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 3dfq_1_D DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AASESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN H 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 0.000 177.142 177.300 -0.264 0.000 1.155 1 P CA 0.000 63.037 63.100 -0.106 0.000 0.800 1 P CB 0.000 31.607 31.700 -0.155 0.000 0.726 2 H N 0.649 119.699 119.070 -0.035 0.000 2.457 2 H HA 0.442 5.001 4.556 0.004 0.000 0.335 2 H C -0.268 174.893 175.328 -0.278 0.000 1.115 2 H CA -0.347 55.616 56.048 -0.142 0.000 1.219 2 H CB 2.557 32.242 29.762 -0.128 0.000 1.471 2 H HN 0.004 nan 8.280 nan 0.000 0.491 3 S N 2.561 118.121 115.700 -0.234 0.000 2.523 3 S HA 0.124 4.596 4.470 0.004 0.000 0.275 3 S C -0.393 173.900 174.600 -0.511 0.000 1.281 3 S CA -0.447 57.581 58.200 -0.286 0.000 1.050 3 S CB 0.052 63.152 63.200 -0.166 0.000 0.937 3 S HN 0.564 nan 8.310 nan 0.000 0.492 4 H N 4.254 123.257 119.070 -0.110 0.000 2.448 4 H HA 0.280 4.838 4.556 0.004 0.000 0.237 4 H C -2.430 172.829 175.328 -0.116 0.000 1.391 4 H CA -1.558 54.436 56.048 -0.090 0.000 1.477 4 H CB 0.115 29.828 29.762 -0.083 0.000 1.520 4 H HN 0.530 nan 8.280 nan 0.000 0.502 5 P HA -0.104 nan 4.420 nan 0.000 0.255 5 P C 0.855 178.138 177.300 -0.029 0.000 1.132 5 P CA 0.323 63.395 63.100 -0.046 0.000 0.766 5 P CB 0.601 32.276 31.700 -0.043 0.000 0.715 6 A N 4.084 126.884 122.820 -0.032 0.000 2.016 6 A HA 0.089 4.411 4.320 0.004 0.000 0.217 6 A C 0.703 178.272 177.584 -0.024 0.000 1.162 6 A CA 0.986 53.019 52.037 -0.006 0.000 0.662 6 A CB -0.141 18.881 19.000 0.036 0.000 0.812 6 A HN 0.508 nan 8.150 nan 0.000 0.450 7 L N -0.451 120.737 121.223 -0.059 0.000 2.388 7 L HA 0.412 4.754 4.340 0.004 0.000 0.264 7 L C 0.151 176.955 176.870 -0.111 0.000 0.998 7 L CA -0.826 53.956 54.840 -0.096 0.000 0.817 7 L CB 2.362 44.320 42.059 -0.169 0.000 1.338 7 L HN 0.197 nan 8.230 nan 0.000 0.414 8 T N -2.389 112.108 114.554 -0.095 0.000 2.874 8 T HA 0.346 4.698 4.350 0.004 0.000 0.281 8 T C -2.107 172.525 174.700 -0.112 0.000 0.994 8 T CA -1.758 60.292 62.100 -0.083 0.000 1.015 8 T CB 1.532 70.368 68.868 -0.054 0.000 1.028 8 T HN 0.300 nan 8.240 nan 0.000 0.523 9 P HA -0.067 nan 4.420 nan 0.000 0.216 9 P C 1.200 178.454 177.300 -0.077 0.000 1.150 9 P CA 1.036 64.083 63.100 -0.088 0.000 0.837 9 P CB 0.054 31.722 31.700 -0.054 0.000 0.786 10 E N -0.511 119.655 120.200 -0.056 0.000 2.051 10 E HA -0.189 4.163 4.350 0.004 0.000 0.192 10 E C 2.163 178.738 176.600 -0.042 0.000 0.991 10 E CA 1.212 57.590 56.400 -0.038 0.000 0.799 10 E CB -0.786 28.898 29.700 -0.026 0.000 0.748 10 E HN 0.376 nan 8.360 nan 0.000 0.449 11 Q N 0.447 120.210 119.800 -0.061 0.000 2.084 11 Q HA -0.124 4.218 4.340 0.004 0.000 0.202 11 Q C 2.030 177.978 176.000 -0.087 0.000 0.978 11 Q CA 1.224 56.991 55.803 -0.059 0.000 0.844 11 Q CB -0.094 28.604 28.738 -0.067 0.000 0.898 11 Q HN 0.180 nan 8.270 nan 0.000 0.426 12 K N 0.904 121.185 120.400 -0.199 0.000 2.026 12 K HA -0.181 4.141 4.320 0.004 0.000 0.208 12 K C 2.099 178.694 176.600 -0.008 0.000 1.048 12 K CA 1.209 57.281 56.287 -0.358 0.000 0.929 12 K CB -0.128 31.992 32.500 -0.634 0.000 0.713 12 K HN 0.049 nan 8.250 nan 0.000 0.439 13 K N 1.674 122.070 120.400 -0.007 0.000 2.063 13 K HA -0.250 4.073 4.320 0.004 0.000 0.208 13 K C 2.129 178.767 176.600 0.063 0.000 1.048 13 K CA 1.819 58.132 56.287 0.043 0.000 0.928 13 K CB 0.001 32.506 32.500 0.008 0.000 0.713 13 K HN 0.163 nan 8.250 nan 0.000 0.442 14 E N 0.611 120.838 120.200 0.045 0.000 2.058 14 E HA -0.213 4.140 4.350 0.004 0.000 0.194 14 E C 2.102 178.756 176.600 0.090 0.000 0.997 14 E CA 1.351 57.784 56.400 0.054 0.000 0.801 14 E CB -0.106 29.617 29.700 0.038 0.000 0.746 14 E HN 0.360 nan 8.360 nan 0.000 0.450 15 L N 0.367 121.665 121.223 0.125 0.000 2.017 15 L HA -0.158 4.184 4.340 0.004 0.000 0.208 15 L C 2.850 179.834 176.870 0.190 0.000 1.073 15 L CA 1.259 56.200 54.840 0.168 0.000 0.745 15 L CB -0.534 41.671 42.059 0.244 0.000 0.894 15 L HN 0.186 nan 8.230 nan 0.000 0.432 16 S N -0.301 115.558 115.700 0.264 0.000 2.356 16 S HA -0.210 4.263 4.470 0.004 0.000 0.223 16 S C 1.662 176.415 174.600 0.255 0.000 1.032 16 S CA 1.661 60.020 58.200 0.265 0.000 1.005 16 S CB -0.232 63.127 63.200 0.266 0.000 0.867 16 S HN 0.389 nan 8.310 nan 0.000 0.449 17 D N 1.193 121.672 120.400 0.132 0.000 2.123 17 D HA -0.056 4.586 4.640 0.004 0.000 0.196 17 D C 1.886 178.244 176.300 0.098 0.000 0.992 17 D CA 1.162 55.211 54.000 0.081 0.000 0.833 17 D CB -0.420 40.404 40.800 0.039 0.000 0.954 17 D HN 0.467 nan 8.370 nan 0.000 0.455 18 I N 1.096 121.718 120.570 0.087 0.000 2.142 18 I HA -0.267 3.905 4.170 0.004 0.000 0.240 18 I C 2.504 178.627 176.117 0.010 0.000 1.078 18 I CA 1.124 62.458 61.300 0.056 0.000 1.343 18 I CB -0.274 37.771 38.000 0.075 0.000 1.046 18 I HN -0.072 nan 8.210 nan 0.000 0.405 19 A N 0.229 123.058 122.820 0.014 0.000 1.908 19 A HA -0.283 4.039 4.320 0.004 0.000 0.218 19 A C 2.070 179.574 177.584 -0.134 0.000 1.181 19 A CA 2.032 54.012 52.037 -0.093 0.000 0.627 19 A CB -1.095 17.844 19.000 -0.101 0.000 0.818 19 A HN 0.456 nan 8.150 nan 0.000 0.445 20 H N -0.785 118.245 119.070 -0.068 0.000 2.389 20 H HA 0.014 4.573 4.556 0.005 0.000 0.299 20 H C 2.327 177.611 175.328 -0.073 0.000 1.081 20 H CA 1.562 57.572 56.048 -0.063 0.000 1.345 20 H CB -0.032 29.709 29.762 -0.035 0.000 1.393 20 H HN 0.406 nan 8.280 nan 0.000 0.520 21 R N 0.083 120.611 120.500 0.047 0.000 2.096 21 R HA -0.084 4.258 4.340 0.004 0.000 0.235 21 R C 2.159 178.413 176.300 -0.076 0.000 1.127 21 R CA 1.410 57.507 56.100 -0.006 0.000 0.968 21 R CB -0.286 30.015 30.300 0.002 0.000 0.861 21 R HN 0.351 nan 8.270 nan 0.000 0.440 22 I N 0.777 121.259 120.570 -0.147 0.000 2.226 22 I HA -0.190 3.983 4.170 0.004 0.000 0.245 22 I C 1.782 177.748 176.117 -0.253 0.000 1.100 22 I CA 1.173 62.319 61.300 -0.255 0.000 1.374 22 I CB -0.059 37.673 38.000 -0.446 0.000 1.057 22 I HN 0.036 nan 8.210 nan 0.000 0.413 23 V N -1.496 118.287 119.914 -0.220 0.000 3.099 23 V HA 0.538 4.660 4.120 0.004 0.000 0.356 23 V C 0.848 176.866 176.094 -0.127 0.000 1.364 23 V CA -0.770 61.405 62.300 -0.208 0.000 1.229 23 V CB -1.028 30.662 31.823 -0.221 0.000 1.227 23 V HN 0.160 nan 8.190 nan 0.000 0.493 24 A N 1.543 124.310 122.820 -0.088 0.000 2.520 24 A HA 0.460 4.782 4.320 0.004 0.000 0.235 24 A C -1.911 175.651 177.584 -0.037 0.000 1.065 24 A CA -0.699 51.316 52.037 -0.036 0.000 0.764 24 A CB -0.681 18.307 19.000 -0.021 0.000 1.002 24 A HN 0.503 nan 8.150 nan 0.000 0.502 25 P HA 0.105 nan 4.420 nan 0.000 0.259 25 P C 1.070 178.371 177.300 0.002 0.000 1.163 25 P CA 2.218 65.317 63.100 -0.001 0.000 0.760 25 P CB 0.219 31.925 31.700 0.010 0.000 0.762 26 G N 2.023 110.832 108.800 0.015 0.000 2.179 26 G HA2 -0.263 3.700 3.960 0.004 0.000 0.260 26 G HA3 -0.263 3.700 3.960 0.004 0.000 0.260 26 G C 0.023 174.945 174.900 0.037 0.000 0.977 26 G CA -0.036 45.087 45.100 0.038 0.000 0.641 26 G HN 0.547 nan 8.290 nan 0.000 0.533 27 K N 0.239 120.617 120.400 -0.035 0.000 2.156 27 K HA 0.660 4.983 4.320 0.004 0.000 0.254 27 K C 0.499 176.879 176.600 -0.367 0.000 0.950 27 K CA -0.150 56.069 56.287 -0.113 0.000 0.849 27 K CB 2.034 34.466 32.500 -0.113 0.000 1.100 27 K HN 0.344 nan 8.250 nan 0.000 0.434 28 G N 1.198 109.599 108.800 -0.666 0.000 3.022 28 G HA2 0.644 4.607 3.960 0.004 0.000 0.284 28 G HA3 0.644 4.607 3.960 0.004 0.000 0.284 28 G C -1.183 173.192 174.900 -0.875 0.000 1.375 28 G CA -0.801 43.352 45.100 -1.578 0.000 0.902 28 G HN 0.446 nan 8.290 nan 0.000 0.538 29 I N 0.360 120.460 120.570 -0.783 0.000 2.474 29 I HA 0.341 4.514 4.170 0.004 0.000 0.294 29 I C -0.959 175.199 176.117 0.069 0.000 1.005 29 I CA -0.769 60.402 61.300 -0.215 0.000 1.113 29 I CB 2.119 40.031 38.000 -0.147 0.000 1.289 29 I HN 0.281 nan 8.210 nan 0.000 0.436 30 L N 6.904 128.214 121.223 0.145 0.000 2.255 30 L HA 0.606 4.948 4.340 0.004 0.000 0.289 30 L C 0.090 177.041 176.870 0.134 0.000 1.046 30 L CA -0.078 54.882 54.840 0.199 0.000 0.816 30 L CB 0.922 43.089 42.059 0.181 0.000 1.197 30 L HN 0.664 nan 8.230 nan 0.000 0.427 31 A N 4.968 127.879 122.820 0.152 0.000 2.506 31 A HA 0.687 5.010 4.320 0.004 0.000 0.320 31 A C 0.594 178.214 177.584 0.061 0.000 1.424 31 A CA 0.135 52.240 52.037 0.113 0.000 1.044 31 A CB -0.066 19.020 19.000 0.143 0.000 1.140 31 A HN 1.090 nan 8.150 nan 0.000 0.538 32 A N 2.210 125.034 122.820 0.008 0.000 2.701 32 A HA 0.415 4.737 4.320 0.004 0.000 0.297 32 A C 1.138 178.713 177.584 -0.015 0.000 1.197 32 A CA 0.425 52.439 52.037 -0.040 0.000 0.963 32 A CB -0.453 18.459 19.000 -0.147 0.000 1.175 32 A HN 1.256 nan 8.150 nan 0.000 0.531 33 S N -0.494 115.221 115.700 0.023 0.000 2.622 33 S HA 0.195 4.667 4.470 0.004 0.000 0.236 33 S C -0.103 174.516 174.600 0.031 0.000 0.956 33 S CA -0.419 57.828 58.200 0.078 0.000 0.971 33 S CB -0.368 62.883 63.200 0.085 0.000 0.782 33 S HN 0.493 nan 8.310 nan 0.000 0.468 34 E N 2.974 123.149 120.200 -0.041 0.000 2.413 34 E HA 0.266 4.618 4.350 0.004 0.000 0.263 34 E C 0.651 177.024 176.600 -0.379 0.000 1.015 34 E CA 0.063 56.384 56.400 -0.133 0.000 0.916 34 E CB 0.487 30.146 29.700 -0.068 0.000 0.947 34 E HN 0.536 nan 8.360 nan 0.000 0.440 35 S N 1.380 116.775 115.700 -0.509 0.000 2.641 35 S HA 0.102 4.574 4.470 0.004 0.000 0.261 35 S C 1.023 175.330 174.600 -0.490 0.000 1.257 35 S CA -0.415 57.249 58.200 -0.895 0.000 0.983 35 S CB 1.036 63.891 63.200 -0.575 0.000 0.990 35 S HN 0.492 nan 8.310 nan 0.000 0.572 36 T N 0.943 115.254 114.554 -0.405 0.000 2.788 36 T HA 0.022 4.375 4.350 0.004 0.000 0.268 36 T C 1.981 176.612 174.700 -0.115 0.000 1.044 36 T CA 1.570 63.571 62.100 -0.164 0.000 1.139 36 T CB -1.103 67.729 68.868 -0.061 0.000 0.867 36 T HN 0.846 nan 8.240 nan 0.000 0.454 37 G N 0.256 108.982 108.800 -0.123 0.000 2.443 37 G HA2 -0.150 3.813 3.960 0.004 0.000 0.219 37 G HA3 -0.150 3.813 3.960 0.004 0.000 0.219 37 G C 1.802 176.652 174.900 -0.084 0.000 1.131 37 G CA 1.094 46.144 45.100 -0.084 0.000 0.775 37 G HN 0.523 nan 8.290 nan 0.000 0.547 38 S N -0.095 115.538 115.700 -0.112 0.000 2.371 38 S HA -0.011 4.462 4.470 0.004 0.000 0.221 38 S C 2.248 176.804 174.600 -0.072 0.000 1.036 38 S CA 0.723 58.869 58.200 -0.090 0.000 0.965 38 S CB -0.195 62.942 63.200 -0.104 0.000 0.845 38 S HN 0.158 nan 8.310 nan 0.000 0.475 39 I N 2.313 122.835 120.570 -0.080 0.000 2.493 39 I HA 0.057 4.229 4.170 0.004 0.000 0.254 39 I C 2.221 178.310 176.117 -0.047 0.000 1.160 39 I CA 1.039 62.311 61.300 -0.047 0.000 1.445 39 I CB -0.729 37.260 38.000 -0.019 0.000 1.086 39 I HN 0.334 nan 8.210 nan 0.000 0.433 40 A N 0.387 123.177 122.820 -0.049 0.000 1.883 40 A HA -0.260 4.063 4.320 0.004 0.000 0.217 40 A C 2.332 179.887 177.584 -0.048 0.000 1.186 40 A CA 1.995 54.007 52.037 -0.041 0.000 0.624 40 A CB -0.609 18.367 19.000 -0.040 0.000 0.822 40 A HN 0.478 nan 8.150 nan 0.000 0.444 41 K N -0.930 119.440 120.400 -0.050 0.000 2.148 41 K HA -0.088 4.235 4.320 0.004 0.000 0.204 41 K C 2.203 178.770 176.600 -0.054 0.000 1.050 41 K CA 1.017 57.274 56.287 -0.049 0.000 0.942 41 K CB -0.134 32.340 32.500 -0.043 0.000 0.724 41 K HN 0.256 nan 8.250 nan 0.000 0.446 42 R N 0.942 121.406 120.500 -0.060 0.000 2.073 42 R HA -0.009 4.333 4.340 0.004 0.000 0.229 42 R C 2.316 178.555 176.300 -0.101 0.000 1.120 42 R CA 1.045 57.099 56.100 -0.075 0.000 0.967 42 R CB -0.695 29.552 30.300 -0.087 0.000 0.862 42 R HN 0.238 nan 8.270 nan 0.000 0.436 43 L N 0.806 121.970 121.223 -0.098 0.000 2.156 43 L HA -0.112 4.230 4.340 0.004 0.000 0.208 43 L C 2.800 179.604 176.870 -0.110 0.000 1.095 43 L CA 1.057 55.833 54.840 -0.107 0.000 0.770 43 L CB -0.427 41.599 42.059 -0.055 0.000 0.914 43 L HN 0.249 nan 8.230 nan 0.000 0.439 44 Q N 0.298 120.049 119.800 -0.082 0.000 2.119 44 Q HA -0.206 4.137 4.340 0.004 0.000 0.201 44 Q C 2.338 178.291 176.000 -0.078 0.000 0.972 44 Q CA 1.962 57.720 55.803 -0.075 0.000 0.847 44 Q CB 0.023 28.726 28.738 -0.058 0.000 0.903 44 Q HN 0.570 nan 8.270 nan 0.000 0.433 45 S N 0.720 116.376 115.700 -0.073 0.000 2.419 45 S HA -0.153 4.320 4.470 0.004 0.000 0.235 45 S C 1.634 176.187 174.600 -0.079 0.000 1.019 45 S CA 1.236 59.399 58.200 -0.063 0.000 0.982 45 S CB -0.653 62.518 63.200 -0.049 0.000 0.789 45 S HN 0.608 nan 8.310 nan 0.000 0.490 46 I N -2.890 117.611 120.570 -0.116 0.000 3.877 46 I HA 0.612 4.784 4.170 0.004 0.000 0.332 46 I C 1.042 177.051 176.117 -0.181 0.000 1.525 46 I CA -0.218 60.990 61.300 -0.154 0.000 1.146 46 I CB -0.487 37.384 38.000 -0.215 0.000 1.137 46 I HN 0.246 nan 8.210 nan 0.000 0.424 47 G N 1.875 110.594 108.800 -0.136 0.000 2.283 47 G HA2 -0.251 3.712 3.960 0.004 0.000 0.280 47 G HA3 -0.251 3.712 3.960 0.004 0.000 0.280 47 G C 0.059 174.866 174.900 -0.154 0.000 1.029 47 G CA 0.745 45.770 45.100 -0.126 0.000 0.840 47 G HN 0.520 nan 8.290 nan 0.000 0.505 48 T N -0.032 114.415 114.554 -0.178 0.000 2.794 48 T HA 0.465 4.817 4.350 0.004 0.000 0.280 48 T C 0.228 174.867 174.700 -0.102 0.000 0.987 48 T CA -0.454 61.533 62.100 -0.187 0.000 0.993 48 T CB 2.043 70.728 68.868 -0.305 0.000 0.939 48 T HN 0.419 nan 8.240 nan 0.000 0.449 49 E N 2.364 122.522 120.200 -0.070 0.000 2.414 49 E HA -0.017 4.335 4.350 0.004 0.000 0.263 49 E C 0.107 176.706 176.600 -0.002 0.000 1.000 49 E CA -0.259 56.121 56.400 -0.033 0.000 0.914 49 E CB 0.357 30.044 29.700 -0.023 0.000 0.948 49 E HN 0.472 nan 8.360 nan 0.000 0.444 50 N N 3.480 122.181 118.700 0.001 0.000 3.124 50 N HA 0.022 4.764 4.740 0.004 0.000 0.284 50 N C -1.176 174.358 175.510 0.040 0.000 1.209 50 N CA -0.124 52.939 53.050 0.021 0.000 1.149 50 N CB 0.188 38.677 38.487 0.003 0.000 1.434 50 N HN 0.423 nan 8.380 nan 0.000 0.529 51 T N -1.963 112.629 114.554 0.063 0.000 2.948 51 T HA 0.262 4.614 4.350 0.004 0.000 0.285 51 T C 0.965 175.728 174.700 0.105 0.000 1.019 51 T CA -0.790 61.353 62.100 0.072 0.000 1.013 51 T CB 1.519 70.425 68.868 0.063 0.000 1.117 51 T HN 0.337 nan 8.240 nan 0.000 0.533 52 E N -0.119 120.144 120.200 0.105 0.000 2.110 52 E HA -0.210 4.143 4.350 0.004 0.000 0.193 52 E C 1.779 178.474 176.600 0.159 0.000 0.988 52 E CA 1.297 57.777 56.400 0.132 0.000 0.804 52 E CB -0.010 29.762 29.700 0.120 0.000 0.745 52 E HN 0.751 nan 8.360 nan 0.000 0.458 53 E N 1.014 121.301 120.200 0.144 0.000 2.072 53 E HA -0.170 4.182 4.350 0.004 0.000 0.191 53 E C 1.726 178.472 176.600 0.243 0.000 0.985 53 E CA 1.525 58.027 56.400 0.171 0.000 0.801 53 E CB -0.225 29.547 29.700 0.121 0.000 0.750 53 E HN 0.236 nan 8.360 nan 0.000 0.452 54 N N 0.345 119.182 118.700 0.228 0.000 2.142 54 N HA -0.103 4.640 4.740 0.004 0.000 0.186 54 N C 1.849 177.590 175.510 0.387 0.000 1.023 54 N CA 1.051 54.303 53.050 0.336 0.000 0.852 54 N CB -0.214 38.424 38.487 0.252 0.000 0.998 54 N HN 0.202 nan 8.380 nan 0.000 0.424 55 R N 0.836 121.500 120.500 0.273 0.000 2.081 55 R HA -0.013 4.329 4.340 0.004 0.000 0.235 55 R C 2.324 178.766 176.300 0.238 0.000 1.131 55 R CA 0.766 57.016 56.100 0.250 0.000 0.960 55 R CB -0.199 30.210 30.300 0.182 0.000 0.856 55 R HN 0.224 nan 8.270 nan 0.000 0.436 56 R N 0.195 120.851 120.500 0.259 0.000 2.073 56 R HA -0.167 4.176 4.340 0.004 0.000 0.234 56 R C 2.118 178.576 176.300 0.264 0.000 1.134 56 R CA 1.554 57.835 56.100 0.302 0.000 0.952 56 R CB -0.347 30.137 30.300 0.307 0.000 0.850 56 R HN 0.137 nan 8.270 nan 0.000 0.433 57 F N 0.473 120.507 119.950 0.140 0.000 2.126 57 F HA -0.267 4.259 4.527 -0.002 0.000 0.299 57 F C 2.100 177.821 175.800 -0.132 0.000 1.096 57 F CA 1.686 59.722 58.000 0.059 0.000 1.255 57 F CB -0.603 38.477 39.000 0.133 0.000 0.997 57 F HN 0.103 nan 8.300 nan 0.000 0.479 58 Y N 1.024 121.193 120.300 -0.218 0.000 2.145 58 Y HA -0.192 4.354 4.550 -0.007 0.000 0.286 58 Y C 2.440 178.044 175.900 -0.494 0.000 1.145 58 Y CA 1.761 59.523 58.100 -0.564 0.000 1.148 58 Y CB -0.638 37.654 38.460 -0.280 0.000 0.981 58 Y HN -0.117 nan 8.280 nan 0.000 0.507 59 R N 0.516 120.721 120.500 -0.493 0.000 2.096 59 R HA -0.165 4.177 4.340 0.004 0.000 0.235 59 R C 2.429 178.259 176.300 -0.784 0.000 1.127 59 R CA 1.687 57.365 56.100 -0.703 0.000 0.968 59 R CB -0.909 29.022 30.300 -0.615 0.000 0.861 59 R HN 0.619 nan 8.270 nan 0.000 0.440 60 Q N 0.297 119.745 119.800 -0.587 0.000 2.124 60 Q HA -0.150 4.193 4.340 0.004 0.000 0.202 60 Q C 1.987 177.697 176.000 -0.484 0.000 0.977 60 Q CA 1.514 57.090 55.803 -0.378 0.000 0.850 60 Q CB -0.208 28.471 28.738 -0.098 0.000 0.901 60 Q HN 0.433 nan 8.270 nan 0.000 0.429 61 L N 0.239 121.051 121.223 -0.686 0.000 2.042 61 L HA -0.217 4.126 4.340 0.004 0.000 0.210 61 L C 2.093 178.642 176.870 -0.535 0.000 1.076 61 L CA 1.242 55.694 54.840 -0.648 0.000 0.749 61 L CB -0.102 41.469 42.059 -0.812 0.000 0.893 61 L HN 0.346 nan 8.230 nan 0.000 0.432 62 L N -0.913 119.890 121.223 -0.700 0.000 2.068 62 L HA -0.169 4.174 4.340 0.004 0.000 0.204 62 L C 2.446 179.010 176.870 -0.510 0.000 1.076 62 L CA 0.814 55.181 54.840 -0.788 0.000 0.753 62 L CB -0.445 41.019 42.059 -0.992 0.000 0.910 62 L HN 0.256 nan 8.230 nan 0.000 0.439 63 L N -0.270 120.684 121.223 -0.449 0.000 2.201 63 L HA -0.118 4.224 4.340 0.004 0.000 0.212 63 L C 2.048 178.843 176.870 -0.125 0.000 1.105 63 L CA 1.537 56.216 54.840 -0.269 0.000 0.775 63 L CB -0.832 41.022 42.059 -0.342 0.000 0.913 63 L HN 0.442 nan 8.230 nan 0.000 0.440 64 T N -2.852 111.619 114.554 -0.139 0.000 3.223 64 T HA 0.494 4.846 4.350 0.004 0.000 0.259 64 T C 0.644 175.321 174.700 -0.037 0.000 1.015 64 T CA -0.142 61.920 62.100 -0.063 0.000 0.908 64 T CB -0.023 68.808 68.868 -0.061 0.000 1.054 64 T HN 0.163 nan 8.240 nan 0.000 0.567 65 A N 2.327 125.146 122.820 -0.001 0.000 2.448 65 A HA 0.427 4.750 4.320 0.004 0.000 0.239 65 A C 0.557 178.166 177.584 0.041 0.000 1.080 65 A CA -0.317 51.756 52.037 0.060 0.000 0.779 65 A CB -0.291 18.845 19.000 0.227 0.000 1.026 65 A HN 0.798 nan 8.150 nan 0.000 0.499 66 D N -0.046 120.372 120.400 0.030 0.000 2.364 66 D HA 0.006 4.648 4.640 0.004 0.000 0.236 66 D C 0.106 176.414 176.300 0.013 0.000 1.221 66 D CA 0.079 54.089 54.000 0.016 0.000 0.891 66 D CB 0.392 41.199 40.800 0.012 0.000 1.190 66 D HN 0.430 nan 8.370 nan 0.000 0.449 67 D N -0.051 120.354 120.400 0.009 0.000 2.389 67 D HA -0.131 4.511 4.640 0.004 0.000 0.221 67 D C 1.640 177.940 176.300 -0.001 0.000 0.974 67 D CA 0.576 54.580 54.000 0.007 0.000 0.923 67 D CB -0.075 40.729 40.800 0.007 0.000 0.892 67 D HN 0.445 nan 8.370 nan 0.000 0.518 68 R N 0.248 120.743 120.500 -0.009 0.000 2.189 68 R HA -0.081 4.261 4.340 0.004 0.000 0.223 68 R C 2.321 178.600 176.300 -0.035 0.000 1.092 68 R CA 0.719 56.807 56.100 -0.020 0.000 0.989 68 R CB -0.008 30.276 30.300 -0.027 0.000 0.876 68 R HN 0.222 nan 8.270 nan 0.000 0.457 69 V N -1.717 118.172 119.914 -0.040 0.000 2.951 69 V HA -0.044 4.079 4.120 0.004 0.000 0.255 69 V C 1.280 177.369 176.094 -0.009 0.000 1.088 69 V CA 1.085 63.351 62.300 -0.057 0.000 1.109 69 V CB -0.377 31.398 31.823 -0.079 0.000 0.724 69 V HN 0.081 nan 8.190 nan 0.000 0.471 70 N N 2.136 120.839 118.700 0.005 0.000 2.049 70 N HA -0.128 4.615 4.740 0.004 0.000 0.198 70 N C -0.512 175.004 175.510 0.010 0.000 1.030 70 N CA 2.667 55.725 53.050 0.012 0.000 0.870 70 N CB -1.970 36.524 38.487 0.011 0.000 1.045 70 N HN 0.458 nan 8.380 nan 0.000 0.434 71 P HA 0.093 nan 4.420 nan 0.000 0.226 71 P C 0.608 177.918 177.300 0.016 0.000 1.153 71 P CA 0.687 63.792 63.100 0.008 0.000 0.777 71 P CB 0.094 31.797 31.700 0.006 0.000 0.794 72 C N -1.585 117.730 119.300 0.024 0.000 2.527 72 C HA 0.176 4.639 4.460 0.004 0.000 0.280 72 C C 1.058 176.108 174.990 0.100 0.000 1.353 72 C CA -0.028 59.034 59.018 0.072 0.000 1.749 72 C CB -0.503 27.263 27.740 0.044 0.000 2.088 72 C HN 0.093 nan 8.230 nan 0.000 0.508 73 I N 2.102 122.705 120.570 0.054 0.000 2.328 73 I HA 0.272 4.444 4.170 0.004 0.000 0.287 73 I C 1.290 177.397 176.117 -0.017 0.000 1.012 73 I CA 0.266 61.589 61.300 0.038 0.000 1.195 73 I CB 0.399 38.454 38.000 0.091 0.000 1.350 73 I HN 0.265 nan 8.210 nan 0.000 0.464 74 G N 4.653 113.398 108.800 -0.092 0.000 2.662 74 G HA2 0.349 4.312 3.960 0.004 0.000 0.212 74 G HA3 0.349 4.312 3.960 0.004 0.000 0.212 74 G C 0.599 175.449 174.900 -0.084 0.000 1.141 74 G CA 0.261 45.300 45.100 -0.103 0.000 0.797 74 G HN 0.725 nan 8.290 nan 0.000 0.531 75 G N -1.295 107.467 108.800 -0.063 0.000 2.720 75 G HA2 0.480 4.443 3.960 0.004 0.000 0.295 75 G HA3 0.480 4.443 3.960 0.004 0.000 0.295 75 G C -2.100 172.900 174.900 0.168 0.000 1.437 75 G CA -0.375 44.768 45.100 0.071 0.000 0.886 75 G HN 0.335 nan 8.290 nan 0.000 0.509 76 V N 1.874 121.939 119.914 0.252 0.000 2.525 76 V HA 0.429 4.552 4.120 0.004 0.000 0.299 76 V C -0.133 176.003 176.094 0.070 0.000 1.034 76 V CA -0.590 61.789 62.300 0.131 0.000 0.863 76 V CB 1.526 33.364 31.823 0.024 0.000 0.999 76 V HN 0.679 nan 8.190 nan 0.000 0.423 77 I N 5.830 126.434 120.570 0.057 0.000 2.395 77 I HA 0.437 4.609 4.170 0.004 0.000 0.289 77 I C -0.378 175.683 176.117 -0.094 0.000 1.023 77 I CA -0.142 61.110 61.300 -0.080 0.000 1.350 77 I CB 0.945 38.958 38.000 0.021 0.000 1.409 77 I HN 0.344 nan 8.210 nan 0.000 0.507 78 L N 5.430 126.559 121.223 -0.158 0.000 2.319 78 L HA 0.518 4.860 4.340 0.004 0.000 0.267 78 L C -0.498 176.350 176.870 -0.037 0.000 1.011 78 L CA -0.792 53.987 54.840 -0.101 0.000 0.818 78 L CB 2.106 44.073 42.059 -0.153 0.000 1.316 78 L HN 0.392 nan 8.230 nan 0.000 0.432 79 F N -0.131 119.761 119.950 -0.097 0.000 2.371 79 F HA 0.220 4.762 4.527 0.025 0.000 0.329 79 F C 1.464 177.267 175.800 0.004 0.000 1.107 79 F CA 0.003 57.983 58.000 -0.033 0.000 1.137 79 F CB 0.840 39.847 39.000 0.011 0.000 1.214 79 F HN 0.541 nan 8.300 nan 0.000 0.536 80 H N 1.751 120.322 119.070 -0.831 0.000 2.292 80 H HA -0.242 4.315 4.556 0.002 0.000 0.292 80 H C 2.153 177.439 175.328 -0.070 0.000 1.100 80 H CA 2.678 58.479 56.048 -0.411 0.000 1.238 80 H CB -0.114 29.380 29.762 -0.446 0.000 1.355 80 H HN 0.827 nan 8.280 nan 0.000 0.484 81 E N -0.982 119.261 120.200 0.072 0.000 2.070 81 E HA -0.212 4.141 4.350 0.004 0.000 0.197 81 E C 1.948 178.677 176.600 0.214 0.000 1.004 81 E CA 2.087 58.652 56.400 0.275 0.000 0.805 81 E CB -0.111 29.847 29.700 0.430 0.000 0.744 81 E HN 0.618 nan 8.360 nan 0.000 0.451 82 T N 1.431 116.107 114.554 0.204 0.000 2.833 82 T HA -0.149 4.203 4.350 0.004 0.000 0.269 82 T C 1.755 176.522 174.700 0.112 0.000 1.054 82 T CA 0.948 63.163 62.100 0.191 0.000 1.135 82 T CB -0.232 68.692 68.868 0.092 0.000 0.869 82 T HN 0.131 nan 8.240 nan 0.000 0.466 83 L N 0.253 121.395 121.223 -0.135 0.000 2.265 83 L HA -0.021 4.321 4.340 0.004 0.000 0.215 83 L C 1.043 177.569 176.870 -0.574 0.000 1.117 83 L CA 1.591 56.189 54.840 -0.402 0.000 0.782 83 L CB -0.477 41.173 42.059 -0.681 0.000 0.914 83 L HN 0.287 nan 8.230 nan 0.000 0.441 84 Y N -1.289 118.985 120.300 -0.043 0.000 2.555 84 Y HA 0.337 4.889 4.550 0.004 0.000 0.259 84 Y C 0.860 176.738 175.900 -0.037 0.000 1.179 84 Y CA -0.646 57.425 58.100 -0.050 0.000 1.230 84 Y CB -0.142 38.270 38.460 -0.081 0.000 1.146 84 Y HN 0.222 nan 8.280 nan 0.000 0.526 85 Q N 0.642 120.483 119.800 0.068 0.000 2.212 85 Q HA 0.466 4.809 4.340 0.004 0.000 0.238 85 Q C -0.536 175.144 176.000 -0.534 0.000 0.955 85 Q CA -0.706 55.056 55.803 -0.070 0.000 0.906 85 Q CB 1.614 30.455 28.738 0.172 0.000 1.215 85 Q HN 0.140 nan 8.270 nan 0.000 0.478 86 K N -0.039 119.970 120.400 -0.651 0.000 2.385 86 K HA 0.647 4.970 4.320 0.004 0.000 0.248 86 K C -0.965 175.134 176.600 -0.835 0.000 0.955 86 K CA -0.704 55.131 56.287 -0.754 0.000 0.816 86 K CB 1.916 34.224 32.500 -0.320 0.000 1.250 86 K HN 0.639 nan 8.250 nan 0.000 0.434 87 A N 0.758 123.191 122.820 -0.644 0.000 2.310 87 A HA 0.074 4.397 4.320 0.004 0.000 0.260 87 A C 0.389 177.912 177.584 -0.103 0.000 1.112 87 A CA -0.068 51.834 52.037 -0.225 0.000 0.804 87 A CB 0.025 19.005 19.000 -0.033 0.000 1.081 87 A HN 0.828 nan 8.150 nan 0.000 0.499 88 D N -0.069 120.329 120.400 -0.003 0.000 2.263 88 D HA -0.122 4.521 4.640 0.004 0.000 0.208 88 D C 0.713 177.014 176.300 0.003 0.000 0.971 88 D CA 1.707 55.721 54.000 0.024 0.000 0.867 88 D CB -0.174 40.667 40.800 0.069 0.000 0.929 88 D HN 0.696 nan 8.370 nan 0.000 0.492 89 D N -1.327 119.065 120.400 -0.012 0.000 2.328 89 D HA 0.160 4.802 4.640 0.004 0.000 0.221 89 D C 1.518 177.800 176.300 -0.030 0.000 1.072 89 D CA 0.549 54.541 54.000 -0.012 0.000 0.850 89 D CB -0.057 40.739 40.800 -0.005 0.000 0.922 89 D HN 0.150 nan 8.370 nan 0.000 0.516 90 G N 0.345 109.112 108.800 -0.055 0.000 2.205 90 G HA2 -0.338 3.624 3.960 0.004 0.000 0.261 90 G HA3 -0.338 3.624 3.960 0.004 0.000 0.261 90 G C 0.284 175.131 174.900 -0.089 0.000 0.980 90 G CA -0.154 44.905 45.100 -0.068 0.000 0.632 90 G HN 0.440 nan 8.290 nan 0.000 0.533 91 R N 1.212 121.657 120.500 -0.092 0.000 2.347 91 R HA 0.370 4.713 4.340 0.004 0.000 0.304 91 R C -2.431 173.773 176.300 -0.159 0.000 1.072 91 R CA -1.548 54.499 56.100 -0.087 0.000 0.980 91 R CB 0.540 30.814 30.300 -0.044 0.000 0.986 91 R HN 0.140 nan 8.270 nan 0.000 0.448 92 P HA -0.060 nan 4.420 nan 0.000 0.268 92 P C 0.185 177.421 177.300 -0.106 0.000 1.205 92 P CA 0.090 63.089 63.100 -0.168 0.000 0.771 92 P CB 0.357 32.008 31.700 -0.082 0.000 0.858 93 F N 3.521 123.429 119.950 -0.069 0.000 2.154 93 F HA -0.111 4.424 4.527 0.014 0.000 0.301 93 F C -0.535 175.212 175.800 -0.089 0.000 1.087 93 F CA 1.690 59.639 58.000 -0.084 0.000 1.274 93 F CB -2.602 36.338 39.000 -0.100 0.000 1.009 93 F HN 0.442 nan 8.300 nan 0.000 0.485 94 P HA -0.204 nan 4.420 nan 0.000 0.217 94 P C 1.699 179.009 177.300 0.016 0.000 1.150 94 P CA 1.594 64.696 63.100 0.004 0.000 0.832 94 P CB -0.149 31.518 31.700 -0.055 0.000 0.787 95 Q N -0.235 119.574 119.800 0.014 0.000 2.119 95 Q HA -0.114 4.229 4.340 0.004 0.000 0.201 95 Q C 1.861 177.878 176.000 0.027 0.000 0.972 95 Q CA 1.375 57.185 55.803 0.013 0.000 0.847 95 Q CB -0.402 28.335 28.738 -0.001 0.000 0.903 95 Q HN 0.019 nan 8.270 nan 0.000 0.433 96 V N 1.076 121.022 119.914 0.052 0.000 2.261 96 V HA -0.300 3.822 4.120 0.004 0.000 0.246 96 V C 2.305 178.426 176.094 0.045 0.000 1.047 96 V CA 1.808 64.146 62.300 0.063 0.000 1.015 96 V CB -0.509 31.394 31.823 0.134 0.000 0.642 96 V HN 0.396 nan 8.190 nan 0.000 0.446 97 I N -0.179 120.417 120.570 0.043 0.000 2.163 97 I HA -0.304 3.868 4.170 0.004 0.000 0.243 97 I C 2.606 178.740 176.117 0.028 0.000 1.085 97 I CA 2.043 63.357 61.300 0.024 0.000 1.347 97 I CB -0.450 37.557 38.000 0.012 0.000 1.044 97 I HN 0.278 nan 8.210 nan 0.000 0.408 98 K N 1.040 121.456 120.400 0.027 0.000 2.057 98 K HA -0.193 4.130 4.320 0.004 0.000 0.207 98 K C 2.249 178.862 176.600 0.022 0.000 1.049 98 K CA 1.865 58.167 56.287 0.026 0.000 0.931 98 K CB -0.078 32.435 32.500 0.022 0.000 0.714 98 K HN 0.389 nan 8.250 nan 0.000 0.440 99 S N 0.343 116.055 115.700 0.021 0.000 2.469 99 S HA -0.089 4.383 4.470 0.004 0.000 0.238 99 S C 1.245 175.856 174.600 0.018 0.000 0.998 99 S CA 0.915 59.126 58.200 0.018 0.000 0.957 99 S CB -0.098 63.112 63.200 0.017 0.000 0.764 99 S HN 0.289 nan 8.310 nan 0.000 0.514 100 K N 0.675 121.088 120.400 0.021 0.000 2.397 100 K HA 0.343 4.666 4.320 0.004 0.000 0.202 100 K C 0.986 177.598 176.600 0.020 0.000 1.022 100 K CA 0.275 56.574 56.287 0.021 0.000 1.141 100 K CB 0.151 32.666 32.500 0.025 0.000 0.857 100 K HN 0.475 nan 8.250 nan 0.000 0.514 101 G N 0.998 109.809 108.800 0.019 0.000 2.136 101 G HA2 -0.233 3.729 3.960 0.004 0.000 0.242 101 G HA3 -0.233 3.729 3.960 0.004 0.000 0.242 101 G C 0.238 175.149 174.900 0.018 0.000 0.989 101 G CA -0.092 45.018 45.100 0.016 0.000 0.682 101 G HN 0.479 nan 8.290 nan 0.000 0.522 102 G N -1.255 107.562 108.800 0.028 0.000 2.417 102 G HA2 0.715 4.677 3.960 0.004 0.000 0.334 102 G HA3 0.715 4.677 3.960 0.004 0.000 0.334 102 G C -0.189 174.747 174.900 0.060 0.000 1.150 102 G CA -0.176 44.946 45.100 0.038 0.000 0.923 102 G HN 0.847 nan 8.290 nan 0.000 0.485 103 V N 0.742 120.713 119.914 0.094 0.000 2.567 103 V HA 0.323 4.446 4.120 0.004 0.000 0.289 103 V C 0.227 176.483 176.094 0.270 0.000 1.049 103 V CA -0.600 61.801 62.300 0.169 0.000 0.969 103 V CB 1.603 33.531 31.823 0.176 0.000 0.995 103 V HN 0.472 nan 8.190 nan 0.000 0.471 104 V N 3.542 123.551 119.914 0.157 0.000 2.439 104 V HA 0.714 4.836 4.120 0.004 0.000 0.282 104 V C 0.732 176.626 176.094 -0.334 0.000 1.039 104 V CA -0.006 62.283 62.300 -0.019 0.000 0.913 104 V CB 1.254 33.033 31.823 -0.074 0.000 0.983 104 V HN 1.018 nan 8.190 nan 0.000 0.460 105 G N 3.477 111.792 108.800 -0.807 0.000 2.473 105 G HA2 0.748 4.711 3.960 0.004 0.000 0.321 105 G HA3 0.748 4.711 3.960 0.004 0.000 0.321 105 G C -1.580 172.861 174.900 -0.764 0.000 1.200 105 G CA -0.559 43.568 45.100 -1.622 0.000 0.963 105 G HN 0.592 nan 8.290 nan 0.000 0.483 106 I N -0.159 120.034 120.570 -0.627 0.000 2.619 106 I HA 0.451 4.623 4.170 0.004 0.000 0.292 106 I C -0.464 175.473 176.117 -0.299 0.000 1.100 106 I CA -1.280 59.730 61.300 -0.484 0.000 1.043 106 I CB 2.145 39.695 38.000 -0.750 0.000 1.239 106 I HN 0.290 nan 8.210 nan 0.000 0.420 107 K N 6.372 126.654 120.400 -0.197 0.000 2.349 107 K HA 0.287 4.609 4.320 0.004 0.000 0.288 107 K C 0.346 176.912 176.600 -0.057 0.000 1.058 107 K CA 0.186 56.436 56.287 -0.062 0.000 0.953 107 K CB 0.961 33.486 32.500 0.041 0.000 0.997 107 K HN 0.622 nan 8.250 nan 0.000 0.477 108 V N 0.167 120.105 119.914 0.039 0.000 3.604 108 V HA 0.085 4.208 4.120 0.004 0.000 0.277 108 V C 0.350 176.479 176.094 0.058 0.000 1.399 108 V CA -0.027 62.357 62.300 0.140 0.000 1.034 108 V CB -0.375 31.649 31.823 0.334 0.000 0.824 108 V HN 0.733 nan 8.190 nan 0.000 0.439 109 D N 0.886 121.161 120.400 -0.208 0.000 2.360 109 D HA 0.210 4.853 4.640 0.004 0.000 0.242 109 D C 0.234 176.293 176.300 -0.400 0.000 1.184 109 D CA -0.276 53.282 54.000 -0.736 0.000 0.930 109 D CB 0.727 40.684 40.800 -1.405 0.000 1.161 109 D HN 0.257 nan 8.370 nan 0.000 0.447 110 K N 0.631 120.782 120.400 -0.415 0.000 2.699 110 K HA 0.437 4.760 4.320 0.004 0.000 0.210 110 K C 0.192 176.676 176.600 -0.193 0.000 1.076 110 K CA -0.310 55.858 56.287 -0.199 0.000 1.109 110 K CB 0.558 32.991 32.500 -0.111 0.000 0.862 110 K HN 0.733 nan 8.250 nan 0.000 0.470 111 G N 0.701 109.342 108.800 -0.266 0.000 2.756 111 G HA2 -0.234 3.729 3.960 0.004 0.000 0.678 111 G HA3 -0.234 3.729 3.960 0.004 0.000 0.678 111 G C -0.270 174.515 174.900 -0.192 0.000 1.349 111 G CA -0.568 44.413 45.100 -0.198 0.000 0.847 111 G HN 0.215 nan 8.290 nan 0.000 0.548 112 V N -1.760 118.076 119.914 -0.131 0.000 2.785 112 V HA 0.874 4.996 4.120 0.004 0.000 0.300 112 V C 1.012 177.074 176.094 -0.054 0.000 1.062 112 V CA 0.089 62.336 62.300 -0.089 0.000 1.029 112 V CB 1.142 32.926 31.823 -0.064 0.000 1.024 112 V HN 2.256 nan 8.190 nan 0.000 0.477 113 V N -0.330 119.566 119.914 -0.030 0.000 2.925 113 V HA 0.746 4.868 4.120 0.004 0.000 0.311 113 V C -2.749 173.344 176.094 -0.001 0.000 1.104 113 V CA -2.276 60.016 62.300 -0.013 0.000 0.954 113 V CB 1.869 33.689 31.823 -0.005 0.000 1.022 113 V HN 0.882 nan 8.190 nan 0.000 0.427 114 P HA 0.300 nan 4.420 nan 0.000 0.271 114 P C -0.731 176.577 177.300 0.013 0.000 1.216 114 P CA -0.083 63.022 63.100 0.008 0.000 0.771 114 P CB 1.136 32.841 31.700 0.007 0.000 0.864 115 L N 2.792 124.024 121.223 0.016 0.000 2.261 115 L HA 0.363 4.706 4.340 0.004 0.000 0.289 115 L C 1.066 177.946 176.870 0.016 0.000 1.059 115 L CA -0.774 54.078 54.840 0.019 0.000 0.816 115 L CB 0.807 42.879 42.059 0.022 0.000 1.191 115 L HN 0.435 nan 8.230 nan 0.000 0.431 116 A N 2.688 125.517 122.820 0.015 0.000 2.483 116 A HA 0.436 4.758 4.320 0.004 0.000 0.238 116 A C 1.283 178.874 177.584 0.012 0.000 1.070 116 A CA 0.649 52.694 52.037 0.013 0.000 0.770 116 A CB 0.088 19.095 19.000 0.011 0.000 1.008 116 A HN 1.123 nan 8.150 nan 0.000 0.497 117 G N 0.755 109.561 108.800 0.010 0.000 2.159 117 G HA2 -0.126 3.837 3.960 0.004 0.000 0.256 117 G HA3 -0.126 3.837 3.960 0.004 0.000 0.256 117 G C 0.467 175.371 174.900 0.007 0.000 0.977 117 G CA 1.320 46.424 45.100 0.006 0.000 0.652 117 G HN 2.265 nan 8.290 nan 0.000 0.531 118 T N -2.697 111.865 114.554 0.014 0.000 2.940 118 T HA 0.613 4.965 4.350 0.004 0.000 0.288 118 T C -0.059 174.658 174.700 0.029 0.000 1.045 118 T CA -0.227 61.885 62.100 0.021 0.000 1.018 118 T CB 1.945 70.828 68.868 0.025 0.000 1.151 118 T HN 0.241 nan 8.240 nan 0.000 0.529 119 N N 0.233 118.960 118.700 0.045 0.000 3.034 119 N HA 0.375 5.117 4.740 0.004 0.000 0.265 119 N C 1.246 176.785 175.510 0.048 0.000 1.166 119 N CA 0.729 53.814 53.050 0.058 0.000 1.081 119 N CB -0.944 37.604 38.487 0.103 0.000 1.378 119 N HN 1.205 nan 8.380 nan 0.000 0.520 120 G N 1.054 109.875 108.800 0.035 0.000 2.179 120 G HA2 -0.276 3.686 3.960 0.004 0.000 0.257 120 G HA3 -0.276 3.686 3.960 0.004 0.000 0.257 120 G C -0.095 174.820 174.900 0.024 0.000 1.010 120 G CA 0.211 45.327 45.100 0.028 0.000 0.736 120 G HN 0.582 nan 8.290 nan 0.000 0.513 121 E N 0.136 120.351 120.200 0.026 0.000 2.314 121 E HA 0.614 4.967 4.350 0.004 0.000 0.262 121 E C 0.730 177.341 176.600 0.018 0.000 1.093 121 E CA 0.227 56.640 56.400 0.023 0.000 0.908 121 E CB 1.034 30.751 29.700 0.028 0.000 1.091 121 E HN 0.465 nan 8.360 nan 0.000 0.425 122 T N -1.926 112.638 114.554 0.015 0.000 2.838 122 T HA 0.560 4.913 4.350 0.004 0.000 0.292 122 T C -0.277 174.436 174.700 0.021 0.000 1.113 122 T CA -0.785 61.323 62.100 0.012 0.000 1.008 122 T CB 1.989 70.856 68.868 -0.000 0.000 1.259 122 T HN 0.392 nan 8.240 nan 0.000 0.520 123 T N -0.627 113.942 114.554 0.025 0.000 2.831 123 T HA 0.709 5.062 4.350 0.004 0.000 0.287 123 T C -1.133 173.591 174.700 0.039 0.000 1.070 123 T CA -0.438 61.692 62.100 0.050 0.000 1.010 123 T CB 1.711 70.617 68.868 0.063 0.000 1.264 123 T HN 0.866 nan 8.240 nan 0.000 0.532 124 T N 2.117 116.726 114.554 0.092 0.000 2.863 124 T HA 0.570 4.923 4.350 0.004 0.000 0.285 124 T C -0.691 174.058 174.700 0.082 0.000 1.009 124 T CA -0.718 61.381 62.100 -0.003 0.000 0.989 124 T CB 1.533 70.326 68.868 -0.125 0.000 1.004 124 T HN 0.724 nan 8.240 nan 0.000 0.455 125 Q N 0.742 120.490 119.800 -0.087 0.000 2.240 125 Q HA 0.778 5.120 4.340 0.004 0.000 0.260 125 Q C 0.476 176.389 176.000 -0.144 0.000 1.018 125 Q CA -1.036 54.774 55.803 0.012 0.000 0.898 125 Q CB 1.529 30.268 28.738 0.001 0.000 1.301 125 Q HN 0.850 nan 8.270 nan 0.000 0.469 126 G N -0.136 108.737 108.800 0.122 0.000 2.507 126 G HA2 -0.141 3.821 3.960 0.004 0.000 0.205 126 G HA3 -0.141 3.821 3.960 0.004 0.000 0.205 126 G C 0.369 175.521 174.900 0.420 0.000 0.996 126 G CA -0.015 45.169 45.100 0.140 0.000 0.776 126 G HN 0.494 nan 8.290 nan 0.000 0.532 127 L N 0.676 122.147 121.223 0.413 0.000 2.240 127 L HA 0.176 4.519 4.340 0.004 0.000 0.211 127 L C 0.524 177.492 176.870 0.164 0.000 1.106 127 L CA 0.316 55.319 54.840 0.271 0.000 0.793 127 L CB -0.315 41.847 42.059 0.173 0.000 0.927 127 L HN 0.047 nan 8.230 nan 0.000 0.446 128 D N 1.437 121.915 120.400 0.131 0.000 2.472 128 D HA 0.170 4.813 4.640 0.004 0.000 0.248 128 D C 1.254 177.597 176.300 0.073 0.000 1.174 128 D CA 1.196 55.245 54.000 0.083 0.000 0.883 128 D CB 0.652 41.489 40.800 0.061 0.000 1.149 128 D HN 0.311 nan 8.370 nan 0.000 0.488 129 G N 2.175 111.008 108.800 0.056 0.000 2.187 129 G HA2 -0.345 3.618 3.960 0.004 0.000 0.261 129 G HA3 -0.345 3.618 3.960 0.004 0.000 0.261 129 G C 1.004 175.937 174.900 0.056 0.000 1.000 129 G CA 0.528 45.652 45.100 0.040 0.000 0.718 129 G HN 0.513 nan 8.290 nan 0.000 0.519 130 L N 0.933 122.213 121.223 0.095 0.000 2.083 130 L HA 0.110 4.452 4.340 0.004 0.000 0.209 130 L C 2.723 179.652 176.870 0.099 0.000 1.083 130 L CA 2.977 57.898 54.840 0.134 0.000 0.752 130 L CB -0.741 41.433 42.059 0.192 0.000 0.899 130 L HN 0.383 nan 8.230 nan 0.000 0.433 131 S N -0.748 114.991 115.700 0.064 0.000 2.359 131 S HA -0.218 4.255 4.470 0.004 0.000 0.224 131 S C 1.864 176.481 174.600 0.028 0.000 1.035 131 S CA 1.588 59.815 58.200 0.045 0.000 1.018 131 S CB -0.207 63.011 63.200 0.030 0.000 0.876 131 S HN 0.586 nan 8.310 nan 0.000 0.448 132 E N 0.961 121.167 120.200 0.011 0.000 2.077 132 E HA -0.045 4.307 4.350 0.004 0.000 0.193 132 E C 2.354 178.921 176.600 -0.054 0.000 0.989 132 E CA 1.071 57.461 56.400 -0.017 0.000 0.800 132 E CB -0.206 29.480 29.700 -0.024 0.000 0.746 132 E HN 0.478 nan 8.360 nan 0.000 0.452 133 R N -0.318 120.146 120.500 -0.061 0.000 2.081 133 R HA -0.085 4.257 4.340 0.004 0.000 0.235 133 R C 2.408 178.615 176.300 -0.155 0.000 1.131 133 R CA 1.415 57.399 56.100 -0.193 0.000 0.960 133 R CB -0.676 29.575 30.300 -0.081 0.000 0.856 133 R HN 0.253 nan 8.270 nan 0.000 0.436 134 C N 0.161 119.509 119.300 0.079 0.000 2.429 134 C HA -0.072 4.391 4.460 0.004 0.000 0.277 134 C C 2.963 178.018 174.990 0.107 0.000 1.262 134 C CA 0.781 59.906 59.018 0.180 0.000 1.733 134 C CB -0.970 26.856 27.740 0.144 0.000 2.010 134 C HN 0.607 nan 8.230 nan 0.000 0.483 135 A N -0.096 122.750 122.820 0.042 0.000 1.908 135 A HA -0.271 4.052 4.320 0.004 0.000 0.218 135 A C 2.062 179.659 177.584 0.022 0.000 1.181 135 A CA 2.294 54.349 52.037 0.030 0.000 0.627 135 A CB -0.685 18.321 19.000 0.010 0.000 0.818 135 A HN 0.602 nan 8.150 nan 0.000 0.445 136 Q N -1.328 118.452 119.800 -0.033 0.000 2.046 136 Q HA -0.148 4.195 4.340 0.004 0.000 0.200 136 Q C 1.746 177.773 176.000 0.045 0.000 0.975 136 Q CA 1.908 57.685 55.803 -0.042 0.000 0.836 136 Q CB -0.566 28.085 28.738 -0.143 0.000 0.896 136 Q HN 0.679 nan 8.270 nan 0.000 0.428 137 Y N 0.380 120.726 120.300 0.078 0.000 2.224 137 Y HA -0.150 4.405 4.550 0.008 0.000 0.289 137 Y C 2.189 178.095 175.900 0.010 0.000 1.146 137 Y CA 1.497 59.623 58.100 0.043 0.000 1.182 137 Y CB -0.561 37.916 38.460 0.028 0.000 0.983 137 Y HN 0.125 nan 8.280 nan 0.000 0.524 138 K N 0.970 121.478 120.400 0.180 0.000 2.026 138 K HA -0.166 4.156 4.320 0.004 0.000 0.208 138 K C 1.807 178.453 176.600 0.078 0.000 1.048 138 K CA 1.725 58.074 56.287 0.104 0.000 0.929 138 K CB -0.192 32.358 32.500 0.083 0.000 0.713 138 K HN 0.173 nan 8.250 nan 0.000 0.439 139 K N 0.136 120.581 120.400 0.074 0.000 2.147 139 K HA -0.099 4.223 4.320 0.004 0.000 0.205 139 K C 0.792 177.431 176.600 0.065 0.000 1.049 139 K CA 1.375 57.697 56.287 0.058 0.000 0.936 139 K CB -0.024 32.505 32.500 0.049 0.000 0.722 139 K HN 0.216 nan 8.250 nan 0.000 0.446 140 D N -0.750 119.704 120.400 0.091 0.000 2.319 140 D HA 0.060 4.702 4.640 0.004 0.000 0.230 140 D C 1.001 177.302 176.300 0.002 0.000 1.094 140 D CA 0.611 54.655 54.000 0.074 0.000 0.856 140 D CB 0.866 41.754 40.800 0.147 0.000 0.915 140 D HN 0.432 nan 8.370 nan 0.000 0.517 141 G N 0.107 108.915 108.800 0.013 0.000 2.253 141 G HA2 -0.164 3.798 3.960 0.004 0.000 0.209 141 G HA3 -0.164 3.798 3.960 0.004 0.000 0.209 141 G C 0.561 175.448 174.900 -0.022 0.000 0.997 141 G CA -0.046 45.048 45.100 -0.011 0.000 0.640 141 G HN 0.559 nan 8.290 nan 0.000 0.496 142 A N 0.295 123.094 122.820 -0.034 0.000 2.388 142 A HA 0.624 4.946 4.320 0.004 0.000 0.257 142 A C 0.708 178.291 177.584 -0.002 0.000 1.095 142 A CA 0.717 52.706 52.037 -0.080 0.000 0.791 142 A CB 0.453 19.357 19.000 -0.160 0.000 1.029 142 A HN 0.140 nan 8.150 nan 0.000 0.489 143 D N -0.009 120.409 120.400 0.030 0.000 2.498 143 D HA 0.216 4.858 4.640 0.004 0.000 0.223 143 D C -0.419 176.020 176.300 0.231 0.000 1.125 143 D CA 0.786 54.865 54.000 0.132 0.000 0.835 143 D CB 0.439 41.338 40.800 0.165 0.000 1.086 143 D HN 0.540 nan 8.370 nan 0.000 0.510 144 F N 0.081 120.036 119.950 0.008 0.000 2.643 144 F HA 0.800 5.327 4.527 0.000 0.000 0.314 144 F C -1.460 174.358 175.800 0.031 0.000 1.096 144 F CA -1.568 56.441 58.000 0.016 0.000 0.953 144 F CB 1.175 40.177 39.000 0.004 0.000 1.345 144 F HN -0.191 nan 8.300 nan 0.000 0.468 145 A N 1.747 124.676 122.820 0.181 0.000 2.485 145 A HA 0.806 5.129 4.320 0.004 0.000 0.292 145 A C -1.589 176.174 177.584 0.298 0.000 1.147 145 A CA -0.914 51.197 52.037 0.124 0.000 0.750 145 A CB 2.042 21.195 19.000 0.255 0.000 1.331 145 A HN 0.820 nan 8.150 nan 0.000 0.419 146 K N 1.002 121.528 120.400 0.209 0.000 2.378 146 K HA 0.426 4.748 4.320 0.004 0.000 0.252 146 K C -2.216 174.449 176.600 0.107 0.000 0.931 146 K CA -0.371 56.031 56.287 0.191 0.000 0.794 146 K CB 1.765 34.323 32.500 0.098 0.000 1.181 146 K HN 0.807 nan 8.250 nan 0.000 0.425 147 W N 6.256 127.396 121.300 -0.267 0.000 3.036 147 W HA 0.327 4.992 4.660 0.009 0.000 0.337 147 W C -1.621 174.713 176.519 -0.307 0.000 1.055 147 W CA -0.534 56.497 57.345 -0.522 0.000 1.248 147 W CB 1.064 29.613 29.460 -1.518 0.000 1.335 147 W HN 0.714 nan 8.180 nan 0.000 0.446 148 R N 5.144 125.512 120.500 -0.219 0.000 2.338 148 R HA 0.637 4.979 4.340 0.004 0.000 0.317 148 R C -1.131 175.120 176.300 -0.082 0.000 0.968 148 R CA 0.023 56.074 56.100 -0.082 0.000 0.849 148 R CB 0.936 31.182 30.300 -0.090 0.000 1.128 148 R HN 0.427 nan 8.270 nan 0.000 0.448 149 C N 3.924 123.259 119.300 0.058 0.000 2.391 149 C HA 0.634 5.097 4.460 0.004 0.000 0.339 149 C C -0.568 174.437 174.990 0.025 0.000 1.205 149 C CA -0.540 58.518 59.018 0.067 0.000 1.937 149 C CB 1.545 29.362 27.740 0.129 0.000 2.341 149 C HN 0.569 nan 8.230 nan 0.000 0.516 150 V N 4.434 124.355 119.914 0.012 0.000 2.531 150 V HA 0.571 4.694 4.120 0.004 0.000 0.301 150 V C -0.451 175.651 176.094 0.013 0.000 1.034 150 V CA -0.324 61.980 62.300 0.007 0.000 0.865 150 V CB 1.427 33.243 31.823 -0.012 0.000 0.995 150 V HN 0.690 nan 8.190 nan 0.000 0.424 151 L N 3.807 125.040 121.223 0.016 0.000 2.341 151 L HA 0.718 5.060 4.340 0.004 0.000 0.267 151 L C -0.448 176.431 176.870 0.015 0.000 1.009 151 L CA -0.718 54.132 54.840 0.015 0.000 0.819 151 L CB 2.434 44.501 42.059 0.013 0.000 1.323 151 L HN 0.569 nan 8.230 nan 0.000 0.425 152 K N 1.991 122.399 120.400 0.012 0.000 2.371 152 K HA 0.591 4.913 4.320 0.004 0.000 0.251 152 K C -1.306 175.287 176.600 -0.013 0.000 0.934 152 K CA -0.597 55.697 56.287 0.012 0.000 0.798 152 K CB 1.948 34.462 32.500 0.023 0.000 1.204 152 K HN 0.500 nan 8.250 nan 0.000 0.427 153 I N 3.380 123.919 120.570 -0.052 0.000 2.352 153 I HA 0.372 4.544 4.170 0.004 0.000 0.290 153 I C 0.568 176.647 176.117 -0.063 0.000 1.036 153 I CA -0.038 61.183 61.300 -0.132 0.000 1.336 153 I CB 1.352 39.087 38.000 -0.441 0.000 1.407 153 I HN 0.823 nan 8.210 nan 0.000 0.497 154 G N 4.227 113.000 108.800 -0.046 0.000 2.706 154 G HA2 0.229 4.192 3.960 0.004 0.000 0.307 154 G HA3 0.229 4.192 3.960 0.004 0.000 0.307 154 G C 0.143 174.993 174.900 -0.082 0.000 1.307 154 G CA -0.239 44.840 45.100 -0.036 0.000 0.790 154 G HN 0.393 nan 8.290 nan 0.000 0.503 155 E N -0.105 119.990 120.200 -0.175 0.000 2.110 155 E HA -0.080 4.272 4.350 0.004 0.000 0.193 155 E C 1.121 177.499 176.600 -0.369 0.000 0.988 155 E CA 1.218 57.417 56.400 -0.335 0.000 0.804 155 E CB 0.001 29.365 29.700 -0.559 0.000 0.745 155 E HN 0.520 nan 8.360 nan 0.000 0.458 156 H N -0.954 118.126 119.070 0.018 0.000 2.923 156 H HA 0.207 4.766 4.556 0.004 0.000 0.268 156 H C 0.287 175.626 175.328 0.018 0.000 1.148 156 H CA 0.309 56.368 56.048 0.018 0.000 1.146 156 H CB 0.571 30.343 29.762 0.017 0.000 1.607 156 H HN 0.046 nan 8.280 nan 0.000 0.566 157 T N -0.732 113.870 114.554 0.079 0.000 2.907 157 T HA 0.432 4.785 4.350 0.004 0.000 0.292 157 T C -3.124 171.590 174.700 0.023 0.000 1.043 157 T CA -2.290 59.843 62.100 0.055 0.000 1.003 157 T CB 3.291 72.185 68.868 0.044 0.000 1.084 157 T HN -0.172 nan 8.240 nan 0.000 0.483 158 P HA 0.232 nan 4.420 nan 0.000 0.276 158 P C 0.161 177.487 177.300 0.044 0.000 1.230 158 P CA -0.237 62.881 63.100 0.030 0.000 0.776 158 P CB 0.879 32.589 31.700 0.017 0.000 0.888 159 S N 2.143 117.871 115.700 0.047 0.000 2.624 159 S HA 0.350 4.822 4.470 0.004 0.000 0.263 159 S C 1.644 176.265 174.600 0.035 0.000 1.287 159 S CA -0.023 58.205 58.200 0.048 0.000 0.990 159 S CB 0.527 63.754 63.200 0.044 0.000 0.950 159 S HN 0.504 nan 8.310 nan 0.000 0.561 160 A N 0.896 123.736 122.820 0.033 0.000 1.908 160 A HA -0.077 4.245 4.320 0.004 0.000 0.218 160 A C 2.067 179.664 177.584 0.021 0.000 1.181 160 A CA 1.787 53.839 52.037 0.026 0.000 0.627 160 A CB -1.136 17.879 19.000 0.025 0.000 0.818 160 A HN 0.975 nan 8.150 nan 0.000 0.445 161 L N -0.297 120.939 121.223 0.022 0.000 2.017 161 L HA -0.049 4.294 4.340 0.004 0.000 0.208 161 L C 2.683 179.566 176.870 0.022 0.000 1.073 161 L CA 2.331 57.184 54.840 0.020 0.000 0.745 161 L CB -0.900 41.171 42.059 0.020 0.000 0.894 161 L HN 0.342 nan 8.230 nan 0.000 0.432 162 A N -0.152 122.682 122.820 0.024 0.000 1.883 162 A HA -0.214 4.108 4.320 0.004 0.000 0.217 162 A C 2.291 179.887 177.584 0.020 0.000 1.186 162 A CA 2.301 54.352 52.037 0.024 0.000 0.624 162 A CB -0.957 18.058 19.000 0.026 0.000 0.822 162 A HN 0.543 nan 8.150 nan 0.000 0.444 163 I N -1.046 119.533 120.570 0.016 0.000 2.142 163 I HA -0.268 3.905 4.170 0.004 0.000 0.240 163 I C 2.782 178.901 176.117 0.004 0.000 1.078 163 I CA 1.659 62.963 61.300 0.007 0.000 1.343 163 I CB -0.338 37.665 38.000 0.004 0.000 1.046 163 I HN 0.404 nan 8.210 nan 0.000 0.405 164 M N 0.899 120.504 119.600 0.009 0.000 2.080 164 M HA -0.249 4.234 4.480 0.004 0.000 0.260 164 M C 2.232 178.538 176.300 0.010 0.000 1.068 164 M CA 2.155 57.461 55.300 0.009 0.000 1.109 164 M CB -0.713 31.895 32.600 0.015 0.000 1.342 164 M HN 0.167 nan 8.290 nan 0.000 0.405 165 E N 0.755 120.965 120.200 0.017 0.000 2.051 165 E HA -0.162 4.190 4.350 0.004 0.000 0.192 165 E C 1.657 178.270 176.600 0.022 0.000 0.991 165 E CA 1.896 58.310 56.400 0.024 0.000 0.799 165 E CB -0.556 29.163 29.700 0.031 0.000 0.748 165 E HN 0.559 nan 8.360 nan 0.000 0.449 166 N N 0.058 118.772 118.700 0.024 0.000 2.166 166 N HA -0.129 4.614 4.740 0.004 0.000 0.186 166 N C 1.654 177.159 175.510 -0.008 0.000 1.019 166 N CA 1.395 54.464 53.050 0.033 0.000 0.856 166 N CB -0.239 38.270 38.487 0.036 0.000 0.993 166 N HN 0.323 nan 8.380 nan 0.000 0.426 167 A N 1.167 123.969 122.820 -0.031 0.000 1.930 167 A HA -0.150 4.172 4.320 0.004 0.000 0.217 167 A C 2.108 179.624 177.584 -0.112 0.000 1.175 167 A CA 1.509 53.501 52.037 -0.075 0.000 0.627 167 A CB -0.661 18.302 19.000 -0.061 0.000 0.815 167 A HN 0.308 nan 8.150 nan 0.000 0.443 168 N N -0.491 118.165 118.700 -0.075 0.000 2.142 168 N HA -0.115 4.628 4.740 0.004 0.000 0.186 168 N C 1.527 176.908 175.510 -0.215 0.000 1.023 168 N CA 1.471 54.457 53.050 -0.106 0.000 0.852 168 N CB -0.245 38.247 38.487 0.008 0.000 0.998 168 N HN 0.136 nan 8.380 nan 0.000 0.424 169 V N 0.345 120.184 119.914 -0.126 0.000 2.515 169 V HA -0.070 4.052 4.120 0.004 0.000 0.250 169 V C 2.003 177.882 176.094 -0.358 0.000 1.058 169 V CA 1.168 63.373 62.300 -0.158 0.000 1.064 169 V CB -0.342 31.505 31.823 0.041 0.000 0.675 169 V HN 0.351 nan 8.190 nan 0.000 0.461 170 L N -0.048 121.000 121.223 -0.291 0.000 2.046 170 L HA -0.121 4.222 4.340 0.004 0.000 0.208 170 L C 2.734 179.426 176.870 -0.296 0.000 1.077 170 L CA 1.636 56.285 54.840 -0.318 0.000 0.747 170 L CB -0.751 41.209 42.059 -0.166 0.000 0.896 170 L HN 0.422 nan 8.230 nan 0.000 0.432 171 A N -0.398 122.192 122.820 -0.383 0.000 1.902 171 A HA -0.176 4.146 4.320 0.004 0.000 0.217 171 A C 2.370 179.633 177.584 -0.535 0.000 1.181 171 A CA 1.206 52.944 52.037 -0.500 0.000 0.623 171 A CB -0.358 18.184 19.000 -0.763 0.000 0.818 171 A HN 0.232 nan 8.150 nan 0.000 0.443 172 R N -1.374 118.798 120.500 -0.546 0.000 2.073 172 R HA -0.150 4.192 4.340 0.004 0.000 0.234 172 R C 2.114 178.254 176.300 -0.267 0.000 1.134 172 R CA 1.778 57.688 56.100 -0.316 0.000 0.952 172 R CB -1.202 28.971 30.300 -0.212 0.000 0.850 172 R HN 0.787 nan 8.270 nan 0.000 0.433 173 Y N 1.167 121.138 120.300 -0.550 0.000 2.128 173 Y HA -0.198 4.356 4.550 0.007 0.000 0.284 173 Y C 2.159 177.872 175.900 -0.311 0.000 1.154 173 Y CA 1.472 59.217 58.100 -0.591 0.000 1.149 173 Y CB -0.567 37.142 38.460 -1.252 0.000 0.976 173 Y HN 0.042 nan 8.280 nan 0.000 0.505 174 A N -0.429 121.973 122.820 -0.695 0.000 1.902 174 A HA -0.179 4.143 4.320 0.004 0.000 0.217 174 A C 2.536 179.923 177.584 -0.329 0.000 1.181 174 A CA 1.909 53.572 52.037 -0.624 0.000 0.623 174 A CB -1.457 17.325 19.000 -0.364 0.000 0.818 174 A HN 0.566 nan 8.150 nan 0.000 0.443 175 S N -0.334 115.237 115.700 -0.214 0.000 2.356 175 S HA -0.128 4.344 4.470 0.004 0.000 0.223 175 S C 1.921 176.476 174.600 -0.074 0.000 1.032 175 S CA 1.491 59.642 58.200 -0.082 0.000 1.005 175 S CB -0.511 62.685 63.200 -0.007 0.000 0.867 175 S HN 0.484 nan 8.310 nan 0.000 0.449 176 I N 0.940 121.453 120.570 -0.095 0.000 2.226 176 I HA -0.223 3.949 4.170 0.004 0.000 0.245 176 I C 2.587 178.673 176.117 -0.051 0.000 1.100 176 I CA 0.929 62.201 61.300 -0.047 0.000 1.374 176 I CB -0.562 37.427 38.000 -0.019 0.000 1.057 176 I HN 0.424 nan 8.210 nan 0.000 0.413 177 C N 0.380 119.603 119.300 -0.129 0.000 2.413 177 C HA -0.192 4.270 4.460 0.004 0.000 0.276 177 C C 2.822 177.784 174.990 -0.047 0.000 1.236 177 C CA 0.935 59.893 59.018 -0.100 0.000 1.735 177 C CB -1.114 26.477 27.740 -0.248 0.000 2.031 177 C HN 0.519 nan 8.230 nan 0.000 0.474 178 Q N -0.214 119.551 119.800 -0.059 0.000 2.291 178 Q HA -0.174 4.169 4.340 0.004 0.000 0.206 178 Q C 2.140 178.144 176.000 0.007 0.000 0.976 178 Q CA 0.913 56.715 55.803 -0.002 0.000 0.875 178 Q CB -0.225 28.526 28.738 0.023 0.000 0.927 178 Q HN 0.678 nan 8.270 nan 0.000 0.450 179 Q N 0.171 119.971 119.800 -0.000 0.000 2.435 179 Q HA -0.031 4.311 4.340 0.004 0.000 0.207 179 Q C 0.271 176.278 176.000 0.012 0.000 0.956 179 Q CA 0.867 56.673 55.803 0.006 0.000 0.917 179 Q CB 0.166 28.909 28.738 0.007 0.000 0.997 179 Q HN 0.410 nan 8.270 nan 0.000 0.497 180 N N -1.134 117.578 118.700 0.019 0.000 2.282 180 N HA 0.225 4.968 4.740 0.004 0.000 0.240 180 N C 0.301 175.835 175.510 0.040 0.000 1.182 180 N CA 0.452 53.521 53.050 0.031 0.000 0.874 180 N CB 1.385 39.898 38.487 0.043 0.000 1.126 180 N HN 0.187 nan 8.380 nan 0.000 0.516 181 G N 0.636 109.458 108.800 0.036 0.000 2.153 181 G HA2 -0.235 3.727 3.960 0.004 0.000 0.252 181 G HA3 -0.235 3.727 3.960 0.004 0.000 0.252 181 G C -0.247 174.692 174.900 0.064 0.000 0.994 181 G CA -0.088 45.040 45.100 0.047 0.000 0.698 181 G HN 0.227 nan 8.290 nan 0.000 0.521 182 I N 0.879 121.486 120.570 0.061 0.000 2.354 182 I HA 0.355 4.527 4.170 0.004 0.000 0.292 182 I C 0.763 176.923 176.117 0.071 0.000 0.989 182 I CA -1.136 60.211 61.300 0.079 0.000 1.188 182 I CB 1.617 39.665 38.000 0.079 0.000 1.342 182 I HN -0.143 nan 8.210 nan 0.000 0.457 183 V N 9.374 129.361 119.914 0.121 0.000 2.439 183 V HA 0.182 4.304 4.120 0.004 0.000 0.271 183 V C -1.906 174.251 176.094 0.105 0.000 1.040 183 V CA -1.107 61.252 62.300 0.097 0.000 1.002 183 V CB 0.960 32.840 31.823 0.096 0.000 1.000 183 V HN 0.568 nan 8.190 nan 0.000 0.477 184 P HA 0.379 nan 4.420 nan 0.000 0.292 184 P C -0.650 176.704 177.300 0.090 0.000 1.287 184 P CA -0.348 62.721 63.100 -0.053 0.000 0.800 184 P CB 1.312 32.712 31.700 -0.499 0.000 0.945 185 I N 3.780 124.514 120.570 0.274 0.000 2.312 185 I HA 0.144 4.317 4.170 0.004 0.000 0.291 185 I C 0.380 176.653 176.117 0.260 0.000 1.031 185 I CA -0.932 60.486 61.300 0.196 0.000 1.293 185 I CB 1.427 39.549 38.000 0.204 0.000 1.403 185 I HN 0.024 nan 8.210 nan 0.000 0.484 186 V N 6.821 126.815 119.914 0.135 0.000 2.427 186 V HA 0.104 4.227 4.120 0.004 0.000 0.268 186 V C 0.434 176.560 176.094 0.053 0.000 1.046 186 V CA -0.191 62.172 62.300 0.106 0.000 0.970 186 V CB 0.795 32.593 31.823 -0.042 0.000 1.001 186 V HN 0.713 nan 8.190 nan 0.000 0.476 187 E N 8.034 128.285 120.200 0.084 0.000 2.346 187 E HA 0.344 4.697 4.350 0.004 0.000 0.239 187 E C -2.608 174.025 176.600 0.054 0.000 0.943 187 E CA -1.866 54.571 56.400 0.061 0.000 0.751 187 E CB 1.713 31.461 29.700 0.079 0.000 1.241 187 E HN 0.472 nan 8.360 nan 0.000 0.423 188 P HA 0.189 nan 4.420 nan 0.000 0.231 188 P C -0.875 176.442 177.300 0.029 0.000 1.772 188 P CA -0.360 62.751 63.100 0.019 0.000 1.167 188 P CB 0.362 32.052 31.700 -0.016 0.000 1.691 189 E N 3.875 124.098 120.200 0.038 0.000 2.259 189 E HA 0.238 4.590 4.350 0.004 0.000 0.281 189 E C -0.664 175.960 176.600 0.041 0.000 1.037 189 E CA -0.548 55.880 56.400 0.047 0.000 0.854 189 E CB 0.447 30.175 29.700 0.047 0.000 1.051 189 E HN 0.372 nan 8.360 nan 0.000 0.409 190 I N 6.457 127.058 120.570 0.051 0.000 2.307 190 I HA 0.155 4.328 4.170 0.004 0.000 0.289 190 I C 0.109 176.268 176.117 0.069 0.000 1.021 190 I CA -0.659 60.667 61.300 0.044 0.000 1.224 190 I CB 0.776 38.797 38.000 0.034 0.000 1.376 190 I HN 0.501 nan 8.210 nan 0.000 0.470 191 L N 8.538 129.802 121.223 0.068 0.000 2.506 191 L HA 0.083 4.425 4.340 0.004 0.000 0.281 191 L C -1.028 175.945 176.870 0.172 0.000 1.228 191 L CA -0.845 54.058 54.840 0.106 0.000 0.850 191 L CB 0.222 42.331 42.059 0.082 0.000 1.110 191 L HN 0.467 nan 8.230 nan 0.000 0.496 192 P HA 0.030 nan 4.420 nan 0.000 0.251 192 P C -0.324 177.145 177.300 0.281 0.000 1.223 192 P CA -0.054 63.204 63.100 0.264 0.000 0.796 192 P CB 0.114 31.955 31.700 0.235 0.000 1.068 193 D N 0.936 121.528 120.400 0.319 0.000 2.525 193 D HA 0.359 5.001 4.640 0.004 0.000 0.235 193 D C 1.314 177.769 176.300 0.257 0.000 1.137 193 D CA 1.842 56.011 54.000 0.281 0.000 0.868 193 D CB -0.044 40.895 40.800 0.231 0.000 1.180 193 D HN 0.259 nan 8.370 nan 0.000 0.465 194 G N 1.597 110.492 108.800 0.159 0.000 2.408 194 G HA2 0.013 3.975 3.960 0.004 0.000 0.682 194 G HA3 0.013 3.975 3.960 0.004 0.000 0.682 194 G C -0.524 174.368 174.900 -0.012 0.000 1.303 194 G CA -0.163 45.029 45.100 0.154 0.000 0.966 194 G HN 0.566 nan 8.290 nan 0.000 0.560 195 D N -0.814 119.588 120.400 0.003 0.000 2.462 195 D HA 0.061 4.703 4.640 0.004 0.000 0.221 195 D C 0.855 177.097 176.300 -0.096 0.000 1.173 195 D CA 0.172 54.123 54.000 -0.082 0.000 0.831 195 D CB -0.564 40.222 40.800 -0.024 0.000 1.001 195 D HN 0.846 nan 8.370 nan 0.000 0.499 196 H N 0.571 119.647 119.070 0.010 0.000 2.745 196 H HA 0.251 4.809 4.556 0.002 0.000 0.373 196 H C -0.119 175.221 175.328 0.020 0.000 1.226 196 H CA -0.005 56.050 56.048 0.012 0.000 1.435 196 H CB 0.486 30.255 29.762 0.011 0.000 1.461 196 H HN 0.043 nan 8.280 nan 0.000 0.616 197 D N 0.733 121.193 120.400 0.100 0.000 2.529 197 D HA 0.028 4.671 4.640 0.004 0.000 0.273 197 D C 1.400 177.705 176.300 0.009 0.000 1.197 197 D CA -0.893 53.151 54.000 0.073 0.000 1.070 197 D CB 0.766 41.666 40.800 0.167 0.000 1.134 197 D HN 0.414 nan 8.370 nan 0.000 0.590 198 L N -0.046 121.037 121.223 -0.234 0.000 2.012 198 L HA -0.155 4.187 4.340 0.004 0.000 0.210 198 L C 2.207 179.013 176.870 -0.107 0.000 1.073 198 L CA 2.220 56.834 54.840 -0.377 0.000 0.748 198 L CB -0.973 40.512 42.059 -0.957 0.000 0.891 198 L HN 0.669 nan 8.230 nan 0.000 0.431 199 K N -0.977 119.408 120.400 -0.026 0.000 2.147 199 K HA -0.236 4.087 4.320 0.004 0.000 0.205 199 K C 2.281 178.928 176.600 0.079 0.000 1.049 199 K CA 1.591 57.901 56.287 0.038 0.000 0.936 199 K CB -0.516 32.014 32.500 0.051 0.000 0.722 199 K HN 0.285 nan 8.250 nan 0.000 0.446 200 R N 0.887 121.437 120.500 0.084 0.000 2.075 200 R HA -0.096 4.246 4.340 0.004 0.000 0.232 200 R C 2.403 178.767 176.300 0.107 0.000 1.126 200 R CA 1.545 57.701 56.100 0.094 0.000 0.963 200 R CB -0.643 29.714 30.300 0.096 0.000 0.858 200 R HN 0.427 nan 8.270 nan 0.000 0.435 201 C N 0.606 119.980 119.300 0.122 0.000 2.425 201 C HA -0.065 4.397 4.460 0.004 0.000 0.277 201 C C 2.723 177.755 174.990 0.071 0.000 1.280 201 C CA 1.213 60.280 59.018 0.082 0.000 1.744 201 C CB -0.809 27.014 27.740 0.139 0.000 1.989 201 C HN 0.648 nan 8.230 nan 0.000 0.491 202 Q N -1.414 118.431 119.800 0.074 0.000 2.084 202 Q HA -0.238 4.105 4.340 0.004 0.000 0.202 202 Q C 2.070 178.128 176.000 0.098 0.000 0.978 202 Q CA 2.132 57.978 55.803 0.072 0.000 0.844 202 Q CB -0.474 28.303 28.738 0.064 0.000 0.898 202 Q HN 0.865 nan 8.270 nan 0.000 0.426 203 Y N 0.274 120.579 120.300 0.008 0.000 2.114 203 Y HA -0.261 4.291 4.550 0.003 0.000 0.284 203 Y C 2.066 177.969 175.900 0.005 0.000 1.143 203 Y CA 1.792 59.897 58.100 0.010 0.000 1.135 203 Y CB -0.394 38.071 38.460 0.007 0.000 0.980 203 Y HN -0.065 nan 8.280 nan 0.000 0.499 204 V N -0.485 119.499 119.914 0.117 0.000 2.332 204 V HA -0.348 3.775 4.120 0.004 0.000 0.248 204 V C 2.262 178.331 176.094 -0.040 0.000 1.055 204 V CA 2.445 64.754 62.300 0.015 0.000 1.038 204 V CB -1.184 30.654 31.823 0.025 0.000 0.651 204 V HN 0.497 nan 8.190 nan 0.000 0.450 205 T N -0.477 114.071 114.554 -0.009 0.000 2.746 205 T HA -0.221 4.132 4.350 0.004 0.000 0.267 205 T C 1.815 176.499 174.700 -0.026 0.000 1.039 205 T CA 1.752 63.851 62.100 -0.002 0.000 1.142 205 T CB -0.245 68.641 68.868 0.030 0.000 0.866 205 T HN 0.597 nan 8.240 nan 0.000 0.444 206 E N 0.489 120.654 120.200 -0.059 0.000 2.077 206 E HA -0.118 4.234 4.350 0.004 0.000 0.193 206 E C 2.401 178.935 176.600 -0.111 0.000 0.989 206 E CA 0.758 57.112 56.400 -0.076 0.000 0.800 206 E CB 0.051 29.691 29.700 -0.101 0.000 0.746 206 E HN 0.207 nan 8.360 nan 0.000 0.452 207 K N 0.420 120.703 120.400 -0.195 0.000 2.097 207 K HA -0.067 4.256 4.320 0.004 0.000 0.205 207 K C 2.199 178.752 176.600 -0.078 0.000 1.050 207 K CA 0.621 56.805 56.287 -0.173 0.000 0.938 207 K CB -0.555 31.799 32.500 -0.244 0.000 0.718 207 K HN 0.059 nan 8.250 nan 0.000 0.442 208 V N 1.906 121.785 119.914 -0.058 0.000 2.307 208 V HA -0.187 3.936 4.120 0.004 0.000 0.245 208 V C 2.425 178.508 176.094 -0.018 0.000 1.045 208 V CA 1.384 63.666 62.300 -0.030 0.000 1.024 208 V CB -0.426 31.385 31.823 -0.019 0.000 0.651 208 V HN 0.178 nan 8.190 nan 0.000 0.449 209 L N -0.032 121.194 121.223 0.005 0.000 2.141 209 L HA -0.129 4.213 4.340 0.004 0.000 0.209 209 L C 2.694 179.637 176.870 0.120 0.000 1.094 209 L CA 1.337 56.216 54.840 0.065 0.000 0.763 209 L CB -0.776 41.343 42.059 0.099 0.000 0.908 209 L HN 0.373 nan 8.230 nan 0.000 0.437 210 A N 0.212 123.068 122.820 0.061 0.000 1.902 210 A HA -0.149 4.173 4.320 0.004 0.000 0.217 210 A C 2.553 180.167 177.584 0.050 0.000 1.181 210 A CA 1.670 53.747 52.037 0.067 0.000 0.623 210 A CB -0.604 18.404 19.000 0.013 0.000 0.818 210 A HN 0.385 nan 8.150 nan 0.000 0.443 211 A N -0.603 122.222 122.820 0.008 0.000 1.902 211 A HA 0.020 4.342 4.320 0.004 0.000 0.217 211 A C 2.232 179.793 177.584 -0.039 0.000 1.181 211 A CA 1.725 53.756 52.037 -0.010 0.000 0.623 211 A CB -0.909 18.079 19.000 -0.019 0.000 0.818 211 A HN 0.364 nan 8.150 nan 0.000 0.443 212 V N -1.504 118.359 119.914 -0.085 0.000 2.295 212 V HA -0.281 3.842 4.120 0.004 0.000 0.246 212 V C 2.368 178.267 176.094 -0.326 0.000 1.049 212 V CA 2.054 64.219 62.300 -0.224 0.000 1.024 212 V CB -0.986 30.645 31.823 -0.321 0.000 0.648 212 V HN 0.668 nan 8.190 nan 0.000 0.447 213 Y N 0.140 120.422 120.300 -0.029 0.000 2.373 213 Y HA -0.116 4.436 4.550 0.004 0.000 0.293 213 Y C 2.387 178.282 175.900 -0.008 0.000 1.129 213 Y CA 1.511 59.597 58.100 -0.023 0.000 1.226 213 Y CB -0.296 38.150 38.460 -0.023 0.000 1.000 213 Y HN 0.161 nan 8.280 nan 0.000 0.549 214 K N 0.826 121.275 120.400 0.082 0.000 2.097 214 K HA -0.066 4.256 4.320 0.004 0.000 0.205 214 K C 2.119 178.738 176.600 0.032 0.000 1.050 214 K CA 1.343 57.664 56.287 0.056 0.000 0.938 214 K CB -0.559 31.964 32.500 0.038 0.000 0.718 214 K HN 0.155 nan 8.250 nan 0.000 0.442 215 A N 0.709 123.533 122.820 0.007 0.000 1.898 215 A HA -0.060 4.262 4.320 0.004 0.000 0.216 215 A C 2.199 179.817 177.584 0.057 0.000 1.181 215 A CA 1.467 53.527 52.037 0.039 0.000 0.620 215 A CB -0.659 18.325 19.000 -0.027 0.000 0.819 215 A HN 0.310 nan 8.150 nan 0.000 0.442 216 L N -0.587 120.614 121.223 -0.037 0.000 2.083 216 L HA -0.159 4.183 4.340 0.004 0.000 0.209 216 L C 2.911 179.807 176.870 0.043 0.000 1.083 216 L CA 1.508 56.331 54.840 -0.027 0.000 0.752 216 L CB -0.474 41.536 42.059 -0.081 0.000 0.899 216 L HN 0.529 nan 8.230 nan 0.000 0.433 217 S N -0.204 115.528 115.700 0.054 0.000 2.355 217 S HA -0.187 4.285 4.470 0.004 0.000 0.222 217 S C 1.627 176.202 174.600 -0.042 0.000 1.031 217 S CA 1.451 59.681 58.200 0.049 0.000 0.993 217 S CB -0.172 63.067 63.200 0.064 0.000 0.859 217 S HN 0.384 nan 8.310 nan 0.000 0.453 218 D N 0.554 120.915 120.400 -0.066 0.000 2.182 218 D HA -0.077 4.566 4.640 0.004 0.000 0.201 218 D C 1.338 177.331 176.300 -0.512 0.000 0.986 218 D CA 1.087 54.959 54.000 -0.215 0.000 0.847 218 D CB -0.454 40.265 40.800 -0.135 0.000 0.942 218 D HN 0.607 nan 8.370 nan 0.000 0.467 219 H N -0.104 118.773 119.070 -0.321 0.000 2.524 219 H HA 0.035 4.594 4.556 0.005 0.000 0.280 219 H C 0.002 175.193 175.328 -0.230 0.000 1.018 219 H CA 0.200 56.065 56.048 -0.305 0.000 1.165 219 H CB 0.138 29.813 29.762 -0.146 0.000 1.411 219 H HN 0.286 nan 8.280 nan 0.000 0.569 220 H N -0.695 118.431 119.070 0.094 0.000 2.770 220 H HA -0.152 4.407 4.556 0.004 0.000 0.309 220 H C 0.216 175.601 175.328 0.094 0.000 1.206 220 H CA 0.323 56.419 56.048 0.080 0.000 1.147 220 H CB -2.120 27.678 29.762 0.061 0.000 1.422 220 H HN 0.275 nan 8.280 nan 0.000 0.420 221 I N 0.758 121.422 120.570 0.157 0.000 2.529 221 I HA -0.037 4.135 4.170 0.004 0.000 0.284 221 I C 1.153 177.380 176.117 0.183 0.000 1.082 221 I CA -0.470 60.907 61.300 0.129 0.000 1.406 221 I CB -0.002 38.024 38.000 0.043 0.000 1.405 221 I HN 0.139 nan 8.210 nan 0.000 0.548 222 Y N 6.653 126.980 120.300 0.045 0.000 2.613 222 Y HA 0.216 4.769 4.550 0.004 0.000 0.354 222 Y C 0.846 176.774 175.900 0.047 0.000 1.063 222 Y CA -0.215 57.913 58.100 0.047 0.000 1.384 222 Y CB 0.406 38.887 38.460 0.034 0.000 1.199 222 Y HN 0.507 nan 8.280 nan 0.000 0.517 223 L N 3.252 124.393 121.223 -0.138 0.000 2.079 223 L HA -0.213 4.129 4.340 0.004 0.000 0.210 223 L C 1.628 178.304 176.870 -0.322 0.000 1.081 223 L CA 1.523 56.274 54.840 -0.148 0.000 0.752 223 L CB -0.193 41.848 42.059 -0.030 0.000 0.896 223 L HN 0.522 nan 8.230 nan 0.000 0.433 224 E N 0.215 120.020 120.200 -0.659 0.000 2.265 224 E HA -0.109 4.243 4.350 0.004 0.000 0.196 224 E C 1.709 178.038 176.600 -0.452 0.000 0.996 224 E CA 0.984 57.054 56.400 -0.551 0.000 0.832 224 E CB -0.191 29.164 29.700 -0.576 0.000 0.756 224 E HN 0.427 nan 8.360 nan 0.000 0.491 225 G N 0.599 109.057 108.800 -0.571 0.000 3.702 225 G HA2 0.145 4.108 3.960 0.004 0.000 0.288 225 G HA3 0.145 4.108 3.960 0.004 0.000 0.288 225 G C -0.070 174.799 174.900 -0.051 0.000 1.193 225 G CA 0.237 45.290 45.100 -0.078 0.000 0.952 225 G HN 0.208 nan 8.290 nan 0.000 0.544 226 T N -2.342 112.145 114.554 -0.111 0.000 2.841 226 T HA 0.766 5.119 4.350 0.004 0.000 0.296 226 T C -0.883 173.759 174.700 -0.098 0.000 1.166 226 T CA -0.823 61.232 62.100 -0.075 0.000 1.007 226 T CB 2.262 71.098 68.868 -0.054 0.000 1.253 226 T HN -0.041 nan 8.240 nan 0.000 0.511 227 L N 0.718 121.892 121.223 -0.083 0.000 2.350 227 L HA 0.762 5.104 4.340 0.004 0.000 0.260 227 L C -1.426 175.392 176.870 -0.088 0.000 1.015 227 L CA -1.349 53.419 54.840 -0.122 0.000 0.821 227 L CB 2.260 44.222 42.059 -0.162 0.000 1.370 227 L HN 0.662 nan 8.230 nan 0.000 0.416 228 L N 2.080 123.219 121.223 -0.139 0.000 2.341 228 L HA 0.475 4.817 4.340 0.004 0.000 0.278 228 L C -0.616 176.146 176.870 -0.179 0.000 1.005 228 L CA -0.142 54.621 54.840 -0.127 0.000 0.818 228 L CB 1.442 43.420 42.059 -0.134 0.000 1.259 228 L HN 0.529 nan 8.230 nan 0.000 0.418 229 K N 7.073 127.412 120.400 -0.103 0.000 2.540 229 K HA 0.543 4.865 4.320 0.004 0.000 0.218 229 K C -2.779 173.800 176.600 -0.034 0.000 1.017 229 K CA -1.529 54.710 56.287 -0.081 0.000 1.029 229 K CB 0.975 33.476 32.500 0.002 0.000 1.348 229 K HN 0.414 nan 8.250 nan 0.000 0.508 230 P HA 0.193 nan 4.420 nan 0.000 0.287 230 P C -1.215 176.200 177.300 0.191 0.000 1.292 230 P CA -0.748 62.375 63.100 0.038 0.000 0.879 230 P CB 1.016 32.713 31.700 -0.005 0.000 1.214 231 N N 0.922 119.732 118.700 0.183 0.000 2.503 231 N HA 0.154 4.897 4.740 0.004 0.000 0.267 231 N C 0.187 175.857 175.510 0.267 0.000 1.214 231 N CA -0.248 52.928 53.050 0.210 0.000 0.959 231 N CB 0.426 38.995 38.487 0.137 0.000 1.142 231 N HN 0.396 nan 8.380 nan 0.000 0.455 232 M N 0.546 120.263 119.600 0.194 0.000 2.202 232 M HA 0.121 4.603 4.480 0.004 0.000 0.316 232 M C -0.081 176.249 176.300 0.051 0.000 1.138 232 M CA -0.629 54.692 55.300 0.035 0.000 1.151 232 M CB 0.959 33.463 32.600 -0.160 0.000 1.422 232 M HN 0.228 nan 8.290 nan 0.000 0.471 233 V N 1.839 121.764 119.914 0.019 0.000 2.389 233 V HA 0.337 4.460 4.120 0.004 0.000 0.264 233 V C 0.298 176.371 176.094 -0.035 0.000 1.049 233 V CA -0.131 62.178 62.300 0.015 0.000 0.932 233 V CB 0.227 32.060 31.823 0.017 0.000 1.011 233 V HN 1.008 nan 8.190 nan 0.000 0.475 234 T N 4.213 118.751 114.554 -0.026 0.000 2.841 234 T HA 0.656 5.009 4.350 0.004 0.000 0.296 234 T C -3.085 171.556 174.700 -0.097 0.000 1.166 234 T CA -1.991 60.057 62.100 -0.086 0.000 1.007 234 T CB 2.632 71.475 68.868 -0.041 0.000 1.253 234 T HN 0.366 nan 8.240 nan 0.000 0.511 235 P HA 0.345 nan 4.420 nan 0.000 0.274 235 P C 0.553 177.695 177.300 -0.264 0.000 1.256 235 P CA -0.065 62.913 63.100 -0.204 0.000 0.795 235 P CB 0.174 31.801 31.700 -0.122 0.000 1.038 236 G N -0.250 108.160 108.800 -0.651 0.000 2.554 236 G HA2 -0.092 3.870 3.960 0.004 0.000 0.238 236 G HA3 -0.092 3.870 3.960 0.004 0.000 0.238 236 G C 1.082 175.795 174.900 -0.312 0.000 1.259 236 G CA -0.096 44.574 45.100 -0.717 0.000 0.843 236 G HN 0.725 nan 8.290 nan 0.000 0.582 237 H N 1.356 120.222 119.070 -0.341 0.000 2.489 237 H HA -0.076 4.484 4.556 0.007 0.000 0.295 237 H C 2.018 177.144 175.328 -0.337 0.000 1.082 237 H CA 1.502 57.281 56.048 -0.447 0.000 1.295 237 H CB 0.239 29.423 29.762 -0.963 0.000 1.380 237 H HN 0.438 nan 8.280 nan 0.000 0.548 238 A N 0.026 122.737 122.820 -0.182 0.000 2.430 238 A HA 0.156 4.479 4.320 0.004 0.000 0.243 238 A C 0.875 178.377 177.584 -0.136 0.000 1.254 238 A CA -0.153 51.805 52.037 -0.133 0.000 0.914 238 A CB -0.619 18.360 19.000 -0.036 0.000 0.998 238 A HN 0.411 nan 8.150 nan 0.000 0.515 239 C N 1.599 120.796 119.300 -0.172 0.000 2.653 239 C HA 0.322 4.785 4.460 0.004 0.000 0.421 239 C C 2.389 177.325 174.990 -0.091 0.000 1.334 239 C CA 0.885 59.833 59.018 -0.117 0.000 1.885 239 C CB -0.118 27.559 27.740 -0.104 0.000 2.645 239 C HN 0.705 nan 8.230 nan 0.000 0.601 240 T N 1.960 116.475 114.554 -0.066 0.000 2.809 240 T HA -0.078 4.274 4.350 0.004 0.000 0.260 240 T C 0.870 175.515 174.700 -0.092 0.000 1.039 240 T CA 0.722 62.777 62.100 -0.074 0.000 1.141 240 T CB -0.373 68.459 68.868 -0.060 0.000 0.869 240 T HN 0.868 nan 8.240 nan 0.000 0.437 241 Q N 1.769 121.516 119.800 -0.089 0.000 2.300 241 Q HA 0.109 4.451 4.340 0.004 0.000 0.280 241 Q C -0.669 175.161 176.000 -0.284 0.000 1.033 241 Q CA -0.071 55.611 55.803 -0.202 0.000 0.903 241 Q CB 0.453 29.061 28.738 -0.216 0.000 1.195 241 Q HN 0.169 nan 8.270 nan 0.000 0.386 242 K N 3.239 123.411 120.400 -0.380 0.000 2.098 242 K HA 0.351 4.673 4.320 0.004 0.000 0.258 242 K C -1.157 175.102 176.600 -0.569 0.000 0.973 242 K CA -0.278 55.825 56.287 -0.308 0.000 0.898 242 K CB 0.999 33.382 32.500 -0.196 0.000 1.057 242 K HN 0.522 nan 8.250 nan 0.000 0.447 243 Y N -1.098 119.137 120.300 -0.108 0.000 2.581 243 Y HA 0.199 4.751 4.550 0.004 0.000 0.345 243 Y C 0.657 176.463 175.900 -0.157 0.000 1.036 243 Y CA -0.866 57.172 58.100 -0.103 0.000 1.042 243 Y CB 1.902 40.313 38.460 -0.082 0.000 1.289 243 Y HN 0.605 nan 8.280 nan 0.000 0.471 244 S N -0.297 115.417 115.700 0.024 0.000 2.693 244 S HA 0.232 4.705 4.470 0.004 0.000 0.276 244 S C 0.496 175.038 174.600 -0.097 0.000 1.192 244 S CA -0.583 57.558 58.200 -0.098 0.000 0.994 244 S CB 0.650 63.837 63.200 -0.023 0.000 1.012 244 S HN 0.766 nan 8.310 nan 0.000 0.550 245 H N 0.708 119.803 119.070 0.042 0.000 2.423 245 H HA -0.012 4.545 4.556 0.003 0.000 0.297 245 H C 1.590 176.934 175.328 0.027 0.000 1.075 245 H CA 1.762 57.827 56.048 0.029 0.000 1.342 245 H CB -0.206 29.572 29.762 0.026 0.000 1.395 245 H HN 0.688 nan 8.280 nan 0.000 0.530 246 E N 0.945 121.225 120.200 0.134 0.000 2.106 246 E HA -0.101 4.251 4.350 0.004 0.000 0.192 246 E C 2.188 178.830 176.600 0.070 0.000 0.984 246 E CA 0.728 57.183 56.400 0.091 0.000 0.806 246 E CB -0.039 29.705 29.700 0.073 0.000 0.750 246 E HN 0.587 nan 8.360 nan 0.000 0.458 247 E N 0.090 120.333 120.200 0.071 0.000 2.072 247 E HA -0.091 4.261 4.350 0.004 0.000 0.190 247 E C 2.088 178.704 176.600 0.027 0.000 0.982 247 E CA 0.672 57.115 56.400 0.071 0.000 0.803 247 E CB -0.101 29.685 29.700 0.144 0.000 0.755 247 E HN 0.254 nan 8.360 nan 0.000 0.453 248 I N 1.229 121.809 120.570 0.017 0.000 2.226 248 I HA -0.272 3.900 4.170 0.004 0.000 0.245 248 I C 2.548 178.660 176.117 -0.009 0.000 1.100 248 I CA 0.926 62.211 61.300 -0.024 0.000 1.374 248 I CB -0.289 37.707 38.000 -0.005 0.000 1.057 248 I HN 0.089 nan 8.210 nan 0.000 0.413 249 A N 0.329 123.162 122.820 0.022 0.000 1.902 249 A HA -0.264 4.058 4.320 0.004 0.000 0.217 249 A C 2.266 179.875 177.584 0.042 0.000 1.181 249 A CA 1.870 53.921 52.037 0.023 0.000 0.623 249 A CB -0.571 18.457 19.000 0.047 0.000 0.818 249 A HN 0.378 nan 8.150 nan 0.000 0.443 250 M N 0.373 120.000 119.600 0.046 0.000 2.117 250 M HA -0.020 4.462 4.480 0.004 0.000 0.262 250 M C 2.127 178.458 176.300 0.052 0.000 1.065 250 M CA 1.804 57.136 55.300 0.053 0.000 1.114 250 M CB -0.712 31.918 32.600 0.050 0.000 1.361 250 M HN 0.359 nan 8.290 nan 0.000 0.408 251 A N -1.316 121.522 122.820 0.030 0.000 1.933 251 A HA -0.128 4.194 4.320 0.004 0.000 0.218 251 A C 2.195 179.804 177.584 0.043 0.000 1.175 251 A CA 2.227 54.278 52.037 0.024 0.000 0.628 251 A CB -1.344 17.643 19.000 -0.022 0.000 0.814 251 A HN 0.573 nan 8.150 nan 0.000 0.444 252 T N -0.356 114.221 114.554 0.039 0.000 2.701 252 T HA -0.107 4.246 4.350 0.004 0.000 0.263 252 T C 1.886 176.666 174.700 0.133 0.000 1.040 252 T CA 1.649 63.791 62.100 0.070 0.000 1.147 252 T CB -0.451 68.417 68.868 -0.000 0.000 0.865 252 T HN 0.141 nan 8.240 nan 0.000 0.426 253 V N 1.625 121.625 119.914 0.143 0.000 2.490 253 V HA -0.170 3.952 4.120 0.004 0.000 0.250 253 V C 2.750 178.958 176.094 0.191 0.000 1.061 253 V CA 1.870 64.295 62.300 0.208 0.000 1.064 253 V CB -1.120 30.815 31.823 0.187 0.000 0.670 253 V HN 0.542 nan 8.190 nan 0.000 0.461 254 T N 0.394 115.025 114.554 0.128 0.000 2.737 254 T HA -0.115 4.237 4.350 0.004 0.000 0.265 254 T C 2.113 176.877 174.700 0.106 0.000 1.038 254 T CA 1.556 63.721 62.100 0.109 0.000 1.144 254 T CB -0.394 68.521 68.868 0.078 0.000 0.866 254 T HN 0.566 nan 8.240 nan 0.000 0.434 255 A N 1.316 124.191 122.820 0.091 0.000 1.908 255 A HA -0.021 4.301 4.320 0.004 0.000 0.218 255 A C 2.300 179.925 177.584 0.068 0.000 1.181 255 A CA 1.289 53.367 52.037 0.068 0.000 0.627 255 A CB -0.877 18.158 19.000 0.059 0.000 0.818 255 A HN 0.478 nan 8.150 nan 0.000 0.445 256 L N -1.388 119.885 121.223 0.083 0.000 2.056 256 L HA -0.163 4.179 4.340 0.004 0.000 0.207 256 L C 2.823 179.815 176.870 0.205 0.000 1.078 256 L CA 1.469 56.312 54.840 0.004 0.000 0.749 256 L CB -0.484 41.481 42.059 -0.157 0.000 0.901 256 L HN 0.327 nan 8.230 nan 0.000 0.433 257 R N -0.066 120.649 120.500 0.358 0.000 2.152 257 R HA -0.110 4.233 4.340 0.004 0.000 0.232 257 R C 2.192 178.600 176.300 0.179 0.000 1.117 257 R CA 1.048 57.352 56.100 0.341 0.000 0.981 257 R CB -0.143 30.278 30.300 0.201 0.000 0.870 257 R HN 0.333 nan 8.270 nan 0.000 0.451 258 R N -0.637 119.934 120.500 0.119 0.000 2.297 258 R HA 0.010 4.353 4.340 0.004 0.000 0.197 258 R C 1.303 177.630 176.300 0.045 0.000 0.943 258 R CA 1.403 57.543 56.100 0.067 0.000 1.038 258 R CB 0.441 30.771 30.300 0.049 0.000 0.957 258 R HN 0.331 nan 8.270 nan 0.000 0.484 259 T N -4.827 109.752 114.554 0.041 0.000 3.098 259 T HA 0.152 4.504 4.350 0.004 0.000 0.256 259 T C 0.461 175.091 174.700 -0.116 0.000 0.921 259 T CA -0.308 61.794 62.100 0.004 0.000 0.916 259 T CB 0.263 69.151 68.868 0.033 0.000 1.246 259 T HN -0.174 nan 8.240 nan 0.000 0.511 260 V N 4.547 124.364 119.914 -0.162 0.000 2.389 260 V HA 0.398 4.520 4.120 0.004 0.000 0.264 260 V C -2.502 173.525 176.094 -0.112 0.000 1.049 260 V CA -1.939 60.093 62.300 -0.446 0.000 0.932 260 V CB 0.536 31.987 31.823 -0.621 0.000 1.011 260 V HN 0.252 nan 8.190 nan 0.000 0.475 261 P HA 0.142 nan 4.420 nan 0.000 0.266 261 P C -2.029 175.352 177.300 0.135 0.000 1.195 261 P CA -1.090 61.968 63.100 -0.070 0.000 0.768 261 P CB 0.179 31.793 31.700 -0.143 0.000 0.838 262 P HA -0.204 nan 4.420 nan 0.000 0.219 262 P C 1.131 178.466 177.300 0.059 0.000 1.146 262 P CA 1.607 64.706 63.100 -0.002 0.000 0.808 262 P CB -0.278 31.354 31.700 -0.113 0.000 0.779 263 A N -0.722 122.116 122.820 0.029 0.000 2.019 263 A HA -0.076 4.246 4.320 0.004 0.000 0.219 263 A C 1.090 178.668 177.584 -0.010 0.000 1.164 263 A CA 0.722 52.757 52.037 -0.002 0.000 0.644 263 A CB -1.329 17.655 19.000 -0.027 0.000 0.805 263 A HN 0.045 nan 8.150 nan 0.000 0.449 264 V N 1.350 121.283 119.914 0.032 0.000 2.493 264 V HA -0.024 4.099 4.120 0.004 0.000 0.292 264 V C 1.673 177.777 176.094 0.016 0.000 1.016 264 V CA 0.932 63.224 62.300 -0.013 0.000 1.097 264 V CB 0.483 32.248 31.823 -0.096 0.000 0.947 264 V HN 0.563 nan 8.190 nan 0.000 0.479 265 T N 3.760 118.246 114.554 -0.114 0.000 2.788 265 T HA 0.085 4.438 4.350 0.004 0.000 0.268 265 T C 0.753 175.350 174.700 -0.171 0.000 1.044 265 T CA 1.461 63.424 62.100 -0.229 0.000 1.139 265 T CB -0.022 68.580 68.868 -0.443 0.000 0.867 265 T HN 0.973 nan 8.240 nan 0.000 0.454 266 G N -0.564 108.140 108.800 -0.160 0.000 2.632 266 G HA2 0.508 4.470 3.960 0.004 0.000 0.292 266 G HA3 0.508 4.470 3.960 0.004 0.000 0.292 266 G C -2.036 172.715 174.900 -0.249 0.000 1.465 266 G CA -0.657 44.349 45.100 -0.157 0.000 0.824 266 G HN 0.073 nan 8.290 nan 0.000 0.509 267 V N 1.216 120.947 119.914 -0.305 0.000 2.378 267 V HA 0.628 4.750 4.120 0.004 0.000 0.288 267 V C 0.174 175.967 176.094 -0.501 0.000 1.016 267 V CA -0.427 61.575 62.300 -0.496 0.000 0.840 267 V CB 1.496 32.881 31.823 -0.730 0.000 0.994 267 V HN 1.064 nan 8.190 nan 0.000 0.431 268 T N 1.946 116.245 114.554 -0.425 0.000 2.947 268 T HA 0.580 4.933 4.350 0.004 0.000 0.337 268 T C -0.455 174.128 174.700 -0.196 0.000 1.139 268 T CA -0.402 61.521 62.100 -0.295 0.000 0.992 268 T CB -0.224 68.504 68.868 -0.233 0.000 1.043 268 T HN 0.130 nan 8.240 nan 0.000 0.498 269 F N 3.359 123.322 119.950 0.022 0.000 2.563 269 F HA 0.345 4.871 4.527 -0.001 0.000 0.363 269 F C 0.807 176.765 175.800 0.264 0.000 1.123 269 F CA -1.135 56.944 58.000 0.132 0.000 1.307 269 F CB 0.267 39.380 39.000 0.188 0.000 1.115 269 F HN 0.560 nan 8.300 nan 0.000 0.592 270 L N 0.542 122.025 121.223 0.433 0.000 2.357 270 L HA 0.520 4.862 4.340 0.004 0.000 0.273 270 L C 0.809 177.875 176.870 0.326 0.000 1.080 270 L CA -0.215 54.837 54.840 0.354 0.000 0.803 270 L CB 1.069 43.254 42.059 0.209 0.000 1.174 270 L HN 0.583 nan 8.230 nan 0.000 0.443 271 S N -0.023 115.771 115.700 0.157 0.000 2.528 271 S HA 0.415 4.887 4.470 0.004 0.000 0.219 271 S C 1.220 175.815 174.600 -0.009 0.000 0.985 271 S CA 0.064 58.207 58.200 -0.096 0.000 0.914 271 S CB -0.816 62.063 63.200 -0.534 0.000 0.776 271 S HN 1.643 nan 8.310 nan 0.000 0.526 272 G N 1.699 110.531 108.800 0.053 0.000 2.596 272 G HA2 -0.224 3.739 3.960 0.004 0.000 0.304 272 G HA3 -0.224 3.739 3.960 0.004 0.000 0.304 272 G C 0.714 175.660 174.900 0.077 0.000 1.189 272 G CA 0.104 45.252 45.100 0.081 0.000 0.986 272 G HN 1.368 nan 8.290 nan 0.000 0.548 273 G N 0.282 109.186 108.800 0.174 0.000 3.393 273 G HA2 0.476 4.438 3.960 0.004 0.000 0.255 273 G HA3 0.476 4.438 3.960 0.004 0.000 0.255 273 G C 0.593 175.592 174.900 0.165 0.000 1.097 273 G CA 0.812 46.049 45.100 0.227 0.000 0.780 273 G HN 0.749 nan 8.290 nan 0.000 0.540 274 Q N 1.254 121.097 119.800 0.072 0.000 2.392 274 Q HA 0.321 4.663 4.340 0.004 0.000 0.262 274 Q C 0.773 176.764 176.000 -0.015 0.000 1.003 274 Q CA -0.115 55.700 55.803 0.020 0.000 0.888 274 Q CB 1.004 29.720 28.738 -0.037 0.000 1.260 274 Q HN 0.387 nan 8.270 nan 0.000 0.435 275 S N 0.996 116.698 115.700 0.003 0.000 2.608 275 S HA 0.023 4.496 4.470 0.004 0.000 0.261 275 S C 0.731 175.301 174.600 -0.051 0.000 1.314 275 S CA -0.509 57.689 58.200 -0.004 0.000 0.992 275 S CB 0.842 64.055 63.200 0.021 0.000 0.935 275 S HN 0.675 nan 8.310 nan 0.000 0.564 276 E N 0.488 120.663 120.200 -0.041 0.000 2.058 276 E HA -0.225 4.127 4.350 0.004 0.000 0.194 276 E C 1.911 178.473 176.600 -0.064 0.000 0.997 276 E CA 1.625 57.986 56.400 -0.065 0.000 0.801 276 E CB -0.200 29.486 29.700 -0.023 0.000 0.746 276 E HN 0.840 nan 8.360 nan 0.000 0.450 277 E N 1.191 121.381 120.200 -0.016 0.000 2.047 277 E HA -0.214 4.138 4.350 0.004 0.000 0.191 277 E C 1.904 178.508 176.600 0.006 0.000 0.987 277 E CA 1.415 57.825 56.400 0.017 0.000 0.799 277 E CB -0.011 29.720 29.700 0.052 0.000 0.752 277 E HN 0.245 nan 8.360 nan 0.000 0.449 278 E N -0.519 119.684 120.200 0.005 0.000 2.085 278 E HA -0.225 4.127 4.350 0.004 0.000 0.194 278 E C 1.904 178.492 176.600 -0.021 0.000 0.994 278 E CA 1.198 57.611 56.400 0.021 0.000 0.801 278 E CB -0.261 29.467 29.700 0.048 0.000 0.743 278 E HN 0.336 nan 8.360 nan 0.000 0.453 279 A N 0.189 122.959 122.820 -0.083 0.000 1.933 279 A HA -0.150 4.173 4.320 0.004 0.000 0.218 279 A C 2.335 179.917 177.584 -0.003 0.000 1.175 279 A CA 1.777 53.735 52.037 -0.133 0.000 0.628 279 A CB -0.422 18.290 19.000 -0.479 0.000 0.814 279 A HN 0.268 nan 8.150 nan 0.000 0.444 280 S N -0.270 115.397 115.700 -0.055 0.000 2.371 280 S HA -0.026 4.446 4.470 0.004 0.000 0.224 280 S C 1.805 176.380 174.600 -0.042 0.000 1.029 280 S CA 1.232 59.350 58.200 -0.136 0.000 0.978 280 S CB -0.423 62.515 63.200 -0.436 0.000 0.833 280 S HN 0.546 nan 8.310 nan 0.000 0.466 281 I N 2.254 122.825 120.570 0.001 0.000 2.226 281 I HA -0.202 3.971 4.170 0.004 0.000 0.245 281 I C 2.117 178.167 176.117 -0.111 0.000 1.100 281 I CA 0.916 62.179 61.300 -0.061 0.000 1.374 281 I CB -0.444 37.356 38.000 -0.333 0.000 1.057 281 I HN 0.239 nan 8.210 nan 0.000 0.413 282 N N 0.788 119.449 118.700 -0.065 0.000 2.142 282 N HA -0.154 4.588 4.740 0.004 0.000 0.186 282 N C 1.838 177.333 175.510 -0.025 0.000 1.023 282 N CA 1.095 54.141 53.050 -0.006 0.000 0.852 282 N CB -0.435 38.061 38.487 0.014 0.000 0.998 282 N HN 0.203 nan 8.380 nan 0.000 0.424 283 L N 2.009 123.233 121.223 0.002 0.000 2.083 283 L HA -0.078 4.264 4.340 0.004 0.000 0.209 283 L C 1.798 178.702 176.870 0.056 0.000 1.083 283 L CA 1.629 56.487 54.840 0.031 0.000 0.752 283 L CB -0.992 41.144 42.059 0.128 0.000 0.899 283 L HN 0.215 nan 8.230 nan 0.000 0.433 284 N N -0.266 118.471 118.700 0.062 0.000 2.084 284 N HA -0.202 4.541 4.740 0.004 0.000 0.190 284 N C 1.791 177.342 175.510 0.067 0.000 1.030 284 N CA 1.496 54.600 53.050 0.090 0.000 0.849 284 N CB 0.020 38.598 38.487 0.150 0.000 1.012 284 N HN 0.494 nan 8.380 nan 0.000 0.423 285 A N 1.438 124.286 122.820 0.045 0.000 1.940 285 A HA -0.096 4.227 4.320 0.004 0.000 0.219 285 A C 2.319 179.936 177.584 0.055 0.000 1.176 285 A CA 0.909 52.977 52.037 0.052 0.000 0.631 285 A CB -0.617 18.425 19.000 0.071 0.000 0.814 285 A HN 0.380 nan 8.150 nan 0.000 0.446 286 I N -0.046 120.547 120.570 0.039 0.000 2.179 286 I HA -0.259 3.914 4.170 0.004 0.000 0.242 286 I C 2.035 178.214 176.117 0.103 0.000 1.088 286 I CA 1.236 62.568 61.300 0.054 0.000 1.357 286 I CB -0.381 37.616 38.000 -0.004 0.000 1.051 286 I HN 0.362 nan 8.210 nan 0.000 0.409 287 N N 0.819 119.582 118.700 0.106 0.000 2.459 287 N HA -0.110 4.632 4.740 0.004 0.000 0.181 287 N C 1.327 176.886 175.510 0.082 0.000 1.046 287 N CA 0.898 54.014 53.050 0.110 0.000 0.904 287 N CB 0.087 38.640 38.487 0.110 0.000 0.964 287 N HN 0.453 nan 8.380 nan 0.000 0.444 288 K N -0.027 120.415 120.400 0.071 0.000 2.367 288 K HA 0.109 4.431 4.320 0.004 0.000 0.194 288 K C 0.438 177.070 176.600 0.053 0.000 1.027 288 K CA -0.244 56.076 56.287 0.055 0.000 1.075 288 K CB 0.458 32.988 32.500 0.049 0.000 0.845 288 K HN 0.014 nan 8.250 nan 0.000 0.529 289 C N 2.860 122.198 119.300 0.063 0.000 2.633 289 C HA 0.075 4.538 4.460 0.004 0.000 0.415 289 C C -1.096 173.924 174.990 0.049 0.000 1.393 289 C CA -1.578 57.477 59.018 0.060 0.000 1.700 289 C CB 0.340 28.125 27.740 0.077 0.000 2.541 289 C HN 0.307 nan 8.230 nan 0.000 0.603 290 P HA -0.095 nan 4.420 nan 0.000 0.218 290 P C 0.173 177.485 177.300 0.020 0.000 1.146 290 P CA 1.105 64.221 63.100 0.026 0.000 0.813 290 P CB -0.053 31.661 31.700 0.024 0.000 0.778 291 L N -1.050 120.189 121.223 0.028 0.000 2.473 291 L HA 0.039 4.381 4.340 0.004 0.000 0.268 291 L C 0.786 177.651 176.870 -0.008 0.000 1.215 291 L CA -0.943 53.907 54.840 0.017 0.000 0.823 291 L CB -0.210 41.872 42.059 0.039 0.000 1.099 291 L HN -0.097 nan 8.230 nan 0.000 0.483 292 L N 2.685 123.881 121.223 -0.044 0.000 2.410 292 L HA 0.130 4.472 4.340 0.004 0.000 0.273 292 L C -0.408 176.351 176.870 -0.185 0.000 1.152 292 L CA 0.477 55.256 54.840 -0.102 0.000 0.855 292 L CB 0.094 42.082 42.059 -0.117 0.000 1.129 292 L HN 0.430 nan 8.230 nan 0.000 0.463 293 K N 7.007 127.269 120.400 -0.231 0.000 2.572 293 K HA 0.365 4.687 4.320 0.004 0.000 0.244 293 K C -1.910 174.350 176.600 -0.568 0.000 0.965 293 K CA -1.159 54.881 56.287 -0.411 0.000 0.943 293 K CB 1.231 33.715 32.500 -0.026 0.000 1.154 293 K HN 0.449 nan 8.250 nan 0.000 0.447 294 P HA -0.041 nan 4.420 nan 0.000 0.253 294 P C -0.974 175.937 177.300 -0.648 0.000 1.281 294 P CA 0.159 62.776 63.100 -0.805 0.000 0.792 294 P CB 0.137 31.354 31.700 -0.806 0.000 1.193 295 W N -0.793 120.473 121.300 -0.056 0.000 3.031 295 W HA 0.657 5.321 4.660 0.007 0.000 0.337 295 W C -0.656 175.819 176.519 -0.073 0.000 1.187 295 W CA -1.689 55.605 57.345 -0.085 0.000 1.166 295 W CB 0.969 30.360 29.460 -0.115 0.000 1.437 295 W HN -0.222 nan 8.180 nan 0.000 0.551 296 A N 2.234 125.156 122.820 0.169 0.000 2.498 296 A HA 0.511 4.833 4.320 0.004 0.000 0.239 296 A C -0.599 177.039 177.584 0.090 0.000 1.068 296 A CA 0.043 52.126 52.037 0.078 0.000 0.766 296 A CB 0.237 19.221 19.000 -0.026 0.000 1.003 296 A HN 0.630 nan 8.150 nan 0.000 0.497 297 L N 3.171 124.467 121.223 0.121 0.000 2.366 297 L HA 0.430 4.773 4.340 0.004 0.000 0.266 297 L C 0.449 177.420 176.870 0.169 0.000 1.010 297 L CA -0.147 54.798 54.840 0.176 0.000 0.879 297 L CB 1.286 43.545 42.059 0.335 0.000 1.228 297 L HN 0.917 nan 8.230 nan 0.000 0.439 298 T N 1.589 116.181 114.554 0.064 0.000 2.573 298 T HA 0.681 5.033 4.350 0.004 0.000 0.259 298 T C -1.133 173.599 174.700 0.053 0.000 0.886 298 T CA -0.344 61.777 62.100 0.036 0.000 1.110 298 T CB 1.129 69.871 68.868 -0.209 0.000 1.421 298 T HN 0.208 nan 8.240 nan 0.000 0.523 299 F N -0.010 119.805 119.950 -0.224 0.000 2.556 299 F HA 0.847 5.374 4.527 -0.001 0.000 0.327 299 F C -0.057 175.524 175.800 -0.365 0.000 1.059 299 F CA -1.168 56.526 58.000 -0.511 0.000 0.953 299 F CB 1.754 40.016 39.000 -1.229 0.000 1.227 299 F HN 0.364 nan 8.300 nan 0.000 0.478 300 S N 1.910 117.535 115.700 -0.125 0.000 2.386 300 S HA 0.436 4.908 4.470 0.004 0.000 0.152 300 S C -1.909 172.895 174.600 0.339 0.000 1.511 300 S CA -0.389 57.840 58.200 0.050 0.000 1.246 300 S CB -0.578 62.648 63.200 0.042 0.000 1.338 300 S HN 0.514 nan 8.310 nan 0.000 0.409 301 Y N 0.941 121.423 120.300 0.304 0.000 2.387 301 Y HA 0.699 5.254 4.550 0.007 0.000 0.330 301 Y C 1.178 177.172 175.900 0.156 0.000 1.133 301 Y CA -0.774 57.451 58.100 0.209 0.000 1.152 301 Y CB 1.383 39.948 38.460 0.175 0.000 1.215 301 Y HN 0.478 nan 8.280 nan 0.000 0.466 302 G N 1.971 110.930 108.800 0.265 0.000 2.534 302 G HA2 0.027 3.990 3.960 0.004 0.000 0.224 302 G HA3 0.027 3.990 3.960 0.004 0.000 0.224 302 G C 1.339 176.316 174.900 0.129 0.000 1.822 302 G CA -0.159 45.037 45.100 0.160 0.000 0.805 302 G HN 0.387 nan 8.290 nan 0.000 0.649 303 R N 1.064 121.612 120.500 0.080 0.000 2.105 303 R HA -0.029 4.313 4.340 0.004 0.000 0.239 303 R C 2.668 178.992 176.300 0.041 0.000 1.135 303 R CA 1.294 57.427 56.100 0.056 0.000 0.967 303 R CB -1.040 29.273 30.300 0.021 0.000 0.861 303 R HN 0.344 nan 8.270 nan 0.000 0.442 304 A N 0.410 123.223 122.820 -0.011 0.000 2.178 304 A HA -0.039 4.283 4.320 0.004 0.000 0.218 304 A C 2.033 179.640 177.584 0.039 0.000 1.157 304 A CA 0.935 52.915 52.037 -0.094 0.000 0.689 304 A CB -0.190 18.519 19.000 -0.484 0.000 0.787 304 A HN 0.214 nan 8.150 nan 0.000 0.465 305 L N -2.467 118.844 121.223 0.146 0.000 2.672 305 L HA 0.087 4.430 4.340 0.004 0.000 0.236 305 L C 2.110 179.117 176.870 0.229 0.000 1.092 305 L CA 0.326 55.289 54.840 0.204 0.000 0.887 305 L CB 0.147 42.392 42.059 0.309 0.000 1.168 305 L HN 0.370 nan 8.230 nan 0.000 0.502 306 Q N -0.533 119.367 119.800 0.166 0.000 2.317 306 Q HA 0.199 4.541 4.340 0.004 0.000 0.220 306 Q C 2.205 178.303 176.000 0.163 0.000 0.873 306 Q CA 0.545 56.448 55.803 0.167 0.000 0.936 306 Q CB 0.496 29.339 28.738 0.175 0.000 1.105 306 Q HN 0.399 nan 8.270 nan 0.000 0.520 307 A N 1.237 124.126 122.820 0.116 0.000 1.859 307 A HA -0.285 4.038 4.320 0.004 0.000 0.218 307 A C 2.229 179.875 177.584 0.102 0.000 1.209 307 A CA 2.329 54.420 52.037 0.091 0.000 0.639 307 A CB -0.842 18.192 19.000 0.058 0.000 0.835 307 A HN 0.275 nan 8.150 nan 0.000 0.450 308 S N -0.493 115.267 115.700 0.101 0.000 2.383 308 S HA 0.040 4.513 4.470 0.004 0.000 0.227 308 S C 2.282 176.965 174.600 0.138 0.000 1.026 308 S CA 1.132 59.393 58.200 0.102 0.000 0.981 308 S CB -0.487 62.764 63.200 0.085 0.000 0.818 308 S HN 0.834 nan 8.310 nan 0.000 0.472 309 A N 1.920 124.842 122.820 0.170 0.000 1.877 309 A HA -0.004 4.318 4.320 0.004 0.000 0.216 309 A C 2.070 179.823 177.584 0.282 0.000 1.186 309 A CA 1.037 53.198 52.037 0.206 0.000 0.620 309 A CB -0.756 18.359 19.000 0.191 0.000 0.822 309 A HN 0.430 nan 8.150 nan 0.000 0.443 310 L N -0.060 121.334 121.223 0.285 0.000 2.042 310 L HA -0.179 4.164 4.340 0.004 0.000 0.210 310 L C 2.254 179.259 176.870 0.225 0.000 1.076 310 L CA 2.685 57.699 54.840 0.290 0.000 0.749 310 L CB -0.811 41.334 42.059 0.143 0.000 0.893 310 L HN 0.572 nan 8.230 nan 0.000 0.432 311 K N -0.482 120.009 120.400 0.152 0.000 2.031 311 K HA -0.100 4.222 4.320 0.004 0.000 0.205 311 K C 2.017 178.688 176.600 0.119 0.000 1.049 311 K CA 1.179 57.525 56.287 0.097 0.000 0.939 311 K CB -0.010 32.533 32.500 0.071 0.000 0.717 311 K HN 0.341 nan 8.250 nan 0.000 0.438 312 A N 0.576 123.492 122.820 0.160 0.000 1.972 312 A HA -0.183 4.139 4.320 0.004 0.000 0.219 312 A C 1.830 179.557 177.584 0.238 0.000 1.169 312 A CA 1.356 53.492 52.037 0.165 0.000 0.635 312 A CB -0.844 18.252 19.000 0.160 0.000 0.810 312 A HN 0.721 nan 8.150 nan 0.000 0.446 313 W N 0.037 121.388 121.300 0.084 0.000 2.413 313 W HA 0.178 4.823 4.660 -0.025 0.000 0.315 313 W C 1.645 178.207 176.519 0.072 0.000 1.186 313 W CA 1.804 59.213 57.345 0.106 0.000 1.326 313 W CB -0.728 28.825 29.460 0.155 0.000 1.153 313 W HN 0.716 nan 8.180 nan 0.000 0.489 314 G N -0.176 108.545 108.800 -0.132 0.000 2.187 314 G HA2 -0.120 3.842 3.960 0.004 0.000 0.261 314 G HA3 -0.120 3.842 3.960 0.004 0.000 0.261 314 G C 1.334 175.801 174.900 -0.723 0.000 1.000 314 G CA 1.285 46.180 45.100 -0.341 0.000 0.718 314 G HN 1.602 nan 8.290 nan 0.000 0.519 315 G N -1.548 106.237 108.800 -1.691 0.000 2.179 315 G HA2 -0.258 3.705 3.960 0.004 0.000 0.260 315 G HA3 -0.258 3.705 3.960 0.004 0.000 0.260 315 G C 0.387 174.785 174.900 -0.837 0.000 0.977 315 G CA 0.965 45.029 45.100 -1.726 0.000 0.641 315 G HN 1.076 nan 8.290 nan 0.000 0.533 316 K N 1.036 121.104 120.400 -0.553 0.000 2.267 316 K HA 0.375 4.697 4.320 0.004 0.000 0.282 316 K C 1.262 177.995 176.600 0.222 0.000 1.078 316 K CA -0.413 55.811 56.287 -0.105 0.000 0.903 316 K CB 1.302 33.770 32.500 -0.053 0.000 1.111 316 K HN 0.360 nan 8.250 nan 0.000 0.475 317 K N 1.576 122.098 120.400 0.202 0.000 2.286 317 K HA -0.235 4.087 4.320 0.004 0.000 0.203 317 K C 1.470 178.253 176.600 0.304 0.000 1.045 317 K CA 1.780 58.243 56.287 0.294 0.000 0.935 317 K CB 0.169 32.676 32.500 0.011 0.000 0.737 317 K HN 0.654 nan 8.250 nan 0.000 0.460 318 E N 0.647 120.963 120.200 0.194 0.000 2.274 318 E HA -0.117 4.236 4.350 0.004 0.000 0.194 318 E C 0.797 177.506 176.600 0.182 0.000 0.996 318 E CA 0.743 57.236 56.400 0.154 0.000 0.840 318 E CB -0.054 29.702 29.700 0.093 0.000 0.772 318 E HN 0.213 nan 8.360 nan 0.000 0.491 319 N N 0.932 119.784 118.700 0.254 0.000 2.295 319 N HA 0.036 4.779 4.740 0.004 0.000 0.221 319 N C 1.185 176.876 175.510 0.301 0.000 1.129 319 N CA -0.034 53.170 53.050 0.258 0.000 0.836 319 N CB 0.553 39.197 38.487 0.261 0.000 1.040 319 N HN 0.188 nan 8.380 nan 0.000 0.494 320 L N 1.585 122.978 121.223 0.282 0.000 1.956 320 L HA -0.184 4.158 4.340 0.004 0.000 0.216 320 L C 2.007 178.934 176.870 0.096 0.000 1.073 320 L CA 1.958 56.903 54.840 0.174 0.000 0.762 320 L CB -0.367 41.789 42.059 0.162 0.000 0.889 320 L HN -0.074 nan 8.230 nan 0.000 0.433 321 K N -0.180 120.275 120.400 0.093 0.000 2.044 321 K HA -0.194 4.128 4.320 0.004 0.000 0.210 321 K C 2.073 178.720 176.600 0.079 0.000 1.049 321 K CA 1.632 57.960 56.287 0.069 0.000 0.927 321 K CB -0.861 31.678 32.500 0.065 0.000 0.713 321 K HN 0.557 nan 8.250 nan 0.000 0.443 322 A N 1.494 124.375 122.820 0.101 0.000 1.883 322 A HA -0.159 4.164 4.320 0.004 0.000 0.217 322 A C 2.461 180.115 177.584 0.117 0.000 1.186 322 A CA 2.381 54.480 52.037 0.104 0.000 0.624 322 A CB -0.713 18.356 19.000 0.116 0.000 0.822 322 A HN 0.357 nan 8.150 nan 0.000 0.444 323 A N -0.808 122.101 122.820 0.148 0.000 1.877 323 A HA -0.219 4.104 4.320 0.004 0.000 0.216 323 A C 2.126 179.778 177.584 0.113 0.000 1.186 323 A CA 1.672 53.803 52.037 0.158 0.000 0.620 323 A CB -0.671 18.450 19.000 0.201 0.000 0.822 323 A HN 0.659 nan 8.150 nan 0.000 0.443 324 Q N -1.106 118.735 119.800 0.068 0.000 2.135 324 Q HA -0.236 4.106 4.340 0.004 0.000 0.204 324 Q C 2.048 178.118 176.000 0.117 0.000 0.981 324 Q CA 1.560 57.414 55.803 0.084 0.000 0.856 324 Q CB -0.164 28.593 28.738 0.033 0.000 0.902 324 Q HN 0.714 nan 8.270 nan 0.000 0.425 325 E N 0.995 121.244 120.200 0.082 0.000 2.110 325 E HA -0.190 4.163 4.350 0.004 0.000 0.193 325 E C 1.706 178.340 176.600 0.058 0.000 0.988 325 E CA 1.104 57.538 56.400 0.057 0.000 0.804 325 E CB 0.108 29.840 29.700 0.052 0.000 0.745 325 E HN 0.222 nan 8.360 nan 0.000 0.458 326 E N -0.630 119.624 120.200 0.089 0.000 2.106 326 E HA -0.179 4.174 4.350 0.004 0.000 0.192 326 E C 1.917 178.578 176.600 0.102 0.000 0.984 326 E CA 0.898 57.351 56.400 0.089 0.000 0.806 326 E CB -0.525 29.241 29.700 0.111 0.000 0.750 326 E HN 0.435 nan 8.360 nan 0.000 0.458 327 Y N 1.675 121.978 120.300 0.005 0.000 2.163 327 Y HA -0.183 4.370 4.550 0.006 0.000 0.288 327 Y C 2.229 178.116 175.900 -0.022 0.000 1.136 327 Y CA 1.029 59.120 58.100 -0.013 0.000 1.147 327 Y CB -0.536 37.899 38.460 -0.041 0.000 0.987 327 Y HN -0.209 nan 8.280 nan 0.000 0.509 328 V N 1.280 121.045 119.914 -0.248 0.000 2.392 328 V HA -0.351 3.771 4.120 0.004 0.000 0.249 328 V C 2.302 178.259 176.094 -0.228 0.000 1.059 328 V CA 2.409 64.516 62.300 -0.321 0.000 1.051 328 V CB -0.695 31.054 31.823 -0.123 0.000 0.658 328 V HN 0.369 nan 8.190 nan 0.000 0.455 329 K N -0.385 119.942 120.400 -0.121 0.000 2.057 329 K HA -0.147 4.176 4.320 0.004 0.000 0.207 329 K C 2.407 178.936 176.600 -0.117 0.000 1.049 329 K CA 1.146 57.387 56.287 -0.078 0.000 0.931 329 K CB -0.232 32.257 32.500 -0.020 0.000 0.714 329 K HN 0.270 nan 8.250 nan 0.000 0.440 330 R N 0.452 120.870 120.500 -0.138 0.000 2.115 330 R HA 0.025 4.367 4.340 0.004 0.000 0.226 330 R C 2.193 178.322 176.300 -0.284 0.000 1.100 330 R CA 1.218 57.217 56.100 -0.170 0.000 0.980 330 R CB -0.890 29.361 30.300 -0.081 0.000 0.875 330 R HN 0.230 nan 8.270 nan 0.000 0.445 331 A N 1.128 123.737 122.820 -0.351 0.000 1.898 331 A HA -0.070 4.252 4.320 0.004 0.000 0.216 331 A C 2.342 179.772 177.584 -0.256 0.000 1.181 331 A CA 1.022 52.843 52.037 -0.361 0.000 0.620 331 A CB -0.523 18.181 19.000 -0.493 0.000 0.819 331 A HN 0.184 nan 8.150 nan 0.000 0.442 332 L N -0.840 120.261 121.223 -0.203 0.000 2.056 332 L HA -0.175 4.167 4.340 0.004 0.000 0.207 332 L C 3.108 179.901 176.870 -0.129 0.000 1.078 332 L CA 0.986 55.755 54.840 -0.118 0.000 0.749 332 L CB -0.563 41.453 42.059 -0.072 0.000 0.901 332 L HN 0.442 nan 8.230 nan 0.000 0.433 333 A N 0.305 123.000 122.820 -0.208 0.000 1.877 333 A HA -0.208 4.115 4.320 0.004 0.000 0.216 333 A C 2.056 179.309 177.584 -0.552 0.000 1.186 333 A CA 1.878 53.675 52.037 -0.400 0.000 0.620 333 A CB -0.563 18.106 19.000 -0.553 0.000 0.822 333 A HN 0.443 nan 8.150 nan 0.000 0.443 334 N N -0.231 118.146 118.700 -0.538 0.000 2.331 334 N HA -0.097 4.646 4.740 0.004 0.000 0.180 334 N C 1.952 177.305 175.510 -0.262 0.000 1.019 334 N CA 1.285 53.961 53.050 -0.623 0.000 0.881 334 N CB -0.253 37.427 38.487 -1.344 0.000 0.972 334 N HN 0.496 nan 8.380 nan 0.000 0.435 335 S N 0.877 116.507 115.700 -0.117 0.000 2.383 335 S HA 0.058 4.531 4.470 0.004 0.000 0.227 335 S C 1.969 176.606 174.600 0.062 0.000 1.026 335 S CA 0.541 58.797 58.200 0.094 0.000 0.981 335 S CB -0.046 63.186 63.200 0.055 0.000 0.818 335 S HN 0.206 nan 8.310 nan 0.000 0.472 336 L N 0.815 122.050 121.223 0.019 0.000 2.156 336 L HA 0.069 4.412 4.340 0.004 0.000 0.208 336 L C 2.925 179.854 176.870 0.098 0.000 1.095 336 L CA 0.967 55.854 54.840 0.078 0.000 0.770 336 L CB -0.655 41.493 42.059 0.148 0.000 0.914 336 L HN 0.390 nan 8.230 nan 0.000 0.439 337 A N 0.192 123.031 122.820 0.031 0.000 1.898 337 A HA -0.239 4.084 4.320 0.004 0.000 0.216 337 A C 2.291 179.932 177.584 0.095 0.000 1.181 337 A CA 1.547 53.617 52.037 0.055 0.000 0.620 337 A CB -1.076 17.868 19.000 -0.093 0.000 0.819 337 A HN 0.694 nan 8.150 nan 0.000 0.442 338 C N -1.408 117.965 119.300 0.123 0.000 2.525 338 C HA 0.264 4.727 4.460 0.004 0.000 0.279 338 C C 1.501 176.557 174.990 0.109 0.000 1.437 338 C CA 0.424 59.533 59.018 0.153 0.000 1.704 338 C CB -1.718 26.144 27.740 0.204 0.000 1.672 338 C HN 0.615 nan 8.230 nan 0.000 0.582 339 Q N -0.030 119.826 119.800 0.095 0.000 2.164 339 Q HA 0.268 4.610 4.340 0.004 0.000 0.226 339 Q C 1.429 177.473 176.000 0.073 0.000 0.813 339 Q CA 0.455 56.303 55.803 0.075 0.000 0.978 339 Q CB 0.890 29.666 28.738 0.064 0.000 1.149 339 Q HN 0.716 nan 8.270 nan 0.000 0.489 340 G N 2.336 111.188 108.800 0.087 0.000 2.176 340 G HA2 -0.303 3.660 3.960 0.004 0.000 0.252 340 G HA3 -0.303 3.660 3.960 0.004 0.000 0.252 340 G C 0.330 175.275 174.900 0.074 0.000 1.024 340 G CA 0.581 45.730 45.100 0.081 0.000 0.755 340 G HN 0.261 nan 8.290 nan 0.000 0.507 341 K N -0.880 119.575 120.400 0.092 0.000 2.564 341 K HA 0.253 4.576 4.320 0.004 0.000 0.205 341 K C -0.109 176.558 176.600 0.112 0.000 1.053 341 K CA -0.612 55.721 56.287 0.077 0.000 1.072 341 K CB 0.839 33.377 32.500 0.062 0.000 0.822 341 K HN 0.350 nan 8.250 nan 0.000 0.497 342 Y N 1.351 121.646 120.300 -0.007 0.000 2.326 342 Y HA 0.237 4.791 4.550 0.008 0.000 0.337 342 Y C -0.693 175.192 175.900 -0.026 0.000 1.023 342 Y CA -0.134 57.954 58.100 -0.020 0.000 1.143 342 Y CB 1.264 39.707 38.460 -0.028 0.000 1.183 342 Y HN -0.152 nan 8.280 nan 0.000 0.485 343 T N 8.939 123.088 114.554 -0.676 0.000 2.985 343 T HA 0.265 4.617 4.350 0.004 0.000 0.315 343 T C -1.938 172.341 174.700 -0.702 0.000 1.001 343 T CA -0.884 60.871 62.100 -0.576 0.000 1.016 343 T CB 1.412 70.128 68.868 -0.253 0.000 0.993 343 T HN 0.483 nan 8.240 nan 0.000 0.454 344 P HA -0.036 nan 4.420 nan 0.000 0.211 344 P C 0.187 177.364 177.300 -0.206 0.000 0.969 344 P CA 0.493 63.342 63.100 -0.419 0.000 0.938 344 P CB 0.008 31.573 31.700 -0.224 0.000 0.603 345 S N -0.899 114.726 115.700 -0.126 0.000 3.356 345 S HA 0.026 4.498 4.470 0.004 0.000 0.376 345 S C 0.319 174.887 174.600 -0.053 0.000 0.924 345 S CA 0.602 58.757 58.200 -0.076 0.000 1.316 345 S CB -1.796 61.356 63.200 -0.081 0.000 0.922 345 S HN 0.885 nan 8.310 nan 0.000 0.553 346 G N 0.809 109.591 108.800 -0.031 0.000 2.529 346 G HA2 0.536 4.499 3.960 0.004 0.000 0.238 346 G HA3 0.536 4.499 3.960 0.004 0.000 0.238 346 G C -1.362 173.540 174.900 0.004 0.000 1.207 346 G CA -0.402 44.690 45.100 -0.012 0.000 0.928 346 G HN 0.508 nan 8.290 nan 0.000 0.495 347 Q N -0.075 119.732 119.800 0.013 0.000 2.571 347 Q HA 0.675 5.017 4.340 0.004 0.000 0.222 347 Q C -0.396 175.621 176.000 0.030 0.000 1.167 347 Q CA -0.521 55.294 55.803 0.020 0.000 0.966 347 Q CB 1.234 29.983 28.738 0.019 0.000 1.274 347 Q HN 0.759 nan 8.270 nan 0.000 0.552 348 A N 2.170 125.009 122.820 0.033 0.000 2.285 348 A HA 0.680 5.002 4.320 0.004 0.000 0.310 348 A C 0.586 178.191 177.584 0.036 0.000 1.266 348 A CA -0.363 51.699 52.037 0.042 0.000 0.832 348 A CB 0.834 19.867 19.000 0.055 0.000 1.163 348 A HN 0.761 nan 8.150 nan 0.000 0.499 349 G N 0.791 109.613 108.800 0.037 0.000 2.707 349 G HA2 0.362 4.325 3.960 0.004 0.000 0.231 349 G HA3 0.362 4.325 3.960 0.004 0.000 0.231 349 G C 1.159 176.079 174.900 0.033 0.000 1.246 349 G CA 0.156 45.277 45.100 0.035 0.000 0.852 349 G HN 1.564 nan 8.290 nan 0.000 0.584 350 A N 1.202 124.040 122.820 0.030 0.000 2.067 350 A HA 0.202 4.524 4.320 0.004 0.000 0.219 350 A C 2.676 180.279 177.584 0.031 0.000 1.158 350 A CA 2.146 54.200 52.037 0.028 0.000 0.661 350 A CB -0.442 18.573 19.000 0.025 0.000 0.801 350 A HN 1.386 nan 8.150 nan 0.000 0.452 351 A N -0.225 122.616 122.820 0.035 0.000 1.969 351 A HA 0.248 4.570 4.320 0.004 0.000 0.218 351 A C 2.287 179.893 177.584 0.037 0.000 1.169 351 A CA 1.564 53.624 52.037 0.038 0.000 0.635 351 A CB -0.658 18.369 19.000 0.045 0.000 0.810 351 A HN 0.999 nan 8.150 nan 0.000 0.445 352 A N -1.225 121.617 122.820 0.036 0.000 2.206 352 A HA 0.146 4.468 4.320 0.004 0.000 0.211 352 A C 2.083 179.684 177.584 0.028 0.000 1.158 352 A CA 1.513 53.568 52.037 0.031 0.000 0.761 352 A CB -0.371 18.649 19.000 0.033 0.000 0.801 352 A HN 0.483 nan 8.150 nan 0.000 0.473 353 S N -0.625 115.094 115.700 0.032 0.000 2.523 353 S HA 0.129 4.602 4.470 0.004 0.000 0.217 353 S C 0.284 174.904 174.600 0.035 0.000 0.996 353 S CA -0.383 57.837 58.200 0.033 0.000 0.921 353 S CB -0.091 63.129 63.200 0.032 0.000 0.829 353 S HN 0.619 nan 8.310 nan 0.000 0.495 354 E N 2.114 122.336 120.200 0.036 0.000 2.338 354 E HA 0.172 4.524 4.350 0.004 0.000 0.272 354 E C -0.393 176.240 176.600 0.054 0.000 1.029 354 E CA -0.206 56.220 56.400 0.043 0.000 0.872 354 E CB 1.118 30.842 29.700 0.040 0.000 1.015 354 E HN 0.197 nan 8.360 nan 0.000 0.417 355 S N 3.052 118.796 115.700 0.074 0.000 2.525 355 S HA 0.023 4.495 4.470 0.004 0.000 0.285 355 S C 0.583 175.252 174.600 0.115 0.000 1.283 355 S CA -0.339 57.929 58.200 0.113 0.000 1.072 355 S CB 0.147 63.449 63.200 0.170 0.000 0.867 355 S HN 0.457 nan 8.310 nan 0.000 0.492 356 L N 5.454 126.742 121.223 0.108 0.000 2.791 356 L HA 0.358 4.701 4.340 0.004 0.000 0.239 356 L C 0.233 177.150 176.870 0.078 0.000 1.203 356 L CA -0.361 54.520 54.840 0.069 0.000 1.002 356 L CB -0.322 41.755 42.059 0.029 0.000 1.295 356 L HN 0.623 nan 8.230 nan 0.000 0.504 357 F N 1.949 121.887 119.950 -0.020 0.000 2.443 357 F HA 0.455 4.992 4.527 0.018 0.000 0.353 357 F C 0.005 175.725 175.800 -0.132 0.000 1.101 357 F CA -0.154 57.789 58.000 -0.095 0.000 1.226 357 F CB 0.564 39.456 39.000 -0.181 0.000 1.140 357 F HN -0.164 nan 8.300 nan 0.000 0.557 358 I N 5.037 124.950 120.570 -1.095 0.000 2.512 358 I HA 0.158 4.330 4.170 0.004 0.000 0.287 358 I C -0.416 174.996 176.117 -1.175 0.000 1.069 358 I CA -0.734 60.075 61.300 -0.818 0.000 1.056 358 I CB 1.902 39.660 38.000 -0.403 0.000 1.229 358 I HN 0.471 nan 8.210 nan 0.000 0.429 359 S N 4.532 119.710 115.700 -0.869 0.000 2.552 359 S HA -0.006 4.466 4.470 0.004 0.000 0.289 359 S C 0.384 174.527 174.600 -0.761 0.000 1.304 359 S CA -0.180 57.639 58.200 -0.635 0.000 1.063 359 S CB 0.133 63.172 63.200 -0.269 0.000 0.848 359 S HN 0.604 nan 8.310 nan 0.000 0.499 360 N N 3.148 121.571 118.700 -0.461 0.000 2.427 360 N HA -0.033 4.709 4.740 0.004 0.000 0.269 360 N C -0.302 175.017 175.510 -0.318 0.000 1.235 360 N CA 0.257 53.097 53.050 -0.350 0.000 0.934 360 N CB 0.125 38.517 38.487 -0.157 0.000 1.121 360 N HN 0.564 nan 8.380 nan 0.000 0.480 361 H N 0.000 119.027 119.070 -0.072 0.000 2.539 361 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 361 H CA 0.000 56.018 56.048 -0.050 0.000 1.023 361 H CB 0.000 29.728 29.762 -0.056 0.000 1.292 361 H HN 0.000 nan 8.280 nan 0.000 0.496