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 1wxf_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLQQQIIKAL GAKPQINAEE EIRRSVDFLK SYLQTYPFIK SLVLGISGGQ DATA SEQUENCE DSTLAGKLCQ MAINELRLET GNESLQFIAV RLPYGVXXXE QDCQDAIAFI DATA SEQUENCE QPDRVLTVNI KGAVLASEQA LREAGIELSD FVRGNEKARE RMKAQYSIAG DATA SEQUENCE MTSGVVVGTD HAAEAITGFF TKYGDGGTDI NPLYRLNKRQ GKQLLAALAC DATA SEQUENCE PEHLYKXXXX XXXXXXXXXX XXEVALGVTY DNIDDYLEGK NVPQQVARTI DATA SEQUENCE ENWYLKTEHK RRPPITVFDD FWKK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.689 174.700 -0.018 0.000 1.109 2 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 2 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 3 L N 2.294 123.515 121.223 -0.003 0.000 2.017 3 L HA -0.032 4.306 4.340 -0.003 0.000 0.208 3 L C 2.307 179.167 176.870 -0.016 0.000 1.073 3 L CA 2.773 57.617 54.840 0.007 0.000 0.745 3 L CB -1.033 41.048 42.059 0.037 0.000 0.894 3 L HN 1.005 nan 8.230 nan 0.000 0.432 4 Q N -0.348 119.438 119.800 -0.025 0.000 2.061 4 Q HA -0.286 4.052 4.340 -0.003 0.000 0.204 4 Q C 2.074 177.971 176.000 -0.171 0.000 0.984 4 Q CA 2.224 57.944 55.803 -0.138 0.000 0.846 4 Q CB -0.118 28.378 28.738 -0.402 0.000 0.902 4 Q HN 0.620 nan 8.270 nan 0.000 0.421 5 Q N -0.166 119.557 119.800 -0.130 0.000 2.224 5 Q HA -0.200 4.138 4.340 -0.003 0.000 0.203 5 Q C 2.009 177.968 176.000 -0.068 0.000 0.970 5 Q CA 1.391 57.134 55.803 -0.101 0.000 0.865 5 Q CB -0.003 28.691 28.738 -0.075 0.000 0.922 5 Q HN 0.498 nan 8.270 nan 0.000 0.445 6 Q N 0.340 120.107 119.800 -0.055 0.000 2.083 6 Q HA -0.164 4.174 4.340 -0.003 0.000 0.198 6 Q C 1.746 177.713 176.000 -0.055 0.000 0.969 6 Q CA 0.910 56.695 55.803 -0.031 0.000 0.838 6 Q CB 0.152 28.886 28.738 -0.006 0.000 0.900 6 Q HN 0.291 nan 8.270 nan 0.000 0.436 7 I N 0.960 121.451 120.570 -0.132 0.000 2.179 7 I HA -0.293 3.875 4.170 -0.003 0.000 0.242 7 I C 2.067 178.130 176.117 -0.089 0.000 1.088 7 I CA 0.882 62.046 61.300 -0.228 0.000 1.357 7 I CB -0.477 37.320 38.000 -0.338 0.000 1.051 7 I HN 0.303 nan 8.210 nan 0.000 0.409 8 I N 0.584 121.111 120.570 -0.073 0.000 2.151 8 I HA -0.349 3.819 4.170 -0.003 0.000 0.243 8 I C 2.458 178.554 176.117 -0.035 0.000 1.080 8 I CA 1.641 62.907 61.300 -0.056 0.000 1.339 8 I CB -1.373 36.578 38.000 -0.082 0.000 1.039 8 I HN 0.370 nan 8.210 nan 0.000 0.409 9 K N 1.081 121.466 120.400 -0.026 0.000 2.057 9 K HA -0.127 4.191 4.320 -0.003 0.000 0.206 9 K C 2.187 178.804 176.600 0.027 0.000 1.050 9 K CA 1.486 57.771 56.287 -0.003 0.000 0.935 9 K CB 0.008 32.508 32.500 0.000 0.000 0.715 9 K HN 0.236 nan 8.250 nan 0.000 0.439 10 A N 1.225 124.073 122.820 0.046 0.000 1.933 10 A HA -0.075 4.243 4.320 -0.003 0.000 0.218 10 A C 1.937 179.599 177.584 0.130 0.000 1.175 10 A CA 1.137 53.237 52.037 0.104 0.000 0.628 10 A CB -0.340 18.757 19.000 0.160 0.000 0.814 10 A HN 0.345 nan 8.150 nan 0.000 0.444 11 L N -1.383 119.875 121.223 0.058 0.000 2.592 11 L HA 0.216 4.554 4.340 -0.003 0.000 0.227 11 L C 1.577 178.360 176.870 -0.144 0.000 1.127 11 L CA 0.415 55.223 54.840 -0.054 0.000 0.884 11 L CB -0.292 41.712 42.059 -0.093 0.000 1.065 11 L HN 0.549 nan 8.230 nan 0.000 0.457 12 G N 1.127 109.904 108.800 -0.038 0.000 2.225 12 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.267 12 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.267 12 G C 0.414 175.271 174.900 -0.072 0.000 1.024 12 G CA 0.273 45.350 45.100 -0.038 0.000 0.784 12 G HN 0.512 nan 8.290 nan 0.000 0.507 13 A N -0.631 122.143 122.820 -0.076 0.000 2.371 13 A HA 0.715 5.033 4.320 -0.003 0.000 0.257 13 A C 0.545 178.100 177.584 -0.050 0.000 1.089 13 A CA 0.368 52.365 52.037 -0.067 0.000 0.794 13 A CB 0.603 19.572 19.000 -0.051 0.000 1.029 13 A HN 0.462 nan 8.150 nan 0.000 0.488 14 K N 1.689 122.062 120.400 -0.045 0.000 2.328 14 K HA 0.422 4.740 4.320 -0.003 0.000 0.246 14 K C -2.166 174.413 176.600 -0.035 0.000 0.955 14 K CA -1.764 54.499 56.287 -0.039 0.000 0.817 14 K CB 1.957 34.436 32.500 -0.036 0.000 1.208 14 K HN 0.289 nan 8.250 nan 0.000 0.432 15 P HA -0.189 nan 4.420 nan 0.000 0.217 15 P C -0.732 176.553 177.300 -0.025 0.000 1.150 15 P CA 1.177 64.259 63.100 -0.030 0.000 0.832 15 P CB 0.288 31.969 31.700 -0.032 0.000 0.787 16 Q N -0.637 119.147 119.800 -0.026 0.000 2.435 16 Q HA 0.591 4.929 4.340 -0.003 0.000 0.282 16 Q C -1.349 174.634 176.000 -0.028 0.000 1.020 16 Q CA -1.155 54.633 55.803 -0.025 0.000 0.820 16 Q CB 1.796 30.522 28.738 -0.021 0.000 1.436 16 Q HN -0.078 nan 8.270 nan 0.000 0.395 17 I N -1.544 119.008 120.570 -0.030 0.000 3.074 17 I HA 0.600 4.768 4.170 -0.003 0.000 0.310 17 I C -1.285 174.814 176.117 -0.029 0.000 1.153 17 I CA -1.066 60.216 61.300 -0.031 0.000 0.993 17 I CB 2.060 40.037 38.000 -0.038 0.000 1.237 17 I HN 0.713 nan 8.210 nan 0.000 0.443 18 N N 2.470 121.154 118.700 -0.026 0.000 2.439 18 N HA 0.621 5.359 4.740 -0.003 0.000 0.249 18 N C 0.776 176.270 175.510 -0.027 0.000 1.003 18 N CA 0.175 53.211 53.050 -0.023 0.000 0.942 18 N CB 1.739 40.215 38.487 -0.018 0.000 1.115 18 N HN 0.922 nan 8.380 nan 0.000 0.505 19 A N 3.982 126.783 122.820 -0.030 0.000 1.869 19 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 19 A C 1.831 179.398 177.584 -0.027 0.000 1.203 19 A CA 1.465 53.480 52.037 -0.036 0.000 0.638 19 A CB -0.639 18.337 19.000 -0.040 0.000 0.831 19 A HN 0.783 nan 8.150 nan 0.000 0.450 20 E N -0.617 119.571 120.200 -0.019 0.000 2.097 20 E HA -0.244 4.104 4.350 -0.003 0.000 0.196 20 E C 1.995 178.588 176.600 -0.012 0.000 1.000 20 E CA 1.522 57.914 56.400 -0.014 0.000 0.804 20 E CB -0.430 29.264 29.700 -0.010 0.000 0.740 20 E HN 0.882 nan 8.360 nan 0.000 0.454 21 E N 0.492 120.684 120.200 -0.013 0.000 2.072 21 E HA -0.180 4.168 4.350 -0.003 0.000 0.191 21 E C 1.729 178.322 176.600 -0.012 0.000 0.985 21 E CA 0.852 57.246 56.400 -0.011 0.000 0.801 21 E CB 0.217 29.909 29.700 -0.012 0.000 0.750 21 E HN 0.063 nan 8.360 nan 0.000 0.452 22 E N 0.608 120.797 120.200 -0.019 0.000 2.152 22 E HA -0.132 4.216 4.350 -0.003 0.000 0.192 22 E C 2.163 178.755 176.600 -0.013 0.000 0.983 22 E CA 0.405 56.792 56.400 -0.021 0.000 0.818 22 E CB -0.070 29.611 29.700 -0.032 0.000 0.758 22 E HN 0.390 nan 8.360 nan 0.000 0.467 23 I N 0.825 121.386 120.570 -0.016 0.000 2.179 23 I HA -0.246 3.922 4.170 -0.003 0.000 0.242 23 I C 2.478 178.594 176.117 -0.001 0.000 1.088 23 I CA 1.027 62.319 61.300 -0.012 0.000 1.357 23 I CB -0.770 37.221 38.000 -0.015 0.000 1.051 23 I HN 0.057 nan 8.210 nan 0.000 0.409 24 R N 1.055 121.555 120.500 0.001 0.000 2.073 24 R HA -0.162 4.176 4.340 -0.003 0.000 0.234 24 R C 2.455 178.772 176.300 0.027 0.000 1.134 24 R CA 1.526 57.631 56.100 0.009 0.000 0.952 24 R CB -0.553 29.750 30.300 0.005 0.000 0.850 24 R HN 0.208 nan 8.270 nan 0.000 0.433 25 R N -0.503 120.011 120.500 0.023 0.000 2.091 25 R HA -0.106 4.232 4.340 -0.003 0.000 0.238 25 R C 2.043 178.394 176.300 0.085 0.000 1.136 25 R CA 2.048 58.169 56.100 0.036 0.000 0.959 25 R CB -0.276 30.024 30.300 0.001 0.000 0.856 25 R HN 0.214 nan 8.270 nan 0.000 0.437 26 S N -0.279 115.466 115.700 0.076 0.000 2.355 26 S HA -0.090 4.378 4.470 -0.003 0.000 0.222 26 S C 1.911 176.601 174.600 0.151 0.000 1.031 26 S CA 1.281 59.565 58.200 0.141 0.000 0.993 26 S CB -0.058 63.188 63.200 0.076 0.000 0.859 26 S HN 0.158 nan 8.310 nan 0.000 0.453 27 V N 2.271 122.225 119.914 0.066 0.000 2.295 27 V HA -0.164 3.954 4.120 -0.003 0.000 0.246 27 V C 2.050 178.170 176.094 0.043 0.000 1.049 27 V CA 1.806 64.121 62.300 0.025 0.000 1.024 27 V CB -0.675 31.145 31.823 -0.005 0.000 0.648 27 V HN 0.347 nan 8.190 nan 0.000 0.447 28 D N -0.574 119.868 120.400 0.069 0.000 2.178 28 D HA -0.150 4.488 4.640 -0.003 0.000 0.201 28 D C 1.820 178.199 176.300 0.132 0.000 0.980 28 D CA 1.011 55.056 54.000 0.075 0.000 0.842 28 D CB -0.265 40.576 40.800 0.069 0.000 0.948 28 D HN 0.439 nan 8.370 nan 0.000 0.472 29 F N 1.516 121.474 119.950 0.013 0.000 2.046 29 F HA -0.149 4.376 4.527 -0.002 0.000 0.297 29 F C 2.014 177.846 175.800 0.053 0.000 1.123 29 F CA 1.256 59.274 58.000 0.030 0.000 1.199 29 F CB -0.736 38.270 39.000 0.010 0.000 0.972 29 F HN -0.108 nan 8.300 nan 0.000 0.474 30 L N 0.301 121.389 121.223 -0.225 0.000 2.012 30 L HA -0.274 4.064 4.340 -0.003 0.000 0.210 30 L C 2.573 179.365 176.870 -0.130 0.000 1.073 30 L CA 1.997 56.653 54.840 -0.308 0.000 0.748 30 L CB -0.825 41.133 42.059 -0.168 0.000 0.891 30 L HN 0.131 nan 8.230 nan 0.000 0.431 31 K N -0.614 119.751 120.400 -0.059 0.000 2.026 31 K HA -0.184 4.134 4.320 -0.003 0.000 0.208 31 K C 2.387 178.972 176.600 -0.026 0.000 1.048 31 K CA 1.668 57.934 56.287 -0.034 0.000 0.929 31 K CB -0.337 32.152 32.500 -0.019 0.000 0.713 31 K HN 0.126 nan 8.250 nan 0.000 0.439 32 S N 0.221 115.921 115.700 0.001 0.000 2.382 32 S HA -0.202 4.266 4.470 -0.003 0.000 0.228 32 S C 1.911 176.513 174.600 0.003 0.000 1.027 32 S CA 1.018 59.227 58.200 0.014 0.000 0.991 32 S CB -0.311 62.935 63.200 0.077 0.000 0.823 32 S HN 0.378 nan 8.310 nan 0.000 0.469 33 Y N 1.860 122.081 120.300 -0.131 0.000 2.145 33 Y HA -0.008 4.540 4.550 -0.003 0.000 0.286 33 Y C 1.963 177.841 175.900 -0.038 0.000 1.145 33 Y CA 1.726 59.771 58.100 -0.093 0.000 1.148 33 Y CB -0.488 37.816 38.460 -0.260 0.000 0.981 33 Y HN 0.237 nan 8.280 nan 0.000 0.507 34 L N -0.213 120.978 121.223 -0.053 0.000 2.083 34 L HA -0.282 4.056 4.340 -0.003 0.000 0.209 34 L C 2.454 179.217 176.870 -0.178 0.000 1.083 34 L CA 1.685 56.450 54.840 -0.125 0.000 0.752 34 L CB -0.617 41.407 42.059 -0.058 0.000 0.899 34 L HN 0.299 nan 8.230 nan 0.000 0.433 35 Q N -0.848 118.865 119.800 -0.145 0.000 2.224 35 Q HA -0.140 4.198 4.340 -0.003 0.000 0.203 35 Q C 2.040 177.905 176.000 -0.225 0.000 0.970 35 Q CA 1.710 57.426 55.803 -0.146 0.000 0.865 35 Q CB 0.026 28.705 28.738 -0.097 0.000 0.922 35 Q HN 0.464 nan 8.270 nan 0.000 0.445 36 T N -0.587 113.765 114.554 -0.338 0.000 3.023 36 T HA -0.066 4.282 4.350 -0.003 0.000 0.266 36 T C -0.354 173.824 174.700 -0.871 0.000 1.093 36 T CA 0.852 62.610 62.100 -0.570 0.000 1.129 36 T CB 0.058 68.518 68.868 -0.681 0.000 0.899 36 T HN 0.175 nan 8.240 nan 0.000 0.491 37 Y N 0.879 120.926 120.300 -0.422 0.000 2.662 37 Y HA 0.300 4.847 4.550 -0.004 0.000 0.358 37 Y C -1.967 173.549 175.900 -0.640 0.000 1.041 37 Y CA -3.055 54.676 58.100 -0.615 0.000 1.184 37 Y CB 1.136 38.999 38.460 -0.994 0.000 1.114 37 Y HN -0.008 nan 8.280 nan 0.000 0.650 38 P HA -0.215 nan 4.420 nan 0.000 0.223 38 P C 1.090 178.362 177.300 -0.047 0.000 1.144 38 P CA 1.360 64.397 63.100 -0.104 0.000 0.783 38 P CB -0.158 31.534 31.700 -0.014 0.000 0.771 39 F N -1.407 118.560 119.950 0.027 0.000 2.661 39 F HA 0.155 4.680 4.527 -0.003 0.000 0.298 39 F C 0.993 176.805 175.800 0.020 0.000 1.137 39 F CA -0.590 57.423 58.000 0.022 0.000 1.454 39 F CB -1.152 37.864 39.000 0.027 0.000 1.103 39 F HN -0.288 nan 8.300 nan 0.000 0.577 40 I N 2.456 122.808 120.570 -0.363 0.000 2.416 40 I HA 0.121 4.289 4.170 -0.003 0.000 0.288 40 I C 0.768 176.835 176.117 -0.083 0.000 1.051 40 I CA -0.132 61.046 61.300 -0.203 0.000 1.375 40 I CB 1.211 39.042 38.000 -0.282 0.000 1.407 40 I HN 0.306 nan 8.210 nan 0.000 0.516 41 K N 3.115 123.503 120.400 -0.021 0.000 2.425 41 K HA 0.142 4.460 4.320 -0.003 0.000 0.201 41 K C 0.109 176.710 176.600 0.003 0.000 1.128 41 K CA 0.143 56.426 56.287 -0.006 0.000 1.000 41 K CB 0.701 33.207 32.500 0.011 0.000 0.961 41 K HN 0.745 nan 8.250 nan 0.000 0.555 42 S N 0.149 115.853 115.700 0.006 0.000 2.579 42 S HA 0.532 5.000 4.470 -0.003 0.000 0.272 42 S C -0.884 173.738 174.600 0.035 0.000 1.141 42 S CA -1.057 57.157 58.200 0.023 0.000 0.843 42 S CB 1.515 64.718 63.200 0.005 0.000 1.122 42 S HN 0.014 nan 8.310 nan 0.000 0.468 43 L N 1.887 123.166 121.223 0.095 0.000 2.296 43 L HA 0.689 5.027 4.340 -0.003 0.000 0.286 43 L C -1.055 175.907 176.870 0.154 0.000 1.023 43 L CA -0.993 53.926 54.840 0.131 0.000 0.812 43 L CB 1.756 43.928 42.059 0.189 0.000 1.223 43 L HN 0.532 nan 8.230 nan 0.000 0.421 44 V N 4.578 124.522 119.914 0.049 0.000 2.459 44 V HA 0.543 4.661 4.120 -0.003 0.000 0.295 44 V C -0.473 175.639 176.094 0.029 0.000 1.029 44 V CA -0.572 61.716 62.300 -0.021 0.000 0.874 44 V CB 2.140 33.903 31.823 -0.100 0.000 0.985 44 V HN 0.486 nan 8.190 nan 0.000 0.438 45 L N 4.065 125.324 121.223 0.060 0.000 2.455 45 L HA 0.907 5.246 4.340 -0.003 0.000 0.264 45 L C 0.230 177.127 176.870 0.046 0.000 0.968 45 L CA 0.031 54.935 54.840 0.107 0.000 0.827 45 L CB 2.123 44.362 42.059 0.300 0.000 1.317 45 L HN 0.697 nan 8.230 nan 0.000 0.407 46 G N 5.115 113.937 108.800 0.036 0.000 2.370 46 G HA2 0.502 4.460 3.960 -0.003 0.000 0.272 46 G HA3 0.502 4.460 3.960 -0.003 0.000 0.272 46 G C -0.604 174.329 174.900 0.055 0.000 1.208 46 G CA -0.388 44.729 45.100 0.028 0.000 0.856 46 G HN 0.449 nan 8.290 nan 0.000 0.500 47 I N 2.745 123.344 120.570 0.048 0.000 2.339 47 I HA 0.178 4.346 4.170 -0.003 0.000 0.290 47 I C 1.137 177.287 176.117 0.055 0.000 0.994 47 I CA -0.440 60.900 61.300 0.066 0.000 1.191 47 I CB 1.459 39.499 38.000 0.067 0.000 1.343 47 I HN 0.601 nan 8.210 nan 0.000 0.458 48 S N 3.016 118.751 115.700 0.059 0.000 2.526 48 S HA 0.256 4.724 4.470 -0.003 0.000 0.220 48 S C 1.269 175.901 174.600 0.053 0.000 1.017 48 S CA 0.377 58.608 58.200 0.052 0.000 0.930 48 S CB 0.807 64.037 63.200 0.050 0.000 0.856 48 S HN 0.991 nan 8.310 nan 0.000 0.497 49 G N 0.568 109.403 108.800 0.058 0.000 2.194 49 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.236 49 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.236 49 G C 0.459 175.384 174.900 0.042 0.000 0.987 49 G CA -0.166 44.966 45.100 0.052 0.000 0.635 49 G HN 1.083 nan 8.290 nan 0.000 0.520 50 G N -0.883 107.944 108.800 0.046 0.000 2.528 50 G HA2 0.507 4.465 3.960 -0.003 0.000 0.289 50 G HA3 0.507 4.465 3.960 -0.003 0.000 0.289 50 G C 0.755 175.677 174.900 0.036 0.000 1.192 50 G CA 0.824 45.947 45.100 0.039 0.000 0.921 50 G HN 0.446 nan 8.290 nan 0.000 0.512 51 Q N -0.537 119.277 119.800 0.023 0.000 2.029 51 Q HA -0.215 4.123 4.340 -0.003 0.000 0.209 51 Q C 1.755 177.758 176.000 0.005 0.000 0.999 51 Q CA 2.410 58.219 55.803 0.009 0.000 0.857 51 Q CB -0.162 28.562 28.738 -0.024 0.000 0.926 51 Q HN 0.631 nan 8.270 nan 0.000 0.415 52 D N 0.092 120.503 120.400 0.018 0.000 2.106 52 D HA -0.170 4.468 4.640 -0.003 0.000 0.191 52 D C 2.137 178.472 176.300 0.058 0.000 0.997 52 D CA 1.990 56.020 54.000 0.050 0.000 0.834 52 D CB -0.553 40.328 40.800 0.134 0.000 0.956 52 D HN 0.441 nan 8.370 nan 0.000 0.448 53 S N -0.397 115.343 115.700 0.066 0.000 2.402 53 S HA -0.100 4.368 4.470 -0.003 0.000 0.229 53 S C 2.041 176.692 174.600 0.085 0.000 1.021 53 S CA 1.342 59.586 58.200 0.075 0.000 0.974 53 S CB -0.635 62.612 63.200 0.079 0.000 0.800 53 S HN 0.129 nan 8.310 nan 0.000 0.484 54 T N 2.835 117.441 114.554 0.087 0.000 2.708 54 T HA 0.034 4.383 4.350 -0.003 0.000 0.266 54 T C 1.672 176.448 174.700 0.127 0.000 1.037 54 T CA 1.399 63.576 62.100 0.128 0.000 1.146 54 T CB -0.566 68.377 68.868 0.125 0.000 0.865 54 T HN 0.331 nan 8.240 nan 0.000 0.435 55 L N 1.536 122.802 121.223 0.073 0.000 2.017 55 L HA 0.124 4.462 4.340 -0.003 0.000 0.208 55 L C 2.577 179.449 176.870 0.005 0.000 1.073 55 L CA 1.963 56.828 54.840 0.042 0.000 0.745 55 L CB -1.146 40.903 42.059 -0.018 0.000 0.894 55 L HN 0.205 nan 8.230 nan 0.000 0.432 56 A N -0.408 122.415 122.820 0.005 0.000 1.902 56 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 56 A C 2.349 179.868 177.584 -0.107 0.000 1.181 56 A CA 1.578 53.600 52.037 -0.026 0.000 0.623 56 A CB -1.636 17.372 19.000 0.014 0.000 0.818 56 A HN 0.544 nan 8.150 nan 0.000 0.443 57 G N -0.207 108.557 108.800 -0.059 0.000 2.446 57 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.217 57 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.217 57 G C 1.646 176.331 174.900 -0.358 0.000 1.168 57 G CA 1.538 46.542 45.100 -0.160 0.000 0.771 57 G HN 0.535 nan 8.290 nan 0.000 0.551 58 K N 0.448 120.737 120.400 -0.184 0.000 2.057 58 K HA 0.061 4.379 4.320 -0.003 0.000 0.207 58 K C 2.491 178.938 176.600 -0.254 0.000 1.049 58 K CA 0.969 57.108 56.287 -0.246 0.000 0.931 58 K CB -0.577 31.825 32.500 -0.164 0.000 0.714 58 K HN 0.358 nan 8.250 nan 0.000 0.440 59 L N -0.231 120.876 121.223 -0.194 0.000 2.131 59 L HA -0.236 4.102 4.340 -0.003 0.000 0.210 59 L C 2.464 179.188 176.870 -0.243 0.000 1.092 59 L CA 1.051 55.792 54.840 -0.165 0.000 0.759 59 L CB -0.524 41.479 42.059 -0.095 0.000 0.903 59 L HN 0.286 nan 8.230 nan 0.000 0.435 60 C N -0.764 118.291 119.300 -0.408 0.000 2.453 60 C HA -0.152 4.306 4.460 -0.003 0.000 0.277 60 C C 2.863 177.543 174.990 -0.516 0.000 1.262 60 C CA 0.582 59.282 59.018 -0.531 0.000 1.718 60 C CB -0.529 26.660 27.740 -0.919 0.000 2.031 60 C HN 0.502 nan 8.230 nan 0.000 0.480 61 Q N 0.621 120.042 119.800 -0.631 0.000 2.124 61 Q HA -0.088 4.250 4.340 -0.003 0.000 0.202 61 Q C 2.069 177.965 176.000 -0.172 0.000 0.977 61 Q CA 1.783 57.406 55.803 -0.300 0.000 0.850 61 Q CB -0.421 28.199 28.738 -0.198 0.000 0.901 61 Q HN 0.641 nan 8.270 nan 0.000 0.429 62 M N -1.087 118.401 119.600 -0.187 0.000 2.117 62 M HA -0.139 4.339 4.480 -0.003 0.000 0.262 62 M C 2.101 178.345 176.300 -0.093 0.000 1.065 62 M CA 1.513 56.740 55.300 -0.122 0.000 1.114 62 M CB -0.362 32.170 32.600 -0.113 0.000 1.361 62 M HN 0.305 nan 8.290 nan 0.000 0.408 63 A N 0.663 123.419 122.820 -0.107 0.000 1.902 63 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 63 A C 2.015 179.564 177.584 -0.058 0.000 1.181 63 A CA 1.280 53.271 52.037 -0.077 0.000 0.623 63 A CB -0.650 18.297 19.000 -0.088 0.000 0.818 63 A HN 0.368 nan 8.150 nan 0.000 0.443 64 I N 0.592 121.126 120.570 -0.060 0.000 2.202 64 I HA -0.226 3.942 4.170 -0.003 0.000 0.242 64 I C 2.057 178.162 176.117 -0.020 0.000 1.091 64 I CA 1.448 62.734 61.300 -0.022 0.000 1.368 64 I CB -1.955 36.056 38.000 0.018 0.000 1.058 64 I HN 0.452 nan 8.210 nan 0.000 0.410 65 N N 0.652 119.335 118.700 -0.029 0.000 2.069 65 N HA -0.222 4.516 4.740 -0.003 0.000 0.191 65 N C 1.683 177.179 175.510 -0.024 0.000 1.031 65 N CA 1.358 54.393 53.050 -0.025 0.000 0.852 65 N CB -0.071 38.395 38.487 -0.035 0.000 1.018 65 N HN 0.465 nan 8.380 nan 0.000 0.423 66 E N 0.499 120.681 120.200 -0.030 0.000 2.072 66 E HA -0.131 4.217 4.350 -0.003 0.000 0.191 66 E C 1.878 178.466 176.600 -0.021 0.000 0.985 66 E CA 0.561 56.946 56.400 -0.024 0.000 0.801 66 E CB 0.054 29.739 29.700 -0.026 0.000 0.750 66 E HN 0.225 nan 8.360 nan 0.000 0.452 67 L N 1.134 122.343 121.223 -0.023 0.000 2.042 67 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 67 L C 2.307 179.167 176.870 -0.017 0.000 1.076 67 L CA 1.630 56.457 54.840 -0.021 0.000 0.749 67 L CB -0.939 41.106 42.059 -0.024 0.000 0.893 67 L HN 0.125 nan 8.230 nan 0.000 0.432 68 R N -0.700 119.792 120.500 -0.013 0.000 2.083 68 R HA -0.179 4.159 4.340 -0.003 0.000 0.237 68 R C 2.309 178.603 176.300 -0.010 0.000 1.137 68 R CA 1.178 57.273 56.100 -0.010 0.000 0.951 68 R CB -0.433 29.863 30.300 -0.006 0.000 0.851 68 R HN 0.313 nan 8.270 nan 0.000 0.434 69 L N 0.627 121.844 121.223 -0.011 0.000 2.017 69 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 69 L C 2.211 179.075 176.870 -0.010 0.000 1.073 69 L CA 1.556 56.390 54.840 -0.010 0.000 0.745 69 L CB -0.370 41.682 42.059 -0.011 0.000 0.894 69 L HN 0.260 nan 8.230 nan 0.000 0.432 70 E N -0.891 119.302 120.200 -0.012 0.000 2.152 70 E HA -0.148 4.200 4.350 -0.003 0.000 0.192 70 E C 1.858 178.450 176.600 -0.013 0.000 0.983 70 E CA 1.654 58.046 56.400 -0.012 0.000 0.818 70 E CB 0.034 29.726 29.700 -0.014 0.000 0.758 70 E HN 0.569 nan 8.360 nan 0.000 0.467 71 T N -4.132 110.414 114.554 -0.014 0.000 2.985 71 T HA 0.305 4.653 4.350 -0.003 0.000 0.254 71 T C 1.587 176.280 174.700 -0.011 0.000 1.021 71 T CA 0.306 62.398 62.100 -0.014 0.000 0.957 71 T CB 0.853 69.710 68.868 -0.018 0.000 1.047 71 T HN 0.229 nan 8.240 nan 0.000 0.511 72 G N 2.126 110.920 108.800 -0.009 0.000 2.168 72 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.263 72 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.263 72 G C 0.065 174.962 174.900 -0.006 0.000 0.977 72 G CA 0.121 45.216 45.100 -0.007 0.000 0.659 72 G HN 0.750 nan 8.290 nan 0.000 0.533 73 N N 0.991 119.686 118.700 -0.008 0.000 2.402 73 N HA 0.203 4.941 4.740 -0.003 0.000 0.259 73 N C 1.092 176.600 175.510 -0.004 0.000 1.167 73 N CA 0.349 53.396 53.050 -0.006 0.000 0.949 73 N CB 0.554 39.035 38.487 -0.010 0.000 1.212 73 N HN 0.583 nan 8.380 nan 0.000 0.493 74 E N 1.562 121.761 120.200 -0.002 0.000 2.427 74 E HA -0.083 4.265 4.350 -0.003 0.000 0.196 74 E C 0.857 177.458 176.600 0.001 0.000 1.028 74 E CA 0.491 56.891 56.400 -0.000 0.000 0.864 74 E CB 0.291 29.991 29.700 -0.000 0.000 0.813 74 E HN 0.688 nan 8.360 nan 0.000 0.514 75 S N -0.273 115.428 115.700 0.002 0.000 2.562 75 S HA 0.075 4.543 4.470 -0.003 0.000 0.221 75 S C 0.862 175.465 174.600 0.005 0.000 0.975 75 S CA -0.270 57.932 58.200 0.004 0.000 0.918 75 S CB -0.207 62.996 63.200 0.006 0.000 0.772 75 S HN 0.104 nan 8.310 nan 0.000 0.531 76 L N 2.647 123.873 121.223 0.004 0.000 2.416 76 L HA 0.326 4.664 4.340 -0.003 0.000 0.272 76 L C 0.221 177.103 176.870 0.020 0.000 1.161 76 L CA -0.057 54.788 54.840 0.008 0.000 0.845 76 L CB 0.409 42.469 42.059 0.002 0.000 1.119 76 L HN 0.508 nan 8.230 nan 0.000 0.464 77 Q N 2.753 122.573 119.800 0.032 0.000 2.426 77 Q HA 0.438 4.776 4.340 -0.003 0.000 0.278 77 Q C -1.508 174.553 176.000 0.102 0.000 1.007 77 Q CA -0.892 54.941 55.803 0.050 0.000 0.850 77 Q CB 2.048 30.794 28.738 0.012 0.000 1.427 77 Q HN 0.380 nan 8.270 nan 0.000 0.391 78 F N 3.139 123.068 119.950 -0.034 0.000 2.415 78 F HA 0.620 5.145 4.527 -0.003 0.000 0.348 78 F C -1.375 174.405 175.800 -0.033 0.000 1.119 78 F CA -1.310 56.667 58.000 -0.037 0.000 1.069 78 F CB 0.886 39.861 39.000 -0.042 0.000 1.124 78 F HN 0.570 nan 8.300 nan 0.000 0.472 79 I N 6.666 126.831 120.570 -0.675 0.000 2.354 79 I HA 0.442 4.610 4.170 -0.003 0.000 0.286 79 I C -0.225 175.356 176.117 -0.893 0.000 1.007 79 I CA -0.846 60.064 61.300 -0.649 0.000 1.167 79 I CB 1.274 39.103 38.000 -0.286 0.000 1.320 79 I HN 0.793 nan 8.210 nan 0.000 0.458 80 A N 6.908 129.201 122.820 -0.878 0.000 2.328 80 A HA 0.688 5.006 4.320 -0.003 0.000 0.284 80 A C -0.345 177.095 177.584 -0.240 0.000 1.160 80 A CA -0.348 51.374 52.037 -0.524 0.000 0.818 80 A CB 0.664 19.470 19.000 -0.322 0.000 1.087 80 A HN 0.477 nan 8.150 nan 0.000 0.504 81 V N 3.970 123.803 119.914 -0.135 0.000 2.448 81 V HA 0.403 4.521 4.120 -0.003 0.000 0.295 81 V C 0.148 176.224 176.094 -0.030 0.000 1.025 81 V CA -0.631 61.622 62.300 -0.078 0.000 0.859 81 V CB 1.426 33.209 31.823 -0.066 0.000 0.988 81 V HN 0.938 nan 8.190 nan 0.000 0.431 82 R N 4.797 125.284 120.500 -0.021 0.000 2.265 82 R HA 0.623 4.961 4.340 -0.003 0.000 0.319 82 R C -0.920 175.386 176.300 0.010 0.000 1.006 82 R CA -0.469 55.633 56.100 0.003 0.000 0.880 82 R CB 1.214 31.517 30.300 0.004 0.000 1.077 82 R HN 0.613 nan 8.270 nan 0.000 0.454 83 L N 5.214 126.452 121.223 0.025 0.000 2.679 83 L HA 0.316 4.654 4.340 -0.003 0.000 0.238 83 L C -2.035 174.871 176.870 0.059 0.000 1.330 83 L CA -1.736 53.127 54.840 0.037 0.000 0.935 83 L CB 0.969 43.051 42.059 0.039 0.000 1.243 83 L HN 0.351 nan 8.230 nan 0.000 0.484 84 P HA -0.054 nan 4.420 nan 0.000 0.275 84 P C -1.187 176.174 177.300 0.103 0.000 1.228 84 P CA -0.148 62.994 63.100 0.070 0.000 0.786 84 P CB 0.997 32.719 31.700 0.036 0.000 0.927 85 Y N 2.290 122.593 120.300 0.005 0.000 2.700 85 Y HA 0.428 4.976 4.550 -0.003 0.000 0.333 85 Y C 1.331 177.233 175.900 0.004 0.000 1.036 85 Y CA 1.063 59.165 58.100 0.003 0.000 1.287 85 Y CB -0.263 38.198 38.460 0.002 0.000 1.132 85 Y HN 0.863 nan 8.280 nan 0.000 0.510 86 G N 2.700 111.318 108.800 -0.305 0.000 5.356 86 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.309 86 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.309 86 G C -0.331 174.512 174.900 -0.095 0.000 1.451 86 G CA 0.292 45.240 45.100 -0.252 0.000 0.978 86 G HN 1.304 nan 8.290 nan 0.000 0.771 92 Q N 0.865 120.694 119.800 0.049 0.000 2.224 92 Q HA -0.096 4.242 4.340 -0.003 0.000 0.203 92 Q C 0.821 176.875 176.000 0.090 0.000 0.970 92 Q CA 1.503 57.342 55.803 0.061 0.000 0.865 92 Q CB 0.105 28.874 28.738 0.051 0.000 0.922 92 Q HN 0.402 nan 8.270 nan 0.000 0.445 93 D N -0.383 120.069 120.400 0.086 0.000 2.117 93 D HA -0.110 4.529 4.640 -0.003 0.000 0.198 93 D C 1.973 178.314 176.300 0.070 0.000 0.982 93 D CA 0.755 54.805 54.000 0.084 0.000 0.828 93 D CB -0.296 40.542 40.800 0.064 0.000 0.967 93 D HN 0.193 nan 8.370 nan 0.000 0.464 94 C N 0.828 120.166 119.300 0.063 0.000 2.432 94 C HA -0.106 4.352 4.460 -0.003 0.000 0.277 94 C C 2.628 177.659 174.990 0.069 0.000 1.249 94 C CA 0.451 59.506 59.018 0.062 0.000 1.725 94 C CB -0.666 27.104 27.740 0.050 0.000 2.028 94 C HN 0.372 nan 8.230 nan 0.000 0.477 95 Q N 0.802 120.642 119.800 0.066 0.000 2.084 95 Q HA -0.156 4.182 4.340 -0.003 0.000 0.202 95 Q C 1.703 177.756 176.000 0.089 0.000 0.978 95 Q CA 1.659 57.503 55.803 0.068 0.000 0.844 95 Q CB -0.694 28.079 28.738 0.058 0.000 0.898 95 Q HN 0.653 nan 8.270 nan 0.000 0.426 96 D N 0.388 120.852 120.400 0.105 0.000 2.117 96 D HA -0.082 4.556 4.640 -0.003 0.000 0.198 96 D C 1.758 178.136 176.300 0.131 0.000 0.982 96 D CA 1.394 55.470 54.000 0.127 0.000 0.828 96 D CB -0.188 40.714 40.800 0.171 0.000 0.967 96 D HN 0.236 nan 8.370 nan 0.000 0.464 97 A N 0.789 123.678 122.820 0.115 0.000 1.877 97 A HA -0.142 4.176 4.320 -0.003 0.000 0.216 97 A C 2.379 180.079 177.584 0.193 0.000 1.186 97 A CA 0.944 53.080 52.037 0.164 0.000 0.620 97 A CB -0.796 18.278 19.000 0.123 0.000 0.822 97 A HN 0.188 nan 8.150 nan 0.000 0.443 98 I N -0.209 120.441 120.570 0.133 0.000 2.208 98 I HA -0.317 3.851 4.170 -0.003 0.000 0.245 98 I C 2.950 179.131 176.117 0.107 0.000 1.097 98 I CA 1.106 62.471 61.300 0.109 0.000 1.363 98 I CB -0.317 37.726 38.000 0.072 0.000 1.051 98 I HN 0.381 nan 8.210 nan 0.000 0.413 99 A N 0.378 123.270 122.820 0.121 0.000 1.972 99 A HA -0.260 4.058 4.320 -0.003 0.000 0.219 99 A C 2.179 179.858 177.584 0.158 0.000 1.169 99 A CA 1.510 53.618 52.037 0.118 0.000 0.635 99 A CB -0.813 18.258 19.000 0.119 0.000 0.810 99 A HN 0.497 nan 8.150 nan 0.000 0.446 100 F N 0.271 120.246 119.950 0.041 0.000 2.234 100 F HA 0.051 4.575 4.527 -0.004 0.000 0.296 100 F C 1.784 177.605 175.800 0.035 0.000 1.089 100 F CA 1.016 59.037 58.000 0.034 0.000 1.343 100 F CB -0.157 38.859 39.000 0.026 0.000 1.040 100 F HN 0.156 nan 8.300 nan 0.000 0.498 101 I N -0.026 120.465 120.570 -0.132 0.000 2.333 101 I HA -0.184 3.984 4.170 -0.003 0.000 0.246 101 I C 0.682 176.732 176.117 -0.110 0.000 1.106 101 I CA 0.884 62.058 61.300 -0.210 0.000 1.411 101 I CB -0.519 37.499 38.000 0.030 0.000 1.082 101 I HN 0.091 nan 8.210 nan 0.000 0.420 102 Q N 0.540 120.332 119.800 -0.013 0.000 2.459 102 Q HA -0.135 4.203 4.340 -0.003 0.000 0.314 102 Q C -2.161 173.870 176.000 0.052 0.000 1.432 102 Q CA -0.393 55.416 55.803 0.009 0.000 0.823 102 Q CB -1.586 27.137 28.738 -0.025 0.000 1.124 102 Q HN 0.372 nan 8.270 nan 0.000 0.392 103 P HA -0.035 nan 4.420 nan 0.000 0.272 103 P C 0.204 177.535 177.300 0.052 0.000 1.223 103 P CA -0.036 63.160 63.100 0.160 0.000 0.784 103 P CB 0.666 32.403 31.700 0.062 0.000 0.923 104 D N 0.761 121.194 120.400 0.056 0.000 2.178 104 D HA -0.093 4.545 4.640 -0.003 0.000 0.201 104 D C 1.029 177.305 176.300 -0.040 0.000 0.980 104 D CA 1.579 55.585 54.000 0.009 0.000 0.842 104 D CB 0.335 41.147 40.800 0.020 0.000 0.948 104 D HN 0.425 nan 8.370 nan 0.000 0.472 105 R N -0.319 120.119 120.500 -0.103 0.000 2.626 105 R HA 0.433 4.771 4.340 -0.003 0.000 0.274 105 R C -2.039 174.160 176.300 -0.167 0.000 1.031 105 R CA -0.452 55.578 56.100 -0.116 0.000 0.898 105 R CB 2.045 32.277 30.300 -0.112 0.000 1.222 105 R HN -0.254 nan 8.270 nan 0.000 0.455 106 V N 5.640 125.486 119.914 -0.112 0.000 2.531 106 V HA 0.496 4.614 4.120 -0.003 0.000 0.301 106 V C -0.510 175.535 176.094 -0.081 0.000 1.034 106 V CA -0.707 61.528 62.300 -0.108 0.000 0.865 106 V CB 1.763 33.547 31.823 -0.063 0.000 0.995 106 V HN 0.600 nan 8.190 nan 0.000 0.424 107 L N 3.601 124.772 121.223 -0.086 0.000 2.346 107 L HA 0.713 5.051 4.340 -0.003 0.000 0.274 107 L C -0.137 176.707 176.870 -0.043 0.000 1.007 107 L CA -0.357 54.446 54.840 -0.060 0.000 0.818 107 L CB 2.509 44.529 42.059 -0.065 0.000 1.284 107 L HN 0.543 nan 8.230 nan 0.000 0.424 108 T N 2.034 116.571 114.554 -0.029 0.000 2.809 108 T HA 0.547 4.895 4.350 -0.003 0.000 0.284 108 T C -0.531 174.161 174.700 -0.013 0.000 0.992 108 T CA -0.403 61.687 62.100 -0.017 0.000 0.957 108 T CB 1.796 70.656 68.868 -0.012 0.000 0.942 108 T HN 0.189 nan 8.240 nan 0.000 0.439 109 V N 4.297 124.208 119.914 -0.006 0.000 2.443 109 V HA 0.418 4.536 4.120 -0.003 0.000 0.293 109 V C -0.088 176.009 176.094 0.006 0.000 1.021 109 V CA -1.102 61.197 62.300 -0.002 0.000 0.848 109 V CB 1.702 33.526 31.823 0.002 0.000 0.998 109 V HN 0.769 nan 8.190 nan 0.000 0.424 110 N N 4.217 122.915 118.700 -0.003 0.000 2.408 110 N HA 0.266 5.004 4.740 -0.003 0.000 0.257 110 N C 0.932 176.441 175.510 -0.001 0.000 1.064 110 N CA -0.273 52.770 53.050 -0.011 0.000 0.952 110 N CB 1.531 39.995 38.487 -0.039 0.000 1.093 110 N HN 0.822 nan 8.380 nan 0.000 0.490 111 I N 1.291 121.882 120.570 0.035 0.000 3.419 111 I HA 0.038 4.206 4.170 -0.003 0.000 0.286 111 I C 1.976 178.140 176.117 0.078 0.000 1.268 111 I CA 0.160 61.505 61.300 0.076 0.000 1.414 111 I CB 0.096 38.177 38.000 0.135 0.000 1.074 111 I HN 0.357 nan 8.210 nan 0.000 0.457 112 K N 2.164 122.523 120.400 -0.069 0.000 2.044 112 K HA -0.166 4.152 4.320 -0.003 0.000 0.210 112 K C 2.177 178.736 176.600 -0.069 0.000 1.049 112 K CA 2.156 58.288 56.287 -0.259 0.000 0.927 112 K CB -0.625 31.522 32.500 -0.589 0.000 0.713 112 K HN 0.489 nan 8.250 nan 0.000 0.443 113 G N 0.239 109.003 108.800 -0.060 0.000 2.491 113 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.218 113 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.218 113 G C 1.579 176.486 174.900 0.012 0.000 1.180 113 G CA 1.249 46.334 45.100 -0.024 0.000 0.774 113 G HN 0.496 nan 8.290 nan 0.000 0.562 114 A N -0.156 122.681 122.820 0.028 0.000 1.902 114 A HA 0.104 4.422 4.320 -0.003 0.000 0.217 114 A C 2.632 180.251 177.584 0.059 0.000 1.181 114 A CA 1.875 53.936 52.037 0.040 0.000 0.623 114 A CB -0.615 18.410 19.000 0.042 0.000 0.818 114 A HN 0.291 nan 8.150 nan 0.000 0.443 115 V N 0.232 120.206 119.914 0.099 0.000 2.295 115 V HA -0.269 3.849 4.120 -0.003 0.000 0.246 115 V C 2.563 178.715 176.094 0.097 0.000 1.049 115 V CA 2.003 64.376 62.300 0.122 0.000 1.024 115 V CB -0.790 31.177 31.823 0.240 0.000 0.648 115 V HN 0.574 nan 8.190 nan 0.000 0.447 116 L N -0.013 121.267 121.223 0.095 0.000 2.083 116 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 116 L C 2.715 179.610 176.870 0.041 0.000 1.083 116 L CA 1.476 56.355 54.840 0.065 0.000 0.752 116 L CB -0.796 41.289 42.059 0.043 0.000 0.899 116 L HN 0.374 nan 8.230 nan 0.000 0.433 117 A N -0.665 122.176 122.820 0.034 0.000 1.902 117 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 117 A C 2.516 180.115 177.584 0.024 0.000 1.181 117 A CA 2.003 54.054 52.037 0.024 0.000 0.623 117 A CB -0.535 18.477 19.000 0.019 0.000 0.818 117 A HN 0.355 nan 8.150 nan 0.000 0.443 118 S N -0.250 115.468 115.700 0.030 0.000 2.368 118 S HA -0.154 4.314 4.470 -0.003 0.000 0.225 118 S C 1.840 176.455 174.600 0.024 0.000 1.030 118 S CA 1.474 59.689 58.200 0.026 0.000 0.999 118 S CB -0.297 62.920 63.200 0.028 0.000 0.844 118 S HN 0.699 nan 8.310 nan 0.000 0.459 119 E N 0.632 120.850 120.200 0.030 0.000 2.106 119 E HA -0.193 4.155 4.350 -0.003 0.000 0.192 119 E C 2.233 178.846 176.600 0.023 0.000 0.984 119 E CA 0.917 57.333 56.400 0.027 0.000 0.806 119 E CB -0.145 29.576 29.700 0.035 0.000 0.750 119 E HN 0.283 nan 8.360 nan 0.000 0.458 120 Q N 1.129 120.942 119.800 0.022 0.000 2.084 120 Q HA -0.120 4.218 4.340 -0.003 0.000 0.202 120 Q C 1.968 177.976 176.000 0.014 0.000 0.978 120 Q CA 1.929 57.742 55.803 0.017 0.000 0.844 120 Q CB -0.412 28.335 28.738 0.016 0.000 0.898 120 Q HN 0.234 nan 8.270 nan 0.000 0.426 121 A N 0.041 122.869 122.820 0.014 0.000 1.933 121 A HA -0.134 4.184 4.320 -0.003 0.000 0.218 121 A C 2.164 179.754 177.584 0.011 0.000 1.175 121 A CA 1.438 53.482 52.037 0.011 0.000 0.628 121 A CB -0.746 18.261 19.000 0.011 0.000 0.814 121 A HN 0.452 nan 8.150 nan 0.000 0.444 122 L N -1.269 119.961 121.223 0.013 0.000 2.056 122 L HA -0.154 4.184 4.340 -0.003 0.000 0.207 122 L C 2.784 179.661 176.870 0.011 0.000 1.078 122 L CA 1.650 56.497 54.840 0.012 0.000 0.749 122 L CB -0.432 41.636 42.059 0.014 0.000 0.901 122 L HN 0.481 nan 8.230 nan 0.000 0.433 123 R N 0.650 121.158 120.500 0.013 0.000 2.091 123 R HA -0.219 4.119 4.340 -0.003 0.000 0.238 123 R C 2.016 178.322 176.300 0.009 0.000 1.136 123 R CA 1.844 57.951 56.100 0.012 0.000 0.959 123 R CB -0.144 30.164 30.300 0.013 0.000 0.856 123 R HN 0.390 nan 8.270 nan 0.000 0.437 124 E N -0.558 119.648 120.200 0.009 0.000 2.265 124 E HA -0.145 4.203 4.350 -0.003 0.000 0.196 124 E C 1.484 178.087 176.600 0.006 0.000 0.996 124 E CA 0.895 57.299 56.400 0.007 0.000 0.832 124 E CB 0.053 29.757 29.700 0.006 0.000 0.756 124 E HN 0.493 nan 8.360 nan 0.000 0.491 125 A N 0.033 122.857 122.820 0.006 0.000 2.218 125 A HA 0.294 4.612 4.320 -0.003 0.000 0.209 125 A C 1.642 179.230 177.584 0.005 0.000 1.168 125 A CA 0.725 52.765 52.037 0.005 0.000 0.804 125 A CB 0.057 19.061 19.000 0.005 0.000 0.834 125 A HN 0.301 nan 8.150 nan 0.000 0.482 126 G N -1.074 107.729 108.800 0.006 0.000 2.134 126 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.209 126 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.209 126 G C -0.082 174.822 174.900 0.008 0.000 0.993 126 G CA 0.105 45.209 45.100 0.006 0.000 0.669 126 G HN 0.425 nan 8.290 nan 0.000 0.519 127 I N 1.123 121.698 120.570 0.009 0.000 2.389 127 I HA 0.392 4.560 4.170 -0.003 0.000 0.288 127 I C -0.493 175.632 176.117 0.014 0.000 0.999 127 I CA -0.824 60.483 61.300 0.011 0.000 1.129 127 I CB 1.619 39.626 38.000 0.012 0.000 1.288 127 I HN -0.075 nan 8.210 nan 0.000 0.444 128 E N 7.050 127.259 120.200 0.015 0.000 2.156 128 E HA 0.491 4.839 4.350 -0.003 0.000 0.279 128 E C -0.710 175.903 176.600 0.021 0.000 0.965 128 E CA -0.653 55.758 56.400 0.017 0.000 0.789 128 E CB 2.515 32.225 29.700 0.016 0.000 1.098 128 E HN 0.466 nan 8.360 nan 0.000 0.397 129 L N 1.701 122.937 121.223 0.022 0.000 2.399 129 L HA 0.277 4.615 4.340 -0.003 0.000 0.266 129 L C 0.921 177.809 176.870 0.030 0.000 1.114 129 L CA -0.564 54.291 54.840 0.025 0.000 0.804 129 L CB 0.987 43.057 42.059 0.018 0.000 1.146 129 L HN 0.489 nan 8.230 nan 0.000 0.451 130 S N -0.818 114.910 115.700 0.046 0.000 2.672 130 S HA 0.182 4.650 4.470 -0.003 0.000 0.276 130 S C 0.523 175.156 174.600 0.056 0.000 1.207 130 S CA -0.865 57.370 58.200 0.058 0.000 1.002 130 S CB 1.654 64.907 63.200 0.088 0.000 0.998 130 S HN 0.593 nan 8.310 nan 0.000 0.542 131 D N 0.132 120.565 120.400 0.054 0.000 2.149 131 D HA -0.114 4.524 4.640 -0.003 0.000 0.198 131 D C 1.391 177.710 176.300 0.031 0.000 0.990 131 D CA 1.208 55.224 54.000 0.027 0.000 0.839 131 D CB -0.208 40.610 40.800 0.030 0.000 0.948 131 D HN 0.607 nan 8.370 nan 0.000 0.460 132 F N 1.645 121.568 119.950 -0.044 0.000 2.046 132 F HA -0.237 4.288 4.527 -0.004 0.000 0.297 132 F C 2.313 178.084 175.800 -0.048 0.000 1.123 132 F CA 1.153 59.122 58.000 -0.051 0.000 1.199 132 F CB -0.501 38.473 39.000 -0.043 0.000 0.972 132 F HN -0.233 nan 8.300 nan 0.000 0.474 133 V N 0.954 120.874 119.914 0.010 0.000 2.407 133 V HA -0.297 3.821 4.120 -0.003 0.000 0.248 133 V C 2.558 178.571 176.094 -0.135 0.000 1.055 133 V CA 2.184 64.436 62.300 -0.078 0.000 1.049 133 V CB -0.857 30.991 31.823 0.043 0.000 0.662 133 V HN 0.337 nan 8.190 nan 0.000 0.455 134 R N 0.428 120.869 120.500 -0.098 0.000 2.105 134 R HA -0.157 4.181 4.340 -0.003 0.000 0.239 134 R C 2.330 178.521 176.300 -0.183 0.000 1.135 134 R CA 1.764 57.796 56.100 -0.114 0.000 0.967 134 R CB -0.727 29.517 30.300 -0.094 0.000 0.861 134 R HN 0.540 nan 8.270 nan 0.000 0.442 135 G N 0.539 109.198 108.800 -0.234 0.000 2.442 135 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.219 135 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.219 135 G C 1.155 175.911 174.900 -0.240 0.000 1.141 135 G CA 0.769 45.712 45.100 -0.261 0.000 0.763 135 G HN 0.348 nan 8.290 nan 0.000 0.554 136 N N 0.394 118.933 118.700 -0.268 0.000 2.250 136 N HA -0.051 4.687 4.740 -0.003 0.000 0.181 136 N C 2.086 177.537 175.510 -0.099 0.000 1.017 136 N CA 1.132 54.069 53.050 -0.189 0.000 0.866 136 N CB -0.163 38.197 38.487 -0.211 0.000 0.985 136 N HN 0.377 nan 8.380 nan 0.000 0.429 137 E N 1.787 121.931 120.200 -0.094 0.000 2.085 137 E HA -0.117 4.231 4.350 -0.003 0.000 0.194 137 E C 1.612 178.190 176.600 -0.037 0.000 0.994 137 E CA 1.365 57.738 56.400 -0.046 0.000 0.801 137 E CB 0.115 29.791 29.700 -0.040 0.000 0.743 137 E HN 0.263 nan 8.360 nan 0.000 0.453 138 K N -0.177 120.174 120.400 -0.082 0.000 2.002 138 K HA -0.079 4.239 4.320 -0.003 0.000 0.209 138 K C 2.232 178.819 176.600 -0.022 0.000 1.048 138 K CA 1.211 57.458 56.287 -0.068 0.000 0.930 138 K CB -0.300 32.099 32.500 -0.169 0.000 0.714 138 K HN 0.186 nan 8.250 nan 0.000 0.438 139 A N 1.698 124.496 122.820 -0.036 0.000 1.940 139 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 139 A C 2.061 179.667 177.584 0.037 0.000 1.176 139 A CA 1.519 53.557 52.037 0.002 0.000 0.631 139 A CB -0.425 18.571 19.000 -0.006 0.000 0.814 139 A HN 0.230 nan 8.150 nan 0.000 0.446 140 R N -1.113 119.408 120.500 0.034 0.000 2.115 140 R HA -0.083 4.255 4.340 -0.003 0.000 0.226 140 R C 2.193 178.530 176.300 0.061 0.000 1.100 140 R CA 1.249 57.386 56.100 0.062 0.000 0.980 140 R CB -0.171 30.163 30.300 0.057 0.000 0.875 140 R HN 0.611 nan 8.270 nan 0.000 0.445 141 E N 1.299 121.528 120.200 0.048 0.000 2.106 141 E HA -0.142 4.206 4.350 -0.003 0.000 0.192 141 E C 1.751 178.390 176.600 0.065 0.000 0.984 141 E CA 1.388 57.821 56.400 0.056 0.000 0.806 141 E CB 0.065 29.801 29.700 0.060 0.000 0.750 141 E HN 0.149 nan 8.360 nan 0.000 0.458 142 R N -0.331 120.207 120.500 0.063 0.000 2.115 142 R HA -0.063 4.275 4.340 -0.003 0.000 0.230 142 R C 2.359 178.707 176.300 0.079 0.000 1.111 142 R CA 1.411 57.549 56.100 0.062 0.000 0.976 142 R CB -0.393 29.939 30.300 0.052 0.000 0.870 142 R HN 0.335 nan 8.270 nan 0.000 0.445 143 M N 1.449 121.113 119.600 0.106 0.000 2.132 143 M HA -0.152 4.326 4.480 -0.003 0.000 0.263 143 M C 1.449 177.883 176.300 0.224 0.000 1.065 143 M CA 1.842 57.248 55.300 0.177 0.000 1.122 143 M CB -0.204 32.507 32.600 0.185 0.000 1.365 143 M HN -0.060 nan 8.290 nan 0.000 0.411 144 K N 0.151 120.637 120.400 0.143 0.000 2.057 144 K HA -0.080 4.238 4.320 -0.003 0.000 0.207 144 K C 2.089 178.761 176.600 0.120 0.000 1.049 144 K CA 1.579 57.942 56.287 0.126 0.000 0.931 144 K CB -0.328 32.215 32.500 0.070 0.000 0.714 144 K HN 0.453 nan 8.250 nan 0.000 0.440 145 A N 1.432 124.303 122.820 0.084 0.000 1.877 145 A HA -0.249 4.069 4.320 -0.003 0.000 0.216 145 A C 2.065 179.671 177.584 0.037 0.000 1.186 145 A CA 1.486 53.555 52.037 0.053 0.000 0.620 145 A CB -0.514 18.509 19.000 0.038 0.000 0.822 145 A HN 0.310 nan 8.150 nan 0.000 0.443 146 Q N -1.911 117.905 119.800 0.026 0.000 2.124 146 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 146 Q C 1.874 177.804 176.000 -0.116 0.000 0.977 146 Q CA 1.741 57.507 55.803 -0.061 0.000 0.850 146 Q CB -0.299 28.375 28.738 -0.107 0.000 0.901 146 Q HN 0.818 nan 8.270 nan 0.000 0.429 147 Y N 0.055 120.360 120.300 0.009 0.000 2.373 147 Y HA -0.134 4.414 4.550 -0.003 0.000 0.293 147 Y C 2.535 178.439 175.900 0.006 0.000 1.129 147 Y CA 1.042 59.147 58.100 0.008 0.000 1.226 147 Y CB 0.166 38.630 38.460 0.006 0.000 1.000 147 Y HN 0.027 nan 8.280 nan 0.000 0.549 148 S N -0.232 115.542 115.700 0.123 0.000 2.371 148 S HA -0.133 4.335 4.470 -0.003 0.000 0.224 148 S C 1.947 176.567 174.600 0.033 0.000 1.029 148 S CA 1.145 59.388 58.200 0.072 0.000 0.978 148 S CB -0.350 62.882 63.200 0.053 0.000 0.833 148 S HN 0.254 nan 8.310 nan 0.000 0.466 149 I N 2.137 122.710 120.570 0.005 0.000 2.142 149 I HA -0.182 3.986 4.170 -0.003 0.000 0.240 149 I C 2.558 178.661 176.117 -0.023 0.000 1.078 149 I CA 1.320 62.609 61.300 -0.020 0.000 1.343 149 I CB -0.678 37.294 38.000 -0.046 0.000 1.046 149 I HN 0.234 nan 8.210 nan 0.000 0.405 150 A N 0.320 123.112 122.820 -0.046 0.000 1.940 150 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 150 A C 2.463 180.056 177.584 0.016 0.000 1.176 150 A CA 1.927 53.938 52.037 -0.043 0.000 0.631 150 A CB -1.604 17.323 19.000 -0.122 0.000 0.814 150 A HN 0.485 nan 8.150 nan 0.000 0.446 151 G N -1.343 107.484 108.800 0.044 0.000 2.432 151 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.219 151 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.219 151 G C 1.276 176.200 174.900 0.040 0.000 1.135 151 G CA 1.177 46.314 45.100 0.061 0.000 0.767 151 G HN 0.395 nan 8.290 nan 0.000 0.550 152 M N 1.247 120.862 119.600 0.025 0.000 2.428 152 M HA 0.139 4.617 4.480 -0.003 0.000 0.239 152 M C 1.685 177.992 176.300 0.012 0.000 1.121 152 M CA 0.890 56.200 55.300 0.017 0.000 1.019 152 M CB -0.249 32.356 32.600 0.009 0.000 1.485 152 M HN 0.307 nan 8.290 nan 0.000 0.484 153 T N -4.088 110.473 114.554 0.010 0.000 3.231 153 T HA 0.248 4.596 4.350 -0.003 0.000 0.292 153 T C 0.422 175.134 174.700 0.019 0.000 1.001 153 T CA -0.130 61.974 62.100 0.006 0.000 0.920 153 T CB -0.106 68.754 68.868 -0.013 0.000 1.140 153 T HN 0.150 nan 8.240 nan 0.000 0.525 154 S N 0.333 116.057 115.700 0.040 0.000 3.631 154 S HA -0.056 4.412 4.470 -0.003 0.000 0.366 154 S C 0.737 175.362 174.600 0.042 0.000 0.993 154 S CA 0.499 58.739 58.200 0.067 0.000 1.167 154 S CB -1.604 61.643 63.200 0.079 0.000 0.909 154 S HN 1.226 nan 8.310 nan 0.000 0.478 155 G N -0.447 108.367 108.800 0.024 0.000 2.685 155 G HA2 0.806 4.764 3.960 -0.003 0.000 0.298 155 G HA3 0.806 4.764 3.960 -0.003 0.000 0.298 155 G C -0.364 174.532 174.900 -0.007 0.000 1.277 155 G CA -0.177 44.923 45.100 0.001 0.000 0.986 155 G HN 1.068 nan 8.290 nan 0.000 0.487 156 V N -2.141 117.760 119.914 -0.022 0.000 2.769 156 V HA 0.765 4.884 4.120 -0.003 0.000 0.312 156 V C -0.198 175.823 176.094 -0.122 0.000 1.061 156 V CA -1.105 61.168 62.300 -0.044 0.000 0.931 156 V CB 1.566 33.399 31.823 0.016 0.000 1.010 156 V HN 0.532 nan 8.190 nan 0.000 0.433 157 V N 3.791 123.564 119.914 -0.234 0.000 2.432 157 V HA 0.333 4.451 4.120 -0.003 0.000 0.271 157 V C 0.284 176.297 176.094 -0.135 0.000 1.046 157 V CA -0.263 61.871 62.300 -0.276 0.000 0.945 157 V CB 1.216 32.673 31.823 -0.611 0.000 0.992 157 V HN 0.743 nan 8.190 nan 0.000 0.471 158 V N 4.650 124.520 119.914 -0.074 0.000 2.465 158 V HA 0.692 4.810 4.120 -0.003 0.000 0.279 158 V C 0.838 176.921 176.094 -0.019 0.000 1.045 158 V CA -0.057 62.220 62.300 -0.039 0.000 0.938 158 V CB 1.408 33.230 31.823 -0.002 0.000 0.986 158 V HN 0.965 nan 8.190 nan 0.000 0.467 159 G N 1.754 110.544 108.800 -0.017 0.000 2.489 159 G HA2 0.528 4.486 3.960 -0.003 0.000 0.327 159 G HA3 0.528 4.486 3.960 -0.003 0.000 0.327 159 G C 0.537 175.441 174.900 0.007 0.000 1.189 159 G CA 0.212 45.303 45.100 -0.014 0.000 0.962 159 G HN 0.763 nan 8.290 nan 0.000 0.486 160 T N -2.076 112.482 114.554 0.006 0.000 3.105 160 T HA 0.132 4.480 4.350 -0.003 0.000 0.253 160 T C 0.444 175.171 174.700 0.045 0.000 1.047 160 T CA -0.061 62.068 62.100 0.048 0.000 0.944 160 T CB 0.009 68.916 68.868 0.066 0.000 1.016 160 T HN 0.422 nan 8.240 nan 0.000 0.544 161 D N 2.930 123.302 120.400 -0.046 0.000 2.525 161 D HA 0.159 4.797 4.640 -0.003 0.000 0.235 161 D C 0.114 176.436 176.300 0.037 0.000 1.137 161 D CA 0.548 54.477 54.000 -0.118 0.000 0.868 161 D CB 0.301 40.996 40.800 -0.175 0.000 1.180 161 D HN 0.784 nan 8.370 nan 0.000 0.465 162 H N 0.698 119.790 119.070 0.035 0.000 2.977 162 H HA 0.657 5.211 4.556 -0.004 0.000 0.350 162 H C 0.683 175.967 175.328 -0.073 0.000 1.238 162 H CA -0.466 55.569 56.048 -0.023 0.000 1.124 162 H CB 0.832 30.576 29.762 -0.030 0.000 1.866 162 H HN 0.203 nan 8.280 nan 0.000 0.550 163 A N 0.982 123.819 122.820 0.027 0.000 1.884 163 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 163 A C 2.317 179.979 177.584 0.130 0.000 1.197 163 A CA 2.888 54.907 52.037 -0.029 0.000 0.637 163 A CB -1.679 17.285 19.000 -0.059 0.000 0.827 163 A HN 1.047 nan 8.150 nan 0.000 0.450 164 A N -1.323 121.702 122.820 0.342 0.000 2.172 164 A HA -0.057 4.261 4.320 -0.003 0.000 0.216 164 A C 1.918 179.668 177.584 0.276 0.000 1.154 164 A CA 1.646 53.893 52.037 0.349 0.000 0.701 164 A CB -0.346 18.917 19.000 0.438 0.000 0.789 164 A HN 0.741 nan 8.150 nan 0.000 0.465 165 E N -0.722 119.484 120.200 0.010 0.000 2.206 165 E HA 0.160 4.508 4.350 -0.003 0.000 0.195 165 E C 2.089 178.734 176.600 0.075 0.000 0.935 165 E CA 0.576 56.941 56.400 -0.058 0.000 0.875 165 E CB -0.077 29.362 29.700 -0.435 0.000 0.841 165 E HN 0.442 nan 8.360 nan 0.000 0.477 166 A N 1.717 124.574 122.820 0.062 0.000 1.940 166 A HA -0.163 4.155 4.320 -0.003 0.000 0.219 166 A C 2.157 179.857 177.584 0.194 0.000 1.176 166 A CA 1.095 53.248 52.037 0.193 0.000 0.631 166 A CB -0.653 18.455 19.000 0.180 0.000 0.814 166 A HN 0.468 nan 8.150 nan 0.000 0.446 167 I N 0.106 120.773 120.570 0.162 0.000 2.226 167 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 167 I C 2.600 178.797 176.117 0.133 0.000 1.100 167 I CA 2.101 63.537 61.300 0.226 0.000 1.374 167 I CB -0.012 38.071 38.000 0.138 0.000 1.057 167 I HN 0.529 nan 8.210 nan 0.000 0.413 168 T N -2.457 112.047 114.554 -0.084 0.000 3.067 168 T HA 0.169 4.517 4.350 -0.003 0.000 0.257 168 T C 1.558 175.900 174.700 -0.596 0.000 1.105 168 T CA 0.520 62.335 62.100 -0.476 0.000 1.104 168 T CB 0.036 68.270 68.868 -1.056 0.000 0.925 168 T HN 0.591 nan 8.240 nan 0.000 0.498 169 G N 1.201 109.836 108.800 -0.274 0.000 2.160 169 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.251 169 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.251 169 G C 0.092 174.764 174.900 -0.380 0.000 1.008 169 G CA -0.019 44.854 45.100 -0.379 0.000 0.724 169 G HN 0.644 nan 8.290 nan 0.000 0.514 170 F N 0.561 120.365 119.950 -0.243 0.000 2.659 170 F HA 0.490 5.016 4.527 -0.003 0.000 0.360 170 F C 0.794 176.576 175.800 -0.030 0.000 1.218 170 F CA -0.836 57.035 58.000 -0.214 0.000 1.317 170 F CB -0.304 38.566 39.000 -0.217 0.000 1.697 170 F HN 0.249 nan 8.300 nan 0.000 0.637 171 F N -2.021 117.965 119.950 0.061 0.000 2.678 171 F HA 0.434 4.959 4.527 -0.004 0.000 0.308 171 F C -0.835 174.938 175.800 -0.045 0.000 1.118 171 F CA -1.457 56.537 58.000 -0.010 0.000 0.959 171 F CB 0.373 39.357 39.000 -0.026 0.000 1.305 171 F HN -0.324 nan 8.300 nan 0.000 0.443 172 T N 2.266 116.922 114.554 0.169 0.000 2.814 172 T HA 0.156 4.504 4.350 -0.003 0.000 0.297 172 T C -0.154 174.623 174.700 0.129 0.000 0.956 172 T CA -0.390 61.737 62.100 0.046 0.000 1.123 172 T CB 0.468 69.346 68.868 0.017 0.000 0.902 172 T HN 0.719 nan 8.240 nan 0.000 0.528 173 K N 3.064 123.431 120.400 -0.054 0.000 2.436 173 K HA 0.000 4.318 4.320 -0.003 0.000 0.282 173 K C -0.296 176.233 176.600 -0.119 0.000 1.044 173 K CA -0.109 56.065 56.287 -0.189 0.000 1.028 173 K CB -0.021 32.252 32.500 -0.378 0.000 0.919 173 K HN 0.651 nan 8.250 nan 0.000 0.474 174 Y N 0.113 120.484 120.300 0.118 0.000 4.798 174 Y HA -0.284 4.264 4.550 -0.003 0.000 0.237 174 Y C 0.762 176.701 175.900 0.064 0.000 1.017 174 Y CA 0.943 59.082 58.100 0.065 0.000 2.010 174 Y CB -2.137 36.342 38.460 0.032 0.000 1.582 174 Y HN 0.824 nan 8.280 nan 0.000 0.621 175 G N 0.401 109.316 108.800 0.191 0.000 3.198 175 G HA2 0.161 4.119 3.960 -0.003 0.000 0.203 175 G HA3 0.161 4.119 3.960 -0.003 0.000 0.203 175 G C 0.944 175.921 174.900 0.129 0.000 1.950 175 G CA 0.359 45.541 45.100 0.136 0.000 0.798 175 G HN 0.275 nan 8.290 nan 0.000 0.720 176 D N 0.617 121.081 120.400 0.106 0.000 2.378 176 D HA 0.019 4.657 4.640 -0.003 0.000 0.222 176 D C 1.942 178.250 176.300 0.013 0.000 0.980 176 D CA 0.962 55.002 54.000 0.068 0.000 0.907 176 D CB -0.533 40.302 40.800 0.057 0.000 0.899 176 D HN 0.385 nan 8.370 nan 0.000 0.527 177 G N 0.211 109.044 108.800 0.055 0.000 2.880 177 G HA2 0.150 4.108 3.960 -0.003 0.000 0.209 177 G HA3 0.150 4.108 3.960 -0.003 0.000 0.209 177 G C 0.988 175.889 174.900 0.002 0.000 1.157 177 G CA 0.086 45.111 45.100 -0.125 0.000 0.779 177 G HN 0.404 nan 8.290 nan 0.000 0.539 178 G N 1.101 109.976 108.800 0.125 0.000 2.663 178 G HA2 0.470 4.428 3.960 -0.003 0.000 0.320 178 G HA3 0.470 4.428 3.960 -0.003 0.000 0.320 178 G C 0.125 175.175 174.900 0.250 0.000 0.937 178 G CA 0.430 45.650 45.100 0.200 0.000 1.332 178 G HN 0.420 nan 8.290 nan 0.000 0.461 179 T N -1.521 113.138 114.554 0.174 0.000 2.804 179 T HA 0.494 4.842 4.350 -0.003 0.000 0.290 179 T C -0.100 174.686 174.700 0.143 0.000 1.099 179 T CA -0.700 61.494 62.100 0.158 0.000 1.011 179 T CB 2.391 71.274 68.868 0.025 0.000 1.291 179 T HN 0.036 nan 8.240 nan 0.000 0.523 180 D N -0.440 120.000 120.400 0.067 0.000 2.490 180 D HA 0.325 4.963 4.640 -0.003 0.000 0.244 180 D C 0.257 176.505 176.300 -0.087 0.000 0.979 180 D CA 0.411 54.422 54.000 0.018 0.000 0.924 180 D CB 0.860 41.661 40.800 0.001 0.000 1.075 180 D HN 0.512 nan 8.370 nan 0.000 0.488 181 I N 0.580 121.079 120.570 -0.118 0.000 2.569 181 I HA 0.246 4.414 4.170 -0.003 0.000 0.290 181 I C -1.601 174.497 176.117 -0.031 0.000 1.088 181 I CA -0.589 60.629 61.300 -0.136 0.000 1.047 181 I CB 1.783 39.555 38.000 -0.380 0.000 1.237 181 I HN -0.268 nan 8.210 nan 0.000 0.421 182 N N 8.791 127.522 118.700 0.052 0.000 2.626 182 N HA 0.327 5.065 4.740 -0.003 0.000 0.249 182 N C -2.052 173.564 175.510 0.177 0.000 1.021 182 N CA -1.283 51.811 53.050 0.074 0.000 0.886 182 N CB 1.290 39.783 38.487 0.011 0.000 1.149 182 N HN 0.480 nan 8.380 nan 0.000 0.517 183 P HA -0.083 nan 4.420 nan 0.000 0.226 183 P C 0.765 178.139 177.300 0.123 0.000 1.153 183 P CA 0.813 64.061 63.100 0.247 0.000 0.777 183 P CB 0.531 32.350 31.700 0.198 0.000 0.794 184 L N -2.516 118.775 121.223 0.113 0.000 2.529 184 L HA 0.128 4.466 4.340 -0.003 0.000 0.223 184 L C 1.225 178.168 176.870 0.122 0.000 1.113 184 L CA -0.436 54.461 54.840 0.095 0.000 0.861 184 L CB -0.738 41.385 42.059 0.107 0.000 1.012 184 L HN -0.112 nan 8.230 nan 0.000 0.461 185 Y N 3.158 123.461 120.300 0.005 0.000 2.805 185 Y HA -0.125 4.423 4.550 -0.003 0.000 0.331 185 Y C 1.387 177.274 175.900 -0.022 0.000 1.241 185 Y CA 0.933 59.029 58.100 -0.007 0.000 1.546 185 Y CB 0.089 38.522 38.460 -0.045 0.000 1.248 185 Y HN 0.264 nan 8.280 nan 0.000 0.559 186 R N 1.298 121.576 120.500 -0.370 0.000 2.168 186 R HA -0.122 4.216 4.340 -0.003 0.000 0.351 186 R C -1.509 174.701 176.300 -0.149 0.000 0.252 186 R CA 0.343 56.284 56.100 -0.266 0.000 1.429 186 R CB -1.943 28.291 30.300 -0.109 0.000 1.764 186 R HN 0.519 nan 8.270 nan 0.000 0.211 187 L N 4.133 125.301 121.223 -0.092 0.000 2.350 187 L HA 0.433 4.771 4.340 -0.003 0.000 0.275 187 L C 0.796 177.631 176.870 -0.058 0.000 1.099 187 L CA -0.517 54.279 54.840 -0.074 0.000 0.808 187 L CB 1.048 43.057 42.059 -0.084 0.000 1.149 187 L HN 0.319 nan 8.230 nan 0.000 0.442 188 N N 1.041 119.703 118.700 -0.064 0.000 2.476 188 N HA 0.179 4.917 4.740 -0.003 0.000 0.287 188 N C 0.413 175.827 175.510 -0.161 0.000 1.262 188 N CA -0.841 52.192 53.050 -0.029 0.000 0.980 188 N CB 1.240 39.740 38.487 0.021 0.000 1.163 188 N HN 0.368 nan 8.380 nan 0.000 0.592 189 K N 0.379 120.702 120.400 -0.129 0.000 1.985 189 K HA -0.160 4.158 4.320 -0.003 0.000 0.210 189 K C 2.350 178.835 176.600 -0.191 0.000 1.047 189 K CA 1.857 57.987 56.287 -0.261 0.000 0.932 189 K CB -0.403 31.949 32.500 -0.247 0.000 0.716 189 K HN 0.684 nan 8.250 nan 0.000 0.439 190 R N 0.327 120.774 120.500 -0.089 0.000 2.120 190 R HA -0.144 4.194 4.340 -0.003 0.000 0.234 190 R C 2.000 178.242 176.300 -0.097 0.000 1.123 190 R CA 1.677 57.738 56.100 -0.066 0.000 0.975 190 R CB -0.562 29.730 30.300 -0.013 0.000 0.866 190 R HN 0.297 nan 8.270 nan 0.000 0.446 191 Q N 0.595 120.334 119.800 -0.102 0.000 2.224 191 Q HA -0.018 4.320 4.340 -0.003 0.000 0.203 191 Q C 2.230 178.141 176.000 -0.149 0.000 0.970 191 Q CA 1.210 56.949 55.803 -0.106 0.000 0.865 191 Q CB -0.018 28.668 28.738 -0.087 0.000 0.922 191 Q HN 0.661 nan 8.270 nan 0.000 0.445 192 G N 1.608 110.289 108.800 -0.198 0.000 2.402 192 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.216 192 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.216 192 G C 1.298 176.038 174.900 -0.267 0.000 1.162 192 G CA 0.420 45.383 45.100 -0.229 0.000 0.777 192 G HN 0.193 nan 8.290 nan 0.000 0.539 193 K N -0.086 120.146 120.400 -0.279 0.000 2.097 193 K HA -0.072 4.246 4.320 -0.003 0.000 0.206 193 K C 2.531 178.854 176.600 -0.463 0.000 1.049 193 K CA 1.073 57.093 56.287 -0.446 0.000 0.933 193 K CB -0.142 32.243 32.500 -0.191 0.000 0.717 193 K HN 0.330 nan 8.250 nan 0.000 0.442 194 Q N 0.561 120.213 119.800 -0.246 0.000 2.050 194 Q HA -0.176 4.162 4.340 -0.003 0.000 0.202 194 Q C 1.991 177.884 176.000 -0.179 0.000 0.980 194 Q CA 1.260 56.960 55.803 -0.172 0.000 0.840 194 Q CB 0.036 28.710 28.738 -0.107 0.000 0.898 194 Q HN 0.130 nan 8.270 nan 0.000 0.424 195 L N 0.215 121.334 121.223 -0.173 0.000 2.046 195 L HA -0.205 4.133 4.340 -0.003 0.000 0.208 195 L C 2.138 178.918 176.870 -0.151 0.000 1.077 195 L CA 1.474 56.237 54.840 -0.129 0.000 0.747 195 L CB -0.580 41.416 42.059 -0.105 0.000 0.896 195 L HN 0.269 nan 8.230 nan 0.000 0.432 196 L N -1.387 119.669 121.223 -0.279 0.000 2.083 196 L HA -0.195 4.143 4.340 -0.003 0.000 0.209 196 L C 2.618 179.312 176.870 -0.293 0.000 1.083 196 L CA 1.056 55.703 54.840 -0.322 0.000 0.752 196 L CB -0.718 40.979 42.059 -0.604 0.000 0.899 196 L HN 0.286 nan 8.230 nan 0.000 0.433 197 A N 0.071 122.682 122.820 -0.348 0.000 1.873 197 A HA -0.131 4.187 4.320 -0.003 0.000 0.215 197 A C 2.502 180.063 177.584 -0.038 0.000 1.186 197 A CA 1.540 53.508 52.037 -0.115 0.000 0.616 197 A CB -0.669 18.292 19.000 -0.065 0.000 0.823 197 A HN 0.377 nan 8.150 nan 0.000 0.442 198 A N -0.627 122.161 122.820 -0.053 0.000 2.070 198 A HA 0.058 4.376 4.320 -0.003 0.000 0.220 198 A C 1.844 179.439 177.584 0.019 0.000 1.159 198 A CA 1.270 53.298 52.037 -0.015 0.000 0.656 198 A CB -0.482 18.502 19.000 -0.026 0.000 0.800 198 A HN 0.464 nan 8.150 nan 0.000 0.453 199 L N -1.642 119.606 121.223 0.040 0.000 2.592 199 L HA 0.292 4.630 4.340 -0.003 0.000 0.227 199 L C 1.363 178.354 176.870 0.203 0.000 1.127 199 L CA 0.364 55.283 54.840 0.131 0.000 0.884 199 L CB -0.114 42.074 42.059 0.214 0.000 1.065 199 L HN 0.494 nan 8.230 nan 0.000 0.457 200 A N -0.691 122.193 122.820 0.105 0.000 2.869 200 A HA -0.267 4.051 4.320 -0.003 0.000 0.280 200 A C 0.587 178.185 177.584 0.023 0.000 1.458 200 A CA 0.593 52.686 52.037 0.093 0.000 0.776 200 A CB -2.483 16.591 19.000 0.125 0.000 1.028 200 A HN 0.502 nan 8.150 nan 0.000 0.547 201 C N 0.352 119.547 119.300 -0.175 0.000 2.601 201 C HA 0.570 5.028 4.460 -0.003 0.000 0.409 201 C C -1.520 173.269 174.990 -0.335 0.000 1.293 201 C CA -1.358 57.196 59.018 -0.773 0.000 2.101 201 C CB -0.348 26.915 27.740 -0.795 0.000 2.639 201 C HN 0.619 nan 8.230 nan 0.000 0.592 202 P HA 0.045 nan 4.420 nan 0.000 0.264 202 P C 0.560 177.711 177.300 -0.248 0.000 1.183 202 P CA 0.606 63.587 63.100 -0.199 0.000 0.763 202 P CB 0.371 31.965 31.700 -0.177 0.000 0.807 203 E N 2.954 123.028 120.200 -0.209 0.000 2.051 203 E HA -0.275 4.073 4.350 -0.003 0.000 0.192 203 E C 1.538 177.815 176.600 -0.538 0.000 0.991 203 E CA 0.941 57.054 56.400 -0.478 0.000 0.799 203 E CB -0.206 29.331 29.700 -0.271 0.000 0.748 203 E HN 0.619 nan 8.360 nan 0.000 0.449 204 H N -0.256 118.640 119.070 -0.289 0.000 2.560 204 H HA -0.094 4.461 4.556 -0.003 0.000 0.283 204 H C 1.633 176.860 175.328 -0.170 0.000 1.028 204 H CA 0.494 56.417 56.048 -0.208 0.000 1.221 204 H CB -0.017 29.673 29.762 -0.120 0.000 1.363 204 H HN 0.210 nan 8.280 nan 0.000 0.594 205 L N 0.627 121.476 121.223 -0.624 0.000 2.509 205 L HA -0.007 4.331 4.340 -0.003 0.000 0.222 205 L C 0.731 177.539 176.870 -0.102 0.000 1.123 205 L CA 0.702 55.309 54.840 -0.388 0.000 0.856 205 L CB -0.398 41.433 42.059 -0.380 0.000 0.985 205 L HN 0.522 nan 8.230 nan 0.000 0.456 206 Y N -3.364 116.835 120.300 -0.167 0.000 2.830 206 Y HA 0.518 5.067 4.550 -0.003 0.000 0.255 206 Y C 0.150 176.002 175.900 -0.081 0.000 1.130 206 Y CA -1.009 57.019 58.100 -0.119 0.000 1.217 206 Y CB -0.339 38.042 38.460 -0.133 0.000 1.296 206 Y HN -0.065 nan 8.280 nan 0.000 0.571 225 V N 0.810 120.633 119.914 -0.151 0.000 2.299 225 V HA -0.117 4.001 4.120 -0.003 0.000 0.244 225 V C 0.938 177.032 176.094 -0.000 0.000 1.002 225 V CA 2.359 64.571 62.300 -0.146 0.000 1.067 225 V CB -1.028 30.648 31.823 -0.246 0.000 0.712 225 V HN 0.688 nan 8.190 nan 0.000 0.505 226 A N -2.958 119.947 122.820 0.141 0.000 2.586 226 A HA 0.642 4.960 4.320 -0.003 0.000 0.291 226 A C -0.672 177.137 177.584 0.375 0.000 1.062 226 A CA -0.285 51.882 52.037 0.218 0.000 0.666 226 A CB 1.034 20.137 19.000 0.173 0.000 1.281 226 A HN 0.983 nan 8.150 nan 0.000 0.421 227 L N -0.094 121.286 121.223 0.262 0.000 3.737 227 L HA -0.167 4.171 4.340 -0.003 0.000 0.418 227 L C 1.574 178.509 176.870 0.107 0.000 1.216 227 L CA 2.191 57.141 54.840 0.184 0.000 0.915 227 L CB -1.698 40.483 42.059 0.204 0.000 1.834 227 L HN 2.717 nan 8.230 nan 0.000 0.943 228 G N -2.609 106.250 108.800 0.098 0.000 2.168 228 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.263 228 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.263 228 G C 0.326 175.264 174.900 0.063 0.000 0.977 228 G CA 0.158 45.295 45.100 0.062 0.000 0.659 228 G HN 0.602 nan 8.290 nan 0.000 0.533 229 V N 2.025 122.005 119.914 0.110 0.000 2.407 229 V HA 0.655 4.773 4.120 -0.003 0.000 0.278 229 V C 0.946 177.080 176.094 0.066 0.000 1.037 229 V CA 0.188 62.550 62.300 0.103 0.000 0.900 229 V CB 1.245 33.186 31.823 0.197 0.000 0.983 229 V HN 0.691 nan 8.190 nan 0.000 0.459 230 T N 1.162 115.740 114.554 0.039 0.000 2.944 230 T HA 0.427 4.775 4.350 -0.003 0.000 0.284 230 T C 0.777 175.483 174.700 0.010 0.000 1.010 230 T CA -0.418 61.692 62.100 0.017 0.000 1.025 230 T CB 0.947 69.858 68.868 0.071 0.000 1.079 230 T HN 0.343 nan 8.240 nan 0.000 0.516 231 Y N 0.493 120.858 120.300 0.107 0.000 2.256 231 Y HA -0.091 4.456 4.550 -0.004 0.000 0.288 231 Y C 2.378 178.330 175.900 0.087 0.000 1.155 231 Y CA 1.484 59.645 58.100 0.102 0.000 1.203 231 Y CB -0.458 38.056 38.460 0.091 0.000 0.980 231 Y HN 0.701 nan 8.280 nan 0.000 0.530 232 D N -0.463 120.064 120.400 0.212 0.000 2.117 232 D HA -0.167 4.471 4.640 -0.003 0.000 0.197 232 D C 1.674 178.049 176.300 0.125 0.000 0.987 232 D CA 1.064 55.151 54.000 0.145 0.000 0.829 232 D CB -0.236 40.629 40.800 0.109 0.000 0.961 232 D HN 0.395 nan 8.370 nan 0.000 0.460 233 N N 0.986 119.752 118.700 0.110 0.000 2.084 233 N HA -0.101 4.637 4.740 -0.003 0.000 0.190 233 N C 2.206 177.797 175.510 0.135 0.000 1.030 233 N CA 0.533 53.644 53.050 0.102 0.000 0.849 233 N CB -0.310 38.219 38.487 0.070 0.000 1.012 233 N HN 0.298 nan 8.380 nan 0.000 0.423 234 I N 1.324 121.973 120.570 0.132 0.000 2.226 234 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 234 I C 1.570 177.807 176.117 0.200 0.000 1.100 234 I CA 1.151 62.543 61.300 0.152 0.000 1.374 234 I CB -0.200 37.893 38.000 0.155 0.000 1.057 234 I HN -0.017 nan 8.210 nan 0.000 0.413 235 D N 0.752 121.265 120.400 0.188 0.000 2.117 235 D HA -0.162 4.476 4.640 -0.003 0.000 0.198 235 D C 1.802 178.172 176.300 0.117 0.000 0.982 235 D CA 1.137 55.223 54.000 0.144 0.000 0.828 235 D CB -0.369 40.500 40.800 0.116 0.000 0.967 235 D HN 0.284 nan 8.370 nan 0.000 0.464 236 D N -0.144 120.326 120.400 0.117 0.000 2.104 236 D HA -0.190 4.448 4.640 -0.003 0.000 0.194 236 D C 1.980 178.334 176.300 0.090 0.000 0.994 236 D CA 0.742 54.792 54.000 0.084 0.000 0.830 236 D CB -0.453 40.395 40.800 0.081 0.000 0.959 236 D HN 0.293 nan 8.370 nan 0.000 0.452 237 Y N 1.412 121.721 120.300 0.015 0.000 2.128 237 Y HA -0.185 4.364 4.550 -0.001 0.000 0.284 237 Y C 2.362 178.254 175.900 -0.012 0.000 1.154 237 Y CA 1.348 59.447 58.100 -0.002 0.000 1.149 237 Y CB -0.355 38.106 38.460 0.002 0.000 0.976 237 Y HN -0.092 nan 8.280 nan 0.000 0.505 238 L N -0.070 121.274 121.223 0.202 0.000 2.191 238 L HA -0.194 4.144 4.340 -0.003 0.000 0.212 238 L C 1.841 178.707 176.870 -0.007 0.000 1.103 238 L CA 1.443 56.342 54.840 0.097 0.000 0.769 238 L CB -0.365 41.762 42.059 0.113 0.000 0.908 238 L HN 0.278 nan 8.230 nan 0.000 0.438 239 E N -0.433 119.763 120.200 -0.007 0.000 2.502 239 E HA 0.031 4.379 4.350 -0.003 0.000 0.194 239 E C 1.253 177.813 176.600 -0.066 0.000 1.062 239 E CA 0.439 56.821 56.400 -0.030 0.000 0.867 239 E CB 0.199 29.893 29.700 -0.010 0.000 0.888 239 E HN 0.510 nan 8.360 nan 0.000 0.510 240 G N 1.827 110.554 108.800 -0.121 0.000 2.143 240 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.249 240 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.249 240 G C 0.119 174.938 174.900 -0.135 0.000 0.981 240 G CA 0.181 45.185 45.100 -0.160 0.000 0.665 240 G HN 0.164 nan 8.290 nan 0.000 0.528 241 K N -0.275 120.063 120.400 -0.102 0.000 2.098 241 K HA 0.441 4.759 4.320 -0.003 0.000 0.244 241 K C 0.081 176.639 176.600 -0.070 0.000 1.014 241 K CA -0.745 55.504 56.287 -0.063 0.000 0.917 241 K CB 0.355 32.842 32.500 -0.022 0.000 1.072 241 K HN 0.135 nan 8.250 nan 0.000 0.477 242 N N 0.483 119.161 118.700 -0.037 0.000 2.499 242 N HA 0.233 4.971 4.740 -0.003 0.000 0.281 242 N C -1.039 174.480 175.510 0.016 0.000 1.098 242 N CA -0.455 52.583 53.050 -0.021 0.000 0.979 242 N CB 1.213 39.691 38.487 -0.016 0.000 1.121 242 N HN 0.346 nan 8.380 nan 0.000 0.466 243 V N -0.021 119.920 119.914 0.045 0.000 3.040 243 V HA 0.759 4.877 4.120 -0.003 0.000 0.312 243 V C -2.507 173.616 176.094 0.048 0.000 1.115 243 V CA -2.342 59.997 62.300 0.065 0.000 0.998 243 V CB 1.404 33.300 31.823 0.122 0.000 1.042 243 V HN 0.448 nan 8.190 nan 0.000 0.433 244 P HA 0.175 nan 4.420 nan 0.000 0.265 244 P C 0.647 177.954 177.300 0.011 0.000 1.187 244 P CA 0.181 63.291 63.100 0.016 0.000 0.766 244 P CB 0.427 32.132 31.700 0.009 0.000 0.820 245 Q N 1.680 121.481 119.800 0.003 0.000 2.062 245 Q HA -0.295 4.043 4.340 -0.003 0.000 0.209 245 Q C 2.066 178.047 176.000 -0.031 0.000 0.996 245 Q CA 1.604 57.403 55.803 -0.006 0.000 0.859 245 Q CB -0.334 28.398 28.738 -0.010 0.000 0.920 245 Q HN 0.593 nan 8.270 nan 0.000 0.415 246 Q N 0.354 120.132 119.800 -0.037 0.000 2.197 246 Q HA -0.147 4.191 4.340 -0.003 0.000 0.207 246 Q C 2.009 177.952 176.000 -0.095 0.000 0.984 246 Q CA 1.737 57.502 55.803 -0.063 0.000 0.869 246 Q CB -0.591 28.119 28.738 -0.048 0.000 0.906 246 Q HN 0.307 nan 8.270 nan 0.000 0.426 247 V N 1.809 121.681 119.914 -0.070 0.000 2.302 247 V HA -0.106 4.012 4.120 -0.003 0.000 0.243 247 V C 2.662 178.677 176.094 -0.132 0.000 1.036 247 V CA 1.601 63.847 62.300 -0.091 0.000 1.020 247 V CB -1.084 30.723 31.823 -0.028 0.000 0.657 247 V HN 0.483 nan 8.190 nan 0.000 0.453 248 A N 1.529 124.314 122.820 -0.057 0.000 1.940 248 A HA -0.259 4.059 4.320 -0.003 0.000 0.219 248 A C 2.265 179.774 177.584 -0.126 0.000 1.176 248 A CA 2.272 54.284 52.037 -0.041 0.000 0.631 248 A CB -0.478 18.602 19.000 0.134 0.000 0.814 248 A HN 0.722 nan 8.150 nan 0.000 0.446 249 R N -0.988 119.441 120.500 -0.118 0.000 2.090 249 R HA -0.020 4.318 4.340 -0.003 0.000 0.228 249 R C 1.754 177.906 176.300 -0.246 0.000 1.110 249 R CA 2.104 58.123 56.100 -0.136 0.000 0.973 249 R CB -1.520 28.718 30.300 -0.103 0.000 0.869 249 R HN 0.241 nan 8.270 nan 0.000 0.440 250 T N 1.232 115.576 114.554 -0.351 0.000 2.777 250 T HA 0.054 4.402 4.350 -0.003 0.000 0.266 250 T C 1.867 176.079 174.700 -0.812 0.000 1.040 250 T CA 1.477 63.194 62.100 -0.637 0.000 1.141 250 T CB -0.198 68.241 68.868 -0.716 0.000 0.868 250 T HN 0.127 nan 8.240 nan 0.000 0.444 251 I N 1.114 121.355 120.570 -0.549 0.000 2.179 251 I HA -0.177 3.991 4.170 -0.003 0.000 0.242 251 I C 2.568 178.544 176.117 -0.235 0.000 1.088 251 I CA 1.478 62.561 61.300 -0.361 0.000 1.357 251 I CB -0.370 37.322 38.000 -0.513 0.000 1.051 251 I HN 0.345 nan 8.210 nan 0.000 0.409 252 E N 0.320 120.371 120.200 -0.249 0.000 2.204 252 E HA -0.222 4.126 4.350 -0.003 0.000 0.194 252 E C 1.711 178.319 176.600 0.013 0.000 0.989 252 E CA 1.009 57.362 56.400 -0.079 0.000 0.824 252 E CB -0.183 29.489 29.700 -0.046 0.000 0.756 252 E HN 0.422 nan 8.360 nan 0.000 0.477 253 N N 0.298 118.937 118.700 -0.102 0.000 2.135 253 N HA -0.156 4.582 4.740 -0.003 0.000 0.186 253 N C 1.350 176.898 175.510 0.064 0.000 1.027 253 N CA 1.083 54.096 53.050 -0.062 0.000 0.849 253 N CB -0.049 38.323 38.487 -0.192 0.000 1.002 253 N HN 0.165 nan 8.380 nan 0.000 0.425 254 W N 0.484 121.755 121.300 -0.049 0.000 2.338 254 W HA -0.148 4.510 4.660 -0.004 0.000 0.304 254 W C 2.098 178.574 176.519 -0.073 0.000 1.212 254 W CA 0.760 58.039 57.345 -0.110 0.000 1.264 254 W CB -1.539 27.755 29.460 -0.277 0.000 1.142 254 W HN 0.184 nan 8.180 nan 0.000 0.512 255 Y N 0.642 121.004 120.300 0.103 0.000 2.070 255 Y HA -0.290 4.258 4.550 -0.002 0.000 0.280 255 Y C 2.385 178.325 175.900 0.067 0.000 1.148 255 Y CA 2.120 60.248 58.100 0.047 0.000 1.125 255 Y CB -0.880 37.596 38.460 0.028 0.000 0.975 255 Y HN -0.257 nan 8.280 nan 0.000 0.492 256 L N 1.009 122.337 121.223 0.176 0.000 2.079 256 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 256 L C 2.477 179.397 176.870 0.085 0.000 1.081 256 L CA 2.097 57.005 54.840 0.113 0.000 0.752 256 L CB -1.142 41.018 42.059 0.169 0.000 0.896 256 L HN 0.262 nan 8.230 nan 0.000 0.433 257 K N -0.562 119.901 120.400 0.106 0.000 2.211 257 K HA -0.109 4.209 4.320 -0.003 0.000 0.203 257 K C 1.361 178.053 176.600 0.154 0.000 1.050 257 K CA 1.557 57.927 56.287 0.137 0.000 0.945 257 K CB 0.042 32.636 32.500 0.156 0.000 0.732 257 K HN 0.482 nan 8.250 nan 0.000 0.451 258 T N -2.221 112.341 114.554 0.012 0.000 3.186 258 T HA 0.101 4.449 4.350 -0.003 0.000 0.257 258 T C 1.078 175.614 174.700 -0.273 0.000 1.029 258 T CA -0.167 61.841 62.100 -0.153 0.000 0.916 258 T CB 0.558 69.267 68.868 -0.264 0.000 1.041 258 T HN 0.131 nan 8.240 nan 0.000 0.562 259 E N 2.771 122.890 120.200 -0.135 0.000 2.160 259 E HA -0.253 4.095 4.350 -0.003 0.000 0.195 259 E C 2.021 178.526 176.600 -0.158 0.000 0.991 259 E CA 1.626 57.906 56.400 -0.201 0.000 0.810 259 E CB -0.468 29.198 29.700 -0.056 0.000 0.742 259 E HN 0.860 nan 8.360 nan 0.000 0.466 260 H N -0.289 118.797 119.070 0.026 0.000 2.521 260 H HA 0.046 4.600 4.556 -0.003 0.000 0.286 260 H C 1.322 176.626 175.328 -0.041 0.000 1.034 260 H CA 1.197 57.289 56.048 0.074 0.000 1.278 260 H CB -0.064 29.786 29.762 0.146 0.000 1.386 260 H HN 0.150 nan 8.280 nan 0.000 0.567 261 K N 0.766 120.753 120.400 -0.688 0.000 2.296 261 K HA 0.074 4.392 4.320 -0.003 0.000 0.200 261 K C 1.733 178.272 176.600 -0.102 0.000 1.048 261 K CA 0.344 56.346 56.287 -0.474 0.000 0.966 261 K CB 0.309 32.393 32.500 -0.693 0.000 0.754 261 K HN 0.254 nan 8.250 nan 0.000 0.466 262 R N 0.521 120.951 120.500 -0.117 0.000 2.388 262 R HA 0.164 4.502 4.340 -0.003 0.000 0.247 262 R C 0.072 176.317 176.300 -0.091 0.000 0.931 262 R CA 0.029 56.109 56.100 -0.034 0.000 1.082 262 R CB 0.453 30.732 30.300 -0.036 0.000 1.135 262 R HN -0.019 nan 8.270 nan 0.000 0.525 263 R N 0.118 120.552 120.500 -0.111 0.000 2.837 263 R HA 0.389 4.727 4.340 -0.003 0.000 0.271 263 R C -2.621 173.691 176.300 0.020 0.000 0.993 263 R CA -1.967 54.074 56.100 -0.098 0.000 0.931 263 R CB 1.389 31.522 30.300 -0.279 0.000 1.206 263 R HN -0.115 nan 8.270 nan 0.000 0.474 264 P HA 0.166 nan 4.420 nan 0.000 0.274 264 P C -2.489 174.914 177.300 0.172 0.000 1.260 264 P CA -1.136 62.039 63.100 0.125 0.000 0.793 264 P CB -0.115 31.652 31.700 0.111 0.000 1.048 265 P HA 0.029 nan 4.420 nan 0.000 0.264 265 P C -0.253 177.157 177.300 0.183 0.000 1.183 265 P CA 0.536 63.744 63.100 0.179 0.000 0.763 265 P CB 0.038 31.823 31.700 0.142 0.000 0.807 266 I N 2.075 122.749 120.570 0.172 0.000 2.648 266 I HA 0.097 4.265 4.170 -0.003 0.000 0.284 266 I C 1.279 177.452 176.117 0.093 0.000 1.153 266 I CA 0.590 61.990 61.300 0.166 0.000 1.426 266 I CB 0.248 38.241 38.000 -0.010 0.000 1.381 266 I HN 0.430 nan 8.210 nan 0.000 0.571 267 T N 1.551 116.189 114.554 0.140 0.000 2.888 267 T HA 0.319 4.667 4.350 -0.003 0.000 0.288 267 T C 0.918 175.623 174.700 0.008 0.000 1.063 267 T CA -0.491 61.641 62.100 0.053 0.000 1.010 267 T CB 1.565 70.498 68.868 0.107 0.000 1.214 267 T HN 0.389 nan 8.240 nan 0.000 0.533 268 V N -1.214 118.573 119.914 -0.211 0.000 3.026 268 V HA 0.089 4.207 4.120 -0.003 0.000 0.265 268 V C 1.546 177.502 176.094 -0.231 0.000 1.121 268 V CA 1.090 63.238 62.300 -0.253 0.000 1.142 268 V CB -1.651 29.919 31.823 -0.422 0.000 0.730 268 V HN 0.732 nan 8.190 nan 0.000 0.503 269 F N 0.360 120.384 119.950 0.123 0.000 2.754 269 F HA 0.343 4.868 4.527 -0.003 0.000 0.297 269 F C 1.173 177.046 175.800 0.122 0.000 1.122 269 F CA -0.918 57.144 58.000 0.103 0.000 1.400 269 F CB -0.370 38.685 39.000 0.091 0.000 1.117 269 F HN 0.202 nan 8.300 nan 0.000 0.587 270 D N 0.891 121.481 120.400 0.318 0.000 2.329 270 D HA 0.101 4.739 4.640 -0.003 0.000 0.246 270 D C 0.578 176.908 176.300 0.049 0.000 1.111 270 D CA 0.322 54.503 54.000 0.301 0.000 0.941 270 D CB 1.213 42.293 40.800 0.467 0.000 1.169 270 D HN 0.264 nan 8.370 nan 0.000 0.441 271 D N -0.244 120.097 120.400 -0.097 0.000 2.460 271 D HA -0.089 4.549 4.640 -0.003 0.000 0.263 271 D C 1.632 177.641 176.300 -0.484 0.000 1.209 271 D CA -0.125 53.605 54.000 -0.450 0.000 0.818 271 D CB -0.625 40.044 40.800 -0.219 0.000 1.239 271 D HN 0.421 nan 8.370 nan 0.000 0.530 272 F N 1.546 121.429 119.950 -0.112 0.000 2.236 272 F HA -0.057 4.468 4.527 -0.003 0.000 0.302 272 F C 1.981 177.790 175.800 0.014 0.000 1.073 272 F CA 0.613 58.606 58.000 -0.011 0.000 1.336 272 F CB -0.901 38.154 39.000 0.091 0.000 1.040 272 F HN 0.099 nan 8.300 nan 0.000 0.507 273 W N 1.641 122.474 121.300 -0.778 0.000 3.197 273 W HA 0.326 4.984 4.660 -0.003 0.000 0.274 273 W C -0.135 176.253 176.519 -0.218 0.000 1.297 273 W CA -0.670 56.389 57.345 -0.477 0.000 1.662 273 W CB -0.810 28.241 29.460 -0.681 0.000 1.106 273 W HN -0.052 nan 8.180 nan 0.000 0.663 274 K N 2.693 122.578 120.400 -0.860 0.000 2.326 274 K HA 0.130 4.448 4.320 -0.003 0.000 0.275 274 K C 0.241 176.687 176.600 -0.256 0.000 1.018 274 K CA -0.097 55.753 56.287 -0.728 0.000 0.962 274 K CB 0.498 32.487 32.500 -0.852 0.000 0.953 274 K HN -0.260 nan 8.250 nan 0.000 0.475 275 K N 0.000 120.314 120.400 -0.144 0.000 2.780 275 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 275 K CA 0.000 56.254 56.287 -0.054 0.000 0.838 275 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 275 K HN 0.000 nan 8.250 nan 0.000 0.543