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 2quu_1_C DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAMWRCV 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 KYTPSGQAXX DATA SEQUENCE XXXXXXXXSN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.095 177.300 -0.341 0.000 1.155 1 P CA 0.000 63.010 63.100 -0.151 0.000 0.800 1 P CB 0.000 31.580 31.700 -0.200 0.000 0.726 2 H N 0.653 119.718 119.070 -0.008 0.000 2.489 2 H HA 0.485 5.041 4.556 -0.000 0.000 0.343 2 H C -0.526 174.687 175.328 -0.191 0.000 1.086 2 H CA -0.424 55.565 56.048 -0.098 0.000 1.198 2 H CB 2.643 32.352 29.762 -0.088 0.000 1.490 2 H HN -0.046 nan 8.280 nan 0.000 0.504 3 S N 1.942 117.541 115.700 -0.168 0.000 2.513 3 S HA 0.187 4.656 4.470 -0.001 0.000 0.276 3 S C -0.545 173.796 174.600 -0.432 0.000 1.254 3 S CA -0.450 57.618 58.200 -0.221 0.000 1.053 3 S CB -0.089 63.031 63.200 -0.135 0.000 0.958 3 S HN 0.618 nan 8.310 nan 0.000 0.491 4 H N 3.275 122.281 119.070 -0.106 0.000 2.448 4 H HA 0.341 4.898 4.556 0.000 0.000 0.237 4 H C -2.377 172.885 175.328 -0.109 0.000 1.391 4 H CA -1.296 54.699 56.048 -0.088 0.000 1.477 4 H CB 0.090 29.804 29.762 -0.081 0.000 1.520 4 H HN 0.524 nan 8.280 nan 0.000 0.502 5 P HA -0.153 nan 4.420 nan 0.000 0.255 5 P C 0.570 177.857 177.300 -0.022 0.000 1.132 5 P CA 0.386 63.462 63.100 -0.040 0.000 0.766 5 P CB 0.681 32.355 31.700 -0.043 0.000 0.715 6 A N 4.132 126.938 122.820 -0.023 0.000 1.970 6 A HA 0.085 4.404 4.320 -0.001 0.000 0.216 6 A C 0.733 178.305 177.584 -0.020 0.000 1.170 6 A CA 0.983 53.021 52.037 0.001 0.000 0.645 6 A CB -0.104 18.923 19.000 0.045 0.000 0.816 6 A HN 0.502 nan 8.150 nan 0.000 0.447 7 L N -0.319 120.871 121.223 -0.055 0.000 2.354 7 L HA 0.421 4.761 4.340 -0.001 0.000 0.264 7 L C 0.200 177.006 176.870 -0.107 0.000 1.008 7 L CA -0.827 53.958 54.840 -0.093 0.000 0.819 7 L CB 2.354 44.314 42.059 -0.166 0.000 1.339 7 L HN 0.232 nan 8.230 nan 0.000 0.420 8 T N -2.438 112.059 114.554 -0.095 0.000 2.881 8 T HA 0.358 4.708 4.350 -0.001 0.000 0.278 8 T C -2.115 172.518 174.700 -0.111 0.000 0.982 8 T CA -1.808 60.242 62.100 -0.083 0.000 0.989 8 T CB 1.625 70.461 68.868 -0.054 0.000 1.058 8 T HN 0.288 nan 8.240 nan 0.000 0.529 9 P HA -0.075 nan 4.420 nan 0.000 0.216 9 P C 1.217 178.473 177.300 -0.074 0.000 1.150 9 P CA 1.032 64.081 63.100 -0.086 0.000 0.837 9 P CB 0.057 31.726 31.700 -0.052 0.000 0.786 10 E N -0.500 119.667 120.200 -0.054 0.000 2.077 10 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 10 E C 2.151 178.727 176.600 -0.040 0.000 0.989 10 E CA 1.250 57.628 56.400 -0.036 0.000 0.800 10 E CB -0.877 28.807 29.700 -0.026 0.000 0.746 10 E HN 0.382 nan 8.360 nan 0.000 0.452 11 Q N 0.339 120.103 119.800 -0.059 0.000 2.084 11 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 11 Q C 2.050 178.001 176.000 -0.083 0.000 0.978 11 Q CA 1.221 56.989 55.803 -0.057 0.000 0.844 11 Q CB -0.089 28.610 28.738 -0.066 0.000 0.898 11 Q HN 0.176 nan 8.270 nan 0.000 0.426 12 K N 0.834 121.117 120.400 -0.195 0.000 2.057 12 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 12 K C 2.084 178.693 176.600 0.015 0.000 1.049 12 K CA 1.217 57.300 56.287 -0.339 0.000 0.931 12 K CB -0.097 32.017 32.500 -0.643 0.000 0.714 12 K HN 0.039 nan 8.250 nan 0.000 0.440 13 K N 1.603 122.006 120.400 0.005 0.000 2.063 13 K HA -0.246 4.073 4.320 -0.001 0.000 0.208 13 K C 2.112 178.755 176.600 0.071 0.000 1.048 13 K CA 1.834 58.153 56.287 0.053 0.000 0.928 13 K CB 0.001 32.511 32.500 0.016 0.000 0.713 13 K HN 0.155 nan 8.250 nan 0.000 0.442 14 E N 0.597 120.827 120.200 0.050 0.000 2.051 14 E HA -0.211 4.138 4.350 -0.001 0.000 0.192 14 E C 2.071 178.726 176.600 0.091 0.000 0.991 14 E CA 1.322 57.756 56.400 0.057 0.000 0.799 14 E CB -0.104 29.619 29.700 0.038 0.000 0.748 14 E HN 0.363 nan 8.360 nan 0.000 0.449 15 L N 0.380 121.678 121.223 0.125 0.000 2.056 15 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 15 L C 2.846 179.827 176.870 0.186 0.000 1.078 15 L CA 1.231 56.171 54.840 0.167 0.000 0.749 15 L CB -0.519 41.685 42.059 0.242 0.000 0.901 15 L HN 0.186 nan 8.230 nan 0.000 0.433 16 S N -0.285 115.571 115.700 0.260 0.000 2.356 16 S HA -0.202 4.267 4.470 -0.001 0.000 0.223 16 S C 1.656 176.412 174.600 0.260 0.000 1.032 16 S CA 1.624 59.978 58.200 0.257 0.000 1.005 16 S CB -0.216 63.150 63.200 0.277 0.000 0.867 16 S HN 0.388 nan 8.310 nan 0.000 0.449 17 D N 1.277 121.763 120.400 0.145 0.000 2.117 17 D HA -0.056 4.584 4.640 -0.001 0.000 0.197 17 D C 1.905 178.264 176.300 0.099 0.000 0.987 17 D CA 1.177 55.233 54.000 0.093 0.000 0.829 17 D CB -0.450 40.377 40.800 0.045 0.000 0.961 17 D HN 0.464 nan 8.370 nan 0.000 0.460 18 I N 1.149 121.770 120.570 0.085 0.000 2.179 18 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 18 I C 2.502 178.624 176.117 0.008 0.000 1.088 18 I CA 1.137 62.470 61.300 0.056 0.000 1.357 18 I CB -0.276 37.768 38.000 0.073 0.000 1.051 18 I HN -0.068 nan 8.210 nan 0.000 0.409 19 A N 0.253 123.077 122.820 0.006 0.000 1.883 19 A HA -0.278 4.042 4.320 -0.001 0.000 0.217 19 A C 2.070 179.569 177.584 -0.143 0.000 1.186 19 A CA 1.995 53.969 52.037 -0.104 0.000 0.624 19 A CB -1.101 17.824 19.000 -0.125 0.000 0.822 19 A HN 0.450 nan 8.150 nan 0.000 0.444 20 H N -1.287 117.741 119.070 -0.070 0.000 2.389 20 H HA -0.006 4.549 4.556 -0.001 0.000 0.299 20 H C 2.283 177.566 175.328 -0.075 0.000 1.081 20 H CA 1.667 57.676 56.048 -0.065 0.000 1.345 20 H CB -0.056 29.683 29.762 -0.039 0.000 1.393 20 H HN 0.434 nan 8.280 nan 0.000 0.520 21 R N 0.110 120.639 120.500 0.049 0.000 2.096 21 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 21 R C 2.005 178.261 176.300 -0.073 0.000 1.127 21 R CA 1.230 57.328 56.100 -0.004 0.000 0.968 21 R CB -0.162 30.141 30.300 0.004 0.000 0.861 21 R HN 0.310 nan 8.270 nan 0.000 0.440 22 I N 0.113 120.597 120.570 -0.142 0.000 2.226 22 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 22 I C 1.501 177.468 176.117 -0.249 0.000 1.100 22 I CA 1.080 62.230 61.300 -0.250 0.000 1.374 22 I CB -0.009 37.731 38.000 -0.433 0.000 1.057 22 I HN 0.083 nan 8.210 nan 0.000 0.413 23 V N -1.309 118.475 119.914 -0.217 0.000 3.099 23 V HA 0.528 4.647 4.120 -0.001 0.000 0.356 23 V C 0.867 176.887 176.094 -0.122 0.000 1.364 23 V CA -0.779 61.398 62.300 -0.205 0.000 1.229 23 V CB -1.144 30.547 31.823 -0.219 0.000 1.227 23 V HN 0.168 nan 8.190 nan 0.000 0.493 24 A N 1.495 124.264 122.820 -0.084 0.000 2.520 24 A HA 0.449 4.769 4.320 -0.001 0.000 0.235 24 A C -1.936 175.627 177.584 -0.035 0.000 1.065 24 A CA -0.742 51.274 52.037 -0.034 0.000 0.764 24 A CB -0.678 18.309 19.000 -0.021 0.000 1.002 24 A HN 0.497 nan 8.150 nan 0.000 0.502 25 P HA 0.126 nan 4.420 nan 0.000 0.255 25 P C 1.036 178.338 177.300 0.003 0.000 1.161 25 P CA 2.246 65.346 63.100 0.001 0.000 0.768 25 P CB 0.158 31.863 31.700 0.009 0.000 0.746 26 G N 2.324 111.133 108.800 0.014 0.000 2.195 26 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.246 26 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.246 26 G C 0.038 174.960 174.900 0.037 0.000 0.984 26 G CA -0.176 44.946 45.100 0.037 0.000 0.633 26 G HN 0.529 nan 8.290 nan 0.000 0.525 27 K N 0.209 120.590 120.400 -0.032 0.000 2.156 27 K HA 0.679 4.998 4.320 -0.001 0.000 0.250 27 K C 0.530 176.925 176.600 -0.342 0.000 0.955 27 K CA -0.200 56.025 56.287 -0.104 0.000 0.855 27 K CB 2.037 34.473 32.500 -0.107 0.000 1.101 27 K HN 0.367 nan 8.250 nan 0.000 0.434 28 G N 0.952 109.367 108.800 -0.642 0.000 2.975 28 G HA2 0.635 4.595 3.960 -0.001 0.000 0.291 28 G HA3 0.635 4.595 3.960 -0.001 0.000 0.291 28 G C -1.246 173.105 174.900 -0.915 0.000 1.334 28 G CA -0.798 43.387 45.100 -1.525 0.000 0.843 28 G HN 0.446 nan 8.290 nan 0.000 0.548 29 I N 0.584 120.634 120.570 -0.866 0.000 2.465 29 I HA 0.322 4.492 4.170 -0.001 0.000 0.291 29 I C -0.959 175.198 176.117 0.068 0.000 1.014 29 I CA -0.740 60.410 61.300 -0.248 0.000 1.093 29 I CB 2.092 39.982 38.000 -0.183 0.000 1.267 29 I HN 0.299 nan 8.210 nan 0.000 0.431 30 L N 7.044 128.357 121.223 0.152 0.000 2.278 30 L HA 0.586 4.926 4.340 -0.001 0.000 0.287 30 L C 0.153 177.104 176.870 0.135 0.000 1.072 30 L CA 0.037 55.003 54.840 0.209 0.000 0.819 30 L CB 0.886 43.051 42.059 0.177 0.000 1.176 30 L HN 0.674 nan 8.230 nan 0.000 0.435 31 A N 5.055 127.967 122.820 0.154 0.000 2.478 31 A HA 0.698 5.018 4.320 -0.001 0.000 0.327 31 A C 0.556 178.179 177.584 0.065 0.000 1.431 31 A CA 0.104 52.211 52.037 0.117 0.000 1.014 31 A CB -0.068 19.021 19.000 0.149 0.000 1.143 31 A HN 1.101 nan 8.150 nan 0.000 0.532 32 A N 2.812 125.639 122.820 0.012 0.000 2.793 32 A HA 0.413 4.732 4.320 -0.001 0.000 0.301 32 A C 0.309 177.894 177.584 0.002 0.000 1.172 32 A CA 0.058 52.077 52.037 -0.030 0.000 0.973 32 A CB -0.197 18.716 19.000 -0.145 0.000 1.164 32 A HN 0.680 nan 8.150 nan 0.000 0.542 33 D N -0.355 120.070 120.400 0.041 0.000 2.561 33 D HA 0.158 4.798 4.640 -0.001 0.000 0.232 33 D C -0.300 176.039 176.300 0.063 0.000 1.198 33 D CA -0.142 53.918 54.000 0.100 0.000 0.826 33 D CB -0.262 40.599 40.800 0.102 0.000 0.992 33 D HN 0.362 nan 8.370 nan 0.000 0.490 34 E N 0.539 120.720 120.200 -0.032 0.000 2.360 34 E HA 0.272 4.621 4.350 -0.001 0.000 0.269 34 E C 0.614 176.933 176.600 -0.468 0.000 1.022 34 E CA -0.349 55.959 56.400 -0.153 0.000 0.887 34 E CB 0.833 30.486 29.700 -0.078 0.000 0.990 34 E HN 0.284 nan 8.360 nan 0.000 0.426 35 S N 1.428 116.721 115.700 -0.679 0.000 2.641 35 S HA 0.099 4.568 4.470 -0.001 0.000 0.261 35 S C 1.007 175.280 174.600 -0.545 0.000 1.257 35 S CA -0.423 57.068 58.200 -1.181 0.000 0.983 35 S CB 0.833 63.567 63.200 -0.778 0.000 0.990 35 S HN 0.501 nan 8.310 nan 0.000 0.572 36 T N 0.753 115.072 114.554 -0.392 0.000 2.788 36 T HA 0.032 4.382 4.350 -0.001 0.000 0.268 36 T C 1.995 176.628 174.700 -0.113 0.000 1.044 36 T CA 1.486 63.495 62.100 -0.152 0.000 1.139 36 T CB -1.092 67.748 68.868 -0.048 0.000 0.867 36 T HN 0.818 nan 8.240 nan 0.000 0.454 37 G N 1.549 110.277 108.800 -0.120 0.000 2.394 37 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.215 37 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.215 37 G C 1.937 176.787 174.900 -0.083 0.000 1.165 37 G CA 1.168 46.220 45.100 -0.080 0.000 0.784 37 G HN 0.621 nan 8.290 nan 0.000 0.535 38 S N 0.333 115.964 115.700 -0.115 0.000 2.406 38 S HA 0.015 4.484 4.470 -0.001 0.000 0.228 38 S C 2.150 176.704 174.600 -0.076 0.000 1.020 38 S CA 0.933 59.079 58.200 -0.091 0.000 0.965 38 S CB -0.162 62.975 63.200 -0.104 0.000 0.798 38 S HN 0.125 nan 8.310 nan 0.000 0.488 39 I N 1.846 122.360 120.570 -0.092 0.000 3.564 39 I HA 0.346 4.516 4.170 -0.001 0.000 0.294 39 I C 2.175 178.265 176.117 -0.044 0.000 1.289 39 I CA -0.096 61.170 61.300 -0.058 0.000 1.325 39 I CB -0.528 37.444 38.000 -0.048 0.000 1.039 39 I HN 0.348 nan 8.210 nan 0.000 0.474 40 A N 0.191 122.983 122.820 -0.047 0.000 1.929 40 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 40 A C 2.272 179.835 177.584 -0.036 0.000 1.176 40 A CA 1.339 53.355 52.037 -0.035 0.000 0.628 40 A CB -0.372 18.607 19.000 -0.034 0.000 0.816 40 A HN 0.402 nan 8.150 nan 0.000 0.444 41 K N -0.412 119.966 120.400 -0.037 0.000 2.211 41 K HA -0.055 4.265 4.320 -0.001 0.000 0.203 41 K C 1.995 178.572 176.600 -0.038 0.000 1.050 41 K CA 1.043 57.309 56.287 -0.034 0.000 0.945 41 K CB -0.113 32.369 32.500 -0.030 0.000 0.732 41 K HN 0.378 nan 8.250 nan 0.000 0.451 42 R N 0.548 121.023 120.500 -0.042 0.000 2.200 42 R HA 0.063 4.403 4.340 -0.001 0.000 0.208 42 R C 2.121 178.381 176.300 -0.067 0.000 1.033 42 R CA 0.611 56.680 56.100 -0.050 0.000 1.000 42 R CB -0.106 30.162 30.300 -0.052 0.000 0.906 42 R HN 0.197 nan 8.270 nan 0.000 0.462 43 L N 0.216 121.403 121.223 -0.060 0.000 2.127 43 L HA -0.044 4.295 4.340 -0.001 0.000 0.203 43 L C 2.388 179.211 176.870 -0.078 0.000 1.080 43 L CA 0.727 55.528 54.840 -0.064 0.000 0.768 43 L CB -0.255 41.786 42.059 -0.030 0.000 0.924 43 L HN 0.041 nan 8.230 nan 0.000 0.444 44 Q N 0.474 120.238 119.800 -0.060 0.000 2.436 44 Q HA -0.114 4.226 4.340 -0.001 0.000 0.209 44 Q C 2.145 178.108 176.000 -0.062 0.000 0.965 44 Q CA 1.426 57.193 55.803 -0.060 0.000 0.910 44 Q CB -0.163 28.548 28.738 -0.045 0.000 0.980 44 Q HN 0.505 nan 8.270 nan 0.000 0.491 45 S N -0.603 115.061 115.700 -0.060 0.000 2.461 45 S HA -0.047 4.422 4.470 -0.001 0.000 0.228 45 S C 1.403 175.963 174.600 -0.067 0.000 1.005 45 S CA 0.670 58.838 58.200 -0.054 0.000 0.942 45 S CB -0.416 62.758 63.200 -0.044 0.000 0.776 45 S HN 0.573 nan 8.310 nan 0.000 0.514 46 I N -2.663 117.851 120.570 -0.094 0.000 3.856 46 I HA 0.588 4.757 4.170 -0.001 0.000 0.330 46 I C 0.789 176.806 176.117 -0.166 0.000 1.546 46 I CA -0.354 60.870 61.300 -0.127 0.000 1.132 46 I CB -0.237 37.672 38.000 -0.152 0.000 1.157 46 I HN 0.196 nan 8.210 nan 0.000 0.440 47 G N 2.137 110.860 108.800 -0.129 0.000 2.370 47 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.293 47 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.293 47 G C -0.151 174.647 174.900 -0.170 0.000 0.992 47 G CA 0.643 45.666 45.100 -0.129 0.000 1.247 47 G HN 0.522 nan 8.290 nan 0.000 0.505 48 T N -0.027 114.429 114.554 -0.162 0.000 2.928 48 T HA 0.439 4.789 4.350 -0.001 0.000 0.296 48 T C 0.015 174.661 174.700 -0.090 0.000 1.000 48 T CA -0.535 61.458 62.100 -0.178 0.000 0.989 48 T CB 2.051 70.751 68.868 -0.281 0.000 1.005 48 T HN 0.546 nan 8.240 nan 0.000 0.442 49 E N 2.591 122.753 120.200 -0.064 0.000 2.413 49 E HA 0.020 4.369 4.350 -0.001 0.000 0.263 49 E C 0.055 176.659 176.600 0.007 0.000 1.015 49 E CA -0.355 56.029 56.400 -0.026 0.000 0.916 49 E CB 0.441 30.129 29.700 -0.020 0.000 0.947 49 E HN 0.374 nan 8.360 nan 0.000 0.440 50 N N 3.566 122.273 118.700 0.011 0.000 2.807 50 N HA 0.047 4.786 4.740 -0.001 0.000 0.259 50 N C -1.313 174.225 175.510 0.047 0.000 1.149 50 N CA -0.012 53.057 53.050 0.032 0.000 1.042 50 N CB 0.060 38.554 38.487 0.013 0.000 1.367 50 N HN 0.511 nan 8.380 nan 0.000 0.516 51 T N -1.763 112.834 114.554 0.071 0.000 2.942 51 T HA 0.304 4.654 4.350 -0.001 0.000 0.289 51 T C 1.023 175.788 174.700 0.108 0.000 1.044 51 T CA -0.754 61.392 62.100 0.077 0.000 1.023 51 T CB 1.918 70.827 68.868 0.069 0.000 1.123 51 T HN 0.282 nan 8.240 nan 0.000 0.512 52 E N -0.095 120.168 120.200 0.106 0.000 2.110 52 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 52 E C 1.729 178.422 176.600 0.155 0.000 0.988 52 E CA 1.274 57.752 56.400 0.130 0.000 0.804 52 E CB 0.045 29.816 29.700 0.117 0.000 0.745 52 E HN 0.772 nan 8.360 nan 0.000 0.458 53 E N 0.864 121.149 120.200 0.142 0.000 2.106 53 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 53 E C 1.696 178.438 176.600 0.235 0.000 0.984 53 E CA 1.336 57.837 56.400 0.167 0.000 0.806 53 E CB -0.141 29.633 29.700 0.124 0.000 0.750 53 E HN 0.202 nan 8.360 nan 0.000 0.458 54 N N 0.376 119.211 118.700 0.226 0.000 2.142 54 N HA -0.093 4.646 4.740 -0.001 0.000 0.186 54 N C 1.788 177.527 175.510 0.382 0.000 1.023 54 N CA 1.037 54.288 53.050 0.335 0.000 0.852 54 N CB -0.202 38.450 38.487 0.275 0.000 0.998 54 N HN 0.206 nan 8.380 nan 0.000 0.424 55 R N 0.789 121.454 120.500 0.273 0.000 2.075 55 R HA 0.003 4.343 4.340 -0.001 0.000 0.232 55 R C 2.294 178.734 176.300 0.233 0.000 1.126 55 R CA 0.697 56.945 56.100 0.247 0.000 0.963 55 R CB -0.185 30.227 30.300 0.186 0.000 0.858 55 R HN 0.222 nan 8.270 nan 0.000 0.435 56 R N 0.259 120.913 120.500 0.256 0.000 2.073 56 R HA -0.177 4.162 4.340 -0.001 0.000 0.234 56 R C 2.105 178.558 176.300 0.254 0.000 1.134 56 R CA 1.617 57.895 56.100 0.296 0.000 0.952 56 R CB -0.352 30.114 30.300 0.276 0.000 0.850 56 R HN 0.135 nan 8.270 nan 0.000 0.433 57 F N 0.392 120.412 119.950 0.116 0.000 2.095 57 F HA -0.289 4.238 4.527 -0.001 0.000 0.298 57 F C 2.130 177.825 175.800 -0.175 0.000 1.104 57 F CA 1.859 59.878 58.000 0.032 0.000 1.232 57 F CB -0.664 38.405 39.000 0.115 0.000 0.987 57 F HN 0.101 nan 8.300 nan 0.000 0.475 58 Y N 1.052 121.184 120.300 -0.281 0.000 2.114 58 Y HA -0.214 4.335 4.550 -0.001 0.000 0.284 58 Y C 2.537 178.144 175.900 -0.489 0.000 1.143 58 Y CA 1.899 59.617 58.100 -0.637 0.000 1.135 58 Y CB -0.737 37.431 38.460 -0.487 0.000 0.980 58 Y HN -0.105 nan 8.280 nan 0.000 0.499 59 R N 0.573 120.798 120.500 -0.459 0.000 2.091 59 R HA -0.208 4.132 4.340 -0.001 0.000 0.238 59 R C 2.452 178.298 176.300 -0.757 0.000 1.136 59 R CA 1.850 57.571 56.100 -0.632 0.000 0.959 59 R CB -0.956 29.073 30.300 -0.450 0.000 0.856 59 R HN 0.650 nan 8.270 nan 0.000 0.437 60 Q N 0.284 119.745 119.800 -0.565 0.000 2.084 60 Q HA -0.165 4.175 4.340 -0.001 0.000 0.202 60 Q C 2.022 177.730 176.000 -0.486 0.000 0.978 60 Q CA 1.662 57.214 55.803 -0.419 0.000 0.844 60 Q CB -0.245 28.439 28.738 -0.090 0.000 0.898 60 Q HN 0.449 nan 8.270 nan 0.000 0.426 61 L N 0.236 121.071 121.223 -0.647 0.000 2.013 61 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 61 L C 2.155 178.724 176.870 -0.501 0.000 1.073 61 L CA 1.383 55.861 54.840 -0.603 0.000 0.753 61 L CB -0.165 41.457 42.059 -0.728 0.000 0.890 61 L HN 0.354 nan 8.230 nan 0.000 0.432 62 L N -0.832 119.978 121.223 -0.689 0.000 2.044 62 L HA -0.192 4.148 4.340 -0.001 0.000 0.205 62 L C 2.504 179.075 176.870 -0.498 0.000 1.075 62 L CA 0.969 55.342 54.840 -0.779 0.000 0.747 62 L CB -0.479 40.963 42.059 -1.029 0.000 0.903 62 L HN 0.298 nan 8.230 nan 0.000 0.435 63 L N -0.340 120.603 121.223 -0.468 0.000 2.141 63 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 63 L C 2.174 178.951 176.870 -0.155 0.000 1.094 63 L CA 1.624 56.278 54.840 -0.310 0.000 0.763 63 L CB -0.828 40.961 42.059 -0.450 0.000 0.908 63 L HN 0.424 nan 8.230 nan 0.000 0.437 64 T N -2.434 112.025 114.554 -0.158 0.000 3.278 64 T HA 0.472 4.822 4.350 -0.001 0.000 0.251 64 T C 0.634 175.310 174.700 -0.041 0.000 1.039 64 T CA -0.143 61.913 62.100 -0.074 0.000 0.935 64 T CB -0.184 68.642 68.868 -0.071 0.000 1.034 64 T HN 0.183 nan 8.240 nan 0.000 0.575 65 A N 2.336 125.155 122.820 -0.002 0.000 2.448 65 A HA 0.427 4.746 4.320 -0.001 0.000 0.239 65 A C 0.534 178.138 177.584 0.033 0.000 1.080 65 A CA -0.435 51.636 52.037 0.056 0.000 0.779 65 A CB -0.243 18.883 19.000 0.210 0.000 1.026 65 A HN 0.796 nan 8.150 nan 0.000 0.499 66 D N 0.246 120.659 120.400 0.021 0.000 2.364 66 D HA 0.016 4.656 4.640 -0.001 0.000 0.236 66 D C 0.043 176.347 176.300 0.006 0.000 1.221 66 D CA 0.011 54.017 54.000 0.010 0.000 0.891 66 D CB 0.396 41.199 40.800 0.006 0.000 1.190 66 D HN 0.427 nan 8.370 nan 0.000 0.449 67 D N -0.171 120.232 120.400 0.005 0.000 2.411 67 D HA -0.123 4.516 4.640 -0.001 0.000 0.226 67 D C 1.626 177.924 176.300 -0.003 0.000 0.988 67 D CA 0.525 54.527 54.000 0.004 0.000 0.938 67 D CB -0.075 40.728 40.800 0.005 0.000 0.883 67 D HN 0.432 nan 8.370 nan 0.000 0.525 68 R N 0.189 120.682 120.500 -0.012 0.000 2.152 68 R HA -0.085 4.254 4.340 -0.001 0.000 0.232 68 R C 2.304 178.584 176.300 -0.034 0.000 1.117 68 R CA 0.827 56.914 56.100 -0.023 0.000 0.981 68 R CB -0.042 30.239 30.300 -0.032 0.000 0.870 68 R HN 0.227 nan 8.270 nan 0.000 0.451 69 V N -1.572 118.317 119.914 -0.042 0.000 3.129 69 V HA -0.038 4.081 4.120 -0.001 0.000 0.259 69 V C 1.235 177.328 176.094 -0.001 0.000 1.116 69 V CA 1.105 63.375 62.300 -0.050 0.000 1.127 69 V CB -0.368 31.413 31.823 -0.071 0.000 0.742 69 V HN 0.080 nan 8.190 nan 0.000 0.474 70 N N 2.502 121.206 118.700 0.006 0.000 2.037 70 N HA -0.116 4.623 4.740 -0.001 0.000 0.196 70 N C -0.373 175.144 175.510 0.012 0.000 1.034 70 N CA 2.628 55.686 53.050 0.013 0.000 0.861 70 N CB -1.748 36.745 38.487 0.010 0.000 1.039 70 N HN 0.517 nan 8.380 nan 0.000 0.427 71 P HA 0.140 nan 4.420 nan 0.000 0.237 71 P C 0.423 177.737 177.300 0.022 0.000 1.178 71 P CA 0.715 63.822 63.100 0.011 0.000 0.766 71 P CB 0.041 31.747 31.700 0.010 0.000 0.876 72 C N -0.591 118.728 119.300 0.033 0.000 2.527 72 C HA 0.222 4.682 4.460 -0.001 0.000 0.280 72 C C 1.208 176.262 174.990 0.107 0.000 1.353 72 C CA -0.075 58.992 59.018 0.082 0.000 1.749 72 C CB -0.382 27.394 27.740 0.059 0.000 2.088 72 C HN 0.087 nan 8.230 nan 0.000 0.508 73 I N 2.205 122.813 120.570 0.063 0.000 2.306 73 I HA 0.264 4.434 4.170 -0.001 0.000 0.288 73 I C 1.331 177.438 176.117 -0.015 0.000 1.036 73 I CA 0.203 61.530 61.300 0.045 0.000 1.221 73 I CB 0.177 38.234 38.000 0.094 0.000 1.385 73 I HN 0.269 nan 8.210 nan 0.000 0.472 74 G N 4.643 113.388 108.800 -0.092 0.000 2.603 74 G HA2 0.331 4.291 3.960 -0.001 0.000 0.214 74 G HA3 0.331 4.291 3.960 -0.001 0.000 0.214 74 G C 0.623 175.472 174.900 -0.085 0.000 1.140 74 G CA 0.323 45.360 45.100 -0.104 0.000 0.800 74 G HN 0.723 nan 8.290 nan 0.000 0.533 75 G N -1.453 107.307 108.800 -0.067 0.000 2.698 75 G HA2 0.477 4.436 3.960 -0.001 0.000 0.293 75 G HA3 0.477 4.436 3.960 -0.001 0.000 0.293 75 G C -2.122 172.870 174.900 0.153 0.000 1.437 75 G CA -0.379 44.759 45.100 0.064 0.000 0.852 75 G HN 0.324 nan 8.290 nan 0.000 0.499 76 V N 1.694 121.754 119.914 0.243 0.000 2.525 76 V HA 0.427 4.547 4.120 -0.001 0.000 0.299 76 V C -0.194 175.947 176.094 0.079 0.000 1.034 76 V CA -0.566 61.808 62.300 0.124 0.000 0.863 76 V CB 1.494 33.325 31.823 0.013 0.000 0.999 76 V HN 0.664 nan 8.190 nan 0.000 0.423 77 I N 6.056 126.670 120.570 0.074 0.000 2.342 77 I HA 0.457 4.626 4.170 -0.001 0.000 0.291 77 I C -0.359 175.709 176.117 -0.082 0.000 1.010 77 I CA -0.148 61.118 61.300 -0.056 0.000 1.308 77 I CB 0.968 39.000 38.000 0.054 0.000 1.400 77 I HN 0.354 nan 8.210 nan 0.000 0.488 78 L N 5.259 126.391 121.223 -0.151 0.000 2.303 78 L HA 0.546 4.886 4.340 -0.001 0.000 0.266 78 L C -0.526 176.328 176.870 -0.027 0.000 1.011 78 L CA -0.794 53.993 54.840 -0.088 0.000 0.818 78 L CB 1.889 43.866 42.059 -0.136 0.000 1.326 78 L HN 0.375 nan 8.230 nan 0.000 0.435 79 F N -0.473 119.425 119.950 -0.086 0.000 2.378 79 F HA 0.249 4.776 4.527 -0.000 0.000 0.325 79 F C 1.472 177.280 175.800 0.013 0.000 1.097 79 F CA -0.022 57.963 58.000 -0.026 0.000 1.079 79 F CB 0.927 39.941 39.000 0.023 0.000 1.240 79 F HN 0.537 nan 8.300 nan 0.000 0.519 80 H N 1.507 120.121 119.070 -0.761 0.000 2.267 80 H HA -0.248 4.307 4.556 -0.001 0.000 0.291 80 H C 2.164 177.509 175.328 0.027 0.000 1.094 80 H CA 2.651 58.504 56.048 -0.324 0.000 1.227 80 H CB -0.100 29.450 29.762 -0.353 0.000 1.351 80 H HN 0.822 nan 8.280 nan 0.000 0.483 81 E N -0.943 119.439 120.200 0.303 0.000 2.065 81 E HA -0.238 4.111 4.350 -0.001 0.000 0.201 81 E C 2.037 178.804 176.600 0.278 0.000 1.016 81 E CA 2.267 58.895 56.400 0.380 0.000 0.818 81 E CB -0.156 29.807 29.700 0.439 0.000 0.749 81 E HN 0.621 nan 8.360 nan 0.000 0.453 82 T N 1.488 116.190 114.554 0.247 0.000 2.833 82 T HA -0.172 4.177 4.350 -0.001 0.000 0.269 82 T C 1.779 176.572 174.700 0.155 0.000 1.054 82 T CA 1.072 63.313 62.100 0.234 0.000 1.135 82 T CB -0.283 68.668 68.868 0.138 0.000 0.869 82 T HN 0.142 nan 8.240 nan 0.000 0.466 83 L N 0.225 121.398 121.223 -0.084 0.000 2.261 83 L HA -0.049 4.291 4.340 -0.001 0.000 0.216 83 L C 0.985 177.551 176.870 -0.507 0.000 1.114 83 L CA 1.600 56.226 54.840 -0.357 0.000 0.777 83 L CB -0.489 41.181 42.059 -0.647 0.000 0.910 83 L HN 0.300 nan 8.230 nan 0.000 0.440 84 Y N -1.256 119.038 120.300 -0.010 0.000 2.636 84 Y HA 0.355 4.904 4.550 -0.001 0.000 0.260 84 Y C 0.747 176.623 175.900 -0.040 0.000 1.177 84 Y CA -0.662 57.421 58.100 -0.027 0.000 1.209 84 Y CB -0.111 38.330 38.460 -0.032 0.000 1.166 84 Y HN 0.226 nan 8.280 nan 0.000 0.531 85 Q N 0.540 120.358 119.800 0.030 0.000 2.193 85 Q HA 0.504 4.843 4.340 -0.001 0.000 0.246 85 Q C -0.583 175.038 176.000 -0.630 0.000 0.959 85 Q CA -0.848 54.855 55.803 -0.167 0.000 0.904 85 Q CB 1.850 30.581 28.738 -0.010 0.000 1.238 85 Q HN 0.132 nan 8.270 nan 0.000 0.469 86 K N 0.027 120.010 120.400 -0.695 0.000 2.385 86 K HA 0.647 4.966 4.320 -0.001 0.000 0.248 86 K C -0.960 175.179 176.600 -0.769 0.000 0.955 86 K CA -0.701 55.152 56.287 -0.724 0.000 0.816 86 K CB 1.923 34.241 32.500 -0.304 0.000 1.250 86 K HN 0.645 nan 8.250 nan 0.000 0.434 87 A N 0.905 123.408 122.820 -0.529 0.000 2.310 87 A HA 0.049 4.369 4.320 -0.001 0.000 0.260 87 A C 0.504 178.042 177.584 -0.077 0.000 1.112 87 A CA -0.048 51.905 52.037 -0.139 0.000 0.804 87 A CB 0.039 19.066 19.000 0.046 0.000 1.081 87 A HN 0.853 nan 8.150 nan 0.000 0.499 88 D N 0.218 120.620 120.400 0.003 0.000 2.182 88 D HA -0.167 4.472 4.640 -0.001 0.000 0.201 88 D C 1.009 177.311 176.300 0.003 0.000 0.986 88 D CA 1.900 55.911 54.000 0.018 0.000 0.847 88 D CB -0.276 40.554 40.800 0.051 0.000 0.942 88 D HN 0.737 nan 8.370 nan 0.000 0.467 89 D N -0.855 119.544 120.400 -0.002 0.000 2.363 89 D HA 0.064 4.704 4.640 -0.001 0.000 0.226 89 D C 1.566 177.855 176.300 -0.019 0.000 1.020 89 D CA 0.892 54.890 54.000 -0.003 0.000 0.892 89 D CB -0.261 40.541 40.800 0.003 0.000 0.900 89 D HN 0.250 nan 8.370 nan 0.000 0.531 90 G N 0.110 108.884 108.800 -0.043 0.000 2.176 90 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.253 90 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.253 90 G C 0.248 175.105 174.900 -0.071 0.000 0.979 90 G CA -0.133 44.933 45.100 -0.057 0.000 0.641 90 G HN 0.448 nan 8.290 nan 0.000 0.530 91 R N 1.166 121.629 120.500 -0.063 0.000 2.442 91 R HA 0.373 4.712 4.340 -0.001 0.000 0.291 91 R C -2.431 173.808 176.300 -0.102 0.000 1.069 91 R CA -1.481 54.588 56.100 -0.052 0.000 1.022 91 R CB 0.447 30.740 30.300 -0.012 0.000 0.976 91 R HN 0.136 nan 8.270 nan 0.000 0.443 92 P HA -0.061 nan 4.420 nan 0.000 0.268 92 P C 0.191 177.474 177.300 -0.029 0.000 1.205 92 P CA 0.085 63.119 63.100 -0.111 0.000 0.771 92 P CB 0.350 32.018 31.700 -0.052 0.000 0.858 93 F N 4.547 124.461 119.950 -0.060 0.000 2.120 93 F HA -0.133 4.393 4.527 -0.001 0.000 0.300 93 F C -0.313 175.436 175.800 -0.084 0.000 1.095 93 F CA 1.679 59.633 58.000 -0.078 0.000 1.249 93 F CB -2.643 36.301 39.000 -0.093 0.000 0.995 93 F HN 0.428 nan 8.300 nan 0.000 0.480 94 P HA -0.226 nan 4.420 nan 0.000 0.219 94 P C 1.607 178.919 177.300 0.019 0.000 1.146 94 P CA 1.547 64.652 63.100 0.009 0.000 0.808 94 P CB -0.202 31.464 31.700 -0.056 0.000 0.779 95 Q N 0.038 119.855 119.800 0.028 0.000 2.083 95 Q HA -0.075 4.264 4.340 -0.001 0.000 0.198 95 Q C 2.113 178.133 176.000 0.034 0.000 0.969 95 Q CA 1.170 56.987 55.803 0.022 0.000 0.838 95 Q CB -0.298 28.448 28.738 0.013 0.000 0.900 95 Q HN -0.002 nan 8.270 nan 0.000 0.436 96 V N 1.134 121.085 119.914 0.063 0.000 2.295 96 V HA -0.301 3.819 4.120 -0.001 0.000 0.246 96 V C 2.281 178.395 176.094 0.034 0.000 1.049 96 V CA 1.739 64.077 62.300 0.063 0.000 1.024 96 V CB -0.486 31.410 31.823 0.122 0.000 0.648 96 V HN 0.390 nan 8.190 nan 0.000 0.447 97 I N -0.234 120.353 120.570 0.027 0.000 2.142 97 I HA -0.291 3.878 4.170 -0.001 0.000 0.240 97 I C 2.598 178.726 176.117 0.019 0.000 1.078 97 I CA 2.015 63.320 61.300 0.009 0.000 1.343 97 I CB -0.443 37.554 38.000 -0.005 0.000 1.046 97 I HN 0.264 nan 8.210 nan 0.000 0.405 98 K N 1.040 121.453 120.400 0.020 0.000 2.057 98 K HA -0.200 4.119 4.320 -0.001 0.000 0.207 98 K C 2.240 178.852 176.600 0.019 0.000 1.049 98 K CA 1.932 58.232 56.287 0.021 0.000 0.931 98 K CB -0.086 32.425 32.500 0.019 0.000 0.714 98 K HN 0.387 nan 8.250 nan 0.000 0.440 99 S N 0.242 115.953 115.700 0.018 0.000 2.474 99 S HA -0.075 4.394 4.470 -0.001 0.000 0.235 99 S C 1.319 175.929 174.600 0.015 0.000 0.997 99 S CA 0.858 59.067 58.200 0.016 0.000 0.949 99 S CB -0.071 63.139 63.200 0.016 0.000 0.766 99 S HN 0.286 nan 8.310 nan 0.000 0.517 100 K N 0.602 121.012 120.400 0.017 0.000 2.387 100 K HA 0.312 4.631 4.320 -0.001 0.000 0.198 100 K C 1.077 177.687 176.600 0.016 0.000 1.022 100 K CA 0.325 56.622 56.287 0.017 0.000 1.128 100 K CB 0.123 32.634 32.500 0.019 0.000 0.853 100 K HN 0.513 nan 8.250 nan 0.000 0.523 101 G N 0.998 109.807 108.800 0.016 0.000 2.157 101 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.248 101 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.248 101 G C 0.269 175.178 174.900 0.016 0.000 0.979 101 G CA -0.161 44.947 45.100 0.014 0.000 0.650 101 G HN 0.472 nan 8.290 nan 0.000 0.529 102 G N -1.087 107.727 108.800 0.024 0.000 2.437 102 G HA2 0.695 4.654 3.960 -0.001 0.000 0.319 102 G HA3 0.695 4.654 3.960 -0.001 0.000 0.319 102 G C -0.185 174.749 174.900 0.056 0.000 1.158 102 G CA -0.110 45.010 45.100 0.034 0.000 0.899 102 G HN 0.861 nan 8.290 nan 0.000 0.502 103 V N 0.735 120.704 119.914 0.093 0.000 2.539 103 V HA 0.314 4.433 4.120 -0.001 0.000 0.292 103 V C 0.232 176.490 176.094 0.274 0.000 1.045 103 V CA -0.617 61.783 62.300 0.166 0.000 0.945 103 V CB 1.623 33.551 31.823 0.175 0.000 0.993 103 V HN 0.491 nan 8.190 nan 0.000 0.464 104 V N 3.648 123.647 119.914 0.142 0.000 2.432 104 V HA 0.699 4.819 4.120 -0.001 0.000 0.275 104 V C 0.762 176.596 176.094 -0.434 0.000 1.043 104 V CA -0.011 62.257 62.300 -0.053 0.000 0.925 104 V CB 1.114 32.876 31.823 -0.102 0.000 0.985 104 V HN 1.007 nan 8.190 nan 0.000 0.466 105 G N 3.441 111.678 108.800 -0.939 0.000 2.473 105 G HA2 0.750 4.709 3.960 -0.001 0.000 0.321 105 G HA3 0.750 4.709 3.960 -0.001 0.000 0.321 105 G C -1.573 172.834 174.900 -0.822 0.000 1.200 105 G CA -0.586 43.420 45.100 -1.823 0.000 0.963 105 G HN 0.620 nan 8.290 nan 0.000 0.483 106 I N -0.321 119.855 120.570 -0.656 0.000 2.569 106 I HA 0.465 4.634 4.170 -0.001 0.000 0.290 106 I C -0.264 175.675 176.117 -0.297 0.000 1.088 106 I CA -1.066 59.936 61.300 -0.497 0.000 1.047 106 I CB 2.060 39.596 38.000 -0.774 0.000 1.237 106 I HN 0.392 nan 8.210 nan 0.000 0.421 107 K N 5.691 125.975 120.400 -0.194 0.000 2.339 107 K HA 0.381 4.701 4.320 -0.001 0.000 0.286 107 K C 0.479 177.038 176.600 -0.069 0.000 1.050 107 K CA 0.048 56.300 56.287 -0.058 0.000 0.956 107 K CB 0.818 33.345 32.500 0.045 0.000 0.990 107 K HN 0.614 nan 8.250 nan 0.000 0.475 108 V N -0.070 119.864 119.914 0.034 0.000 3.556 108 V HA 0.095 4.215 4.120 -0.001 0.000 0.287 108 V C 0.113 176.232 176.094 0.041 0.000 1.422 108 V CA -0.090 62.285 62.300 0.125 0.000 1.038 108 V CB -0.436 31.583 31.823 0.326 0.000 0.850 108 V HN 0.818 nan 8.190 nan 0.000 0.437 109 D N 0.831 121.094 120.400 -0.229 0.000 2.360 109 D HA 0.217 4.856 4.640 -0.001 0.000 0.242 109 D C 0.232 176.289 176.300 -0.406 0.000 1.184 109 D CA -0.316 53.227 54.000 -0.763 0.000 0.930 109 D CB 0.662 40.559 40.800 -1.505 0.000 1.161 109 D HN 0.228 nan 8.370 nan 0.000 0.447 110 K N 0.520 120.669 120.400 -0.420 0.000 2.861 110 K HA 0.426 4.745 4.320 -0.001 0.000 0.210 110 K C 0.123 176.615 176.600 -0.180 0.000 1.112 110 K CA -0.323 55.849 56.287 -0.192 0.000 1.076 110 K CB 0.546 32.984 32.500 -0.103 0.000 0.853 110 K HN 0.746 nan 8.250 nan 0.000 0.463 111 G N 0.758 109.412 108.800 -0.243 0.000 2.795 111 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.664 111 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.664 111 G C -0.195 174.601 174.900 -0.173 0.000 1.381 111 G CA -0.516 44.477 45.100 -0.177 0.000 0.853 111 G HN 0.209 nan 8.290 nan 0.000 0.545 112 V N -1.737 118.108 119.914 -0.114 0.000 2.904 112 V HA 0.872 4.992 4.120 -0.001 0.000 0.305 112 V C 1.018 177.086 176.094 -0.043 0.000 1.067 112 V CA 0.116 62.372 62.300 -0.074 0.000 1.044 112 V CB 1.199 32.992 31.823 -0.050 0.000 1.050 112 V HN 2.267 nan 8.190 nan 0.000 0.475 113 V N -0.722 119.180 119.914 -0.020 0.000 2.925 113 V HA 0.725 4.845 4.120 -0.001 0.000 0.311 113 V C -2.763 173.334 176.094 0.005 0.000 1.104 113 V CA -2.224 60.072 62.300 -0.005 0.000 0.954 113 V CB 1.813 33.638 31.823 0.003 0.000 1.022 113 V HN 0.893 nan 8.190 nan 0.000 0.427 114 P HA 0.280 nan 4.420 nan 0.000 0.271 114 P C -0.717 176.593 177.300 0.016 0.000 1.216 114 P CA -0.029 63.077 63.100 0.011 0.000 0.771 114 P CB 1.100 32.806 31.700 0.009 0.000 0.864 115 L N 2.845 124.079 121.223 0.019 0.000 2.255 115 L HA 0.369 4.709 4.340 -0.001 0.000 0.289 115 L C 1.031 177.913 176.870 0.020 0.000 1.046 115 L CA -0.792 54.060 54.840 0.021 0.000 0.816 115 L CB 0.885 42.958 42.059 0.023 0.000 1.197 115 L HN 0.433 nan 8.230 nan 0.000 0.427 116 A N 2.688 125.519 122.820 0.018 0.000 2.498 116 A HA 0.446 4.766 4.320 -0.001 0.000 0.239 116 A C 1.251 178.845 177.584 0.017 0.000 1.068 116 A CA 0.654 52.701 52.037 0.017 0.000 0.766 116 A CB 0.123 19.133 19.000 0.015 0.000 1.003 116 A HN 1.121 nan 8.150 nan 0.000 0.497 117 G N 0.879 109.690 108.800 0.017 0.000 2.143 117 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.249 117 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.249 117 G C 0.434 175.347 174.900 0.021 0.000 0.981 117 G CA 1.238 46.348 45.100 0.017 0.000 0.665 117 G HN 2.277 nan 8.290 nan 0.000 0.528 118 T N -2.714 111.855 114.554 0.025 0.000 2.926 118 T HA 0.613 4.962 4.350 -0.001 0.000 0.289 118 T C -0.086 174.638 174.700 0.039 0.000 1.054 118 T CA -0.238 61.881 62.100 0.033 0.000 1.015 118 T CB 1.950 70.836 68.868 0.031 0.000 1.167 118 T HN 0.266 nan 8.240 nan 0.000 0.526 119 N N 0.342 119.073 118.700 0.053 0.000 2.968 119 N HA 0.364 5.104 4.740 -0.001 0.000 0.271 119 N C 1.237 176.769 175.510 0.036 0.000 1.174 119 N CA 0.733 53.815 53.050 0.054 0.000 1.096 119 N CB -0.978 37.557 38.487 0.081 0.000 1.403 119 N HN 1.224 nan 8.380 nan 0.000 0.522 120 G N 1.184 110.001 108.800 0.028 0.000 2.198 120 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.260 120 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.260 120 G C -0.134 174.778 174.900 0.020 0.000 1.025 120 G CA 0.218 45.330 45.100 0.021 0.000 0.769 120 G HN 0.590 nan 8.290 nan 0.000 0.507 121 E N -0.059 120.155 120.200 0.023 0.000 2.280 121 E HA 0.654 5.004 4.350 -0.001 0.000 0.264 121 E C 0.685 177.296 176.600 0.018 0.000 1.064 121 E CA 0.125 56.537 56.400 0.021 0.000 0.900 121 E CB 1.144 30.858 29.700 0.025 0.000 1.123 121 E HN 0.453 nan 8.360 nan 0.000 0.418 122 T N -1.965 112.600 114.554 0.017 0.000 2.865 122 T HA 0.553 4.902 4.350 -0.001 0.000 0.294 122 T C -0.266 174.449 174.700 0.025 0.000 1.119 122 T CA -0.778 61.332 62.100 0.016 0.000 1.007 122 T CB 1.974 70.846 68.868 0.007 0.000 1.225 122 T HN 0.386 nan 8.240 nan 0.000 0.515 123 T N -0.590 113.983 114.554 0.031 0.000 2.773 123 T HA 0.723 5.073 4.350 -0.001 0.000 0.278 123 T C -1.099 173.632 174.700 0.051 0.000 1.011 123 T CA -0.436 61.697 62.100 0.056 0.000 1.014 123 T CB 1.684 70.592 68.868 0.067 0.000 1.293 123 T HN 0.864 nan 8.240 nan 0.000 0.554 124 T N 1.970 116.589 114.554 0.108 0.000 2.861 124 T HA 0.557 4.907 4.350 -0.001 0.000 0.287 124 T C -0.724 174.049 174.700 0.122 0.000 1.003 124 T CA -0.720 61.397 62.100 0.029 0.000 0.977 124 T CB 1.580 70.410 68.868 -0.063 0.000 0.996 124 T HN 0.722 nan 8.240 nan 0.000 0.448 125 Q N 0.804 120.575 119.800 -0.047 0.000 2.252 125 Q HA 0.785 5.125 4.340 -0.001 0.000 0.256 125 Q C 0.531 176.477 176.000 -0.091 0.000 1.020 125 Q CA -1.010 54.821 55.803 0.048 0.000 0.913 125 Q CB 1.397 30.149 28.738 0.022 0.000 1.286 125 Q HN 0.857 nan 8.270 nan 0.000 0.480 126 G N -0.389 108.502 108.800 0.152 0.000 2.321 126 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.174 126 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.174 126 G C 0.348 175.503 174.900 0.426 0.000 1.008 126 G CA -0.002 45.196 45.100 0.163 0.000 0.739 126 G HN 0.485 nan 8.290 nan 0.000 0.502 127 L N 0.621 122.093 121.223 0.414 0.000 2.240 127 L HA 0.176 4.515 4.340 -0.001 0.000 0.211 127 L C 0.522 177.493 176.870 0.168 0.000 1.106 127 L CA 0.331 55.334 54.840 0.273 0.000 0.793 127 L CB -0.294 41.870 42.059 0.174 0.000 0.927 127 L HN 0.060 nan 8.230 nan 0.000 0.446 128 D N 1.383 121.865 120.400 0.137 0.000 2.451 128 D HA 0.187 4.826 4.640 -0.001 0.000 0.254 128 D C 1.257 177.603 176.300 0.078 0.000 1.204 128 D CA 1.171 55.223 54.000 0.088 0.000 0.896 128 D CB 0.746 41.586 40.800 0.067 0.000 1.136 128 D HN 0.308 nan 8.370 nan 0.000 0.499 129 G N 2.113 110.949 108.800 0.060 0.000 2.166 129 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.260 129 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.260 129 G C 1.020 175.955 174.900 0.059 0.000 0.986 129 G CA 0.507 45.633 45.100 0.044 0.000 0.683 129 G HN 0.513 nan 8.290 nan 0.000 0.527 130 L N 1.137 122.419 121.223 0.098 0.000 2.079 130 L HA 0.091 4.431 4.340 -0.001 0.000 0.210 130 L C 2.707 179.635 176.870 0.096 0.000 1.081 130 L CA 3.062 57.983 54.840 0.136 0.000 0.752 130 L CB -0.795 41.381 42.059 0.195 0.000 0.896 130 L HN 0.385 nan 8.230 nan 0.000 0.433 131 S N -0.850 114.887 115.700 0.062 0.000 2.356 131 S HA -0.204 4.266 4.470 -0.001 0.000 0.223 131 S C 1.846 176.459 174.600 0.022 0.000 1.032 131 S CA 1.509 59.733 58.200 0.040 0.000 1.005 131 S CB -0.194 63.022 63.200 0.027 0.000 0.867 131 S HN 0.590 nan 8.310 nan 0.000 0.449 132 E N 0.969 121.173 120.200 0.007 0.000 2.110 132 E HA -0.024 4.326 4.350 -0.001 0.000 0.193 132 E C 2.335 178.896 176.600 -0.064 0.000 0.988 132 E CA 0.983 57.370 56.400 -0.022 0.000 0.804 132 E CB -0.184 29.502 29.700 -0.024 0.000 0.745 132 E HN 0.471 nan 8.360 nan 0.000 0.458 133 R N -0.370 120.088 120.500 -0.070 0.000 2.081 133 R HA -0.063 4.276 4.340 -0.001 0.000 0.235 133 R C 2.355 178.526 176.300 -0.215 0.000 1.131 133 R CA 1.357 57.327 56.100 -0.217 0.000 0.960 133 R CB -0.605 29.643 30.300 -0.086 0.000 0.856 133 R HN 0.246 nan 8.270 nan 0.000 0.436 134 C N 0.124 119.451 119.300 0.045 0.000 2.446 134 C HA -0.041 4.419 4.460 -0.001 0.000 0.277 134 C C 2.946 177.985 174.990 0.082 0.000 1.275 134 C CA 0.749 59.859 59.018 0.153 0.000 1.727 134 C CB -0.905 26.914 27.740 0.131 0.000 2.010 134 C HN 0.599 nan 8.230 nan 0.000 0.486 135 A N -0.051 122.783 122.820 0.023 0.000 1.908 135 A HA -0.265 4.055 4.320 -0.001 0.000 0.218 135 A C 2.061 179.648 177.584 0.005 0.000 1.181 135 A CA 2.245 54.291 52.037 0.015 0.000 0.627 135 A CB -0.692 18.308 19.000 0.000 0.000 0.818 135 A HN 0.598 nan 8.150 nan 0.000 0.445 136 Q N -1.306 118.460 119.800 -0.056 0.000 2.046 136 Q HA -0.161 4.179 4.340 -0.001 0.000 0.200 136 Q C 1.752 177.761 176.000 0.015 0.000 0.975 136 Q CA 1.967 57.731 55.803 -0.065 0.000 0.836 136 Q CB -0.551 28.086 28.738 -0.169 0.000 0.896 136 Q HN 0.684 nan 8.270 nan 0.000 0.428 137 Y N 0.311 120.641 120.300 0.050 0.000 2.224 137 Y HA -0.133 4.417 4.550 0.000 0.000 0.289 137 Y C 2.196 178.083 175.900 -0.021 0.000 1.146 137 Y CA 1.477 59.578 58.100 0.002 0.000 1.182 137 Y CB -0.593 37.857 38.460 -0.017 0.000 0.983 137 Y HN 0.124 nan 8.280 nan 0.000 0.524 138 K N 1.077 121.572 120.400 0.159 0.000 2.026 138 K HA -0.202 4.118 4.320 -0.001 0.000 0.208 138 K C 2.142 178.779 176.600 0.063 0.000 1.048 138 K CA 1.823 58.163 56.287 0.088 0.000 0.929 138 K CB -0.308 32.234 32.500 0.070 0.000 0.713 138 K HN 0.180 nan 8.250 nan 0.000 0.439 139 K N 0.038 120.474 120.400 0.060 0.000 2.103 139 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 139 K C 0.235 176.867 176.600 0.053 0.000 1.048 139 K CA 1.827 58.142 56.287 0.048 0.000 0.930 139 K CB -0.060 32.465 32.500 0.041 0.000 0.716 139 K HN 0.180 nan 8.250 nan 0.000 0.444 140 D N -0.751 119.693 120.400 0.074 0.000 2.352 140 D HA 0.108 4.748 4.640 -0.001 0.000 0.236 140 D C 0.743 177.030 176.300 -0.022 0.000 1.148 140 D CA 0.779 54.811 54.000 0.054 0.000 0.844 140 D CB 0.696 41.571 40.800 0.125 0.000 0.933 140 D HN 0.540 nan 8.370 nan 0.000 0.507 141 G N 0.048 108.844 108.800 -0.007 0.000 2.213 141 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.226 141 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.226 141 G C 0.535 175.406 174.900 -0.049 0.000 0.992 141 G CA -0.050 45.032 45.100 -0.031 0.000 0.632 141 G HN 0.599 nan 8.290 nan 0.000 0.511 142 A N 0.129 122.914 122.820 -0.058 0.000 2.327 142 A HA 0.669 4.988 4.320 -0.001 0.000 0.283 142 A C 0.643 178.211 177.584 -0.027 0.000 1.127 142 A CA 0.466 52.437 52.037 -0.109 0.000 0.810 142 A CB 0.601 19.480 19.000 -0.200 0.000 1.066 142 A HN 0.121 nan 8.150 nan 0.000 0.492 143 D N 0.012 120.412 120.400 0.000 0.000 2.500 143 D HA 0.213 4.853 4.640 -0.001 0.000 0.218 143 D C -0.471 175.955 176.300 0.211 0.000 1.140 143 D CA 0.783 54.849 54.000 0.111 0.000 0.830 143 D CB 0.457 41.347 40.800 0.149 0.000 1.055 143 D HN 0.539 nan 8.370 nan 0.000 0.512 144 F N 0.106 120.056 119.950 -0.001 0.000 2.643 144 F HA 0.796 5.322 4.527 -0.001 0.000 0.314 144 F C -1.427 174.387 175.800 0.023 0.000 1.096 144 F CA -1.471 56.534 58.000 0.008 0.000 0.953 144 F CB 1.214 40.211 39.000 -0.004 0.000 1.345 144 F HN -0.189 nan 8.300 nan 0.000 0.468 145 A N 1.973 124.926 122.820 0.222 0.000 2.485 145 A HA 0.909 5.229 4.320 -0.001 0.000 0.292 145 A C -1.620 176.172 177.584 0.346 0.000 1.147 145 A CA -0.849 51.286 52.037 0.163 0.000 0.750 145 A CB 1.887 21.050 19.000 0.271 0.000 1.331 145 A HN 0.999 nan 8.150 nan 0.000 0.419 146 M N 1.171 120.925 119.600 0.256 0.000 2.393 146 M HA 0.646 5.125 4.480 -0.001 0.000 0.299 146 M C -2.099 174.260 176.300 0.098 0.000 1.103 146 M CA -0.638 54.789 55.300 0.213 0.000 0.910 146 M CB 1.823 34.500 32.600 0.128 0.000 1.659 146 M HN 0.779 nan 8.290 nan 0.000 0.445 147 W N 6.457 127.569 121.300 -0.313 0.000 2.968 147 W HA 0.549 5.208 4.660 -0.002 0.000 0.337 147 W C -1.864 174.471 176.519 -0.307 0.000 1.060 147 W CA -0.530 56.490 57.345 -0.542 0.000 1.240 147 W CB 1.519 30.092 29.460 -1.478 0.000 1.370 147 W HN 0.837 nan 8.180 nan 0.000 0.459 148 R N 5.174 125.546 120.500 -0.214 0.000 2.295 148 R HA 0.620 4.959 4.340 -0.001 0.000 0.324 148 R C -1.175 175.082 176.300 -0.072 0.000 0.968 148 R CA -0.008 56.044 56.100 -0.080 0.000 0.837 148 R CB 0.896 31.144 30.300 -0.087 0.000 1.133 148 R HN 0.438 nan 8.270 nan 0.000 0.450 149 C N 3.783 123.121 119.300 0.063 0.000 2.391 149 C HA 0.643 5.102 4.460 -0.001 0.000 0.339 149 C C -0.543 174.463 174.990 0.026 0.000 1.205 149 C CA -0.554 58.505 59.018 0.069 0.000 1.937 149 C CB 1.584 29.397 27.740 0.121 0.000 2.341 149 C HN 0.562 nan 8.230 nan 0.000 0.516 150 V N 4.194 124.117 119.914 0.015 0.000 2.531 150 V HA 0.577 4.697 4.120 -0.001 0.000 0.301 150 V C -0.467 175.633 176.094 0.011 0.000 1.034 150 V CA -0.304 62.002 62.300 0.009 0.000 0.865 150 V CB 1.454 33.277 31.823 0.000 0.000 0.995 150 V HN 0.687 nan 8.190 nan 0.000 0.424 151 L N 3.887 125.115 121.223 0.008 0.000 2.370 151 L HA 0.715 5.055 4.340 -0.001 0.000 0.266 151 L C -0.495 176.373 176.870 -0.004 0.000 1.002 151 L CA -0.728 54.114 54.840 0.002 0.000 0.818 151 L CB 2.435 44.493 42.059 -0.003 0.000 1.325 151 L HN 0.569 nan 8.230 nan 0.000 0.418 152 K N 2.028 122.424 120.400 -0.006 0.000 2.371 152 K HA 0.601 4.920 4.320 -0.001 0.000 0.251 152 K C -1.296 175.281 176.600 -0.038 0.000 0.934 152 K CA -0.571 55.708 56.287 -0.014 0.000 0.798 152 K CB 1.885 34.388 32.500 0.005 0.000 1.204 152 K HN 0.511 nan 8.250 nan 0.000 0.427 153 I N 3.633 124.151 120.570 -0.088 0.000 2.312 153 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 153 I C 0.541 176.617 176.117 -0.070 0.000 1.031 153 I CA -0.136 61.072 61.300 -0.153 0.000 1.293 153 I CB 1.271 38.988 38.000 -0.472 0.000 1.403 153 I HN 0.817 nan 8.210 nan 0.000 0.484 154 G N 4.300 113.077 108.800 -0.039 0.000 2.870 154 G HA2 0.256 4.215 3.960 -0.001 0.000 0.299 154 G HA3 0.256 4.215 3.960 -0.001 0.000 0.299 154 G C 0.404 175.274 174.900 -0.050 0.000 1.324 154 G CA -0.324 44.760 45.100 -0.028 0.000 0.808 154 G HN 0.630 nan 8.290 nan 0.000 0.535 155 E N -0.931 119.190 120.200 -0.133 0.000 2.110 155 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 155 E C 0.554 177.061 176.600 -0.155 0.000 0.988 155 E CA 1.384 57.644 56.400 -0.233 0.000 0.804 155 E CB -0.126 29.295 29.700 -0.466 0.000 0.745 155 E HN 0.403 nan 8.360 nan 0.000 0.458 156 H N 0.353 119.432 119.070 0.015 0.000 2.767 156 H HA 0.261 4.817 4.556 -0.001 0.000 0.260 156 H C -0.095 175.242 175.328 0.015 0.000 1.172 156 H CA 0.550 56.607 56.048 0.015 0.000 1.048 156 H CB 0.765 30.536 29.762 0.015 0.000 1.697 156 H HN 0.228 nan 8.280 nan 0.000 0.606 157 T N -1.951 112.659 114.554 0.093 0.000 2.906 157 T HA 0.534 4.883 4.350 -0.001 0.000 0.295 157 T C -3.158 171.558 174.700 0.027 0.000 1.075 157 T CA -2.447 59.686 62.100 0.056 0.000 1.005 157 T CB 3.071 71.960 68.868 0.035 0.000 1.136 157 T HN -0.250 nan 8.240 nan 0.000 0.498 158 P HA 0.278 nan 4.420 nan 0.000 0.276 158 P C 0.009 177.332 177.300 0.037 0.000 1.230 158 P CA -0.327 62.786 63.100 0.022 0.000 0.776 158 P CB 0.585 32.289 31.700 0.006 0.000 0.888 159 S N 2.100 117.823 115.700 0.039 0.000 2.614 159 S HA 0.417 4.887 4.470 -0.001 0.000 0.265 159 S C 1.493 176.108 174.600 0.027 0.000 1.303 159 S CA -0.028 58.195 58.200 0.039 0.000 1.000 159 S CB 0.678 63.900 63.200 0.038 0.000 0.935 159 S HN 0.432 nan 8.310 nan 0.000 0.551 160 A N 0.880 123.714 122.820 0.024 0.000 1.908 160 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 160 A C 2.046 179.639 177.584 0.014 0.000 1.181 160 A CA 1.724 53.771 52.037 0.018 0.000 0.627 160 A CB -1.105 17.905 19.000 0.017 0.000 0.818 160 A HN 0.977 nan 8.150 nan 0.000 0.445 161 L N -0.246 120.986 121.223 0.016 0.000 2.017 161 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 161 L C 2.648 179.528 176.870 0.016 0.000 1.073 161 L CA 2.371 57.221 54.840 0.016 0.000 0.745 161 L CB -0.862 41.208 42.059 0.017 0.000 0.894 161 L HN 0.330 nan 8.230 nan 0.000 0.432 162 A N -0.244 122.587 122.820 0.018 0.000 1.902 162 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 162 A C 2.282 179.873 177.584 0.012 0.000 1.181 162 A CA 2.172 54.220 52.037 0.018 0.000 0.623 162 A CB -0.914 18.098 19.000 0.020 0.000 0.818 162 A HN 0.545 nan 8.150 nan 0.000 0.443 163 I N -0.981 119.593 120.570 0.007 0.000 2.179 163 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 163 I C 2.773 178.885 176.117 -0.008 0.000 1.088 163 I CA 1.609 62.907 61.300 -0.004 0.000 1.357 163 I CB -0.319 37.676 38.000 -0.008 0.000 1.051 163 I HN 0.399 nan 8.210 nan 0.000 0.409 164 M N 0.942 120.541 119.600 -0.001 0.000 2.067 164 M HA -0.245 4.234 4.480 -0.001 0.000 0.260 164 M C 2.244 178.544 176.300 -0.001 0.000 1.069 164 M CA 2.156 57.456 55.300 -0.001 0.000 1.117 164 M CB -0.726 31.878 32.600 0.007 0.000 1.334 164 M HN 0.165 nan 8.290 nan 0.000 0.407 165 E N 0.849 121.054 120.200 0.008 0.000 2.051 165 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 165 E C 1.643 178.249 176.600 0.011 0.000 0.991 165 E CA 1.998 58.407 56.400 0.015 0.000 0.799 165 E CB -0.576 29.140 29.700 0.026 0.000 0.748 165 E HN 0.574 nan 8.360 nan 0.000 0.449 166 N N 0.016 118.725 118.700 0.013 0.000 2.188 166 N HA -0.114 4.626 4.740 -0.001 0.000 0.184 166 N C 1.640 177.133 175.510 -0.028 0.000 1.018 166 N CA 1.323 54.386 53.050 0.021 0.000 0.858 166 N CB -0.225 38.279 38.487 0.028 0.000 0.989 166 N HN 0.325 nan 8.380 nan 0.000 0.426 167 A N 1.215 124.005 122.820 -0.051 0.000 1.930 167 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 167 A C 2.113 179.609 177.584 -0.146 0.000 1.175 167 A CA 1.478 53.455 52.037 -0.100 0.000 0.627 167 A CB -0.646 18.304 19.000 -0.083 0.000 0.815 167 A HN 0.300 nan 8.150 nan 0.000 0.443 168 N N -0.440 118.197 118.700 -0.105 0.000 2.142 168 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 168 N C 1.539 176.913 175.510 -0.227 0.000 1.023 168 N CA 1.478 54.441 53.050 -0.144 0.000 0.852 168 N CB -0.257 38.219 38.487 -0.019 0.000 0.998 168 N HN 0.136 nan 8.380 nan 0.000 0.424 169 V N 0.389 120.220 119.914 -0.139 0.000 2.515 169 V HA -0.087 4.032 4.120 -0.001 0.000 0.250 169 V C 1.986 177.846 176.094 -0.390 0.000 1.058 169 V CA 1.248 63.444 62.300 -0.175 0.000 1.064 169 V CB -0.355 31.479 31.823 0.017 0.000 0.675 169 V HN 0.351 nan 8.190 nan 0.000 0.461 170 L N 0.010 121.033 121.223 -0.333 0.000 2.083 170 L HA -0.108 4.231 4.340 -0.001 0.000 0.209 170 L C 2.736 179.428 176.870 -0.297 0.000 1.083 170 L CA 1.588 56.214 54.840 -0.356 0.000 0.752 170 L CB -0.775 41.164 42.059 -0.201 0.000 0.899 170 L HN 0.421 nan 8.230 nan 0.000 0.433 171 A N -0.389 122.194 122.820 -0.395 0.000 1.898 171 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 171 A C 2.385 179.684 177.584 -0.475 0.000 1.181 171 A CA 1.110 52.845 52.037 -0.504 0.000 0.620 171 A CB -0.334 18.146 19.000 -0.867 0.000 0.819 171 A HN 0.216 nan 8.150 nan 0.000 0.442 172 R N -1.298 118.927 120.500 -0.458 0.000 2.073 172 R HA -0.160 4.180 4.340 -0.001 0.000 0.234 172 R C 2.112 178.274 176.300 -0.230 0.000 1.134 172 R CA 1.825 57.781 56.100 -0.239 0.000 0.952 172 R CB -1.229 28.974 30.300 -0.161 0.000 0.850 172 R HN 0.783 nan 8.270 nan 0.000 0.433 173 Y N 1.134 121.126 120.300 -0.514 0.000 2.128 173 Y HA -0.212 4.338 4.550 -0.001 0.000 0.284 173 Y C 2.169 177.902 175.900 -0.280 0.000 1.154 173 Y CA 1.558 59.333 58.100 -0.541 0.000 1.149 173 Y CB -0.560 37.224 38.460 -1.128 0.000 0.976 173 Y HN 0.051 nan 8.280 nan 0.000 0.505 174 A N -0.421 122.019 122.820 -0.634 0.000 1.902 174 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 174 A C 2.535 179.928 177.584 -0.318 0.000 1.181 174 A CA 1.946 53.628 52.037 -0.591 0.000 0.623 174 A CB -1.475 17.329 19.000 -0.327 0.000 0.818 174 A HN 0.566 nan 8.150 nan 0.000 0.443 175 S N -0.407 115.173 115.700 -0.200 0.000 2.368 175 S HA -0.122 4.347 4.470 -0.001 0.000 0.225 175 S C 1.905 176.460 174.600 -0.075 0.000 1.030 175 S CA 1.473 59.626 58.200 -0.079 0.000 0.999 175 S CB -0.517 62.681 63.200 -0.003 0.000 0.844 175 S HN 0.488 nan 8.310 nan 0.000 0.459 176 I N 0.862 121.373 120.570 -0.099 0.000 2.252 176 I HA -0.203 3.967 4.170 -0.001 0.000 0.245 176 I C 2.578 178.659 176.117 -0.060 0.000 1.102 176 I CA 0.844 62.112 61.300 -0.052 0.000 1.385 176 I CB -0.589 37.399 38.000 -0.020 0.000 1.064 176 I HN 0.415 nan 8.210 nan 0.000 0.414 177 C N 0.470 119.684 119.300 -0.144 0.000 2.413 177 C HA -0.204 4.256 4.460 -0.001 0.000 0.277 177 C C 2.843 177.800 174.990 -0.056 0.000 1.228 177 C CA 0.973 59.922 59.018 -0.115 0.000 1.731 177 C CB -1.165 26.417 27.740 -0.264 0.000 2.042 177 C HN 0.518 nan 8.230 nan 0.000 0.468 178 Q N -0.185 119.576 119.800 -0.065 0.000 2.226 178 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 178 Q C 2.210 178.212 176.000 0.002 0.000 0.975 178 Q CA 1.031 56.830 55.803 -0.007 0.000 0.866 178 Q CB -0.244 28.507 28.738 0.021 0.000 0.915 178 Q HN 0.682 nan 8.270 nan 0.000 0.440 179 Q N 0.043 119.840 119.800 -0.005 0.000 2.369 179 Q HA -0.008 4.332 4.340 -0.001 0.000 0.206 179 Q C 0.721 176.726 176.000 0.007 0.000 0.963 179 Q CA 0.723 56.527 55.803 0.002 0.000 0.894 179 Q CB 0.208 28.948 28.738 0.003 0.000 0.965 179 Q HN 0.412 nan 8.270 nan 0.000 0.475 180 N N -0.658 118.049 118.700 0.012 0.000 2.234 180 N HA 0.111 4.850 4.740 -0.001 0.000 0.227 180 N C 0.378 175.907 175.510 0.032 0.000 1.151 180 N CA 0.589 53.653 53.050 0.024 0.000 0.865 180 N CB 1.399 39.907 38.487 0.034 0.000 1.066 180 N HN 0.247 nan 8.380 nan 0.000 0.515 181 G N 1.406 110.223 108.800 0.029 0.000 2.153 181 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.252 181 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.252 181 G C 0.001 174.934 174.900 0.056 0.000 0.994 181 G CA 0.016 45.140 45.100 0.040 0.000 0.698 181 G HN 0.352 nan 8.290 nan 0.000 0.521 182 I N 0.565 121.166 120.570 0.053 0.000 2.354 182 I HA 0.349 4.519 4.170 -0.001 0.000 0.292 182 I C 0.605 176.759 176.117 0.062 0.000 0.989 182 I CA -1.138 60.204 61.300 0.070 0.000 1.188 182 I CB 1.982 40.023 38.000 0.069 0.000 1.342 182 I HN -0.146 nan 8.210 nan 0.000 0.457 183 V N 9.113 129.094 119.914 0.111 0.000 2.439 183 V HA 0.157 4.276 4.120 -0.001 0.000 0.271 183 V C -1.891 174.262 176.094 0.098 0.000 1.040 183 V CA -1.171 61.183 62.300 0.090 0.000 1.002 183 V CB 0.634 32.510 31.823 0.089 0.000 1.000 183 V HN 0.558 nan 8.190 nan 0.000 0.477 184 P HA 0.370 nan 4.420 nan 0.000 0.293 184 P C -0.664 176.697 177.300 0.101 0.000 1.300 184 P CA -0.289 62.786 63.100 -0.041 0.000 0.792 184 P CB 1.269 32.698 31.700 -0.450 0.000 0.925 185 I N 3.786 124.521 120.570 0.275 0.000 2.315 185 I HA 0.184 4.353 4.170 -0.001 0.000 0.291 185 I C 0.331 176.605 176.117 0.261 0.000 1.006 185 I CA -1.008 60.404 61.300 0.186 0.000 1.265 185 I CB 1.646 39.748 38.000 0.170 0.000 1.387 185 I HN 0.020 nan 8.210 nan 0.000 0.475 186 V N 6.656 126.654 119.914 0.140 0.000 2.408 186 V HA 0.150 4.270 4.120 -0.001 0.000 0.267 186 V C 0.343 176.460 176.094 0.037 0.000 1.047 186 V CA -0.317 62.047 62.300 0.107 0.000 0.937 186 V CB 1.074 32.882 31.823 -0.025 0.000 0.999 186 V HN 0.716 nan 8.190 nan 0.000 0.472 187 E N 8.076 128.311 120.200 0.059 0.000 2.183 187 E HA 0.353 4.702 4.350 -0.001 0.000 0.250 187 E C -2.576 174.045 176.600 0.036 0.000 0.901 187 E CA -1.893 54.531 56.400 0.040 0.000 0.741 187 E CB 1.785 31.519 29.700 0.056 0.000 1.182 187 E HN 0.462 nan 8.360 nan 0.000 0.425 188 P HA 0.177 nan 4.420 nan 0.000 0.212 188 P C -0.815 176.492 177.300 0.011 0.000 1.860 188 P CA -0.338 62.763 63.100 0.002 0.000 1.135 188 P CB 0.134 31.813 31.700 -0.034 0.000 1.801 189 E N 3.478 123.692 120.200 0.023 0.000 2.299 189 E HA 0.178 4.528 4.350 -0.001 0.000 0.272 189 E C -0.583 176.029 176.600 0.019 0.000 1.043 189 E CA -0.450 55.968 56.400 0.029 0.000 0.895 189 E CB 0.288 30.010 29.700 0.036 0.000 1.011 189 E HN 0.361 nan 8.360 nan 0.000 0.432 190 I N 6.527 127.108 120.570 0.018 0.000 2.297 190 I HA 0.142 4.311 4.170 -0.001 0.000 0.291 190 I C 0.166 176.287 176.117 0.008 0.000 1.033 190 I CA -0.654 60.647 61.300 0.002 0.000 1.253 190 I CB 0.702 38.695 38.000 -0.011 0.000 1.396 190 I HN 0.483 nan 8.210 nan 0.000 0.476 191 L N 8.627 129.856 121.223 0.009 0.000 2.483 191 L HA 0.097 4.436 4.340 -0.001 0.000 0.276 191 L C -0.987 175.894 176.870 0.018 0.000 1.213 191 L CA -0.929 53.922 54.840 0.020 0.000 0.843 191 L CB 0.229 42.306 42.059 0.031 0.000 1.107 191 L HN 0.469 nan 8.230 nan 0.000 0.487 192 P HA 0.005 nan 4.420 nan 0.000 0.245 192 P C -0.279 176.952 177.300 -0.116 0.000 1.206 192 P CA -0.001 63.009 63.100 -0.149 0.000 0.781 192 P CB 0.081 31.483 31.700 -0.496 0.000 0.994 193 D N 0.890 121.309 120.400 0.032 0.000 2.525 193 D HA 0.356 4.996 4.640 -0.001 0.000 0.235 193 D C 1.254 177.658 176.300 0.173 0.000 1.137 193 D CA 1.803 55.872 54.000 0.115 0.000 0.868 193 D CB -0.064 40.803 40.800 0.113 0.000 1.180 193 D HN 0.266 nan 8.370 nan 0.000 0.465 194 G N 1.729 110.591 108.800 0.104 0.000 2.423 194 G HA2 0.013 3.973 3.960 -0.001 0.000 0.684 194 G HA3 0.013 3.973 3.960 -0.001 0.000 0.684 194 G C -0.525 174.341 174.900 -0.057 0.000 1.309 194 G CA -0.250 44.913 45.100 0.105 0.000 0.950 194 G HN 0.558 nan 8.290 nan 0.000 0.587 195 D N -0.658 119.733 120.400 -0.015 0.000 2.424 195 D HA 0.063 4.703 4.640 -0.001 0.000 0.220 195 D C 0.901 177.152 176.300 -0.081 0.000 1.150 195 D CA 0.158 54.117 54.000 -0.068 0.000 0.831 195 D CB -0.632 40.165 40.800 -0.005 0.000 0.981 195 D HN 0.832 nan 8.370 nan 0.000 0.500 196 H N 0.328 119.409 119.070 0.019 0.000 2.757 196 H HA 0.281 4.836 4.556 -0.001 0.000 0.370 196 H C -0.111 175.237 175.328 0.033 0.000 1.172 196 H CA -0.165 55.895 56.048 0.020 0.000 1.426 196 H CB 0.569 30.336 29.762 0.009 0.000 1.438 196 H HN 0.037 nan 8.280 nan 0.000 0.612 197 D N 1.030 121.503 120.400 0.121 0.000 2.511 197 D HA 0.022 4.661 4.640 -0.001 0.000 0.276 197 D C 1.387 177.709 176.300 0.035 0.000 1.220 197 D CA -0.877 53.187 54.000 0.106 0.000 1.077 197 D CB 0.749 41.666 40.800 0.194 0.000 1.126 197 D HN 0.410 nan 8.370 nan 0.000 0.583 198 L N -0.248 120.861 121.223 -0.191 0.000 2.017 198 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 198 L C 2.028 178.862 176.870 -0.060 0.000 1.073 198 L CA 1.899 56.544 54.840 -0.325 0.000 0.745 198 L CB -0.670 40.879 42.059 -0.849 0.000 0.894 198 L HN 0.403 nan 8.230 nan 0.000 0.432 199 K N -1.044 119.359 120.400 0.005 0.000 2.103 199 K HA -0.243 4.076 4.320 -0.001 0.000 0.207 199 K C 2.270 178.927 176.600 0.096 0.000 1.048 199 K CA 1.514 57.835 56.287 0.058 0.000 0.930 199 K CB -0.190 32.334 32.500 0.041 0.000 0.716 199 K HN 0.151 nan 8.250 nan 0.000 0.444 200 R N 1.230 121.787 120.500 0.094 0.000 2.070 200 R HA -0.127 4.212 4.340 -0.001 0.000 0.233 200 R C 2.375 178.743 176.300 0.113 0.000 1.137 200 R CA 1.737 57.900 56.100 0.105 0.000 0.945 200 R CB -1.136 29.235 30.300 0.118 0.000 0.845 200 R HN 0.329 nan 8.270 nan 0.000 0.430 201 C N 0.431 119.797 119.300 0.110 0.000 2.413 201 C HA -0.082 4.378 4.460 -0.001 0.000 0.276 201 C C 2.664 177.694 174.990 0.066 0.000 1.248 201 C CA 1.399 60.453 59.018 0.060 0.000 1.742 201 C CB -0.971 26.829 27.740 0.100 0.000 2.017 201 C HN 0.664 nan 8.230 nan 0.000 0.481 202 Q N -1.490 118.364 119.800 0.090 0.000 2.084 202 Q HA -0.236 4.104 4.340 -0.001 0.000 0.202 202 Q C 2.065 178.135 176.000 0.116 0.000 0.978 202 Q CA 2.154 58.017 55.803 0.100 0.000 0.844 202 Q CB -0.455 28.362 28.738 0.132 0.000 0.898 202 Q HN 0.886 nan 8.270 nan 0.000 0.426 203 Y N 0.204 120.521 120.300 0.029 0.000 2.114 203 Y HA -0.236 4.313 4.550 -0.001 0.000 0.284 203 Y C 2.020 177.928 175.900 0.013 0.000 1.143 203 Y CA 1.660 59.775 58.100 0.026 0.000 1.135 203 Y CB -0.337 38.135 38.460 0.021 0.000 0.980 203 Y HN -0.081 nan 8.280 nan 0.000 0.499 204 V N -0.453 119.502 119.914 0.069 0.000 2.343 204 V HA -0.322 3.797 4.120 -0.001 0.000 0.247 204 V C 2.254 178.304 176.094 -0.073 0.000 1.051 204 V CA 2.401 64.683 62.300 -0.030 0.000 1.036 204 V CB -1.154 30.674 31.823 0.008 0.000 0.654 204 V HN 0.488 nan 8.190 nan 0.000 0.451 205 T N -0.432 114.102 114.554 -0.033 0.000 2.746 205 T HA -0.212 4.137 4.350 -0.001 0.000 0.267 205 T C 1.820 176.496 174.700 -0.040 0.000 1.039 205 T CA 1.723 63.811 62.100 -0.020 0.000 1.142 205 T CB -0.232 68.644 68.868 0.014 0.000 0.866 205 T HN 0.590 nan 8.240 nan 0.000 0.444 206 E N 0.553 120.714 120.200 -0.065 0.000 2.077 206 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 206 E C 2.412 178.943 176.600 -0.115 0.000 0.989 206 E CA 0.788 57.143 56.400 -0.075 0.000 0.800 206 E CB 0.038 29.688 29.700 -0.084 0.000 0.746 206 E HN 0.207 nan 8.360 nan 0.000 0.452 207 K N 0.439 120.709 120.400 -0.217 0.000 2.097 207 K HA -0.069 4.250 4.320 -0.001 0.000 0.205 207 K C 2.196 178.738 176.600 -0.097 0.000 1.050 207 K CA 0.608 56.777 56.287 -0.196 0.000 0.938 207 K CB -0.534 31.789 32.500 -0.296 0.000 0.718 207 K HN 0.060 nan 8.250 nan 0.000 0.442 208 V N 1.866 121.733 119.914 -0.079 0.000 2.307 208 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 208 V C 2.417 178.491 176.094 -0.034 0.000 1.045 208 V CA 1.364 63.635 62.300 -0.049 0.000 1.024 208 V CB -0.398 31.401 31.823 -0.039 0.000 0.651 208 V HN 0.180 nan 8.190 nan 0.000 0.449 209 L N -0.030 121.188 121.223 -0.008 0.000 2.141 209 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 209 L C 2.701 179.639 176.870 0.114 0.000 1.094 209 L CA 1.377 56.250 54.840 0.054 0.000 0.763 209 L CB -0.791 41.324 42.059 0.094 0.000 0.908 209 L HN 0.370 nan 8.230 nan 0.000 0.437 210 A N 0.185 123.041 122.820 0.060 0.000 1.933 210 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 210 A C 2.536 180.149 177.584 0.049 0.000 1.175 210 A CA 1.677 53.756 52.037 0.070 0.000 0.628 210 A CB -0.553 18.458 19.000 0.019 0.000 0.814 210 A HN 0.393 nan 8.150 nan 0.000 0.444 211 A N -0.645 122.176 122.820 0.002 0.000 1.898 211 A HA 0.056 4.376 4.320 -0.001 0.000 0.216 211 A C 2.221 179.772 177.584 -0.055 0.000 1.181 211 A CA 1.611 53.636 52.037 -0.019 0.000 0.620 211 A CB -0.853 18.129 19.000 -0.030 0.000 0.819 211 A HN 0.343 nan 8.150 nan 0.000 0.442 212 V N -1.391 118.460 119.914 -0.105 0.000 2.295 212 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 212 V C 2.372 178.255 176.094 -0.351 0.000 1.049 212 V CA 2.067 64.216 62.300 -0.253 0.000 1.024 212 V CB -0.999 30.608 31.823 -0.360 0.000 0.648 212 V HN 0.668 nan 8.190 nan 0.000 0.447 213 Y N 0.183 120.461 120.300 -0.037 0.000 2.373 213 Y HA -0.131 4.418 4.550 -0.000 0.000 0.293 213 Y C 2.385 178.278 175.900 -0.012 0.000 1.129 213 Y CA 1.552 59.635 58.100 -0.028 0.000 1.226 213 Y CB -0.329 38.117 38.460 -0.024 0.000 1.000 213 Y HN 0.169 nan 8.280 nan 0.000 0.549 214 K N 0.820 121.267 120.400 0.078 0.000 2.097 214 K HA -0.065 4.255 4.320 -0.001 0.000 0.205 214 K C 2.121 178.741 176.600 0.032 0.000 1.050 214 K CA 1.366 57.687 56.287 0.056 0.000 0.938 214 K CB -0.570 31.954 32.500 0.039 0.000 0.718 214 K HN 0.149 nan 8.250 nan 0.000 0.442 215 A N 0.744 123.559 122.820 -0.007 0.000 1.898 215 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 215 A C 2.205 179.796 177.584 0.012 0.000 1.181 215 A CA 1.440 53.481 52.037 0.007 0.000 0.620 215 A CB -0.658 18.292 19.000 -0.084 0.000 0.819 215 A HN 0.310 nan 8.150 nan 0.000 0.442 216 L N -0.488 120.692 121.223 -0.072 0.000 2.083 216 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 216 L C 2.916 179.807 176.870 0.036 0.000 1.083 216 L CA 1.517 56.325 54.840 -0.054 0.000 0.752 216 L CB -0.497 41.507 42.059 -0.092 0.000 0.899 216 L HN 0.543 nan 8.230 nan 0.000 0.433 217 S N -0.067 115.667 115.700 0.057 0.000 2.355 217 S HA -0.194 4.275 4.470 -0.001 0.000 0.222 217 S C 1.594 176.190 174.600 -0.007 0.000 1.031 217 S CA 1.573 59.811 58.200 0.065 0.000 0.993 217 S CB -0.170 63.076 63.200 0.077 0.000 0.859 217 S HN 0.384 nan 8.310 nan 0.000 0.453 218 D N 0.329 120.714 120.400 -0.024 0.000 2.178 218 D HA -0.056 4.583 4.640 -0.001 0.000 0.201 218 D C 1.029 177.050 176.300 -0.465 0.000 0.980 218 D CA 1.143 55.050 54.000 -0.155 0.000 0.842 218 D CB -0.400 40.362 40.800 -0.064 0.000 0.948 218 D HN 0.588 nan 8.370 nan 0.000 0.472 219 H N -0.440 118.417 119.070 -0.354 0.000 2.517 219 H HA 0.125 4.680 4.556 -0.001 0.000 0.282 219 H C -0.149 175.001 175.328 -0.297 0.000 1.023 219 H CA -0.062 55.767 56.048 -0.365 0.000 1.169 219 H CB -0.331 29.328 29.762 -0.170 0.000 1.454 219 H HN 0.136 nan 8.280 nan 0.000 0.556 220 H N -0.824 118.309 119.070 0.105 0.000 2.770 220 H HA -0.160 4.395 4.556 -0.001 0.000 0.309 220 H C -0.148 175.239 175.328 0.098 0.000 1.206 220 H CA 0.358 56.458 56.048 0.087 0.000 1.147 220 H CB -2.107 27.694 29.762 0.065 0.000 1.422 220 H HN 0.313 nan 8.280 nan 0.000 0.420 221 I N 0.765 121.426 120.570 0.152 0.000 2.529 221 I HA -0.050 4.119 4.170 -0.001 0.000 0.284 221 I C 1.158 177.384 176.117 0.182 0.000 1.082 221 I CA -0.420 60.955 61.300 0.125 0.000 1.406 221 I CB -0.052 37.971 38.000 0.038 0.000 1.405 221 I HN 0.138 nan 8.210 nan 0.000 0.548 222 Y N 6.788 127.114 120.300 0.043 0.000 2.613 222 Y HA 0.210 4.760 4.550 -0.001 0.000 0.354 222 Y C 0.885 176.811 175.900 0.042 0.000 1.063 222 Y CA -0.215 57.912 58.100 0.044 0.000 1.384 222 Y CB 0.370 38.850 38.460 0.033 0.000 1.199 222 Y HN 0.503 nan 8.280 nan 0.000 0.517 223 L N 3.107 124.246 121.223 -0.139 0.000 2.079 223 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 223 L C 1.624 178.296 176.870 -0.330 0.000 1.081 223 L CA 1.566 56.313 54.840 -0.154 0.000 0.752 223 L CB -0.208 41.828 42.059 -0.037 0.000 0.896 223 L HN 0.512 nan 8.230 nan 0.000 0.433 224 E N 0.226 120.030 120.200 -0.659 0.000 2.265 224 E HA -0.111 4.239 4.350 -0.001 0.000 0.196 224 E C 1.690 178.015 176.600 -0.460 0.000 0.996 224 E CA 0.992 57.061 56.400 -0.551 0.000 0.832 224 E CB -0.203 29.154 29.700 -0.572 0.000 0.756 224 E HN 0.433 nan 8.360 nan 0.000 0.491 225 G N 0.565 109.021 108.800 -0.574 0.000 3.702 225 G HA2 0.159 4.118 3.960 -0.001 0.000 0.288 225 G HA3 0.159 4.118 3.960 -0.001 0.000 0.288 225 G C -0.089 174.775 174.900 -0.059 0.000 1.193 225 G CA 0.230 45.271 45.100 -0.098 0.000 0.952 225 G HN 0.208 nan 8.290 nan 0.000 0.544 226 T N -2.416 112.067 114.554 -0.117 0.000 2.841 226 T HA 0.767 5.116 4.350 -0.001 0.000 0.296 226 T C -0.873 173.764 174.700 -0.105 0.000 1.166 226 T CA -0.820 61.233 62.100 -0.079 0.000 1.007 226 T CB 2.271 71.107 68.868 -0.053 0.000 1.253 226 T HN -0.041 nan 8.240 nan 0.000 0.511 227 L N 0.591 121.760 121.223 -0.089 0.000 2.327 227 L HA 0.766 5.105 4.340 -0.001 0.000 0.258 227 L C -1.477 175.334 176.870 -0.100 0.000 1.024 227 L CA -1.379 53.381 54.840 -0.133 0.000 0.825 227 L CB 2.270 44.221 42.059 -0.180 0.000 1.386 227 L HN 0.661 nan 8.230 nan 0.000 0.417 228 L N 1.984 123.113 121.223 -0.156 0.000 2.341 228 L HA 0.455 4.795 4.340 -0.001 0.000 0.278 228 L C -0.615 176.132 176.870 -0.205 0.000 1.005 228 L CA -0.133 54.619 54.840 -0.147 0.000 0.818 228 L CB 1.384 43.347 42.059 -0.159 0.000 1.259 228 L HN 0.506 nan 8.230 nan 0.000 0.418 229 K N 7.295 127.620 120.400 -0.126 0.000 2.499 229 K HA 0.511 4.831 4.320 -0.001 0.000 0.215 229 K C -2.751 173.813 176.600 -0.060 0.000 1.041 229 K CA -1.581 54.642 56.287 -0.107 0.000 1.031 229 K CB 0.926 33.413 32.500 -0.022 0.000 1.479 229 K HN 0.436 nan 8.250 nan 0.000 0.518 230 P HA 0.180 nan 4.420 nan 0.000 0.286 230 P C -1.184 176.204 177.300 0.148 0.000 1.292 230 P CA -0.690 62.414 63.100 0.006 0.000 0.842 230 P CB 0.943 32.623 31.700 -0.033 0.000 1.207 231 N N 0.440 119.228 118.700 0.148 0.000 2.513 231 N HA 0.191 4.931 4.740 -0.001 0.000 0.274 231 N C 0.196 175.847 175.510 0.235 0.000 1.189 231 N CA -0.338 52.816 53.050 0.173 0.000 0.975 231 N CB 0.502 39.043 38.487 0.090 0.000 1.157 231 N HN 0.390 nan 8.380 nan 0.000 0.465 232 M N 0.494 120.195 119.600 0.169 0.000 2.202 232 M HA 0.137 4.617 4.480 -0.001 0.000 0.316 232 M C -0.100 176.212 176.300 0.021 0.000 1.138 232 M CA -0.657 54.656 55.300 0.021 0.000 1.151 232 M CB 0.981 33.486 32.600 -0.159 0.000 1.422 232 M HN 0.222 nan 8.290 nan 0.000 0.471 233 V N 1.683 121.592 119.914 -0.008 0.000 2.368 233 V HA 0.347 4.467 4.120 -0.001 0.000 0.266 233 V C 0.287 176.353 176.094 -0.047 0.000 1.045 233 V CA -0.183 62.114 62.300 -0.004 0.000 0.899 233 V CB 0.281 32.110 31.823 0.010 0.000 1.006 233 V HN 1.001 nan 8.190 nan 0.000 0.470 234 T N 4.185 118.711 114.554 -0.048 0.000 2.841 234 T HA 0.667 5.017 4.350 -0.001 0.000 0.296 234 T C -3.055 171.580 174.700 -0.108 0.000 1.166 234 T CA -2.034 60.009 62.100 -0.096 0.000 1.007 234 T CB 2.651 71.479 68.868 -0.066 0.000 1.253 234 T HN 0.369 nan 8.240 nan 0.000 0.511 235 P HA 0.350 nan 4.420 nan 0.000 0.274 235 P C 0.543 177.697 177.300 -0.243 0.000 1.256 235 P CA -0.071 62.928 63.100 -0.168 0.000 0.795 235 P CB 0.162 31.830 31.700 -0.054 0.000 1.038 236 G N -0.172 108.280 108.800 -0.579 0.000 2.636 236 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.246 236 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.246 236 G C 0.945 175.677 174.900 -0.280 0.000 1.216 236 G CA -0.114 44.522 45.100 -0.773 0.000 0.854 236 G HN 0.562 nan 8.290 nan 0.000 0.572 237 H N 1.224 120.215 119.070 -0.133 0.000 2.421 237 H HA -0.071 4.484 4.556 -0.001 0.000 0.298 237 H C 2.483 177.776 175.328 -0.058 0.000 1.087 237 H CA 1.442 57.453 56.048 -0.062 0.000 1.330 237 H CB -0.039 29.707 29.762 -0.027 0.000 1.388 237 H HN 0.476 nan 8.280 nan 0.000 0.526 238 A N 0.033 122.880 122.820 0.045 0.000 2.379 238 A HA 0.111 4.431 4.320 -0.001 0.000 0.236 238 A C 0.807 178.383 177.584 -0.013 0.000 1.272 238 A CA -0.292 51.755 52.037 0.016 0.000 0.886 238 A CB -0.572 18.437 19.000 0.016 0.000 0.962 238 A HN 0.360 nan 8.150 nan 0.000 0.504 239 C N 1.772 121.050 119.300 -0.036 0.000 2.629 239 C HA 0.313 4.772 4.460 -0.001 0.000 0.410 239 C C 2.360 177.356 174.990 0.011 0.000 1.339 239 C CA 0.651 59.659 59.018 -0.017 0.000 1.810 239 C CB -0.694 27.043 27.740 -0.005 0.000 2.549 239 C HN 0.710 nan 8.230 nan 0.000 0.589 240 T N 2.227 116.782 114.554 0.002 0.000 2.867 240 T HA -0.128 4.221 4.350 -0.001 0.000 0.268 240 T C 0.834 175.514 174.700 -0.033 0.000 1.057 240 T CA 0.951 63.044 62.100 -0.012 0.000 1.136 240 T CB -0.214 68.645 68.868 -0.015 0.000 0.874 240 T HN 0.873 nan 8.240 nan 0.000 0.466 241 Q N 1.399 121.175 119.800 -0.039 0.000 2.373 241 Q HA 0.249 4.588 4.340 -0.001 0.000 0.255 241 Q C -0.871 175.008 176.000 -0.202 0.000 0.980 241 Q CA -0.132 55.580 55.803 -0.151 0.000 0.882 241 Q CB 0.525 29.147 28.738 -0.194 0.000 1.249 241 Q HN 0.405 nan 8.270 nan 0.000 0.438 242 K N 2.386 122.579 120.400 -0.344 0.000 2.203 242 K HA 0.424 4.743 4.320 -0.001 0.000 0.251 242 K C -1.488 174.818 176.600 -0.489 0.000 0.944 242 K CA -0.557 55.578 56.287 -0.253 0.000 0.829 242 K CB 1.401 33.820 32.500 -0.135 0.000 1.125 242 K HN 0.468 nan 8.250 nan 0.000 0.430 243 Y N -0.454 119.817 120.300 -0.049 0.000 2.576 243 Y HA 0.233 4.782 4.550 -0.001 0.000 0.346 243 Y C 0.493 176.330 175.900 -0.105 0.000 1.018 243 Y CA -0.970 57.102 58.100 -0.046 0.000 1.050 243 Y CB 2.064 40.513 38.460 -0.019 0.000 1.280 243 Y HN 0.661 nan 8.280 nan 0.000 0.474 244 S N -1.201 114.544 115.700 0.075 0.000 2.681 244 S HA 0.211 4.680 4.470 -0.001 0.000 0.270 244 S C 0.250 174.803 174.600 -0.078 0.000 1.209 244 S CA -0.381 57.788 58.200 -0.051 0.000 0.988 244 S CB 0.632 63.850 63.200 0.031 0.000 1.006 244 S HN 0.803 nan 8.310 nan 0.000 0.558 245 H N 0.091 119.202 119.070 0.068 0.000 2.462 245 H HA 0.065 4.621 4.556 -0.001 0.000 0.292 245 H C 1.684 177.030 175.328 0.030 0.000 1.049 245 H CA 1.589 57.662 56.048 0.043 0.000 1.334 245 H CB -0.065 29.718 29.762 0.034 0.000 1.404 245 H HN 0.633 nan 8.280 nan 0.000 0.544 246 E N 0.740 121.025 120.200 0.141 0.000 2.106 246 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 246 E C 1.829 178.462 176.600 0.055 0.000 0.984 246 E CA 0.992 57.443 56.400 0.083 0.000 0.806 246 E CB 0.043 29.790 29.700 0.080 0.000 0.750 246 E HN 0.589 nan 8.360 nan 0.000 0.458 247 E N 0.014 120.278 120.200 0.107 0.000 2.107 247 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 247 E C 2.083 178.724 176.600 0.069 0.000 0.982 247 E CA 0.641 57.143 56.400 0.171 0.000 0.809 247 E CB -0.082 29.803 29.700 0.307 0.000 0.756 247 E HN 0.268 nan 8.360 nan 0.000 0.459 248 I N 1.339 121.929 120.570 0.034 0.000 2.252 248 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 248 I C 2.557 178.639 176.117 -0.057 0.000 1.102 248 I CA 0.895 62.180 61.300 -0.025 0.000 1.385 248 I CB -0.244 37.747 38.000 -0.015 0.000 1.064 248 I HN 0.070 nan 8.210 nan 0.000 0.414 249 A N 0.250 123.043 122.820 -0.044 0.000 1.898 249 A HA -0.253 4.067 4.320 -0.001 0.000 0.216 249 A C 2.257 179.773 177.584 -0.115 0.000 1.181 249 A CA 1.774 53.769 52.037 -0.069 0.000 0.620 249 A CB -0.545 18.438 19.000 -0.028 0.000 0.819 249 A HN 0.364 nan 8.150 nan 0.000 0.442 250 M N 0.297 119.778 119.600 -0.199 0.000 2.086 250 M HA -0.009 4.470 4.480 -0.001 0.000 0.261 250 M C 2.161 178.178 176.300 -0.471 0.000 1.067 250 M CA 1.776 56.828 55.300 -0.413 0.000 1.116 250 M CB -0.694 31.470 32.600 -0.727 0.000 1.348 250 M HN 0.362 nan 8.290 nan 0.000 0.407 251 A N -1.315 121.285 122.820 -0.367 0.000 1.902 251 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 251 A C 2.203 179.766 177.584 -0.035 0.000 1.181 251 A CA 2.283 54.262 52.037 -0.097 0.000 0.623 251 A CB -1.377 17.669 19.000 0.077 0.000 0.818 251 A HN 0.568 nan 8.150 nan 0.000 0.443 252 T N -0.353 114.173 114.554 -0.047 0.000 2.674 252 T HA -0.115 4.234 4.350 -0.001 0.000 0.265 252 T C 1.899 176.632 174.700 0.055 0.000 1.039 252 T CA 1.677 63.779 62.100 0.003 0.000 1.150 252 T CB -0.466 68.365 68.868 -0.063 0.000 0.864 252 T HN 0.142 nan 8.240 nan 0.000 0.427 253 V N 1.568 121.506 119.914 0.040 0.000 2.407 253 V HA -0.181 3.938 4.120 -0.001 0.000 0.248 253 V C 2.773 178.933 176.094 0.110 0.000 1.055 253 V CA 1.943 64.313 62.300 0.116 0.000 1.049 253 V CB -1.144 30.732 31.823 0.087 0.000 0.662 253 V HN 0.543 nan 8.190 nan 0.000 0.455 254 T N 0.441 115.009 114.554 0.025 0.000 2.708 254 T HA -0.160 4.190 4.350 -0.001 0.000 0.266 254 T C 2.104 176.852 174.700 0.081 0.000 1.037 254 T CA 1.657 63.782 62.100 0.041 0.000 1.146 254 T CB -0.449 68.423 68.868 0.006 0.000 0.865 254 T HN 0.573 nan 8.240 nan 0.000 0.435 255 A N 1.236 124.099 122.820 0.070 0.000 1.908 255 A HA -0.036 4.283 4.320 -0.001 0.000 0.218 255 A C 2.307 179.927 177.584 0.059 0.000 1.181 255 A CA 1.341 53.417 52.037 0.065 0.000 0.627 255 A CB -0.868 18.165 19.000 0.055 0.000 0.818 255 A HN 0.489 nan 8.150 nan 0.000 0.445 256 L N -1.484 119.777 121.223 0.063 0.000 2.056 256 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 256 L C 2.804 179.788 176.870 0.190 0.000 1.078 256 L CA 1.348 56.183 54.840 -0.009 0.000 0.749 256 L CB -0.480 41.461 42.059 -0.196 0.000 0.901 256 L HN 0.318 nan 8.230 nan 0.000 0.433 257 R N 0.015 120.714 120.500 0.331 0.000 2.152 257 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 257 R C 2.185 178.590 176.300 0.173 0.000 1.117 257 R CA 1.084 57.378 56.100 0.324 0.000 0.981 257 R CB -0.155 30.256 30.300 0.184 0.000 0.870 257 R HN 0.323 nan 8.270 nan 0.000 0.451 258 R N -0.653 119.919 120.500 0.119 0.000 2.299 258 R HA 0.007 4.346 4.340 -0.001 0.000 0.197 258 R C 1.308 177.641 176.300 0.055 0.000 0.971 258 R CA 1.403 57.549 56.100 0.076 0.000 1.030 258 R CB 0.449 30.789 30.300 0.067 0.000 0.932 258 R HN 0.331 nan 8.270 nan 0.000 0.477 259 T N -5.081 109.503 114.554 0.050 0.000 3.051 259 T HA 0.158 4.508 4.350 -0.001 0.000 0.254 259 T C 0.410 175.051 174.700 -0.100 0.000 0.916 259 T CA -0.312 61.796 62.100 0.014 0.000 0.894 259 T CB 0.317 69.209 68.868 0.040 0.000 1.251 259 T HN -0.179 nan 8.240 nan 0.000 0.517 260 V N 4.555 124.387 119.914 -0.136 0.000 2.368 260 V HA 0.408 4.528 4.120 -0.001 0.000 0.266 260 V C -2.500 173.548 176.094 -0.076 0.000 1.045 260 V CA -1.973 60.084 62.300 -0.405 0.000 0.899 260 V CB 0.633 32.122 31.823 -0.556 0.000 1.006 260 V HN 0.251 nan 8.190 nan 0.000 0.470 261 P HA 0.098 nan 4.420 nan 0.000 0.266 261 P C -1.773 175.601 177.300 0.124 0.000 1.195 261 P CA -1.111 61.950 63.100 -0.066 0.000 0.768 261 P CB 0.195 31.811 31.700 -0.138 0.000 0.838 262 P HA -0.164 nan 4.420 nan 0.000 0.225 262 P C 0.915 178.232 177.300 0.028 0.000 1.148 262 P CA 1.172 64.245 63.100 -0.045 0.000 0.779 262 P CB -0.223 31.368 31.700 -0.182 0.000 0.780 263 A N 0.171 122.999 122.820 0.013 0.000 2.015 263 A HA -0.018 4.301 4.320 -0.001 0.000 0.219 263 A C 1.292 178.863 177.584 -0.020 0.000 1.163 263 A CA 0.552 52.580 52.037 -0.014 0.000 0.646 263 A CB -1.203 17.776 19.000 -0.034 0.000 0.806 263 A HN 0.086 nan 8.150 nan 0.000 0.448 264 V N 1.500 121.431 119.914 0.029 0.000 2.493 264 V HA -0.023 4.096 4.120 -0.001 0.000 0.292 264 V C 1.643 177.744 176.094 0.012 0.000 1.016 264 V CA 0.940 63.233 62.300 -0.011 0.000 1.097 264 V CB 0.433 32.207 31.823 -0.082 0.000 0.947 264 V HN 0.564 nan 8.190 nan 0.000 0.479 265 T N 3.690 118.169 114.554 -0.126 0.000 2.788 265 T HA 0.088 4.438 4.350 -0.001 0.000 0.268 265 T C 0.766 175.361 174.700 -0.176 0.000 1.044 265 T CA 1.407 63.362 62.100 -0.242 0.000 1.139 265 T CB -0.013 68.568 68.868 -0.478 0.000 0.867 265 T HN 0.971 nan 8.240 nan 0.000 0.454 266 G N -0.519 108.183 108.800 -0.164 0.000 2.632 266 G HA2 0.506 4.465 3.960 -0.001 0.000 0.292 266 G HA3 0.506 4.465 3.960 -0.001 0.000 0.292 266 G C -2.048 172.691 174.900 -0.268 0.000 1.465 266 G CA -0.663 44.336 45.100 -0.167 0.000 0.824 266 G HN 0.068 nan 8.290 nan 0.000 0.509 267 V N 1.207 120.923 119.914 -0.331 0.000 2.409 267 V HA 0.648 4.767 4.120 -0.001 0.000 0.291 267 V C 0.101 175.870 176.094 -0.542 0.000 1.020 267 V CA -0.474 61.510 62.300 -0.528 0.000 0.848 267 V CB 1.558 32.928 31.823 -0.755 0.000 0.990 267 V HN 1.069 nan 8.190 nan 0.000 0.430 268 T N 1.907 116.175 114.554 -0.477 0.000 2.963 268 T HA 0.612 4.961 4.350 -0.001 0.000 0.343 268 T C -0.494 174.041 174.700 -0.276 0.000 1.146 268 T CA -0.402 61.486 62.100 -0.353 0.000 1.016 268 T CB -0.101 68.601 68.868 -0.276 0.000 1.046 268 T HN 0.130 nan 8.240 nan 0.000 0.496 269 F N 3.121 123.055 119.950 -0.027 0.000 2.506 269 F HA 0.392 4.919 4.527 -0.001 0.000 0.351 269 F C 0.784 176.714 175.800 0.218 0.000 1.136 269 F CA -1.239 56.814 58.000 0.089 0.000 1.298 269 F CB 0.327 39.419 39.000 0.153 0.000 1.145 269 F HN 0.552 nan 8.300 nan 0.000 0.593 270 L N 0.136 121.609 121.223 0.418 0.000 2.357 270 L HA 0.515 4.854 4.340 -0.001 0.000 0.273 270 L C 0.913 178.004 176.870 0.369 0.000 1.080 270 L CA -0.320 54.742 54.840 0.371 0.000 0.803 270 L CB 0.982 43.167 42.059 0.210 0.000 1.174 270 L HN 0.614 nan 8.230 nan 0.000 0.443 271 S N 0.271 116.107 115.700 0.226 0.000 2.428 271 S HA 0.085 4.554 4.470 -0.001 0.000 0.230 271 S C 1.533 176.125 174.600 -0.013 0.000 1.014 271 S CA 0.240 58.370 58.200 -0.117 0.000 0.957 271 S CB -1.060 61.910 63.200 -0.383 0.000 0.784 271 S HN 1.672 nan 8.310 nan 0.000 0.499 272 G N 1.211 110.046 108.800 0.057 0.000 2.337 272 G HA2 0.021 3.980 3.960 -0.001 0.000 0.290 272 G HA3 0.021 3.980 3.960 -0.001 0.000 0.290 272 G C 1.059 176.007 174.900 0.080 0.000 1.003 272 G CA 0.657 45.798 45.100 0.068 0.000 0.825 272 G HN 1.848 nan 8.290 nan 0.000 0.509 273 G N -2.234 106.594 108.800 0.047 0.000 2.195 273 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.224 273 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.224 273 G C 0.408 175.324 174.900 0.028 0.000 0.990 273 G CA 0.727 45.860 45.100 0.056 0.000 0.639 273 G HN 1.064 nan 8.290 nan 0.000 0.514 274 Q N 1.195 120.999 119.800 0.007 0.000 2.454 274 Q HA 0.489 4.828 4.340 -0.001 0.000 0.247 274 Q C 1.154 177.114 176.000 -0.066 0.000 1.028 274 Q CA 0.448 56.241 55.803 -0.017 0.000 0.910 274 Q CB 0.715 29.422 28.738 -0.051 0.000 1.276 274 Q HN 0.705 nan 8.270 nan 0.000 0.489 275 S N 0.170 115.840 115.700 -0.049 0.000 2.600 275 S HA 0.034 4.504 4.470 -0.001 0.000 0.265 275 S C 0.662 175.203 174.600 -0.097 0.000 1.325 275 S CA -0.529 57.638 58.200 -0.055 0.000 1.002 275 S CB 0.866 64.051 63.200 -0.025 0.000 0.921 275 S HN 0.659 nan 8.310 nan 0.000 0.554 276 E N 0.538 120.687 120.200 -0.085 0.000 2.058 276 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 276 E C 1.815 178.346 176.600 -0.115 0.000 0.997 276 E CA 1.585 57.917 56.400 -0.112 0.000 0.801 276 E CB -0.195 29.471 29.700 -0.057 0.000 0.746 276 E HN 0.820 nan 8.360 nan 0.000 0.450 277 E N 1.193 121.358 120.200 -0.058 0.000 2.106 277 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 277 E C 1.862 178.438 176.600 -0.040 0.000 0.984 277 E CA 1.169 57.553 56.400 -0.028 0.000 0.806 277 E CB -0.010 29.701 29.700 0.020 0.000 0.750 277 E HN 0.262 nan 8.360 nan 0.000 0.458 278 E N -0.511 119.671 120.200 -0.030 0.000 2.077 278 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 278 E C 1.887 178.457 176.600 -0.050 0.000 0.989 278 E CA 1.047 57.449 56.400 0.002 0.000 0.800 278 E CB -0.199 29.521 29.700 0.033 0.000 0.746 278 E HN 0.315 nan 8.360 nan 0.000 0.452 279 A N 0.319 123.059 122.820 -0.134 0.000 1.972 279 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 279 A C 2.325 179.846 177.584 -0.105 0.000 1.169 279 A CA 1.697 53.608 52.037 -0.210 0.000 0.635 279 A CB -0.352 18.302 19.000 -0.577 0.000 0.810 279 A HN 0.233 nan 8.150 nan 0.000 0.446 280 S N -0.361 115.241 115.700 -0.164 0.000 2.371 280 S HA -0.013 4.456 4.470 -0.001 0.000 0.224 280 S C 1.803 176.278 174.600 -0.209 0.000 1.029 280 S CA 1.187 59.220 58.200 -0.279 0.000 0.978 280 S CB -0.395 62.451 63.200 -0.589 0.000 0.833 280 S HN 0.548 nan 8.310 nan 0.000 0.466 281 I N 2.204 122.709 120.570 -0.109 0.000 2.226 281 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 281 I C 2.091 178.146 176.117 -0.104 0.000 1.100 281 I CA 0.879 62.125 61.300 -0.089 0.000 1.374 281 I CB -0.415 37.392 38.000 -0.321 0.000 1.057 281 I HN 0.232 nan 8.210 nan 0.000 0.413 282 N N 0.767 119.430 118.700 -0.061 0.000 2.120 282 N HA -0.162 4.578 4.740 -0.001 0.000 0.188 282 N C 1.822 177.303 175.510 -0.047 0.000 1.024 282 N CA 1.122 54.170 53.050 -0.004 0.000 0.852 282 N CB -0.420 38.074 38.487 0.012 0.000 1.003 282 N HN 0.200 nan 8.380 nan 0.000 0.424 283 L N 1.610 122.815 121.223 -0.029 0.000 2.083 283 L HA -0.087 4.252 4.340 -0.001 0.000 0.209 283 L C 1.781 178.664 176.870 0.021 0.000 1.083 283 L CA 1.620 56.459 54.840 -0.001 0.000 0.752 283 L CB -1.018 41.102 42.059 0.101 0.000 0.899 283 L HN 0.107 nan 8.230 nan 0.000 0.433 284 N N -0.398 118.316 118.700 0.023 0.000 2.106 284 N HA -0.129 4.611 4.740 -0.001 0.000 0.188 284 N C 1.830 177.371 175.510 0.052 0.000 1.029 284 N CA 1.506 54.597 53.050 0.069 0.000 0.848 284 N CB -0.226 38.351 38.487 0.151 0.000 1.007 284 N HN 0.432 nan 8.380 nan 0.000 0.423 285 A N 0.366 123.205 122.820 0.032 0.000 1.972 285 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 285 A C 2.274 179.870 177.584 0.020 0.000 1.169 285 A CA 0.989 53.047 52.037 0.034 0.000 0.635 285 A CB -0.748 18.287 19.000 0.058 0.000 0.810 285 A HN 0.416 nan 8.150 nan 0.000 0.446 286 I N -0.014 120.555 120.570 -0.002 0.000 2.179 286 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 286 I C 2.078 178.227 176.117 0.053 0.000 1.088 286 I CA 1.217 62.514 61.300 -0.004 0.000 1.357 286 I CB -0.340 37.611 38.000 -0.081 0.000 1.051 286 I HN 0.358 nan 8.210 nan 0.000 0.409 287 N N 0.752 119.494 118.700 0.069 0.000 2.453 287 N HA -0.125 4.614 4.740 -0.001 0.000 0.183 287 N C 1.460 177.005 175.510 0.057 0.000 1.041 287 N CA 0.939 54.038 53.050 0.082 0.000 0.900 287 N CB 0.055 38.596 38.487 0.089 0.000 0.961 287 N HN 0.453 nan 8.380 nan 0.000 0.443 288 K N 0.100 120.526 120.400 0.045 0.000 2.356 288 K HA 0.081 4.401 4.320 -0.001 0.000 0.195 288 K C 0.666 177.279 176.600 0.021 0.000 1.037 288 K CA -0.215 56.091 56.287 0.033 0.000 1.014 288 K CB 0.266 32.786 32.500 0.032 0.000 0.815 288 K HN 0.033 nan 8.250 nan 0.000 0.507 289 C N 3.029 122.341 119.300 0.019 0.000 2.523 289 C HA 0.018 4.477 4.460 -0.001 0.000 0.406 289 C C -1.048 173.942 174.990 -0.001 0.000 1.449 289 C CA -1.461 57.558 59.018 0.001 0.000 1.588 289 C CB 0.344 28.081 27.740 -0.005 0.000 2.514 289 C HN 0.308 nan 8.230 nan 0.000 0.606 290 P HA -0.108 nan 4.420 nan 0.000 0.216 290 P C 0.320 177.607 177.300 -0.020 0.000 1.150 290 P CA 1.116 64.207 63.100 -0.014 0.000 0.843 290 P CB -0.095 31.595 31.700 -0.017 0.000 0.787 291 L N -0.803 120.405 121.223 -0.026 0.000 2.492 291 L HA -0.033 4.306 4.340 -0.001 0.000 0.280 291 L C 1.050 177.898 176.870 -0.036 0.000 1.240 291 L CA -0.342 54.481 54.840 -0.030 0.000 0.831 291 L CB -0.311 41.734 42.059 -0.024 0.000 1.100 291 L HN -0.021 nan 8.230 nan 0.000 0.505 292 L N 2.379 123.564 121.223 -0.064 0.000 2.367 292 L HA 0.161 4.500 4.340 -0.001 0.000 0.275 292 L C -0.311 176.448 176.870 -0.186 0.000 1.129 292 L CA -0.018 54.755 54.840 -0.110 0.000 0.839 292 L CB 0.306 42.291 42.059 -0.123 0.000 1.133 292 L HN 0.549 nan 8.230 nan 0.000 0.453 293 K N 6.502 126.769 120.400 -0.222 0.000 2.521 293 K HA 0.315 4.634 4.320 -0.001 0.000 0.248 293 K C -1.863 174.402 176.600 -0.558 0.000 0.978 293 K CA -1.277 54.777 56.287 -0.389 0.000 0.947 293 K CB 1.322 33.827 32.500 0.008 0.000 1.165 293 K HN 0.405 nan 8.250 nan 0.000 0.445 294 P HA -0.059 nan 4.420 nan 0.000 0.249 294 P C -0.926 175.990 177.300 -0.640 0.000 1.241 294 P CA 0.268 62.873 63.100 -0.824 0.000 0.781 294 P CB 0.180 31.362 31.700 -0.862 0.000 1.088 295 W N -0.740 120.521 121.300 -0.065 0.000 3.033 295 W HA 0.671 5.331 4.660 -0.001 0.000 0.336 295 W C -0.643 175.829 176.519 -0.079 0.000 1.173 295 W CA -1.746 55.544 57.345 -0.092 0.000 1.185 295 W CB 0.982 30.367 29.460 -0.124 0.000 1.425 295 W HN -0.223 nan 8.180 nan 0.000 0.536 296 A N 2.373 125.296 122.820 0.172 0.000 2.511 296 A HA 0.466 4.786 4.320 -0.001 0.000 0.242 296 A C -0.584 177.050 177.584 0.083 0.000 1.069 296 A CA 0.078 52.163 52.037 0.080 0.000 0.763 296 A CB 0.214 19.202 19.000 -0.020 0.000 1.001 296 A HN 0.646 nan 8.150 nan 0.000 0.498 297 L N 3.334 124.625 121.223 0.114 0.000 2.337 297 L HA 0.398 4.738 4.340 -0.001 0.000 0.269 297 L C 0.520 177.479 176.870 0.148 0.000 1.018 297 L CA -0.154 54.779 54.840 0.156 0.000 0.876 297 L CB 1.227 43.474 42.059 0.313 0.000 1.236 297 L HN 0.930 nan 8.230 nan 0.000 0.436 298 T N 1.628 116.203 114.554 0.034 0.000 2.598 298 T HA 0.673 5.022 4.350 -0.001 0.000 0.254 298 T C -1.045 173.664 174.700 0.015 0.000 0.889 298 T CA -0.337 61.769 62.100 0.009 0.000 1.091 298 T CB 1.079 69.818 68.868 -0.214 0.000 1.437 298 T HN 0.207 nan 8.240 nan 0.000 0.542 299 F N -0.061 119.734 119.950 -0.258 0.000 2.579 299 F HA 0.837 5.363 4.527 -0.001 0.000 0.324 299 F C -0.101 175.453 175.800 -0.410 0.000 1.058 299 F CA -1.136 56.531 58.000 -0.555 0.000 0.944 299 F CB 1.801 40.055 39.000 -1.243 0.000 1.245 299 F HN 0.361 nan 8.300 nan 0.000 0.477 300 S N 1.969 117.554 115.700 -0.191 0.000 2.293 300 S HA 0.429 4.898 4.470 -0.001 0.000 0.154 300 S C -1.885 172.873 174.600 0.263 0.000 1.602 300 S CA -0.384 57.813 58.200 -0.006 0.000 1.260 300 S CB -0.611 62.582 63.200 -0.011 0.000 1.270 300 S HN 0.512 nan 8.310 nan 0.000 0.416 301 Y N 0.892 121.386 120.300 0.324 0.000 2.334 301 Y HA 0.663 5.213 4.550 -0.001 0.000 0.328 301 Y C 1.259 177.254 175.900 0.159 0.000 1.130 301 Y CA -0.661 57.567 58.100 0.214 0.000 1.163 301 Y CB 1.375 39.936 38.460 0.168 0.000 1.207 301 Y HN 0.469 nan 8.280 nan 0.000 0.471 302 G N 2.007 110.973 108.800 0.276 0.000 2.764 302 G HA2 0.022 3.982 3.960 -0.001 0.000 0.218 302 G HA3 0.022 3.982 3.960 -0.001 0.000 0.218 302 G C 1.355 176.333 174.900 0.129 0.000 1.304 302 G CA -0.172 45.029 45.100 0.168 0.000 0.847 302 G HN 0.531 nan 8.290 nan 0.000 0.610 303 R N 0.751 121.301 120.500 0.083 0.000 2.092 303 R HA 0.091 4.430 4.340 -0.001 0.000 0.231 303 R C 2.682 178.993 176.300 0.018 0.000 1.119 303 R CA 1.131 57.258 56.100 0.046 0.000 0.970 303 R CB -0.301 30.009 30.300 0.017 0.000 0.864 303 R HN 0.325 nan 8.270 nan 0.000 0.440 304 A N 0.355 123.147 122.820 -0.047 0.000 2.248 304 A HA -0.015 4.305 4.320 -0.001 0.000 0.210 304 A C 1.714 179.294 177.584 -0.007 0.000 1.174 304 A CA 0.899 52.853 52.037 -0.139 0.000 0.750 304 A CB -0.118 18.562 19.000 -0.533 0.000 0.780 304 A HN 0.220 nan 8.150 nan 0.000 0.478 305 L N -2.408 118.881 121.223 0.111 0.000 2.781 305 L HA 0.118 4.457 4.340 -0.001 0.000 0.245 305 L C 1.884 178.882 176.870 0.214 0.000 1.118 305 L CA 0.308 55.261 54.840 0.189 0.000 0.918 305 L CB 0.257 42.491 42.059 0.292 0.000 1.246 305 L HN 0.382 nan 8.230 nan 0.000 0.526 306 Q N -0.793 119.098 119.800 0.153 0.000 2.245 306 Q HA 0.244 4.583 4.340 -0.001 0.000 0.236 306 Q C 2.094 178.187 176.000 0.154 0.000 0.842 306 Q CA 0.492 56.397 55.803 0.171 0.000 0.945 306 Q CB 0.741 29.596 28.738 0.195 0.000 1.122 306 Q HN 0.367 nan 8.270 nan 0.000 0.506 307 A N 1.295 124.174 122.820 0.099 0.000 1.859 307 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 307 A C 2.210 179.844 177.584 0.084 0.000 1.209 307 A CA 2.382 54.461 52.037 0.069 0.000 0.639 307 A CB -0.799 18.221 19.000 0.033 0.000 0.835 307 A HN 0.265 nan 8.150 nan 0.000 0.450 308 S N -0.455 115.298 115.700 0.088 0.000 2.368 308 S HA 0.051 4.521 4.470 -0.001 0.000 0.224 308 S C 2.349 177.031 174.600 0.137 0.000 1.029 308 S CA 1.136 59.392 58.200 0.094 0.000 0.988 308 S CB -0.594 62.652 63.200 0.077 0.000 0.838 308 S HN 0.857 nan 8.310 nan 0.000 0.462 309 A N 1.589 124.513 122.820 0.174 0.000 1.892 309 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 309 A C 2.142 179.904 177.584 0.297 0.000 1.188 309 A CA 1.650 53.823 52.037 0.226 0.000 0.631 309 A CB -0.875 18.262 19.000 0.229 0.000 0.822 309 A HN 0.410 nan 8.150 nan 0.000 0.447 310 L N -0.177 121.212 121.223 0.277 0.000 2.012 310 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 310 L C 2.415 179.409 176.870 0.207 0.000 1.073 310 L CA 2.708 57.693 54.840 0.243 0.000 0.748 310 L CB -0.481 41.627 42.059 0.081 0.000 0.891 310 L HN 0.493 nan 8.230 nan 0.000 0.431 311 K N -0.921 119.558 120.400 0.131 0.000 2.057 311 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 311 K C 1.983 178.645 176.600 0.103 0.000 1.049 311 K CA 1.351 57.687 56.287 0.081 0.000 0.931 311 K CB -0.254 32.280 32.500 0.056 0.000 0.714 311 K HN 0.433 nan 8.250 nan 0.000 0.440 312 A N 0.538 123.448 122.820 0.150 0.000 1.933 312 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 312 A C 1.873 179.594 177.584 0.228 0.000 1.175 312 A CA 1.433 53.566 52.037 0.159 0.000 0.628 312 A CB -0.973 18.123 19.000 0.161 0.000 0.814 312 A HN 0.730 nan 8.150 nan 0.000 0.444 313 W N 0.242 121.595 121.300 0.089 0.000 2.379 313 W HA 0.098 4.757 4.660 -0.001 0.000 0.307 313 W C 1.696 178.257 176.519 0.070 0.000 1.200 313 W CA 1.899 59.313 57.345 0.115 0.000 1.297 313 W CB -0.704 28.860 29.460 0.173 0.000 1.140 313 W HN 0.685 nan 8.180 nan 0.000 0.507 314 G N -0.162 108.563 108.800 -0.126 0.000 2.200 314 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.268 314 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.268 314 G C 1.329 175.798 174.900 -0.719 0.000 0.986 314 G CA 1.353 46.253 45.100 -0.333 0.000 0.677 314 G HN 1.592 nan 8.290 nan 0.000 0.532 315 G N -1.631 106.176 108.800 -1.655 0.000 2.141 315 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.242 315 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.242 315 G C 0.123 174.481 174.900 -0.902 0.000 0.982 315 G CA 1.013 45.034 45.100 -1.798 0.000 0.662 315 G HN 1.066 nan 8.290 nan 0.000 0.527 316 K N -0.013 120.007 120.400 -0.632 0.000 2.274 316 K HA 0.443 4.763 4.320 -0.001 0.000 0.262 316 K C 1.040 177.719 176.600 0.130 0.000 0.961 316 K CA -0.592 55.590 56.287 -0.175 0.000 0.833 316 K CB 2.007 34.441 32.500 -0.110 0.000 1.102 316 K HN 0.084 nan 8.250 nan 0.000 0.436 317 K N 2.052 122.516 120.400 0.107 0.000 2.211 317 K HA -0.192 4.127 4.320 -0.001 0.000 0.204 317 K C 0.487 177.250 176.600 0.272 0.000 1.047 317 K CA 1.685 58.117 56.287 0.242 0.000 0.935 317 K CB 0.305 32.844 32.500 0.065 0.000 0.728 317 K HN 0.482 nan 8.250 nan 0.000 0.452 318 E N 0.352 120.651 120.200 0.165 0.000 2.338 318 E HA -0.085 4.264 4.350 -0.001 0.000 0.197 318 E C 0.864 177.563 176.600 0.165 0.000 1.007 318 E CA 0.729 57.212 56.400 0.137 0.000 0.849 318 E CB 0.048 29.795 29.700 0.079 0.000 0.774 318 E HN 0.303 nan 8.360 nan 0.000 0.506 319 N N 0.323 119.160 118.700 0.228 0.000 2.270 319 N HA 0.052 4.792 4.740 -0.001 0.000 0.198 319 N C 1.357 177.052 175.510 0.308 0.000 1.117 319 N CA 0.003 53.199 53.050 0.243 0.000 0.845 319 N CB 0.346 38.976 38.487 0.238 0.000 0.980 319 N HN 0.198 nan 8.380 nan 0.000 0.486 320 L N 1.122 122.542 121.223 0.329 0.000 1.990 320 L HA -0.213 4.126 4.340 -0.001 0.000 0.213 320 L C 2.165 179.112 176.870 0.127 0.000 1.072 320 L CA 1.621 56.603 54.840 0.237 0.000 0.755 320 L CB -0.002 42.191 42.059 0.222 0.000 0.889 320 L HN -0.055 nan 8.230 nan 0.000 0.432 321 K N -0.089 120.381 120.400 0.117 0.000 2.026 321 K HA -0.132 4.188 4.320 -0.001 0.000 0.208 321 K C 2.106 178.760 176.600 0.088 0.000 1.048 321 K CA 1.505 57.841 56.287 0.083 0.000 0.929 321 K CB -0.572 31.972 32.500 0.074 0.000 0.713 321 K HN 0.527 nan 8.250 nan 0.000 0.439 322 A N 1.301 124.186 122.820 0.109 0.000 1.930 322 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 322 A C 2.393 180.053 177.584 0.125 0.000 1.175 322 A CA 1.974 54.075 52.037 0.106 0.000 0.627 322 A CB -0.526 18.539 19.000 0.109 0.000 0.815 322 A HN 0.311 nan 8.150 nan 0.000 0.443 323 A N -0.621 122.297 122.820 0.165 0.000 1.902 323 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 323 A C 2.116 179.783 177.584 0.137 0.000 1.181 323 A CA 1.620 53.769 52.037 0.186 0.000 0.623 323 A CB -0.553 18.601 19.000 0.257 0.000 0.818 323 A HN 0.649 nan 8.150 nan 0.000 0.443 324 Q N -1.186 118.670 119.800 0.095 0.000 2.167 324 Q HA -0.187 4.153 4.340 -0.001 0.000 0.202 324 Q C 2.026 178.095 176.000 0.116 0.000 0.970 324 Q CA 1.382 57.247 55.803 0.103 0.000 0.855 324 Q CB -0.114 28.654 28.738 0.049 0.000 0.911 324 Q HN 0.679 nan 8.270 nan 0.000 0.438 325 E N 0.961 121.209 120.200 0.081 0.000 2.110 325 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 325 E C 1.681 178.311 176.600 0.050 0.000 0.988 325 E CA 1.044 57.474 56.400 0.051 0.000 0.804 325 E CB 0.142 29.871 29.700 0.048 0.000 0.745 325 E HN 0.209 nan 8.360 nan 0.000 0.458 326 E N -0.614 119.638 120.200 0.087 0.000 2.072 326 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 326 E C 1.945 178.604 176.600 0.098 0.000 0.985 326 E CA 0.958 57.410 56.400 0.088 0.000 0.801 326 E CB -0.589 29.179 29.700 0.114 0.000 0.750 326 E HN 0.429 nan 8.360 nan 0.000 0.452 327 Y N 1.705 122.012 120.300 0.012 0.000 2.163 327 Y HA -0.187 4.362 4.550 -0.001 0.000 0.288 327 Y C 2.216 178.107 175.900 -0.014 0.000 1.136 327 Y CA 1.047 59.144 58.100 -0.006 0.000 1.147 327 Y CB -0.557 37.882 38.460 -0.035 0.000 0.987 327 Y HN -0.204 nan 8.280 nan 0.000 0.509 328 V N 1.270 120.991 119.914 -0.323 0.000 2.332 328 V HA -0.345 3.774 4.120 -0.001 0.000 0.248 328 V C 2.360 178.304 176.094 -0.250 0.000 1.055 328 V CA 2.408 64.480 62.300 -0.381 0.000 1.038 328 V CB -0.686 31.044 31.823 -0.155 0.000 0.651 328 V HN 0.361 nan 8.190 nan 0.000 0.450 329 K N -0.406 119.915 120.400 -0.132 0.000 2.097 329 K HA -0.147 4.173 4.320 -0.001 0.000 0.206 329 K C 2.389 178.928 176.600 -0.102 0.000 1.049 329 K CA 1.082 57.322 56.287 -0.078 0.000 0.933 329 K CB -0.193 32.293 32.500 -0.023 0.000 0.717 329 K HN 0.290 nan 8.250 nan 0.000 0.442 330 R N 0.282 120.705 120.500 -0.128 0.000 2.115 330 R HA 0.027 4.367 4.340 -0.001 0.000 0.226 330 R C 2.138 178.293 176.300 -0.242 0.000 1.100 330 R CA 1.108 57.120 56.100 -0.146 0.000 0.980 330 R CB -0.810 29.447 30.300 -0.072 0.000 0.875 330 R HN 0.205 nan 8.270 nan 0.000 0.445 331 A N 1.140 123.773 122.820 -0.311 0.000 1.898 331 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 331 A C 2.335 179.805 177.584 -0.190 0.000 1.181 331 A CA 0.976 52.835 52.037 -0.297 0.000 0.620 331 A CB -0.497 18.243 19.000 -0.434 0.000 0.819 331 A HN 0.174 nan 8.150 nan 0.000 0.442 332 L N -0.814 120.316 121.223 -0.155 0.000 2.056 332 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 332 L C 3.118 179.956 176.870 -0.054 0.000 1.078 332 L CA 1.018 55.814 54.840 -0.073 0.000 0.749 332 L CB -0.570 41.462 42.059 -0.047 0.000 0.901 332 L HN 0.432 nan 8.230 nan 0.000 0.433 333 A N 0.300 123.066 122.820 -0.090 0.000 1.877 333 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 333 A C 2.058 179.429 177.584 -0.355 0.000 1.186 333 A CA 1.935 53.892 52.037 -0.133 0.000 0.620 333 A CB -0.588 18.294 19.000 -0.196 0.000 0.822 333 A HN 0.442 nan 8.150 nan 0.000 0.443 334 N N -0.205 118.248 118.700 -0.412 0.000 2.309 334 N HA -0.098 4.642 4.740 -0.001 0.000 0.182 334 N C 1.960 177.357 175.510 -0.188 0.000 1.018 334 N CA 1.289 54.029 53.050 -0.516 0.000 0.876 334 N CB -0.301 37.502 38.487 -1.140 0.000 0.972 334 N HN 0.500 nan 8.380 nan 0.000 0.434 335 S N 0.876 116.548 115.700 -0.046 0.000 2.368 335 S HA 0.036 4.506 4.470 -0.001 0.000 0.225 335 S C 1.982 176.636 174.600 0.091 0.000 1.030 335 S CA 0.609 58.888 58.200 0.132 0.000 0.999 335 S CB -0.085 63.166 63.200 0.084 0.000 0.844 335 S HN 0.210 nan 8.310 nan 0.000 0.459 336 L N 0.898 122.157 121.223 0.061 0.000 2.109 336 L HA 0.031 4.370 4.340 -0.001 0.000 0.207 336 L C 2.958 179.895 176.870 0.113 0.000 1.086 336 L CA 1.031 55.934 54.840 0.105 0.000 0.760 336 L CB -0.686 41.481 42.059 0.179 0.000 0.910 336 L HN 0.400 nan 8.230 nan 0.000 0.437 337 A N 0.172 123.019 122.820 0.045 0.000 1.933 337 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 337 A C 2.289 179.923 177.584 0.084 0.000 1.175 337 A CA 1.639 53.697 52.037 0.035 0.000 0.628 337 A CB -1.137 17.775 19.000 -0.147 0.000 0.814 337 A HN 0.708 nan 8.150 nan 0.000 0.444 338 C N -1.680 117.691 119.300 0.118 0.000 2.525 338 C HA 0.288 4.748 4.460 -0.001 0.000 0.279 338 C C 1.536 176.586 174.990 0.100 0.000 1.437 338 C CA 0.437 59.539 59.018 0.141 0.000 1.704 338 C CB -1.705 26.145 27.740 0.185 0.000 1.672 338 C HN 0.616 nan 8.230 nan 0.000 0.582 339 Q N -0.216 119.637 119.800 0.090 0.000 2.157 339 Q HA 0.264 4.603 4.340 -0.001 0.000 0.235 339 Q C 1.524 177.566 176.000 0.069 0.000 0.803 339 Q CA 0.497 56.342 55.803 0.071 0.000 0.967 339 Q CB 0.936 29.712 28.738 0.062 0.000 1.150 339 Q HN 0.716 nan 8.270 nan 0.000 0.482 340 G N 2.131 110.981 108.800 0.083 0.000 2.153 340 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.252 340 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.252 340 G C 0.449 175.394 174.900 0.076 0.000 0.994 340 G CA 0.607 45.754 45.100 0.078 0.000 0.698 340 G HN 0.249 nan 8.290 nan 0.000 0.521 341 K N -0.793 119.662 120.400 0.091 0.000 2.440 341 K HA 0.243 4.562 4.320 -0.001 0.000 0.206 341 K C 0.193 176.855 176.600 0.104 0.000 1.025 341 K CA -0.613 55.718 56.287 0.074 0.000 1.135 341 K CB 0.643 33.179 32.500 0.059 0.000 0.856 341 K HN 0.391 nan 8.250 nan 0.000 0.502 342 Y N 2.453 122.749 120.300 -0.006 0.000 2.316 342 Y HA 0.126 4.676 4.550 -0.001 0.000 0.331 342 Y C 0.003 175.888 175.900 -0.024 0.000 1.083 342 Y CA -0.289 57.800 58.100 -0.018 0.000 1.206 342 Y CB 0.776 39.221 38.460 -0.024 0.000 1.195 342 Y HN 0.031 nan 8.280 nan 0.000 0.497 343 T N 3.882 118.020 114.554 -0.694 0.000 2.933 343 T HA 0.358 4.708 4.350 -0.001 0.000 0.305 343 T C -2.321 171.944 174.700 -0.724 0.000 1.092 343 T CA -2.070 59.692 62.100 -0.564 0.000 1.008 343 T CB 1.947 70.662 68.868 -0.255 0.000 1.102 343 T HN 0.311 nan 8.240 nan 0.000 0.469 344 P HA -0.086 nan 4.420 nan 0.000 0.217 344 P C 0.909 178.078 177.300 -0.218 0.000 1.148 344 P CA 0.951 63.857 63.100 -0.324 0.000 0.834 344 P CB 0.051 31.648 31.700 -0.173 0.000 0.783 345 S N -0.872 114.713 115.700 -0.192 0.000 2.598 345 S HA 0.297 4.767 4.470 -0.001 0.000 0.256 345 S C 0.905 175.443 174.600 -0.103 0.000 1.350 345 S CA -0.228 57.902 58.200 -0.117 0.000 0.984 345 S CB -0.255 62.888 63.200 -0.094 0.000 0.930 345 S HN 0.125 nan 8.310 nan 0.000 0.577 346 G N 1.397 110.162 108.800 -0.058 0.000 2.741 346 G HA2 0.321 4.280 3.960 -0.001 0.000 0.301 346 G HA3 0.321 4.280 3.960 -0.001 0.000 0.301 346 G C 0.150 175.034 174.900 -0.027 0.000 0.834 346 G CA -0.373 44.707 45.100 -0.033 0.000 1.683 346 G HN 0.773 nan 8.290 nan 0.000 0.506 347 Q N -1.953 117.832 119.800 -0.025 0.000 2.439 347 Q HA -0.262 4.077 4.340 -0.001 0.000 0.247 347 Q C 0.572 176.560 176.000 -0.020 0.000 0.899 347 Q CA 1.472 57.271 55.803 -0.008 0.000 1.201 347 Q CB -2.133 26.608 28.738 0.005 0.000 1.608 347 Q HN 1.135 nan 8.270 nan 0.000 0.563 360 N N -0.583 118.133 118.700 0.026 0.000 2.218 360 N HA 0.244 4.984 4.740 -0.001 0.000 0.224 360 N C 0.601 176.113 175.510 0.003 0.000 1.248 360 N CA 0.140 53.188 53.050 -0.004 0.000 0.875 360 N CB 0.140 38.494 38.487 -0.221 0.000 1.165 360 N HN 0.581 nan 8.380 nan 0.000 0.485 361 H N -0.358 118.806 119.070 0.157 0.000 2.547 361 H HA 0.364 4.920 4.556 -0.001 0.000 0.266 361 H C 0.737 176.113 175.328 0.080 0.000 0.988 361 H CA 0.789 56.904 56.048 0.111 0.000 1.147 361 H CB 0.317 30.120 29.762 0.068 0.000 1.365 361 H HN 0.313 nan 8.280 nan 0.000 0.589 362 A N 0.022 122.918 122.820 0.126 0.000 2.337 362 A HA 0.199 4.518 4.320 -0.001 0.000 0.227 362 A C -0.202 177.201 177.584 -0.303 0.000 1.259 362 A CA -0.084 51.899 52.037 -0.090 0.000 0.870 362 A CB -0.192 18.695 19.000 -0.188 0.000 0.927 362 A HN 0.128 nan 8.150 nan 0.000 0.497 363 Y N 0.000 120.341 120.300 0.068 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 363 Y CB 0.000 38.486 38.460 0.043 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758