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 2ot0_1_D DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA 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 XXXXXXXXXN 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 0.000 177.077 177.300 -0.371 0.000 1.155 1 P CA 0.000 62.991 63.100 -0.182 0.000 0.800 1 P CB 0.000 31.556 31.700 -0.239 0.000 0.726 2 H N 0.641 119.710 119.070 -0.002 0.000 2.529 2 H HA 0.423 4.980 4.556 0.000 0.000 0.348 2 H C -0.406 174.836 175.328 -0.142 0.000 1.079 2 H CA -0.485 55.516 56.048 -0.077 0.000 1.198 2 H CB 2.600 32.314 29.762 -0.079 0.000 1.521 2 H HN -0.031 nan 8.280 nan 0.000 0.514 3 S N 2.784 118.427 115.700 -0.095 0.000 2.505 3 S HA 0.081 4.551 4.470 0.000 0.000 0.276 3 S C -0.273 174.126 174.600 -0.335 0.000 1.274 3 S CA -0.271 57.836 58.200 -0.154 0.000 1.053 3 S CB -0.051 63.089 63.200 -0.099 0.000 0.919 3 S HN 0.549 nan 8.310 nan 0.000 0.490 4 H N 4.673 123.675 119.070 -0.114 0.000 2.448 4 H HA 0.281 4.837 4.556 0.001 0.000 0.237 4 H C -2.379 172.870 175.328 -0.131 0.000 1.391 4 H CA -1.588 54.394 56.048 -0.110 0.000 1.477 4 H CB 0.305 29.995 29.762 -0.120 0.000 1.520 4 H HN 0.540 nan 8.280 nan 0.000 0.502 5 P HA -0.110 nan 4.420 nan 0.000 0.255 5 P C 0.796 178.082 177.300 -0.024 0.000 1.132 5 P CA 0.325 63.403 63.100 -0.036 0.000 0.766 5 P CB 0.610 32.288 31.700 -0.037 0.000 0.715 6 A N 4.113 126.917 122.820 -0.026 0.000 2.016 6 A HA 0.095 4.415 4.320 0.000 0.000 0.217 6 A C 0.720 178.293 177.584 -0.019 0.000 1.162 6 A CA 1.007 53.042 52.037 -0.003 0.000 0.662 6 A CB -0.135 18.892 19.000 0.044 0.000 0.812 6 A HN 0.502 nan 8.150 nan 0.000 0.450 7 L N -0.829 120.363 121.223 -0.052 0.000 2.350 7 L HA 0.441 4.781 4.340 0.000 0.000 0.260 7 L C 0.195 177.004 176.870 -0.102 0.000 1.015 7 L CA -0.810 53.977 54.840 -0.087 0.000 0.821 7 L CB 2.329 44.296 42.059 -0.153 0.000 1.370 7 L HN 0.199 nan 8.230 nan 0.000 0.416 8 T N -2.968 111.531 114.554 -0.092 0.000 2.881 8 T HA 0.380 4.730 4.350 0.000 0.000 0.278 8 T C -2.143 172.490 174.700 -0.111 0.000 0.982 8 T CA -1.832 60.220 62.100 -0.081 0.000 0.989 8 T CB 1.664 70.500 68.868 -0.053 0.000 1.058 8 T HN 0.293 nan 8.240 nan 0.000 0.529 9 P HA -0.063 nan 4.420 nan 0.000 0.216 9 P C 1.152 178.405 177.300 -0.079 0.000 1.150 9 P CA 1.050 64.097 63.100 -0.089 0.000 0.837 9 P CB 0.051 31.719 31.700 -0.054 0.000 0.786 10 E N -0.650 119.516 120.200 -0.057 0.000 2.106 10 E HA -0.165 4.186 4.350 0.000 0.000 0.192 10 E C 2.138 178.713 176.600 -0.042 0.000 0.984 10 E CA 1.105 57.482 56.400 -0.039 0.000 0.806 10 E CB -0.712 28.972 29.700 -0.026 0.000 0.750 10 E HN 0.391 nan 8.360 nan 0.000 0.458 11 Q N 0.377 120.140 119.800 -0.062 0.000 2.119 11 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 11 Q C 1.971 177.922 176.000 -0.082 0.000 0.972 11 Q CA 1.044 56.813 55.803 -0.056 0.000 0.847 11 Q CB -0.060 28.640 28.738 -0.062 0.000 0.903 11 Q HN 0.178 nan 8.270 nan 0.000 0.433 12 K N 0.990 121.272 120.400 -0.196 0.000 2.026 12 K HA -0.161 4.159 4.320 0.000 0.000 0.208 12 K C 2.098 178.693 176.600 -0.010 0.000 1.048 12 K CA 1.045 57.121 56.287 -0.352 0.000 0.929 12 K CB -0.105 31.959 32.500 -0.726 0.000 0.713 12 K HN 0.036 nan 8.250 nan 0.000 0.439 13 K N 1.602 121.996 120.400 -0.010 0.000 2.032 13 K HA -0.253 4.067 4.320 0.000 0.000 0.209 13 K C 2.147 178.787 176.600 0.066 0.000 1.048 13 K CA 1.814 58.128 56.287 0.045 0.000 0.927 13 K CB -0.005 32.501 32.500 0.010 0.000 0.712 13 K HN 0.170 nan 8.250 nan 0.000 0.441 14 E N 0.583 120.810 120.200 0.046 0.000 2.085 14 E HA -0.211 4.140 4.350 0.000 0.000 0.194 14 E C 2.090 178.745 176.600 0.091 0.000 0.994 14 E CA 1.240 57.673 56.400 0.055 0.000 0.801 14 E CB -0.083 29.640 29.700 0.038 0.000 0.743 14 E HN 0.347 nan 8.360 nan 0.000 0.453 15 L N 0.356 121.653 121.223 0.123 0.000 2.056 15 L HA -0.137 4.203 4.340 0.000 0.000 0.207 15 L C 2.837 179.820 176.870 0.189 0.000 1.078 15 L CA 1.131 56.069 54.840 0.164 0.000 0.749 15 L CB -0.494 41.703 42.059 0.229 0.000 0.901 15 L HN 0.178 nan 8.230 nan 0.000 0.433 16 S N -0.237 115.618 115.700 0.258 0.000 2.356 16 S HA -0.200 4.270 4.470 0.000 0.000 0.223 16 S C 1.658 176.411 174.600 0.256 0.000 1.032 16 S CA 1.586 59.947 58.200 0.268 0.000 1.005 16 S CB -0.203 63.160 63.200 0.272 0.000 0.867 16 S HN 0.391 nan 8.310 nan 0.000 0.449 17 D N 1.267 121.749 120.400 0.137 0.000 2.104 17 D HA -0.068 4.573 4.640 0.000 0.000 0.194 17 D C 1.931 178.292 176.300 0.102 0.000 0.994 17 D CA 1.226 55.279 54.000 0.088 0.000 0.830 17 D CB -0.454 40.373 40.800 0.045 0.000 0.959 17 D HN 0.462 nan 8.370 nan 0.000 0.452 18 I N 1.280 121.903 120.570 0.089 0.000 2.142 18 I HA -0.279 3.892 4.170 0.000 0.000 0.240 18 I C 2.557 178.683 176.117 0.014 0.000 1.078 18 I CA 1.152 62.488 61.300 0.060 0.000 1.343 18 I CB -0.294 37.753 38.000 0.078 0.000 1.046 18 I HN -0.074 nan 8.210 nan 0.000 0.405 19 A N 0.262 123.093 122.820 0.018 0.000 1.883 19 A HA -0.289 4.031 4.320 0.000 0.000 0.217 19 A C 2.082 179.586 177.584 -0.133 0.000 1.186 19 A CA 2.071 54.054 52.037 -0.089 0.000 0.624 19 A CB -1.145 17.797 19.000 -0.096 0.000 0.822 19 A HN 0.453 nan 8.150 nan 0.000 0.444 20 H N -0.739 118.294 119.070 -0.061 0.000 2.387 20 H HA -0.018 4.538 4.556 0.001 0.000 0.299 20 H C 2.337 177.624 175.328 -0.068 0.000 1.090 20 H CA 1.702 57.716 56.048 -0.057 0.000 1.332 20 H CB -0.037 29.707 29.762 -0.031 0.000 1.386 20 H HN 0.422 nan 8.280 nan 0.000 0.516 21 R N 0.012 120.541 120.500 0.048 0.000 2.092 21 R HA -0.076 4.264 4.340 0.000 0.000 0.231 21 R C 2.160 178.416 176.300 -0.073 0.000 1.119 21 R CA 1.420 57.518 56.100 -0.003 0.000 0.970 21 R CB -0.237 30.066 30.300 0.006 0.000 0.864 21 R HN 0.350 nan 8.270 nan 0.000 0.440 22 I N 0.743 121.227 120.570 -0.143 0.000 2.286 22 I HA -0.179 3.991 4.170 0.000 0.000 0.248 22 I C 1.800 177.767 176.117 -0.250 0.000 1.115 22 I CA 1.104 62.255 61.300 -0.248 0.000 1.392 22 I CB -0.032 37.704 38.000 -0.440 0.000 1.065 22 I HN 0.041 nan 8.210 nan 0.000 0.418 23 V N -1.567 118.217 119.914 -0.217 0.000 3.177 23 V HA 0.538 4.658 4.120 0.000 0.000 0.342 23 V C 0.884 176.903 176.094 -0.125 0.000 1.379 23 V CA -0.736 61.441 62.300 -0.205 0.000 1.191 23 V CB -1.016 30.676 31.823 -0.219 0.000 1.167 23 V HN 0.150 nan 8.190 nan 0.000 0.471 24 A N 1.521 124.290 122.820 -0.086 0.000 2.507 24 A HA 0.462 4.782 4.320 0.000 0.000 0.235 24 A C -1.918 175.646 177.584 -0.033 0.000 1.070 24 A CA -0.685 51.331 52.037 -0.034 0.000 0.768 24 A CB -0.727 18.262 19.000 -0.017 0.000 1.011 24 A HN 0.501 nan 8.150 nan 0.000 0.502 25 P HA 0.113 nan 4.420 nan 0.000 0.259 25 P C 1.055 178.358 177.300 0.004 0.000 1.163 25 P CA 2.219 65.320 63.100 0.003 0.000 0.760 25 P CB 0.211 31.918 31.700 0.011 0.000 0.762 26 G N 2.078 110.889 108.800 0.018 0.000 2.184 26 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 26 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 26 G C 0.029 174.953 174.900 0.040 0.000 0.975 26 G CA 0.015 45.138 45.100 0.038 0.000 0.642 26 G HN 0.547 nan 8.290 nan 0.000 0.536 27 K N 0.222 120.606 120.400 -0.026 0.000 2.156 27 K HA 0.654 4.975 4.320 0.000 0.000 0.254 27 K C 0.515 176.919 176.600 -0.328 0.000 0.950 27 K CA -0.141 56.088 56.287 -0.098 0.000 0.849 27 K CB 2.018 34.455 32.500 -0.105 0.000 1.100 27 K HN 0.329 nan 8.250 nan 0.000 0.434 28 G N 1.300 109.728 108.800 -0.620 0.000 3.022 28 G HA2 0.654 4.614 3.960 0.000 0.000 0.284 28 G HA3 0.654 4.614 3.960 0.000 0.000 0.284 28 G C -1.149 173.203 174.900 -0.912 0.000 1.375 28 G CA -0.796 43.370 45.100 -1.557 0.000 0.902 28 G HN 0.448 nan 8.290 nan 0.000 0.538 29 I N 0.288 120.345 120.570 -0.855 0.000 2.474 29 I HA 0.345 4.515 4.170 0.000 0.000 0.294 29 I C -0.971 175.165 176.117 0.031 0.000 1.005 29 I CA -0.777 60.369 61.300 -0.256 0.000 1.113 29 I CB 2.140 40.037 38.000 -0.171 0.000 1.289 29 I HN 0.276 nan 8.210 nan 0.000 0.436 30 L N 6.664 127.962 121.223 0.124 0.000 2.257 30 L HA 0.603 4.943 4.340 0.000 0.000 0.290 30 L C 0.094 177.036 176.870 0.120 0.000 1.044 30 L CA -0.058 54.893 54.840 0.186 0.000 0.810 30 L CB 0.978 43.134 42.059 0.161 0.000 1.193 30 L HN 0.671 nan 8.230 nan 0.000 0.425 31 A N 4.994 127.898 122.820 0.140 0.000 2.506 31 A HA 0.682 5.002 4.320 0.000 0.000 0.320 31 A C 0.590 178.200 177.584 0.044 0.000 1.424 31 A CA 0.125 52.223 52.037 0.101 0.000 1.044 31 A CB -0.077 19.004 19.000 0.134 0.000 1.140 31 A HN 1.068 nan 8.150 nan 0.000 0.538 32 A N 2.789 125.602 122.820 -0.011 0.000 2.713 32 A HA 0.346 4.666 4.320 0.000 0.000 0.296 32 A C 0.467 178.032 177.584 -0.032 0.000 1.255 32 A CA 0.135 52.133 52.037 -0.064 0.000 0.955 32 A CB -0.089 18.803 19.000 -0.180 0.000 1.149 32 A HN 0.713 nan 8.150 nan 0.000 0.538 33 D N -0.248 120.156 120.400 0.008 0.000 2.561 33 D HA 0.113 4.753 4.640 0.000 0.000 0.232 33 D C -0.527 175.763 176.300 -0.016 0.000 1.198 33 D CA -0.201 53.833 54.000 0.056 0.000 0.826 33 D CB -0.045 40.800 40.800 0.075 0.000 0.992 33 D HN 0.257 nan 8.370 nan 0.000 0.490 34 E N 1.050 121.203 120.200 -0.079 0.000 2.452 34 E HA 0.099 4.450 4.350 0.000 0.000 0.261 34 E C 0.746 177.057 176.600 -0.481 0.000 0.987 34 E CA -0.054 56.242 56.400 -0.174 0.000 0.926 34 E CB 0.667 30.308 29.700 -0.097 0.000 0.934 34 E HN 0.323 nan 8.360 nan 0.000 0.452 35 S N 1.526 116.891 115.700 -0.557 0.000 2.617 35 S HA 0.048 4.518 4.470 0.000 0.000 0.255 35 S C 1.046 175.237 174.600 -0.681 0.000 1.318 35 S CA -0.177 57.438 58.200 -0.975 0.000 0.978 35 S CB 0.716 63.650 63.200 -0.444 0.000 0.961 35 S HN 0.517 nan 8.310 nan 0.000 0.582 36 T N 0.805 115.031 114.554 -0.546 0.000 2.746 36 T HA 0.014 4.364 4.350 0.000 0.000 0.267 36 T C 1.985 176.614 174.700 -0.119 0.000 1.039 36 T CA 1.503 63.490 62.100 -0.189 0.000 1.142 36 T CB -1.110 67.759 68.868 0.002 0.000 0.866 36 T HN 0.839 nan 8.240 nan 0.000 0.444 37 G N 0.377 109.108 108.800 -0.116 0.000 2.408 37 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 37 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 37 G C 1.825 176.675 174.900 -0.083 0.000 1.156 37 G CA 0.938 45.994 45.100 -0.074 0.000 0.793 37 G HN 0.508 nan 8.290 nan 0.000 0.535 38 S N 0.258 115.885 115.700 -0.121 0.000 2.345 38 S HA -0.096 4.374 4.470 0.000 0.000 0.220 38 S C 2.306 176.856 174.600 -0.083 0.000 1.031 38 S CA 1.126 59.266 58.200 -0.100 0.000 0.996 38 S CB -0.266 62.861 63.200 -0.121 0.000 0.882 38 S HN 0.175 nan 8.310 nan 0.000 0.445 39 I N 2.055 122.563 120.570 -0.105 0.000 2.567 39 I HA 0.006 4.176 4.170 0.000 0.000 0.257 39 I C 2.176 178.271 176.117 -0.036 0.000 1.184 39 I CA 1.054 62.321 61.300 -0.056 0.000 1.451 39 I CB -0.767 37.206 38.000 -0.046 0.000 1.089 39 I HN 0.334 nan 8.210 nan 0.000 0.441 40 A N 0.266 123.061 122.820 -0.042 0.000 1.902 40 A HA -0.218 4.102 4.320 0.000 0.000 0.217 40 A C 2.322 179.887 177.584 -0.031 0.000 1.181 40 A CA 1.758 53.779 52.037 -0.026 0.000 0.623 40 A CB -0.544 18.441 19.000 -0.025 0.000 0.818 40 A HN 0.466 nan 8.150 nan 0.000 0.443 41 K N -0.920 119.458 120.400 -0.038 0.000 2.148 41 K HA -0.110 4.210 4.320 0.000 0.000 0.204 41 K C 2.244 178.819 176.600 -0.042 0.000 1.050 41 K CA 1.250 57.515 56.287 -0.037 0.000 0.942 41 K CB -0.125 32.353 32.500 -0.036 0.000 0.724 41 K HN 0.184 nan 8.250 nan 0.000 0.446 42 R N 1.219 121.691 120.500 -0.046 0.000 2.070 42 R HA -0.019 4.322 4.340 0.000 0.000 0.232 42 R C 2.206 178.460 176.300 -0.075 0.000 1.138 42 R CA 1.281 57.344 56.100 -0.060 0.000 0.936 42 R CB -0.836 29.421 30.300 -0.072 0.000 0.839 42 R HN 0.116 nan 8.270 nan 0.000 0.429 43 L N 0.418 121.602 121.223 -0.064 0.000 2.127 43 L HA -0.205 4.135 4.340 0.000 0.000 0.211 43 L C 2.619 179.444 176.870 -0.076 0.000 1.089 43 L CA 1.451 56.256 54.840 -0.058 0.000 0.757 43 L CB -0.504 41.553 42.059 -0.003 0.000 0.899 43 L HN 0.370 nan 8.230 nan 0.000 0.434 44 Q N 0.233 119.999 119.800 -0.057 0.000 2.124 44 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 44 Q C 2.332 178.295 176.000 -0.062 0.000 0.977 44 Q CA 1.891 57.661 55.803 -0.055 0.000 0.850 44 Q CB 0.039 28.752 28.738 -0.041 0.000 0.901 44 Q HN 0.586 nan 8.270 nan 0.000 0.429 45 S N 0.368 116.031 115.700 -0.060 0.000 2.447 45 S HA -0.116 4.354 4.470 0.000 0.000 0.233 45 S C 1.566 176.123 174.600 -0.070 0.000 1.006 45 S CA 0.990 59.156 58.200 -0.057 0.000 0.957 45 S CB -0.521 62.651 63.200 -0.047 0.000 0.773 45 S HN 0.583 nan 8.310 nan 0.000 0.507 46 I N -2.524 117.988 120.570 -0.098 0.000 3.877 46 I HA 0.580 4.751 4.170 0.000 0.000 0.332 46 I C 0.960 176.982 176.117 -0.158 0.000 1.525 46 I CA -0.286 60.934 61.300 -0.132 0.000 1.146 46 I CB -0.516 37.377 38.000 -0.178 0.000 1.137 46 I HN 0.214 nan 8.210 nan 0.000 0.424 47 G N 2.016 110.744 108.800 -0.119 0.000 2.366 47 G HA2 -0.236 3.724 3.960 0.000 0.000 0.299 47 G HA3 -0.236 3.724 3.960 0.000 0.000 0.299 47 G C -0.033 174.781 174.900 -0.144 0.000 1.020 47 G CA 0.716 45.748 45.100 -0.113 0.000 1.026 47 G HN 0.514 nan 8.290 nan 0.000 0.512 48 T N -0.150 114.313 114.554 -0.153 0.000 2.812 48 T HA 0.432 4.783 4.350 0.000 0.000 0.282 48 T C 0.162 174.811 174.700 -0.085 0.000 0.990 48 T CA -0.516 61.483 62.100 -0.168 0.000 0.960 48 T CB 1.925 70.622 68.868 -0.284 0.000 0.948 48 T HN 0.462 nan 8.240 nan 0.000 0.438 49 E N 2.592 122.756 120.200 -0.060 0.000 2.465 49 E HA -0.046 4.304 4.350 0.000 0.000 0.260 49 E C 0.084 176.690 176.600 0.010 0.000 0.980 49 E CA -0.181 56.205 56.400 -0.023 0.000 0.927 49 E CB 0.348 30.039 29.700 -0.016 0.000 0.934 49 E HN 0.439 nan 8.360 nan 0.000 0.459 50 N N 3.619 122.328 118.700 0.016 0.000 2.739 50 N HA 0.028 4.769 4.740 0.000 0.000 0.266 50 N C -1.243 174.300 175.510 0.054 0.000 1.168 50 N CA -0.090 52.983 53.050 0.039 0.000 1.055 50 N CB 0.292 38.793 38.487 0.023 0.000 1.393 50 N HN 0.443 nan 8.380 nan 0.000 0.514 51 T N -1.305 113.295 114.554 0.077 0.000 2.949 51 T HA 0.290 4.640 4.350 0.000 0.000 0.287 51 T C 0.943 175.710 174.700 0.111 0.000 1.034 51 T CA -0.796 61.353 62.100 0.081 0.000 1.018 51 T CB 1.574 70.485 68.868 0.071 0.000 1.135 51 T HN 0.366 nan 8.240 nan 0.000 0.532 52 E N -0.087 120.178 120.200 0.107 0.000 2.077 52 E HA -0.200 4.150 4.350 0.000 0.000 0.193 52 E C 1.779 178.471 176.600 0.155 0.000 0.989 52 E CA 1.238 57.716 56.400 0.129 0.000 0.800 52 E CB -0.021 29.747 29.700 0.114 0.000 0.746 52 E HN 0.753 nan 8.360 nan 0.000 0.452 53 E N 0.939 121.223 120.200 0.141 0.000 2.110 53 E HA -0.171 4.179 4.350 0.000 0.000 0.193 53 E C 1.643 178.384 176.600 0.236 0.000 0.988 53 E CA 1.372 57.871 56.400 0.165 0.000 0.804 53 E CB -0.177 29.593 29.700 0.118 0.000 0.745 53 E HN 0.240 nan 8.360 nan 0.000 0.458 54 N N 0.231 119.074 118.700 0.238 0.000 2.188 54 N HA -0.071 4.669 4.740 0.000 0.000 0.184 54 N C 1.754 177.491 175.510 0.377 0.000 1.018 54 N CA 0.883 54.152 53.050 0.366 0.000 0.858 54 N CB -0.178 38.504 38.487 0.325 0.000 0.989 54 N HN 0.206 nan 8.380 nan 0.000 0.426 55 R N 0.757 121.419 120.500 0.270 0.000 2.075 55 R HA 0.012 4.352 4.340 0.000 0.000 0.232 55 R C 2.265 178.695 176.300 0.217 0.000 1.126 55 R CA 0.696 56.938 56.100 0.237 0.000 0.963 55 R CB -0.140 30.273 30.300 0.187 0.000 0.858 55 R HN 0.210 nan 8.270 nan 0.000 0.435 56 R N 0.104 120.752 120.500 0.245 0.000 2.075 56 R HA -0.137 4.203 4.340 0.000 0.000 0.232 56 R C 2.085 178.536 176.300 0.252 0.000 1.126 56 R CA 1.321 57.598 56.100 0.294 0.000 0.963 56 R CB -0.269 30.202 30.300 0.284 0.000 0.858 56 R HN 0.116 nan 8.270 nan 0.000 0.435 57 F N 0.469 120.477 119.950 0.097 0.000 2.102 57 F HA -0.265 4.262 4.527 0.000 0.000 0.298 57 F C 2.092 177.764 175.800 -0.213 0.000 1.105 57 F CA 1.670 59.671 58.000 0.001 0.000 1.239 57 F CB -0.679 38.359 39.000 0.063 0.000 0.991 57 F HN 0.075 nan 8.300 nan 0.000 0.474 58 Y N 1.117 121.188 120.300 -0.382 0.000 2.128 58 Y HA -0.234 4.316 4.550 0.001 0.000 0.284 58 Y C 2.488 178.064 175.900 -0.539 0.000 1.154 58 Y CA 1.920 59.587 58.100 -0.721 0.000 1.149 58 Y CB -0.689 37.444 38.460 -0.544 0.000 0.976 58 Y HN -0.098 nan 8.280 nan 0.000 0.505 59 R N 0.516 120.706 120.500 -0.517 0.000 2.081 59 R HA -0.179 4.162 4.340 0.000 0.000 0.235 59 R C 2.458 178.281 176.300 -0.795 0.000 1.131 59 R CA 1.785 57.464 56.100 -0.701 0.000 0.960 59 R CB -0.991 28.971 30.300 -0.564 0.000 0.856 59 R HN 0.640 nan 8.270 nan 0.000 0.436 60 Q N 0.342 119.793 119.800 -0.582 0.000 2.096 60 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 60 Q C 2.014 177.726 176.000 -0.480 0.000 0.982 60 Q CA 1.650 57.227 55.803 -0.377 0.000 0.850 60 Q CB -0.247 28.462 28.738 -0.048 0.000 0.901 60 Q HN 0.434 nan 8.270 nan 0.000 0.422 61 L N 0.282 121.101 121.223 -0.674 0.000 2.013 61 L HA -0.239 4.101 4.340 0.000 0.000 0.212 61 L C 2.174 178.737 176.870 -0.511 0.000 1.073 61 L CA 1.417 55.878 54.840 -0.633 0.000 0.753 61 L CB -0.177 41.423 42.059 -0.765 0.000 0.890 61 L HN 0.353 nan 8.230 nan 0.000 0.432 62 L N -0.778 120.031 121.223 -0.690 0.000 2.044 62 L HA -0.199 4.141 4.340 0.000 0.000 0.205 62 L C 2.479 179.034 176.870 -0.524 0.000 1.075 62 L CA 0.994 55.359 54.840 -0.792 0.000 0.747 62 L CB -0.510 40.941 42.059 -1.013 0.000 0.903 62 L HN 0.289 nan 8.230 nan 0.000 0.435 63 L N -0.353 120.587 121.223 -0.472 0.000 2.201 63 L HA -0.108 4.233 4.340 0.000 0.000 0.212 63 L C 2.042 178.830 176.870 -0.138 0.000 1.105 63 L CA 1.493 56.157 54.840 -0.294 0.000 0.775 63 L CB -0.861 40.958 42.059 -0.399 0.000 0.913 63 L HN 0.447 nan 8.230 nan 0.000 0.440 64 T N -2.941 111.527 114.554 -0.144 0.000 3.223 64 T HA 0.490 4.840 4.350 0.000 0.000 0.259 64 T C 0.627 175.306 174.700 -0.034 0.000 1.015 64 T CA -0.164 61.897 62.100 -0.064 0.000 0.908 64 T CB 0.024 68.855 68.868 -0.061 0.000 1.054 64 T HN 0.155 nan 8.240 nan 0.000 0.567 65 A N 2.413 125.236 122.820 0.004 0.000 2.466 65 A HA 0.443 4.763 4.320 0.000 0.000 0.238 65 A C 0.523 178.131 177.584 0.041 0.000 1.074 65 A CA -0.424 51.651 52.037 0.063 0.000 0.774 65 A CB -0.275 18.863 19.000 0.230 0.000 1.015 65 A HN 0.785 nan 8.150 nan 0.000 0.498 66 D N 0.511 120.927 120.400 0.026 0.000 2.370 66 D HA 0.007 4.647 4.640 0.000 0.000 0.235 66 D C -0.005 176.301 176.300 0.008 0.000 1.228 66 D CA 0.124 54.132 54.000 0.013 0.000 0.884 66 D CB 0.351 41.156 40.800 0.009 0.000 1.201 66 D HN 0.421 nan 8.370 nan 0.000 0.456 67 D N -0.112 120.292 120.400 0.006 0.000 2.393 67 D HA -0.140 4.501 4.640 0.000 0.000 0.220 67 D C 1.625 177.921 176.300 -0.005 0.000 0.974 67 D CA 0.605 54.607 54.000 0.004 0.000 0.931 67 D CB -0.109 40.694 40.800 0.005 0.000 0.889 67 D HN 0.425 nan 8.370 nan 0.000 0.512 68 R N -0.032 120.459 120.500 -0.015 0.000 2.189 68 R HA -0.076 4.265 4.340 0.000 0.000 0.223 68 R C 2.155 178.428 176.300 -0.044 0.000 1.092 68 R CA 0.829 56.913 56.100 -0.027 0.000 0.989 68 R CB -0.023 30.256 30.300 -0.035 0.000 0.876 68 R HN 0.269 nan 8.270 nan 0.000 0.457 69 V N -1.869 118.015 119.914 -0.051 0.000 3.129 69 V HA -0.028 4.093 4.120 0.000 0.000 0.259 69 V C 1.262 177.348 176.094 -0.014 0.000 1.116 69 V CA 1.064 63.323 62.300 -0.067 0.000 1.127 69 V CB -0.355 31.415 31.823 -0.090 0.000 0.742 69 V HN 0.071 nan 8.190 nan 0.000 0.474 70 N N 2.168 120.867 118.700 -0.001 0.000 2.037 70 N HA -0.113 4.627 4.740 0.000 0.000 0.196 70 N C -0.655 174.858 175.510 0.005 0.000 1.034 70 N CA 2.642 55.697 53.050 0.007 0.000 0.861 70 N CB -1.811 36.680 38.487 0.007 0.000 1.039 70 N HN 0.470 nan 8.380 nan 0.000 0.427 71 P HA 0.148 nan 4.420 nan 0.000 0.241 71 P C 0.390 177.696 177.300 0.010 0.000 1.191 71 P CA 0.580 63.682 63.100 0.003 0.000 0.771 71 P CB 0.127 31.829 31.700 0.003 0.000 0.929 72 C N -1.562 117.748 119.300 0.016 0.000 2.558 72 C HA 0.227 4.688 4.460 0.000 0.000 0.288 72 C C 0.961 175.998 174.990 0.078 0.000 1.338 72 C CA -0.025 59.028 59.018 0.058 0.000 1.760 72 C CB -0.247 27.511 27.740 0.030 0.000 2.159 72 C HN 0.081 nan 8.230 nan 0.000 0.518 73 I N 2.268 122.862 120.570 0.040 0.000 2.330 73 I HA 0.275 4.445 4.170 0.000 0.000 0.286 73 I C 1.294 177.396 176.117 -0.024 0.000 1.025 73 I CA 0.210 61.524 61.300 0.024 0.000 1.197 73 I CB 0.219 38.269 38.000 0.085 0.000 1.358 73 I HN 0.276 nan 8.210 nan 0.000 0.467 74 G N 4.524 113.267 108.800 -0.096 0.000 2.683 74 G HA2 0.346 4.306 3.960 0.000 0.000 0.213 74 G HA3 0.346 4.306 3.960 0.000 0.000 0.213 74 G C 0.616 175.468 174.900 -0.080 0.000 1.142 74 G CA 0.256 45.297 45.100 -0.098 0.000 0.793 74 G HN 0.721 nan 8.290 nan 0.000 0.534 75 G N -1.365 107.399 108.800 -0.061 0.000 2.720 75 G HA2 0.478 4.439 3.960 0.000 0.000 0.295 75 G HA3 0.478 4.439 3.960 0.000 0.000 0.295 75 G C -2.086 172.909 174.900 0.158 0.000 1.437 75 G CA -0.392 44.752 45.100 0.073 0.000 0.886 75 G HN 0.349 nan 8.290 nan 0.000 0.509 76 V N 1.798 121.860 119.914 0.246 0.000 2.525 76 V HA 0.421 4.541 4.120 0.000 0.000 0.299 76 V C -0.186 175.941 176.094 0.054 0.000 1.034 76 V CA -0.564 61.805 62.300 0.116 0.000 0.863 76 V CB 1.487 33.314 31.823 0.007 0.000 0.999 76 V HN 0.682 nan 8.190 nan 0.000 0.423 77 I N 5.891 126.490 120.570 0.049 0.000 2.342 77 I HA 0.448 4.619 4.170 0.000 0.000 0.291 77 I C -0.304 175.759 176.117 -0.090 0.000 1.010 77 I CA -0.123 61.132 61.300 -0.075 0.000 1.308 77 I CB 0.905 38.923 38.000 0.030 0.000 1.400 77 I HN 0.350 nan 8.210 nan 0.000 0.488 78 L N 5.218 126.353 121.223 -0.148 0.000 2.303 78 L HA 0.551 4.891 4.340 0.000 0.000 0.266 78 L C -0.573 176.293 176.870 -0.007 0.000 1.011 78 L CA -0.815 53.973 54.840 -0.087 0.000 0.818 78 L CB 1.986 43.964 42.059 -0.136 0.000 1.326 78 L HN 0.388 nan 8.230 nan 0.000 0.435 79 F N -0.534 119.361 119.950 -0.092 0.000 2.403 79 F HA 0.274 4.801 4.527 0.000 0.000 0.326 79 F C 1.390 177.199 175.800 0.014 0.000 1.081 79 F CA -0.113 57.870 58.000 -0.029 0.000 1.041 79 F CB 0.937 39.945 39.000 0.013 0.000 1.234 79 F HN 0.524 nan 8.300 nan 0.000 0.503 80 H N 1.720 120.353 119.070 -0.729 0.000 2.260 80 H HA -0.269 4.288 4.556 0.001 0.000 0.288 80 H C 2.168 177.488 175.328 -0.012 0.000 1.094 80 H CA 2.823 58.663 56.048 -0.348 0.000 1.197 80 H CB -0.214 29.290 29.762 -0.430 0.000 1.346 80 H HN 0.810 nan 8.280 nan 0.000 0.486 81 E N -1.084 119.149 120.200 0.055 0.000 2.086 81 E HA -0.225 4.126 4.350 0.000 0.000 0.200 81 E C 2.005 178.712 176.600 0.178 0.000 1.012 81 E CA 2.146 58.666 56.400 0.201 0.000 0.812 81 E CB -0.193 29.703 29.700 0.327 0.000 0.743 81 E HN 0.623 nan 8.360 nan 0.000 0.453 82 T N 1.455 116.121 114.554 0.187 0.000 2.833 82 T HA -0.151 4.199 4.350 0.000 0.000 0.269 82 T C 1.776 176.550 174.700 0.123 0.000 1.054 82 T CA 1.029 63.245 62.100 0.195 0.000 1.135 82 T CB -0.274 68.658 68.868 0.107 0.000 0.869 82 T HN 0.153 nan 8.240 nan 0.000 0.466 83 L N 0.319 121.484 121.223 -0.097 0.000 2.127 83 L HA -0.068 4.273 4.340 0.000 0.000 0.211 83 L C 1.154 177.721 176.870 -0.504 0.000 1.089 83 L CA 1.673 56.304 54.840 -0.348 0.000 0.757 83 L CB -0.510 41.187 42.059 -0.603 0.000 0.899 83 L HN 0.303 nan 8.230 nan 0.000 0.434 84 Y N -0.961 119.301 120.300 -0.063 0.000 2.571 84 Y HA 0.326 4.876 4.550 0.001 0.000 0.275 84 Y C 0.827 176.691 175.900 -0.061 0.000 1.179 84 Y CA -0.546 57.512 58.100 -0.070 0.000 1.242 84 Y CB -0.180 38.212 38.460 -0.112 0.000 1.126 84 Y HN 0.265 nan 8.280 nan 0.000 0.524 85 Q N 0.428 120.245 119.800 0.030 0.000 2.180 85 Q HA 0.493 4.833 4.340 0.000 0.000 0.241 85 Q C -0.556 175.112 176.000 -0.554 0.000 0.970 85 Q CA -0.864 54.865 55.803 -0.124 0.000 0.919 85 Q CB 1.810 30.584 28.738 0.061 0.000 1.222 85 Q HN 0.140 nan 8.270 nan 0.000 0.482 86 K N -0.091 119.905 120.400 -0.673 0.000 2.340 86 K HA 0.672 4.992 4.320 0.000 0.000 0.244 86 K C -0.977 175.100 176.600 -0.871 0.000 0.973 86 K CA -0.678 55.165 56.287 -0.740 0.000 0.828 86 K CB 1.927 34.236 32.500 -0.319 0.000 1.226 86 K HN 0.636 nan 8.250 nan 0.000 0.437 87 A N 0.657 123.101 122.820 -0.628 0.000 2.249 87 A HA 0.115 4.435 4.320 0.000 0.000 0.281 87 A C 0.358 177.878 177.584 -0.107 0.000 1.127 87 A CA -0.163 51.740 52.037 -0.224 0.000 0.833 87 A CB 0.052 19.053 19.000 0.000 0.000 1.140 87 A HN 0.829 nan 8.150 nan 0.000 0.502 88 D N 0.064 120.460 120.400 -0.007 0.000 2.263 88 D HA -0.130 4.510 4.640 0.000 0.000 0.208 88 D C 0.694 176.993 176.300 -0.002 0.000 0.971 88 D CA 1.682 55.691 54.000 0.016 0.000 0.867 88 D CB -0.181 40.655 40.800 0.061 0.000 0.929 88 D HN 0.694 nan 8.370 nan 0.000 0.492 89 D N -0.973 119.420 120.400 -0.011 0.000 2.319 89 D HA 0.119 4.759 4.640 0.000 0.000 0.230 89 D C 1.544 177.827 176.300 -0.029 0.000 1.094 89 D CA 0.605 54.598 54.000 -0.011 0.000 0.856 89 D CB -0.173 40.625 40.800 -0.003 0.000 0.915 89 D HN 0.180 nan 8.370 nan 0.000 0.517 90 G N 0.346 109.114 108.800 -0.052 0.000 2.234 90 G HA2 -0.360 3.601 3.960 0.000 0.000 0.260 90 G HA3 -0.360 3.601 3.960 0.000 0.000 0.260 90 G C 0.373 175.223 174.900 -0.083 0.000 0.987 90 G CA 0.014 45.076 45.100 -0.064 0.000 0.625 90 G HN 0.479 nan 8.290 nan 0.000 0.532 91 R N 1.252 121.703 120.500 -0.081 0.000 2.389 91 R HA 0.376 4.717 4.340 0.000 0.000 0.295 91 R C -2.452 173.763 176.300 -0.142 0.000 1.075 91 R CA -1.527 54.527 56.100 -0.077 0.000 1.005 91 R CB 0.461 30.740 30.300 -0.035 0.000 0.987 91 R HN 0.145 nan 8.270 nan 0.000 0.452 92 P HA -0.051 nan 4.420 nan 0.000 0.268 92 P C 0.171 177.420 177.300 -0.084 0.000 1.205 92 P CA 0.071 63.081 63.100 -0.151 0.000 0.771 92 P CB 0.340 31.992 31.700 -0.080 0.000 0.858 93 F N 3.919 123.823 119.950 -0.076 0.000 2.154 93 F HA -0.135 4.392 4.527 0.000 0.000 0.301 93 F C -0.523 175.220 175.800 -0.095 0.000 1.087 93 F CA 1.761 59.707 58.000 -0.090 0.000 1.274 93 F CB -2.626 36.310 39.000 -0.106 0.000 1.009 93 F HN 0.448 nan 8.300 nan 0.000 0.485 94 P HA -0.210 nan 4.420 nan 0.000 0.216 94 P C 1.709 179.017 177.300 0.013 0.000 1.150 94 P CA 1.647 64.746 63.100 -0.001 0.000 0.837 94 P CB -0.150 31.512 31.700 -0.063 0.000 0.786 95 Q N -0.276 119.532 119.800 0.014 0.000 2.079 95 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 95 Q C 1.900 177.917 176.000 0.028 0.000 0.974 95 Q CA 1.360 57.170 55.803 0.013 0.000 0.840 95 Q CB -0.420 28.318 28.738 0.000 0.000 0.898 95 Q HN 0.016 nan 8.270 nan 0.000 0.430 96 V N 1.050 120.997 119.914 0.055 0.000 2.287 96 V HA -0.306 3.815 4.120 0.000 0.000 0.248 96 V C 2.251 178.370 176.094 0.042 0.000 1.053 96 V CA 1.790 64.129 62.300 0.065 0.000 1.027 96 V CB -0.502 31.405 31.823 0.141 0.000 0.646 96 V HN 0.397 nan 8.190 nan 0.000 0.447 97 I N -0.438 120.153 120.570 0.036 0.000 2.179 97 I HA -0.251 3.919 4.170 0.000 0.000 0.242 97 I C 2.548 178.679 176.117 0.024 0.000 1.088 97 I CA 1.673 62.983 61.300 0.018 0.000 1.357 97 I CB -0.449 37.553 38.000 0.004 0.000 1.051 97 I HN 0.264 nan 8.210 nan 0.000 0.409 98 K N 0.737 121.151 120.400 0.024 0.000 2.097 98 K HA -0.145 4.176 4.320 0.000 0.000 0.206 98 K C 2.253 178.865 176.600 0.021 0.000 1.049 98 K CA 1.783 58.084 56.287 0.024 0.000 0.933 98 K CB -0.280 32.233 32.500 0.021 0.000 0.717 98 K HN 0.399 nan 8.250 nan 0.000 0.442 99 S N 1.384 117.096 115.700 0.019 0.000 2.419 99 S HA -0.129 4.342 4.470 0.000 0.000 0.233 99 S C 1.493 176.103 174.600 0.017 0.000 1.016 99 S CA 1.059 59.270 58.200 0.017 0.000 0.974 99 S CB -0.117 63.093 63.200 0.017 0.000 0.786 99 S HN 0.223 nan 8.310 nan 0.000 0.492 100 K N 0.685 121.096 120.400 0.019 0.000 2.410 100 K HA 0.339 4.659 4.320 0.000 0.000 0.200 100 K C 1.072 177.683 176.600 0.018 0.000 1.023 100 K CA 0.306 56.604 56.287 0.018 0.000 1.149 100 K CB 0.057 32.570 32.500 0.022 0.000 0.859 100 K HN 0.519 nan 8.250 nan 0.000 0.514 101 G N 0.944 109.754 108.800 0.017 0.000 2.159 101 G HA2 -0.238 3.722 3.960 0.000 0.000 0.256 101 G HA3 -0.238 3.722 3.960 0.000 0.000 0.256 101 G C 0.293 175.204 174.900 0.018 0.000 0.977 101 G CA -0.118 44.991 45.100 0.015 0.000 0.652 101 G HN 0.484 nan 8.290 nan 0.000 0.531 102 G N -1.006 107.809 108.800 0.026 0.000 2.412 102 G HA2 0.683 4.643 3.960 0.000 0.000 0.318 102 G HA3 0.683 4.643 3.960 0.000 0.000 0.318 102 G C -0.063 174.874 174.900 0.061 0.000 1.146 102 G CA -0.052 45.070 45.100 0.037 0.000 0.882 102 G HN 0.854 nan 8.290 nan 0.000 0.501 103 V N 0.947 120.919 119.914 0.097 0.000 2.567 103 V HA 0.294 4.414 4.120 0.000 0.000 0.289 103 V C 0.293 176.552 176.094 0.275 0.000 1.049 103 V CA -0.592 61.810 62.300 0.170 0.000 0.969 103 V CB 1.596 33.526 31.823 0.179 0.000 0.995 103 V HN 0.479 nan 8.190 nan 0.000 0.471 104 V N 3.420 123.425 119.914 0.151 0.000 2.465 104 V HA 0.719 4.840 4.120 0.000 0.000 0.279 104 V C 0.726 176.578 176.094 -0.405 0.000 1.045 104 V CA -0.024 62.251 62.300 -0.041 0.000 0.938 104 V CB 1.174 32.947 31.823 -0.083 0.000 0.986 104 V HN 1.018 nan 8.190 nan 0.000 0.467 105 G N 3.411 111.683 108.800 -0.880 0.000 2.473 105 G HA2 0.752 4.712 3.960 0.000 0.000 0.321 105 G HA3 0.752 4.712 3.960 0.000 0.000 0.321 105 G C -1.600 172.850 174.900 -0.751 0.000 1.200 105 G CA -0.584 43.531 45.100 -1.641 0.000 0.963 105 G HN 0.623 nan 8.290 nan 0.000 0.483 106 I N -0.084 120.129 120.570 -0.595 0.000 2.569 106 I HA 0.437 4.607 4.170 0.000 0.000 0.290 106 I C -0.293 175.666 176.117 -0.264 0.000 1.088 106 I CA -1.119 59.914 61.300 -0.446 0.000 1.047 106 I CB 2.047 39.627 38.000 -0.700 0.000 1.237 106 I HN 0.343 nan 8.210 nan 0.000 0.421 107 K N 6.382 126.687 120.400 -0.158 0.000 2.339 107 K HA 0.294 4.615 4.320 0.000 0.000 0.286 107 K C 0.372 176.944 176.600 -0.046 0.000 1.050 107 K CA 0.134 56.396 56.287 -0.042 0.000 0.956 107 K CB 0.956 33.487 32.500 0.051 0.000 0.990 107 K HN 0.644 nan 8.250 nan 0.000 0.475 108 V N 0.111 120.041 119.914 0.026 0.000 3.605 108 V HA 0.071 4.191 4.120 0.000 0.000 0.284 108 V C 0.296 176.383 176.094 -0.011 0.000 1.386 108 V CA -0.039 62.326 62.300 0.107 0.000 1.053 108 V CB -0.446 31.567 31.823 0.316 0.000 0.857 108 V HN 0.782 nan 8.190 nan 0.000 0.436 109 D N 0.886 121.110 120.400 -0.293 0.000 2.360 109 D HA 0.201 4.841 4.640 0.000 0.000 0.242 109 D C 0.255 176.288 176.300 -0.445 0.000 1.184 109 D CA -0.258 53.238 54.000 -0.840 0.000 0.930 109 D CB 0.696 40.625 40.800 -1.452 0.000 1.161 109 D HN 0.245 nan 8.370 nan 0.000 0.447 110 K N 0.366 120.493 120.400 -0.455 0.000 2.726 110 K HA 0.441 4.761 4.320 0.000 0.000 0.209 110 K C 0.102 176.587 176.600 -0.191 0.000 1.082 110 K CA -0.291 55.868 56.287 -0.214 0.000 1.081 110 K CB 0.613 33.036 32.500 -0.128 0.000 0.830 110 K HN 0.734 nan 8.250 nan 0.000 0.470 111 G N 0.725 109.372 108.800 -0.256 0.000 2.746 111 G HA2 -0.228 3.732 3.960 0.000 0.000 0.685 111 G HA3 -0.228 3.732 3.960 0.000 0.000 0.685 111 G C -0.310 174.488 174.900 -0.171 0.000 1.350 111 G CA -0.559 44.433 45.100 -0.181 0.000 0.837 111 G HN 0.221 nan 8.290 nan 0.000 0.564 112 V N -1.659 118.188 119.914 -0.111 0.000 2.785 112 V HA 0.883 5.003 4.120 0.000 0.000 0.300 112 V C 0.963 177.033 176.094 -0.039 0.000 1.062 112 V CA 0.099 62.358 62.300 -0.069 0.000 1.029 112 V CB 1.207 33.003 31.823 -0.046 0.000 1.024 112 V HN 2.240 nan 8.190 nan 0.000 0.477 113 V N -0.135 119.769 119.914 -0.016 0.000 2.925 113 V HA 0.748 4.869 4.120 0.000 0.000 0.311 113 V C -2.699 173.399 176.094 0.006 0.000 1.104 113 V CA -2.249 60.049 62.300 -0.004 0.000 0.954 113 V CB 1.776 33.602 31.823 0.004 0.000 1.022 113 V HN 0.887 nan 8.190 nan 0.000 0.427 114 P HA 0.325 nan 4.420 nan 0.000 0.271 114 P C -0.880 176.430 177.300 0.017 0.000 1.218 114 P CA -0.142 62.966 63.100 0.012 0.000 0.780 114 P CB 1.174 32.880 31.700 0.010 0.000 0.901 115 L N 2.176 123.411 121.223 0.019 0.000 2.265 115 L HA 0.425 4.765 4.340 0.000 0.000 0.289 115 L C 0.945 177.826 176.870 0.020 0.000 1.033 115 L CA -0.912 53.941 54.840 0.022 0.000 0.814 115 L CB 1.138 43.211 42.059 0.024 0.000 1.203 115 L HN 0.428 nan 8.230 nan 0.000 0.423 116 A N 2.508 125.339 122.820 0.018 0.000 2.483 116 A HA 0.442 4.762 4.320 0.000 0.000 0.238 116 A C 1.291 178.885 177.584 0.016 0.000 1.070 116 A CA 0.695 52.742 52.037 0.016 0.000 0.770 116 A CB 0.075 19.083 19.000 0.014 0.000 1.008 116 A HN 1.143 nan 8.150 nan 0.000 0.497 117 G N 0.702 109.511 108.800 0.015 0.000 2.184 117 G HA2 -0.153 3.808 3.960 0.000 0.000 0.264 117 G HA3 -0.153 3.808 3.960 0.000 0.000 0.264 117 G C 0.503 175.414 174.900 0.017 0.000 0.975 117 G CA 1.394 46.502 45.100 0.014 0.000 0.642 117 G HN 2.256 nan 8.290 nan 0.000 0.536 118 T N -2.524 112.044 114.554 0.023 0.000 2.942 118 T HA 0.591 4.941 4.350 0.000 0.000 0.289 118 T C 0.046 174.770 174.700 0.039 0.000 1.044 118 T CA -0.151 61.968 62.100 0.032 0.000 1.023 118 T CB 1.876 70.763 68.868 0.031 0.000 1.123 118 T HN 0.277 nan 8.240 nan 0.000 0.512 119 N N 0.500 119.233 118.700 0.056 0.000 3.050 119 N HA 0.334 5.074 4.740 0.000 0.000 0.289 119 N C 1.346 176.881 175.510 0.042 0.000 1.209 119 N CA 0.827 53.914 53.050 0.062 0.000 1.154 119 N CB -1.118 37.429 38.487 0.100 0.000 1.444 119 N HN 1.194 nan 8.380 nan 0.000 0.529 120 G N 0.943 109.762 108.800 0.032 0.000 2.179 120 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 120 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 120 G C -0.078 174.835 174.900 0.022 0.000 1.010 120 G CA 0.235 45.349 45.100 0.024 0.000 0.736 120 G HN 0.591 nan 8.290 nan 0.000 0.513 121 E N 0.147 120.361 120.200 0.025 0.000 2.345 121 E HA 0.594 4.944 4.350 0.000 0.000 0.259 121 E C 0.771 177.383 176.600 0.020 0.000 1.117 121 E CA 0.310 56.724 56.400 0.022 0.000 0.913 121 E CB 0.927 30.643 29.700 0.027 0.000 1.057 121 E HN 0.468 nan 8.360 nan 0.000 0.432 122 T N -1.903 112.663 114.554 0.019 0.000 2.865 122 T HA 0.551 4.902 4.350 0.000 0.000 0.294 122 T C -0.242 174.475 174.700 0.028 0.000 1.119 122 T CA -0.789 61.322 62.100 0.019 0.000 1.007 122 T CB 2.003 70.877 68.868 0.009 0.000 1.225 122 T HN 0.393 nan 8.240 nan 0.000 0.515 123 T N -0.631 113.944 114.554 0.035 0.000 2.742 123 T HA 0.729 5.079 4.350 0.000 0.000 0.282 123 T C -1.108 173.630 174.700 0.064 0.000 1.025 123 T CA -0.437 61.701 62.100 0.062 0.000 1.020 123 T CB 1.663 70.573 68.868 0.070 0.000 1.317 123 T HN 0.875 nan 8.240 nan 0.000 0.538 124 T N 1.853 116.485 114.554 0.130 0.000 2.876 124 T HA 0.570 4.920 4.350 0.000 0.000 0.289 124 T C -0.832 173.957 174.700 0.147 0.000 1.014 124 T CA -0.733 61.405 62.100 0.063 0.000 0.986 124 T CB 1.614 70.477 68.868 -0.008 0.000 1.021 124 T HN 0.732 nan 8.240 nan 0.000 0.458 125 Q N 0.605 120.379 119.800 -0.043 0.000 2.240 125 Q HA 0.778 5.118 4.340 0.000 0.000 0.260 125 Q C 0.488 176.397 176.000 -0.151 0.000 1.018 125 Q CA -1.016 54.805 55.803 0.030 0.000 0.898 125 Q CB 1.515 30.260 28.738 0.010 0.000 1.301 125 Q HN 0.874 nan 8.270 nan 0.000 0.469 126 G N -0.226 108.630 108.800 0.094 0.000 2.321 126 G HA2 -0.154 3.807 3.960 0.000 0.000 0.174 126 G HA3 -0.154 3.807 3.960 0.000 0.000 0.174 126 G C 0.356 175.495 174.900 0.397 0.000 1.008 126 G CA -0.006 45.146 45.100 0.087 0.000 0.739 126 G HN 0.494 nan 8.290 nan 0.000 0.502 127 L N 0.681 122.163 121.223 0.432 0.000 2.240 127 L HA 0.176 4.516 4.340 0.000 0.000 0.211 127 L C 0.508 177.482 176.870 0.174 0.000 1.106 127 L CA 0.308 55.326 54.840 0.297 0.000 0.793 127 L CB -0.264 41.909 42.059 0.190 0.000 0.927 127 L HN 0.059 nan 8.230 nan 0.000 0.446 128 D N 1.405 121.887 120.400 0.135 0.000 2.412 128 D HA 0.179 4.819 4.640 0.000 0.000 0.257 128 D C 1.236 177.578 176.300 0.070 0.000 1.217 128 D CA 1.131 55.181 54.000 0.083 0.000 0.897 128 D CB 0.717 41.553 40.800 0.060 0.000 1.132 128 D HN 0.296 nan 8.370 nan 0.000 0.493 129 G N 2.193 111.026 108.800 0.054 0.000 2.203 129 G HA2 -0.339 3.621 3.960 0.000 0.000 0.263 129 G HA3 -0.339 3.621 3.960 0.000 0.000 0.263 129 G C 0.980 175.911 174.900 0.052 0.000 1.012 129 G CA 0.498 45.620 45.100 0.036 0.000 0.749 129 G HN 0.511 nan 8.290 nan 0.000 0.512 130 L N 0.831 122.111 121.223 0.094 0.000 2.141 130 L HA 0.144 4.485 4.340 0.000 0.000 0.209 130 L C 2.701 179.631 176.870 0.101 0.000 1.094 130 L CA 2.920 57.841 54.840 0.136 0.000 0.763 130 L CB -0.701 41.484 42.059 0.209 0.000 0.908 130 L HN 0.361 nan 8.230 nan 0.000 0.437 131 S N -0.672 115.067 115.700 0.066 0.000 2.359 131 S HA -0.212 4.258 4.470 0.000 0.000 0.224 131 S C 1.845 176.462 174.600 0.027 0.000 1.035 131 S CA 1.589 59.817 58.200 0.046 0.000 1.018 131 S CB -0.188 63.030 63.200 0.030 0.000 0.876 131 S HN 0.588 nan 8.310 nan 0.000 0.448 132 E N 0.932 121.137 120.200 0.008 0.000 2.110 132 E HA -0.037 4.314 4.350 0.000 0.000 0.193 132 E C 2.326 178.889 176.600 -0.062 0.000 0.988 132 E CA 0.977 57.365 56.400 -0.021 0.000 0.804 132 E CB -0.178 29.506 29.700 -0.027 0.000 0.745 132 E HN 0.476 nan 8.360 nan 0.000 0.458 133 R N -0.294 120.164 120.500 -0.069 0.000 2.066 133 R HA -0.064 4.276 4.340 0.000 0.000 0.232 133 R C 2.389 178.581 176.300 -0.179 0.000 1.131 133 R CA 1.413 57.385 56.100 -0.214 0.000 0.955 133 R CB -0.695 29.545 30.300 -0.100 0.000 0.851 133 R HN 0.243 nan 8.270 nan 0.000 0.432 134 C N 0.291 119.635 119.300 0.073 0.000 2.413 134 C HA -0.092 4.368 4.460 0.000 0.000 0.276 134 C C 2.958 178.013 174.990 0.109 0.000 1.248 134 C CA 0.810 59.938 59.018 0.183 0.000 1.742 134 C CB -0.992 26.839 27.740 0.151 0.000 2.017 134 C HN 0.608 nan 8.230 nan 0.000 0.481 135 A N -0.208 122.636 122.820 0.040 0.000 1.902 135 A HA -0.256 4.065 4.320 0.000 0.000 0.217 135 A C 2.070 179.667 177.584 0.022 0.000 1.181 135 A CA 2.226 54.280 52.037 0.029 0.000 0.623 135 A CB -0.654 18.352 19.000 0.009 0.000 0.818 135 A HN 0.584 nan 8.150 nan 0.000 0.443 136 Q N -1.165 118.614 119.800 -0.035 0.000 2.046 136 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 136 Q C 1.774 177.809 176.000 0.059 0.000 0.975 136 Q CA 1.954 57.734 55.803 -0.037 0.000 0.836 136 Q CB -0.614 28.039 28.738 -0.143 0.000 0.896 136 Q HN 0.673 nan 8.270 nan 0.000 0.428 137 Y N 0.495 120.848 120.300 0.089 0.000 2.207 137 Y HA -0.186 4.364 4.550 0.000 0.000 0.287 137 Y C 2.214 178.122 175.900 0.012 0.000 1.156 137 Y CA 1.559 59.689 58.100 0.050 0.000 1.182 137 Y CB -0.657 37.826 38.460 0.039 0.000 0.979 137 Y HN 0.132 nan 8.280 nan 0.000 0.521 138 K N 0.960 121.469 120.400 0.181 0.000 2.026 138 K HA -0.167 4.153 4.320 0.000 0.000 0.208 138 K C 1.833 178.479 176.600 0.077 0.000 1.048 138 K CA 1.733 58.083 56.287 0.105 0.000 0.929 138 K CB -0.223 32.327 32.500 0.083 0.000 0.713 138 K HN 0.183 nan 8.250 nan 0.000 0.439 139 K N 0.230 120.674 120.400 0.074 0.000 2.152 139 K HA -0.117 4.203 4.320 0.000 0.000 0.206 139 K C 0.805 177.442 176.600 0.061 0.000 1.048 139 K CA 1.484 57.805 56.287 0.058 0.000 0.933 139 K CB -0.080 32.451 32.500 0.052 0.000 0.721 139 K HN 0.249 nan 8.250 nan 0.000 0.447 140 D N -0.763 119.687 120.400 0.083 0.000 2.319 140 D HA 0.061 4.701 4.640 0.000 0.000 0.230 140 D C 0.972 177.262 176.300 -0.017 0.000 1.094 140 D CA 0.640 54.671 54.000 0.051 0.000 0.856 140 D CB 0.837 41.692 40.800 0.091 0.000 0.915 140 D HN 0.445 nan 8.370 nan 0.000 0.517 141 G N 0.247 109.049 108.800 0.004 0.000 2.218 141 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 141 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 141 G C 0.539 175.423 174.900 -0.027 0.000 0.994 141 G CA -0.054 45.036 45.100 -0.016 0.000 0.637 141 G HN 0.565 nan 8.290 nan 0.000 0.505 142 A N 0.332 123.131 122.820 -0.034 0.000 2.363 142 A HA 0.623 4.943 4.320 0.000 0.000 0.270 142 A C 0.754 178.337 177.584 -0.001 0.000 1.121 142 A CA 0.653 52.644 52.037 -0.077 0.000 0.800 142 A CB 0.431 19.348 19.000 -0.138 0.000 1.052 142 A HN 0.150 nan 8.150 nan 0.000 0.493 143 D N 0.393 120.809 120.400 0.026 0.000 2.479 143 D HA 0.201 4.842 4.640 0.000 0.000 0.216 143 D C -0.306 176.127 176.300 0.222 0.000 1.110 143 D CA 0.818 54.894 54.000 0.126 0.000 0.841 143 D CB 0.417 41.311 40.800 0.157 0.000 1.040 143 D HN 0.561 nan 8.370 nan 0.000 0.505 144 F N 0.175 120.133 119.950 0.013 0.000 2.643 144 F HA 0.801 5.329 4.527 0.001 0.000 0.314 144 F C -1.236 174.587 175.800 0.039 0.000 1.096 144 F CA -1.546 56.468 58.000 0.023 0.000 0.953 144 F CB 1.196 40.202 39.000 0.010 0.000 1.345 144 F HN -0.186 nan 8.300 nan 0.000 0.468 145 A N 1.537 124.479 122.820 0.203 0.000 2.486 145 A HA 0.845 5.165 4.320 0.000 0.000 0.289 145 A C -1.607 176.171 177.584 0.324 0.000 1.176 145 A CA -1.015 51.107 52.037 0.142 0.000 0.757 145 A CB 1.995 21.156 19.000 0.269 0.000 1.337 145 A HN 1.003 nan 8.150 nan 0.000 0.423 146 K N 0.322 120.870 120.400 0.246 0.000 2.468 146 K HA 0.457 4.778 4.320 0.000 0.000 0.252 146 K C -2.151 174.486 176.600 0.062 0.000 0.932 146 K CA -0.409 56.002 56.287 0.206 0.000 0.794 146 K CB 1.755 34.329 32.500 0.123 0.000 1.241 146 K HN 0.753 nan 8.250 nan 0.000 0.428 147 W N 6.182 127.269 121.300 -0.355 0.000 2.830 147 W HA 0.386 5.047 4.660 0.001 0.000 0.335 147 W C -1.716 174.611 176.519 -0.320 0.000 1.043 147 W CA -0.665 56.319 57.345 -0.602 0.000 1.239 147 W CB 1.463 29.940 29.460 -1.638 0.000 1.378 147 W HN 0.693 nan 8.180 nan 0.000 0.456 148 R N 5.329 125.701 120.500 -0.213 0.000 2.255 148 R HA 0.571 4.911 4.340 0.000 0.000 0.326 148 R C -1.121 175.146 176.300 -0.055 0.000 0.986 148 R CA -0.022 56.033 56.100 -0.075 0.000 0.847 148 R CB 0.727 30.972 30.300 -0.092 0.000 1.111 148 R HN 0.438 nan 8.270 nan 0.000 0.452 149 C N 3.990 123.338 119.300 0.080 0.000 2.391 149 C HA 0.597 5.058 4.460 0.000 0.000 0.339 149 C C -0.408 174.602 174.990 0.034 0.000 1.205 149 C CA -0.571 58.498 59.018 0.086 0.000 1.937 149 C CB 1.527 29.349 27.740 0.135 0.000 2.341 149 C HN 0.552 nan 8.230 nan 0.000 0.516 150 V N 4.359 124.285 119.914 0.020 0.000 2.487 150 V HA 0.591 4.711 4.120 0.000 0.000 0.298 150 V C -0.490 175.612 176.094 0.012 0.000 1.028 150 V CA -0.328 61.979 62.300 0.011 0.000 0.860 150 V CB 1.477 33.301 31.823 0.001 0.000 0.991 150 V HN 0.674 nan 8.190 nan 0.000 0.427 151 L N 4.119 125.346 121.223 0.007 0.000 2.354 151 L HA 0.686 5.026 4.340 0.000 0.000 0.269 151 L C -0.369 176.497 176.870 -0.005 0.000 1.005 151 L CA -0.455 54.387 54.840 0.002 0.000 0.819 151 L CB 2.154 44.211 42.059 -0.003 0.000 1.311 151 L HN 0.551 nan 8.230 nan 0.000 0.423 152 K N 2.178 122.573 120.400 -0.008 0.000 2.378 152 K HA 0.622 4.942 4.320 0.000 0.000 0.252 152 K C -1.307 175.270 176.600 -0.039 0.000 0.931 152 K CA -0.553 55.725 56.287 -0.014 0.000 0.794 152 K CB 1.571 34.074 32.500 0.003 0.000 1.181 152 K HN 0.506 nan 8.250 nan 0.000 0.425 153 I N 3.424 123.945 120.570 -0.082 0.000 2.325 153 I HA 0.392 4.563 4.170 0.000 0.000 0.291 153 I C 0.540 176.618 176.117 -0.065 0.000 1.019 153 I CA -0.142 61.071 61.300 -0.146 0.000 1.302 153 I CB 1.404 39.133 38.000 -0.452 0.000 1.401 153 I HN 0.827 nan 8.210 nan 0.000 0.485 154 G N 4.198 112.967 108.800 -0.051 0.000 2.682 154 G HA2 0.212 4.172 3.960 0.000 0.000 0.303 154 G HA3 0.212 4.172 3.960 0.000 0.000 0.303 154 G C 0.166 175.011 174.900 -0.092 0.000 1.341 154 G CA -0.242 44.829 45.100 -0.048 0.000 0.784 154 G HN 0.396 nan 8.290 nan 0.000 0.497 155 E N -0.046 120.039 120.200 -0.191 0.000 2.049 155 E HA -0.142 4.209 4.350 0.000 0.000 0.198 155 E C 1.288 177.725 176.600 -0.271 0.000 1.007 155 E CA 1.466 57.672 56.400 -0.324 0.000 0.809 155 E CB -0.089 29.238 29.700 -0.621 0.000 0.749 155 E HN 0.519 nan 8.360 nan 0.000 0.450 156 H N -0.877 118.200 119.070 0.012 0.000 2.592 156 H HA 0.231 4.787 4.556 0.000 0.000 0.279 156 H C 0.294 175.630 175.328 0.013 0.000 1.089 156 H CA 0.314 56.370 56.048 0.013 0.000 1.150 156 H CB 0.236 30.006 29.762 0.012 0.000 1.575 156 H HN 0.066 nan 8.280 nan 0.000 0.547 157 T N -1.098 113.494 114.554 0.063 0.000 2.906 157 T HA 0.427 4.777 4.350 0.000 0.000 0.295 157 T C -3.170 171.539 174.700 0.014 0.000 1.061 157 T CA -2.312 59.814 62.100 0.043 0.000 1.000 157 T CB 3.375 72.259 68.868 0.027 0.000 1.103 157 T HN -0.165 nan 8.240 nan 0.000 0.486 158 P HA 0.235 nan 4.420 nan 0.000 0.276 158 P C 0.141 177.465 177.300 0.040 0.000 1.230 158 P CA -0.227 62.887 63.100 0.023 0.000 0.776 158 P CB 0.880 32.585 31.700 0.008 0.000 0.888 159 S N 1.987 117.713 115.700 0.044 0.000 2.624 159 S HA 0.364 4.834 4.470 0.000 0.000 0.263 159 S C 1.639 176.258 174.600 0.033 0.000 1.287 159 S CA -0.044 58.183 58.200 0.046 0.000 0.990 159 S CB 0.508 63.735 63.200 0.045 0.000 0.950 159 S HN 0.508 nan 8.310 nan 0.000 0.561 160 A N 0.713 123.552 122.820 0.031 0.000 1.908 160 A HA -0.064 4.257 4.320 0.000 0.000 0.218 160 A C 2.043 179.638 177.584 0.018 0.000 1.181 160 A CA 1.708 53.759 52.037 0.023 0.000 0.627 160 A CB -1.078 17.935 19.000 0.021 0.000 0.818 160 A HN 0.947 nan 8.150 nan 0.000 0.445 161 L N -0.325 120.909 121.223 0.019 0.000 2.017 161 L HA -0.027 4.313 4.340 0.000 0.000 0.208 161 L C 2.664 179.545 176.870 0.019 0.000 1.073 161 L CA 2.279 57.130 54.840 0.018 0.000 0.745 161 L CB -0.838 41.233 42.059 0.019 0.000 0.894 161 L HN 0.325 nan 8.230 nan 0.000 0.432 162 A N -0.242 122.591 122.820 0.021 0.000 1.902 162 A HA -0.182 4.138 4.320 0.000 0.000 0.217 162 A C 2.273 179.865 177.584 0.014 0.000 1.181 162 A CA 2.164 54.214 52.037 0.021 0.000 0.623 162 A CB -0.894 18.120 19.000 0.023 0.000 0.818 162 A HN 0.539 nan 8.150 nan 0.000 0.443 163 I N -0.972 119.604 120.570 0.010 0.000 2.202 163 I HA -0.247 3.923 4.170 0.000 0.000 0.242 163 I C 2.762 178.876 176.117 -0.005 0.000 1.091 163 I CA 1.584 62.883 61.300 -0.000 0.000 1.368 163 I CB -0.330 37.669 38.000 -0.003 0.000 1.058 163 I HN 0.403 nan 8.210 nan 0.000 0.410 164 M N 0.957 120.558 119.600 0.002 0.000 2.086 164 M HA -0.232 4.249 4.480 0.000 0.000 0.261 164 M C 2.203 178.504 176.300 0.002 0.000 1.067 164 M CA 2.105 57.406 55.300 0.002 0.000 1.116 164 M CB -0.664 31.941 32.600 0.009 0.000 1.348 164 M HN 0.154 nan 8.290 nan 0.000 0.407 165 E N 0.847 121.053 120.200 0.010 0.000 2.072 165 E HA -0.155 4.195 4.350 0.000 0.000 0.191 165 E C 1.637 178.244 176.600 0.012 0.000 0.985 165 E CA 1.854 58.263 56.400 0.016 0.000 0.801 165 E CB -0.497 29.219 29.700 0.027 0.000 0.750 165 E HN 0.571 nan 8.360 nan 0.000 0.452 166 N N 0.028 118.736 118.700 0.014 0.000 2.188 166 N HA -0.102 4.638 4.740 0.000 0.000 0.184 166 N C 1.650 177.143 175.510 -0.028 0.000 1.018 166 N CA 1.296 54.359 53.050 0.022 0.000 0.858 166 N CB -0.206 38.299 38.487 0.030 0.000 0.989 166 N HN 0.308 nan 8.380 nan 0.000 0.426 167 A N 1.309 124.099 122.820 -0.049 0.000 1.898 167 A HA -0.152 4.168 4.320 0.000 0.000 0.216 167 A C 2.102 179.602 177.584 -0.139 0.000 1.181 167 A CA 1.534 53.513 52.037 -0.097 0.000 0.620 167 A CB -0.701 18.252 19.000 -0.079 0.000 0.819 167 A HN 0.307 nan 8.150 nan 0.000 0.442 168 N N -0.512 118.129 118.700 -0.098 0.000 2.188 168 N HA -0.112 4.628 4.740 0.000 0.000 0.184 168 N C 1.492 176.861 175.510 -0.235 0.000 1.018 168 N CA 1.422 54.394 53.050 -0.130 0.000 0.858 168 N CB -0.225 38.258 38.487 -0.005 0.000 0.989 168 N HN 0.140 nan 8.380 nan 0.000 0.426 169 V N 0.247 120.068 119.914 -0.155 0.000 2.548 169 V HA -0.054 4.067 4.120 0.000 0.000 0.249 169 V C 1.975 177.808 176.094 -0.435 0.000 1.055 169 V CA 1.141 63.319 62.300 -0.203 0.000 1.065 169 V CB -0.310 31.510 31.823 -0.005 0.000 0.681 169 V HN 0.351 nan 8.190 nan 0.000 0.462 170 L N -0.085 120.927 121.223 -0.352 0.000 2.093 170 L HA -0.090 4.251 4.340 0.000 0.000 0.208 170 L C 2.709 179.391 176.870 -0.313 0.000 1.085 170 L CA 1.545 56.171 54.840 -0.356 0.000 0.755 170 L CB -0.717 41.228 42.059 -0.191 0.000 0.904 170 L HN 0.411 nan 8.230 nan 0.000 0.435 171 A N -0.428 122.147 122.820 -0.408 0.000 1.930 171 A HA -0.156 4.164 4.320 0.000 0.000 0.217 171 A C 2.367 179.623 177.584 -0.548 0.000 1.175 171 A CA 1.085 52.810 52.037 -0.520 0.000 0.627 171 A CB -0.320 18.200 19.000 -0.800 0.000 0.815 171 A HN 0.218 nan 8.150 nan 0.000 0.443 172 R N -1.282 118.888 120.500 -0.550 0.000 2.066 172 R HA -0.148 4.193 4.340 0.000 0.000 0.232 172 R C 2.123 178.258 176.300 -0.275 0.000 1.131 172 R CA 1.818 57.724 56.100 -0.323 0.000 0.955 172 R CB -1.182 28.980 30.300 -0.231 0.000 0.851 172 R HN 0.794 nan 8.270 nan 0.000 0.432 173 Y N 0.996 120.963 120.300 -0.555 0.000 2.224 173 Y HA -0.131 4.420 4.550 0.001 0.000 0.289 173 Y C 2.094 177.830 175.900 -0.273 0.000 1.146 173 Y CA 1.310 59.081 58.100 -0.548 0.000 1.182 173 Y CB -0.420 37.348 38.460 -1.154 0.000 0.983 173 Y HN 0.034 nan 8.280 nan 0.000 0.524 174 A N -0.431 121.962 122.820 -0.711 0.000 1.898 174 A HA -0.145 4.175 4.320 0.000 0.000 0.216 174 A C 2.514 179.896 177.584 -0.336 0.000 1.181 174 A CA 1.695 53.346 52.037 -0.643 0.000 0.620 174 A CB -1.391 17.388 19.000 -0.368 0.000 0.819 174 A HN 0.540 nan 8.150 nan 0.000 0.442 175 S N -0.312 115.257 115.700 -0.219 0.000 2.356 175 S HA -0.120 4.350 4.470 0.000 0.000 0.223 175 S C 1.908 176.464 174.600 -0.073 0.000 1.032 175 S CA 1.482 59.631 58.200 -0.084 0.000 1.005 175 S CB -0.503 62.691 63.200 -0.010 0.000 0.867 175 S HN 0.484 nan 8.310 nan 0.000 0.449 176 I N 0.850 121.362 120.570 -0.097 0.000 2.252 176 I HA -0.198 3.972 4.170 0.000 0.000 0.245 176 I C 2.557 178.645 176.117 -0.048 0.000 1.102 176 I CA 0.815 62.087 61.300 -0.046 0.000 1.385 176 I CB -0.536 37.456 38.000 -0.013 0.000 1.064 176 I HN 0.418 nan 8.210 nan 0.000 0.414 177 C N 0.441 119.665 119.300 -0.127 0.000 2.413 177 C HA -0.186 4.274 4.460 0.000 0.000 0.276 177 C C 2.830 177.796 174.990 -0.041 0.000 1.236 177 C CA 0.932 59.894 59.018 -0.093 0.000 1.735 177 C CB -1.106 26.494 27.740 -0.235 0.000 2.031 177 C HN 0.519 nan 8.230 nan 0.000 0.474 178 Q N -0.208 119.559 119.800 -0.054 0.000 2.291 178 Q HA -0.174 4.167 4.340 0.000 0.000 0.205 178 Q C 2.210 178.216 176.000 0.009 0.000 0.970 178 Q CA 0.903 56.706 55.803 0.001 0.000 0.876 178 Q CB -0.243 28.510 28.738 0.025 0.000 0.935 178 Q HN 0.675 nan 8.270 nan 0.000 0.455 179 Q N 0.362 120.162 119.800 0.001 0.000 2.297 179 Q HA -0.058 4.283 4.340 0.000 0.000 0.204 179 Q C 0.410 176.418 176.000 0.013 0.000 0.962 179 Q CA 0.980 56.787 55.803 0.007 0.000 0.879 179 Q CB 0.078 28.820 28.738 0.008 0.000 0.947 179 Q HN 0.406 nan 8.270 nan 0.000 0.462 180 N N -1.041 117.671 118.700 0.021 0.000 2.238 180 N HA 0.211 4.951 4.740 0.000 0.000 0.222 180 N C 0.302 175.836 175.510 0.041 0.000 1.133 180 N CA 0.504 53.574 53.050 0.033 0.000 0.854 180 N CB 1.215 39.729 38.487 0.046 0.000 1.041 180 N HN 0.216 nan 8.380 nan 0.000 0.510 181 G N 0.777 109.599 108.800 0.037 0.000 2.160 181 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 181 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 181 G C -0.140 174.798 174.900 0.065 0.000 1.008 181 G CA -0.047 45.081 45.100 0.047 0.000 0.724 181 G HN 0.329 nan 8.290 nan 0.000 0.514 182 I N 0.553 121.161 120.570 0.063 0.000 2.378 182 I HA 0.334 4.504 4.170 0.000 0.000 0.291 182 I C 0.638 176.800 176.117 0.076 0.000 0.992 182 I CA -1.152 60.198 61.300 0.083 0.000 1.154 182 I CB 1.966 40.018 38.000 0.087 0.000 1.315 182 I HN -0.139 nan 8.210 nan 0.000 0.448 183 V N 9.097 129.086 119.914 0.124 0.000 2.470 183 V HA 0.153 4.274 4.120 0.000 0.000 0.276 183 V C -1.917 174.248 176.094 0.118 0.000 1.040 183 V CA -1.119 61.243 62.300 0.105 0.000 1.008 183 V CB 0.578 32.463 31.823 0.104 0.000 0.990 183 V HN 0.560 nan 8.190 nan 0.000 0.477 184 P HA 0.388 nan 4.420 nan 0.000 0.293 184 P C -0.637 176.735 177.300 0.120 0.000 1.300 184 P CA -0.359 62.737 63.100 -0.006 0.000 0.792 184 P CB 1.313 32.760 31.700 -0.420 0.000 0.925 185 I N 3.848 124.590 120.570 0.286 0.000 2.312 185 I HA 0.151 4.321 4.170 0.000 0.000 0.291 185 I C 0.340 176.614 176.117 0.262 0.000 1.031 185 I CA -0.894 60.524 61.300 0.197 0.000 1.293 185 I CB 1.434 39.555 38.000 0.201 0.000 1.403 185 I HN 0.025 nan 8.210 nan 0.000 0.484 186 V N 6.866 126.865 119.914 0.142 0.000 2.408 186 V HA 0.137 4.257 4.120 0.000 0.000 0.267 186 V C 0.390 176.515 176.094 0.051 0.000 1.047 186 V CA -0.303 62.067 62.300 0.117 0.000 0.937 186 V CB 0.959 32.767 31.823 -0.025 0.000 0.999 186 V HN 0.703 nan 8.190 nan 0.000 0.472 187 E N 8.040 128.286 120.200 0.076 0.000 2.256 187 E HA 0.340 4.690 4.350 0.000 0.000 0.243 187 E C -2.550 174.076 176.600 0.043 0.000 0.925 187 E CA -1.889 54.541 56.400 0.050 0.000 0.748 187 E CB 1.718 31.457 29.700 0.064 0.000 1.206 187 E HN 0.467 nan 8.360 nan 0.000 0.428 188 P HA 0.176 nan 4.420 nan 0.000 0.219 188 P C -0.753 176.553 177.300 0.011 0.000 1.847 188 P CA -0.321 62.782 63.100 0.004 0.000 1.110 188 P CB 0.134 31.813 31.700 -0.034 0.000 1.839 189 E N 3.273 123.487 120.200 0.023 0.000 2.324 189 E HA 0.190 4.541 4.350 0.000 0.000 0.271 189 E C -0.654 175.955 176.600 0.015 0.000 1.028 189 E CA -0.448 55.968 56.400 0.026 0.000 0.890 189 E CB 0.430 30.149 29.700 0.032 0.000 1.004 189 E HN 0.356 nan 8.360 nan 0.000 0.431 190 I N 6.484 127.061 120.570 0.012 0.000 2.328 190 I HA 0.159 4.329 4.170 0.000 0.000 0.287 190 I C 0.081 176.196 176.117 -0.004 0.000 1.012 190 I CA -0.660 60.636 61.300 -0.006 0.000 1.195 190 I CB 0.819 38.807 38.000 -0.020 0.000 1.350 190 I HN 0.483 nan 8.210 nan 0.000 0.464 191 L N 8.439 129.661 121.223 -0.002 0.000 2.483 191 L HA 0.108 4.448 4.340 0.000 0.000 0.276 191 L C -1.089 175.781 176.870 -0.000 0.000 1.213 191 L CA -0.909 53.935 54.840 0.005 0.000 0.843 191 L CB 0.235 42.307 42.059 0.021 0.000 1.107 191 L HN 0.459 nan 8.230 nan 0.000 0.487 192 P HA 0.042 nan 4.420 nan 0.000 0.255 192 P C -0.387 176.834 177.300 -0.132 0.000 1.248 192 P CA -0.105 62.890 63.100 -0.175 0.000 0.807 192 P CB 0.117 31.473 31.700 -0.575 0.000 1.150 193 D N 0.934 121.346 120.400 0.019 0.000 2.488 193 D HA 0.387 5.027 4.640 0.000 0.000 0.238 193 D C 1.267 177.659 176.300 0.154 0.000 1.138 193 D CA 1.673 55.733 54.000 0.101 0.000 0.873 193 D CB 0.014 40.872 40.800 0.097 0.000 1.183 193 D HN 0.239 nan 8.370 nan 0.000 0.458 194 G N 1.940 110.798 108.800 0.096 0.000 2.423 194 G HA2 0.036 3.996 3.960 0.000 0.000 0.684 194 G HA3 0.036 3.996 3.960 0.000 0.000 0.684 194 G C -0.570 174.300 174.900 -0.050 0.000 1.309 194 G CA -0.301 44.859 45.100 0.100 0.000 0.950 194 G HN 0.539 nan 8.290 nan 0.000 0.587 195 D N -0.856 119.532 120.400 -0.020 0.000 2.463 195 D HA 0.113 4.753 4.640 0.000 0.000 0.224 195 D C 1.020 177.263 176.300 -0.095 0.000 1.174 195 D CA 0.229 54.181 54.000 -0.080 0.000 0.829 195 D CB -0.616 40.174 40.800 -0.017 0.000 0.993 195 D HN 0.859 nan 8.370 nan 0.000 0.497 196 H N -0.009 119.065 119.070 0.007 0.000 2.745 196 H HA 0.320 4.876 4.556 0.000 0.000 0.373 196 H C -0.153 175.189 175.328 0.023 0.000 1.226 196 H CA -0.181 55.871 56.048 0.007 0.000 1.435 196 H CB 0.587 30.345 29.762 -0.006 0.000 1.461 196 H HN 0.082 nan 8.280 nan 0.000 0.616 197 D N 0.623 121.097 120.400 0.123 0.000 2.529 197 D HA 0.039 4.679 4.640 0.000 0.000 0.273 197 D C 1.386 177.711 176.300 0.042 0.000 1.197 197 D CA -0.910 53.153 54.000 0.105 0.000 1.070 197 D CB 0.796 41.711 40.800 0.192 0.000 1.134 197 D HN 0.408 nan 8.370 nan 0.000 0.590 198 L N -0.103 121.007 121.223 -0.189 0.000 2.012 198 L HA -0.144 4.196 4.340 0.000 0.000 0.210 198 L C 2.015 178.834 176.870 -0.085 0.000 1.073 198 L CA 1.981 56.614 54.840 -0.344 0.000 0.748 198 L CB -0.682 40.869 42.059 -0.846 0.000 0.891 198 L HN 0.429 nan 8.230 nan 0.000 0.431 199 K N -1.109 119.290 120.400 -0.001 0.000 2.063 199 K HA -0.240 4.080 4.320 0.000 0.000 0.208 199 K C 2.278 178.925 176.600 0.078 0.000 1.048 199 K CA 1.582 57.898 56.287 0.050 0.000 0.928 199 K CB -0.232 32.306 32.500 0.063 0.000 0.713 199 K HN 0.141 nan 8.250 nan 0.000 0.442 200 R N 1.188 121.734 120.500 0.078 0.000 2.081 200 R HA -0.119 4.221 4.340 0.000 0.000 0.235 200 R C 2.317 178.662 176.300 0.075 0.000 1.131 200 R CA 1.595 57.740 56.100 0.075 0.000 0.960 200 R CB -1.074 29.273 30.300 0.078 0.000 0.856 200 R HN 0.336 nan 8.270 nan 0.000 0.436 201 C N 0.263 119.606 119.300 0.072 0.000 2.429 201 C HA -0.059 4.402 4.460 0.000 0.000 0.277 201 C C 2.650 177.659 174.990 0.032 0.000 1.262 201 C CA 1.317 60.346 59.018 0.018 0.000 1.733 201 C CB -0.906 26.874 27.740 0.067 0.000 2.010 201 C HN 0.675 nan 8.230 nan 0.000 0.483 202 Q N -1.414 118.416 119.800 0.049 0.000 2.050 202 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 202 Q C 2.084 178.130 176.000 0.075 0.000 0.980 202 Q CA 2.212 58.046 55.803 0.051 0.000 0.840 202 Q CB -0.499 28.269 28.738 0.051 0.000 0.898 202 Q HN 0.870 nan 8.270 nan 0.000 0.424 203 Y N 0.276 120.573 120.300 -0.006 0.000 2.097 203 Y HA -0.277 4.273 4.550 0.000 0.000 0.282 203 Y C 2.037 177.931 175.900 -0.011 0.000 1.152 203 Y CA 1.869 59.967 58.100 -0.003 0.000 1.136 203 Y CB -0.385 38.074 38.460 -0.002 0.000 0.975 203 Y HN -0.056 nan 8.280 nan 0.000 0.498 204 V N -0.378 119.611 119.914 0.126 0.000 2.295 204 V HA -0.350 3.770 4.120 0.000 0.000 0.246 204 V C 2.279 178.339 176.094 -0.056 0.000 1.049 204 V CA 2.463 64.773 62.300 0.016 0.000 1.024 204 V CB -1.199 30.632 31.823 0.013 0.000 0.648 204 V HN 0.508 nan 8.190 nan 0.000 0.447 205 T N -0.484 114.051 114.554 -0.032 0.000 2.720 205 T HA -0.231 4.119 4.350 0.000 0.000 0.268 205 T C 1.812 176.486 174.700 -0.043 0.000 1.037 205 T CA 1.782 63.867 62.100 -0.025 0.000 1.144 205 T CB -0.258 68.612 68.868 0.003 0.000 0.864 205 T HN 0.599 nan 8.240 nan 0.000 0.444 206 E N 0.421 120.576 120.200 -0.075 0.000 2.077 206 E HA -0.114 4.236 4.350 0.000 0.000 0.193 206 E C 2.411 178.937 176.600 -0.124 0.000 0.989 206 E CA 0.736 57.081 56.400 -0.092 0.000 0.800 206 E CB 0.059 29.686 29.700 -0.121 0.000 0.746 206 E HN 0.223 nan 8.360 nan 0.000 0.452 207 K N 0.424 120.702 120.400 -0.203 0.000 2.057 207 K HA -0.066 4.254 4.320 0.000 0.000 0.206 207 K C 2.221 178.770 176.600 -0.085 0.000 1.050 207 K CA 0.642 56.822 56.287 -0.178 0.000 0.935 207 K CB -0.569 31.788 32.500 -0.239 0.000 0.715 207 K HN 0.055 nan 8.250 nan 0.000 0.439 208 V N 2.031 121.905 119.914 -0.067 0.000 2.295 208 V HA -0.195 3.926 4.120 0.000 0.000 0.246 208 V C 2.444 178.519 176.094 -0.031 0.000 1.049 208 V CA 1.414 63.689 62.300 -0.042 0.000 1.024 208 V CB -0.448 31.354 31.823 -0.034 0.000 0.648 208 V HN 0.182 nan 8.190 nan 0.000 0.447 209 L N -0.009 121.210 121.223 -0.008 0.000 2.141 209 L HA -0.122 4.219 4.340 0.000 0.000 0.209 209 L C 2.693 179.634 176.870 0.119 0.000 1.094 209 L CA 1.383 56.257 54.840 0.056 0.000 0.763 209 L CB -0.774 41.337 42.059 0.087 0.000 0.908 209 L HN 0.372 nan 8.230 nan 0.000 0.437 210 A N 0.113 122.968 122.820 0.058 0.000 1.930 210 A HA -0.107 4.213 4.320 0.000 0.000 0.217 210 A C 2.533 180.144 177.584 0.046 0.000 1.175 210 A CA 1.570 53.646 52.037 0.065 0.000 0.627 210 A CB -0.520 18.487 19.000 0.010 0.000 0.815 210 A HN 0.384 nan 8.150 nan 0.000 0.443 211 A N -0.580 122.240 122.820 0.001 0.000 1.898 211 A HA 0.055 4.375 4.320 0.000 0.000 0.216 211 A C 2.211 179.764 177.584 -0.052 0.000 1.181 211 A CA 1.619 53.645 52.037 -0.018 0.000 0.620 211 A CB -0.840 18.143 19.000 -0.027 0.000 0.819 211 A HN 0.339 nan 8.150 nan 0.000 0.442 212 V N -1.414 118.438 119.914 -0.102 0.000 2.295 212 V HA -0.283 3.838 4.120 0.000 0.000 0.246 212 V C 2.366 178.248 176.094 -0.352 0.000 1.049 212 V CA 2.033 64.184 62.300 -0.249 0.000 1.024 212 V CB -1.025 30.586 31.823 -0.354 0.000 0.648 212 V HN 0.668 nan 8.190 nan 0.000 0.447 213 Y N 0.225 120.503 120.300 -0.038 0.000 2.373 213 Y HA -0.142 4.408 4.550 0.001 0.000 0.293 213 Y C 2.412 178.303 175.900 -0.015 0.000 1.129 213 Y CA 1.640 59.721 58.100 -0.030 0.000 1.226 213 Y CB -0.287 38.156 38.460 -0.028 0.000 1.000 213 Y HN 0.168 nan 8.280 nan 0.000 0.549 214 K N 0.765 121.212 120.400 0.078 0.000 2.103 214 K HA -0.044 4.276 4.320 0.000 0.000 0.204 214 K C 2.105 178.722 176.600 0.028 0.000 1.052 214 K CA 1.300 57.618 56.287 0.052 0.000 0.945 214 K CB -0.517 32.003 32.500 0.034 0.000 0.722 214 K HN 0.144 nan 8.250 nan 0.000 0.443 215 A N 0.719 123.539 122.820 0.001 0.000 1.930 215 A HA -0.039 4.281 4.320 0.000 0.000 0.217 215 A C 2.166 179.776 177.584 0.045 0.000 1.175 215 A CA 1.370 53.425 52.037 0.030 0.000 0.627 215 A CB -0.626 18.348 19.000 -0.044 0.000 0.815 215 A HN 0.308 nan 8.150 nan 0.000 0.443 216 L N -0.599 120.595 121.223 -0.049 0.000 2.083 216 L HA -0.147 4.193 4.340 0.000 0.000 0.209 216 L C 2.895 179.786 176.870 0.034 0.000 1.083 216 L CA 1.504 56.320 54.840 -0.040 0.000 0.752 216 L CB -0.468 41.540 42.059 -0.085 0.000 0.899 216 L HN 0.529 nan 8.230 nan 0.000 0.433 217 S N -0.245 115.483 115.700 0.047 0.000 2.368 217 S HA -0.177 4.293 4.470 0.000 0.000 0.224 217 S C 1.598 176.173 174.600 -0.042 0.000 1.029 217 S CA 1.349 59.575 58.200 0.043 0.000 0.988 217 S CB -0.145 63.090 63.200 0.058 0.000 0.838 217 S HN 0.383 nan 8.310 nan 0.000 0.462 218 D N 0.512 120.877 120.400 -0.058 0.000 2.178 218 D HA -0.057 4.583 4.640 0.000 0.000 0.201 218 D C 1.259 177.265 176.300 -0.491 0.000 0.980 218 D CA 1.021 54.903 54.000 -0.197 0.000 0.842 218 D CB -0.414 40.314 40.800 -0.119 0.000 0.948 218 D HN 0.617 nan 8.370 nan 0.000 0.472 219 H N -0.103 118.765 119.070 -0.337 0.000 2.524 219 H HA 0.043 4.599 4.556 0.000 0.000 0.280 219 H C -0.004 175.154 175.328 -0.283 0.000 1.018 219 H CA 0.156 55.998 56.048 -0.342 0.000 1.165 219 H CB 0.186 29.851 29.762 -0.161 0.000 1.411 219 H HN 0.273 nan 8.280 nan 0.000 0.569 220 H N -0.740 118.387 119.070 0.096 0.000 2.839 220 H HA -0.147 4.410 4.556 0.001 0.000 0.298 220 H C 0.219 175.604 175.328 0.096 0.000 1.224 220 H CA 0.328 56.425 56.048 0.083 0.000 1.144 220 H CB -2.163 27.637 29.762 0.064 0.000 1.372 220 H HN 0.280 nan 8.280 nan 0.000 0.408 221 I N 0.632 121.291 120.570 0.148 0.000 2.575 221 I HA -0.027 4.143 4.170 0.000 0.000 0.285 221 I C 1.139 177.364 176.117 0.181 0.000 1.085 221 I CA -0.409 60.966 61.300 0.124 0.000 1.403 221 I CB 0.019 38.044 38.000 0.041 0.000 1.409 221 I HN 0.138 nan 8.210 nan 0.000 0.557 222 Y N 6.422 126.749 120.300 0.044 0.000 2.595 222 Y HA 0.264 4.814 4.550 0.000 0.000 0.347 222 Y C 0.841 176.768 175.900 0.046 0.000 1.025 222 Y CA -0.280 57.848 58.100 0.047 0.000 1.295 222 Y CB 0.410 38.893 38.460 0.037 0.000 1.147 222 Y HN 0.507 nan 8.280 nan 0.000 0.515 223 L N 2.917 124.045 121.223 -0.158 0.000 2.081 223 L HA -0.243 4.098 4.340 0.000 0.000 0.212 223 L C 1.653 178.326 176.870 -0.329 0.000 1.080 223 L CA 1.626 56.369 54.840 -0.162 0.000 0.754 223 L CB -0.213 41.816 42.059 -0.049 0.000 0.893 223 L HN 0.515 nan 8.230 nan 0.000 0.433 224 E N 0.218 120.022 120.200 -0.660 0.000 2.267 224 E HA -0.132 4.219 4.350 0.000 0.000 0.197 224 E C 1.746 178.097 176.600 -0.415 0.000 0.998 224 E CA 1.060 57.136 56.400 -0.538 0.000 0.830 224 E CB -0.263 29.079 29.700 -0.597 0.000 0.751 224 E HN 0.453 nan 8.360 nan 0.000 0.491 225 G N 0.419 108.918 108.800 -0.501 0.000 3.609 225 G HA2 0.135 4.095 3.960 0.000 0.000 0.280 225 G HA3 0.135 4.095 3.960 0.000 0.000 0.280 225 G C -0.026 174.852 174.900 -0.037 0.000 1.155 225 G CA 0.272 45.339 45.100 -0.054 0.000 0.876 225 G HN 0.228 nan 8.290 nan 0.000 0.535 226 T N -2.341 112.155 114.554 -0.097 0.000 2.865 226 T HA 0.773 5.123 4.350 0.000 0.000 0.294 226 T C -0.844 173.802 174.700 -0.091 0.000 1.119 226 T CA -0.840 61.221 62.100 -0.065 0.000 1.007 226 T CB 2.331 71.173 68.868 -0.043 0.000 1.225 226 T HN -0.056 nan 8.240 nan 0.000 0.515 227 L N 0.768 121.945 121.223 -0.077 0.000 2.371 227 L HA 0.737 5.077 4.340 0.000 0.000 0.262 227 L C -1.425 175.394 176.870 -0.085 0.000 1.006 227 L CA -1.338 53.430 54.840 -0.119 0.000 0.818 227 L CB 2.263 44.226 42.059 -0.160 0.000 1.354 227 L HN 0.648 nan 8.230 nan 0.000 0.415 228 L N 2.297 123.438 121.223 -0.137 0.000 2.341 228 L HA 0.475 4.816 4.340 0.000 0.000 0.278 228 L C -0.595 176.168 176.870 -0.179 0.000 1.005 228 L CA -0.144 54.622 54.840 -0.124 0.000 0.818 228 L CB 1.444 43.429 42.059 -0.123 0.000 1.259 228 L HN 0.533 nan 8.230 nan 0.000 0.418 229 K N 7.105 127.442 120.400 -0.105 0.000 2.540 229 K HA 0.537 4.857 4.320 0.000 0.000 0.218 229 K C -2.776 173.798 176.600 -0.045 0.000 1.017 229 K CA -1.553 54.682 56.287 -0.086 0.000 1.029 229 K CB 0.987 33.485 32.500 -0.004 0.000 1.348 229 K HN 0.430 nan 8.250 nan 0.000 0.508 230 P HA 0.187 nan 4.420 nan 0.000 0.287 230 P C -1.236 176.163 177.300 0.164 0.000 1.292 230 P CA -0.734 62.376 63.100 0.016 0.000 0.879 230 P CB 1.011 32.693 31.700 -0.030 0.000 1.214 231 N N 0.905 119.695 118.700 0.150 0.000 2.530 231 N HA 0.175 4.915 4.740 0.000 0.000 0.277 231 N C 0.152 175.794 175.510 0.221 0.000 1.168 231 N CA -0.307 52.843 53.050 0.167 0.000 0.979 231 N CB 0.494 39.029 38.487 0.081 0.000 1.141 231 N HN 0.392 nan 8.380 nan 0.000 0.459 232 M N 0.652 120.345 119.600 0.156 0.000 2.228 232 M HA 0.116 4.597 4.480 0.000 0.000 0.326 232 M C -0.044 176.265 176.300 0.014 0.000 1.122 232 M CA -0.618 54.689 55.300 0.012 0.000 1.161 232 M CB 0.967 33.469 32.600 -0.164 0.000 1.437 232 M HN 0.228 nan 8.290 nan 0.000 0.465 233 V N 1.940 121.848 119.914 -0.009 0.000 2.408 233 V HA 0.335 4.455 4.120 0.000 0.000 0.267 233 V C 0.331 176.385 176.094 -0.066 0.000 1.047 233 V CA -0.089 62.200 62.300 -0.018 0.000 0.937 233 V CB 0.232 32.048 31.823 -0.010 0.000 0.999 233 V HN 1.011 nan 8.190 nan 0.000 0.472 234 T N 4.265 118.778 114.554 -0.068 0.000 2.843 234 T HA 0.641 4.991 4.350 0.000 0.000 0.302 234 T C -3.077 171.546 174.700 -0.129 0.000 1.232 234 T CA -1.938 60.090 62.100 -0.119 0.000 1.009 234 T CB 2.585 71.409 68.868 -0.073 0.000 1.254 234 T HN 0.368 nan 8.240 nan 0.000 0.504 235 P HA 0.345 nan 4.420 nan 0.000 0.274 235 P C 0.518 177.664 177.300 -0.256 0.000 1.256 235 P CA -0.062 62.928 63.100 -0.182 0.000 0.795 235 P CB 0.134 31.804 31.700 -0.050 0.000 1.038 236 G N -0.208 108.212 108.800 -0.633 0.000 2.594 236 G HA2 -0.009 3.952 3.960 0.000 0.000 0.243 236 G HA3 -0.009 3.952 3.960 0.000 0.000 0.243 236 G C 0.973 175.710 174.900 -0.272 0.000 1.229 236 G CA -0.117 44.510 45.100 -0.789 0.000 0.843 236 G HN 0.549 nan 8.290 nan 0.000 0.578 237 H N 1.632 120.625 119.070 -0.129 0.000 2.387 237 H HA -0.136 4.420 4.556 0.000 0.000 0.299 237 H C 2.647 177.937 175.328 -0.064 0.000 1.099 237 H CA 1.634 57.644 56.048 -0.064 0.000 1.315 237 H CB -0.219 29.526 29.762 -0.030 0.000 1.380 237 H HN 0.508 nan 8.280 nan 0.000 0.513 238 A N 0.150 122.998 122.820 0.045 0.000 2.238 238 A HA 0.031 4.352 4.320 0.000 0.000 0.208 238 A C 1.216 178.789 177.584 -0.019 0.000 1.177 238 A CA -0.104 51.939 52.037 0.010 0.000 0.804 238 A CB -0.564 18.440 19.000 0.007 0.000 0.823 238 A HN 0.398 nan 8.150 nan 0.000 0.482 239 C N 1.626 120.897 119.300 -0.048 0.000 2.634 239 C HA 0.286 4.747 4.460 0.000 0.000 0.418 239 C C 2.344 177.335 174.990 0.002 0.000 1.373 239 C CA 0.746 59.746 59.018 -0.029 0.000 1.756 239 C CB -0.389 27.336 27.740 -0.024 0.000 2.589 239 C HN 0.675 nan 8.230 nan 0.000 0.602 240 T N 1.833 116.384 114.554 -0.005 0.000 3.067 240 T HA -0.038 4.313 4.350 0.000 0.000 0.261 240 T C 0.691 175.366 174.700 -0.041 0.000 1.110 240 T CA 0.677 62.766 62.100 -0.019 0.000 1.113 240 T CB -0.120 68.734 68.868 -0.022 0.000 0.917 240 T HN 0.854 nan 8.240 nan 0.000 0.499 241 Q N 1.485 121.256 119.800 -0.048 0.000 2.279 241 Q HA 0.268 4.609 4.340 0.000 0.000 0.256 241 Q C -1.024 174.868 176.000 -0.180 0.000 0.937 241 Q CA -0.459 55.241 55.803 -0.171 0.000 0.933 241 Q CB 0.554 29.121 28.738 -0.286 0.000 1.189 241 Q HN 0.330 nan 8.270 nan 0.000 0.417 242 K N 3.825 124.095 120.400 -0.216 0.000 2.234 242 K HA 0.235 4.556 4.320 0.000 0.000 0.277 242 K C -1.211 175.252 176.600 -0.228 0.000 1.038 242 K CA -0.271 55.942 56.287 -0.124 0.000 0.888 242 K CB 0.868 33.306 32.500 -0.102 0.000 1.091 242 K HN 0.495 nan 8.250 nan 0.000 0.467 243 Y N 0.260 120.509 120.300 -0.084 0.000 2.488 243 Y HA 0.143 4.693 4.550 0.000 0.000 0.325 243 Y C 1.140 176.949 175.900 -0.150 0.000 1.204 243 Y CA -0.648 57.400 58.100 -0.088 0.000 1.229 243 Y CB 1.418 39.843 38.460 -0.058 0.000 1.274 243 Y HN 0.567 nan 8.280 nan 0.000 0.493 244 S N -0.240 115.480 115.700 0.033 0.000 2.632 244 S HA 0.144 4.614 4.470 0.000 0.000 0.267 244 S C 0.561 175.110 174.600 -0.086 0.000 1.276 244 S CA -0.639 57.505 58.200 -0.094 0.000 0.998 244 S CB 0.593 63.779 63.200 -0.023 0.000 0.953 244 S HN 0.726 nan 8.310 nan 0.000 0.547 245 H N 0.868 119.966 119.070 0.047 0.000 2.457 245 H HA 0.008 4.565 4.556 0.000 0.000 0.294 245 H C 1.593 176.938 175.328 0.029 0.000 1.064 245 H CA 1.654 57.721 56.048 0.032 0.000 1.330 245 H CB -0.226 29.552 29.762 0.027 0.000 1.395 245 H HN 0.699 nan 8.280 nan 0.000 0.541 246 E N 0.937 121.217 120.200 0.134 0.000 2.106 246 E HA -0.105 4.245 4.350 0.000 0.000 0.192 246 E C 2.170 178.814 176.600 0.073 0.000 0.984 246 E CA 0.727 57.182 56.400 0.092 0.000 0.806 246 E CB -0.021 29.722 29.700 0.072 0.000 0.750 246 E HN 0.585 nan 8.360 nan 0.000 0.458 247 E N 0.047 120.292 120.200 0.075 0.000 2.046 247 E HA -0.090 4.260 4.350 0.000 0.000 0.190 247 E C 2.078 178.698 176.600 0.032 0.000 0.982 247 E CA 0.730 57.175 56.400 0.074 0.000 0.800 247 E CB -0.107 29.678 29.700 0.141 0.000 0.756 247 E HN 0.241 nan 8.360 nan 0.000 0.449 248 I N 1.202 121.787 120.570 0.025 0.000 2.226 248 I HA -0.284 3.886 4.170 0.000 0.000 0.245 248 I C 2.528 178.640 176.117 -0.008 0.000 1.100 248 I CA 0.963 62.254 61.300 -0.015 0.000 1.374 248 I CB -0.293 37.715 38.000 0.013 0.000 1.057 248 I HN 0.097 nan 8.210 nan 0.000 0.413 249 A N 0.339 123.172 122.820 0.022 0.000 1.877 249 A HA -0.261 4.059 4.320 0.000 0.000 0.216 249 A C 2.282 179.888 177.584 0.038 0.000 1.186 249 A CA 1.896 53.944 52.037 0.018 0.000 0.620 249 A CB -0.600 18.425 19.000 0.042 0.000 0.822 249 A HN 0.371 nan 8.150 nan 0.000 0.443 250 M N 0.320 119.947 119.600 0.045 0.000 2.086 250 M HA -0.059 4.422 4.480 0.000 0.000 0.261 250 M C 2.136 178.466 176.300 0.050 0.000 1.067 250 M CA 1.901 57.233 55.300 0.052 0.000 1.116 250 M CB -0.596 32.035 32.600 0.051 0.000 1.348 250 M HN 0.369 nan 8.290 nan 0.000 0.407 251 A N -1.406 121.432 122.820 0.029 0.000 1.898 251 A HA -0.126 4.194 4.320 0.000 0.000 0.216 251 A C 2.193 179.798 177.584 0.035 0.000 1.181 251 A CA 2.204 54.254 52.037 0.021 0.000 0.620 251 A CB -1.328 17.659 19.000 -0.022 0.000 0.819 251 A HN 0.571 nan 8.150 nan 0.000 0.442 252 T N -0.416 114.156 114.554 0.029 0.000 2.701 252 T HA -0.101 4.249 4.350 0.000 0.000 0.263 252 T C 1.891 176.663 174.700 0.120 0.000 1.040 252 T CA 1.623 63.757 62.100 0.056 0.000 1.147 252 T CB -0.411 68.447 68.868 -0.018 0.000 0.865 252 T HN 0.136 nan 8.240 nan 0.000 0.426 253 V N 1.536 121.529 119.914 0.132 0.000 2.427 253 V HA -0.169 3.951 4.120 0.000 0.000 0.248 253 V C 2.778 178.983 176.094 0.184 0.000 1.051 253 V CA 1.870 64.290 62.300 0.200 0.000 1.048 253 V CB -1.093 30.840 31.823 0.184 0.000 0.666 253 V HN 0.530 nan 8.190 nan 0.000 0.456 254 T N 0.444 115.071 114.554 0.122 0.000 2.708 254 T HA -0.168 4.182 4.350 0.000 0.000 0.266 254 T C 2.098 176.858 174.700 0.099 0.000 1.037 254 T CA 1.686 63.848 62.100 0.103 0.000 1.146 254 T CB -0.436 68.476 68.868 0.074 0.000 0.865 254 T HN 0.571 nan 8.240 nan 0.000 0.435 255 A N 1.231 124.099 122.820 0.081 0.000 1.908 255 A HA -0.040 4.281 4.320 0.000 0.000 0.218 255 A C 2.309 179.926 177.584 0.054 0.000 1.181 255 A CA 1.352 53.423 52.037 0.056 0.000 0.627 255 A CB -0.882 18.144 19.000 0.044 0.000 0.818 255 A HN 0.490 nan 8.150 nan 0.000 0.445 256 L N -1.390 119.872 121.223 0.065 0.000 2.056 256 L HA -0.163 4.177 4.340 0.000 0.000 0.207 256 L C 2.825 179.802 176.870 0.179 0.000 1.078 256 L CA 1.447 56.272 54.840 -0.024 0.000 0.749 256 L CB -0.505 41.431 42.059 -0.205 0.000 0.901 256 L HN 0.330 nan 8.230 nan 0.000 0.433 257 R N 0.038 120.744 120.500 0.343 0.000 2.127 257 R HA -0.128 4.212 4.340 0.000 0.000 0.238 257 R C 2.169 178.575 176.300 0.176 0.000 1.134 257 R CA 1.159 57.462 56.100 0.339 0.000 0.975 257 R CB -0.174 30.251 30.300 0.207 0.000 0.865 257 R HN 0.340 nan 8.270 nan 0.000 0.447 258 R N -0.614 119.953 120.500 0.112 0.000 2.310 258 R HA 0.014 4.355 4.340 0.000 0.000 0.202 258 R C 1.291 177.614 176.300 0.038 0.000 0.933 258 R CA 1.333 57.470 56.100 0.061 0.000 1.054 258 R CB 0.481 30.805 30.300 0.042 0.000 0.985 258 R HN 0.326 nan 8.270 nan 0.000 0.489 259 T N -5.048 109.527 114.554 0.034 0.000 3.051 259 T HA 0.159 4.509 4.350 0.000 0.000 0.254 259 T C 0.394 175.020 174.700 -0.123 0.000 0.916 259 T CA -0.297 61.801 62.100 -0.003 0.000 0.894 259 T CB 0.360 69.243 68.868 0.023 0.000 1.251 259 T HN -0.171 nan 8.240 nan 0.000 0.517 260 V N 4.340 124.154 119.914 -0.167 0.000 2.348 260 V HA 0.426 4.546 4.120 0.000 0.000 0.270 260 V C -2.539 173.492 176.094 -0.106 0.000 1.037 260 V CA -2.077 59.953 62.300 -0.450 0.000 0.872 260 V CB 0.649 32.094 31.823 -0.630 0.000 1.002 260 V HN 0.223 nan 8.190 nan 0.000 0.464 261 P HA 0.115 nan 4.420 nan 0.000 0.265 261 P C -2.036 175.349 177.300 0.142 0.000 1.187 261 P CA -0.953 62.110 63.100 -0.062 0.000 0.766 261 P CB 0.154 31.773 31.700 -0.134 0.000 0.820 262 P HA -0.174 nan 4.420 nan 0.000 0.221 262 P C 1.099 178.431 177.300 0.052 0.000 1.145 262 P CA 1.449 64.542 63.100 -0.012 0.000 0.795 262 P CB -0.262 31.359 31.700 -0.132 0.000 0.775 263 A N -0.643 122.192 122.820 0.026 0.000 2.019 263 A HA -0.075 4.246 4.320 0.000 0.000 0.219 263 A C 1.095 178.673 177.584 -0.010 0.000 1.164 263 A CA 0.720 52.754 52.037 -0.006 0.000 0.644 263 A CB -1.334 17.645 19.000 -0.034 0.000 0.805 263 A HN 0.043 nan 8.150 nan 0.000 0.449 264 V N 1.383 121.318 119.914 0.036 0.000 2.493 264 V HA -0.025 4.095 4.120 0.000 0.000 0.292 264 V C 1.661 177.768 176.094 0.022 0.000 1.016 264 V CA 0.949 63.244 62.300 -0.008 0.000 1.097 264 V CB 0.477 32.245 31.823 -0.091 0.000 0.947 264 V HN 0.561 nan 8.190 nan 0.000 0.479 265 T N 3.689 118.177 114.554 -0.109 0.000 2.788 265 T HA 0.095 4.446 4.350 0.000 0.000 0.268 265 T C 0.755 175.358 174.700 -0.162 0.000 1.044 265 T CA 1.423 63.390 62.100 -0.220 0.000 1.139 265 T CB -0.012 68.600 68.868 -0.426 0.000 0.867 265 T HN 0.976 nan 8.240 nan 0.000 0.454 266 G N -0.514 108.194 108.800 -0.153 0.000 2.632 266 G HA2 0.505 4.465 3.960 0.000 0.000 0.292 266 G HA3 0.505 4.465 3.960 0.000 0.000 0.292 266 G C -2.029 172.720 174.900 -0.251 0.000 1.465 266 G CA -0.661 44.345 45.100 -0.156 0.000 0.824 266 G HN 0.063 nan 8.290 nan 0.000 0.509 267 V N 1.338 121.065 119.914 -0.312 0.000 2.350 267 V HA 0.594 4.715 4.120 0.000 0.000 0.285 267 V C 0.189 175.974 176.094 -0.516 0.000 1.014 267 V CA -0.451 61.541 62.300 -0.514 0.000 0.831 267 V CB 1.354 32.724 31.823 -0.754 0.000 1.000 267 V HN 1.056 nan 8.190 nan 0.000 0.433 268 T N 2.025 116.326 114.554 -0.421 0.000 2.929 268 T HA 0.599 4.949 4.350 0.000 0.000 0.331 268 T C -0.424 174.162 174.700 -0.189 0.000 1.120 268 T CA -0.393 61.535 62.100 -0.288 0.000 0.973 268 T CB -0.178 68.549 68.868 -0.236 0.000 1.036 268 T HN 0.128 nan 8.240 nan 0.000 0.502 269 F N 3.289 123.253 119.950 0.024 0.000 2.563 269 F HA 0.381 4.908 4.527 0.000 0.000 0.363 269 F C 0.745 176.708 175.800 0.271 0.000 1.123 269 F CA -1.113 56.966 58.000 0.131 0.000 1.307 269 F CB 0.342 39.450 39.000 0.181 0.000 1.115 269 F HN 0.578 nan 8.300 nan 0.000 0.592 270 L N 0.284 121.767 121.223 0.433 0.000 2.360 270 L HA 0.613 4.953 4.340 0.000 0.000 0.271 270 L C 0.581 177.619 176.870 0.278 0.000 1.057 270 L CA -0.271 54.770 54.840 0.335 0.000 0.803 270 L CB 1.377 43.552 42.059 0.192 0.000 1.207 270 L HN 0.552 nan 8.230 nan 0.000 0.445 271 S N -0.876 114.873 115.700 0.082 0.000 2.539 271 S HA 0.501 4.971 4.470 0.000 0.000 0.221 271 S C 1.127 175.701 174.600 -0.044 0.000 0.987 271 S CA -0.026 58.108 58.200 -0.110 0.000 0.929 271 S CB -0.574 62.284 63.200 -0.570 0.000 0.832 271 S HN 1.606 nan 8.310 nan 0.000 0.492 272 G N 2.066 110.877 108.800 0.018 0.000 2.651 272 G HA2 -0.259 3.701 3.960 0.000 0.000 0.315 272 G HA3 -0.259 3.701 3.960 0.000 0.000 0.315 272 G C 0.748 175.675 174.900 0.046 0.000 1.258 272 G CA 0.144 45.274 45.100 0.049 0.000 1.002 272 G HN 1.383 nan 8.290 nan 0.000 0.551 273 G N 0.249 109.119 108.800 0.117 0.000 3.448 273 G HA2 0.473 4.433 3.960 0.000 0.000 0.261 273 G HA3 0.473 4.433 3.960 0.000 0.000 0.261 273 G C 0.561 175.477 174.900 0.026 0.000 1.173 273 G CA 0.692 45.831 45.100 0.065 0.000 0.835 273 G HN 0.710 nan 8.290 nan 0.000 0.534 274 Q N 0.937 120.740 119.800 0.006 0.000 2.340 274 Q HA 0.368 4.708 4.340 0.000 0.000 0.249 274 Q C 0.725 176.688 176.000 -0.062 0.000 0.957 274 Q CA -0.305 55.486 55.803 -0.021 0.000 0.882 274 Q CB 1.239 29.945 28.738 -0.053 0.000 1.235 274 Q HN 0.384 nan 8.270 nan 0.000 0.439 275 S N 0.839 116.514 115.700 -0.041 0.000 2.600 275 S HA 0.026 4.497 4.470 0.000 0.000 0.265 275 S C 0.713 175.270 174.600 -0.070 0.000 1.325 275 S CA -0.470 57.704 58.200 -0.042 0.000 1.002 275 S CB 0.849 64.040 63.200 -0.015 0.000 0.921 275 S HN 0.682 nan 8.310 nan 0.000 0.554 276 E N 0.640 120.806 120.200 -0.057 0.000 2.049 276 E HA -0.191 4.159 4.350 0.000 0.000 0.198 276 E C 2.015 178.577 176.600 -0.064 0.000 1.007 276 E CA 1.514 57.872 56.400 -0.070 0.000 0.809 276 E CB -0.118 29.564 29.700 -0.030 0.000 0.749 276 E HN 0.645 nan 8.360 nan 0.000 0.450 277 E N 0.642 120.831 120.200 -0.019 0.000 2.051 277 E HA -0.223 4.128 4.350 0.000 0.000 0.192 277 E C 2.022 178.624 176.600 0.004 0.000 0.991 277 E CA 0.924 57.336 56.400 0.020 0.000 0.799 277 E CB -0.194 29.535 29.700 0.050 0.000 0.748 277 E HN 0.338 nan 8.360 nan 0.000 0.449 278 E N 0.468 120.664 120.200 -0.006 0.000 2.097 278 E HA -0.212 4.138 4.350 0.000 0.000 0.196 278 E C 1.954 178.528 176.600 -0.043 0.000 1.000 278 E CA 1.292 57.691 56.400 -0.002 0.000 0.804 278 E CB -0.066 29.655 29.700 0.035 0.000 0.740 278 E HN 0.174 nan 8.360 nan 0.000 0.454 279 A N 0.352 123.117 122.820 -0.091 0.000 1.933 279 A HA -0.158 4.163 4.320 0.000 0.000 0.218 279 A C 2.360 179.950 177.584 0.009 0.000 1.175 279 A CA 1.847 53.802 52.037 -0.135 0.000 0.628 279 A CB -0.467 18.249 19.000 -0.472 0.000 0.814 279 A HN 0.306 nan 8.150 nan 0.000 0.444 280 S N -0.245 115.435 115.700 -0.034 0.000 2.371 280 S HA -0.032 4.438 4.470 0.000 0.000 0.224 280 S C 1.804 176.402 174.600 -0.003 0.000 1.029 280 S CA 1.248 59.385 58.200 -0.104 0.000 0.978 280 S CB -0.441 62.522 63.200 -0.395 0.000 0.833 280 S HN 0.541 nan 8.310 nan 0.000 0.466 281 I N 2.340 122.920 120.570 0.017 0.000 2.226 281 I HA -0.210 3.960 4.170 0.000 0.000 0.245 281 I C 2.125 178.148 176.117 -0.155 0.000 1.100 281 I CA 0.926 62.181 61.300 -0.075 0.000 1.374 281 I CB -0.443 37.344 38.000 -0.355 0.000 1.057 281 I HN 0.244 nan 8.210 nan 0.000 0.413 282 N N 0.733 119.349 118.700 -0.140 0.000 2.142 282 N HA -0.155 4.585 4.740 0.000 0.000 0.186 282 N C 1.847 177.324 175.510 -0.054 0.000 1.023 282 N CA 1.113 54.125 53.050 -0.064 0.000 0.852 282 N CB -0.421 38.052 38.487 -0.023 0.000 0.998 282 N HN 0.202 nan 8.380 nan 0.000 0.424 283 L N 2.131 123.343 121.223 -0.019 0.000 2.046 283 L HA -0.087 4.253 4.340 0.000 0.000 0.208 283 L C 1.893 178.786 176.870 0.038 0.000 1.077 283 L CA 1.600 56.445 54.840 0.008 0.000 0.747 283 L CB -0.951 41.165 42.059 0.094 0.000 0.896 283 L HN 0.216 nan 8.230 nan 0.000 0.432 284 N N -0.210 118.522 118.700 0.053 0.000 2.084 284 N HA -0.218 4.523 4.740 0.000 0.000 0.190 284 N C 1.796 177.342 175.510 0.059 0.000 1.030 284 N CA 1.623 54.724 53.050 0.085 0.000 0.849 284 N CB -0.011 38.569 38.487 0.155 0.000 1.012 284 N HN 0.480 nan 8.380 nan 0.000 0.423 285 A N 1.586 124.426 122.820 0.033 0.000 1.908 285 A HA -0.107 4.214 4.320 0.000 0.000 0.218 285 A C 2.391 180.001 177.584 0.045 0.000 1.181 285 A CA 1.057 53.118 52.037 0.041 0.000 0.627 285 A CB -0.725 18.308 19.000 0.055 0.000 0.818 285 A HN 0.404 nan 8.150 nan 0.000 0.445 286 I N 0.030 120.614 120.570 0.024 0.000 2.264 286 I HA -0.263 3.907 4.170 0.000 0.000 0.248 286 I C 1.936 178.109 176.117 0.092 0.000 1.111 286 I CA 1.214 62.536 61.300 0.037 0.000 1.382 286 I CB -0.364 37.611 38.000 -0.040 0.000 1.060 286 I HN 0.372 nan 8.210 nan 0.000 0.418 287 N N 0.756 119.512 118.700 0.094 0.000 2.457 287 N HA -0.084 4.656 4.740 0.000 0.000 0.180 287 N C 1.255 176.812 175.510 0.077 0.000 1.050 287 N CA 0.829 53.940 53.050 0.102 0.000 0.906 287 N CB 0.133 38.682 38.487 0.103 0.000 0.968 287 N HN 0.446 nan 8.380 nan 0.000 0.445 288 K N -0.031 120.408 120.400 0.065 0.000 2.358 288 K HA 0.127 4.447 4.320 0.000 0.000 0.197 288 K C 0.312 176.942 176.600 0.050 0.000 1.025 288 K CA -0.257 56.062 56.287 0.052 0.000 1.104 288 K CB 0.507 33.034 32.500 0.046 0.000 0.855 288 K HN 0.001 nan 8.250 nan 0.000 0.531 289 C N 2.821 122.157 119.300 0.060 0.000 2.590 289 C HA 0.069 4.529 4.460 0.000 0.000 0.411 289 C C -1.148 173.870 174.990 0.048 0.000 1.420 289 C CA -1.481 57.572 59.018 0.059 0.000 1.643 289 C CB 0.306 28.091 27.740 0.075 0.000 2.528 289 C HN 0.314 nan 8.230 nan 0.000 0.606 290 P HA -0.039 nan 4.420 nan 0.000 0.226 290 P C -0.105 177.208 177.300 0.021 0.000 1.146 290 P CA 1.058 64.174 63.100 0.027 0.000 0.773 290 P CB -0.052 31.663 31.700 0.025 0.000 0.772 291 L N -0.977 120.263 121.223 0.029 0.000 2.439 291 L HA 0.176 4.516 4.340 0.000 0.000 0.261 291 L C 0.614 177.480 176.870 -0.006 0.000 1.153 291 L CA -1.277 53.574 54.840 0.018 0.000 0.808 291 L CB 0.038 42.122 42.059 0.040 0.000 1.126 291 L HN -0.148 nan 8.230 nan 0.000 0.460 292 L N 2.578 123.776 121.223 -0.043 0.000 2.410 292 L HA 0.147 4.488 4.340 0.000 0.000 0.273 292 L C -0.504 176.254 176.870 -0.186 0.000 1.144 292 L CA 0.319 55.098 54.840 -0.101 0.000 0.863 292 L CB -0.047 41.943 42.059 -0.116 0.000 1.140 292 L HN 0.437 nan 8.230 nan 0.000 0.463 293 K N 7.372 127.639 120.400 -0.222 0.000 2.521 293 K HA 0.387 4.707 4.320 0.000 0.000 0.248 293 K C -1.855 174.406 176.600 -0.566 0.000 0.978 293 K CA -1.207 54.841 56.287 -0.399 0.000 0.947 293 K CB 1.241 33.736 32.500 -0.007 0.000 1.165 293 K HN 0.476 nan 8.250 nan 0.000 0.445 294 P HA -0.043 nan 4.420 nan 0.000 0.249 294 P C -0.944 175.961 177.300 -0.659 0.000 1.241 294 P CA 0.196 62.799 63.100 -0.827 0.000 0.781 294 P CB 0.205 31.394 31.700 -0.851 0.000 1.088 295 W N -0.645 120.622 121.300 -0.056 0.000 3.031 295 W HA 0.665 5.325 4.660 0.001 0.000 0.337 295 W C -0.632 175.844 176.519 -0.071 0.000 1.187 295 W CA -1.670 55.624 57.345 -0.085 0.000 1.166 295 W CB 0.962 30.353 29.460 -0.116 0.000 1.437 295 W HN -0.224 nan 8.180 nan 0.000 0.551 296 A N 2.218 125.142 122.820 0.174 0.000 2.477 296 A HA 0.511 4.831 4.320 0.000 0.000 0.246 296 A C -0.589 177.052 177.584 0.095 0.000 1.078 296 A CA -0.007 52.080 52.037 0.083 0.000 0.770 296 A CB 0.208 19.196 19.000 -0.020 0.000 1.011 296 A HN 0.628 nan 8.150 nan 0.000 0.494 297 L N 3.293 124.594 121.223 0.130 0.000 2.337 297 L HA 0.431 4.771 4.340 0.000 0.000 0.269 297 L C 0.471 177.447 176.870 0.176 0.000 1.018 297 L CA -0.151 54.798 54.840 0.183 0.000 0.876 297 L CB 1.210 43.478 42.059 0.349 0.000 1.236 297 L HN 0.906 nan 8.230 nan 0.000 0.436 298 T N 1.523 116.119 114.554 0.071 0.000 2.604 298 T HA 0.681 5.031 4.350 0.000 0.000 0.267 298 T C -0.987 173.751 174.700 0.063 0.000 0.923 298 T CA -0.366 61.765 62.100 0.052 0.000 1.077 298 T CB 1.147 69.911 68.868 -0.173 0.000 1.392 298 T HN 0.204 nan 8.240 nan 0.000 0.531 299 F N -0.116 119.693 119.950 -0.235 0.000 2.541 299 F HA 0.850 5.377 4.527 0.000 0.000 0.331 299 F C 0.095 175.704 175.800 -0.319 0.000 1.057 299 F CA -1.245 56.460 58.000 -0.492 0.000 0.975 299 F CB 1.619 39.842 39.000 -1.295 0.000 1.246 299 F HN 0.367 nan 8.300 nan 0.000 0.484 300 S N 1.500 117.172 115.700 -0.047 0.000 2.440 300 S HA 0.383 4.853 4.470 0.000 0.000 0.142 300 S C -1.838 173.001 174.600 0.398 0.000 1.578 300 S CA -0.403 57.849 58.200 0.086 0.000 1.260 300 S CB -0.669 62.567 63.200 0.060 0.000 1.407 300 S HN 0.494 nan 8.310 nan 0.000 0.392 301 Y N 0.971 121.461 120.300 0.318 0.000 2.308 301 Y HA 0.613 5.164 4.550 0.001 0.000 0.329 301 Y C 1.252 177.249 175.900 0.160 0.000 1.111 301 Y CA -0.658 57.575 58.100 0.221 0.000 1.179 301 Y CB 1.230 39.805 38.460 0.192 0.000 1.201 301 Y HN 0.479 nan 8.280 nan 0.000 0.483 302 G N 2.560 111.512 108.800 0.254 0.000 2.598 302 G HA2 -0.024 3.937 3.960 0.000 0.000 0.225 302 G HA3 -0.024 3.937 3.960 0.000 0.000 0.225 302 G C 1.485 176.456 174.900 0.118 0.000 1.631 302 G CA -0.015 45.176 45.100 0.151 0.000 0.821 302 G HN 0.559 nan 8.290 nan 0.000 0.610 303 R N 0.663 121.203 120.500 0.068 0.000 2.105 303 R HA 0.015 4.355 4.340 0.000 0.000 0.239 303 R C 2.508 178.821 176.300 0.022 0.000 1.135 303 R CA 1.659 57.783 56.100 0.041 0.000 0.967 303 R CB -0.453 29.851 30.300 0.007 0.000 0.861 303 R HN 0.272 nan 8.270 nan 0.000 0.442 304 A N 0.357 123.155 122.820 -0.038 0.000 2.178 304 A HA -0.034 4.286 4.320 0.000 0.000 0.218 304 A C 1.817 179.428 177.584 0.045 0.000 1.157 304 A CA 0.880 52.853 52.037 -0.107 0.000 0.689 304 A CB -0.078 18.614 19.000 -0.512 0.000 0.787 304 A HN 0.412 nan 8.150 nan 0.000 0.465 305 L N -2.607 118.703 121.223 0.144 0.000 2.749 305 L HA 0.092 4.432 4.340 0.000 0.000 0.242 305 L C 2.219 179.228 176.870 0.231 0.000 1.103 305 L CA 0.323 55.289 54.840 0.210 0.000 0.906 305 L CB 0.171 42.425 42.059 0.325 0.000 1.228 305 L HN 0.370 nan 8.230 nan 0.000 0.517 306 Q N -0.570 119.325 119.800 0.159 0.000 2.402 306 Q HA 0.183 4.523 4.340 0.000 0.000 0.231 306 Q C 2.268 178.362 176.000 0.156 0.000 0.888 306 Q CA 0.632 56.531 55.803 0.159 0.000 0.938 306 Q CB 0.332 29.170 28.738 0.167 0.000 1.086 306 Q HN 0.386 nan 8.270 nan 0.000 0.543 307 A N 1.470 124.353 122.820 0.106 0.000 1.883 307 A HA -0.341 3.980 4.320 0.000 0.000 0.222 307 A C 2.234 179.871 177.584 0.089 0.000 1.339 307 A CA 2.550 54.633 52.037 0.077 0.000 0.692 307 A CB -1.106 17.918 19.000 0.040 0.000 0.845 307 A HN 0.307 nan 8.150 nan 0.000 0.467 308 S N -0.700 115.053 115.700 0.088 0.000 2.402 308 S HA 0.074 4.544 4.470 0.000 0.000 0.229 308 S C 2.235 176.913 174.600 0.130 0.000 1.021 308 S CA 1.150 59.404 58.200 0.091 0.000 0.974 308 S CB -0.479 62.765 63.200 0.074 0.000 0.800 308 S HN 0.874 nan 8.310 nan 0.000 0.484 309 A N 1.465 124.384 122.820 0.165 0.000 1.873 309 A HA -0.028 4.293 4.320 0.000 0.000 0.215 309 A C 2.096 179.851 177.584 0.285 0.000 1.186 309 A CA 1.329 53.492 52.037 0.210 0.000 0.616 309 A CB -0.783 18.338 19.000 0.202 0.000 0.823 309 A HN 0.430 nan 8.150 nan 0.000 0.442 310 L N -0.200 121.196 121.223 0.288 0.000 2.127 310 L HA -0.134 4.206 4.340 0.000 0.000 0.211 310 L C 2.249 179.241 176.870 0.204 0.000 1.089 310 L CA 2.503 57.501 54.840 0.263 0.000 0.757 310 L CB -0.397 41.718 42.059 0.093 0.000 0.899 310 L HN 0.446 nan 8.230 nan 0.000 0.434 311 K N -0.993 119.491 120.400 0.141 0.000 2.062 311 K HA -0.076 4.244 4.320 0.000 0.000 0.205 311 K C 2.030 178.694 176.600 0.106 0.000 1.051 311 K CA 1.043 57.382 56.287 0.086 0.000 0.941 311 K CB -0.177 32.360 32.500 0.061 0.000 0.719 311 K HN 0.431 nan 8.250 nan 0.000 0.440 312 A N 0.594 123.505 122.820 0.152 0.000 1.933 312 A HA -0.185 4.135 4.320 0.000 0.000 0.218 312 A C 1.843 179.563 177.584 0.227 0.000 1.175 312 A CA 1.342 53.474 52.037 0.159 0.000 0.628 312 A CB -0.892 18.204 19.000 0.160 0.000 0.814 312 A HN 0.678 nan 8.150 nan 0.000 0.444 313 W N 0.104 121.456 121.300 0.086 0.000 2.352 313 W HA 0.096 4.756 4.660 0.000 0.000 0.322 313 W C 1.767 178.328 176.519 0.069 0.000 1.208 313 W CA 2.283 59.694 57.345 0.111 0.000 1.286 313 W CB -0.795 28.764 29.460 0.163 0.000 1.167 313 W HN 0.738 nan 8.180 nan 0.000 0.469 314 G N -0.521 108.179 108.800 -0.166 0.000 2.196 314 G HA2 -0.155 3.805 3.960 0.000 0.000 0.268 314 G HA3 -0.155 3.805 3.960 0.000 0.000 0.268 314 G C 1.395 175.814 174.900 -0.801 0.000 0.975 314 G CA 1.486 46.355 45.100 -0.385 0.000 0.648 314 G HN 1.661 nan 8.290 nan 0.000 0.538 315 G N -1.742 105.974 108.800 -1.807 0.000 2.194 315 G HA2 -0.163 3.797 3.960 0.000 0.000 0.236 315 G HA3 -0.163 3.797 3.960 0.000 0.000 0.236 315 G C 0.254 174.681 174.900 -0.789 0.000 0.987 315 G CA 0.920 44.984 45.100 -1.726 0.000 0.635 315 G HN 1.043 nan 8.290 nan 0.000 0.520 316 K N 1.220 121.311 120.400 -0.515 0.000 2.276 316 K HA 0.568 4.889 4.320 0.000 0.000 0.285 316 K C 1.319 178.032 176.600 0.189 0.000 1.062 316 K CA -0.299 55.925 56.287 -0.106 0.000 0.918 316 K CB 1.040 33.503 32.500 -0.062 0.000 1.055 316 K HN 0.222 nan 8.250 nan 0.000 0.477 317 K N 1.937 122.430 120.400 0.156 0.000 2.283 317 K HA -0.173 4.147 4.320 0.000 0.000 0.202 317 K C 1.048 177.803 176.600 0.260 0.000 1.048 317 K CA 1.294 57.729 56.287 0.246 0.000 0.948 317 K CB 0.272 32.773 32.500 0.002 0.000 0.742 317 K HN 0.681 nan 8.250 nan 0.000 0.458 318 E N 0.467 120.764 120.200 0.161 0.000 2.418 318 E HA -0.142 4.208 4.350 0.000 0.000 0.197 318 E C 0.682 177.377 176.600 0.157 0.000 1.026 318 E CA 0.911 57.390 56.400 0.131 0.000 0.862 318 E CB -0.213 29.532 29.700 0.076 0.000 0.799 318 E HN 0.389 nan 8.360 nan 0.000 0.518 319 N N 0.349 119.182 118.700 0.222 0.000 2.280 319 N HA 0.050 4.790 4.740 0.000 0.000 0.192 319 N C 1.367 177.045 175.510 0.279 0.000 1.109 319 N CA -0.258 52.930 53.050 0.230 0.000 0.855 319 N CB 0.228 38.854 38.487 0.230 0.000 0.974 319 N HN 0.038 nan 8.380 nan 0.000 0.482 320 L N 1.877 123.286 121.223 0.309 0.000 1.997 320 L HA -0.240 4.100 4.340 0.000 0.000 0.216 320 L C 2.130 179.074 176.870 0.123 0.000 1.074 320 L CA 1.966 56.941 54.840 0.226 0.000 0.763 320 L CB -0.340 41.856 42.059 0.228 0.000 0.890 320 L HN -0.106 nan 8.230 nan 0.000 0.434 321 K N -0.427 120.042 120.400 0.114 0.000 2.097 321 K HA -0.020 4.300 4.320 0.000 0.000 0.206 321 K C 2.027 178.678 176.600 0.085 0.000 1.049 321 K CA 1.495 57.830 56.287 0.081 0.000 0.933 321 K CB -0.664 31.880 32.500 0.073 0.000 0.717 321 K HN 0.517 nan 8.250 nan 0.000 0.442 322 A N 0.225 123.108 122.820 0.105 0.000 1.898 322 A HA -0.019 4.302 4.320 0.000 0.000 0.216 322 A C 2.317 179.971 177.584 0.117 0.000 1.181 322 A CA 1.867 53.964 52.037 0.101 0.000 0.620 322 A CB -0.936 18.127 19.000 0.105 0.000 0.819 322 A HN 0.337 nan 8.150 nan 0.000 0.442 323 A N -0.457 122.454 122.820 0.152 0.000 1.858 323 A HA -0.232 4.088 4.320 0.000 0.000 0.216 323 A C 2.105 179.765 177.584 0.127 0.000 1.190 323 A CA 1.689 53.828 52.037 0.169 0.000 0.617 323 A CB -0.747 18.389 19.000 0.226 0.000 0.827 323 A HN 0.624 nan 8.150 nan 0.000 0.443 324 Q N -1.100 118.751 119.800 0.085 0.000 2.234 324 Q HA -0.241 4.100 4.340 0.000 0.000 0.206 324 Q C 2.003 178.074 176.000 0.117 0.000 0.980 324 Q CA 1.549 57.410 55.803 0.097 0.000 0.869 324 Q CB -0.148 28.616 28.738 0.045 0.000 0.912 324 Q HN 0.737 nan 8.270 nan 0.000 0.436 325 E N 0.977 121.228 120.200 0.084 0.000 2.110 325 E HA -0.189 4.161 4.350 0.000 0.000 0.193 325 E C 1.634 178.266 176.600 0.054 0.000 0.988 325 E CA 1.115 57.548 56.400 0.056 0.000 0.804 325 E CB 0.121 29.853 29.700 0.052 0.000 0.745 325 E HN 0.218 nan 8.360 nan 0.000 0.458 326 E N -0.530 119.723 120.200 0.088 0.000 2.072 326 E HA -0.171 4.179 4.350 0.000 0.000 0.191 326 E C 1.922 178.582 176.600 0.100 0.000 0.985 326 E CA 0.931 57.383 56.400 0.087 0.000 0.801 326 E CB -0.627 29.139 29.700 0.110 0.000 0.750 326 E HN 0.422 nan 8.360 nan 0.000 0.452 327 Y N 1.867 122.170 120.300 0.006 0.000 2.145 327 Y HA -0.214 4.336 4.550 0.001 0.000 0.286 327 Y C 2.226 178.113 175.900 -0.021 0.000 1.145 327 Y CA 1.123 59.215 58.100 -0.013 0.000 1.148 327 Y CB -0.586 37.848 38.460 -0.042 0.000 0.981 327 Y HN -0.198 nan 8.280 nan 0.000 0.507 328 V N 1.175 120.927 119.914 -0.270 0.000 2.332 328 V HA -0.355 3.765 4.120 0.000 0.000 0.248 328 V C 2.296 178.248 176.094 -0.237 0.000 1.055 328 V CA 2.461 64.555 62.300 -0.344 0.000 1.038 328 V CB -0.738 30.997 31.823 -0.146 0.000 0.651 328 V HN 0.361 nan 8.190 nan 0.000 0.450 329 K N -0.246 120.079 120.400 -0.125 0.000 2.063 329 K HA -0.174 4.146 4.320 0.000 0.000 0.208 329 K C 2.366 178.891 176.600 -0.125 0.000 1.048 329 K CA 1.285 57.522 56.287 -0.084 0.000 0.928 329 K CB -0.264 32.220 32.500 -0.027 0.000 0.713 329 K HN 0.273 nan 8.250 nan 0.000 0.442 330 R N 0.443 120.857 120.500 -0.144 0.000 2.115 330 R HA 0.042 4.382 4.340 0.000 0.000 0.226 330 R C 2.207 178.338 176.300 -0.283 0.000 1.100 330 R CA 1.233 57.227 56.100 -0.176 0.000 0.980 330 R CB -0.915 29.335 30.300 -0.082 0.000 0.875 330 R HN 0.249 nan 8.270 nan 0.000 0.445 331 A N 1.261 123.884 122.820 -0.328 0.000 1.873 331 A HA -0.073 4.247 4.320 0.000 0.000 0.215 331 A C 2.348 179.790 177.584 -0.237 0.000 1.186 331 A CA 1.039 52.887 52.037 -0.315 0.000 0.616 331 A CB -0.578 18.169 19.000 -0.420 0.000 0.823 331 A HN 0.178 nan 8.150 nan 0.000 0.442 332 L N -0.679 120.425 121.223 -0.198 0.000 2.017 332 L HA -0.216 4.124 4.340 0.000 0.000 0.208 332 L C 3.129 179.909 176.870 -0.150 0.000 1.073 332 L CA 1.149 55.915 54.840 -0.124 0.000 0.745 332 L CB -0.672 41.339 42.059 -0.081 0.000 0.894 332 L HN 0.443 nan 8.230 nan 0.000 0.432 333 A N 0.374 123.055 122.820 -0.232 0.000 1.865 333 A HA -0.226 4.094 4.320 0.000 0.000 0.217 333 A C 2.074 179.289 177.584 -0.615 0.000 1.191 333 A CA 2.050 53.813 52.037 -0.457 0.000 0.623 333 A CB -0.667 17.991 19.000 -0.569 0.000 0.826 333 A HN 0.465 nan 8.150 nan 0.000 0.444 334 N N -0.198 118.149 118.700 -0.589 0.000 2.309 334 N HA -0.102 4.638 4.740 0.000 0.000 0.182 334 N C 1.925 177.227 175.510 -0.346 0.000 1.018 334 N CA 1.291 53.918 53.050 -0.706 0.000 0.876 334 N CB -0.246 37.377 38.487 -1.440 0.000 0.972 334 N HN 0.516 nan 8.380 nan 0.000 0.434 335 S N 0.724 116.328 115.700 -0.159 0.000 2.402 335 S HA 0.070 4.541 4.470 0.000 0.000 0.229 335 S C 1.965 176.588 174.600 0.039 0.000 1.021 335 S CA 0.439 58.677 58.200 0.063 0.000 0.974 335 S CB 0.005 63.228 63.200 0.037 0.000 0.800 335 S HN 0.205 nan 8.310 nan 0.000 0.484 336 L N 0.844 122.064 121.223 -0.006 0.000 2.131 336 L HA 0.085 4.426 4.340 0.000 0.000 0.206 336 L C 2.988 179.907 176.870 0.081 0.000 1.087 336 L CA 0.972 55.849 54.840 0.062 0.000 0.767 336 L CB -0.719 41.424 42.059 0.139 0.000 0.917 336 L HN 0.390 nan 8.230 nan 0.000 0.441 337 A N 0.344 123.169 122.820 0.009 0.000 1.908 337 A HA -0.273 4.047 4.320 0.000 0.000 0.218 337 A C 2.338 179.969 177.584 0.079 0.000 1.181 337 A CA 1.798 53.858 52.037 0.038 0.000 0.627 337 A CB -1.225 17.709 19.000 -0.110 0.000 0.818 337 A HN 0.709 nan 8.150 nan 0.000 0.445 338 C N -1.538 117.824 119.300 0.103 0.000 2.511 338 C HA 0.194 4.655 4.460 0.000 0.000 0.277 338 C C 1.697 176.748 174.990 0.102 0.000 1.451 338 C CA 0.590 59.692 59.018 0.140 0.000 1.735 338 C CB -1.735 26.118 27.740 0.188 0.000 1.704 338 C HN 0.627 nan 8.230 nan 0.000 0.571 339 Q N 0.107 119.959 119.800 0.087 0.000 2.189 339 Q HA 0.273 4.613 4.340 0.000 0.000 0.223 339 Q C 1.449 177.491 176.000 0.070 0.000 0.828 339 Q CA 0.446 56.291 55.803 0.070 0.000 0.967 339 Q CB 0.802 29.576 28.738 0.060 0.000 1.139 339 Q HN 0.725 nan 8.270 nan 0.000 0.497 340 G N 2.402 111.252 108.800 0.084 0.000 2.221 340 G HA2 -0.300 3.660 3.960 0.000 0.000 0.265 340 G HA3 -0.300 3.660 3.960 0.000 0.000 0.265 340 G C 0.218 175.162 174.900 0.073 0.000 1.041 340 G CA 0.562 45.709 45.100 0.079 0.000 0.807 340 G HN 0.269 nan 8.290 nan 0.000 0.502 341 K N -0.842 119.612 120.400 0.091 0.000 2.676 341 K HA 0.258 4.579 4.320 0.000 0.000 0.205 341 K C -0.311 176.356 176.600 0.112 0.000 1.084 341 K CA -0.611 55.721 56.287 0.075 0.000 1.057 341 K CB 0.957 33.493 32.500 0.059 0.000 0.791 341 K HN 0.351 nan 8.250 nan 0.000 0.484 342 Y N 1.134 121.428 120.300 -0.010 0.000 2.330 342 Y HA 0.299 4.849 4.550 0.001 0.000 0.336 342 Y C -0.769 175.116 175.900 -0.025 0.000 1.036 342 Y CA -0.272 57.815 58.100 -0.022 0.000 1.125 342 Y CB 1.479 39.919 38.460 -0.033 0.000 1.194 342 Y HN -0.126 nan 8.280 nan 0.000 0.469 343 T N 8.910 122.994 114.554 -0.782 0.000 2.906 343 T HA 0.324 4.674 4.350 0.000 0.000 0.302 343 T C -2.741 171.435 174.700 -0.873 0.000 1.002 343 T CA -1.219 60.477 62.100 -0.674 0.000 0.988 343 T CB 1.167 69.860 68.868 -0.290 0.000 0.972 343 T HN 0.481 nan 8.240 nan 0.000 0.447 344 P HA 0.277 nan 4.420 nan 0.000 0.269 344 P C -0.160 177.028 177.300 -0.186 0.000 1.215 344 P CA -0.307 62.543 63.100 -0.417 0.000 0.780 344 P CB 0.741 32.336 31.700 -0.175 0.000 0.898 361 H N 0.548 119.692 119.070 0.122 0.000 2.559 361 H HA 0.376 4.932 4.556 0.001 0.000 0.273 361 H C 1.312 176.667 175.328 0.045 0.000 1.000 361 H CA 1.121 57.212 56.048 0.073 0.000 1.195 361 H CB 0.267 30.052 29.762 0.038 0.000 1.368 361 H HN 0.571 nan 8.280 nan 0.000 0.592 362 A N -0.131 122.756 122.820 0.111 0.000 2.278 362 A HA 0.165 4.486 4.320 0.000 0.000 0.212 362 A C -0.086 177.329 177.584 -0.281 0.000 1.213 362 A CA -0.069 51.914 52.037 -0.091 0.000 0.840 362 A CB -0.174 18.719 19.000 -0.178 0.000 0.866 362 A HN 0.133 nan 8.150 nan 0.000 0.489 363 Y N 0.000 120.305 120.300 0.008 0.000 2.660 363 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 363 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 363 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758