025 0.000 1.169 342 Y CB 1.570 40.010 38.460 -0.033 0.000 1.192 342 Y HN -0.164 nan 8.280 nan 0.000 0.487 343 T N 8.275 122.386 114.554 -0.740 0.000 3.186 343 T HA 0.325 4.674 4.350 -0.000 0.000 0.320 343 T C -2.052 172.225 174.700 -0.704 0.000 0.955 343 T CA -1.563 60.174 62.100 -0.606 0.000 1.030 343 T CB 1.035 69.744 68.868 -0.266 0.000 1.013 343 T HN 0.530 nan 8.240 nan 0.000 0.454 344 P HA 0.000 nan 4.420 nan 0.000 0.219 344 P C 0.249 177.429 177.300 -0.201 0.000 1.144 344 P CA 0.804 63.674 63.100 -0.383 0.000 0.806 344 P CB 0.309 31.885 31.700 -0.205 0.000 0.771 360 N N 2.944 121.610 118.700 -0.056 0.000 2.494 360 N HA -0.012 4.728 4.740 -0.000 0.000 0.182 360 N C 0.957 176.508 175.510 0.068 0.000 1.076 360 N CA 0.770 53.803 53.050 -0.028 0.000 0.908 360 N CB -0.287 38.085 38.487 -0.191 0.000 0.967 360 N HN 0.649 nan 8.380 nan 0.000 0.449 361 H N -0.193 118.979 119.070 0.170 0.000 2.559 361 H HA 0.236 4.792 4.556 -0.000 0.000 0.273 361 H C 1.330 176.737 175.328 0.131 0.000 1.000 361 H CA 0.886 57.012 56.048 0.131 0.000 1.195 361 H CB 0.026 29.837 29.762 0.082 0.000 1.368 361 H HN 0.511 nan 8.280 nan 0.000 0.592 362 A N 0.009 122.977 122.820 0.246 0.000 2.251 362 A HA 0.102 4.422 4.320 -0.000 0.000 0.209 362 A C 0.028 177.547 177.584 -0.109 0.000 1.187 362 A CA 0.065 52.137 52.037 0.058 0.000 0.823 362 A CB -0.144 18.844 19.000 -0.020 0.000 0.846 362 A HN 0.110 nan 8.150 nan 0.000 0.486 363 Y N 0.000 120.344 120.300 0.073 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.141 58.100 0.068 0.000 1.940 363 Y CB 0.000 38.490 38.460 0.050 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758