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 2qut_1_C DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD 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 KYTPSGQAXX DATA SEQUENCE XXXXXXXXSN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.214 177.300 -0.143 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 H N 0.615 119.634 119.070 -0.086 0.000 2.469 2 H HA 0.604 5.160 4.556 -0.001 0.000 0.342 2 H C -0.121 174.966 175.328 -0.401 0.000 1.115 2 H CA -0.258 55.662 56.048 -0.213 0.000 1.204 2 H CB 1.912 31.546 29.762 -0.213 0.000 1.492 2 H HN -0.076 nan 8.280 nan 0.000 0.499 3 S N 2.311 117.822 115.700 -0.316 0.000 2.545 3 S HA 0.162 4.631 4.470 -0.001 0.000 0.275 3 S C -0.609 173.683 174.600 -0.515 0.000 1.299 3 S CA -0.555 57.439 58.200 -0.343 0.000 1.048 3 S CB 0.138 63.222 63.200 -0.193 0.000 0.938 3 S HN 0.658 nan 8.310 nan 0.000 0.496 4 H N 4.017 123.019 119.070 -0.112 0.000 2.380 4 H HA 0.291 4.847 4.556 0.000 0.000 0.231 4 H C -2.421 172.838 175.328 -0.114 0.000 1.415 4 H CA -1.645 54.349 56.048 -0.089 0.000 1.433 4 H CB -0.148 29.565 29.762 -0.082 0.000 1.544 4 H HN 0.530 nan 8.280 nan 0.000 0.503 5 P HA -0.116 nan 4.420 nan 0.000 0.252 5 P C 0.847 178.132 177.300 -0.025 0.000 1.126 5 P CA 0.360 63.435 63.100 -0.042 0.000 0.777 5 P CB 0.583 32.261 31.700 -0.038 0.000 0.711 6 A N 4.105 126.908 122.820 -0.028 0.000 2.016 6 A HA 0.097 4.417 4.320 -0.001 0.000 0.217 6 A C 0.711 178.284 177.584 -0.019 0.000 1.162 6 A CA 0.955 52.991 52.037 -0.001 0.000 0.662 6 A CB -0.095 18.930 19.000 0.042 0.000 0.812 6 A HN 0.501 nan 8.150 nan 0.000 0.450 7 L N -0.296 120.895 121.223 -0.052 0.000 2.388 7 L HA 0.417 4.756 4.340 -0.001 0.000 0.264 7 L C 0.191 176.998 176.870 -0.105 0.000 0.998 7 L CA -0.837 53.950 54.840 -0.088 0.000 0.817 7 L CB 2.354 44.322 42.059 -0.152 0.000 1.338 7 L HN 0.215 nan 8.230 nan 0.000 0.414 8 T N -2.386 112.113 114.554 -0.092 0.000 2.847 8 T HA 0.346 4.695 4.350 -0.001 0.000 0.279 8 T C -2.114 172.519 174.700 -0.112 0.000 0.984 8 T CA -1.780 60.270 62.100 -0.082 0.000 0.988 8 T CB 1.523 70.359 68.868 -0.054 0.000 1.040 8 T HN 0.298 nan 8.240 nan 0.000 0.528 9 P HA -0.051 nan 4.420 nan 0.000 0.218 9 P C 1.150 178.403 177.300 -0.079 0.000 1.148 9 P CA 0.939 63.984 63.100 -0.092 0.000 0.822 9 P CB 0.074 31.740 31.700 -0.057 0.000 0.784 10 E N -0.546 119.619 120.200 -0.058 0.000 2.072 10 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 10 E C 2.128 178.703 176.600 -0.042 0.000 0.985 10 E CA 1.181 57.558 56.400 -0.039 0.000 0.801 10 E CB -0.884 28.799 29.700 -0.027 0.000 0.750 10 E HN 0.371 nan 8.360 nan 0.000 0.452 11 Q N 0.434 120.198 119.800 -0.060 0.000 2.124 11 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 11 Q C 2.029 177.980 176.000 -0.082 0.000 0.977 11 Q CA 1.230 57.000 55.803 -0.056 0.000 0.850 11 Q CB -0.108 28.593 28.738 -0.062 0.000 0.901 11 Q HN 0.174 nan 8.270 nan 0.000 0.429 12 K N 0.858 121.140 120.400 -0.196 0.000 2.057 12 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 12 K C 2.087 178.680 176.600 -0.012 0.000 1.049 12 K CA 1.118 57.188 56.287 -0.362 0.000 0.931 12 K CB -0.091 32.001 32.500 -0.680 0.000 0.714 12 K HN 0.038 nan 8.250 nan 0.000 0.440 13 K N 1.581 121.974 120.400 -0.011 0.000 2.032 13 K HA -0.251 4.068 4.320 -0.001 0.000 0.209 13 K C 2.142 178.780 176.600 0.064 0.000 1.048 13 K CA 1.838 58.150 56.287 0.041 0.000 0.927 13 K CB 0.002 32.505 32.500 0.006 0.000 0.712 13 K HN 0.163 nan 8.250 nan 0.000 0.441 14 E N 0.608 120.835 120.200 0.045 0.000 2.058 14 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 14 E C 2.098 178.753 176.600 0.092 0.000 0.997 14 E CA 1.319 57.752 56.400 0.055 0.000 0.801 14 E CB -0.117 29.606 29.700 0.039 0.000 0.746 14 E HN 0.348 nan 8.360 nan 0.000 0.450 15 L N 0.458 121.757 121.223 0.126 0.000 2.046 15 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 15 L C 2.854 179.841 176.870 0.196 0.000 1.077 15 L CA 1.267 56.210 54.840 0.171 0.000 0.747 15 L CB -0.500 41.705 42.059 0.243 0.000 0.896 15 L HN 0.193 nan 8.230 nan 0.000 0.432 16 S N -0.326 115.535 115.700 0.267 0.000 2.355 16 S HA -0.197 4.272 4.470 -0.001 0.000 0.222 16 S C 1.648 176.406 174.600 0.264 0.000 1.031 16 S CA 1.581 59.942 58.200 0.269 0.000 0.993 16 S CB -0.204 63.160 63.200 0.273 0.000 0.859 16 S HN 0.387 nan 8.310 nan 0.000 0.453 17 D N 1.290 121.770 120.400 0.133 0.000 2.117 17 D HA -0.050 4.589 4.640 -0.001 0.000 0.197 17 D C 1.887 178.247 176.300 0.099 0.000 0.987 17 D CA 1.160 55.207 54.000 0.078 0.000 0.829 17 D CB -0.427 40.395 40.800 0.036 0.000 0.961 17 D HN 0.466 nan 8.370 nan 0.000 0.460 18 I N 1.114 121.738 120.570 0.090 0.000 2.142 18 I HA -0.270 3.899 4.170 -0.001 0.000 0.240 18 I C 2.501 178.630 176.117 0.020 0.000 1.078 18 I CA 1.149 62.487 61.300 0.062 0.000 1.343 18 I CB -0.302 37.746 38.000 0.080 0.000 1.046 18 I HN -0.069 nan 8.210 nan 0.000 0.405 19 A N 0.222 123.056 122.820 0.023 0.000 1.908 19 A HA -0.282 4.038 4.320 -0.001 0.000 0.218 19 A C 2.065 179.574 177.584 -0.126 0.000 1.181 19 A CA 2.024 54.011 52.037 -0.084 0.000 0.627 19 A CB -1.093 17.850 19.000 -0.095 0.000 0.818 19 A HN 0.460 nan 8.150 nan 0.000 0.445 20 H N -0.761 118.269 119.070 -0.068 0.000 2.389 20 H HA 0.018 4.573 4.556 -0.001 0.000 0.299 20 H C 2.314 177.598 175.328 -0.075 0.000 1.081 20 H CA 1.548 57.558 56.048 -0.064 0.000 1.345 20 H CB -0.027 29.713 29.762 -0.037 0.000 1.393 20 H HN 0.420 nan 8.280 nan 0.000 0.520 21 R N 0.059 120.589 120.500 0.049 0.000 2.092 21 R HA -0.073 4.266 4.340 -0.001 0.000 0.231 21 R C 2.108 178.364 176.300 -0.074 0.000 1.119 21 R CA 1.356 57.453 56.100 -0.004 0.000 0.970 21 R CB -0.241 30.061 30.300 0.003 0.000 0.864 21 R HN 0.354 nan 8.270 nan 0.000 0.440 22 I N 0.757 121.241 120.570 -0.143 0.000 2.226 22 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 22 I C 1.763 177.726 176.117 -0.257 0.000 1.100 22 I CA 1.154 62.303 61.300 -0.253 0.000 1.374 22 I CB -0.055 37.683 38.000 -0.437 0.000 1.057 22 I HN 0.028 nan 8.210 nan 0.000 0.413 23 V N -1.442 118.338 119.914 -0.225 0.000 3.099 23 V HA 0.549 4.668 4.120 -0.001 0.000 0.356 23 V C 0.829 176.843 176.094 -0.133 0.000 1.364 23 V CA -0.797 61.373 62.300 -0.217 0.000 1.229 23 V CB -1.035 30.649 31.823 -0.233 0.000 1.227 23 V HN 0.159 nan 8.190 nan 0.000 0.493 24 A N 1.467 124.232 122.820 -0.091 0.000 2.507 24 A HA 0.469 4.788 4.320 -0.001 0.000 0.235 24 A C -1.943 175.618 177.584 -0.038 0.000 1.070 24 A CA -0.739 51.275 52.037 -0.038 0.000 0.768 24 A CB -0.686 18.301 19.000 -0.022 0.000 1.011 24 A HN 0.501 nan 8.150 nan 0.000 0.502 25 P HA 0.117 nan 4.420 nan 0.000 0.259 25 P C 1.029 178.330 177.300 0.002 0.000 1.163 25 P CA 2.275 65.374 63.100 -0.001 0.000 0.760 25 P CB 0.200 31.904 31.700 0.007 0.000 0.762 26 G N 2.143 110.952 108.800 0.016 0.000 2.179 26 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.260 26 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.260 26 G C 0.009 174.935 174.900 0.044 0.000 0.977 26 G CA -0.070 45.054 45.100 0.040 0.000 0.641 26 G HN 0.541 nan 8.290 nan 0.000 0.533 27 K N 0.142 120.525 120.400 -0.028 0.000 2.156 27 K HA 0.672 4.991 4.320 -0.001 0.000 0.254 27 K C 0.489 176.868 176.600 -0.368 0.000 0.950 27 K CA -0.201 56.021 56.287 -0.108 0.000 0.849 27 K CB 2.114 34.545 32.500 -0.116 0.000 1.100 27 K HN 0.341 nan 8.250 nan 0.000 0.434 28 G N 1.230 109.587 108.800 -0.737 0.000 3.086 28 G HA2 0.657 4.616 3.960 -0.001 0.000 0.282 28 G HA3 0.657 4.616 3.960 -0.001 0.000 0.282 28 G C -1.193 173.091 174.900 -1.027 0.000 1.343 28 G CA -0.790 43.269 45.100 -1.735 0.000 0.895 28 G HN 0.446 nan 8.290 nan 0.000 0.557 29 I N 0.391 120.415 120.570 -0.910 0.000 2.433 29 I HA 0.328 4.497 4.170 -0.001 0.000 0.292 29 I C -0.943 175.208 176.117 0.056 0.000 1.001 29 I CA -0.773 60.368 61.300 -0.265 0.000 1.119 29 I CB 2.159 40.046 38.000 -0.188 0.000 1.289 29 I HN 0.297 nan 8.210 nan 0.000 0.438 30 L N 6.896 128.205 121.223 0.145 0.000 2.260 30 L HA 0.586 4.925 4.340 -0.001 0.000 0.289 30 L C 0.122 177.073 176.870 0.135 0.000 1.057 30 L CA 0.012 54.975 54.840 0.205 0.000 0.811 30 L CB 0.839 43.001 42.059 0.171 0.000 1.184 30 L HN 0.669 nan 8.230 nan 0.000 0.429 31 A N 4.998 127.912 122.820 0.156 0.000 2.478 31 A HA 0.694 5.014 4.320 -0.001 0.000 0.327 31 A C 0.601 178.227 177.584 0.070 0.000 1.431 31 A CA 0.109 52.218 52.037 0.120 0.000 1.014 31 A CB -0.033 19.057 19.000 0.150 0.000 1.143 31 A HN 1.087 nan 8.150 nan 0.000 0.532 32 A N 2.723 125.553 122.820 0.016 0.000 2.701 32 A HA 0.311 4.630 4.320 -0.001 0.000 0.297 32 A C 0.581 178.167 177.584 0.004 0.000 1.197 32 A CA 0.176 52.197 52.037 -0.025 0.000 0.963 32 A CB -0.099 18.816 19.000 -0.141 0.000 1.175 32 A HN 0.735 nan 8.150 nan 0.000 0.531 33 D N -0.002 120.421 120.400 0.038 0.000 2.519 33 D HA 0.043 4.682 4.640 -0.001 0.000 0.238 33 D C -0.582 175.750 176.300 0.053 0.000 1.192 33 D CA -0.087 53.965 54.000 0.087 0.000 0.835 33 D CB -0.050 40.800 40.800 0.082 0.000 0.975 33 D HN 0.344 nan 8.370 nan 0.000 0.490 34 E N 1.035 121.221 120.200 -0.023 0.000 2.376 34 E HA 0.127 4.476 4.350 -0.001 0.000 0.266 34 E C 0.652 176.982 176.600 -0.450 0.000 1.009 34 E CA -0.197 56.120 56.400 -0.139 0.000 0.902 34 E CB 0.824 30.481 29.700 -0.071 0.000 0.972 34 E HN 0.286 nan 8.360 nan 0.000 0.439 35 S N 1.760 117.058 115.700 -0.669 0.000 2.617 35 S HA 0.064 4.533 4.470 -0.001 0.000 0.259 35 S C 1.093 175.250 174.600 -0.739 0.000 1.301 35 S CA -0.310 57.063 58.200 -1.378 0.000 0.984 35 S CB 0.850 63.607 63.200 -0.738 0.000 0.954 35 S HN 0.513 nan 8.310 nan 0.000 0.572 36 T N 1.328 115.528 114.554 -0.590 0.000 2.635 36 T HA -0.058 4.291 4.350 -0.001 0.000 0.267 36 T C 2.056 176.672 174.700 -0.140 0.000 1.040 36 T CA 1.810 63.790 62.100 -0.201 0.000 1.156 36 T CB -1.326 67.519 68.868 -0.039 0.000 0.863 36 T HN 0.864 nan 8.240 nan 0.000 0.430 37 G N 0.314 109.035 108.800 -0.132 0.000 2.422 37 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.218 37 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.218 37 G C 1.864 176.708 174.900 -0.093 0.000 1.146 37 G CA 1.215 46.264 45.100 -0.086 0.000 0.769 37 G HN 0.528 nan 8.290 nan 0.000 0.547 38 S N 0.036 115.656 115.700 -0.134 0.000 2.357 38 S HA -0.075 4.394 4.470 -0.001 0.000 0.221 38 S C 2.287 176.837 174.600 -0.084 0.000 1.031 38 S CA 1.071 59.207 58.200 -0.107 0.000 0.982 38 S CB -0.242 62.879 63.200 -0.131 0.000 0.853 38 S HN 0.180 nan 8.310 nan 0.000 0.458 39 I N 2.064 122.574 120.570 -0.100 0.000 2.614 39 I HA 0.074 4.244 4.170 -0.001 0.000 0.258 39 I C 2.212 178.306 176.117 -0.038 0.000 1.189 39 I CA 0.908 62.179 61.300 -0.049 0.000 1.462 39 I CB -0.765 37.220 38.000 -0.026 0.000 1.092 39 I HN 0.327 nan 8.210 nan 0.000 0.442 40 A N 0.209 123.001 122.820 -0.046 0.000 1.940 40 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 40 A C 2.347 179.908 177.584 -0.039 0.000 1.176 40 A CA 1.879 53.895 52.037 -0.034 0.000 0.631 40 A CB -0.562 18.417 19.000 -0.034 0.000 0.814 40 A HN 0.456 nan 8.150 nan 0.000 0.446 41 K N -0.905 119.470 120.400 -0.042 0.000 2.057 41 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 41 K C 2.257 178.831 176.600 -0.044 0.000 1.049 41 K CA 1.158 57.421 56.287 -0.040 0.000 0.931 41 K CB -0.160 32.318 32.500 -0.035 0.000 0.714 41 K HN 0.261 nan 8.250 nan 0.000 0.440 42 R N 1.015 121.487 120.500 -0.045 0.000 2.075 42 R HA -0.043 4.296 4.340 -0.001 0.000 0.232 42 R C 2.327 178.577 176.300 -0.083 0.000 1.126 42 R CA 1.113 57.179 56.100 -0.057 0.000 0.963 42 R CB -0.877 29.390 30.300 -0.054 0.000 0.858 42 R HN 0.251 nan 8.270 nan 0.000 0.435 43 L N 0.858 122.034 121.223 -0.078 0.000 2.141 43 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 43 L C 2.753 179.563 176.870 -0.100 0.000 1.094 43 L CA 1.093 55.878 54.840 -0.092 0.000 0.763 43 L CB -0.439 41.593 42.059 -0.045 0.000 0.908 43 L HN 0.265 nan 8.230 nan 0.000 0.437 44 Q N 0.264 120.020 119.800 -0.074 0.000 2.167 44 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 44 Q C 2.274 178.229 176.000 -0.074 0.000 0.970 44 Q CA 1.705 57.467 55.803 -0.069 0.000 0.855 44 Q CB 0.083 28.791 28.738 -0.051 0.000 0.911 44 Q HN 0.566 nan 8.270 nan 0.000 0.438 45 S N 0.397 116.055 115.700 -0.070 0.000 2.474 45 S HA -0.102 4.367 4.470 -0.001 0.000 0.235 45 S C 1.521 176.074 174.600 -0.079 0.000 0.997 45 S CA 0.907 59.069 58.200 -0.064 0.000 0.949 45 S CB -0.477 62.693 63.200 -0.051 0.000 0.766 45 S HN 0.589 nan 8.310 nan 0.000 0.517 46 I N -2.979 117.524 120.570 -0.112 0.000 3.707 46 I HA 0.591 4.760 4.170 -0.001 0.000 0.330 46 I C 0.789 176.799 176.117 -0.179 0.000 1.572 46 I CA -0.405 60.806 61.300 -0.147 0.000 1.104 46 I CB -0.295 37.589 38.000 -0.194 0.000 1.240 46 I HN 0.162 nan 8.210 nan 0.000 0.475 47 G N 2.116 110.834 108.800 -0.136 0.000 2.386 47 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.295 47 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.295 47 G C -0.085 174.714 174.900 -0.168 0.000 0.979 47 G CA 0.810 45.833 45.100 -0.129 0.000 1.193 47 G HN 0.536 nan 8.290 nan 0.000 0.508 48 T N -0.090 114.356 114.554 -0.179 0.000 2.848 48 T HA 0.430 4.780 4.350 -0.001 0.000 0.285 48 T C 0.068 174.701 174.700 -0.113 0.000 0.995 48 T CA -0.593 61.385 62.100 -0.204 0.000 0.970 48 T CB 2.054 70.713 68.868 -0.349 0.000 0.976 48 T HN 0.472 nan 8.240 nan 0.000 0.441 49 E N 2.325 122.476 120.200 -0.081 0.000 2.414 49 E HA -0.001 4.348 4.350 -0.001 0.000 0.263 49 E C 0.009 176.608 176.600 -0.003 0.000 1.000 49 E CA -0.248 56.130 56.400 -0.037 0.000 0.914 49 E CB 0.386 30.071 29.700 -0.025 0.000 0.948 49 E HN 0.437 nan 8.360 nan 0.000 0.444 50 N N 3.440 122.144 118.700 0.006 0.000 2.807 50 N HA 0.036 4.775 4.740 -0.001 0.000 0.259 50 N C -1.355 174.186 175.510 0.051 0.000 1.149 50 N CA -0.134 52.935 53.050 0.032 0.000 1.042 50 N CB 0.256 38.752 38.487 0.015 0.000 1.367 50 N HN 0.421 nan 8.380 nan 0.000 0.516 51 T N -1.407 113.193 114.554 0.076 0.000 2.940 51 T HA 0.270 4.619 4.350 -0.001 0.000 0.288 51 T C 0.987 175.758 174.700 0.118 0.000 1.033 51 T CA -0.838 61.312 62.100 0.083 0.000 1.033 51 T CB 1.724 70.636 68.868 0.072 0.000 1.079 51 T HN 0.381 nan 8.240 nan 0.000 0.496 52 E N 0.123 120.392 120.200 0.116 0.000 2.118 52 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 52 E C 1.706 178.406 176.600 0.167 0.000 0.992 52 E CA 1.153 57.638 56.400 0.142 0.000 0.804 52 E CB 0.034 29.810 29.700 0.126 0.000 0.741 52 E HN 0.670 nan 8.360 nan 0.000 0.458 53 E N 0.698 120.989 120.200 0.151 0.000 2.077 53 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 53 E C 1.821 178.573 176.600 0.254 0.000 0.989 53 E CA 0.777 57.283 56.400 0.177 0.000 0.800 53 E CB -0.234 29.544 29.700 0.130 0.000 0.746 53 E HN 0.300 nan 8.360 nan 0.000 0.452 54 N N 0.559 119.409 118.700 0.250 0.000 2.188 54 N HA -0.103 4.637 4.740 -0.001 0.000 0.184 54 N C 1.875 177.644 175.510 0.432 0.000 1.018 54 N CA 0.731 54.010 53.050 0.382 0.000 0.858 54 N CB -0.214 38.457 38.487 0.308 0.000 0.989 54 N HN 0.180 nan 8.380 nan 0.000 0.426 55 R N 0.740 121.425 120.500 0.307 0.000 2.075 55 R HA -0.001 4.339 4.340 -0.001 0.000 0.232 55 R C 2.293 178.748 176.300 0.258 0.000 1.126 55 R CA 0.762 57.031 56.100 0.282 0.000 0.963 55 R CB -0.207 30.222 30.300 0.215 0.000 0.858 55 R HN 0.218 nan 8.270 nan 0.000 0.435 56 R N 0.245 120.908 120.500 0.271 0.000 2.073 56 R HA -0.166 4.174 4.340 -0.001 0.000 0.234 56 R C 2.108 178.562 176.300 0.257 0.000 1.134 56 R CA 1.541 57.825 56.100 0.305 0.000 0.952 56 R CB -0.328 30.139 30.300 0.278 0.000 0.850 56 R HN 0.138 nan 8.270 nan 0.000 0.433 57 F N 0.349 120.371 119.950 0.120 0.000 2.126 57 F HA -0.266 4.261 4.527 -0.001 0.000 0.299 57 F C 2.075 177.757 175.800 -0.198 0.000 1.096 57 F CA 1.648 59.660 58.000 0.020 0.000 1.255 57 F CB -0.513 38.546 39.000 0.098 0.000 0.997 57 F HN 0.100 nan 8.300 nan 0.000 0.479 58 Y N 0.987 121.121 120.300 -0.278 0.000 2.163 58 Y HA -0.170 4.379 4.550 -0.001 0.000 0.288 58 Y C 2.473 178.090 175.900 -0.473 0.000 1.136 58 Y CA 1.726 59.462 58.100 -0.606 0.000 1.147 58 Y CB -0.689 37.560 38.460 -0.352 0.000 0.987 58 Y HN -0.135 nan 8.280 nan 0.000 0.509 59 R N 0.559 120.777 120.500 -0.470 0.000 2.096 59 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 59 R C 2.421 178.246 176.300 -0.791 0.000 1.127 59 R CA 1.739 57.440 56.100 -0.666 0.000 0.968 59 R CB -0.938 29.066 30.300 -0.494 0.000 0.861 59 R HN 0.629 nan 8.270 nan 0.000 0.440 60 Q N 0.310 119.762 119.800 -0.579 0.000 2.084 60 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 60 Q C 2.002 177.700 176.000 -0.503 0.000 0.978 60 Q CA 1.584 57.135 55.803 -0.421 0.000 0.844 60 Q CB -0.234 28.446 28.738 -0.096 0.000 0.898 60 Q HN 0.437 nan 8.270 nan 0.000 0.426 61 L N 0.228 121.051 121.223 -0.666 0.000 2.013 61 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 61 L C 2.143 178.710 176.870 -0.506 0.000 1.073 61 L CA 1.409 55.879 54.840 -0.616 0.000 0.753 61 L CB -0.166 41.458 42.059 -0.724 0.000 0.890 61 L HN 0.362 nan 8.230 nan 0.000 0.432 62 L N -0.841 119.971 121.223 -0.685 0.000 2.044 62 L HA -0.192 4.148 4.340 -0.001 0.000 0.205 62 L C 2.503 179.071 176.870 -0.505 0.000 1.075 62 L CA 0.949 55.323 54.840 -0.775 0.000 0.747 62 L CB -0.503 40.946 42.059 -1.015 0.000 0.903 62 L HN 0.290 nan 8.230 nan 0.000 0.435 63 L N -0.289 120.647 121.223 -0.479 0.000 2.131 63 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 63 L C 2.218 178.994 176.870 -0.156 0.000 1.092 63 L CA 1.655 56.306 54.840 -0.317 0.000 0.759 63 L CB -0.896 40.888 42.059 -0.459 0.000 0.903 63 L HN 0.443 nan 8.230 nan 0.000 0.435 64 T N -2.716 111.743 114.554 -0.158 0.000 3.206 64 T HA 0.463 4.812 4.350 -0.001 0.000 0.253 64 T C 0.711 175.387 174.700 -0.040 0.000 1.042 64 T CA -0.078 61.978 62.100 -0.073 0.000 0.931 64 T CB -0.112 68.715 68.868 -0.068 0.000 1.029 64 T HN 0.182 nan 8.240 nan 0.000 0.564 65 A N 2.527 125.344 122.820 -0.005 0.000 2.507 65 A HA 0.392 4.711 4.320 -0.001 0.000 0.235 65 A C 0.553 178.158 177.584 0.035 0.000 1.070 65 A CA -0.281 51.791 52.037 0.058 0.000 0.768 65 A CB -0.334 18.801 19.000 0.225 0.000 1.011 65 A HN 0.797 nan 8.150 nan 0.000 0.502 66 D N 0.344 120.758 120.400 0.022 0.000 2.364 66 D HA 0.016 4.655 4.640 -0.001 0.000 0.236 66 D C 0.076 176.381 176.300 0.007 0.000 1.221 66 D CA 0.063 54.069 54.000 0.010 0.000 0.891 66 D CB 0.394 41.198 40.800 0.006 0.000 1.190 66 D HN 0.433 nan 8.370 nan 0.000 0.449 67 D N 0.013 120.416 120.400 0.005 0.000 2.417 67 D HA -0.138 4.502 4.640 -0.001 0.000 0.225 67 D C 1.576 177.874 176.300 -0.004 0.000 0.983 67 D CA 0.558 54.560 54.000 0.003 0.000 0.949 67 D CB -0.089 40.714 40.800 0.004 0.000 0.879 67 D HN 0.448 nan 8.370 nan 0.000 0.520 68 R N 0.155 120.647 120.500 -0.013 0.000 2.189 68 R HA -0.072 4.268 4.340 -0.001 0.000 0.223 68 R C 2.269 178.545 176.300 -0.039 0.000 1.092 68 R CA 0.721 56.806 56.100 -0.025 0.000 0.989 68 R CB -0.005 30.276 30.300 -0.033 0.000 0.876 68 R HN 0.235 nan 8.270 nan 0.000 0.457 69 V N -1.659 118.228 119.914 -0.044 0.000 3.129 69 V HA -0.029 4.090 4.120 -0.001 0.000 0.259 69 V C 1.251 177.342 176.094 -0.005 0.000 1.116 69 V CA 1.001 63.268 62.300 -0.056 0.000 1.127 69 V CB -0.341 31.440 31.823 -0.069 0.000 0.742 69 V HN 0.072 nan 8.190 nan 0.000 0.474 70 N N 2.554 121.256 118.700 0.004 0.000 2.037 70 N HA -0.110 4.629 4.740 -0.001 0.000 0.196 70 N C -0.354 175.163 175.510 0.010 0.000 1.034 70 N CA 2.556 55.613 53.050 0.012 0.000 0.861 70 N CB -1.812 36.680 38.487 0.009 0.000 1.039 70 N HN 0.515 nan 8.380 nan 0.000 0.427 71 P HA 0.151 nan 4.420 nan 0.000 0.245 71 P C 0.387 177.699 177.300 0.020 0.000 1.212 71 P CA 0.682 63.788 63.100 0.009 0.000 0.774 71 P CB 0.026 31.730 31.700 0.007 0.000 0.999 72 C N -0.660 118.658 119.300 0.030 0.000 2.611 72 C HA 0.247 4.707 4.460 -0.001 0.000 0.282 72 C C 1.144 176.202 174.990 0.112 0.000 1.321 72 C CA -0.109 58.958 59.018 0.081 0.000 1.747 72 C CB -0.317 27.454 27.740 0.051 0.000 2.124 72 C HN 0.088 nan 8.230 nan 0.000 0.531 73 I N 2.139 122.745 120.570 0.059 0.000 2.330 73 I HA 0.278 4.447 4.170 -0.001 0.000 0.286 73 I C 1.311 177.415 176.117 -0.021 0.000 1.025 73 I CA 0.151 61.475 61.300 0.041 0.000 1.197 73 I CB 0.251 38.307 38.000 0.094 0.000 1.358 73 I HN 0.255 nan 8.210 nan 0.000 0.467 74 G N 4.601 113.340 108.800 -0.102 0.000 2.603 74 G HA2 0.330 4.289 3.960 -0.001 0.000 0.214 74 G HA3 0.330 4.289 3.960 -0.001 0.000 0.214 74 G C 0.621 175.465 174.900 -0.093 0.000 1.140 74 G CA 0.354 45.387 45.100 -0.112 0.000 0.800 74 G HN 0.721 nan 8.290 nan 0.000 0.533 75 G N -1.467 107.284 108.800 -0.081 0.000 2.698 75 G HA2 0.481 4.440 3.960 -0.001 0.000 0.293 75 G HA3 0.481 4.440 3.960 -0.001 0.000 0.293 75 G C -2.104 172.887 174.900 0.153 0.000 1.437 75 G CA -0.389 44.742 45.100 0.051 0.000 0.852 75 G HN 0.349 nan 8.290 nan 0.000 0.499 76 V N 1.571 121.644 119.914 0.266 0.000 2.525 76 V HA 0.435 4.554 4.120 -0.001 0.000 0.299 76 V C -0.167 175.986 176.094 0.097 0.000 1.034 76 V CA -0.588 61.795 62.300 0.140 0.000 0.863 76 V CB 1.530 33.362 31.823 0.016 0.000 0.999 76 V HN 0.671 nan 8.190 nan 0.000 0.423 77 I N 5.845 126.467 120.570 0.087 0.000 2.342 77 I HA 0.438 4.607 4.170 -0.001 0.000 0.291 77 I C -0.383 175.685 176.117 -0.082 0.000 1.010 77 I CA -0.169 61.103 61.300 -0.046 0.000 1.308 77 I CB 0.918 38.958 38.000 0.066 0.000 1.400 77 I HN 0.343 nan 8.210 nan 0.000 0.488 78 L N 5.538 126.665 121.223 -0.159 0.000 2.330 78 L HA 0.519 4.858 4.340 -0.001 0.000 0.271 78 L C -0.397 176.449 176.870 -0.041 0.000 1.013 78 L CA -0.778 53.998 54.840 -0.107 0.000 0.816 78 L CB 1.942 43.899 42.059 -0.171 0.000 1.287 78 L HN 0.404 nan 8.230 nan 0.000 0.435 79 F N -0.082 119.811 119.950 -0.095 0.000 2.370 79 F HA 0.215 4.741 4.527 -0.001 0.000 0.324 79 F C 1.484 177.280 175.800 -0.007 0.000 1.116 79 F CA -0.041 57.939 58.000 -0.033 0.000 1.123 79 F CB 0.797 39.807 39.000 0.017 0.000 1.238 79 F HN 0.539 nan 8.300 nan 0.000 0.536 80 H N 1.616 120.135 119.070 -0.917 0.000 2.292 80 H HA -0.236 4.319 4.556 -0.001 0.000 0.292 80 H C 2.162 177.390 175.328 -0.167 0.000 1.100 80 H CA 2.643 58.384 56.048 -0.513 0.000 1.238 80 H CB -0.113 29.334 29.762 -0.524 0.000 1.355 80 H HN 0.830 nan 8.280 nan 0.000 0.484 81 E N -0.930 119.269 120.200 -0.002 0.000 2.065 81 E HA -0.226 4.124 4.350 -0.001 0.000 0.201 81 E C 1.983 178.696 176.600 0.188 0.000 1.016 81 E CA 2.195 58.740 56.400 0.242 0.000 0.818 81 E CB -0.123 29.819 29.700 0.403 0.000 0.749 81 E HN 0.624 nan 8.360 nan 0.000 0.453 82 T N 1.536 116.197 114.554 0.180 0.000 2.788 82 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 82 T C 1.789 176.550 174.700 0.101 0.000 1.044 82 T CA 1.059 63.276 62.100 0.195 0.000 1.139 82 T CB -0.289 68.649 68.868 0.118 0.000 0.867 82 T HN 0.140 nan 8.240 nan 0.000 0.454 83 L N 0.294 121.417 121.223 -0.166 0.000 2.187 83 L HA -0.057 4.282 4.340 -0.001 0.000 0.213 83 L C 1.039 177.567 176.870 -0.569 0.000 1.100 83 L CA 1.623 56.203 54.840 -0.434 0.000 0.765 83 L CB -0.545 41.060 42.059 -0.756 0.000 0.904 83 L HN 0.297 nan 8.230 nan 0.000 0.437 84 Y N -1.093 119.170 120.300 -0.062 0.000 2.607 84 Y HA 0.354 4.904 4.550 -0.001 0.000 0.266 84 Y C 0.756 176.616 175.900 -0.066 0.000 1.178 84 Y CA -0.665 57.396 58.100 -0.065 0.000 1.226 84 Y CB -0.177 38.235 38.460 -0.080 0.000 1.144 84 Y HN 0.246 nan 8.280 nan 0.000 0.528 85 Q N 0.485 120.287 119.800 0.003 0.000 2.204 85 Q HA 0.509 4.848 4.340 -0.001 0.000 0.254 85 Q C -0.568 175.057 176.000 -0.624 0.000 0.981 85 Q CA -0.882 54.816 55.803 -0.175 0.000 0.897 85 Q CB 1.940 30.670 28.738 -0.014 0.000 1.273 85 Q HN 0.136 nan 8.270 nan 0.000 0.464 86 K N -0.013 119.966 120.400 -0.701 0.000 2.385 86 K HA 0.661 4.980 4.320 -0.001 0.000 0.248 86 K C -0.976 175.138 176.600 -0.811 0.000 0.955 86 K CA -0.713 55.129 56.287 -0.743 0.000 0.816 86 K CB 1.916 34.227 32.500 -0.314 0.000 1.250 86 K HN 0.640 nan 8.250 nan 0.000 0.434 87 A N 0.827 123.316 122.820 -0.552 0.000 2.327 87 A HA 0.070 4.389 4.320 -0.001 0.000 0.255 87 A C 0.494 178.026 177.584 -0.087 0.000 1.099 87 A CA -0.123 51.822 52.037 -0.153 0.000 0.801 87 A CB 0.048 19.072 19.000 0.040 0.000 1.062 87 A HN 0.852 nan 8.150 nan 0.000 0.496 88 D N 0.307 120.704 120.400 -0.004 0.000 2.190 88 D HA -0.172 4.467 4.640 -0.001 0.000 0.200 88 D C 0.895 177.195 176.300 -0.000 0.000 0.992 88 D CA 1.890 55.899 54.000 0.015 0.000 0.854 88 D CB -0.229 40.601 40.800 0.050 0.000 0.936 88 D HN 0.742 nan 8.370 nan 0.000 0.462 89 D N -0.841 119.555 120.400 -0.006 0.000 2.352 89 D HA 0.079 4.718 4.640 -0.001 0.000 0.232 89 D C 1.537 177.824 176.300 -0.022 0.000 1.055 89 D CA 0.809 54.805 54.000 -0.006 0.000 0.891 89 D CB -0.199 40.601 40.800 0.001 0.000 0.897 89 D HN 0.246 nan 8.370 nan 0.000 0.529 90 G N 0.184 108.957 108.800 -0.046 0.000 2.176 90 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.253 90 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.253 90 G C 0.265 175.122 174.900 -0.073 0.000 0.979 90 G CA -0.132 44.933 45.100 -0.058 0.000 0.641 90 G HN 0.454 nan 8.290 nan 0.000 0.530 91 R N 1.150 121.609 120.500 -0.069 0.000 2.389 91 R HA 0.385 4.724 4.340 -0.001 0.000 0.295 91 R C -2.448 173.783 176.300 -0.115 0.000 1.075 91 R CA -1.542 54.522 56.100 -0.059 0.000 1.005 91 R CB 0.547 30.835 30.300 -0.018 0.000 0.987 91 R HN 0.133 nan 8.270 nan 0.000 0.452 92 P HA -0.045 nan 4.420 nan 0.000 0.268 92 P C 0.191 177.462 177.300 -0.048 0.000 1.205 92 P CA 0.026 63.050 63.100 -0.128 0.000 0.771 92 P CB 0.360 32.023 31.700 -0.061 0.000 0.858 93 F N 3.539 123.446 119.950 -0.071 0.000 2.154 93 F HA -0.113 4.413 4.527 -0.002 0.000 0.301 93 F C -0.524 175.219 175.800 -0.094 0.000 1.087 93 F CA 1.634 59.581 58.000 -0.089 0.000 1.274 93 F CB -2.663 36.272 39.000 -0.108 0.000 1.009 93 F HN 0.436 nan 8.300 nan 0.000 0.485 94 P HA -0.210 nan 4.420 nan 0.000 0.216 94 P C 1.729 179.037 177.300 0.015 0.000 1.150 94 P CA 1.651 64.750 63.100 -0.001 0.000 0.837 94 P CB -0.154 31.510 31.700 -0.060 0.000 0.786 95 Q N -0.295 119.518 119.800 0.021 0.000 2.079 95 Q HA -0.116 4.223 4.340 -0.001 0.000 0.200 95 Q C 1.893 177.912 176.000 0.032 0.000 0.974 95 Q CA 1.364 57.178 55.803 0.019 0.000 0.840 95 Q CB -0.421 28.323 28.738 0.010 0.000 0.898 95 Q HN 0.014 nan 8.270 nan 0.000 0.430 96 V N 1.077 121.026 119.914 0.059 0.000 2.255 96 V HA -0.311 3.808 4.120 -0.001 0.000 0.247 96 V C 2.281 178.396 176.094 0.034 0.000 1.051 96 V CA 1.877 64.214 62.300 0.062 0.000 1.018 96 V CB -0.517 31.382 31.823 0.127 0.000 0.641 96 V HN 0.396 nan 8.190 nan 0.000 0.445 97 I N -0.457 120.129 120.570 0.026 0.000 2.179 97 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 97 I C 2.567 178.696 176.117 0.019 0.000 1.088 97 I CA 1.749 63.054 61.300 0.010 0.000 1.357 97 I CB -0.460 37.538 38.000 -0.004 0.000 1.051 97 I HN 0.266 nan 8.210 nan 0.000 0.409 98 K N 0.720 121.132 120.400 0.020 0.000 2.057 98 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 98 K C 2.233 178.844 176.600 0.019 0.000 1.049 98 K CA 1.911 58.211 56.287 0.021 0.000 0.931 98 K CB -0.321 32.190 32.500 0.019 0.000 0.714 98 K HN 0.410 nan 8.250 nan 0.000 0.440 99 S N 1.226 116.937 115.700 0.018 0.000 2.442 99 S HA -0.109 4.361 4.470 -0.001 0.000 0.236 99 S C 1.454 176.063 174.600 0.015 0.000 1.007 99 S CA 1.004 59.214 58.200 0.016 0.000 0.965 99 S CB -0.106 63.103 63.200 0.016 0.000 0.773 99 S HN 0.222 nan 8.310 nan 0.000 0.504 100 K N 0.688 121.098 120.400 0.017 0.000 2.410 100 K HA 0.327 4.646 4.320 -0.001 0.000 0.200 100 K C 1.106 177.715 176.600 0.016 0.000 1.023 100 K CA 0.310 56.607 56.287 0.017 0.000 1.149 100 K CB 0.057 32.569 32.500 0.019 0.000 0.859 100 K HN 0.512 nan 8.250 nan 0.000 0.514 101 G N 1.010 109.820 108.800 0.016 0.000 2.159 101 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.256 101 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.256 101 G C 0.291 175.201 174.900 0.016 0.000 0.977 101 G CA -0.121 44.987 45.100 0.014 0.000 0.652 101 G HN 0.478 nan 8.290 nan 0.000 0.531 102 G N -0.851 107.964 108.800 0.024 0.000 2.389 102 G HA2 0.662 4.621 3.960 -0.001 0.000 0.317 102 G HA3 0.662 4.621 3.960 -0.001 0.000 0.317 102 G C 0.007 174.941 174.900 0.057 0.000 1.137 102 G CA -0.044 45.076 45.100 0.033 0.000 0.870 102 G HN 0.831 nan 8.290 nan 0.000 0.496 103 V N 1.381 121.348 119.914 0.088 0.000 2.607 103 V HA 0.218 4.337 4.120 -0.001 0.000 0.289 103 V C 0.379 176.633 176.094 0.265 0.000 1.053 103 V CA -0.516 61.880 62.300 0.160 0.000 0.996 103 V CB 1.576 33.498 31.823 0.166 0.000 0.995 103 V HN 0.469 nan 8.190 nan 0.000 0.476 104 V N 3.864 123.866 119.914 0.147 0.000 2.432 104 V HA 0.684 4.803 4.120 -0.001 0.000 0.275 104 V C 0.740 176.614 176.094 -0.366 0.000 1.043 104 V CA 0.033 62.315 62.300 -0.032 0.000 0.925 104 V CB 1.153 32.922 31.823 -0.089 0.000 0.985 104 V HN 1.015 nan 8.190 nan 0.000 0.466 105 G N 3.569 111.855 108.800 -0.857 0.000 2.473 105 G HA2 0.743 4.702 3.960 -0.001 0.000 0.321 105 G HA3 0.743 4.702 3.960 -0.001 0.000 0.321 105 G C -1.593 172.810 174.900 -0.828 0.000 1.200 105 G CA -0.572 43.465 45.100 -1.772 0.000 0.963 105 G HN 0.601 nan 8.290 nan 0.000 0.483 106 I N -0.013 120.155 120.570 -0.669 0.000 2.534 106 I HA 0.434 4.603 4.170 -0.001 0.000 0.288 106 I C -0.284 175.664 176.117 -0.282 0.000 1.077 106 I CA -1.212 59.791 61.300 -0.495 0.000 1.051 106 I CB 2.005 39.547 38.000 -0.762 0.000 1.234 106 I HN 0.346 nan 8.210 nan 0.000 0.425 107 K N 6.375 126.674 120.400 -0.169 0.000 2.322 107 K HA 0.312 4.631 4.320 -0.001 0.000 0.283 107 K C 0.304 176.894 176.600 -0.016 0.000 1.042 107 K CA 0.162 56.429 56.287 -0.032 0.000 0.958 107 K CB 1.044 33.572 32.500 0.047 0.000 0.984 107 K HN 0.638 nan 8.250 nan 0.000 0.473 108 V N -0.004 119.954 119.914 0.074 0.000 3.556 108 V HA 0.091 4.211 4.120 -0.001 0.000 0.287 108 V C 0.205 176.339 176.094 0.067 0.000 1.422 108 V CA -0.042 62.361 62.300 0.171 0.000 1.038 108 V CB -0.415 31.635 31.823 0.379 0.000 0.850 108 V HN 0.785 nan 8.190 nan 0.000 0.437 109 D N 0.741 121.007 120.400 -0.224 0.000 2.358 109 D HA 0.223 4.862 4.640 -0.001 0.000 0.244 109 D C 0.225 176.288 176.300 -0.396 0.000 1.163 109 D CA -0.321 53.217 54.000 -0.771 0.000 0.945 109 D CB 0.723 40.661 40.800 -1.437 0.000 1.152 109 D HN 0.223 nan 8.370 nan 0.000 0.451 110 K N 0.667 120.822 120.400 -0.408 0.000 2.861 110 K HA 0.420 4.740 4.320 -0.001 0.000 0.210 110 K C 0.154 176.646 176.600 -0.179 0.000 1.112 110 K CA -0.312 55.865 56.287 -0.183 0.000 1.076 110 K CB 0.496 32.940 32.500 -0.093 0.000 0.853 110 K HN 0.745 nan 8.250 nan 0.000 0.463 111 G N 0.715 109.364 108.800 -0.251 0.000 2.795 111 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.664 111 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.664 111 G C -0.210 174.581 174.900 -0.181 0.000 1.381 111 G CA -0.519 44.469 45.100 -0.187 0.000 0.853 111 G HN 0.209 nan 8.290 nan 0.000 0.545 112 V N -1.761 118.081 119.914 -0.120 0.000 2.904 112 V HA 0.882 5.001 4.120 -0.001 0.000 0.305 112 V C 1.014 177.081 176.094 -0.045 0.000 1.067 112 V CA 0.149 62.403 62.300 -0.078 0.000 1.044 112 V CB 1.184 32.975 31.823 -0.053 0.000 1.050 112 V HN 2.300 nan 8.190 nan 0.000 0.475 113 V N -0.946 118.956 119.914 -0.021 0.000 2.971 113 V HA 0.730 4.849 4.120 -0.001 0.000 0.309 113 V C -2.813 173.284 176.094 0.004 0.000 1.130 113 V CA -2.177 60.120 62.300 -0.006 0.000 0.964 113 V CB 1.865 33.690 31.823 0.003 0.000 1.029 113 V HN 0.896 nan 8.190 nan 0.000 0.427 114 P HA 0.297 nan 4.420 nan 0.000 0.271 114 P C -0.731 176.579 177.300 0.017 0.000 1.216 114 P CA -0.040 63.066 63.100 0.011 0.000 0.771 114 P CB 1.111 32.816 31.700 0.009 0.000 0.864 115 L N 2.864 124.099 121.223 0.020 0.000 2.259 115 L HA 0.365 4.704 4.340 -0.001 0.000 0.288 115 L C 1.054 177.937 176.870 0.022 0.000 1.051 115 L CA -0.791 54.063 54.840 0.023 0.000 0.824 115 L CB 0.798 42.872 42.059 0.026 0.000 1.206 115 L HN 0.429 nan 8.230 nan 0.000 0.429 116 A N 2.665 125.498 122.820 0.021 0.000 2.498 116 A HA 0.437 4.756 4.320 -0.001 0.000 0.239 116 A C 1.286 178.883 177.584 0.021 0.000 1.068 116 A CA 0.683 52.732 52.037 0.019 0.000 0.766 116 A CB 0.089 19.099 19.000 0.018 0.000 1.003 116 A HN 1.119 nan 8.150 nan 0.000 0.497 117 G N 0.898 109.711 108.800 0.022 0.000 2.159 117 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.256 117 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.256 117 G C 0.478 175.395 174.900 0.029 0.000 0.977 117 G CA 1.267 46.381 45.100 0.023 0.000 0.652 117 G HN 2.236 nan 8.290 nan 0.000 0.531 118 T N -2.576 111.998 114.554 0.032 0.000 2.927 118 T HA 0.612 4.961 4.350 -0.001 0.000 0.286 118 T C -0.036 174.693 174.700 0.048 0.000 1.040 118 T CA -0.177 61.948 62.100 0.042 0.000 1.010 118 T CB 1.927 70.817 68.868 0.037 0.000 1.177 118 T HN 0.271 nan 8.240 nan 0.000 0.546 119 N N 0.172 118.909 118.700 0.062 0.000 3.034 119 N HA 0.379 5.119 4.740 -0.001 0.000 0.265 119 N C 1.219 176.747 175.510 0.029 0.000 1.166 119 N CA 0.713 53.794 53.050 0.053 0.000 1.081 119 N CB -0.933 37.595 38.487 0.068 0.000 1.378 119 N HN 1.205 nan 8.380 nan 0.000 0.520 120 G N 1.064 109.879 108.800 0.024 0.000 2.179 120 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.257 120 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.257 120 G C -0.094 174.815 174.900 0.016 0.000 1.010 120 G CA 0.196 45.305 45.100 0.016 0.000 0.736 120 G HN 0.581 nan 8.290 nan 0.000 0.513 121 E N 0.128 120.341 120.200 0.021 0.000 2.318 121 E HA 0.615 4.964 4.350 -0.001 0.000 0.265 121 E C 0.728 177.339 176.600 0.018 0.000 1.069 121 E CA 0.231 56.643 56.400 0.020 0.000 0.893 121 E CB 1.014 30.729 29.700 0.026 0.000 1.076 121 E HN 0.453 nan 8.360 nan 0.000 0.414 122 T N -1.871 112.693 114.554 0.017 0.000 2.887 122 T HA 0.555 4.904 4.350 -0.001 0.000 0.292 122 T C -0.228 174.487 174.700 0.025 0.000 1.087 122 T CA -0.785 61.325 62.100 0.016 0.000 1.009 122 T CB 1.993 70.864 68.868 0.005 0.000 1.203 122 T HN 0.388 nan 8.240 nan 0.000 0.518 123 T N -0.603 113.970 114.554 0.032 0.000 2.773 123 T HA 0.724 5.073 4.350 -0.001 0.000 0.278 123 T C -1.102 173.630 174.700 0.054 0.000 1.011 123 T CA -0.444 61.691 62.100 0.059 0.000 1.014 123 T CB 1.664 70.575 68.868 0.071 0.000 1.293 123 T HN 0.864 nan 8.240 nan 0.000 0.554 124 T N 1.901 116.523 114.554 0.115 0.000 2.876 124 T HA 0.559 4.908 4.350 -0.001 0.000 0.289 124 T C -0.782 173.996 174.700 0.130 0.000 1.014 124 T CA -0.723 61.396 62.100 0.032 0.000 0.986 124 T CB 1.591 70.413 68.868 -0.077 0.000 1.021 124 T HN 0.727 nan 8.240 nan 0.000 0.458 125 Q N 0.764 120.535 119.800 -0.048 0.000 2.240 125 Q HA 0.782 5.121 4.340 -0.001 0.000 0.260 125 Q C 0.517 176.465 176.000 -0.088 0.000 1.018 125 Q CA -0.997 54.838 55.803 0.054 0.000 0.898 125 Q CB 1.451 30.205 28.738 0.027 0.000 1.301 125 Q HN 0.863 nan 8.270 nan 0.000 0.469 126 G N -0.272 108.633 108.800 0.174 0.000 2.321 126 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.174 126 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.174 126 G C 0.343 175.518 174.900 0.460 0.000 1.008 126 G CA -0.010 45.204 45.100 0.190 0.000 0.739 126 G HN 0.491 nan 8.290 nan 0.000 0.502 127 L N 0.644 122.131 121.223 0.440 0.000 2.313 127 L HA 0.188 4.527 4.340 -0.001 0.000 0.214 127 L C 0.500 177.472 176.870 0.169 0.000 1.119 127 L CA 0.247 55.251 54.840 0.274 0.000 0.809 127 L CB -0.246 41.910 42.059 0.161 0.000 0.933 127 L HN 0.052 nan 8.230 nan 0.000 0.449 128 D N 1.276 121.761 120.400 0.142 0.000 2.434 128 D HA 0.198 4.838 4.640 -0.001 0.000 0.252 128 D C 1.257 177.603 176.300 0.077 0.000 1.185 128 D CA 1.146 55.199 54.000 0.089 0.000 0.886 128 D CB 0.848 41.689 40.800 0.068 0.000 1.148 128 D HN 0.281 nan 8.370 nan 0.000 0.483 129 G N 2.131 110.965 108.800 0.056 0.000 2.166 129 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.260 129 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.260 129 G C 1.027 175.956 174.900 0.050 0.000 0.986 129 G CA 0.569 45.692 45.100 0.037 0.000 0.683 129 G HN 0.514 nan 8.290 nan 0.000 0.527 130 L N 1.077 122.355 121.223 0.091 0.000 2.083 130 L HA 0.110 4.449 4.340 -0.001 0.000 0.209 130 L C 2.717 179.639 176.870 0.087 0.000 1.083 130 L CA 3.069 57.987 54.840 0.129 0.000 0.752 130 L CB -0.776 41.399 42.059 0.194 0.000 0.899 130 L HN 0.376 nan 8.230 nan 0.000 0.433 131 S N -0.828 114.905 115.700 0.055 0.000 2.356 131 S HA -0.203 4.266 4.470 -0.001 0.000 0.223 131 S C 1.848 176.456 174.600 0.014 0.000 1.032 131 S CA 1.489 59.709 58.200 0.035 0.000 1.005 131 S CB -0.219 62.995 63.200 0.023 0.000 0.867 131 S HN 0.590 nan 8.310 nan 0.000 0.449 132 E N 1.044 121.242 120.200 -0.002 0.000 2.110 132 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 132 E C 2.326 178.878 176.600 -0.080 0.000 0.988 132 E CA 1.071 57.452 56.400 -0.031 0.000 0.804 132 E CB -0.211 29.470 29.700 -0.032 0.000 0.745 132 E HN 0.485 nan 8.360 nan 0.000 0.458 133 R N -0.386 120.056 120.500 -0.096 0.000 2.081 133 R HA -0.061 4.278 4.340 -0.001 0.000 0.235 133 R C 2.352 178.482 176.300 -0.283 0.000 1.131 133 R CA 1.357 57.292 56.100 -0.274 0.000 0.960 133 R CB -0.585 29.623 30.300 -0.154 0.000 0.856 133 R HN 0.247 nan 8.270 nan 0.000 0.436 134 C N 0.078 119.381 119.300 0.006 0.000 2.446 134 C HA -0.007 4.453 4.460 -0.001 0.000 0.277 134 C C 2.937 177.970 174.990 0.072 0.000 1.275 134 C CA 0.672 59.769 59.018 0.132 0.000 1.727 134 C CB -0.867 26.950 27.740 0.128 0.000 2.010 134 C HN 0.593 nan 8.230 nan 0.000 0.486 135 A N 0.035 122.864 122.820 0.015 0.000 1.908 135 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 135 A C 2.065 179.654 177.584 0.008 0.000 1.181 135 A CA 2.241 54.286 52.037 0.014 0.000 0.627 135 A CB -0.678 18.321 19.000 -0.001 0.000 0.818 135 A HN 0.596 nan 8.150 nan 0.000 0.445 136 Q N -1.359 118.411 119.800 -0.051 0.000 2.079 136 Q HA -0.154 4.185 4.340 -0.001 0.000 0.200 136 Q C 1.758 177.789 176.000 0.052 0.000 0.974 136 Q CA 1.919 57.693 55.803 -0.048 0.000 0.840 136 Q CB -0.531 28.117 28.738 -0.149 0.000 0.898 136 Q HN 0.681 nan 8.270 nan 0.000 0.430 137 Y N 0.379 120.723 120.300 0.073 0.000 2.181 137 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 137 Y C 2.199 178.099 175.900 0.000 0.000 1.146 137 Y CA 1.468 59.586 58.100 0.031 0.000 1.164 137 Y CB -0.687 37.779 38.460 0.010 0.000 0.982 137 Y HN 0.121 nan 8.280 nan 0.000 0.515 138 K N 1.132 121.637 120.400 0.175 0.000 2.009 138 K HA -0.225 4.094 4.320 -0.001 0.000 0.210 138 K C 2.144 178.788 176.600 0.075 0.000 1.049 138 K CA 1.997 58.344 56.287 0.099 0.000 0.929 138 K CB -0.385 32.162 32.500 0.078 0.000 0.714 138 K HN 0.194 nan 8.250 nan 0.000 0.440 139 K N -0.036 120.407 120.400 0.072 0.000 2.152 139 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 139 K C 0.329 176.969 176.600 0.067 0.000 1.048 139 K CA 1.882 58.204 56.287 0.058 0.000 0.933 139 K CB -0.088 32.441 32.500 0.049 0.000 0.721 139 K HN 0.193 nan 8.250 nan 0.000 0.447 140 D N -0.853 119.605 120.400 0.097 0.000 2.325 140 D HA 0.100 4.739 4.640 -0.001 0.000 0.234 140 D C 0.770 177.072 176.300 0.003 0.000 1.122 140 D CA 0.823 54.875 54.000 0.086 0.000 0.850 140 D CB 0.736 41.651 40.800 0.192 0.000 0.921 140 D HN 0.538 nan 8.370 nan 0.000 0.513 141 G N 0.010 108.816 108.800 0.009 0.000 2.218 141 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.216 141 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.216 141 G C 0.512 175.389 174.900 -0.038 0.000 0.994 141 G CA -0.048 45.040 45.100 -0.019 0.000 0.637 141 G HN 0.581 nan 8.290 nan 0.000 0.505 142 A N 0.178 122.969 122.820 -0.048 0.000 2.331 142 A HA 0.668 4.987 4.320 -0.001 0.000 0.283 142 A C 0.641 178.217 177.584 -0.012 0.000 1.142 142 A CA 0.419 52.398 52.037 -0.096 0.000 0.812 142 A CB 0.604 19.490 19.000 -0.190 0.000 1.074 142 A HN 0.105 nan 8.150 nan 0.000 0.497 143 D N 0.232 120.645 120.400 0.022 0.000 2.479 143 D HA 0.213 4.852 4.640 -0.001 0.000 0.216 143 D C -0.359 176.074 176.300 0.220 0.000 1.110 143 D CA 0.816 54.889 54.000 0.122 0.000 0.841 143 D CB 0.413 41.303 40.800 0.151 0.000 1.040 143 D HN 0.545 nan 8.370 nan 0.000 0.505 144 F N 0.039 119.995 119.950 0.010 0.000 2.664 144 F HA 0.804 5.330 4.527 -0.001 0.000 0.317 144 F C -1.374 174.449 175.800 0.037 0.000 1.108 144 F CA -1.477 56.536 58.000 0.020 0.000 0.957 144 F CB 1.215 40.219 39.000 0.006 0.000 1.365 144 F HN -0.184 nan 8.300 nan 0.000 0.475 145 A N 1.467 124.419 122.820 0.221 0.000 2.530 145 A HA 0.833 5.152 4.320 -0.001 0.000 0.288 145 A C -1.703 176.093 177.584 0.354 0.000 1.172 145 A CA -0.993 51.135 52.037 0.152 0.000 0.733 145 A CB 2.149 21.311 19.000 0.270 0.000 1.320 145 A HN 0.890 nan 8.150 nan 0.000 0.419 146 K N 0.481 121.046 120.400 0.275 0.000 2.468 146 K HA 0.416 4.735 4.320 -0.001 0.000 0.252 146 K C -2.248 174.407 176.600 0.093 0.000 0.932 146 K CA -0.420 56.009 56.287 0.237 0.000 0.794 146 K CB 1.904 34.495 32.500 0.152 0.000 1.241 146 K HN 0.755 nan 8.250 nan 0.000 0.428 147 W N 5.721 126.806 121.300 -0.357 0.000 2.830 147 W HA 0.380 5.038 4.660 -0.002 0.000 0.335 147 W C -1.623 174.703 176.519 -0.321 0.000 1.043 147 W CA -0.628 56.358 57.345 -0.597 0.000 1.239 147 W CB 1.385 29.882 29.460 -1.606 0.000 1.378 147 W HN 0.650 nan 8.180 nan 0.000 0.456 148 R N 5.299 125.663 120.500 -0.226 0.000 2.295 148 R HA 0.607 4.946 4.340 -0.001 0.000 0.324 148 R C -1.220 175.026 176.300 -0.090 0.000 0.968 148 R CA -0.027 56.019 56.100 -0.091 0.000 0.837 148 R CB 0.873 31.117 30.300 -0.093 0.000 1.133 148 R HN 0.441 nan 8.270 nan 0.000 0.450 149 C N 3.820 123.150 119.300 0.050 0.000 2.391 149 C HA 0.628 5.087 4.460 -0.001 0.000 0.339 149 C C -0.526 174.477 174.990 0.022 0.000 1.205 149 C CA -0.549 58.505 59.018 0.062 0.000 1.937 149 C CB 1.571 29.384 27.740 0.121 0.000 2.341 149 C HN 0.567 nan 8.230 nan 0.000 0.516 150 V N 4.412 124.332 119.914 0.011 0.000 2.531 150 V HA 0.558 4.677 4.120 -0.001 0.000 0.301 150 V C -0.407 175.693 176.094 0.009 0.000 1.034 150 V CA -0.277 62.026 62.300 0.006 0.000 0.865 150 V CB 1.405 33.225 31.823 -0.004 0.000 0.995 150 V HN 0.686 nan 8.190 nan 0.000 0.424 151 L N 3.826 125.052 121.223 0.006 0.000 2.341 151 L HA 0.722 5.061 4.340 -0.001 0.000 0.267 151 L C -0.459 176.409 176.870 -0.005 0.000 1.009 151 L CA -0.786 54.055 54.840 0.002 0.000 0.819 151 L CB 2.444 44.502 42.059 -0.002 0.000 1.323 151 L HN 0.525 nan 8.230 nan 0.000 0.425 152 K N 1.614 122.009 120.400 -0.007 0.000 2.427 152 K HA 0.587 4.906 4.320 -0.001 0.000 0.252 152 K C -1.282 175.296 176.600 -0.038 0.000 0.931 152 K CA -0.578 55.700 56.287 -0.015 0.000 0.793 152 K CB 1.980 34.482 32.500 0.002 0.000 1.211 152 K HN 0.478 nan 8.250 nan 0.000 0.426 153 I N 3.397 123.916 120.570 -0.085 0.000 2.352 153 I HA 0.355 4.524 4.170 -0.001 0.000 0.290 153 I C 0.607 176.686 176.117 -0.064 0.000 1.036 153 I CA -0.009 61.202 61.300 -0.148 0.000 1.336 153 I CB 1.275 38.998 38.000 -0.462 0.000 1.407 153 I HN 0.802 nan 8.210 nan 0.000 0.497 154 G N 4.031 112.811 108.800 -0.034 0.000 2.815 154 G HA2 0.186 4.145 3.960 -0.001 0.000 0.305 154 G HA3 0.186 4.145 3.960 -0.001 0.000 0.305 154 G C 0.140 175.026 174.900 -0.023 0.000 1.277 154 G CA -0.326 44.762 45.100 -0.020 0.000 0.795 154 G HN 0.557 nan 8.290 nan 0.000 0.528 155 E N -1.124 119.026 120.200 -0.083 0.000 2.106 155 E HA -0.070 4.279 4.350 -0.001 0.000 0.192 155 E C 1.156 177.810 176.600 0.090 0.000 0.984 155 E CA 1.201 57.554 56.400 -0.078 0.000 0.806 155 E CB -0.048 29.497 29.700 -0.258 0.000 0.750 155 E HN 0.655 nan 8.360 nan 0.000 0.458 156 H N -1.064 118.014 119.070 0.013 0.000 2.923 156 H HA 0.172 4.727 4.556 -0.001 0.000 0.268 156 H C -0.380 174.956 175.328 0.013 0.000 1.148 156 H CA 0.032 56.088 56.048 0.014 0.000 1.146 156 H CB 0.954 30.724 29.762 0.013 0.000 1.607 156 H HN 0.030 nan 8.280 nan 0.000 0.566 157 T N -1.552 113.061 114.554 0.098 0.000 2.907 157 T HA 0.385 4.734 4.350 -0.001 0.000 0.292 157 T C -3.117 171.599 174.700 0.027 0.000 1.043 157 T CA -2.627 59.506 62.100 0.056 0.000 1.003 157 T CB 2.753 71.640 68.868 0.032 0.000 1.084 157 T HN -0.217 nan 8.240 nan 0.000 0.483 158 P HA 0.262 nan 4.420 nan 0.000 0.276 158 P C 0.075 177.398 177.300 0.039 0.000 1.235 158 P CA -0.305 62.809 63.100 0.024 0.000 0.772 158 P CB 0.571 32.277 31.700 0.009 0.000 0.871 159 S N 2.291 118.016 115.700 0.042 0.000 2.624 159 S HA 0.390 4.860 4.470 -0.001 0.000 0.263 159 S C 1.519 176.137 174.600 0.030 0.000 1.287 159 S CA -0.011 58.215 58.200 0.043 0.000 0.990 159 S CB 0.578 63.804 63.200 0.043 0.000 0.950 159 S HN 0.428 nan 8.310 nan 0.000 0.561 160 A N 0.765 123.601 122.820 0.026 0.000 1.908 160 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 160 A C 2.049 179.644 177.584 0.018 0.000 1.181 160 A CA 1.719 53.768 52.037 0.020 0.000 0.627 160 A CB -1.098 17.913 19.000 0.018 0.000 0.818 160 A HN 0.955 nan 8.150 nan 0.000 0.445 161 L N -0.225 121.010 121.223 0.019 0.000 1.994 161 L HA -0.057 4.282 4.340 -0.001 0.000 0.208 161 L C 2.679 179.561 176.870 0.020 0.000 1.071 161 L CA 2.376 57.227 54.840 0.019 0.000 0.745 161 L CB -0.945 41.127 42.059 0.021 0.000 0.892 161 L HN 0.337 nan 8.230 nan 0.000 0.431 162 A N -0.138 122.696 122.820 0.022 0.000 1.883 162 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 162 A C 2.297 179.890 177.584 0.016 0.000 1.186 162 A CA 2.342 54.392 52.037 0.022 0.000 0.624 162 A CB -0.990 18.023 19.000 0.023 0.000 0.822 162 A HN 0.555 nan 8.150 nan 0.000 0.444 163 I N -1.046 119.530 120.570 0.011 0.000 2.142 163 I HA -0.277 3.892 4.170 -0.001 0.000 0.240 163 I C 2.791 178.907 176.117 -0.002 0.000 1.078 163 I CA 1.716 63.017 61.300 0.001 0.000 1.343 163 I CB -0.349 37.651 38.000 -0.001 0.000 1.046 163 I HN 0.419 nan 8.210 nan 0.000 0.405 164 M N 0.964 120.566 119.600 0.004 0.000 2.065 164 M HA -0.256 4.223 4.480 -0.001 0.000 0.259 164 M C 2.255 178.558 176.300 0.005 0.000 1.069 164 M CA 2.207 57.510 55.300 0.005 0.000 1.110 164 M CB -0.764 31.843 32.600 0.012 0.000 1.328 164 M HN 0.168 nan 8.290 nan 0.000 0.405 165 E N 0.831 121.039 120.200 0.014 0.000 2.051 165 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 165 E C 1.647 178.257 176.600 0.017 0.000 0.991 165 E CA 2.042 58.454 56.400 0.020 0.000 0.799 165 E CB -0.599 29.119 29.700 0.030 0.000 0.748 165 E HN 0.584 nan 8.360 nan 0.000 0.449 166 N N -0.024 118.688 118.700 0.020 0.000 2.188 166 N HA -0.117 4.622 4.740 -0.001 0.000 0.184 166 N C 1.648 177.147 175.510 -0.018 0.000 1.018 166 N CA 1.324 54.392 53.050 0.029 0.000 0.858 166 N CB -0.225 38.283 38.487 0.034 0.000 0.989 166 N HN 0.327 nan 8.380 nan 0.000 0.426 167 A N 1.240 124.035 122.820 -0.041 0.000 1.930 167 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 167 A C 2.113 179.619 177.584 -0.131 0.000 1.175 167 A CA 1.487 53.471 52.037 -0.088 0.000 0.627 167 A CB -0.657 18.300 19.000 -0.072 0.000 0.815 167 A HN 0.295 nan 8.150 nan 0.000 0.443 168 N N -0.387 118.258 118.700 -0.092 0.000 2.106 168 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 168 N C 1.563 176.934 175.510 -0.232 0.000 1.029 168 N CA 1.548 54.520 53.050 -0.130 0.000 0.848 168 N CB -0.299 38.183 38.487 -0.009 0.000 1.007 168 N HN 0.137 nan 8.380 nan 0.000 0.423 169 V N 0.421 120.249 119.914 -0.142 0.000 2.427 169 V HA -0.111 4.008 4.120 -0.001 0.000 0.248 169 V C 2.048 177.894 176.094 -0.413 0.000 1.051 169 V CA 1.296 63.484 62.300 -0.187 0.000 1.048 169 V CB -0.371 31.465 31.823 0.022 0.000 0.666 169 V HN 0.352 nan 8.190 nan 0.000 0.456 170 L N -0.033 120.989 121.223 -0.335 0.000 2.046 170 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 170 L C 2.753 179.448 176.870 -0.292 0.000 1.077 170 L CA 1.699 56.334 54.840 -0.342 0.000 0.747 170 L CB -0.802 41.151 42.059 -0.177 0.000 0.896 170 L HN 0.425 nan 8.230 nan 0.000 0.432 171 A N -0.385 122.200 122.820 -0.391 0.000 1.902 171 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 171 A C 2.379 179.664 177.584 -0.498 0.000 1.181 171 A CA 1.245 52.984 52.037 -0.497 0.000 0.623 171 A CB -0.388 18.116 19.000 -0.828 0.000 0.818 171 A HN 0.229 nan 8.150 nan 0.000 0.443 172 R N -1.345 118.842 120.500 -0.523 0.000 2.073 172 R HA -0.169 4.171 4.340 -0.001 0.000 0.234 172 R C 2.108 178.255 176.300 -0.255 0.000 1.134 172 R CA 1.849 57.778 56.100 -0.286 0.000 0.952 172 R CB -1.208 28.972 30.300 -0.200 0.000 0.850 172 R HN 0.799 nan 8.270 nan 0.000 0.433 173 Y N 1.000 120.980 120.300 -0.533 0.000 2.145 173 Y HA -0.178 4.371 4.550 -0.002 0.000 0.286 173 Y C 2.162 177.896 175.900 -0.276 0.000 1.145 173 Y CA 1.474 59.241 58.100 -0.554 0.000 1.148 173 Y CB -0.548 37.222 38.460 -1.149 0.000 0.981 173 Y HN 0.040 nan 8.280 nan 0.000 0.507 174 A N -0.396 122.009 122.820 -0.692 0.000 1.902 174 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 174 A C 2.530 179.918 177.584 -0.327 0.000 1.181 174 A CA 1.887 53.552 52.037 -0.619 0.000 0.623 174 A CB -1.458 17.343 19.000 -0.331 0.000 0.818 174 A HN 0.567 nan 8.150 nan 0.000 0.443 175 S N -0.270 115.305 115.700 -0.209 0.000 2.356 175 S HA -0.135 4.334 4.470 -0.001 0.000 0.223 175 S C 1.925 176.479 174.600 -0.077 0.000 1.032 175 S CA 1.515 59.667 58.200 -0.079 0.000 1.005 175 S CB -0.527 62.671 63.200 -0.004 0.000 0.867 175 S HN 0.486 nan 8.310 nan 0.000 0.449 176 I N 0.990 121.498 120.570 -0.102 0.000 2.226 176 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 176 I C 2.598 178.678 176.117 -0.061 0.000 1.100 176 I CA 0.948 62.215 61.300 -0.055 0.000 1.374 176 I CB -0.624 37.360 38.000 -0.027 0.000 1.057 176 I HN 0.426 nan 8.210 nan 0.000 0.413 177 C N 0.465 119.678 119.300 -0.146 0.000 2.413 177 C HA -0.194 4.266 4.460 -0.001 0.000 0.276 177 C C 2.846 177.807 174.990 -0.049 0.000 1.236 177 C CA 0.964 59.914 59.018 -0.112 0.000 1.735 177 C CB -1.137 26.447 27.740 -0.261 0.000 2.031 177 C HN 0.525 nan 8.230 nan 0.000 0.474 178 Q N -0.216 119.551 119.800 -0.056 0.000 2.224 178 Q HA -0.176 4.163 4.340 -0.001 0.000 0.203 178 Q C 2.173 178.179 176.000 0.009 0.000 0.970 178 Q CA 0.920 56.724 55.803 0.002 0.000 0.865 178 Q CB -0.259 28.497 28.738 0.030 0.000 0.922 178 Q HN 0.677 nan 8.270 nan 0.000 0.445 179 Q N 0.191 119.991 119.800 -0.000 0.000 2.369 179 Q HA -0.012 4.328 4.340 -0.001 0.000 0.206 179 Q C 0.699 176.705 176.000 0.010 0.000 0.963 179 Q CA 0.741 56.547 55.803 0.005 0.000 0.894 179 Q CB 0.180 28.921 28.738 0.006 0.000 0.965 179 Q HN 0.420 nan 8.270 nan 0.000 0.475 180 N N -0.765 117.945 118.700 0.016 0.000 2.234 180 N HA 0.115 4.854 4.740 -0.001 0.000 0.227 180 N C 0.373 175.905 175.510 0.037 0.000 1.151 180 N CA 0.578 53.644 53.050 0.027 0.000 0.865 180 N CB 1.460 39.969 38.487 0.037 0.000 1.066 180 N HN 0.243 nan 8.380 nan 0.000 0.515 181 G N 1.439 110.260 108.800 0.035 0.000 2.153 181 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.252 181 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.252 181 G C 0.015 174.953 174.900 0.064 0.000 0.994 181 G CA 0.026 45.153 45.100 0.046 0.000 0.698 181 G HN 0.354 nan 8.290 nan 0.000 0.521 182 I N 0.672 121.279 120.570 0.062 0.000 2.354 182 I HA 0.348 4.517 4.170 -0.001 0.000 0.292 182 I C 0.591 176.753 176.117 0.075 0.000 0.989 182 I CA -1.104 60.245 61.300 0.081 0.000 1.188 182 I CB 1.945 39.994 38.000 0.082 0.000 1.342 182 I HN -0.144 nan 8.210 nan 0.000 0.457 183 V N 9.239 129.227 119.914 0.124 0.000 2.439 183 V HA 0.164 4.283 4.120 -0.001 0.000 0.271 183 V C -1.885 174.279 176.094 0.117 0.000 1.040 183 V CA -1.215 61.147 62.300 0.103 0.000 1.002 183 V CB 0.687 32.570 31.823 0.099 0.000 1.000 183 V HN 0.560 nan 8.190 nan 0.000 0.477 184 P HA 0.352 nan 4.420 nan 0.000 0.286 184 P C -0.617 176.762 177.300 0.130 0.000 1.269 184 P CA -0.290 62.809 63.100 -0.001 0.000 0.787 184 P CB 1.263 32.724 31.700 -0.398 0.000 0.920 185 I N 3.819 124.569 120.570 0.300 0.000 2.304 185 I HA 0.147 4.316 4.170 -0.001 0.000 0.291 185 I C 0.300 176.581 176.117 0.273 0.000 1.018 185 I CA -0.933 60.492 61.300 0.207 0.000 1.260 185 I CB 1.466 39.589 38.000 0.205 0.000 1.390 185 I HN 0.028 nan 8.210 nan 0.000 0.475 186 V N 6.784 126.789 119.914 0.152 0.000 2.389 186 V HA 0.124 4.243 4.120 -0.001 0.000 0.264 186 V C 0.393 176.517 176.094 0.050 0.000 1.049 186 V CA -0.311 62.062 62.300 0.121 0.000 0.932 186 V CB 0.885 32.699 31.823 -0.016 0.000 1.011 186 V HN 0.715 nan 8.190 nan 0.000 0.475 187 E N 8.390 128.634 120.200 0.073 0.000 2.256 187 E HA 0.351 4.700 4.350 -0.001 0.000 0.243 187 E C -2.572 174.054 176.600 0.043 0.000 0.925 187 E CA -1.939 54.490 56.400 0.047 0.000 0.748 187 E CB 1.739 31.474 29.700 0.058 0.000 1.206 187 E HN 0.462 nan 8.360 nan 0.000 0.428 188 P HA 0.182 nan 4.420 nan 0.000 0.212 188 P C -0.808 176.500 177.300 0.015 0.000 1.860 188 P CA -0.344 62.761 63.100 0.008 0.000 1.135 188 P CB 0.196 31.879 31.700 -0.028 0.000 1.801 189 E N 3.270 123.485 120.200 0.025 0.000 2.324 189 E HA 0.180 4.529 4.350 -0.001 0.000 0.271 189 E C -0.587 176.024 176.600 0.017 0.000 1.028 189 E CA -0.425 55.992 56.400 0.029 0.000 0.890 189 E CB 0.353 30.073 29.700 0.034 0.000 1.004 189 E HN 0.360 nan 8.360 nan 0.000 0.431 190 I N 6.631 127.210 120.570 0.016 0.000 2.307 190 I HA 0.146 4.315 4.170 -0.001 0.000 0.289 190 I C 0.154 176.271 176.117 0.001 0.000 1.021 190 I CA -0.626 60.673 61.300 -0.002 0.000 1.224 190 I CB 0.697 38.689 38.000 -0.013 0.000 1.376 190 I HN 0.483 nan 8.210 nan 0.000 0.470 191 L N 8.449 129.672 121.223 0.001 0.000 2.499 191 L HA 0.094 4.433 4.340 -0.001 0.000 0.281 191 L C -1.076 175.794 176.870 -0.001 0.000 1.234 191 L CA -0.874 53.970 54.840 0.007 0.000 0.839 191 L CB 0.177 42.249 42.059 0.020 0.000 1.104 191 L HN 0.464 nan 8.230 nan 0.000 0.500 192 P HA 0.047 nan 4.420 nan 0.000 0.255 192 P C -0.407 176.811 177.300 -0.137 0.000 1.248 192 P CA -0.124 62.872 63.100 -0.174 0.000 0.807 192 P CB 0.132 31.510 31.700 -0.537 0.000 1.150 193 D N 1.041 121.450 120.400 0.014 0.000 2.493 193 D HA 0.379 5.018 4.640 -0.001 0.000 0.240 193 D C 1.295 177.694 176.300 0.165 0.000 1.142 193 D CA 1.714 55.777 54.000 0.106 0.000 0.872 193 D CB -0.013 40.849 40.800 0.103 0.000 1.173 193 D HN 0.253 nan 8.370 nan 0.000 0.467 194 G N 1.799 110.662 108.800 0.105 0.000 2.371 194 G HA2 0.020 3.979 3.960 -0.001 0.000 0.663 194 G HA3 0.020 3.979 3.960 -0.001 0.000 0.663 194 G C -0.577 174.291 174.900 -0.053 0.000 1.311 194 G CA -0.263 44.899 45.100 0.104 0.000 0.985 194 G HN 0.527 nan 8.290 nan 0.000 0.566 195 D N -0.696 119.693 120.400 -0.017 0.000 2.424 195 D HA 0.051 4.690 4.640 -0.001 0.000 0.220 195 D C 0.829 177.079 176.300 -0.083 0.000 1.150 195 D CA 0.086 54.045 54.000 -0.069 0.000 0.831 195 D CB -0.559 40.238 40.800 -0.006 0.000 0.981 195 D HN 0.817 nan 8.370 nan 0.000 0.500 196 H N 0.541 119.624 119.070 0.021 0.000 2.757 196 H HA 0.240 4.796 4.556 -0.001 0.000 0.370 196 H C -0.097 175.251 175.328 0.034 0.000 1.172 196 H CA -0.105 55.956 56.048 0.021 0.000 1.426 196 H CB 0.562 30.329 29.762 0.009 0.000 1.438 196 H HN 0.022 nan 8.280 nan 0.000 0.612 197 D N 1.094 121.570 120.400 0.126 0.000 2.506 197 D HA 0.010 4.649 4.640 -0.001 0.000 0.272 197 D C 1.401 177.720 176.300 0.032 0.000 1.214 197 D CA -0.879 53.187 54.000 0.109 0.000 1.067 197 D CB 0.805 41.719 40.800 0.190 0.000 1.117 197 D HN 0.431 nan 8.370 nan 0.000 0.578 198 L N -0.079 121.009 121.223 -0.225 0.000 2.012 198 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 198 L C 2.227 179.045 176.870 -0.088 0.000 1.073 198 L CA 2.228 56.846 54.840 -0.370 0.000 0.748 198 L CB -0.913 40.582 42.059 -0.939 0.000 0.891 198 L HN 0.673 nan 8.230 nan 0.000 0.431 199 K N -1.202 119.185 120.400 -0.022 0.000 2.211 199 K HA -0.224 4.095 4.320 -0.001 0.000 0.203 199 K C 2.222 178.874 176.600 0.086 0.000 1.050 199 K CA 1.339 57.651 56.287 0.042 0.000 0.945 199 K CB -0.386 32.129 32.500 0.026 0.000 0.732 199 K HN 0.145 nan 8.250 nan 0.000 0.451 200 R N 1.390 121.941 120.500 0.084 0.000 2.075 200 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 200 R C 2.268 178.626 176.300 0.096 0.000 1.126 200 R CA 1.646 57.801 56.100 0.091 0.000 0.963 200 R CB -1.117 29.245 30.300 0.104 0.000 0.858 200 R HN 0.449 nan 8.270 nan 0.000 0.435 201 C N 0.287 119.644 119.300 0.095 0.000 2.446 201 C HA -0.031 4.428 4.460 -0.001 0.000 0.277 201 C C 2.640 177.666 174.990 0.059 0.000 1.275 201 C CA 1.233 60.277 59.018 0.043 0.000 1.727 201 C CB -0.885 26.907 27.740 0.086 0.000 2.010 201 C HN 0.673 nan 8.230 nan 0.000 0.486 202 Q N -1.405 118.445 119.800 0.084 0.000 2.084 202 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 202 Q C 2.064 178.132 176.000 0.113 0.000 0.978 202 Q CA 2.118 57.979 55.803 0.096 0.000 0.844 202 Q CB -0.474 28.341 28.738 0.128 0.000 0.898 202 Q HN 0.865 nan 8.270 nan 0.000 0.426 203 Y N 0.246 120.560 120.300 0.024 0.000 2.097 203 Y HA -0.258 4.292 4.550 -0.001 0.000 0.282 203 Y C 2.051 177.957 175.900 0.010 0.000 1.152 203 Y CA 1.787 59.900 58.100 0.021 0.000 1.136 203 Y CB -0.320 38.149 38.460 0.016 0.000 0.975 203 Y HN -0.060 nan 8.280 nan 0.000 0.498 204 V N -0.688 119.293 119.914 0.111 0.000 2.343 204 V HA -0.314 3.806 4.120 -0.001 0.000 0.247 204 V C 2.241 178.308 176.094 -0.045 0.000 1.051 204 V CA 2.359 64.665 62.300 0.009 0.000 1.036 204 V CB -1.136 30.695 31.823 0.013 0.000 0.654 204 V HN 0.473 nan 8.190 nan 0.000 0.451 205 T N -0.299 114.244 114.554 -0.018 0.000 2.746 205 T HA -0.208 4.141 4.350 -0.001 0.000 0.267 205 T C 1.807 176.489 174.700 -0.029 0.000 1.039 205 T CA 1.734 63.827 62.100 -0.011 0.000 1.142 205 T CB -0.235 68.644 68.868 0.019 0.000 0.866 205 T HN 0.607 nan 8.240 nan 0.000 0.444 206 E N 0.639 120.805 120.200 -0.056 0.000 2.051 206 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 206 E C 2.411 178.947 176.600 -0.108 0.000 0.991 206 E CA 0.798 57.154 56.400 -0.073 0.000 0.799 206 E CB 0.008 29.650 29.700 -0.097 0.000 0.748 206 E HN 0.222 nan 8.360 nan 0.000 0.449 207 K N 0.540 120.823 120.400 -0.194 0.000 2.097 207 K HA -0.071 4.249 4.320 -0.001 0.000 0.205 207 K C 2.221 178.774 176.600 -0.079 0.000 1.050 207 K CA 0.608 56.795 56.287 -0.168 0.000 0.938 207 K CB -0.614 31.745 32.500 -0.234 0.000 0.718 207 K HN 0.056 nan 8.250 nan 0.000 0.442 208 V N 1.919 121.796 119.914 -0.062 0.000 2.270 208 V HA -0.196 3.923 4.120 -0.001 0.000 0.245 208 V C 2.448 178.525 176.094 -0.029 0.000 1.043 208 V CA 1.421 63.698 62.300 -0.038 0.000 1.014 208 V CB -0.437 31.368 31.823 -0.030 0.000 0.645 208 V HN 0.177 nan 8.190 nan 0.000 0.447 209 L N -0.003 121.217 121.223 -0.005 0.000 2.083 209 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 209 L C 2.705 179.642 176.870 0.110 0.000 1.083 209 L CA 1.457 56.327 54.840 0.051 0.000 0.752 209 L CB -0.812 41.303 42.059 0.093 0.000 0.899 209 L HN 0.381 nan 8.230 nan 0.000 0.433 210 A N 0.149 123.006 122.820 0.061 0.000 1.902 210 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 210 A C 2.548 180.161 177.584 0.049 0.000 1.181 210 A CA 1.716 53.795 52.037 0.071 0.000 0.623 210 A CB -0.612 18.398 19.000 0.017 0.000 0.818 210 A HN 0.398 nan 8.150 nan 0.000 0.443 211 A N -0.603 122.218 122.820 0.003 0.000 1.898 211 A HA 0.028 4.347 4.320 -0.001 0.000 0.216 211 A C 2.228 179.781 177.584 -0.051 0.000 1.181 211 A CA 1.694 53.722 52.037 -0.016 0.000 0.620 211 A CB -0.907 18.077 19.000 -0.025 0.000 0.819 211 A HN 0.365 nan 8.150 nan 0.000 0.442 212 V N -1.434 118.416 119.914 -0.107 0.000 2.287 212 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 212 V C 2.373 178.255 176.094 -0.352 0.000 1.053 212 V CA 2.082 64.227 62.300 -0.258 0.000 1.027 212 V CB -1.021 30.577 31.823 -0.376 0.000 0.646 212 V HN 0.668 nan 8.190 nan 0.000 0.447 213 Y N 0.141 120.423 120.300 -0.030 0.000 2.373 213 Y HA -0.112 4.437 4.550 -0.001 0.000 0.293 213 Y C 2.374 178.270 175.900 -0.006 0.000 1.129 213 Y CA 1.466 59.554 58.100 -0.021 0.000 1.226 213 Y CB -0.328 38.120 38.460 -0.020 0.000 1.000 213 Y HN 0.167 nan 8.280 nan 0.000 0.549 214 K N 0.854 121.305 120.400 0.085 0.000 2.057 214 K HA -0.058 4.262 4.320 -0.001 0.000 0.206 214 K C 2.153 178.776 176.600 0.038 0.000 1.050 214 K CA 1.378 57.702 56.287 0.061 0.000 0.935 214 K CB -0.629 31.896 32.500 0.042 0.000 0.715 214 K HN 0.138 nan 8.250 nan 0.000 0.439 215 A N 0.922 123.747 122.820 0.007 0.000 1.902 215 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 215 A C 2.239 179.850 177.584 0.044 0.000 1.181 215 A CA 1.613 53.668 52.037 0.030 0.000 0.623 215 A CB -0.739 18.227 19.000 -0.056 0.000 0.818 215 A HN 0.320 nan 8.150 nan 0.000 0.443 216 L N -0.599 120.599 121.223 -0.041 0.000 2.083 216 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 216 L C 2.913 179.814 176.870 0.051 0.000 1.083 216 L CA 1.540 56.366 54.840 -0.024 0.000 0.752 216 L CB -0.539 41.487 42.059 -0.056 0.000 0.899 216 L HN 0.540 nan 8.230 nan 0.000 0.433 217 S N -0.083 115.656 115.700 0.065 0.000 2.355 217 S HA -0.190 4.280 4.470 -0.001 0.000 0.222 217 S C 1.586 176.175 174.600 -0.019 0.000 1.031 217 S CA 1.565 59.803 58.200 0.063 0.000 0.993 217 S CB -0.154 63.090 63.200 0.073 0.000 0.859 217 S HN 0.394 nan 8.310 nan 0.000 0.453 218 D N 0.487 120.862 120.400 -0.041 0.000 2.178 218 D HA -0.068 4.571 4.640 -0.001 0.000 0.201 218 D C 1.323 177.335 176.300 -0.481 0.000 0.980 218 D CA 1.081 54.971 54.000 -0.184 0.000 0.842 218 D CB -0.447 40.293 40.800 -0.099 0.000 0.948 218 D HN 0.618 nan 8.370 nan 0.000 0.472 219 H N -0.134 118.740 119.070 -0.327 0.000 2.524 219 H HA 0.043 4.598 4.556 -0.002 0.000 0.280 219 H C -0.012 175.164 175.328 -0.252 0.000 1.018 219 H CA 0.154 56.008 56.048 -0.323 0.000 1.165 219 H CB 0.142 29.813 29.762 -0.152 0.000 1.411 219 H HN 0.277 nan 8.280 nan 0.000 0.569 220 H N -0.618 118.514 119.070 0.104 0.000 2.770 220 H HA -0.148 4.407 4.556 -0.002 0.000 0.309 220 H C 0.152 175.540 175.328 0.099 0.000 1.206 220 H CA 0.316 56.415 56.048 0.086 0.000 1.147 220 H CB -2.145 27.656 29.762 0.065 0.000 1.422 220 H HN 0.282 nan 8.280 nan 0.000 0.420 221 I N 0.846 121.513 120.570 0.161 0.000 2.496 221 I HA -0.047 4.123 4.170 -0.001 0.000 0.285 221 I C 1.161 177.388 176.117 0.183 0.000 1.080 221 I CA -0.463 60.916 61.300 0.132 0.000 1.404 221 I CB -0.141 37.889 38.000 0.050 0.000 1.403 221 I HN 0.142 nan 8.210 nan 0.000 0.539 222 Y N 6.903 127.233 120.300 0.050 0.000 2.613 222 Y HA 0.187 4.737 4.550 -0.001 0.000 0.354 222 Y C 0.892 176.822 175.900 0.049 0.000 1.063 222 Y CA -0.151 57.979 58.100 0.049 0.000 1.384 222 Y CB 0.406 38.888 38.460 0.037 0.000 1.199 222 Y HN 0.517 nan 8.280 nan 0.000 0.517 223 L N 3.273 124.405 121.223 -0.151 0.000 2.079 223 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 223 L C 1.620 178.292 176.870 -0.329 0.000 1.081 223 L CA 1.521 56.267 54.840 -0.157 0.000 0.752 223 L CB -0.192 41.840 42.059 -0.045 0.000 0.896 223 L HN 0.521 nan 8.230 nan 0.000 0.433 224 E N 0.163 119.959 120.200 -0.673 0.000 2.333 224 E HA -0.108 4.242 4.350 -0.001 0.000 0.198 224 E C 1.672 178.005 176.600 -0.445 0.000 1.007 224 E CA 0.966 57.031 56.400 -0.558 0.000 0.845 224 E CB -0.192 29.149 29.700 -0.598 0.000 0.766 224 E HN 0.424 nan 8.360 nan 0.000 0.507 225 G N 0.533 109.009 108.800 -0.540 0.000 3.820 225 G HA2 0.159 4.118 3.960 -0.001 0.000 0.293 225 G HA3 0.159 4.118 3.960 -0.001 0.000 0.293 225 G C -0.071 174.803 174.900 -0.044 0.000 1.152 225 G CA 0.219 45.274 45.100 -0.075 0.000 0.921 225 G HN 0.209 nan 8.290 nan 0.000 0.544 226 T N -2.341 112.152 114.554 -0.101 0.000 2.841 226 T HA 0.769 5.118 4.350 -0.001 0.000 0.296 226 T C -0.888 173.758 174.700 -0.091 0.000 1.166 226 T CA -0.821 61.241 62.100 -0.064 0.000 1.007 226 T CB 2.262 71.107 68.868 -0.038 0.000 1.253 226 T HN -0.042 nan 8.240 nan 0.000 0.511 227 L N 0.659 121.837 121.223 -0.075 0.000 2.350 227 L HA 0.757 5.097 4.340 -0.001 0.000 0.260 227 L C -1.457 175.361 176.870 -0.086 0.000 1.015 227 L CA -1.362 53.406 54.840 -0.120 0.000 0.821 227 L CB 2.258 44.217 42.059 -0.166 0.000 1.370 227 L HN 0.657 nan 8.230 nan 0.000 0.416 228 L N 2.077 123.215 121.223 -0.142 0.000 2.341 228 L HA 0.468 4.807 4.340 -0.001 0.000 0.278 228 L C -0.621 176.138 176.870 -0.186 0.000 1.005 228 L CA -0.135 54.626 54.840 -0.130 0.000 0.818 228 L CB 1.428 43.406 42.059 -0.136 0.000 1.259 228 L HN 0.521 nan 8.230 nan 0.000 0.418 229 K N 7.165 127.500 120.400 -0.107 0.000 2.540 229 K HA 0.535 4.854 4.320 -0.001 0.000 0.218 229 K C -2.793 173.787 176.600 -0.035 0.000 1.017 229 K CA -1.540 54.697 56.287 -0.084 0.000 1.029 229 K CB 1.023 33.519 32.500 -0.006 0.000 1.348 229 K HN 0.425 nan 8.250 nan 0.000 0.508 230 P HA 0.198 nan 4.420 nan 0.000 0.288 230 P C -1.226 176.180 177.300 0.176 0.000 1.297 230 P CA -0.756 62.368 63.100 0.040 0.000 0.864 230 P CB 1.034 32.738 31.700 0.006 0.000 1.237 231 N N 0.740 119.531 118.700 0.152 0.000 2.503 231 N HA 0.160 4.899 4.740 -0.001 0.000 0.267 231 N C 0.210 175.846 175.510 0.210 0.000 1.214 231 N CA -0.248 52.899 53.050 0.162 0.000 0.959 231 N CB 0.444 38.980 38.487 0.080 0.000 1.142 231 N HN 0.392 nan 8.380 nan 0.000 0.455 232 M N 0.493 120.174 119.600 0.134 0.000 2.202 232 M HA 0.137 4.616 4.480 -0.001 0.000 0.316 232 M C -0.084 176.219 176.300 0.004 0.000 1.138 232 M CA -0.644 54.645 55.300 -0.019 0.000 1.151 232 M CB 0.924 33.413 32.600 -0.185 0.000 1.422 232 M HN 0.225 nan 8.290 nan 0.000 0.471 233 V N 1.573 121.475 119.914 -0.020 0.000 2.368 233 V HA 0.377 4.496 4.120 -0.001 0.000 0.266 233 V C 0.244 176.310 176.094 -0.047 0.000 1.045 233 V CA -0.196 62.100 62.300 -0.007 0.000 0.899 233 V CB 0.411 32.242 31.823 0.012 0.000 1.006 233 V HN 1.006 nan 8.190 nan 0.000 0.470 234 T N 4.158 118.684 114.554 -0.047 0.000 2.841 234 T HA 0.657 5.006 4.350 -0.001 0.000 0.296 234 T C -3.079 171.559 174.700 -0.103 0.000 1.166 234 T CA -2.031 60.012 62.100 -0.095 0.000 1.007 234 T CB 2.617 71.446 68.868 -0.064 0.000 1.253 234 T HN 0.365 nan 8.240 nan 0.000 0.511 235 P HA 0.336 nan 4.420 nan 0.000 0.274 235 P C 0.557 177.715 177.300 -0.237 0.000 1.256 235 P CA -0.042 62.956 63.100 -0.169 0.000 0.795 235 P CB 0.138 31.811 31.700 -0.045 0.000 1.038 236 G N -0.119 108.306 108.800 -0.626 0.000 2.594 236 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.243 236 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.243 236 G C 0.987 175.732 174.900 -0.259 0.000 1.229 236 G CA -0.106 44.536 45.100 -0.762 0.000 0.843 236 G HN 0.557 nan 8.290 nan 0.000 0.578 237 H N 1.350 120.347 119.070 -0.122 0.000 2.387 237 H HA -0.125 4.431 4.556 -0.001 0.000 0.299 237 H C 2.574 177.867 175.328 -0.059 0.000 1.099 237 H CA 1.641 57.654 56.048 -0.059 0.000 1.315 237 H CB -0.179 29.568 29.762 -0.025 0.000 1.380 237 H HN 0.482 nan 8.280 nan 0.000 0.513 238 A N 0.077 122.929 122.820 0.052 0.000 2.337 238 A HA 0.101 4.420 4.320 -0.001 0.000 0.227 238 A C 0.897 178.472 177.584 -0.016 0.000 1.259 238 A CA -0.235 51.811 52.037 0.015 0.000 0.870 238 A CB -0.637 18.372 19.000 0.015 0.000 0.927 238 A HN 0.373 nan 8.150 nan 0.000 0.497 239 C N 1.503 120.780 119.300 -0.039 0.000 2.632 239 C HA 0.322 4.781 4.460 -0.001 0.000 0.415 239 C C 2.295 177.290 174.990 0.008 0.000 1.332 239 C CA 0.657 59.663 59.018 -0.020 0.000 1.874 239 C CB -0.416 27.322 27.740 -0.004 0.000 2.596 239 C HN 0.699 nan 8.230 nan 0.000 0.590 240 T N 2.022 116.576 114.554 -0.001 0.000 2.942 240 T HA -0.074 4.275 4.350 -0.001 0.000 0.265 240 T C 0.782 175.458 174.700 -0.041 0.000 1.062 240 T CA 0.721 62.811 62.100 -0.016 0.000 1.139 240 T CB -0.186 68.670 68.868 -0.019 0.000 0.883 240 T HN 0.861 nan 8.240 nan 0.000 0.468 241 Q N 2.473 122.242 119.800 -0.051 0.000 2.332 241 Q HA 0.220 4.559 4.340 -0.001 0.000 0.263 241 Q C -0.316 175.538 176.000 -0.243 0.000 0.979 241 Q CA -0.629 55.070 55.803 -0.173 0.000 0.885 241 Q CB 0.557 29.163 28.738 -0.219 0.000 1.218 241 Q HN 0.601 nan 8.270 nan 0.000 0.405 242 K N 2.246 122.444 120.400 -0.336 0.000 2.123 242 K HA 0.396 4.715 4.320 -0.001 0.000 0.259 242 K C -1.437 174.870 176.600 -0.489 0.000 0.960 242 K CA -0.608 55.526 56.287 -0.255 0.000 0.872 242 K CB 1.133 33.549 32.500 -0.140 0.000 1.079 242 K HN 0.435 nan 8.250 nan 0.000 0.440 243 Y N -0.052 120.216 120.300 -0.054 0.000 2.545 243 Y HA 0.248 4.798 4.550 -0.001 0.000 0.348 243 Y C 0.138 175.975 175.900 -0.104 0.000 1.002 243 Y CA -0.921 57.149 58.100 -0.050 0.000 1.039 243 Y CB 2.454 40.898 38.460 -0.026 0.000 1.271 243 Y HN 0.857 nan 8.280 nan 0.000 0.467 244 S N -0.942 114.807 115.700 0.081 0.000 2.669 244 S HA 0.191 4.661 4.470 -0.001 0.000 0.270 244 S C 0.284 174.854 174.600 -0.051 0.000 1.225 244 S CA -0.388 57.795 58.200 -0.028 0.000 0.991 244 S CB 0.641 63.868 63.200 0.046 0.000 0.987 244 S HN 0.813 nan 8.310 nan 0.000 0.552 245 H N 0.276 119.389 119.070 0.072 0.000 2.457 245 H HA 0.035 4.590 4.556 -0.001 0.000 0.294 245 H C 1.663 177.014 175.328 0.038 0.000 1.064 245 H CA 1.678 57.755 56.048 0.048 0.000 1.330 245 H CB -0.043 29.742 29.762 0.039 0.000 1.395 245 H HN 0.646 nan 8.280 nan 0.000 0.541 246 E N 0.710 120.999 120.200 0.148 0.000 2.106 246 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 246 E C 1.859 178.503 176.600 0.072 0.000 0.984 246 E CA 1.043 57.499 56.400 0.092 0.000 0.806 246 E CB 0.035 29.786 29.700 0.085 0.000 0.750 246 E HN 0.591 nan 8.360 nan 0.000 0.458 247 E N 0.003 120.277 120.200 0.124 0.000 2.107 247 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 247 E C 1.881 178.545 176.600 0.107 0.000 0.982 247 E CA 0.489 57.008 56.400 0.198 0.000 0.809 247 E CB -0.010 29.875 29.700 0.308 0.000 0.756 247 E HN 0.182 nan 8.360 nan 0.000 0.459 248 I N 1.469 122.073 120.570 0.056 0.000 2.179 248 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 248 I C 2.527 178.623 176.117 -0.034 0.000 1.088 248 I CA 1.187 62.484 61.300 -0.005 0.000 1.357 248 I CB -1.328 36.672 38.000 0.001 0.000 1.051 248 I HN 0.026 nan 8.210 nan 0.000 0.409 249 A N 0.240 123.046 122.820 -0.024 0.000 1.877 249 A HA -0.261 4.058 4.320 -0.001 0.000 0.216 249 A C 2.340 179.865 177.584 -0.098 0.000 1.186 249 A CA 1.998 54.004 52.037 -0.053 0.000 0.620 249 A CB -0.619 18.372 19.000 -0.016 0.000 0.822 249 A HN 0.362 nan 8.150 nan 0.000 0.443 250 M N 0.266 119.760 119.600 -0.177 0.000 2.086 250 M HA -0.037 4.442 4.480 -0.001 0.000 0.261 250 M C 2.164 178.206 176.300 -0.430 0.000 1.067 250 M CA 1.822 56.876 55.300 -0.410 0.000 1.116 250 M CB -0.667 31.471 32.600 -0.770 0.000 1.348 250 M HN 0.373 nan 8.290 nan 0.000 0.407 251 A N -1.365 121.299 122.820 -0.261 0.000 1.902 251 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 251 A C 2.201 179.786 177.584 0.002 0.000 1.181 251 A CA 2.272 54.308 52.037 -0.002 0.000 0.623 251 A CB -1.361 17.720 19.000 0.135 0.000 0.818 251 A HN 0.566 nan 8.150 nan 0.000 0.443 252 T N -0.324 114.216 114.554 -0.024 0.000 2.668 252 T HA -0.115 4.235 4.350 -0.001 0.000 0.262 252 T C 1.909 176.643 174.700 0.057 0.000 1.045 252 T CA 1.679 63.783 62.100 0.006 0.000 1.152 252 T CB -0.505 68.317 68.868 -0.078 0.000 0.864 252 T HN 0.136 nan 8.240 nan 0.000 0.419 253 V N 1.623 121.564 119.914 0.045 0.000 2.407 253 V HA -0.196 3.924 4.120 -0.001 0.000 0.248 253 V C 2.779 178.940 176.094 0.111 0.000 1.055 253 V CA 2.003 64.374 62.300 0.119 0.000 1.049 253 V CB -1.179 30.696 31.823 0.087 0.000 0.662 253 V HN 0.548 nan 8.190 nan 0.000 0.455 254 T N 0.336 114.907 114.554 0.028 0.000 2.708 254 T HA -0.154 4.195 4.350 -0.001 0.000 0.266 254 T C 2.095 176.846 174.700 0.086 0.000 1.037 254 T CA 1.623 63.751 62.100 0.047 0.000 1.146 254 T CB -0.430 68.447 68.868 0.015 0.000 0.865 254 T HN 0.581 nan 8.240 nan 0.000 0.435 255 A N 1.308 124.174 122.820 0.077 0.000 1.908 255 A HA -0.036 4.284 4.320 -0.001 0.000 0.218 255 A C 2.299 179.920 177.584 0.061 0.000 1.181 255 A CA 1.341 53.419 52.037 0.067 0.000 0.627 255 A CB -0.870 18.165 19.000 0.058 0.000 0.818 255 A HN 0.492 nan 8.150 nan 0.000 0.445 256 L N -1.436 119.824 121.223 0.062 0.000 2.056 256 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 256 L C 2.801 179.780 176.870 0.181 0.000 1.078 256 L CA 1.421 56.250 54.840 -0.018 0.000 0.749 256 L CB -0.511 41.420 42.059 -0.215 0.000 0.901 256 L HN 0.317 nan 8.230 nan 0.000 0.433 257 R N 0.050 120.750 120.500 0.332 0.000 2.152 257 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 257 R C 2.223 178.632 176.300 0.182 0.000 1.117 257 R CA 1.123 57.424 56.100 0.336 0.000 0.981 257 R CB -0.161 30.256 30.300 0.195 0.000 0.870 257 R HN 0.336 nan 8.270 nan 0.000 0.451 258 R N -0.714 119.860 120.500 0.123 0.000 2.299 258 R HA 0.005 4.344 4.340 -0.001 0.000 0.197 258 R C 1.360 177.694 176.300 0.056 0.000 0.971 258 R CA 1.423 57.569 56.100 0.078 0.000 1.030 258 R CB 0.438 30.777 30.300 0.065 0.000 0.932 258 R HN 0.335 nan 8.270 nan 0.000 0.477 259 T N -4.947 109.638 114.554 0.052 0.000 3.098 259 T HA 0.154 4.503 4.350 -0.001 0.000 0.256 259 T C 0.441 175.085 174.700 -0.094 0.000 0.921 259 T CA -0.314 61.798 62.100 0.020 0.000 0.916 259 T CB 0.270 69.169 68.868 0.051 0.000 1.246 259 T HN -0.177 nan 8.240 nan 0.000 0.511 260 V N 4.609 124.439 119.914 -0.140 0.000 2.389 260 V HA 0.392 4.511 4.120 -0.001 0.000 0.264 260 V C -2.499 173.539 176.094 -0.093 0.000 1.049 260 V CA -1.928 60.117 62.300 -0.424 0.000 0.932 260 V CB 0.551 32.004 31.823 -0.617 0.000 1.011 260 V HN 0.258 nan 8.190 nan 0.000 0.475 261 P HA 0.091 nan 4.420 nan 0.000 0.266 261 P C -1.751 175.633 177.300 0.140 0.000 1.195 261 P CA -1.091 61.964 63.100 -0.076 0.000 0.768 261 P CB 0.202 31.804 31.700 -0.164 0.000 0.838 262 P HA -0.174 nan 4.420 nan 0.000 0.225 262 P C 0.914 178.235 177.300 0.036 0.000 1.148 262 P CA 1.211 64.293 63.100 -0.031 0.000 0.779 262 P CB -0.230 31.363 31.700 -0.178 0.000 0.780 263 A N 0.118 122.948 122.820 0.017 0.000 2.015 263 A HA -0.014 4.305 4.320 -0.001 0.000 0.219 263 A C 1.284 178.856 177.584 -0.020 0.000 1.163 263 A CA 0.537 52.565 52.037 -0.014 0.000 0.646 263 A CB -1.178 17.800 19.000 -0.037 0.000 0.806 263 A HN 0.085 nan 8.150 nan 0.000 0.448 264 V N 1.462 121.394 119.914 0.029 0.000 2.493 264 V HA -0.020 4.099 4.120 -0.001 0.000 0.292 264 V C 1.649 177.751 176.094 0.013 0.000 1.016 264 V CA 0.923 63.215 62.300 -0.013 0.000 1.097 264 V CB 0.469 32.237 31.823 -0.091 0.000 0.947 264 V HN 0.563 nan 8.190 nan 0.000 0.479 265 T N 3.671 118.152 114.554 -0.121 0.000 2.788 265 T HA 0.086 4.435 4.350 -0.001 0.000 0.268 265 T C 0.762 175.355 174.700 -0.178 0.000 1.044 265 T CA 1.423 63.378 62.100 -0.241 0.000 1.139 265 T CB -0.020 68.577 68.868 -0.452 0.000 0.867 265 T HN 0.976 nan 8.240 nan 0.000 0.454 266 G N -0.482 108.220 108.800 -0.162 0.000 2.632 266 G HA2 0.501 4.460 3.960 -0.001 0.000 0.292 266 G HA3 0.501 4.460 3.960 -0.001 0.000 0.292 266 G C -2.012 172.731 174.900 -0.261 0.000 1.465 266 G CA -0.687 44.314 45.100 -0.166 0.000 0.824 266 G HN 0.071 nan 8.290 nan 0.000 0.509 267 V N 1.309 121.027 119.914 -0.328 0.000 2.378 267 V HA 0.623 4.742 4.120 -0.001 0.000 0.288 267 V C 0.180 175.931 176.094 -0.572 0.000 1.016 267 V CA -0.451 61.528 62.300 -0.536 0.000 0.840 267 V CB 1.426 32.791 31.823 -0.763 0.000 0.994 267 V HN 1.055 nan 8.190 nan 0.000 0.431 268 T N 1.943 116.206 114.554 -0.484 0.000 2.947 268 T HA 0.599 4.949 4.350 -0.001 0.000 0.337 268 T C -0.455 174.090 174.700 -0.258 0.000 1.139 268 T CA -0.405 61.483 62.100 -0.353 0.000 0.992 268 T CB -0.198 68.507 68.868 -0.272 0.000 1.043 268 T HN 0.131 nan 8.240 nan 0.000 0.498 269 F N 3.165 123.117 119.950 0.005 0.000 2.563 269 F HA 0.376 4.902 4.527 -0.001 0.000 0.363 269 F C 0.821 176.777 175.800 0.259 0.000 1.123 269 F CA -1.264 56.808 58.000 0.119 0.000 1.307 269 F CB 0.272 39.380 39.000 0.179 0.000 1.115 269 F HN 0.556 nan 8.300 nan 0.000 0.592 270 L N 0.245 121.724 121.223 0.427 0.000 2.379 270 L HA 0.521 4.860 4.340 -0.001 0.000 0.269 270 L C 0.857 177.923 176.870 0.326 0.000 1.084 270 L CA -0.225 54.830 54.840 0.358 0.000 0.802 270 L CB 1.024 43.204 42.059 0.202 0.000 1.175 270 L HN 0.610 nan 8.230 nan 0.000 0.448 271 S N -0.097 115.690 115.700 0.145 0.000 2.478 271 S HA 0.156 4.625 4.470 -0.001 0.000 0.222 271 S C 1.410 175.986 174.600 -0.040 0.000 1.008 271 S CA 0.112 58.213 58.200 -0.165 0.000 0.928 271 S CB -0.901 61.971 63.200 -0.547 0.000 0.781 271 S HN 1.574 nan 8.310 nan 0.000 0.518 272 G N 1.405 110.225 108.800 0.032 0.000 2.441 272 G HA2 0.081 4.040 3.960 -0.001 0.000 0.298 272 G HA3 0.081 4.040 3.960 -0.001 0.000 0.298 272 G C 1.054 176.000 174.900 0.077 0.000 0.949 272 G CA 0.454 45.586 45.100 0.053 0.000 1.072 272 G HN 1.785 nan 8.290 nan 0.000 0.512 273 G N -1.813 107.019 108.800 0.053 0.000 2.234 273 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.235 273 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.235 273 G C 0.479 175.406 174.900 0.046 0.000 0.997 273 G CA 0.666 45.812 45.100 0.076 0.000 0.623 273 G HN 1.043 nan 8.290 nan 0.000 0.514 274 Q N 1.404 121.215 119.800 0.020 0.000 2.421 274 Q HA 0.481 4.821 4.340 -0.001 0.000 0.255 274 Q C 1.174 177.141 176.000 -0.055 0.000 1.013 274 Q CA 0.416 56.214 55.803 -0.008 0.000 0.895 274 Q CB 0.831 29.538 28.738 -0.051 0.000 1.271 274 Q HN 0.721 nan 8.270 nan 0.000 0.460 275 S N 0.795 116.474 115.700 -0.035 0.000 2.596 275 S HA 0.005 4.474 4.470 -0.001 0.000 0.260 275 S C 0.709 175.264 174.600 -0.075 0.000 1.336 275 S CA -0.434 57.742 58.200 -0.040 0.000 0.993 275 S CB 0.783 63.975 63.200 -0.013 0.000 0.923 275 S HN 0.673 nan 8.310 nan 0.000 0.567 276 E N 0.521 120.683 120.200 -0.062 0.000 2.058 276 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 276 E C 1.900 178.449 176.600 -0.084 0.000 0.997 276 E CA 1.603 57.954 56.400 -0.081 0.000 0.801 276 E CB -0.204 29.475 29.700 -0.034 0.000 0.746 276 E HN 0.839 nan 8.360 nan 0.000 0.450 277 E N 1.149 121.329 120.200 -0.035 0.000 2.106 277 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 277 E C 1.857 178.448 176.600 -0.015 0.000 0.984 277 E CA 1.154 57.551 56.400 -0.005 0.000 0.806 277 E CB 0.015 29.738 29.700 0.038 0.000 0.750 277 E HN 0.252 nan 8.360 nan 0.000 0.458 278 E N -0.464 119.731 120.200 -0.009 0.000 2.051 278 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 278 E C 1.927 178.512 176.600 -0.025 0.000 0.991 278 E CA 1.111 57.525 56.400 0.023 0.000 0.799 278 E CB -0.237 29.491 29.700 0.046 0.000 0.748 278 E HN 0.330 nan 8.360 nan 0.000 0.449 279 A N 0.354 123.108 122.820 -0.109 0.000 1.933 279 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 279 A C 2.330 179.888 177.584 -0.043 0.000 1.175 279 A CA 1.846 53.775 52.037 -0.179 0.000 0.628 279 A CB -0.422 18.229 19.000 -0.581 0.000 0.814 279 A HN 0.258 nan 8.150 nan 0.000 0.444 280 S N -0.275 115.364 115.700 -0.103 0.000 2.371 280 S HA -0.032 4.437 4.470 -0.001 0.000 0.224 280 S C 1.810 176.326 174.600 -0.140 0.000 1.029 280 S CA 1.265 59.336 58.200 -0.216 0.000 0.978 280 S CB -0.425 62.459 63.200 -0.526 0.000 0.833 280 S HN 0.553 nan 8.310 nan 0.000 0.466 281 I N 2.240 122.776 120.570 -0.057 0.000 2.179 281 I HA -0.197 3.972 4.170 -0.001 0.000 0.242 281 I C 2.142 178.209 176.117 -0.083 0.000 1.088 281 I CA 0.910 62.170 61.300 -0.067 0.000 1.357 281 I CB -0.478 37.316 38.000 -0.342 0.000 1.051 281 I HN 0.229 nan 8.210 nan 0.000 0.409 282 N N 0.843 119.522 118.700 -0.034 0.000 2.120 282 N HA -0.174 4.565 4.740 -0.001 0.000 0.188 282 N C 1.824 177.321 175.510 -0.022 0.000 1.024 282 N CA 1.190 54.254 53.050 0.024 0.000 0.852 282 N CB -0.440 38.069 38.487 0.038 0.000 1.003 282 N HN 0.205 nan 8.380 nan 0.000 0.424 283 L N 1.617 122.840 121.223 0.001 0.000 2.046 283 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 283 L C 1.829 178.725 176.870 0.043 0.000 1.077 283 L CA 1.639 56.495 54.840 0.027 0.000 0.747 283 L CB -1.059 41.072 42.059 0.120 0.000 0.896 283 L HN 0.105 nan 8.230 nan 0.000 0.432 284 N N -0.332 118.396 118.700 0.046 0.000 2.084 284 N HA -0.162 4.577 4.740 -0.001 0.000 0.190 284 N C 1.830 177.377 175.510 0.061 0.000 1.030 284 N CA 1.654 54.753 53.050 0.082 0.000 0.849 284 N CB -0.256 38.327 38.487 0.160 0.000 1.012 284 N HN 0.462 nan 8.380 nan 0.000 0.423 285 A N 0.557 123.402 122.820 0.042 0.000 1.902 285 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 285 A C 2.320 179.922 177.584 0.029 0.000 1.181 285 A CA 1.231 53.292 52.037 0.041 0.000 0.623 285 A CB -0.854 18.185 19.000 0.064 0.000 0.818 285 A HN 0.415 nan 8.150 nan 0.000 0.443 286 I N 0.077 120.653 120.570 0.010 0.000 2.208 286 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 286 I C 2.088 178.246 176.117 0.067 0.000 1.097 286 I CA 1.333 62.640 61.300 0.010 0.000 1.363 286 I CB -0.404 37.561 38.000 -0.058 0.000 1.051 286 I HN 0.377 nan 8.210 nan 0.000 0.413 287 N N 0.727 119.475 118.700 0.080 0.000 2.396 287 N HA -0.109 4.630 4.740 -0.001 0.000 0.180 287 N C 1.412 176.959 175.510 0.061 0.000 1.028 287 N CA 0.921 54.025 53.050 0.089 0.000 0.893 287 N CB 0.085 38.629 38.487 0.095 0.000 0.967 287 N HN 0.454 nan 8.380 nan 0.000 0.440 288 K N 0.101 120.530 120.400 0.048 0.000 2.367 288 K HA 0.095 4.414 4.320 -0.001 0.000 0.194 288 K C 0.515 177.128 176.600 0.021 0.000 1.027 288 K CA -0.247 56.060 56.287 0.033 0.000 1.075 288 K CB 0.375 32.895 32.500 0.032 0.000 0.845 288 K HN 0.032 nan 8.250 nan 0.000 0.529 289 C N 4.488 123.800 119.300 0.020 0.000 2.523 289 C HA 0.038 4.497 4.460 -0.001 0.000 0.406 289 C C -1.485 173.502 174.990 -0.005 0.000 1.449 289 C CA -1.451 57.567 59.018 -0.000 0.000 1.588 289 C CB -0.011 27.726 27.740 -0.005 0.000 2.514 289 C HN 0.307 nan 8.230 nan 0.000 0.606 290 P HA 0.160 nan 4.420 nan 0.000 0.249 290 P C -0.643 176.639 177.300 -0.030 0.000 1.686 290 P CA 0.747 63.835 63.100 -0.020 0.000 0.873 290 P CB -0.421 31.267 31.700 -0.020 0.000 1.828 291 L N -0.259 120.948 121.223 -0.027 0.000 2.371 291 L HA 0.439 4.778 4.340 -0.001 0.000 0.262 291 L C 0.350 177.195 176.870 -0.042 0.000 1.006 291 L CA -1.449 53.371 54.840 -0.033 0.000 0.818 291 L CB 2.642 44.684 42.059 -0.028 0.000 1.354 291 L HN -0.080 nan 8.230 nan 0.000 0.415 292 L N 2.426 123.608 121.223 -0.067 0.000 2.410 292 L HA 0.162 4.502 4.340 -0.001 0.000 0.273 292 L C -0.523 176.229 176.870 -0.196 0.000 1.144 292 L CA 0.133 54.902 54.840 -0.118 0.000 0.863 292 L CB 0.180 42.163 42.059 -0.127 0.000 1.140 292 L HN 0.551 nan 8.230 nan 0.000 0.463 293 K N 6.763 127.023 120.400 -0.233 0.000 2.521 293 K HA 0.311 4.630 4.320 -0.001 0.000 0.248 293 K C -1.869 174.387 176.600 -0.573 0.000 0.978 293 K CA -1.363 54.687 56.287 -0.395 0.000 0.947 293 K CB 1.319 33.812 32.500 -0.012 0.000 1.165 293 K HN 0.404 nan 8.250 nan 0.000 0.445 294 P HA -0.046 nan 4.420 nan 0.000 0.245 294 P C -0.893 176.001 177.300 -0.676 0.000 1.212 294 P CA 0.213 62.806 63.100 -0.845 0.000 0.774 294 P CB 0.205 31.387 31.700 -0.865 0.000 0.999 295 W N -0.590 120.669 121.300 -0.068 0.000 2.962 295 W HA 0.674 5.333 4.660 -0.001 0.000 0.341 295 W C -0.617 175.850 176.519 -0.086 0.000 1.155 295 W CA -1.716 55.571 57.345 -0.097 0.000 1.165 295 W CB 0.957 30.340 29.460 -0.128 0.000 1.435 295 W HN -0.224 nan 8.180 nan 0.000 0.546 296 A N 2.320 125.237 122.820 0.160 0.000 2.511 296 A HA 0.464 4.783 4.320 -0.001 0.000 0.242 296 A C -0.578 177.051 177.584 0.075 0.000 1.069 296 A CA 0.043 52.121 52.037 0.068 0.000 0.763 296 A CB 0.181 19.161 19.000 -0.034 0.000 1.001 296 A HN 0.640 nan 8.150 nan 0.000 0.498 297 L N 3.425 124.715 121.223 0.112 0.000 2.337 297 L HA 0.418 4.757 4.340 -0.001 0.000 0.269 297 L C 0.520 177.480 176.870 0.151 0.000 1.018 297 L CA -0.137 54.797 54.840 0.156 0.000 0.876 297 L CB 1.187 43.442 42.059 0.327 0.000 1.236 297 L HN 0.924 nan 8.230 nan 0.000 0.436 298 T N 1.628 116.200 114.554 0.029 0.000 2.573 298 T HA 0.667 5.016 4.350 -0.001 0.000 0.259 298 T C -1.058 173.656 174.700 0.022 0.000 0.886 298 T CA -0.359 61.756 62.100 0.025 0.000 1.110 298 T CB 1.110 69.865 68.868 -0.189 0.000 1.421 298 T HN 0.197 nan 8.240 nan 0.000 0.523 299 F N 0.028 119.821 119.950 -0.262 0.000 2.556 299 F HA 0.845 5.371 4.527 -0.001 0.000 0.327 299 F C 0.032 175.614 175.800 -0.363 0.000 1.059 299 F CA -1.195 56.486 58.000 -0.533 0.000 0.953 299 F CB 1.710 39.968 39.000 -1.237 0.000 1.227 299 F HN 0.368 nan 8.300 nan 0.000 0.478 300 S N 1.804 117.436 115.700 -0.113 0.000 2.440 300 S HA 0.397 4.866 4.470 -0.001 0.000 0.142 300 S C -1.899 172.890 174.600 0.315 0.000 1.578 300 S CA -0.404 57.818 58.200 0.038 0.000 1.260 300 S CB -0.655 62.554 63.200 0.016 0.000 1.407 300 S HN 0.508 nan 8.310 nan 0.000 0.392 301 Y N 1.035 121.524 120.300 0.314 0.000 2.323 301 Y HA 0.634 5.183 4.550 -0.001 0.000 0.331 301 Y C 1.270 177.267 175.900 0.162 0.000 1.092 301 Y CA -0.622 57.607 58.100 0.216 0.000 1.150 301 Y CB 1.327 39.892 38.460 0.176 0.000 1.200 301 Y HN 0.478 nan 8.280 nan 0.000 0.472 302 G N 2.532 111.495 108.800 0.272 0.000 2.728 302 G HA2 0.009 3.968 3.960 -0.001 0.000 0.223 302 G HA3 0.009 3.968 3.960 -0.001 0.000 0.223 302 G C 1.407 176.386 174.900 0.133 0.000 1.379 302 G CA -0.154 45.047 45.100 0.168 0.000 0.870 302 G HN 0.538 nan 8.290 nan 0.000 0.591 303 R N 0.716 121.266 120.500 0.084 0.000 2.081 303 R HA 0.035 4.374 4.340 -0.001 0.000 0.235 303 R C 2.747 179.064 176.300 0.028 0.000 1.131 303 R CA 1.217 57.347 56.100 0.050 0.000 0.960 303 R CB -0.368 29.943 30.300 0.018 0.000 0.856 303 R HN 0.331 nan 8.270 nan 0.000 0.436 304 A N 0.309 123.106 122.820 -0.038 0.000 2.225 304 A HA -0.057 4.262 4.320 -0.001 0.000 0.215 304 A C 1.776 179.377 177.584 0.028 0.000 1.164 304 A CA 1.029 52.996 52.037 -0.116 0.000 0.710 304 A CB -0.146 18.545 19.000 -0.516 0.000 0.780 304 A HN 0.232 nan 8.150 nan 0.000 0.473 305 L N -2.494 118.811 121.223 0.137 0.000 2.749 305 L HA 0.105 4.444 4.340 -0.001 0.000 0.242 305 L C 2.048 179.056 176.870 0.231 0.000 1.103 305 L CA 0.303 55.269 54.840 0.210 0.000 0.906 305 L CB 0.218 42.467 42.059 0.317 0.000 1.228 305 L HN 0.369 nan 8.230 nan 0.000 0.517 306 Q N -0.712 119.188 119.800 0.166 0.000 2.316 306 Q HA 0.222 4.561 4.340 -0.001 0.000 0.235 306 Q C 2.162 178.262 176.000 0.167 0.000 0.863 306 Q CA 0.533 56.444 55.803 0.180 0.000 0.939 306 Q CB 0.610 29.470 28.738 0.205 0.000 1.108 306 Q HN 0.387 nan 8.270 nan 0.000 0.522 307 A N 1.362 124.248 122.820 0.110 0.000 1.870 307 A HA -0.287 4.032 4.320 -0.001 0.000 0.219 307 A C 2.232 179.870 177.584 0.091 0.000 1.224 307 A CA 2.370 54.454 52.037 0.078 0.000 0.650 307 A CB -0.884 18.141 19.000 0.042 0.000 0.836 307 A HN 0.272 nan 8.150 nan 0.000 0.454 308 S N -0.420 115.335 115.700 0.092 0.000 2.368 308 S HA 0.012 4.481 4.470 -0.001 0.000 0.225 308 S C 2.321 177.004 174.600 0.138 0.000 1.030 308 S CA 1.228 59.485 58.200 0.096 0.000 0.999 308 S CB -0.581 62.667 63.200 0.080 0.000 0.844 308 S HN 0.854 nan 8.310 nan 0.000 0.459 309 A N 1.558 124.484 122.820 0.176 0.000 1.883 309 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 309 A C 2.141 179.903 177.584 0.298 0.000 1.186 309 A CA 1.573 53.744 52.037 0.225 0.000 0.624 309 A CB -0.874 18.261 19.000 0.226 0.000 0.822 309 A HN 0.415 nan 8.150 nan 0.000 0.444 310 L N -0.163 121.233 121.223 0.290 0.000 2.042 310 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 310 L C 2.358 179.347 176.870 0.198 0.000 1.076 310 L CA 2.694 57.683 54.840 0.248 0.000 0.749 310 L CB -0.432 41.672 42.059 0.074 0.000 0.893 310 L HN 0.475 nan 8.230 nan 0.000 0.432 311 K N -1.044 119.433 120.400 0.129 0.000 2.057 311 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 311 K C 1.989 178.649 176.600 0.100 0.000 1.050 311 K CA 1.092 57.424 56.287 0.075 0.000 0.935 311 K CB -0.201 32.330 32.500 0.051 0.000 0.715 311 K HN 0.431 nan 8.250 nan 0.000 0.439 312 A N 0.414 123.324 122.820 0.150 0.000 1.972 312 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 312 A C 1.806 179.528 177.584 0.231 0.000 1.169 312 A CA 1.249 53.381 52.037 0.158 0.000 0.635 312 A CB -0.807 18.288 19.000 0.157 0.000 0.810 312 A HN 0.711 nan 8.150 nan 0.000 0.446 313 W N 0.207 121.556 121.300 0.081 0.000 2.407 313 W HA 0.158 4.817 4.660 -0.001 0.000 0.305 313 W C 1.650 178.207 176.519 0.065 0.000 1.196 313 W CA 1.637 59.046 57.345 0.106 0.000 1.311 313 W CB -0.657 28.899 29.460 0.160 0.000 1.135 313 W HN 0.658 nan 8.180 nan 0.000 0.514 314 G N -0.005 108.692 108.800 -0.171 0.000 2.200 314 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.268 314 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.268 314 G C 1.336 175.768 174.900 -0.780 0.000 0.986 314 G CA 1.337 46.210 45.100 -0.377 0.000 0.677 314 G HN 1.588 nan 8.290 nan 0.000 0.532 315 G N -1.568 106.148 108.800 -1.806 0.000 2.141 315 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.242 315 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.242 315 G C 0.105 174.526 174.900 -0.798 0.000 0.982 315 G CA 0.966 44.945 45.100 -1.868 0.000 0.662 315 G HN 1.103 nan 8.290 nan 0.000 0.527 316 K N 0.149 120.243 120.400 -0.511 0.000 2.265 316 K HA 0.429 4.749 4.320 -0.001 0.000 0.267 316 K C 1.091 177.854 176.600 0.272 0.000 0.994 316 K CA -0.464 55.790 56.287 -0.055 0.000 0.860 316 K CB 1.998 34.471 32.500 -0.045 0.000 1.099 316 K HN 0.121 nan 8.250 nan 0.000 0.448 317 K N 3.078 123.577 120.400 0.166 0.000 2.152 317 K HA -0.229 4.091 4.320 -0.001 0.000 0.206 317 K C 0.707 177.476 176.600 0.281 0.000 1.048 317 K CA 1.841 58.277 56.287 0.247 0.000 0.933 317 K CB 0.234 32.755 32.500 0.035 0.000 0.721 317 K HN 0.584 nan 8.250 nan 0.000 0.447 318 E N 0.441 120.747 120.200 0.176 0.000 2.118 318 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 318 E C 1.021 177.724 176.600 0.172 0.000 0.992 318 E CA 1.134 57.619 56.400 0.141 0.000 0.804 318 E CB -0.164 29.588 29.700 0.087 0.000 0.741 318 E HN 0.364 nan 8.360 nan 0.000 0.458 319 N N 0.812 119.652 118.700 0.233 0.000 2.314 319 N HA 0.013 4.752 4.740 -0.001 0.000 0.200 319 N C 1.333 177.010 175.510 0.278 0.000 1.135 319 N CA 0.032 53.225 53.050 0.239 0.000 0.835 319 N CB 0.344 38.975 38.487 0.241 0.000 0.989 319 N HN 0.110 nan 8.380 nan 0.000 0.478 320 L N 1.675 123.069 121.223 0.286 0.000 1.978 320 L HA -0.220 4.119 4.340 -0.001 0.000 0.218 320 L C 1.915 178.847 176.870 0.104 0.000 1.075 320 L CA 1.961 56.915 54.840 0.191 0.000 0.767 320 L CB -0.362 41.803 42.059 0.176 0.000 0.890 320 L HN -0.074 nan 8.230 nan 0.000 0.434 321 K N -0.146 120.313 120.400 0.098 0.000 2.103 321 K HA -0.089 4.230 4.320 -0.001 0.000 0.207 321 K C 2.094 178.742 176.600 0.080 0.000 1.048 321 K CA 1.457 57.786 56.287 0.071 0.000 0.930 321 K CB -0.866 31.672 32.500 0.065 0.000 0.716 321 K HN 0.540 nan 8.250 nan 0.000 0.444 322 A N 1.451 124.332 122.820 0.102 0.000 1.898 322 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 322 A C 2.429 180.085 177.584 0.119 0.000 1.181 322 A CA 1.949 54.047 52.037 0.102 0.000 0.620 322 A CB -0.529 18.537 19.000 0.110 0.000 0.819 322 A HN 0.303 nan 8.150 nan 0.000 0.442 323 A N -0.791 122.119 122.820 0.151 0.000 1.930 323 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 323 A C 2.101 179.762 177.584 0.127 0.000 1.175 323 A CA 1.485 53.623 52.037 0.170 0.000 0.627 323 A CB -0.489 18.650 19.000 0.232 0.000 0.815 323 A HN 0.641 nan 8.150 nan 0.000 0.443 324 Q N -1.064 118.787 119.800 0.085 0.000 2.167 324 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 324 Q C 2.012 178.081 176.000 0.115 0.000 0.970 324 Q CA 1.389 57.248 55.803 0.094 0.000 0.855 324 Q CB -0.097 28.665 28.738 0.041 0.000 0.911 324 Q HN 0.690 nan 8.270 nan 0.000 0.438 325 E N 1.056 121.304 120.200 0.081 0.000 2.077 325 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 325 E C 1.725 178.358 176.600 0.054 0.000 0.989 325 E CA 1.130 57.562 56.400 0.054 0.000 0.800 325 E CB 0.125 29.855 29.700 0.050 0.000 0.746 325 E HN 0.202 nan 8.360 nan 0.000 0.452 326 E N -0.439 119.814 120.200 0.088 0.000 2.077 326 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 326 E C 1.998 178.658 176.600 0.101 0.000 0.989 326 E CA 1.104 57.557 56.400 0.089 0.000 0.800 326 E CB -0.700 29.069 29.700 0.114 0.000 0.746 326 E HN 0.427 nan 8.360 nan 0.000 0.452 327 Y N 1.865 122.173 120.300 0.014 0.000 2.145 327 Y HA -0.217 4.332 4.550 -0.001 0.000 0.286 327 Y C 2.261 178.153 175.900 -0.013 0.000 1.145 327 Y CA 1.156 59.253 58.100 -0.004 0.000 1.148 327 Y CB -0.592 37.849 38.460 -0.031 0.000 0.981 327 Y HN -0.191 nan 8.280 nan 0.000 0.507 328 V N 1.116 120.860 119.914 -0.284 0.000 2.332 328 V HA -0.345 3.774 4.120 -0.001 0.000 0.248 328 V C 2.392 178.342 176.094 -0.240 0.000 1.055 328 V CA 2.403 64.489 62.300 -0.357 0.000 1.038 328 V CB -0.695 31.041 31.823 -0.145 0.000 0.651 328 V HN 0.351 nan 8.190 nan 0.000 0.450 329 K N -0.411 119.916 120.400 -0.123 0.000 2.057 329 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 329 K C 2.422 178.960 176.600 -0.103 0.000 1.049 329 K CA 1.196 57.438 56.287 -0.074 0.000 0.931 329 K CB -0.204 32.284 32.500 -0.019 0.000 0.714 329 K HN 0.277 nan 8.250 nan 0.000 0.440 330 R N 0.296 120.722 120.500 -0.123 0.000 2.090 330 R HA 0.005 4.345 4.340 -0.001 0.000 0.228 330 R C 2.170 178.319 176.300 -0.252 0.000 1.110 330 R CA 1.209 57.221 56.100 -0.146 0.000 0.973 330 R CB -0.937 29.325 30.300 -0.063 0.000 0.869 330 R HN 0.221 nan 8.270 nan 0.000 0.440 331 A N 1.186 123.810 122.820 -0.326 0.000 1.902 331 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 331 A C 2.352 179.799 177.584 -0.227 0.000 1.181 331 A CA 1.102 52.939 52.037 -0.333 0.000 0.623 331 A CB -0.533 18.166 19.000 -0.501 0.000 0.818 331 A HN 0.185 nan 8.150 nan 0.000 0.443 332 L N -0.880 120.234 121.223 -0.181 0.000 2.027 332 L HA -0.171 4.168 4.340 -0.001 0.000 0.206 332 L C 3.146 179.963 176.870 -0.088 0.000 1.074 332 L CA 1.051 55.833 54.840 -0.096 0.000 0.745 332 L CB -0.651 41.374 42.059 -0.057 0.000 0.898 332 L HN 0.431 nan 8.230 nan 0.000 0.433 333 A N 0.442 123.185 122.820 -0.129 0.000 1.865 333 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 333 A C 2.064 179.378 177.584 -0.449 0.000 1.191 333 A CA 2.108 54.009 52.037 -0.227 0.000 0.623 333 A CB -0.676 18.129 19.000 -0.325 0.000 0.826 333 A HN 0.468 nan 8.150 nan 0.000 0.444 334 N N -0.233 118.175 118.700 -0.486 0.000 2.309 334 N HA -0.104 4.635 4.740 -0.001 0.000 0.182 334 N C 1.971 177.309 175.510 -0.286 0.000 1.018 334 N CA 1.327 54.013 53.050 -0.606 0.000 0.876 334 N CB -0.344 37.392 38.487 -1.253 0.000 0.972 334 N HN 0.508 nan 8.380 nan 0.000 0.434 335 S N 0.874 116.502 115.700 -0.119 0.000 2.368 335 S HA 0.045 4.514 4.470 -0.001 0.000 0.225 335 S C 1.996 176.636 174.600 0.066 0.000 1.030 335 S CA 0.562 58.820 58.200 0.097 0.000 0.999 335 S CB -0.080 63.159 63.200 0.065 0.000 0.844 335 S HN 0.206 nan 8.310 nan 0.000 0.459 336 L N 0.894 122.136 121.223 0.033 0.000 2.109 336 L HA 0.019 4.359 4.340 -0.001 0.000 0.207 336 L C 2.940 179.870 176.870 0.099 0.000 1.086 336 L CA 1.063 55.958 54.840 0.091 0.000 0.760 336 L CB -0.665 41.503 42.059 0.181 0.000 0.910 336 L HN 0.397 nan 8.230 nan 0.000 0.437 337 A N 0.100 122.931 122.820 0.018 0.000 1.933 337 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 337 A C 2.308 179.939 177.584 0.077 0.000 1.175 337 A CA 1.614 53.664 52.037 0.023 0.000 0.628 337 A CB -1.110 17.797 19.000 -0.155 0.000 0.814 337 A HN 0.708 nan 8.150 nan 0.000 0.444 338 C N -1.760 117.606 119.300 0.109 0.000 2.546 338 C HA 0.273 4.732 4.460 -0.001 0.000 0.275 338 C C 1.579 176.630 174.990 0.101 0.000 1.393 338 C CA 0.434 59.537 59.018 0.142 0.000 1.703 338 C CB -1.659 26.196 27.740 0.192 0.000 1.710 338 C HN 0.613 nan 8.230 nan 0.000 0.581 339 Q N -0.012 119.841 119.800 0.088 0.000 2.164 339 Q HA 0.275 4.614 4.340 -0.001 0.000 0.226 339 Q C 1.489 177.529 176.000 0.068 0.000 0.813 339 Q CA 0.456 56.300 55.803 0.069 0.000 0.978 339 Q CB 0.906 29.680 28.738 0.060 0.000 1.149 339 Q HN 0.722 nan 8.270 nan 0.000 0.489 340 G N 2.112 110.961 108.800 0.082 0.000 2.179 340 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.257 340 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.257 340 G C 0.452 175.396 174.900 0.073 0.000 1.010 340 G CA 0.687 45.833 45.100 0.077 0.000 0.736 340 G HN 0.277 nan 8.290 nan 0.000 0.513 341 K N -0.962 119.492 120.400 0.090 0.000 2.414 341 K HA 0.236 4.555 4.320 -0.001 0.000 0.204 341 K C 0.292 176.956 176.600 0.106 0.000 1.026 341 K CA -0.632 55.699 56.287 0.074 0.000 1.108 341 K CB 0.713 33.248 32.500 0.059 0.000 0.855 341 K HN 0.381 nan 8.250 nan 0.000 0.517 342 Y N 2.515 122.810 120.300 -0.009 0.000 2.319 342 Y HA 0.134 4.683 4.550 -0.001 0.000 0.328 342 Y C 0.082 175.967 175.900 -0.026 0.000 1.133 342 Y CA -0.168 57.920 58.100 -0.021 0.000 1.265 342 Y CB 0.777 39.221 38.460 -0.028 0.000 1.218 342 Y HN 0.049 nan 8.280 nan 0.000 0.508 343 T N 3.445 117.558 114.554 -0.735 0.000 2.923 343 T HA 0.338 4.688 4.350 -0.001 0.000 0.311 343 T C -2.494 171.760 174.700 -0.742 0.000 1.183 343 T CA -1.934 59.813 62.100 -0.588 0.000 1.020 343 T CB 1.896 70.607 68.868 -0.262 0.000 1.165 343 T HN 0.288 nan 8.240 nan 0.000 0.482 344 P HA -0.052 nan 4.420 nan 0.000 0.226 344 P C 1.636 178.813 177.300 -0.205 0.000 1.146 344 P CA 0.757 63.667 63.100 -0.318 0.000 0.773 344 P CB 0.119 31.713 31.700 -0.177 0.000 0.772 345 S N -1.867 113.714 115.700 -0.197 0.000 2.368 345 S HA 0.055 4.525 4.470 -0.001 0.000 0.225 345 S C 1.350 175.894 174.600 -0.094 0.000 1.030 345 S CA 1.799 59.928 58.200 -0.118 0.000 0.999 345 S CB -0.510 62.629 63.200 -0.101 0.000 0.844 345 S HN 0.304 nan 8.310 nan 0.000 0.459 346 G N -0.232 108.498 108.800 -0.117 0.000 2.011 346 G HA2 0.041 4.000 3.960 -0.001 0.000 0.054 346 G HA3 0.041 4.000 3.960 -0.001 0.000 0.054 346 G C -0.921 173.972 174.900 -0.011 0.000 0.853 346 G CA -0.090 44.984 45.100 -0.044 0.000 1.135 346 G HN 0.348 nan 8.290 nan 0.000 0.372 347 Q N 0.896 120.697 119.800 0.001 0.000 2.217 347 Q HA 0.682 5.022 4.340 -0.001 0.000 0.340 347 Q C 0.019 176.022 176.000 0.004 0.000 0.893 347 Q CA 0.336 56.151 55.803 0.020 0.000 1.142 347 Q CB 1.520 30.273 28.738 0.025 0.000 1.288 347 Q HN 0.875 nan 8.270 nan 0.000 0.426 360 N N 3.097 121.748 118.700 -0.081 0.000 2.461 360 N HA 0.028 4.767 4.740 -0.001 0.000 0.188 360 N C 0.879 176.449 175.510 0.099 0.000 1.134 360 N CA 0.563 53.637 53.050 0.040 0.000 0.878 360 N CB -0.201 38.206 38.487 -0.132 0.000 0.972 360 N HN 0.649 nan 8.380 nan 0.000 0.456 361 H N -0.263 118.914 119.070 0.178 0.000 2.547 361 H HA 0.251 4.806 4.556 -0.001 0.000 0.272 361 H C 1.209 176.598 175.328 0.102 0.000 0.989 361 H CA 0.847 56.969 56.048 0.124 0.000 1.214 361 H CB 0.065 29.874 29.762 0.077 0.000 1.389 361 H HN 0.514 nan 8.280 nan 0.000 0.577 362 A N -0.036 122.884 122.820 0.167 0.000 2.278 362 A HA 0.149 4.468 4.320 -0.001 0.000 0.212 362 A C -0.052 177.397 177.584 -0.224 0.000 1.213 362 A CA -0.051 51.961 52.037 -0.041 0.000 0.840 362 A CB -0.256 18.660 19.000 -0.141 0.000 0.866 362 A HN 0.142 nan 8.150 nan 0.000 0.489 363 Y N 0.000 120.345 120.300 0.075 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.141 58.100 0.068 0.000 1.940 363 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758