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 2wtr_1_B DATA FIRST_RESID 2 DATA SEQUENCE GDKGTRVFKK ASPNGKLTVY LGKRDFVDHI DLVEPVDGVV LVDPEYLKER DATA SEQUENCE RVYVTLTCAF RYGRXXXXXV GLTFRKDLFV ANVQSFPPAP EDKKPLTRLQ DATA SEQUENCE ERLIKKLGEH AYPFTFEIPP NLPCSVTLQP GPEDTGKACG VDYEVKAFCA DATA SEQUENCE ENLEEKIHKR NSVRLVIRKV QYAPERXXPQ PTAETTRQFL MSDKPLHLEA DATA SEQUENCE SLDKEIYYHG EPISVNVHVT NNTNKTVKKI KISVRQYADI CLFNTAQYKC DATA SEQUENCE PVAMEEADDT VAPSSTFCKV YTLTPFLANN REKRGLALDG KLKHEDTNLA DATA SEQUENCE SSTLLREGAN REILGIIVSY KVKVKLVVSR XXXXXXXASS DVAVELPFTL DATA SEQUENCE MHPKPKEEPX XXXXXXXXXX XXXXXXXLDT NDDDIVFEDF ARQRLKGMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.888 174.900 -0.020 0.000 0.946 2 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 3 D N 0.437 120.823 120.400 -0.023 0.000 2.329 3 D HA 0.367 5.008 4.640 0.001 0.000 0.246 3 D C 0.714 176.994 176.300 -0.033 0.000 1.111 3 D CA -0.116 53.869 54.000 -0.026 0.000 0.941 3 D CB 1.597 42.381 40.800 -0.026 0.000 1.169 3 D HN 0.461 nan 8.370 nan 0.000 0.441 4 K N -0.152 120.226 120.400 -0.038 0.000 2.284 4 K HA 0.330 4.650 4.320 0.001 0.000 0.243 4 K C 0.962 177.525 176.600 -0.061 0.000 1.075 4 K CA -0.422 55.837 56.287 -0.047 0.000 0.868 4 K CB 0.146 32.617 32.500 -0.049 0.000 1.157 4 K HN 0.446 nan 8.250 nan 0.000 0.512 5 G N -0.168 108.587 108.800 -0.075 0.000 2.590 5 G HA2 -0.021 3.940 3.960 0.001 0.000 0.276 5 G HA3 -0.021 3.940 3.960 0.001 0.000 0.276 5 G C -0.669 174.164 174.900 -0.112 0.000 1.337 5 G CA -0.480 44.565 45.100 -0.092 0.000 1.030 5 G HN 0.581 nan 8.290 nan 0.000 0.534 6 T N 1.483 115.960 114.554 -0.128 0.000 2.902 6 T HA 0.206 4.557 4.350 0.001 0.000 0.301 6 T C 0.649 175.229 174.700 -0.200 0.000 1.012 6 T CA 0.071 62.085 62.100 -0.143 0.000 1.151 6 T CB 0.412 69.199 68.868 -0.134 0.000 0.946 6 T HN 0.232 nan 8.240 nan 0.000 0.542 7 R N 1.959 122.330 120.500 -0.214 0.000 2.459 7 R HA 0.598 4.938 4.340 0.001 0.000 0.281 7 R C -0.782 175.280 176.300 -0.396 0.000 1.050 7 R CA -0.596 55.305 56.100 -0.332 0.000 1.055 7 R CB 1.207 31.278 30.300 -0.383 0.000 1.045 7 R HN 0.403 nan 8.270 nan 0.000 0.495 8 V N 4.684 124.341 119.914 -0.427 0.000 2.610 8 V HA 0.326 4.447 4.120 0.001 0.000 0.298 8 V C -0.813 175.242 176.094 -0.065 0.000 1.067 8 V CA -0.743 61.446 62.300 -0.184 0.000 0.894 8 V CB 1.484 33.368 31.823 0.101 0.000 1.015 8 V HN 0.529 nan 8.190 nan 0.000 0.432 9 F N 3.971 124.105 119.950 0.306 0.000 2.370 9 F HA 0.757 5.285 4.527 0.001 0.000 0.324 9 F C 0.520 176.528 175.800 0.347 0.000 1.116 9 F CA -0.422 57.767 58.000 0.313 0.000 1.123 9 F CB 1.142 40.302 39.000 0.267 0.000 1.238 9 F HN 0.483 nan 8.300 nan 0.000 0.536 10 K N 0.475 121.126 120.400 0.418 0.000 2.575 10 K HA 0.651 4.972 4.320 0.001 0.000 0.279 10 K C -1.879 174.746 176.600 0.040 0.000 0.969 10 K CA -1.298 55.019 56.287 0.050 0.000 0.868 10 K CB 2.593 34.931 32.500 -0.270 0.000 1.457 10 K HN 0.610 nan 8.250 nan 0.000 0.426 11 K N 1.373 121.700 120.400 -0.120 0.000 2.651 11 K HA 0.438 4.759 4.320 0.001 0.000 0.259 11 K C -1.630 174.897 176.600 -0.121 0.000 1.017 11 K CA -0.452 55.786 56.287 -0.082 0.000 0.897 11 K CB 1.953 34.393 32.500 -0.100 0.000 1.262 11 K HN 0.832 nan 8.250 nan 0.000 0.460 12 A N 2.340 125.104 122.820 -0.093 0.000 2.316 12 A HA 0.475 4.795 4.320 0.001 0.000 0.284 12 A C 0.145 177.701 177.584 -0.047 0.000 1.115 12 A CA -0.342 51.649 52.037 -0.076 0.000 0.812 12 A CB 0.542 19.504 19.000 -0.063 0.000 1.064 12 A HN 0.825 nan 8.150 nan 0.000 0.489 13 S N 2.183 117.862 115.700 -0.034 0.000 2.580 13 S HA 0.187 4.658 4.470 0.001 0.000 0.266 13 S C -1.865 172.723 174.600 -0.021 0.000 1.354 13 S CA -0.382 57.806 58.200 -0.020 0.000 1.008 13 S CB -0.164 63.035 63.200 -0.002 0.000 0.898 13 S HN 0.487 nan 8.310 nan 0.000 0.555 14 P HA -0.166 nan 4.420 nan 0.000 0.216 14 P C 1.091 178.379 177.300 -0.020 0.000 1.150 14 P CA 1.744 64.837 63.100 -0.012 0.000 0.843 14 P CB -0.395 31.304 31.700 -0.002 0.000 0.787 15 N N -1.942 116.739 118.700 -0.031 0.000 2.515 15 N HA -0.027 4.714 4.740 0.001 0.000 0.185 15 N C 1.401 176.868 175.510 -0.071 0.000 1.109 15 N CA 0.801 53.810 53.050 -0.067 0.000 0.903 15 N CB -0.507 37.907 38.487 -0.121 0.000 0.969 15 N HN 0.125 nan 8.380 nan 0.000 0.450 16 G N 1.115 109.885 108.800 -0.050 0.000 2.267 16 G HA2 -0.368 3.593 3.960 0.001 0.000 0.257 16 G HA3 -0.368 3.593 3.960 0.001 0.000 0.257 16 G C 1.058 175.930 174.900 -0.046 0.000 0.998 16 G CA 0.842 45.917 45.100 -0.042 0.000 0.620 16 G HN 0.322 nan 8.290 nan 0.000 0.529 17 K N -0.389 119.970 120.400 -0.068 0.000 2.001 17 K HA 0.267 4.587 4.320 0.001 0.000 0.208 17 K C 1.282 177.861 176.600 -0.035 0.000 1.048 17 K CA 0.899 57.146 56.287 -0.066 0.000 0.932 17 K CB -0.322 32.108 32.500 -0.117 0.000 0.715 17 K HN 0.460 nan 8.250 nan 0.000 0.437 18 L N 0.488 121.698 121.223 -0.021 0.000 2.395 18 L HA 0.262 4.603 4.340 0.001 0.000 0.269 18 L C -0.612 176.260 176.870 0.003 0.000 1.133 18 L CA 0.785 55.634 54.840 0.016 0.000 0.812 18 L CB 1.265 43.347 42.059 0.038 0.000 1.125 18 L HN 0.145 nan 8.230 nan 0.000 0.452 19 T N 2.888 117.458 114.554 0.027 0.000 2.942 19 T HA 0.654 5.005 4.350 0.001 0.000 0.327 19 T C -1.347 173.326 174.700 -0.046 0.000 1.360 19 T CA -0.503 61.557 62.100 -0.066 0.000 1.055 19 T CB 1.681 70.486 68.868 -0.104 0.000 1.261 19 T HN 0.355 nan 8.240 nan 0.000 0.485 20 V N 1.699 121.482 119.914 -0.219 0.000 3.040 20 V HA 0.724 4.845 4.120 0.001 0.000 0.312 20 V C -1.724 174.199 176.094 -0.285 0.000 1.115 20 V CA -1.005 61.277 62.300 -0.029 0.000 0.998 20 V CB 2.039 33.926 31.823 0.107 0.000 1.042 20 V HN 0.909 nan 8.190 nan 0.000 0.433 21 Y N 2.404 122.877 120.300 0.288 0.000 2.524 21 Y HA 0.838 5.389 4.550 0.001 0.000 0.347 21 Y C -0.475 175.608 175.900 0.306 0.000 1.005 21 Y CA -0.855 57.413 58.100 0.279 0.000 1.025 21 Y CB 2.040 40.640 38.460 0.234 0.000 1.275 21 Y HN 0.379 nan 8.280 nan 0.000 0.460 22 L N 0.669 122.201 121.223 0.514 0.000 2.472 22 L HA 0.507 4.848 4.340 0.001 0.000 0.260 22 L C 0.842 177.971 176.870 0.432 0.000 0.963 22 L CA -0.739 54.386 54.840 0.475 0.000 0.829 22 L CB 2.533 44.941 42.059 0.581 0.000 1.348 22 L HN 0.931 nan 8.230 nan 0.000 0.408 23 G N 1.536 110.506 108.800 0.284 0.000 2.650 23 G HA2 0.029 3.989 3.960 0.001 0.000 0.214 23 G HA3 0.029 3.989 3.960 0.001 0.000 0.214 23 G C 0.244 175.266 174.900 0.204 0.000 1.136 23 G CA 0.463 45.661 45.100 0.164 0.000 0.789 23 G HN 0.631 nan 8.290 nan 0.000 0.536 24 K N -1.553 118.973 120.400 0.210 0.000 2.598 24 K HA 0.373 4.693 4.320 0.001 0.000 0.271 24 K C 0.017 176.481 176.600 -0.226 0.000 0.947 24 K CA -0.936 55.376 56.287 0.041 0.000 0.854 24 K CB 1.092 33.452 32.500 -0.235 0.000 1.401 24 K HN -0.103 nan 8.250 nan 0.000 0.415 25 R N 0.284 120.548 120.500 -0.393 0.000 2.075 25 R HA 0.022 4.362 4.340 0.001 0.000 0.226 25 R C -0.424 175.743 176.300 -0.223 0.000 1.114 25 R CA 1.024 56.897 56.100 -0.378 0.000 0.972 25 R CB -0.019 29.862 30.300 -0.698 0.000 0.869 25 R HN 0.578 nan 8.270 nan 0.000 0.437 26 D N 0.423 120.629 120.400 -0.322 0.000 2.280 26 D HA 0.182 4.823 4.640 0.001 0.000 0.236 26 D C -0.846 175.245 176.300 -0.350 0.000 1.082 26 D CA -0.144 53.717 54.000 -0.232 0.000 0.834 26 D CB 0.964 41.634 40.800 -0.216 0.000 1.100 26 D HN -0.119 nan 8.370 nan 0.000 0.486 27 F N 1.003 120.893 119.950 -0.100 0.000 2.405 27 F HA 0.239 4.766 4.527 0.001 0.000 0.355 27 F C 0.643 176.353 175.800 -0.150 0.000 1.121 27 F CA -0.942 57.004 58.000 -0.091 0.000 1.112 27 F CB 1.208 40.168 39.000 -0.066 0.000 1.126 27 F HN -0.030 nan 8.300 nan 0.000 0.481 28 V N 2.644 122.540 119.914 -0.030 0.000 2.530 28 V HA 0.088 4.209 4.120 0.001 0.000 0.282 28 V C -0.197 175.778 176.094 -0.199 0.000 1.048 28 V CA -0.464 61.727 62.300 -0.181 0.000 0.997 28 V CB 1.300 32.923 31.823 -0.333 0.000 0.987 28 V HN 0.574 nan 8.190 nan 0.000 0.477 29 D N 2.777 123.088 120.400 -0.147 0.000 2.347 29 D HA 0.151 4.792 4.640 0.001 0.000 0.235 29 D C 0.603 176.868 176.300 -0.058 0.000 1.149 29 D CA -0.234 53.728 54.000 -0.063 0.000 0.850 29 D CB 0.445 41.243 40.800 -0.003 0.000 1.061 29 D HN 0.572 nan 8.370 nan 0.000 0.487 30 H N 5.694 124.845 119.070 0.134 0.000 2.708 30 H HA 0.146 4.703 4.556 0.001 0.000 0.309 30 H C 1.333 176.741 175.328 0.134 0.000 1.084 30 H CA -0.004 56.154 56.048 0.182 0.000 1.165 30 H CB 0.091 29.944 29.762 0.151 0.000 1.388 30 H HN 0.556 nan 8.280 nan 0.000 0.553 31 I N -0.881 119.789 120.570 0.167 0.000 4.497 31 I HA -0.535 3.635 4.170 0.001 0.000 0.059 31 I C 2.003 178.180 176.117 0.100 0.000 0.607 31 I CA 2.022 63.390 61.300 0.112 0.000 0.958 31 I CB -0.748 37.311 38.000 0.097 0.000 0.864 31 I HN 0.315 nan 8.210 nan 0.000 0.166 32 D N 1.665 122.136 120.400 0.119 0.000 2.087 32 D HA 0.012 4.652 4.640 0.001 0.000 0.218 32 D C 1.061 177.413 176.300 0.086 0.000 0.982 32 D CA 2.112 56.165 54.000 0.089 0.000 0.900 32 D CB -0.172 40.678 40.800 0.083 0.000 1.072 32 D HN 0.521 nan 8.370 nan 0.000 0.459 33 L N -1.680 119.607 121.223 0.108 0.000 2.687 33 L HA 0.699 5.039 4.340 0.001 0.000 0.252 33 L C -0.581 176.374 176.870 0.142 0.000 1.115 33 L CA -1.005 53.894 54.840 0.098 0.000 0.893 33 L CB 1.173 43.281 42.059 0.082 0.000 1.670 33 L HN -0.066 nan 8.230 nan 0.000 0.531 34 V N -0.497 119.490 119.914 0.122 0.000 2.760 34 V HA 0.273 4.393 4.120 0.001 0.000 0.309 34 V C -0.598 175.593 176.094 0.162 0.000 1.077 34 V CA -0.626 61.751 62.300 0.129 0.000 0.910 34 V CB 1.717 33.557 31.823 0.028 0.000 1.008 34 V HN 0.771 nan 8.190 nan 0.000 0.424 35 E N 4.569 124.907 120.200 0.231 0.000 2.614 35 E HA 0.049 4.399 4.350 0.001 0.000 0.245 35 E C -2.335 174.410 176.600 0.243 0.000 1.039 35 E CA -1.014 55.544 56.400 0.264 0.000 0.948 35 E CB 0.208 30.094 29.700 0.310 0.000 0.937 35 E HN 0.402 nan 8.360 nan 0.000 0.498 36 P HA -0.082 nan 4.420 nan 0.000 0.266 36 P C -0.606 176.762 177.300 0.114 0.000 1.193 36 P CA -0.019 63.144 63.100 0.105 0.000 0.770 36 P CB 0.493 32.248 31.700 0.091 0.000 0.836 37 V N 3.693 123.587 119.914 -0.033 0.000 2.370 37 V HA 0.047 4.167 4.120 0.001 0.000 0.257 37 V C 0.163 176.303 176.094 0.077 0.000 1.064 37 V CA 0.055 62.288 62.300 -0.112 0.000 0.975 37 V CB -0.447 31.310 31.823 -0.111 0.000 1.067 37 V HN 0.474 nan 8.190 nan 0.000 0.485 38 D N 3.988 124.508 120.400 0.199 0.000 2.351 38 D HA 0.567 5.207 4.640 0.001 0.000 0.251 38 D C 0.485 176.723 176.300 -0.104 0.000 1.137 38 D CA 0.634 54.650 54.000 0.028 0.000 0.879 38 D CB 1.680 42.536 40.800 0.093 0.000 1.181 38 D HN 0.725 nan 8.370 nan 0.000 0.448 39 G N -0.219 108.267 108.800 -0.524 0.000 2.718 39 G HA2 0.582 4.543 3.960 0.001 0.000 0.295 39 G HA3 0.582 4.543 3.960 0.001 0.000 0.295 39 G C -1.523 172.926 174.900 -0.751 0.000 1.421 39 G CA -0.519 43.996 45.100 -0.975 0.000 0.902 39 G HN 0.347 nan 8.290 nan 0.000 0.501 40 V N 0.024 119.905 119.914 -0.056 0.000 2.971 40 V HA 0.777 4.897 4.120 0.001 0.000 0.309 40 V C -0.907 175.565 176.094 0.631 0.000 1.130 40 V CA -0.863 61.605 62.300 0.279 0.000 0.964 40 V CB 1.988 33.935 31.823 0.207 0.000 1.029 40 V HN 1.142 nan 8.190 nan 0.000 0.427 41 V N 5.922 126.201 119.914 0.608 0.000 2.509 41 V HA 0.576 4.696 4.120 0.001 0.000 0.289 41 V C -1.204 175.232 176.094 0.569 0.000 1.026 41 V CA -0.334 62.324 62.300 0.596 0.000 0.872 41 V CB 1.497 33.648 31.823 0.547 0.000 1.017 41 V HN 0.810 nan 8.190 nan 0.000 0.436 42 L N 8.192 129.682 121.223 0.444 0.000 2.255 42 L HA 0.664 5.004 4.340 0.001 0.000 0.289 42 L C -0.324 176.625 176.870 0.131 0.000 1.046 42 L CA -0.531 54.481 54.840 0.287 0.000 0.816 42 L CB 1.409 43.635 42.059 0.278 0.000 1.197 42 L HN 0.722 nan 8.230 nan 0.000 0.427 43 V N 1.406 121.295 119.914 -0.041 0.000 2.394 43 V HA 0.409 4.529 4.120 0.001 0.000 0.282 43 V C -0.325 175.672 176.094 -0.163 0.000 1.031 43 V CA -0.995 61.205 62.300 -0.166 0.000 0.881 43 V CB 1.186 32.740 31.823 -0.448 0.000 0.982 43 V HN 0.756 nan 8.190 nan 0.000 0.451 44 D N 4.649 124.964 120.400 -0.143 0.000 2.399 44 D HA 0.221 4.861 4.640 0.001 0.000 0.241 44 D C -1.912 174.217 176.300 -0.285 0.000 1.133 44 D CA -2.183 51.685 54.000 -0.220 0.000 0.890 44 D CB 0.740 41.473 40.800 -0.111 0.000 1.201 44 D HN 0.304 nan 8.370 nan 0.000 0.432 45 P HA -0.138 nan 4.420 nan 0.000 0.217 45 P C -0.208 177.015 177.300 -0.128 0.000 1.148 45 P CA 1.033 63.954 63.100 -0.299 0.000 0.828 45 P CB 0.032 31.565 31.700 -0.278 0.000 0.783 46 E N -0.889 119.264 120.200 -0.079 0.000 2.414 46 E HA -0.040 4.311 4.350 0.001 0.000 0.263 46 E C -0.493 176.186 176.600 0.132 0.000 1.000 46 E CA -0.014 56.395 56.400 0.016 0.000 0.914 46 E CB -0.326 29.423 29.700 0.082 0.000 0.948 46 E HN 0.194 nan 8.360 nan 0.000 0.444 47 Y N 0.348 120.607 120.300 -0.069 0.000 3.661 47 Y HA -0.279 4.271 4.550 0.001 0.000 0.224 47 Y C 0.664 176.524 175.900 -0.067 0.000 1.342 47 Y CA -0.146 57.919 58.100 -0.059 0.000 1.723 47 Y CB -1.790 36.639 38.460 -0.052 0.000 1.546 47 Y HN 0.608 nan 8.280 nan 0.000 0.631 48 L N 0.232 121.455 121.223 -0.001 0.000 1.971 48 L HA -0.156 4.184 4.340 0.001 0.000 0.208 48 L C 1.736 178.601 176.870 -0.009 0.000 1.083 48 L CA 1.597 56.424 54.840 -0.022 0.000 0.753 48 L CB -0.334 41.699 42.059 -0.043 0.000 0.893 48 L HN 0.273 nan 8.230 nan 0.000 0.436 49 K N 0.137 120.518 120.400 -0.031 0.000 3.012 49 K HA -0.294 4.027 4.320 0.001 0.000 0.259 49 K C 0.298 176.894 176.600 -0.006 0.000 0.989 49 K CA 0.761 57.034 56.287 -0.024 0.000 0.728 49 K CB -1.270 31.218 32.500 -0.020 0.000 1.260 49 K HN 0.510 nan 8.250 nan 0.000 0.480 50 E N -2.713 117.480 120.200 -0.011 0.000 4.250 50 E HA -0.287 4.064 4.350 0.001 0.000 0.325 50 E C -0.250 176.349 176.600 -0.002 0.000 0.640 50 E CA 1.475 57.870 56.400 -0.007 0.000 1.343 50 E CB -0.737 28.962 29.700 -0.002 0.000 1.759 50 E HN 0.482 nan 8.360 nan 0.000 0.401 51 R N 2.120 122.627 120.500 0.012 0.000 2.486 51 R HA 0.067 4.408 4.340 0.001 0.000 0.303 51 R C 0.436 176.737 176.300 0.001 0.000 0.958 51 R CA 0.529 56.644 56.100 0.026 0.000 1.077 51 R CB 0.253 30.583 30.300 0.050 0.000 0.921 51 R HN 0.121 nan 8.270 nan 0.000 0.406 52 R N 1.374 121.865 120.500 -0.016 0.000 2.637 52 R HA 0.325 4.666 4.340 0.001 0.000 0.269 52 R C -0.416 175.787 176.300 -0.161 0.000 1.089 52 R CA -0.422 55.599 56.100 -0.132 0.000 1.177 52 R CB 0.774 30.944 30.300 -0.217 0.000 1.091 52 R HN 0.246 nan 8.270 nan 0.000 0.540 53 V N 2.308 122.020 119.914 -0.338 0.000 2.577 53 V HA 0.233 4.354 4.120 0.001 0.000 0.294 53 V C -1.461 174.241 176.094 -0.654 0.000 1.052 53 V CA -0.851 61.262 62.300 -0.311 0.000 0.891 53 V CB 1.003 32.919 31.823 0.154 0.000 1.017 53 V HN 0.568 nan 8.190 nan 0.000 0.436 54 Y N 2.947 122.871 120.300 -0.626 0.000 2.361 54 Y HA 0.668 5.218 4.550 0.001 0.000 0.332 54 Y C 0.320 175.901 175.900 -0.532 0.000 1.101 54 Y CA -0.981 56.792 58.100 -0.545 0.000 1.137 54 Y CB 1.645 39.839 38.460 -0.444 0.000 1.207 54 Y HN 0.373 nan 8.280 nan 0.000 0.463 55 V N 2.308 122.088 119.914 -0.224 0.000 2.567 55 V HA 0.500 4.621 4.120 0.001 0.000 0.289 55 V C -0.183 175.980 176.094 0.114 0.000 1.049 55 V CA -0.450 61.722 62.300 -0.213 0.000 0.969 55 V CB 1.541 32.945 31.823 -0.698 0.000 0.995 55 V HN 0.866 nan 8.190 nan 0.000 0.471 56 T N 5.309 119.898 114.554 0.059 0.000 3.050 56 T HA 0.390 4.741 4.350 0.001 0.000 0.310 56 T C -0.842 173.686 174.700 -0.286 0.000 0.978 56 T CA -0.318 61.768 62.100 -0.023 0.000 1.013 56 T CB 1.189 70.115 68.868 0.096 0.000 1.000 56 T HN 0.423 nan 8.240 nan 0.000 0.447 57 L N 3.557 124.342 121.223 -0.731 0.000 2.375 57 L HA 0.786 5.127 4.340 0.001 0.000 0.271 57 L C -0.324 176.337 176.870 -0.349 0.000 1.107 57 L CA 0.546 55.031 54.840 -0.592 0.000 0.806 57 L CB 1.074 42.591 42.059 -0.904 0.000 1.146 57 L HN 0.664 nan 8.230 nan 0.000 0.447 58 T N 3.623 118.072 114.554 -0.176 0.000 3.335 58 T HA 0.185 4.535 4.350 0.001 0.000 0.321 58 T C -1.122 173.490 174.700 -0.147 0.000 0.960 58 T CA -0.417 61.581 62.100 -0.170 0.000 1.034 58 T CB 0.658 69.420 68.868 -0.177 0.000 1.040 58 T HN 0.777 nan 8.240 nan 0.000 0.454 59 C N 4.086 123.292 119.300 -0.157 0.000 2.415 59 C HA 0.889 5.350 4.460 0.001 0.000 0.369 59 C C 0.264 175.122 174.990 -0.220 0.000 1.279 59 C CA 0.075 58.833 59.018 -0.434 0.000 1.886 59 C CB -1.701 25.706 27.740 -0.555 0.000 2.468 59 C HN 1.061 nan 8.230 nan 0.000 0.553 60 A N 5.615 128.310 122.820 -0.208 0.000 2.513 60 A HA 0.601 4.921 4.320 0.001 0.000 0.296 60 A C -1.018 176.553 177.584 -0.022 0.000 1.052 60 A CA -0.457 51.525 52.037 -0.092 0.000 0.714 60 A CB 0.550 19.478 19.000 -0.120 0.000 1.279 60 A HN 1.015 nan 8.150 nan 0.000 0.397 61 F N 3.050 122.957 119.950 -0.072 0.000 2.418 61 F HA 0.666 5.194 4.527 0.001 0.000 0.341 61 F C 0.813 176.606 175.800 -0.012 0.000 1.120 61 F CA 0.315 58.316 58.000 0.003 0.000 1.232 61 F CB 0.776 39.830 39.000 0.091 0.000 1.175 61 F HN 0.758 nan 8.300 nan 0.000 0.569 62 R N 4.673 124.713 120.500 -0.766 0.000 2.808 62 R HA 0.621 4.961 4.340 0.001 0.000 0.272 62 R C -2.373 173.632 176.300 -0.491 0.000 0.995 62 R CA -0.887 54.941 56.100 -0.454 0.000 0.917 62 R CB 1.897 32.015 30.300 -0.304 0.000 1.217 62 R HN 0.768 nan 8.270 nan 0.000 0.471 63 Y N 0.098 120.246 120.300 -0.253 0.000 2.609 63 Y HA 0.509 5.060 4.550 0.001 0.000 0.336 63 Y C 0.186 176.027 175.900 -0.099 0.000 1.129 63 Y CA 0.644 58.667 58.100 -0.128 0.000 1.040 63 Y CB 2.306 40.797 38.460 0.052 0.000 1.310 63 Y HN 1.166 nan 8.280 nan 0.000 0.460 64 G N 3.081 111.779 108.800 -0.169 0.000 2.481 64 G HA2 -0.209 3.752 3.960 0.001 0.000 0.230 64 G HA3 -0.209 3.752 3.960 0.001 0.000 0.230 64 G C -0.716 174.116 174.900 -0.112 0.000 1.210 64 G CA -0.098 44.986 45.100 -0.026 0.000 0.936 64 G HN 0.844 nan 8.290 nan 0.000 0.583 72 G N 7.231 116.017 108.800 -0.023 0.000 2.434 72 G HA2 -0.076 3.885 3.960 0.001 0.000 0.224 72 G HA3 -0.076 3.885 3.960 0.001 0.000 0.224 72 G C 0.391 175.282 174.900 -0.014 0.000 0.807 72 G CA 0.015 45.110 45.100 -0.009 0.000 1.113 72 G HN 1.478 nan 8.290 nan 0.000 0.327 73 L N 1.617 122.823 121.223 -0.029 0.000 2.412 73 L HA -0.372 3.968 4.340 0.001 0.000 0.242 73 L C 3.083 179.923 176.870 -0.050 0.000 1.139 73 L CA 3.607 58.415 54.840 -0.054 0.000 0.818 73 L CB -2.140 39.884 42.059 -0.059 0.000 0.998 73 L HN 1.329 nan 8.230 nan 0.000 0.421 74 T N -4.437 110.109 114.554 -0.013 0.000 3.100 74 T HA 0.175 4.526 4.350 0.001 0.000 0.253 74 T C 0.136 174.819 174.700 -0.027 0.000 1.118 74 T CA 0.020 62.132 62.100 0.020 0.000 1.058 74 T CB -0.025 68.903 68.868 0.101 0.000 0.953 74 T HN 0.156 nan 8.240 nan 0.000 0.515 75 F N 0.402 120.169 119.950 -0.305 0.000 2.678 75 F HA 0.680 5.208 4.527 0.000 0.000 0.308 75 F C -1.275 174.397 175.800 -0.213 0.000 1.118 75 F CA -1.329 56.420 58.000 -0.417 0.000 0.959 75 F CB 1.584 39.886 39.000 -1.163 0.000 1.305 75 F HN 0.087 nan 8.300 nan 0.000 0.443 76 R N 4.393 124.180 120.500 -1.187 0.000 2.644 76 R HA 0.456 4.797 4.340 0.001 0.000 0.257 76 R C -2.333 173.482 176.300 -0.807 0.000 1.082 76 R CA -0.857 54.801 56.100 -0.737 0.000 0.927 76 R CB 1.996 32.070 30.300 -0.377 0.000 1.258 76 R HN 0.819 nan 8.270 nan 0.000 0.459 77 K N 2.973 123.134 120.400 -0.399 0.000 2.565 77 K HA 0.229 4.549 4.320 0.001 0.000 0.249 77 K C -1.522 175.027 176.600 -0.085 0.000 0.958 77 K CA -0.733 55.423 56.287 -0.218 0.000 0.806 77 K CB 1.374 33.831 32.500 -0.071 0.000 1.194 77 K HN 0.521 nan 8.250 nan 0.000 0.434 78 D N 5.650 125.992 120.400 -0.097 0.000 2.338 78 D HA 0.070 4.710 4.640 0.001 0.000 0.255 78 D C 1.157 177.443 176.300 -0.023 0.000 1.237 78 D CA 0.085 54.039 54.000 -0.077 0.000 0.883 78 D CB 1.011 41.749 40.800 -0.103 0.000 1.087 78 D HN 0.508 nan 8.370 nan 0.000 0.485 79 L N 1.701 122.928 121.223 0.007 0.000 2.341 79 L HA 0.128 4.469 4.340 0.001 0.000 0.214 79 L C 0.523 177.487 176.870 0.157 0.000 1.115 79 L CA 0.393 55.270 54.840 0.062 0.000 0.820 79 L CB 0.044 42.136 42.059 0.056 0.000 0.944 79 L HN 0.280 nan 8.230 nan 0.000 0.452 80 F N 0.129 120.041 119.950 -0.063 0.000 2.911 80 F HA 0.454 4.981 4.527 0.001 0.000 0.349 80 F C -1.178 174.588 175.800 -0.058 0.000 1.222 80 F CA -1.045 56.932 58.000 -0.038 0.000 1.164 80 F CB 0.646 39.643 39.000 -0.006 0.000 1.454 80 F HN -0.405 nan 8.300 nan 0.000 0.616 81 V N 4.422 123.943 119.914 -0.654 0.000 2.713 81 V HA 0.985 5.105 4.120 0.001 0.000 0.307 81 V C -0.086 175.487 176.094 -0.868 0.000 1.052 81 V CA -0.269 61.650 62.300 -0.635 0.000 0.967 81 V CB 1.441 33.075 31.823 -0.314 0.000 1.019 81 V HN 1.105 nan 8.190 nan 0.000 0.459 82 A N 3.203 125.683 122.820 -0.568 0.000 2.547 82 A HA 0.782 5.103 4.320 0.001 0.000 0.297 82 A C -1.054 176.516 177.584 -0.024 0.000 1.056 82 A CA -0.741 51.120 52.037 -0.292 0.000 0.688 82 A CB 1.337 20.192 19.000 -0.242 0.000 1.282 82 A HN 0.903 nan 8.150 nan 0.000 0.400 83 N N -0.250 118.522 118.700 0.119 0.000 2.260 83 N HA 0.661 5.402 4.740 0.001 0.000 0.293 83 N C -1.268 174.363 175.510 0.201 0.000 1.058 83 N CA -0.784 52.361 53.050 0.157 0.000 0.824 83 N CB 2.980 41.475 38.487 0.014 0.000 1.551 83 N HN 0.861 nan 8.380 nan 0.000 0.475 84 V N -0.741 119.295 119.914 0.203 0.000 2.711 84 V HA 0.422 4.543 4.120 0.001 0.000 0.304 84 V C -0.753 175.357 176.094 0.027 0.000 1.097 84 V CA -0.923 61.419 62.300 0.070 0.000 0.906 84 V CB 1.655 33.409 31.823 -0.115 0.000 1.015 84 V HN 0.711 nan 8.190 nan 0.000 0.427 85 Q N 2.435 122.230 119.800 -0.008 0.000 2.307 85 Q HA 0.405 4.746 4.340 0.001 0.000 0.259 85 Q C 0.634 176.386 176.000 -0.413 0.000 0.998 85 Q CA 0.055 55.665 55.803 -0.322 0.000 0.923 85 Q CB 1.550 30.089 28.738 -0.331 0.000 1.196 85 Q HN 0.971 nan 8.270 nan 0.000 0.416 86 S N 3.799 119.090 115.700 -0.682 0.000 2.421 86 S HA 0.109 4.579 4.470 0.001 0.000 0.224 86 S C -0.574 173.396 174.600 -1.051 0.000 1.035 86 S CA 0.434 58.083 58.200 -0.918 0.000 0.953 86 S CB 0.285 62.637 63.200 -1.413 0.000 0.810 86 S HN 0.564 nan 8.310 nan 0.000 0.497 87 F N 1.051 120.772 119.950 -0.381 0.000 2.671 87 F HA 0.535 5.063 4.527 0.001 0.000 0.332 87 F C -3.058 172.503 175.800 -0.399 0.000 1.189 87 F CA -2.978 54.729 58.000 -0.490 0.000 0.988 87 F CB 0.648 39.356 39.000 -0.486 0.000 1.258 87 F HN -0.170 nan 8.300 nan 0.000 0.471 88 P HA 0.327 nan 4.420 nan 0.000 0.277 88 P C -2.286 174.892 177.300 -0.203 0.000 1.276 88 P CA -1.032 61.951 63.100 -0.195 0.000 0.788 88 P CB 0.425 32.060 31.700 -0.108 0.000 1.114 89 P HA 0.132 nan 4.420 nan 0.000 0.317 89 P C -0.731 176.530 177.300 -0.065 0.000 1.427 89 P CA 0.459 63.523 63.100 -0.060 0.000 0.820 89 P CB -0.137 31.580 31.700 0.027 0.000 1.894 90 A N -2.298 120.507 122.820 -0.024 0.000 2.594 90 A HA 0.576 4.896 4.320 0.001 0.000 0.291 90 A C -2.053 175.533 177.584 0.003 0.000 1.105 90 A CA -0.885 51.145 52.037 -0.012 0.000 0.694 90 A CB -0.154 18.842 19.000 -0.007 0.000 1.291 90 A HN 0.194 nan 8.150 nan 0.000 0.410 91 P HA -0.070 nan 4.420 nan 0.000 0.210 91 P C -0.280 177.027 177.300 0.012 0.000 1.185 91 P CA 1.256 64.364 63.100 0.012 0.000 0.924 91 P CB 0.100 31.809 31.700 0.015 0.000 0.786 92 E N 0.424 120.632 120.200 0.013 0.000 2.156 92 E HA 0.043 4.393 4.350 0.001 0.000 0.279 92 E C 0.535 177.141 176.600 0.010 0.000 0.965 92 E CA -0.243 56.165 56.400 0.013 0.000 0.789 92 E CB 0.577 30.287 29.700 0.016 0.000 1.098 92 E HN 0.288 nan 8.360 nan 0.000 0.397 93 D N 3.431 123.836 120.400 0.008 0.000 2.095 93 D HA -0.210 4.431 4.640 0.001 0.000 0.192 93 D C 0.780 177.079 176.300 -0.002 0.000 0.990 93 D CA 1.430 55.432 54.000 0.003 0.000 0.836 93 D CB 0.077 40.880 40.800 0.004 0.000 0.979 93 D HN 0.313 nan 8.370 nan 0.000 0.447 94 K N -0.131 120.271 120.400 0.003 0.000 2.360 94 K HA 0.144 4.464 4.320 0.001 0.000 0.196 94 K C 0.376 176.978 176.600 0.003 0.000 1.049 94 K CA -0.165 56.126 56.287 0.006 0.000 1.049 94 K CB 0.769 33.276 32.500 0.012 0.000 0.881 94 K HN 0.072 nan 8.250 nan 0.000 0.542 95 K N 2.404 122.802 120.400 -0.002 0.000 2.326 95 K HA 0.145 4.465 4.320 0.001 0.000 0.275 95 K C -2.436 174.159 176.600 -0.008 0.000 1.018 95 K CA -1.512 54.772 56.287 -0.005 0.000 0.962 95 K CB 0.065 32.559 32.500 -0.011 0.000 0.953 95 K HN -0.139 nan 8.250 nan 0.000 0.475 96 P HA 0.079 nan 4.420 nan 0.000 0.276 96 P C -0.572 176.719 177.300 -0.015 0.000 1.244 96 P CA -0.551 62.544 63.100 -0.008 0.000 0.801 96 P CB 0.406 32.103 31.700 -0.005 0.000 1.006 97 L N 1.673 122.885 121.223 -0.018 0.000 2.456 97 L HA 0.411 4.752 4.340 0.001 0.000 0.272 97 L C 1.226 178.083 176.870 -0.021 0.000 1.189 97 L CA -0.214 54.612 54.840 -0.025 0.000 0.846 97 L CB -1.261 40.782 42.059 -0.027 0.000 1.111 97 L HN 0.702 nan 8.230 nan 0.000 0.475 98 T N -0.051 114.489 114.554 -0.023 0.000 2.788 98 T HA 0.314 4.664 4.350 0.001 0.000 0.287 98 T C 1.312 176.003 174.700 -0.015 0.000 1.007 98 T CA 0.321 62.413 62.100 -0.013 0.000 1.005 98 T CB 0.396 69.262 68.868 -0.003 0.000 1.012 98 T HN 0.709 nan 8.240 nan 0.000 0.530 99 R N -0.021 120.472 120.500 -0.011 0.000 2.091 99 R HA -0.004 4.336 4.340 0.001 0.000 0.238 99 R C 2.405 178.693 176.300 -0.021 0.000 1.136 99 R CA 1.506 57.596 56.100 -0.016 0.000 0.959 99 R CB -0.746 29.545 30.300 -0.014 0.000 0.856 99 R HN 0.600 nan 8.270 nan 0.000 0.437 100 L N 0.484 121.698 121.223 -0.016 0.000 2.156 100 L HA -0.150 4.191 4.340 0.001 0.000 0.208 100 L C 2.457 179.313 176.870 -0.023 0.000 1.095 100 L CA 1.182 56.011 54.840 -0.019 0.000 0.770 100 L CB -0.377 41.679 42.059 -0.005 0.000 0.914 100 L HN 0.265 nan 8.230 nan 0.000 0.439 101 Q N 0.125 119.911 119.800 -0.023 0.000 2.083 101 Q HA -0.196 4.145 4.340 0.001 0.000 0.198 101 Q C 2.036 178.014 176.000 -0.037 0.000 0.969 101 Q CA 1.341 57.125 55.803 -0.033 0.000 0.838 101 Q CB -0.012 28.700 28.738 -0.044 0.000 0.900 101 Q HN 0.517 nan 8.270 nan 0.000 0.436 102 E N 0.351 120.530 120.200 -0.035 0.000 2.209 102 E HA -0.207 4.143 4.350 0.001 0.000 0.196 102 E C 1.920 178.495 176.600 -0.042 0.000 0.993 102 E CA 0.713 57.091 56.400 -0.037 0.000 0.819 102 E CB -0.026 29.654 29.700 -0.032 0.000 0.745 102 E HN 0.157 nan 8.360 nan 0.000 0.477 103 R N 0.346 120.821 120.500 -0.042 0.000 2.161 103 R HA 0.022 4.363 4.340 0.001 0.000 0.213 103 R C 2.108 178.376 176.300 -0.054 0.000 1.055 103 R CA 0.310 56.381 56.100 -0.048 0.000 0.996 103 R CB 0.166 30.434 30.300 -0.052 0.000 0.901 103 R HN 0.128 nan 8.270 nan 0.000 0.456 104 L N 1.157 122.349 121.223 -0.052 0.000 2.034 104 L HA -0.105 4.236 4.340 0.001 0.000 0.203 104 L C 2.405 179.238 176.870 -0.062 0.000 1.074 104 L CA 0.723 55.529 54.840 -0.057 0.000 0.748 104 L CB -0.512 41.514 42.059 -0.054 0.000 0.905 104 L HN 0.300 nan 8.230 nan 0.000 0.439 105 I N -0.995 119.539 120.570 -0.060 0.000 2.567 105 I HA -0.239 3.931 4.170 0.001 0.000 0.257 105 I C 1.859 177.931 176.117 -0.076 0.000 1.184 105 I CA 1.724 62.982 61.300 -0.070 0.000 1.451 105 I CB -0.874 37.080 38.000 -0.077 0.000 1.089 105 I HN 0.320 nan 8.210 nan 0.000 0.441 106 K N 1.272 121.634 120.400 -0.064 0.000 2.243 106 K HA 0.037 4.357 4.320 0.001 0.000 0.201 106 K C 1.836 178.408 176.600 -0.047 0.000 1.051 106 K CA 0.525 56.777 56.287 -0.059 0.000 0.970 106 K CB 0.047 32.516 32.500 -0.052 0.000 0.755 106 K HN 0.339 nan 8.250 nan 0.000 0.465 107 K N 0.767 121.142 120.400 -0.041 0.000 2.525 107 K HA -0.000 4.320 4.320 0.001 0.000 0.192 107 K C -0.014 176.583 176.600 -0.005 0.000 1.029 107 K CA 0.430 56.703 56.287 -0.024 0.000 1.029 107 K CB -0.057 32.427 32.500 -0.026 0.000 0.814 107 K HN 0.029 nan 8.250 nan 0.000 0.503 108 L N -5.515 115.694 121.223 -0.023 0.000 2.816 108 L HA 0.489 4.829 4.340 0.001 0.000 0.262 108 L C 0.177 177.031 176.870 -0.027 0.000 1.106 108 L CA -1.276 53.557 54.840 -0.012 0.000 0.973 108 L CB -0.378 41.670 42.059 -0.018 0.000 1.570 108 L HN -0.174 nan 8.230 nan 0.000 0.379 109 G N -0.313 108.493 108.800 0.009 0.000 2.464 109 G HA2 0.230 4.191 3.960 0.001 0.000 0.231 109 G HA3 0.230 4.191 3.960 0.001 0.000 0.231 109 G C 0.595 175.408 174.900 -0.145 0.000 1.267 109 G CA 0.446 45.545 45.100 -0.001 0.000 0.863 109 G HN 1.001 nan 8.290 nan 0.000 0.559 110 E N 0.242 120.223 120.200 -0.364 0.000 2.409 110 E HA -0.144 4.207 4.350 0.001 0.000 0.198 110 E C 0.907 177.219 176.600 -0.480 0.000 1.024 110 E CA 0.897 57.043 56.400 -0.423 0.000 0.861 110 E CB -0.166 29.282 29.700 -0.421 0.000 0.788 110 E HN 0.749 nan 8.360 nan 0.000 0.521 111 H N 0.940 119.972 119.070 -0.064 0.000 2.556 111 H HA 0.249 4.806 4.556 0.001 0.000 0.268 111 H C 0.380 175.784 175.328 0.127 0.000 0.996 111 H CA 0.640 56.729 56.048 0.069 0.000 1.157 111 H CB 0.126 29.905 29.762 0.030 0.000 1.355 111 H HN 0.202 nan 8.280 nan 0.000 0.597 112 A N 1.717 124.587 122.820 0.083 0.000 2.666 112 A HA 0.281 4.602 4.320 0.001 0.000 0.312 112 A C -0.967 176.724 177.584 0.178 0.000 1.471 112 A CA -0.392 51.771 52.037 0.210 0.000 1.134 112 A CB -0.915 18.154 19.000 0.115 0.000 1.129 112 A HN 0.111 nan 8.150 nan 0.000 0.539 113 Y N 2.899 123.477 120.300 0.462 0.000 2.350 113 Y HA 0.377 4.927 4.550 0.001 0.000 0.340 113 Y C -2.002 174.033 175.900 0.226 0.000 1.006 113 Y CA -2.390 55.908 58.100 0.329 0.000 1.166 113 Y CB 0.363 39.054 38.460 0.386 0.000 1.168 113 Y HN 0.488 nan 8.280 nan 0.000 0.502 114 P HA 0.226 nan 4.420 nan 0.000 0.275 114 P C -1.013 176.377 177.300 0.151 0.000 1.270 114 P CA -0.116 63.053 63.100 0.116 0.000 0.791 114 P CB 0.578 32.278 31.700 -0.000 0.000 1.089 115 F N -4.458 115.466 119.950 -0.044 0.000 2.741 115 F HA 0.782 5.309 4.527 0.001 0.000 0.311 115 F C -1.516 174.153 175.800 -0.218 0.000 1.149 115 F CA -0.624 57.270 58.000 -0.178 0.000 0.930 115 F CB 0.843 39.720 39.000 -0.205 0.000 1.312 115 F HN 0.130 nan 8.300 nan 0.000 0.450 116 T N 1.454 115.847 114.554 -0.269 0.000 2.889 116 T HA 0.662 5.013 4.350 0.001 0.000 0.315 116 T C -1.890 172.499 174.700 -0.518 0.000 1.291 116 T CA -0.703 61.221 62.100 -0.293 0.000 1.028 116 T CB 1.688 70.465 68.868 -0.152 0.000 1.235 116 T HN 0.579 nan 8.240 nan 0.000 0.491 117 F N 0.999 121.014 119.950 0.108 0.000 2.561 117 F HA 0.420 4.947 4.527 0.001 0.000 0.313 117 F C 0.291 176.127 175.800 0.060 0.000 1.126 117 F CA -0.890 57.177 58.000 0.113 0.000 0.918 117 F CB 2.034 41.117 39.000 0.138 0.000 1.199 117 F HN 0.416 nan 8.300 nan 0.000 0.444 118 E N 4.389 124.746 120.200 0.261 0.000 2.035 118 E HA 0.360 4.711 4.350 0.001 0.000 0.271 118 E C -0.601 176.068 176.600 0.115 0.000 0.953 118 E CA -0.355 56.134 56.400 0.148 0.000 0.777 118 E CB 1.150 30.915 29.700 0.109 0.000 1.104 118 E HN 0.459 nan 8.360 nan 0.000 0.408 119 I N 5.244 125.830 120.570 0.027 0.000 2.452 119 I HA 0.101 4.271 4.170 0.001 0.000 0.287 119 I C -1.966 174.048 176.117 -0.172 0.000 1.079 119 I CA -1.921 59.299 61.300 -0.134 0.000 1.387 119 I CB 0.068 37.983 38.000 -0.141 0.000 1.404 119 I HN 0.159 nan 8.210 nan 0.000 0.522 120 P HA 0.040 nan 4.420 nan 0.000 0.268 120 P C -2.028 175.204 177.300 -0.113 0.000 1.208 120 P CA -0.809 62.176 63.100 -0.192 0.000 0.777 120 P CB 0.056 31.591 31.700 -0.276 0.000 0.875 121 P HA -0.101 nan 4.420 nan 0.000 0.214 121 P C 0.049 177.348 177.300 -0.001 0.000 1.162 121 P CA 1.452 64.549 63.100 -0.005 0.000 0.879 121 P CB -0.165 31.544 31.700 0.016 0.000 0.786 122 N N 0.527 119.224 118.700 -0.006 0.000 3.193 122 N HA 0.138 4.878 4.740 0.001 0.000 0.312 122 N C -0.411 175.105 175.510 0.009 0.000 1.261 122 N CA 0.563 53.618 53.050 0.009 0.000 1.208 122 N CB -0.919 37.575 38.487 0.011 0.000 1.471 122 N HN 0.210 nan 8.380 nan 0.000 0.548 123 L N 0.475 121.715 121.223 0.028 0.000 2.422 123 L HA 0.510 4.851 4.340 0.001 0.000 0.264 123 L C -2.323 174.624 176.870 0.128 0.000 0.984 123 L CA -2.198 52.682 54.840 0.067 0.000 0.819 123 L CB 2.716 44.813 42.059 0.063 0.000 1.330 123 L HN -0.035 nan 8.230 nan 0.000 0.410 124 P HA 0.058 nan 4.420 nan 0.000 0.268 124 P C -0.753 176.698 177.300 0.251 0.000 1.204 124 P CA -0.346 62.849 63.100 0.158 0.000 0.768 124 P CB 0.374 32.154 31.700 0.133 0.000 0.842 125 C N 2.164 121.587 119.300 0.204 0.000 2.604 125 C HA 0.198 4.658 4.460 0.001 0.000 0.396 125 C C 0.950 176.082 174.990 0.237 0.000 1.282 125 C CA -0.171 58.976 59.018 0.215 0.000 2.292 125 C CB -0.072 27.751 27.740 0.138 0.000 2.633 125 C HN 0.551 nan 8.230 nan 0.000 0.620 126 S N 0.736 116.586 115.700 0.250 0.000 2.558 126 S HA 0.323 4.793 4.470 0.001 0.000 0.293 126 S C -0.275 174.411 174.600 0.143 0.000 1.292 126 S CA -0.103 58.224 58.200 0.211 0.000 1.063 126 S CB 0.410 63.722 63.200 0.187 0.000 0.831 126 S HN 0.825 nan 8.310 nan 0.000 0.499 127 V N 3.779 123.762 119.914 0.116 0.000 2.823 127 V HA 0.464 4.585 4.120 0.001 0.000 0.296 127 V C -0.596 175.528 176.094 0.050 0.000 1.250 127 V CA -0.353 62.002 62.300 0.092 0.000 0.939 127 V CB 2.184 34.073 31.823 0.110 0.000 1.062 127 V HN 0.878 nan 8.190 nan 0.000 0.433 128 T N 7.265 121.834 114.554 0.026 0.000 2.945 128 T HA 0.772 5.122 4.350 0.001 0.000 0.286 128 T C -0.840 173.832 174.700 -0.047 0.000 1.025 128 T CA -0.445 61.643 62.100 -0.020 0.000 1.039 128 T CB 1.512 70.369 68.868 -0.017 0.000 1.068 128 T HN 0.812 nan 8.240 nan 0.000 0.497 129 L N 2.367 123.531 121.223 -0.098 0.000 2.596 129 L HA 0.364 4.705 4.340 0.001 0.000 0.265 129 L C -1.361 175.391 176.870 -0.197 0.000 0.962 129 L CA -0.602 54.144 54.840 -0.157 0.000 0.891 129 L CB 1.608 43.557 42.059 -0.183 0.000 1.248 129 L HN 0.465 nan 8.230 nan 0.000 0.410 130 Q N 5.622 125.314 119.800 -0.180 0.000 2.372 130 Q HA 0.328 4.669 4.340 0.001 0.000 0.259 130 Q C -2.129 173.772 176.000 -0.164 0.000 0.993 130 Q CA -1.926 53.783 55.803 -0.156 0.000 0.854 130 Q CB 1.832 30.506 28.738 -0.107 0.000 1.231 130 Q HN 0.418 nan 8.270 nan 0.000 0.462 131 P HA -0.153 nan 4.420 nan 0.000 0.225 131 P C 0.842 178.138 177.300 -0.006 0.000 1.148 131 P CA 1.608 64.677 63.100 -0.051 0.000 0.779 131 P CB 0.389 32.108 31.700 0.033 0.000 0.780 132 G N -1.122 107.658 108.800 -0.034 0.000 2.720 132 G HA2 -0.211 3.749 3.960 0.001 0.000 0.293 132 G HA3 -0.211 3.749 3.960 0.001 0.000 0.293 132 G C -1.969 172.928 174.900 -0.005 0.000 1.256 132 G CA 0.120 45.207 45.100 -0.022 0.000 0.974 132 G HN 0.191 nan 8.290 nan 0.000 0.551 133 P HA 0.346 nan 4.420 nan 0.000 0.272 133 P C -0.305 177.005 177.300 0.017 0.000 1.248 133 P CA -0.101 63.005 63.100 0.010 0.000 0.799 133 P CB 0.232 31.941 31.700 0.015 0.000 0.997 134 E N 1.420 121.629 120.200 0.014 0.000 2.180 134 E HA 0.107 4.457 4.350 0.001 0.000 0.283 134 E C -0.353 176.261 176.600 0.023 0.000 1.061 134 E CA 0.363 56.773 56.400 0.018 0.000 0.861 134 E CB 0.451 30.159 29.700 0.012 0.000 1.056 134 E HN 0.508 nan 8.360 nan 0.000 0.407 135 D N 0.074 120.493 120.400 0.032 0.000 2.435 135 D HA -0.105 4.535 4.640 0.001 0.000 0.159 135 D C 0.606 176.942 176.300 0.060 0.000 1.452 135 D CA 0.676 54.699 54.000 0.039 0.000 1.417 135 D CB -0.343 40.477 40.800 0.033 0.000 2.058 135 D HN 0.447 nan 8.370 nan 0.000 0.311 136 T N -0.259 114.331 114.554 0.060 0.000 12.488 136 T HA -0.216 4.135 4.350 0.001 0.000 0.373 136 T C 1.269 176.042 174.700 0.122 0.000 1.479 136 T CA 0.831 62.977 62.100 0.077 0.000 2.093 136 T CB -2.124 66.785 68.868 0.068 0.000 2.477 136 T HN 1.042 nan 8.240 nan 0.000 0.344 137 G N 1.526 110.430 108.800 0.174 0.000 2.771 137 G HA2 0.430 4.390 3.960 0.001 0.000 0.242 137 G HA3 0.430 4.390 3.960 0.001 0.000 0.242 137 G C -0.160 174.829 174.900 0.148 0.000 1.233 137 G CA -0.011 45.248 45.100 0.265 0.000 0.858 137 G HN 0.974 nan 8.290 nan 0.000 0.591 138 K N -0.511 119.897 120.400 0.014 0.000 2.409 138 K HA 0.617 4.938 4.320 0.001 0.000 0.252 138 K C 0.144 176.488 176.600 -0.427 0.000 1.036 138 K CA -0.722 55.453 56.287 -0.185 0.000 0.871 138 K CB 2.036 34.450 32.500 -0.143 0.000 1.374 138 K HN 0.694 nan 8.250 nan 0.000 0.459 139 A N 0.621 123.247 122.820 -0.324 0.000 2.587 139 A HA 0.219 4.540 4.320 0.001 0.000 0.233 139 A C 0.171 177.478 177.584 -0.462 0.000 1.049 139 A CA 0.336 52.184 52.037 -0.314 0.000 0.754 139 A CB -0.936 17.935 19.000 -0.214 0.000 0.977 139 A HN 0.871 nan 8.150 nan 0.000 0.509 140 C N -0.337 118.754 119.300 -0.348 0.000 3.292 140 C HA 1.005 5.466 4.460 0.001 0.000 0.338 140 C C 0.145 174.974 174.990 -0.268 0.000 1.323 140 C CA 0.124 58.920 59.018 -0.370 0.000 1.232 140 C CB 1.081 28.685 27.740 -0.227 0.000 1.517 140 C HN 2.539 nan 8.230 nan 0.000 0.470 141 G N -0.175 108.379 108.800 -0.411 0.000 2.336 141 G HA2 0.609 4.569 3.960 0.001 0.000 0.286 141 G HA3 0.609 4.569 3.960 0.001 0.000 0.286 141 G C -2.102 172.696 174.900 -0.171 0.000 1.269 141 G CA 0.182 45.178 45.100 -0.174 0.000 0.873 141 G HN 1.746 nan 8.290 nan 0.000 0.494 142 V N 0.949 120.860 119.914 -0.004 0.000 2.709 142 V HA 0.697 4.817 4.120 0.001 0.000 0.308 142 V C -1.503 174.589 176.094 -0.003 0.000 1.062 142 V CA -0.763 61.552 62.300 0.024 0.000 0.901 142 V CB 2.052 33.945 31.823 0.116 0.000 1.003 142 V HN 0.682 nan 8.190 nan 0.000 0.425 143 D N 2.192 122.545 120.400 -0.078 0.000 2.896 143 D HA 0.447 5.088 4.640 0.001 0.000 0.241 143 D C -1.336 174.887 176.300 -0.128 0.000 1.188 143 D CA -0.220 53.760 54.000 -0.033 0.000 0.879 143 D CB 2.115 42.893 40.800 -0.036 0.000 1.553 143 D HN 0.400 nan 8.370 nan 0.000 0.515 144 Y N 0.873 121.193 120.300 0.034 0.000 2.326 144 Y HA 0.329 4.879 4.550 0.001 0.000 0.337 144 Y C 0.684 176.590 175.900 0.009 0.000 1.023 144 Y CA -0.288 57.828 58.100 0.026 0.000 1.143 144 Y CB 1.444 39.931 38.460 0.046 0.000 1.183 144 Y HN 0.189 nan 8.280 nan 0.000 0.485 145 E N 3.140 123.385 120.200 0.075 0.000 2.283 145 E HA 0.414 4.764 4.350 0.001 0.000 0.258 145 E C -1.729 174.847 176.600 -0.041 0.000 0.893 145 E CA -0.552 55.855 56.400 0.012 0.000 0.798 145 E CB 1.360 31.038 29.700 -0.036 0.000 1.242 145 E HN 0.450 nan 8.360 nan 0.000 0.414 146 V N 4.656 124.551 119.914 -0.032 0.000 2.530 146 V HA 0.278 4.398 4.120 0.001 0.000 0.282 146 V C 0.116 176.169 176.094 -0.069 0.000 1.048 146 V CA 0.056 62.319 62.300 -0.062 0.000 0.997 146 V CB 1.155 32.996 31.823 0.029 0.000 0.987 146 V HN 0.563 nan 8.190 nan 0.000 0.477 147 K N 3.787 124.154 120.400 -0.054 0.000 2.687 147 K HA 0.666 4.986 4.320 0.001 0.000 0.249 147 K C -0.707 175.963 176.600 0.116 0.000 0.994 147 K CA -0.398 55.895 56.287 0.009 0.000 0.913 147 K CB 1.537 34.037 32.500 -0.001 0.000 1.202 147 K HN 0.806 nan 8.250 nan 0.000 0.460 148 A N 3.707 126.563 122.820 0.061 0.000 2.304 148 A HA 0.812 5.133 4.320 0.001 0.000 0.301 148 A C -0.849 176.872 177.584 0.227 0.000 1.132 148 A CA -0.478 51.586 52.037 0.044 0.000 0.819 148 A CB 0.007 18.980 19.000 -0.046 0.000 1.094 148 A HN 0.694 nan 8.150 nan 0.000 0.492 149 F N -1.106 118.861 119.950 0.028 0.000 2.672 149 F HA 0.534 5.061 4.527 0.001 0.000 0.311 149 F C -0.988 174.867 175.800 0.091 0.000 1.113 149 F CA -1.376 56.653 58.000 0.049 0.000 0.996 149 F CB 0.106 39.124 39.000 0.031 0.000 1.286 149 F HN 0.478 nan 8.300 nan 0.000 0.441 150 C N 3.102 122.510 119.300 0.179 0.000 2.527 150 C HA 0.947 5.408 4.460 0.001 0.000 0.396 150 C C 0.507 175.628 174.990 0.218 0.000 1.289 150 C CA 0.453 59.541 59.018 0.117 0.000 2.047 150 C CB -0.306 27.491 27.740 0.095 0.000 2.568 150 C HN 1.168 nan 8.230 nan 0.000 0.573 151 A N 2.353 125.276 122.820 0.172 0.000 2.567 151 A HA 0.597 4.917 4.320 0.001 0.000 0.291 151 A C 0.149 177.841 177.584 0.180 0.000 1.048 151 A CA -0.277 51.896 52.037 0.226 0.000 0.661 151 A CB 0.554 19.790 19.000 0.394 0.000 1.288 151 A HN 0.641 nan 8.150 nan 0.000 0.424 152 E N 0.535 120.828 120.200 0.155 0.000 2.086 152 E HA 0.090 4.440 4.350 0.001 0.000 0.190 152 E C 0.419 177.113 176.600 0.157 0.000 0.975 152 E CA 1.655 58.129 56.400 0.124 0.000 0.813 152 E CB 0.146 29.896 29.700 0.084 0.000 0.768 152 E HN 0.631 nan 8.360 nan 0.000 0.457 153 N N -1.655 117.134 118.700 0.148 0.000 2.591 153 N HA 0.143 4.884 4.740 0.001 0.000 0.263 153 N C -0.144 175.393 175.510 0.045 0.000 1.308 153 N CA -0.404 52.705 53.050 0.099 0.000 0.837 153 N CB 0.666 39.187 38.487 0.056 0.000 1.548 153 N HN 0.003 nan 8.380 nan 0.000 0.493 154 L N 1.025 122.203 121.223 -0.075 0.000 2.265 154 L HA -0.044 4.296 4.340 0.001 0.000 0.215 154 L C 1.406 178.250 176.870 -0.043 0.000 1.117 154 L CA 1.157 55.940 54.840 -0.095 0.000 0.782 154 L CB -0.189 41.751 42.059 -0.198 0.000 0.914 154 L HN 0.651 nan 8.230 nan 0.000 0.441 155 E N -0.053 120.130 120.200 -0.028 0.000 2.152 155 E HA -0.151 4.200 4.350 0.001 0.000 0.192 155 E C 0.834 177.429 176.600 -0.009 0.000 0.983 155 E CA 0.183 56.570 56.400 -0.021 0.000 0.818 155 E CB 0.075 29.767 29.700 -0.013 0.000 0.758 155 E HN 0.299 nan 8.360 nan 0.000 0.467 156 E N 2.011 122.220 120.200 0.015 0.000 2.398 156 E HA 0.006 4.357 4.350 0.001 0.000 0.263 156 E C -0.268 176.341 176.600 0.014 0.000 1.046 156 E CA 0.055 56.471 56.400 0.028 0.000 0.908 156 E CB 0.614 30.350 29.700 0.060 0.000 0.963 156 E HN -0.119 nan 8.360 nan 0.000 0.431 157 K N 2.357 122.759 120.400 0.004 0.000 2.244 157 K HA 0.291 4.611 4.320 0.001 0.000 0.242 157 K C -0.110 176.480 176.600 -0.017 0.000 1.082 157 K CA 0.005 56.278 56.287 -0.024 0.000 0.841 157 K CB 0.303 32.794 32.500 -0.016 0.000 1.129 157 K HN 0.504 nan 8.250 nan 0.000 0.516 158 I N 0.501 121.036 120.570 -0.059 0.000 2.571 158 I HA 0.117 4.287 4.170 0.001 0.000 0.289 158 I C -0.272 175.835 176.117 -0.016 0.000 1.115 158 I CA -0.723 60.538 61.300 -0.065 0.000 1.045 158 I CB 1.721 39.536 38.000 -0.308 0.000 1.238 158 I HN 0.544 nan 8.210 nan 0.000 0.424 159 H N 5.837 124.891 119.070 -0.027 0.000 2.551 159 H HA 0.291 4.848 4.556 0.001 0.000 0.358 159 H C 0.226 175.535 175.328 -0.032 0.000 1.151 159 H CA 0.193 56.227 56.048 -0.025 0.000 1.374 159 H CB 1.895 31.655 29.762 -0.003 0.000 1.473 159 H HN 0.620 nan 8.280 nan 0.000 0.574 160 K N 2.767 122.871 120.400 -0.493 0.000 2.116 160 K HA -0.037 4.283 4.320 0.001 0.000 0.203 160 K C 2.229 178.782 176.600 -0.078 0.000 1.052 160 K CA 0.548 56.679 56.287 -0.260 0.000 0.952 160 K CB 0.268 32.589 32.500 -0.298 0.000 0.729 160 K HN 0.537 nan 8.250 nan 0.000 0.446 161 R N 0.946 121.476 120.500 0.050 0.000 2.096 161 R HA -0.019 4.321 4.340 0.001 0.000 0.235 161 R C 0.978 177.351 176.300 0.122 0.000 1.127 161 R CA 0.898 57.089 56.100 0.150 0.000 0.968 161 R CB -0.075 30.375 30.300 0.250 0.000 0.861 161 R HN 0.137 nan 8.270 nan 0.000 0.440 162 N N 0.811 119.627 118.700 0.194 0.000 2.416 162 N HA -0.011 4.730 4.740 0.001 0.000 0.215 162 N C -0.687 174.906 175.510 0.138 0.000 1.208 162 N CA 0.319 53.441 53.050 0.120 0.000 0.834 162 N CB 0.556 39.121 38.487 0.131 0.000 1.072 162 N HN 0.170 nan 8.380 nan 0.000 0.472 163 S N -2.167 113.592 115.700 0.100 0.000 2.596 163 S HA 0.581 5.051 4.470 0.001 0.000 0.270 163 S C -1.062 173.560 174.600 0.037 0.000 1.155 163 S CA -0.862 57.403 58.200 0.108 0.000 0.827 163 S CB 2.516 65.781 63.200 0.108 0.000 1.130 163 S HN -0.148 nan 8.310 nan 0.000 0.467 164 V N 1.393 121.324 119.914 0.028 0.000 2.668 164 V HA 0.656 4.777 4.120 0.001 0.000 0.304 164 V C -1.420 174.644 176.094 -0.050 0.000 1.071 164 V CA -0.580 61.705 62.300 -0.025 0.000 0.894 164 V CB 1.782 33.581 31.823 -0.040 0.000 1.008 164 V HN 1.016 nan 8.190 nan 0.000 0.425 165 R N 5.910 126.364 120.500 -0.077 0.000 2.460 165 R HA 0.804 5.144 4.340 0.001 0.000 0.303 165 R C -1.722 174.480 176.300 -0.165 0.000 0.968 165 R CA -0.705 55.336 56.100 -0.098 0.000 0.889 165 R CB 1.804 32.057 30.300 -0.079 0.000 1.123 165 R HN 0.553 nan 8.270 nan 0.000 0.455 166 L N 2.444 123.539 121.223 -0.213 0.000 2.441 166 L HA 0.308 4.648 4.340 0.001 0.000 0.270 166 L C -0.653 176.121 176.870 -0.160 0.000 0.973 166 L CA -0.623 53.968 54.840 -0.415 0.000 0.842 166 L CB 2.054 43.603 42.059 -0.850 0.000 1.239 166 L HN 0.319 nan 8.230 nan 0.000 0.406 167 V N 4.600 124.528 119.914 0.022 0.000 2.356 167 V HA 0.328 4.448 4.120 0.001 0.000 0.258 167 V C 0.725 176.992 176.094 0.288 0.000 1.065 167 V CA -0.398 61.987 62.300 0.143 0.000 0.935 167 V CB 0.058 31.954 31.823 0.121 0.000 1.061 167 V HN 0.661 nan 8.190 nan 0.000 0.484 168 I N 3.141 123.886 120.570 0.292 0.000 3.562 168 I HA 0.666 4.837 4.170 0.001 0.000 0.285 168 I C 0.150 176.403 176.117 0.226 0.000 1.211 168 I CA -0.942 60.557 61.300 0.332 0.000 0.887 168 I CB 0.765 39.018 38.000 0.422 0.000 1.581 168 I HN 0.382 nan 8.210 nan 0.000 0.735 169 R N 0.991 121.594 120.500 0.171 0.000 2.564 169 R HA 0.411 4.751 4.340 0.001 0.000 0.284 169 R C -1.275 175.020 176.300 -0.008 0.000 1.031 169 R CA -0.907 55.243 56.100 0.084 0.000 0.904 169 R CB 2.339 32.654 30.300 0.024 0.000 1.199 169 R HN 0.550 nan 8.270 nan 0.000 0.443 170 K N 2.336 122.655 120.400 -0.135 0.000 2.156 170 K HA 0.483 4.804 4.320 0.001 0.000 0.271 170 K C -0.609 175.945 176.600 -0.077 0.000 0.995 170 K CA -0.611 55.559 56.287 -0.195 0.000 0.890 170 K CB 1.398 33.615 32.500 -0.472 0.000 1.073 170 K HN 0.456 nan 8.250 nan 0.000 0.454 171 V N 0.756 120.612 119.914 -0.097 0.000 2.760 171 V HA 0.404 4.525 4.120 0.001 0.000 0.309 171 V C -0.933 175.153 176.094 -0.014 0.000 1.077 171 V CA -1.142 61.104 62.300 -0.089 0.000 0.910 171 V CB 1.578 33.199 31.823 -0.336 0.000 1.008 171 V HN 0.756 nan 8.190 nan 0.000 0.424 172 Q N 2.577 122.431 119.800 0.090 0.000 2.306 172 Q HA 0.576 4.916 4.340 0.001 0.000 0.241 172 Q C -1.385 174.774 176.000 0.265 0.000 0.948 172 Q CA -0.039 55.847 55.803 0.139 0.000 0.886 172 Q CB 1.251 30.069 28.738 0.133 0.000 1.227 172 Q HN 1.003 nan 8.270 nan 0.000 0.457 173 Y N 1.498 121.853 120.300 0.092 0.000 2.298 173 Y HA 0.623 5.174 4.550 0.001 0.000 0.322 173 Y C -1.757 174.239 175.900 0.160 0.000 1.138 173 Y CA -0.643 57.557 58.100 0.168 0.000 1.127 173 Y CB 0.702 39.236 38.460 0.124 0.000 1.178 173 Y HN 0.728 nan 8.280 nan 0.000 0.428 174 A N 7.112 129.720 122.820 -0.353 0.000 2.312 174 A HA 0.852 5.173 4.320 0.001 0.000 0.326 174 A C -2.885 174.405 177.584 -0.491 0.000 1.172 174 A CA -2.011 49.839 52.037 -0.313 0.000 0.821 174 A CB 0.584 19.489 19.000 -0.158 0.000 1.166 174 A HN 0.534 nan 8.150 nan 0.000 0.493 175 P HA 0.178 nan 4.420 nan 0.000 0.271 175 P C -0.703 176.562 177.300 -0.058 0.000 1.218 175 P CA -0.096 62.940 63.100 -0.106 0.000 0.780 175 P CB 0.426 32.129 31.700 0.005 0.000 0.901 176 E N 3.043 123.256 120.200 0.023 0.000 2.159 176 E HA 0.100 4.450 4.350 0.001 0.000 0.272 176 E C 0.307 176.899 176.600 -0.012 0.000 1.138 176 E CA 0.053 56.458 56.400 0.008 0.000 0.915 176 E CB 0.423 30.173 29.700 0.083 0.000 1.028 176 E HN 0.262 nan 8.360 nan 0.000 0.423 181 Q N 0.703 120.499 119.800 -0.008 0.000 2.729 181 Q HA -0.081 4.259 4.340 0.001 0.000 0.184 181 Q C -2.365 173.640 176.000 0.008 0.000 1.453 181 Q CA 0.635 56.437 55.803 -0.001 0.000 0.579 181 Q CB -1.373 27.367 28.738 0.003 0.000 0.717 181 Q HN 0.293 nan 8.270 nan 0.000 0.316 182 P HA 0.079 nan 4.420 nan 0.000 0.269 182 P C 0.042 177.366 177.300 0.040 0.000 1.209 182 P CA -0.023 63.095 63.100 0.031 0.000 0.776 182 P CB 0.605 32.333 31.700 0.048 0.000 0.876 183 T N 1.127 115.707 114.554 0.043 0.000 2.900 183 T HA 0.446 4.796 4.350 0.001 0.000 0.307 183 T C -0.148 174.587 174.700 0.058 0.000 1.065 183 T CA -0.379 61.748 62.100 0.046 0.000 1.105 183 T CB -0.129 68.763 68.868 0.041 0.000 0.979 183 T HN 0.414 nan 8.240 nan 0.000 0.544 184 A N 4.410 127.267 122.820 0.060 0.000 2.292 184 A HA 0.596 4.916 4.320 0.001 0.000 0.319 184 A C 0.128 177.752 177.584 0.067 0.000 1.206 184 A CA -0.781 51.299 52.037 0.072 0.000 0.835 184 A CB 0.488 19.537 19.000 0.082 0.000 1.164 184 A HN 0.842 nan 8.150 nan 0.000 0.505 185 E N 0.690 120.928 120.200 0.064 0.000 2.349 185 E HA 0.476 4.827 4.350 0.001 0.000 0.265 185 E C -0.317 176.301 176.600 0.031 0.000 1.064 185 E CA 0.069 56.495 56.400 0.044 0.000 0.886 185 E CB 1.499 31.223 29.700 0.040 0.000 1.036 185 E HN 0.583 nan 8.360 nan 0.000 0.413 186 T N 0.248 114.798 114.554 -0.007 0.000 3.705 186 T HA 0.201 4.552 4.350 0.001 0.000 0.342 186 T C -0.895 173.713 174.700 -0.154 0.000 1.043 186 T CA -0.541 61.507 62.100 -0.087 0.000 1.071 186 T CB 1.120 69.972 68.868 -0.026 0.000 1.124 186 T HN 0.367 nan 8.240 nan 0.000 0.467 187 T N 3.515 117.944 114.554 -0.210 0.000 2.944 187 T HA 0.736 5.087 4.350 0.001 0.000 0.284 187 T C -0.643 173.886 174.700 -0.285 0.000 1.010 187 T CA -0.713 61.279 62.100 -0.180 0.000 1.025 187 T CB 0.829 69.630 68.868 -0.110 0.000 1.079 187 T HN 0.687 nan 8.240 nan 0.000 0.516 188 R N 2.958 123.351 120.500 -0.179 0.000 2.625 188 R HA 0.271 4.611 4.340 0.001 0.000 0.286 188 R C -0.835 175.371 176.300 -0.157 0.000 1.406 188 R CA -0.486 55.495 56.100 -0.197 0.000 1.052 188 R CB 1.527 31.750 30.300 -0.128 0.000 1.203 188 R HN 0.622 nan 8.270 nan 0.000 0.502 189 Q N 2.371 122.066 119.800 -0.176 0.000 2.282 189 Q HA 0.370 4.710 4.340 0.001 0.000 0.260 189 Q C -0.871 175.020 176.000 -0.181 0.000 0.964 189 Q CA -0.635 55.116 55.803 -0.087 0.000 0.880 189 Q CB 1.980 30.696 28.738 -0.036 0.000 1.286 189 Q HN 0.306 nan 8.270 nan 0.000 0.445 190 F N 2.420 122.368 119.950 -0.004 0.000 2.411 190 F HA 0.262 4.789 4.527 0.001 0.000 0.355 190 F C 0.075 175.873 175.800 -0.004 0.000 1.117 190 F CA -0.504 57.496 58.000 -0.000 0.000 1.139 190 F CB 0.604 39.606 39.000 0.003 0.000 1.120 190 F HN 0.267 nan 8.300 nan 0.000 0.493 191 L N 6.067 127.363 121.223 0.122 0.000 2.417 191 L HA 0.240 4.581 4.340 0.001 0.000 0.258 191 L C -0.043 176.873 176.870 0.078 0.000 1.088 191 L CA -0.632 54.252 54.840 0.074 0.000 0.975 191 L CB 0.185 42.259 42.059 0.025 0.000 1.341 191 L HN 0.654 nan 8.230 nan 0.000 0.431 192 M N 0.306 119.958 119.600 0.087 0.000 2.333 192 M HA -0.211 4.270 4.480 0.001 0.000 0.199 192 M C 0.072 176.417 176.300 0.076 0.000 0.376 192 M CA 0.880 56.218 55.300 0.064 0.000 0.440 192 M CB -2.386 30.237 32.600 0.038 0.000 1.506 192 M HN 0.734 nan 8.290 nan 0.000 0.889 193 S N -2.646 113.132 115.700 0.130 0.000 2.595 193 S HA 0.689 5.159 4.470 0.001 0.000 0.281 193 S C 0.422 175.151 174.600 0.216 0.000 1.117 193 S CA -0.627 57.656 58.200 0.137 0.000 0.873 193 S CB 2.194 65.460 63.200 0.111 0.000 1.108 193 S HN 0.177 nan 8.310 nan 0.000 0.477 194 D N 0.751 121.248 120.400 0.161 0.000 2.123 194 D HA 0.117 4.758 4.640 0.001 0.000 0.200 194 D C -0.059 176.429 176.300 0.314 0.000 0.976 194 D CA 1.288 55.391 54.000 0.171 0.000 0.831 194 D CB -0.054 40.803 40.800 0.096 0.000 0.974 194 D HN 0.332 nan 8.370 nan 0.000 0.469 195 K N 0.231 120.763 120.400 0.220 0.000 2.118 195 K HA 0.475 4.796 4.320 0.001 0.000 0.254 195 K C -2.581 173.966 176.600 -0.088 0.000 0.961 195 K CA -2.230 54.140 56.287 0.139 0.000 0.876 195 K CB 1.248 33.781 32.500 0.054 0.000 1.077 195 K HN -0.101 nan 8.250 nan 0.000 0.440 196 P HA 0.227 nan 4.420 nan 0.000 0.286 196 P C -0.957 176.160 177.300 -0.306 0.000 1.261 196 P CA -0.690 61.957 63.100 -0.755 0.000 0.821 196 P CB 0.696 31.798 31.700 -0.997 0.000 1.013 197 L N 3.562 124.637 121.223 -0.246 0.000 2.325 197 L HA 0.210 4.551 4.340 0.001 0.000 0.284 197 L C 0.175 176.979 176.870 -0.110 0.000 1.089 197 L CA -0.376 54.388 54.840 -0.127 0.000 0.836 197 L CB -0.264 41.734 42.059 -0.101 0.000 1.184 197 L HN 0.452 nan 8.230 nan 0.000 0.444 198 H N 6.247 125.230 119.070 -0.146 0.000 2.761 198 H HA 0.198 4.755 4.556 0.001 0.000 0.284 198 H C -1.049 174.211 175.328 -0.112 0.000 1.105 198 H CA -0.611 55.363 56.048 -0.123 0.000 1.352 198 H CB 1.358 31.057 29.762 -0.105 0.000 1.423 198 H HN 0.516 nan 8.280 nan 0.000 0.464 199 L N 4.975 126.029 121.223 -0.282 0.000 2.334 199 L HA 0.368 4.709 4.340 0.001 0.000 0.277 199 L C -0.480 176.291 176.870 -0.164 0.000 1.075 199 L CA -0.132 54.616 54.840 -0.154 0.000 0.804 199 L CB 1.193 43.181 42.059 -0.118 0.000 1.174 199 L HN 0.805 nan 8.230 nan 0.000 0.438 200 E N 3.649 123.861 120.200 0.021 0.000 2.354 200 E HA 0.740 5.090 4.350 0.001 0.000 0.283 200 E C -2.154 174.535 176.600 0.149 0.000 0.938 200 E CA -0.622 55.844 56.400 0.110 0.000 0.777 200 E CB 1.763 31.637 29.700 0.290 0.000 1.222 200 E HN 0.940 nan 8.360 nan 0.000 0.423 201 A N 1.953 124.846 122.820 0.121 0.000 2.609 201 A HA 0.882 5.202 4.320 0.001 0.000 0.291 201 A C -1.319 176.328 177.584 0.105 0.000 1.096 201 A CA -0.152 51.959 52.037 0.123 0.000 0.684 201 A CB 1.911 20.973 19.000 0.102 0.000 1.282 201 A HN 0.817 nan 8.150 nan 0.000 0.412 202 S N -0.329 115.431 115.700 0.100 0.000 2.558 202 S HA 0.644 5.115 4.470 0.001 0.000 0.277 202 S C -1.279 173.374 174.600 0.089 0.000 1.143 202 S CA -0.741 57.513 58.200 0.089 0.000 0.865 202 S CB 0.361 63.608 63.200 0.078 0.000 1.102 202 S HN 0.890 nan 8.310 nan 0.000 0.454 203 L N 2.382 123.665 121.223 0.101 0.000 2.343 203 L HA 0.450 4.791 4.340 0.001 0.000 0.275 203 L C 1.182 178.119 176.870 0.112 0.000 1.056 203 L CA -0.893 54.025 54.840 0.130 0.000 0.804 203 L CB 0.867 43.048 42.059 0.202 0.000 1.203 203 L HN 0.967 nan 8.230 nan 0.000 0.440 204 D N 0.548 121.025 120.400 0.127 0.000 2.312 204 D HA -0.059 4.581 4.640 0.001 0.000 0.211 204 D C 0.175 176.462 176.300 -0.021 0.000 0.964 204 D CA 0.907 54.943 54.000 0.059 0.000 0.877 204 D CB 0.445 41.284 40.800 0.065 0.000 0.924 204 D HN 0.413 nan 8.370 nan 0.000 0.515 205 K N -0.506 119.838 120.400 -0.094 0.000 2.477 205 K HA 0.232 4.553 4.320 0.001 0.000 0.255 205 K C 0.217 176.597 176.600 -0.367 0.000 0.952 205 K CA -0.592 55.456 56.287 -0.399 0.000 0.826 205 K CB 2.901 34.883 32.500 -0.862 0.000 1.331 205 K HN -0.205 nan 8.250 nan 0.000 0.437 206 E N 1.349 121.390 120.200 -0.265 0.000 2.127 206 E HA 0.116 4.466 4.350 0.001 0.000 0.191 206 E C -0.173 176.357 176.600 -0.116 0.000 0.964 206 E CA 0.501 56.845 56.400 -0.092 0.000 0.832 206 E CB 0.439 30.110 29.700 -0.049 0.000 0.790 206 E HN 0.411 nan 8.360 nan 0.000 0.465 207 I N 2.229 122.622 120.570 -0.295 0.000 2.337 207 I HA 0.200 4.371 4.170 0.001 0.000 0.285 207 I C -1.090 174.706 176.117 -0.534 0.000 1.041 207 I CA -0.595 60.510 61.300 -0.324 0.000 1.199 207 I CB 0.589 38.376 38.000 -0.356 0.000 1.370 207 I HN 0.037 nan 8.210 nan 0.000 0.470 208 Y N 5.155 125.339 120.300 -0.194 0.000 2.334 208 Y HA 0.419 4.970 4.550 0.001 0.000 0.328 208 Y C -0.083 175.605 175.900 -0.352 0.000 1.130 208 Y CA -0.316 57.656 58.100 -0.213 0.000 1.163 208 Y CB 1.029 39.422 38.460 -0.111 0.000 1.207 208 Y HN 0.343 nan 8.280 nan 0.000 0.471 209 Y N 0.028 120.391 120.300 0.104 0.000 2.432 209 Y HA 0.300 4.851 4.550 0.001 0.000 0.322 209 Y C 0.162 176.043 175.900 -0.031 0.000 1.246 209 Y CA -1.009 57.099 58.100 0.013 0.000 1.268 209 Y CB 0.542 39.046 38.460 0.073 0.000 1.276 209 Y HN 0.551 nan 8.280 nan 0.000 0.499 210 H N -0.021 119.166 119.070 0.196 0.000 2.972 210 H HA 0.243 4.800 4.556 0.001 0.000 0.343 210 H C 1.143 176.519 175.328 0.080 0.000 1.054 210 H CA 1.624 57.724 56.048 0.086 0.000 1.412 210 H CB 0.180 29.948 29.762 0.009 0.000 1.385 210 H HN 0.869 nan 8.280 nan 0.000 0.600 211 G N 1.852 110.759 108.800 0.179 0.000 2.284 211 G HA2 -0.377 3.583 3.960 0.001 0.000 0.261 211 G HA3 -0.377 3.583 3.960 0.001 0.000 0.261 211 G C 0.486 175.440 174.900 0.090 0.000 0.997 211 G CA 0.409 45.580 45.100 0.117 0.000 0.621 211 G HN 0.728 nan 8.290 nan 0.000 0.534 212 E N 2.172 122.442 120.200 0.116 0.000 2.324 212 E HA 0.415 4.766 4.350 0.001 0.000 0.271 212 E C -2.210 174.423 176.600 0.055 0.000 1.028 212 E CA -1.812 54.660 56.400 0.119 0.000 0.890 212 E CB 0.752 30.581 29.700 0.216 0.000 1.004 212 E HN 0.207 nan 8.360 nan 0.000 0.431 213 P HA 0.095 nan 4.420 nan 0.000 0.271 213 P C -0.758 176.486 177.300 -0.094 0.000 1.216 213 P CA 0.218 63.296 63.100 -0.037 0.000 0.771 213 P CB 0.509 32.204 31.700 -0.008 0.000 0.864 214 I N 1.709 122.109 120.570 -0.283 0.000 2.331 214 I HA 0.166 4.337 4.170 0.001 0.000 0.292 214 I C 0.247 176.244 176.117 -0.200 0.000 0.998 214 I CA -0.195 60.805 61.300 -0.500 0.000 1.267 214 I CB 1.057 38.458 38.000 -0.999 0.000 1.386 214 I HN 0.176 nan 8.210 nan 0.000 0.476 215 S N 5.608 121.276 115.700 -0.052 0.000 2.404 215 S HA 0.337 4.808 4.470 0.001 0.000 0.309 215 S C -0.110 174.506 174.600 0.027 0.000 1.076 215 S CA -0.584 57.621 58.200 0.009 0.000 1.095 215 S CB 0.945 64.171 63.200 0.042 0.000 0.972 215 S HN 0.298 nan 8.310 nan 0.000 0.484 216 V N 4.905 124.843 119.914 0.041 0.000 2.406 216 V HA 0.244 4.364 4.120 0.001 0.000 0.272 216 V C 0.036 176.206 176.094 0.127 0.000 1.043 216 V CA -0.906 61.440 62.300 0.077 0.000 0.915 216 V CB 0.718 32.589 31.823 0.079 0.000 0.988 216 V HN 0.687 nan 8.190 nan 0.000 0.466 217 N N 4.388 123.154 118.700 0.109 0.000 2.602 217 N HA 0.260 5.001 4.740 0.001 0.000 0.238 217 N C -0.416 175.191 175.510 0.162 0.000 1.084 217 N CA -0.109 53.007 53.050 0.110 0.000 0.952 217 N CB 1.378 39.907 38.487 0.071 0.000 1.244 217 N HN 0.416 nan 8.380 nan 0.000 0.512 218 V N 1.955 122.008 119.914 0.232 0.000 2.607 218 V HA 0.154 4.274 4.120 0.001 0.000 0.289 218 V C 0.008 176.291 176.094 0.314 0.000 1.053 218 V CA -0.292 62.184 62.300 0.292 0.000 0.996 218 V CB 0.842 32.932 31.823 0.445 0.000 0.995 218 V HN 0.679 nan 8.190 nan 0.000 0.476 219 H N 2.962 122.145 119.070 0.188 0.000 3.198 219 H HA 0.545 5.102 4.556 0.001 0.000 0.317 219 H C -1.177 174.273 175.328 0.204 0.000 1.178 219 H CA -0.425 55.724 56.048 0.168 0.000 1.609 219 H CB 0.993 30.817 29.762 0.103 0.000 1.819 219 H HN 0.386 nan 8.280 nan 0.000 0.533 220 V N 3.623 123.524 119.914 -0.022 0.000 2.997 220 V HA 0.513 4.633 4.120 0.001 0.000 0.311 220 V C 0.265 176.221 176.094 -0.228 0.000 1.066 220 V CA -0.458 61.794 62.300 -0.081 0.000 1.039 220 V CB 1.752 33.609 31.823 0.058 0.000 1.081 220 V HN 0.913 nan 8.190 nan 0.000 0.467 221 T N 2.269 116.751 114.554 -0.119 0.000 3.201 221 T HA 0.161 4.511 4.350 0.001 0.000 0.338 221 T C -0.310 174.375 174.700 -0.024 0.000 1.095 221 T CA -0.440 61.614 62.100 -0.076 0.000 1.426 221 T CB -0.201 68.605 68.868 -0.104 0.000 0.956 221 T HN 0.595 nan 8.240 nan 0.000 0.551 222 N N 2.722 121.414 118.700 -0.014 0.000 2.421 222 N HA 0.093 4.833 4.740 0.001 0.000 0.260 222 N C 0.250 175.752 175.510 -0.015 0.000 1.173 222 N CA -0.210 52.828 53.050 -0.021 0.000 0.960 222 N CB 0.228 38.705 38.487 -0.018 0.000 1.273 222 N HN 0.226 nan 8.380 nan 0.000 0.497 223 N N 1.463 120.147 118.700 -0.027 0.000 2.346 223 N HA 0.032 4.773 4.740 0.001 0.000 0.225 223 N C -0.222 175.282 175.510 -0.009 0.000 1.144 223 N CA 0.035 53.075 53.050 -0.017 0.000 0.837 223 N CB 0.302 38.774 38.487 -0.024 0.000 1.069 223 N HN 0.650 nan 8.380 nan 0.000 0.487 224 T N -3.187 111.361 114.554 -0.010 0.000 2.864 224 T HA 0.288 4.639 4.350 0.001 0.000 0.289 224 T C 0.909 175.613 174.700 0.006 0.000 1.082 224 T CA -0.830 61.272 62.100 0.003 0.000 1.009 224 T CB 1.007 69.873 68.868 -0.004 0.000 1.234 224 T HN 0.146 nan 8.240 nan 0.000 0.526 225 N N -0.141 118.566 118.700 0.012 0.000 2.446 225 N HA 0.076 4.817 4.740 0.001 0.000 0.179 225 N C 0.433 175.945 175.510 0.003 0.000 1.054 225 N CA -0.171 52.885 53.050 0.010 0.000 0.905 225 N CB 0.043 38.538 38.487 0.014 0.000 0.973 225 N HN 0.256 nan 8.380 nan 0.000 0.448 226 K N 0.567 120.968 120.400 0.000 0.000 2.156 226 K HA 0.208 4.529 4.320 0.001 0.000 0.242 226 K C -0.246 176.344 176.600 -0.016 0.000 1.033 226 K CA 0.234 56.517 56.287 -0.007 0.000 0.878 226 K CB 0.444 32.939 32.500 -0.009 0.000 1.057 226 K HN 0.006 nan 8.250 nan 0.000 0.505 227 T N 0.213 114.754 114.554 -0.022 0.000 2.928 227 T HA 0.213 4.564 4.350 0.001 0.000 0.296 227 T C -0.642 174.029 174.700 -0.047 0.000 1.000 227 T CA -0.700 61.380 62.100 -0.032 0.000 0.989 227 T CB 1.600 70.454 68.868 -0.024 0.000 1.005 227 T HN 0.133 nan 8.240 nan 0.000 0.442 228 V N 5.332 125.203 119.914 -0.072 0.000 2.421 228 V HA 0.090 4.210 4.120 0.001 0.000 0.271 228 V C 1.680 177.720 176.094 -0.091 0.000 1.031 228 V CA 0.078 62.322 62.300 -0.094 0.000 1.032 228 V CB 0.223 31.958 31.823 -0.146 0.000 1.009 228 V HN 0.886 nan 8.190 nan 0.000 0.477 229 K N 5.078 125.438 120.400 -0.067 0.000 2.296 229 K HA 0.062 4.383 4.320 0.001 0.000 0.200 229 K C 0.486 177.052 176.600 -0.058 0.000 1.048 229 K CA 0.490 56.746 56.287 -0.052 0.000 0.966 229 K CB 0.235 32.714 32.500 -0.035 0.000 0.754 229 K HN 0.738 nan 8.250 nan 0.000 0.466 230 K N -0.287 120.069 120.400 -0.074 0.000 2.680 230 K HA 0.450 4.771 4.320 0.001 0.000 0.295 230 K C -1.498 175.042 176.600 -0.100 0.000 1.052 230 K CA -0.987 55.256 56.287 -0.073 0.000 0.863 230 K CB 1.006 33.479 32.500 -0.045 0.000 1.549 230 K HN -0.012 nan 8.250 nan 0.000 0.391 231 I N 1.111 121.619 120.570 -0.104 0.000 2.534 231 I HA 0.283 4.453 4.170 0.001 0.000 0.286 231 I C -1.216 174.798 176.117 -0.172 0.000 1.094 231 I CA -0.860 60.347 61.300 -0.155 0.000 1.055 231 I CB 2.139 40.011 38.000 -0.213 0.000 1.225 231 I HN 0.437 nan 8.210 nan 0.000 0.435 232 K N 6.721 127.038 120.400 -0.138 0.000 2.253 232 K HA 0.561 4.882 4.320 0.001 0.000 0.277 232 K C -0.662 175.852 176.600 -0.142 0.000 1.053 232 K CA -0.662 55.556 56.287 -0.116 0.000 0.892 232 K CB 1.693 34.154 32.500 -0.065 0.000 1.102 232 K HN 0.375 nan 8.250 nan 0.000 0.469 233 I N 1.982 122.453 120.570 -0.164 0.000 2.498 233 I HA 0.300 4.470 4.170 0.001 0.000 0.301 233 I C 0.438 176.523 176.117 -0.053 0.000 0.984 233 I CA -0.410 60.807 61.300 -0.138 0.000 1.204 233 I CB 1.274 39.158 38.000 -0.193 0.000 1.362 233 I HN 0.706 nan 8.210 nan 0.000 0.471 234 S N 3.646 119.333 115.700 -0.021 0.000 2.578 234 S HA 0.545 5.016 4.470 0.001 0.000 0.285 234 S C -1.229 173.398 174.600 0.045 0.000 1.126 234 S CA -0.852 57.355 58.200 0.013 0.000 0.878 234 S CB 1.173 64.380 63.200 0.012 0.000 1.091 234 S HN 0.222 nan 8.310 nan 0.000 0.450 235 V N 2.767 122.720 119.914 0.065 0.000 2.539 235 V HA 0.668 4.789 4.120 0.001 0.000 0.292 235 V C 0.157 176.323 176.094 0.119 0.000 1.045 235 V CA -0.584 61.799 62.300 0.138 0.000 0.945 235 V CB 1.298 33.212 31.823 0.151 0.000 0.993 235 V HN 0.926 nan 8.190 nan 0.000 0.464 236 R N 2.891 123.476 120.500 0.143 0.000 2.575 236 R HA 0.482 4.823 4.340 0.001 0.000 0.293 236 R C -0.895 175.307 176.300 -0.164 0.000 0.983 236 R CA -0.686 55.375 56.100 -0.066 0.000 0.887 236 R CB 2.408 32.599 30.300 -0.181 0.000 1.184 236 R HN 0.733 nan 8.270 nan 0.000 0.445 237 Q N 2.099 121.712 119.800 -0.312 0.000 2.227 237 Q HA 0.309 4.650 4.340 0.001 0.000 0.245 237 Q C -1.341 174.239 176.000 -0.700 0.000 0.926 237 Q CA -0.491 55.003 55.803 -0.515 0.000 0.895 237 Q CB 1.065 29.604 28.738 -0.331 0.000 1.230 237 Q HN 0.618 nan 8.270 nan 0.000 0.450 238 Y N 0.543 120.668 120.300 -0.291 0.000 2.373 238 Y HA 0.481 5.032 4.550 0.001 0.000 0.327 238 Y C -0.461 175.366 175.900 -0.122 0.000 1.036 238 Y CA -0.765 57.250 58.100 -0.142 0.000 1.265 238 Y CB 1.826 40.217 38.460 -0.115 0.000 1.108 238 Y HN 0.647 nan 8.280 nan 0.000 0.471 239 A N 2.519 125.388 122.820 0.081 0.000 2.249 239 A HA 0.602 4.923 4.320 0.001 0.000 0.314 239 A C -0.991 176.701 177.584 0.180 0.000 1.290 239 A CA -0.644 51.448 52.037 0.091 0.000 0.893 239 A CB 0.256 19.287 19.000 0.052 0.000 1.165 239 A HN 0.568 nan 8.150 nan 0.000 0.530 240 D N 2.918 123.397 120.400 0.131 0.000 2.349 240 D HA 0.352 4.993 4.640 0.001 0.000 0.232 240 D C 0.310 176.693 176.300 0.138 0.000 1.071 240 D CA -0.113 53.964 54.000 0.127 0.000 0.832 240 D CB 1.086 41.924 40.800 0.064 0.000 1.086 240 D HN 0.307 nan 8.370 nan 0.000 0.504 241 I N 1.044 121.730 120.570 0.193 0.000 2.696 241 I HA 0.060 4.231 4.170 0.001 0.000 0.284 241 I C 1.095 177.255 176.117 0.072 0.000 1.129 241 I CA -0.185 61.231 61.300 0.195 0.000 1.410 241 I CB 0.798 38.986 38.000 0.312 0.000 1.399 241 I HN 0.499 nan 8.210 nan 0.000 0.579 242 C N 5.469 124.762 119.300 -0.011 0.000 3.722 242 C HA 0.455 4.915 4.460 0.001 0.000 0.279 242 C C 0.206 175.082 174.990 -0.189 0.000 1.819 242 C CA -0.353 58.613 59.018 -0.087 0.000 1.744 242 C CB -0.583 27.113 27.740 -0.074 0.000 3.247 242 C HN 0.549 nan 8.230 nan 0.000 0.549 243 L N -0.160 120.902 121.223 -0.268 0.000 2.455 243 L HA 0.527 4.868 4.340 0.001 0.000 0.264 243 L C 0.469 177.207 176.870 -0.219 0.000 0.968 243 L CA -0.508 54.124 54.840 -0.347 0.000 0.827 243 L CB 1.911 43.506 42.059 -0.773 0.000 1.317 243 L HN 0.122 nan 8.230 nan 0.000 0.407 244 F N 1.621 121.238 119.950 -0.555 0.000 2.586 244 F HA -0.370 4.157 4.527 -0.000 0.000 0.638 244 F C 0.343 175.799 175.800 -0.573 0.000 0.493 244 F CA 2.139 59.660 58.000 -0.798 0.000 0.761 244 F CB -0.367 37.906 39.000 -1.212 0.000 1.635 244 F HN 0.678 nan 8.300 nan 0.000 0.259 245 N N 0.340 118.785 118.700 -0.425 0.000 2.664 245 N HA 0.225 4.966 4.740 0.001 0.000 0.268 245 N C -1.197 174.259 175.510 -0.091 0.000 1.222 245 N CA 0.306 53.160 53.050 -0.326 0.000 0.805 245 N CB 1.165 39.450 38.487 -0.337 0.000 1.399 245 N HN 0.097 nan 8.380 nan 0.000 0.547 246 T N 1.986 116.480 114.554 -0.100 0.000 2.888 246 T HA 0.499 4.850 4.350 0.001 0.000 0.301 246 T C -0.127 174.566 174.700 -0.011 0.000 1.001 246 T CA 0.106 62.183 62.100 -0.038 0.000 1.147 246 T CB 1.013 69.842 68.868 -0.065 0.000 0.931 246 T HN 0.618 nan 8.240 nan 0.000 0.541 247 A N 3.304 126.142 122.820 0.030 0.000 2.560 247 A HA 0.542 4.862 4.320 0.001 0.000 0.300 247 A C -1.312 176.260 177.584 -0.021 0.000 1.062 247 A CA -1.051 50.968 52.037 -0.031 0.000 0.767 247 A CB 1.162 20.131 19.000 -0.051 0.000 1.288 247 A HN 0.604 nan 8.150 nan 0.000 0.396 248 Q N 1.284 121.025 119.800 -0.099 0.000 2.303 248 Q HA 0.608 4.948 4.340 0.001 0.000 0.257 248 Q C -1.266 174.653 176.000 -0.135 0.000 0.941 248 Q CA 0.229 56.015 55.803 -0.028 0.000 0.931 248 Q CB 0.929 29.665 28.738 -0.003 0.000 1.215 248 Q HN 0.636 nan 8.270 nan 0.000 0.437 249 Y N 1.320 121.651 120.300 0.051 0.000 2.488 249 Y HA 0.581 5.130 4.550 -0.000 0.000 0.325 249 Y C -0.000 175.909 175.900 0.014 0.000 1.204 249 Y CA -0.636 57.480 58.100 0.027 0.000 1.229 249 Y CB 1.579 40.046 38.460 0.012 0.000 1.274 249 Y HN 0.390 nan 8.280 nan 0.000 0.493 250 K N 0.578 121.049 120.400 0.119 0.000 2.570 250 K HA 0.667 4.987 4.320 0.001 0.000 0.256 250 K C -2.049 174.493 176.600 -0.096 0.000 0.939 250 K CA -0.630 55.609 56.287 -0.081 0.000 0.833 250 K CB 1.296 33.763 32.500 -0.055 0.000 1.318 250 K HN 0.726 nan 8.250 nan 0.000 0.433 251 C N 2.513 121.704 119.300 -0.183 0.000 3.006 251 C HA 0.534 4.994 4.460 0.001 0.000 0.359 251 C C -2.838 172.074 174.990 -0.129 0.000 1.103 251 C CA -1.011 57.940 59.018 -0.113 0.000 1.286 251 C CB 1.627 29.331 27.740 -0.060 0.000 1.694 251 C HN 0.802 nan 8.230 nan 0.000 0.511 252 P HA 0.257 nan 4.420 nan 0.000 0.270 252 P C 0.197 177.458 177.300 -0.064 0.000 1.223 252 P CA 0.105 63.169 63.100 -0.060 0.000 0.785 252 P CB 0.475 32.153 31.700 -0.037 0.000 0.923 253 V N -2.431 117.460 119.914 -0.038 0.000 3.372 253 V HA 0.773 4.894 4.120 0.001 0.000 0.304 253 V C -0.077 175.975 176.094 -0.069 0.000 1.530 253 V CA 0.106 62.342 62.300 -0.106 0.000 1.080 253 V CB -0.285 31.534 31.823 -0.008 0.000 0.929 253 V HN 0.618 nan 8.190 nan 0.000 0.455 254 A N 1.028 123.869 122.820 0.034 0.000 2.582 254 A HA 0.913 5.233 4.320 0.001 0.000 0.297 254 A C -1.364 176.272 177.584 0.087 0.000 1.059 254 A CA -0.079 52.039 52.037 0.136 0.000 0.705 254 A CB 2.103 21.181 19.000 0.130 0.000 1.279 254 A HN 1.038 nan 8.150 nan 0.000 0.404 255 M N 1.377 121.038 119.600 0.102 0.000 2.414 255 M HA 0.706 5.186 4.480 0.001 0.000 0.287 255 M C -1.629 174.700 176.300 0.048 0.000 1.181 255 M CA -0.013 55.320 55.300 0.055 0.000 0.933 255 M CB 1.874 34.503 32.600 0.048 0.000 1.732 255 M HN 0.864 nan 8.290 nan 0.000 0.486 256 E N 2.782 122.991 120.200 0.016 0.000 2.367 256 E HA 0.295 4.645 4.350 0.001 0.000 0.292 256 E C -1.665 174.925 176.600 -0.016 0.000 0.900 256 E CA -0.182 56.227 56.400 0.015 0.000 0.807 256 E CB 1.257 30.976 29.700 0.032 0.000 1.337 256 E HN 0.817 nan 8.360 nan 0.000 0.394 257 E N 2.687 122.887 120.200 -0.001 0.000 2.081 257 E HA 0.458 4.809 4.350 0.001 0.000 0.281 257 E C -0.899 175.709 176.600 0.013 0.000 0.986 257 E CA -0.470 55.922 56.400 -0.013 0.000 0.796 257 E CB 1.549 31.246 29.700 -0.006 0.000 1.085 257 E HN 0.444 nan 8.360 nan 0.000 0.398 258 A N 3.452 126.279 122.820 0.011 0.000 2.276 258 A HA 0.187 4.508 4.320 0.001 0.000 0.316 258 A C 0.186 177.798 177.584 0.046 0.000 1.229 258 A CA -0.668 51.420 52.037 0.084 0.000 0.851 258 A CB 0.591 19.743 19.000 0.252 0.000 1.165 258 A HN 0.552 nan 8.150 nan 0.000 0.513 259 D N 1.685 122.113 120.400 0.047 0.000 2.400 259 D HA 0.018 4.659 4.640 0.001 0.000 0.243 259 D C -0.582 175.731 176.300 0.022 0.000 1.184 259 D CA 0.387 54.399 54.000 0.020 0.000 0.853 259 D CB 0.105 40.916 40.800 0.019 0.000 0.944 259 D HN 0.443 nan 8.370 nan 0.000 0.501 260 D N 0.732 121.161 120.400 0.049 0.000 2.363 260 D HA 0.016 4.657 4.640 0.001 0.000 0.263 260 D C 0.357 176.580 176.300 -0.128 0.000 1.258 260 D CA 0.532 54.555 54.000 0.037 0.000 0.907 260 D CB 0.708 41.620 40.800 0.187 0.000 1.107 260 D HN -0.131 nan 8.370 nan 0.000 0.495 261 T N 1.570 116.069 114.554 -0.093 0.000 2.845 261 T HA 0.324 4.675 4.350 0.001 0.000 0.288 261 T C 0.282 174.869 174.700 -0.188 0.000 0.980 261 T CA -0.577 61.447 62.100 -0.127 0.000 1.071 261 T CB 1.357 70.196 68.868 -0.047 0.000 0.941 261 T HN -0.030 nan 8.240 nan 0.000 0.487 262 V N 3.187 122.970 119.914 -0.218 0.000 2.347 262 V HA 0.582 4.702 4.120 0.001 0.000 0.280 262 V C 0.583 176.644 176.094 -0.054 0.000 1.021 262 V CA -1.013 61.190 62.300 -0.161 0.000 0.847 262 V CB 0.886 32.577 31.823 -0.220 0.000 0.990 262 V HN 1.104 nan 8.190 nan 0.000 0.444 263 A N 7.997 130.817 122.820 0.001 0.000 2.386 263 A HA 0.665 4.986 4.320 0.001 0.000 0.248 263 A C -2.413 175.176 177.584 0.008 0.000 1.082 263 A CA -1.307 50.735 52.037 0.009 0.000 0.789 263 A CB -0.027 18.990 19.000 0.028 0.000 1.025 263 A HN 0.645 nan 8.150 nan 0.000 0.490 264 P HA 0.131 nan 4.420 nan 0.000 0.266 264 P C 0.077 177.385 177.300 0.012 0.000 1.195 264 P CA 0.667 63.770 63.100 0.004 0.000 0.768 264 P CB 0.491 32.194 31.700 0.005 0.000 0.838 265 S N -0.186 115.520 115.700 0.010 0.000 3.631 265 S HA -0.084 4.386 4.470 0.001 0.000 0.366 265 S C 0.096 174.709 174.600 0.023 0.000 0.993 265 S CA 1.224 59.433 58.200 0.014 0.000 1.167 265 S CB -2.060 61.149 63.200 0.015 0.000 0.909 265 S HN 0.836 nan 8.310 nan 0.000 0.478 266 S N -1.046 114.672 115.700 0.029 0.000 2.537 266 S HA 0.714 5.184 4.470 0.001 0.000 0.270 266 S C -0.405 174.236 174.600 0.068 0.000 1.142 266 S CA -0.673 57.556 58.200 0.049 0.000 0.870 266 S CB 2.057 65.293 63.200 0.060 0.000 1.112 266 S HN 0.139 nan 8.310 nan 0.000 0.466 267 T N 2.800 117.404 114.554 0.084 0.000 2.899 267 T HA 0.626 4.977 4.350 0.001 0.000 0.284 267 T C -1.008 173.812 174.700 0.199 0.000 1.004 267 T CA -0.122 62.044 62.100 0.110 0.000 1.043 267 T CB 0.256 69.197 68.868 0.121 0.000 1.013 267 T HN 0.613 nan 8.240 nan 0.000 0.518 268 F N 0.823 120.795 119.950 0.037 0.000 2.601 268 F HA 0.604 5.132 4.527 0.001 0.000 0.309 268 F C -1.441 174.444 175.800 0.140 0.000 1.089 268 F CA -0.832 57.207 58.000 0.065 0.000 0.940 268 F CB 1.343 40.368 39.000 0.041 0.000 1.273 268 F HN 0.594 nan 8.300 nan 0.000 0.450 269 C N 4.235 123.088 119.300 -0.745 0.000 2.880 269 C HA 0.809 5.269 4.460 0.001 0.000 0.320 269 C C -1.133 173.449 174.990 -0.680 0.000 1.176 269 C CA -1.211 57.567 59.018 -0.399 0.000 1.390 269 C CB 1.714 29.364 27.740 -0.149 0.000 1.846 269 C HN 0.904 nan 8.230 nan 0.000 0.478 270 K N 1.766 121.985 120.400 -0.301 0.000 2.609 270 K HA 0.424 4.745 4.320 0.001 0.000 0.261 270 K C -1.963 174.521 176.600 -0.193 0.000 0.945 270 K CA -0.401 55.694 56.287 -0.320 0.000 0.898 270 K CB 1.227 33.466 32.500 -0.434 0.000 1.349 270 K HN 0.435 nan 8.250 nan 0.000 0.420 271 V N 5.435 125.224 119.914 -0.208 0.000 2.339 271 V HA 0.279 4.399 4.120 0.001 0.000 0.261 271 V C -0.557 175.449 176.094 -0.147 0.000 1.058 271 V CA -0.386 61.858 62.300 -0.093 0.000 0.897 271 V CB -0.409 31.381 31.823 -0.055 0.000 1.052 271 V HN 0.543 nan 8.190 nan 0.000 0.480 272 Y N 2.547 122.865 120.300 0.029 0.000 2.298 272 Y HA 0.545 5.095 4.550 0.001 0.000 0.329 272 Y C 1.020 176.916 175.900 -0.008 0.000 1.293 272 Y CA -0.073 58.039 58.100 0.020 0.000 1.388 272 Y CB 1.156 39.636 38.460 0.033 0.000 1.309 272 Y HN 0.470 nan 8.280 nan 0.000 0.544 273 T N 3.209 117.851 114.554 0.147 0.000 2.993 273 T HA 0.662 5.013 4.350 0.001 0.000 0.312 273 T C -1.736 172.979 174.700 0.027 0.000 1.115 273 T CA -0.727 61.401 62.100 0.045 0.000 1.027 273 T CB 1.171 70.048 68.868 0.015 0.000 1.116 273 T HN 0.438 nan 8.240 nan 0.000 0.464 274 L N -0.120 121.086 121.223 -0.028 0.000 2.671 274 L HA 0.935 5.276 4.340 0.001 0.000 0.259 274 L C -0.776 176.057 176.870 -0.063 0.000 1.021 274 L CA -0.860 53.965 54.840 -0.025 0.000 0.871 274 L CB 0.974 43.033 42.059 0.001 0.000 1.472 274 L HN 0.517 nan 8.230 nan 0.000 0.410 275 T N 0.244 114.792 114.554 -0.010 0.000 2.890 275 T HA 0.667 5.018 4.350 0.001 0.000 0.295 275 T C -2.822 171.963 174.700 0.142 0.000 0.993 275 T CA -0.927 61.176 62.100 0.005 0.000 0.979 275 T CB 1.698 70.569 68.868 0.005 0.000 0.967 275 T HN 0.493 nan 8.240 nan 0.000 0.441 276 P HA 0.382 nan 4.420 nan 0.000 0.268 276 P C -0.911 176.546 177.300 0.261 0.000 1.204 276 P CA -0.245 62.943 63.100 0.146 0.000 0.768 276 P CB 0.038 31.749 31.700 0.019 0.000 0.842 277 F N 1.044 121.015 119.950 0.035 0.000 2.608 277 F HA 0.450 4.978 4.527 0.001 0.000 0.309 277 F C -0.009 175.823 175.800 0.053 0.000 1.103 277 F CA -1.167 56.860 58.000 0.045 0.000 0.954 277 F CB 0.771 39.789 39.000 0.029 0.000 1.267 277 F HN 0.055 nan 8.300 nan 0.000 0.444 278 L N 3.793 125.044 121.223 0.046 0.000 2.446 278 L HA 0.386 4.726 4.340 0.001 0.000 0.219 278 L C 1.969 178.846 176.870 0.012 0.000 1.116 278 L CA 1.784 56.601 54.840 -0.037 0.000 0.844 278 L CB -0.845 41.236 42.059 0.037 0.000 0.970 278 L HN 0.933 nan 8.230 nan 0.000 0.457 279 A N 0.641 123.606 122.820 0.241 0.000 1.953 279 A HA -0.272 4.049 4.320 0.001 0.000 0.212 279 A C 1.358 179.071 177.584 0.216 0.000 1.250 279 A CA 2.046 54.252 52.037 0.282 0.000 0.726 279 A CB -1.144 18.089 19.000 0.389 0.000 0.837 279 A HN 0.566 nan 8.150 nan 0.000 0.481 280 N N 1.061 120.014 118.700 0.421 0.000 2.926 280 N HA 0.057 4.798 4.740 0.001 0.000 0.284 280 N C -0.397 175.138 175.510 0.041 0.000 1.303 280 N CA 0.269 53.480 53.050 0.269 0.000 1.062 280 N CB -0.364 38.383 38.487 0.433 0.000 1.389 280 N HN 0.436 nan 8.380 nan 0.000 0.538 281 N N -0.523 118.150 118.700 -0.044 0.000 2.184 281 N HA 0.104 4.845 4.740 0.001 0.000 0.234 281 N C 0.953 176.433 175.510 -0.050 0.000 1.282 281 N CA -0.048 52.942 53.050 -0.100 0.000 0.877 281 N CB 0.616 38.980 38.487 -0.205 0.000 1.184 281 N HN 0.130 nan 8.380 nan 0.000 0.510 282 R N 1.106 121.596 120.500 -0.017 0.000 2.096 282 R HA -0.019 4.322 4.340 0.001 0.000 0.235 282 R C 2.221 178.511 176.300 -0.017 0.000 1.127 282 R CA 1.852 57.943 56.100 -0.014 0.000 0.968 282 R CB -0.827 29.473 30.300 -0.000 0.000 0.861 282 R HN 0.376 nan 8.270 nan 0.000 0.440 283 E N 2.438 122.632 120.200 -0.011 0.000 2.106 283 E HA -0.071 4.280 4.350 0.001 0.000 0.192 283 E C 0.512 177.103 176.600 -0.015 0.000 0.984 283 E CA 1.068 57.463 56.400 -0.009 0.000 0.806 283 E CB -0.415 29.285 29.700 -0.001 0.000 0.750 283 E HN 0.441 nan 8.360 nan 0.000 0.458 284 K N 0.342 120.728 120.400 -0.024 0.000 2.258 284 K HA 0.383 4.704 4.320 0.001 0.000 0.264 284 K C 0.043 176.624 176.600 -0.032 0.000 1.007 284 K CA -0.364 55.906 56.287 -0.028 0.000 0.941 284 K CB 0.785 33.260 32.500 -0.042 0.000 0.966 284 K HN 0.140 nan 8.250 nan 0.000 0.480 285 R N -0.419 120.066 120.500 -0.025 0.000 2.885 285 R HA 0.396 4.737 4.340 0.001 0.000 0.260 285 R C 0.532 176.812 176.300 -0.034 0.000 1.107 285 R CA -0.479 55.600 56.100 -0.035 0.000 0.978 285 R CB 0.647 30.932 30.300 -0.024 0.000 1.227 285 R HN 0.866 nan 8.270 nan 0.000 0.473 286 G N 0.007 108.753 108.800 -0.091 0.000 2.162 286 G HA2 -0.262 3.698 3.960 0.001 0.000 0.260 286 G HA3 -0.262 3.698 3.960 0.001 0.000 0.260 286 G C -0.387 174.399 174.900 -0.190 0.000 0.976 286 G CA 0.447 45.438 45.100 -0.182 0.000 0.655 286 G HN 0.338 nan 8.290 nan 0.000 0.533 287 L N 1.490 122.639 121.223 -0.122 0.000 2.305 287 L HA 0.774 5.114 4.340 0.001 0.000 0.281 287 L C 0.768 177.585 176.870 -0.089 0.000 1.085 287 L CA -0.064 54.723 54.840 -0.088 0.000 0.813 287 L CB 1.004 43.028 42.059 -0.058 0.000 1.157 287 L HN 0.696 nan 8.230 nan 0.000 0.436 288 A N 6.998 129.779 122.820 -0.064 0.000 2.347 288 A HA 0.538 4.859 4.320 0.001 0.000 0.287 288 A C -0.392 177.211 177.584 0.031 0.000 1.199 288 A CA -0.364 51.655 52.037 -0.030 0.000 0.851 288 A CB -0.466 18.523 19.000 -0.019 0.000 1.118 288 A HN 0.752 nan 8.150 nan 0.000 0.525 289 L N 1.491 122.730 121.223 0.028 0.000 2.335 289 L HA 0.420 4.761 4.340 0.001 0.000 0.268 289 L C 0.721 177.638 176.870 0.077 0.000 1.016 289 L CA -0.896 53.980 54.840 0.059 0.000 0.805 289 L CB 1.237 43.316 42.059 0.034 0.000 1.311 289 L HN 0.808 nan 8.230 nan 0.000 0.456 290 D N -1.066 119.388 120.400 0.089 0.000 2.328 290 D HA 0.263 4.903 4.640 0.001 0.000 0.221 290 D C 0.362 176.704 176.300 0.070 0.000 1.072 290 D CA 0.104 54.158 54.000 0.090 0.000 0.850 290 D CB 0.708 41.566 40.800 0.096 0.000 0.922 290 D HN 0.608 nan 8.370 nan 0.000 0.516 291 G N -0.740 108.100 108.800 0.066 0.000 2.428 291 G HA2 0.261 4.221 3.960 0.001 0.000 0.304 291 G HA3 0.261 4.221 3.960 0.001 0.000 0.304 291 G C -1.287 173.664 174.900 0.085 0.000 1.303 291 G CA -1.048 44.101 45.100 0.082 0.000 0.825 291 G HN -0.052 nan 8.290 nan 0.000 0.484 292 K N 0.172 120.662 120.400 0.150 0.000 2.355 292 K HA 0.178 4.498 4.320 0.001 0.000 0.270 292 K C 1.094 177.698 176.600 0.006 0.000 1.003 292 K CA -0.574 55.747 56.287 0.056 0.000 0.957 292 K CB 1.770 34.267 32.500 -0.006 0.000 0.939 292 K HN 0.361 nan 8.250 nan 0.000 0.482 293 L N 3.616 124.809 121.223 -0.050 0.000 2.376 293 L HA -0.120 4.220 4.340 0.001 0.000 0.219 293 L C 1.860 178.683 176.870 -0.079 0.000 1.133 293 L CA 1.596 56.409 54.840 -0.045 0.000 0.816 293 L CB -0.297 41.733 42.059 -0.048 0.000 0.933 293 L HN 0.607 nan 8.230 nan 0.000 0.449 294 K N -2.060 118.231 120.400 -0.182 0.000 2.296 294 K HA -0.029 4.292 4.320 0.001 0.000 0.200 294 K C 0.254 176.715 176.600 -0.233 0.000 1.048 294 K CA 0.293 56.440 56.287 -0.233 0.000 0.966 294 K CB -0.454 31.858 32.500 -0.313 0.000 0.754 294 K HN 0.323 nan 8.250 nan 0.000 0.466 295 H N 1.618 120.681 119.070 -0.011 0.000 2.544 295 H HA 0.159 4.716 4.556 0.002 0.000 0.365 295 H C 0.763 176.084 175.328 -0.011 0.000 1.268 295 H CA -0.153 55.886 56.048 -0.015 0.000 1.400 295 H CB 1.227 30.975 29.762 -0.024 0.000 1.538 295 H HN 0.151 nan 8.280 nan 0.000 0.597 296 E N 0.198 120.477 120.200 0.131 0.000 2.057 296 E HA -0.107 4.244 4.350 0.001 0.000 0.190 296 E C 0.819 177.446 176.600 0.046 0.000 0.969 296 E CA 0.727 57.165 56.400 0.064 0.000 0.812 296 E CB 0.124 29.850 29.700 0.043 0.000 0.777 296 E HN 0.605 nan 8.360 nan 0.000 0.455 297 D N 0.993 121.408 120.400 0.025 0.000 2.379 297 D HA -0.058 4.583 4.640 0.001 0.000 0.243 297 D C 0.074 176.378 176.300 0.008 0.000 1.088 297 D CA 0.350 54.349 54.000 -0.003 0.000 0.925 297 D CB -0.570 40.200 40.800 -0.049 0.000 0.888 297 D HN -0.165 nan 8.370 nan 0.000 0.529 298 T N 1.005 115.583 114.554 0.039 0.000 2.907 298 T HA 0.305 4.655 4.350 0.001 0.000 0.298 298 T C 0.144 174.857 174.700 0.023 0.000 1.017 298 T CA -0.384 61.741 62.100 0.042 0.000 1.118 298 T CB 0.847 69.758 68.868 0.072 0.000 0.948 298 T HN 0.127 nan 8.240 nan 0.000 0.531 299 N N 0.792 119.498 118.700 0.010 0.000 2.902 299 N HA 0.441 5.182 4.740 0.001 0.000 0.268 299 N C -0.754 174.798 175.510 0.070 0.000 1.450 299 N CA -0.850 52.199 53.050 -0.002 0.000 0.819 299 N CB 0.929 39.304 38.487 -0.187 0.000 1.540 299 N HN 0.378 nan 8.380 nan 0.000 0.545 300 L N 1.232 122.546 121.223 0.153 0.000 2.485 300 L HA 0.216 4.557 4.340 0.001 0.000 0.275 300 L C 1.022 178.084 176.870 0.320 0.000 1.207 300 L CA -0.307 54.673 54.840 0.233 0.000 0.855 300 L CB 0.127 42.346 42.059 0.267 0.000 1.114 300 L HN 0.579 nan 8.230 nan 0.000 0.485 301 A N 2.795 125.786 122.820 0.284 0.000 2.511 301 A HA 0.295 4.615 4.320 0.001 0.000 0.242 301 A C 0.579 178.395 177.584 0.386 0.000 1.069 301 A CA -0.273 51.930 52.037 0.277 0.000 0.763 301 A CB 0.091 19.198 19.000 0.178 0.000 1.001 301 A HN 0.799 nan 8.150 nan 0.000 0.498 302 S N 2.623 118.537 115.700 0.357 0.000 2.584 302 S HA 0.323 4.793 4.470 0.001 0.000 0.270 302 S C 0.413 175.168 174.600 0.258 0.000 1.346 302 S CA -0.266 58.125 58.200 0.319 0.000 1.018 302 S CB 0.391 63.775 63.200 0.307 0.000 0.899 302 S HN 0.729 nan 8.310 nan 0.000 0.542 303 S N 1.662 117.490 115.700 0.213 0.000 2.549 303 S HA 0.187 4.658 4.470 0.001 0.000 0.283 303 S C 0.265 174.922 174.600 0.095 0.000 1.320 303 S CA -0.389 57.900 58.200 0.149 0.000 1.058 303 S CB 0.118 63.373 63.200 0.092 0.000 0.882 303 S HN 0.761 nan 8.310 nan 0.000 0.498 304 T N 5.020 119.614 114.554 0.066 0.000 2.752 304 T HA 0.135 4.486 4.350 0.001 0.000 0.295 304 T C 0.158 174.883 174.700 0.041 0.000 0.923 304 T CA -0.394 61.742 62.100 0.058 0.000 1.112 304 T CB -0.007 68.890 68.868 0.048 0.000 0.884 304 T HN 0.298 nan 8.240 nan 0.000 0.525 305 L N 5.276 126.527 121.223 0.046 0.000 2.454 305 L HA 0.202 4.543 4.340 0.001 0.000 0.284 305 L C 0.441 177.328 176.870 0.028 0.000 1.139 305 L CA 0.251 55.111 54.840 0.033 0.000 0.911 305 L CB -0.482 41.599 42.059 0.036 0.000 1.262 305 L HN 0.610 nan 8.230 nan 0.000 0.453 306 L N 5.197 126.431 121.223 0.019 0.000 2.462 306 L HA 0.129 4.469 4.340 0.001 0.000 0.283 306 L C 1.181 178.059 176.870 0.014 0.000 1.166 306 L CA -0.112 54.737 54.840 0.015 0.000 0.964 306 L CB -0.045 42.019 42.059 0.007 0.000 1.294 306 L HN 0.565 nan 8.230 nan 0.000 0.449 307 R N 1.124 121.634 120.500 0.017 0.000 2.919 307 R HA -0.016 4.325 4.340 0.001 0.000 0.284 307 R C 0.367 176.674 176.300 0.012 0.000 1.104 307 R CA -0.623 55.486 56.100 0.016 0.000 1.207 307 R CB 0.281 30.593 30.300 0.020 0.000 1.162 307 R HN 0.307 nan 8.270 nan 0.000 0.561 308 E N 0.959 121.166 120.200 0.012 0.000 2.562 308 E HA -0.037 4.314 4.350 0.001 0.000 0.241 308 E C 0.443 177.048 176.600 0.008 0.000 1.136 308 E CA 1.162 57.568 56.400 0.009 0.000 0.952 308 E CB -0.649 29.057 29.700 0.010 0.000 0.975 308 E HN 0.688 nan 8.360 nan 0.000 0.494 309 G N 3.274 112.077 108.800 0.005 0.000 2.269 309 G HA2 -0.308 3.652 3.960 0.001 0.000 0.277 309 G HA3 -0.308 3.652 3.960 0.001 0.000 0.277 309 G C 0.547 175.450 174.900 0.005 0.000 1.008 309 G CA 0.305 45.407 45.100 0.004 0.000 0.774 309 G HN 0.918 nan 8.290 nan 0.000 0.511 310 A N -0.452 122.373 122.820 0.007 0.000 2.475 310 A HA 0.445 4.766 4.320 0.001 0.000 0.239 310 A C 0.875 178.463 177.584 0.006 0.000 1.087 310 A CA 0.424 52.467 52.037 0.010 0.000 0.779 310 A CB 0.207 19.215 19.000 0.014 0.000 1.036 310 A HN 0.731 nan 8.150 nan 0.000 0.506 311 N N 0.154 118.858 118.700 0.007 0.000 2.406 311 N HA 0.009 4.749 4.740 0.001 0.000 0.265 311 N C 1.013 176.523 175.510 0.000 0.000 1.203 311 N CA 0.190 53.241 53.050 0.003 0.000 0.945 311 N CB 0.204 38.694 38.487 0.005 0.000 1.165 311 N HN 0.655 nan 8.380 nan 0.000 0.485 312 R N 2.637 123.133 120.500 -0.006 0.000 2.235 312 R HA -0.059 4.282 4.340 0.001 0.000 0.213 312 R C 1.174 177.461 176.300 -0.021 0.000 1.059 312 R CA 0.974 57.069 56.100 -0.009 0.000 0.997 312 R CB 0.266 30.559 30.300 -0.011 0.000 0.884 312 R HN 0.648 nan 8.270 nan 0.000 0.462 313 E N 0.627 120.809 120.200 -0.029 0.000 2.076 313 E HA -0.111 4.239 4.350 0.001 0.000 0.190 313 E C 1.714 178.275 176.600 -0.066 0.000 0.979 313 E CA 1.063 57.432 56.400 -0.052 0.000 0.807 313 E CB 0.016 29.690 29.700 -0.043 0.000 0.761 313 E HN 0.519 nan 8.360 nan 0.000 0.454 314 I N -1.312 119.239 120.570 -0.032 0.000 3.646 314 I HA 0.036 4.207 4.170 0.001 0.000 0.301 314 I C 1.163 177.276 176.117 -0.006 0.000 1.276 314 I CA 0.357 61.645 61.300 -0.021 0.000 1.254 314 I CB 0.012 38.017 38.000 0.009 0.000 1.020 314 I HN 0.039 nan 8.210 nan 0.000 0.473 315 L N 1.232 122.449 121.223 -0.009 0.000 2.567 315 L HA 0.331 4.671 4.340 0.001 0.000 0.225 315 L C 1.975 178.868 176.870 0.039 0.000 1.119 315 L CA 0.673 55.530 54.840 0.028 0.000 0.871 315 L CB -0.445 41.634 42.059 0.033 0.000 1.036 315 L HN 0.611 nan 8.230 nan 0.000 0.459 316 G N 1.489 110.249 108.800 -0.067 0.000 4.430 316 G HA2 -0.357 3.604 3.960 0.001 0.000 0.332 316 G HA3 -0.357 3.604 3.960 0.001 0.000 0.332 316 G C 0.340 175.267 174.900 0.045 0.000 1.338 316 G CA 0.347 45.354 45.100 -0.155 0.000 1.024 316 G HN 0.203 nan 8.290 nan 0.000 0.750 317 I N 2.343 123.026 120.570 0.188 0.000 2.354 317 I HA 0.422 4.593 4.170 0.001 0.000 0.292 317 I C -0.262 175.918 176.117 0.105 0.000 0.989 317 I CA -0.866 60.536 61.300 0.170 0.000 1.188 317 I CB 1.659 39.779 38.000 0.200 0.000 1.342 317 I HN 0.134 nan 8.210 nan 0.000 0.457 318 I N 7.445 128.062 120.570 0.078 0.000 2.328 318 I HA 0.301 4.472 4.170 0.001 0.000 0.287 318 I C 0.122 176.258 176.117 0.031 0.000 1.012 318 I CA -0.516 60.814 61.300 0.049 0.000 1.195 318 I CB 1.100 39.118 38.000 0.031 0.000 1.350 318 I HN 0.157 nan 8.210 nan 0.000 0.464 319 V N 5.990 125.913 119.914 0.014 0.000 2.617 319 V HA 0.719 4.839 4.120 0.001 0.000 0.298 319 V C 0.394 176.425 176.094 -0.105 0.000 1.048 319 V CA -0.252 62.013 62.300 -0.059 0.000 0.964 319 V CB 1.808 33.610 31.823 -0.034 0.000 1.004 319 V HN 0.961 nan 8.190 nan 0.000 0.466 320 S N 2.991 118.537 115.700 -0.257 0.000 2.588 320 S HA 0.800 5.271 4.470 0.001 0.000 0.269 320 S C -1.702 172.622 174.600 -0.461 0.000 1.157 320 S CA -0.798 57.272 58.200 -0.217 0.000 0.824 320 S CB 1.589 64.750 63.200 -0.065 0.000 1.126 320 S HN 0.441 nan 8.310 nan 0.000 0.464 321 Y N -0.173 120.038 120.300 -0.149 0.000 2.553 321 Y HA 0.741 5.292 4.550 0.001 0.000 0.347 321 Y C -0.302 175.511 175.900 -0.144 0.000 1.019 321 Y CA -0.769 57.188 58.100 -0.238 0.000 1.032 321 Y CB 2.509 40.533 38.460 -0.728 0.000 1.284 321 Y HN 0.744 nan 8.280 nan 0.000 0.466 322 K N 1.628 122.209 120.400 0.302 0.000 2.565 322 K HA 0.507 4.828 4.320 0.001 0.000 0.251 322 K C -1.670 175.165 176.600 0.392 0.000 0.956 322 K CA -0.739 55.763 56.287 0.357 0.000 0.809 322 K CB 2.752 35.441 32.500 0.316 0.000 1.267 322 K HN 0.330 nan 8.250 nan 0.000 0.438 323 V N 2.643 122.784 119.914 0.378 0.000 2.775 323 V HA 0.271 4.392 4.120 0.001 0.000 0.299 323 V C 0.011 176.189 176.094 0.140 0.000 1.062 323 V CA -0.148 62.275 62.300 0.205 0.000 1.063 323 V CB 1.156 33.033 31.823 0.089 0.000 0.994 323 V HN 0.651 nan 8.190 nan 0.000 0.483 324 K N 2.930 123.381 120.400 0.086 0.000 2.541 324 K HA 0.580 4.900 4.320 0.001 0.000 0.250 324 K C -1.836 174.768 176.600 0.006 0.000 0.950 324 K CA -0.535 55.786 56.287 0.057 0.000 0.805 324 K CB 2.040 34.580 32.500 0.068 0.000 1.166 324 K HN 0.460 nan 8.250 nan 0.000 0.430 325 V N 4.896 124.807 119.914 -0.005 0.000 2.311 325 V HA 0.277 4.397 4.120 0.001 0.000 0.275 325 V C -0.222 175.843 176.094 -0.048 0.000 1.022 325 V CA -0.707 61.565 62.300 -0.047 0.000 0.830 325 V CB 0.924 32.728 31.823 -0.031 0.000 1.012 325 V HN 0.662 nan 8.190 nan 0.000 0.452 326 K N 5.654 126.015 120.400 -0.066 0.000 2.213 326 K HA 0.600 4.921 4.320 0.001 0.000 0.270 326 K C -1.022 175.532 176.600 -0.078 0.000 1.002 326 K CA -0.620 55.633 56.287 -0.057 0.000 0.868 326 K CB 1.049 33.523 32.500 -0.042 0.000 1.093 326 K HN 0.623 nan 8.250 nan 0.000 0.454 327 L N 5.270 126.451 121.223 -0.070 0.000 2.255 327 L HA 0.279 4.619 4.340 0.001 0.000 0.289 327 L C -0.540 176.290 176.870 -0.067 0.000 1.046 327 L CA -1.132 53.659 54.840 -0.082 0.000 0.816 327 L CB 1.527 43.536 42.059 -0.084 0.000 1.197 327 L HN 0.396 nan 8.230 nan 0.000 0.427 328 V N 5.160 125.034 119.914 -0.068 0.000 2.387 328 V HA 0.097 4.218 4.120 0.001 0.000 0.260 328 V C 0.505 176.568 176.094 -0.052 0.000 1.054 328 V CA -0.318 61.951 62.300 -0.051 0.000 0.967 328 V CB 1.019 32.815 31.823 -0.045 0.000 1.036 328 V HN 0.389 nan 8.190 nan 0.000 0.481 329 V N 5.275 125.163 119.914 -0.043 0.000 2.607 329 V HA 0.332 4.453 4.120 0.001 0.000 0.289 329 V C 0.871 176.948 176.094 -0.028 0.000 1.053 329 V CA -0.257 62.020 62.300 -0.039 0.000 0.996 329 V CB 1.827 33.629 31.823 -0.034 0.000 0.995 329 V HN 1.012 nan 8.190 nan 0.000 0.476 330 S N 4.347 120.031 115.700 -0.026 0.000 2.634 330 S HA 0.508 4.978 4.470 0.001 0.000 0.254 330 S C 0.772 175.365 174.600 -0.012 0.000 1.299 330 S CA 0.112 58.302 58.200 -0.018 0.000 0.974 330 S CB 0.260 63.450 63.200 -0.017 0.000 1.001 330 S HN 1.172 nan 8.310 nan 0.000 0.584 340 S N 0.880 116.576 115.700 -0.008 0.000 2.454 340 S HA 0.937 5.407 4.470 0.001 0.000 0.306 340 S C 0.420 175.013 174.600 -0.011 0.000 1.100 340 S CA 0.216 58.409 58.200 -0.012 0.000 1.087 340 S CB 0.910 64.101 63.200 -0.015 0.000 1.019 340 S HN 2.215 nan 8.310 nan 0.000 0.480 341 S N 1.247 116.939 115.700 -0.012 0.000 2.681 341 S HA 0.797 5.267 4.470 0.001 0.000 0.270 341 S C -0.458 174.132 174.600 -0.018 0.000 1.209 341 S CA -0.557 57.636 58.200 -0.011 0.000 0.988 341 S CB 0.435 63.630 63.200 -0.008 0.000 1.006 341 S HN 0.640 nan 8.310 nan 0.000 0.558 342 D N -0.079 120.311 120.400 -0.017 0.000 2.879 342 D HA 0.630 5.271 4.640 0.001 0.000 0.236 342 D C -1.459 174.827 176.300 -0.024 0.000 1.171 342 D CA -0.110 53.877 54.000 -0.022 0.000 0.868 342 D CB 1.916 42.706 40.800 -0.017 0.000 1.598 342 D HN 0.236 nan 8.370 nan 0.000 0.497 343 V N 0.896 120.789 119.914 -0.034 0.000 2.612 343 V HA 0.898 5.019 4.120 0.001 0.000 0.301 343 V C -0.464 175.605 176.094 -0.042 0.000 1.059 343 V CA -0.518 61.758 62.300 -0.040 0.000 0.886 343 V CB 1.521 33.311 31.823 -0.054 0.000 1.007 343 V HN 0.788 nan 8.190 nan 0.000 0.426 344 A N 4.117 126.917 122.820 -0.034 0.000 2.588 344 A HA 1.045 5.366 4.320 0.001 0.000 0.290 344 A C -1.012 176.560 177.584 -0.019 0.000 1.136 344 A CA -0.285 51.737 52.037 -0.026 0.000 0.681 344 A CB 2.292 21.283 19.000 -0.015 0.000 1.282 344 A HN 1.756 nan 8.150 nan 0.000 0.421 345 V N -2.965 116.947 119.914 -0.004 0.000 3.206 345 V HA 0.873 4.993 4.120 0.001 0.000 0.305 345 V C -1.053 175.061 176.094 0.033 0.000 1.257 345 V CA -0.807 61.498 62.300 0.008 0.000 1.057 345 V CB 1.804 33.630 31.823 0.005 0.000 1.075 345 V HN 0.898 nan 8.190 nan 0.000 0.443 346 E N 1.285 121.513 120.200 0.046 0.000 2.265 346 E HA 0.579 4.929 4.350 0.001 0.000 0.262 346 E C -1.652 175.005 176.600 0.095 0.000 0.889 346 E CA -0.521 55.927 56.400 0.079 0.000 0.789 346 E CB 2.244 31.990 29.700 0.077 0.000 1.221 346 E HN 0.654 nan 8.360 nan 0.000 0.414 347 L N 5.053 126.354 121.223 0.131 0.000 2.255 347 L HA 0.411 4.752 4.340 0.001 0.000 0.289 347 L C -2.317 174.701 176.870 0.246 0.000 1.046 347 L CA -2.011 52.924 54.840 0.158 0.000 0.816 347 L CB 0.409 42.555 42.059 0.145 0.000 1.197 347 L HN 0.197 nan 8.230 nan 0.000 0.427 348 P HA 0.286 nan 4.420 nan 0.000 0.275 348 P C -1.026 176.469 177.300 0.325 0.000 1.228 348 P CA -0.084 63.135 63.100 0.198 0.000 0.786 348 P CB 0.610 32.369 31.700 0.099 0.000 0.927 349 F N -1.926 118.108 119.950 0.139 0.000 2.703 349 F HA 0.547 5.074 4.527 0.001 0.000 0.308 349 F C -1.425 174.460 175.800 0.143 0.000 1.126 349 F CA -0.809 57.283 58.000 0.153 0.000 0.959 349 F CB 0.630 39.777 39.000 0.244 0.000 1.297 349 F HN -0.002 nan 8.300 nan 0.000 0.441 350 T N 3.904 118.546 114.554 0.146 0.000 2.767 350 T HA 0.422 4.772 4.350 0.001 0.000 0.288 350 T C -0.663 174.064 174.700 0.045 0.000 0.963 350 T CA -0.409 61.689 62.100 -0.003 0.000 1.019 350 T CB 1.127 69.986 68.868 -0.016 0.000 0.923 350 T HN 0.724 nan 8.240 nan 0.000 0.468 351 L N 5.459 126.634 121.223 -0.081 0.000 2.272 351 L HA 0.415 4.755 4.340 0.001 0.000 0.284 351 L C -0.344 176.442 176.870 -0.141 0.000 1.045 351 L CA -0.523 54.231 54.840 -0.143 0.000 0.842 351 L CB 0.334 42.151 42.059 -0.404 0.000 1.224 351 L HN 0.478 nan 8.230 nan 0.000 0.430 352 M N 2.014 121.510 119.600 -0.173 0.000 2.494 352 M HA 0.261 4.741 4.480 0.001 0.000 0.300 352 M C -0.326 176.137 176.300 0.271 0.000 1.189 352 M CA -0.631 54.682 55.300 0.021 0.000 0.982 352 M CB 1.161 33.715 32.600 -0.077 0.000 1.534 352 M HN 0.427 nan 8.290 nan 0.000 0.488 353 H N 0.968 120.321 119.070 0.472 0.000 2.652 353 H HA 0.277 4.834 4.556 0.001 0.000 0.349 353 H C -2.232 173.504 175.328 0.679 0.000 1.099 353 H CA -0.645 55.775 56.048 0.621 0.000 1.417 353 H CB 0.775 30.766 29.762 0.383 0.000 1.457 353 H HN 0.205 nan 8.280 nan 0.000 0.568 354 P HA -0.055 nan 4.420 nan 0.000 0.271 354 P C -0.824 176.465 177.300 -0.018 0.000 1.233 354 P CA -0.043 63.052 63.100 -0.009 0.000 0.795 354 P CB 0.484 32.116 31.700 -0.112 0.000 0.936 355 K N 1.993 122.265 120.400 -0.214 0.000 2.451 355 K HA 0.086 4.406 4.320 0.001 0.000 0.280 355 K C -2.083 174.362 176.600 -0.258 0.000 1.020 355 K CA -1.287 54.821 56.287 -0.299 0.000 1.008 355 K CB -0.646 31.752 32.500 -0.170 0.000 0.917 355 K HN 0.280 nan 8.250 nan 0.000 0.478 356 P HA -0.086 nan 4.420 nan 0.000 0.256 356 P C -1.240 175.999 177.300 -0.102 0.000 1.189 356 P CA 0.299 63.286 63.100 -0.189 0.000 0.808 356 P CB 0.077 31.663 31.700 -0.189 0.000 0.793 357 K N 3.783 124.146 120.400 -0.062 0.000 4.634 357 K HA -0.260 4.060 4.320 0.001 0.000 0.377 357 K C -0.131 176.443 176.600 -0.043 0.000 0.733 357 K CA 0.543 56.804 56.287 -0.043 0.000 0.858 357 K CB -1.261 31.218 32.500 -0.035 0.000 2.004 357 K HN 0.532 nan 8.250 nan 0.000 0.310 358 E N 2.250 122.425 120.200 -0.041 0.000 2.194 358 E HA -0.281 4.069 4.350 0.001 0.000 0.206 358 E C -0.966 175.612 176.600 -0.037 0.000 1.712 358 E CA 1.322 57.697 56.400 -0.043 0.000 0.709 358 E CB -0.883 28.781 29.700 -0.059 0.000 0.986 358 E HN 0.602 nan 8.360 nan 0.000 0.310 359 E N -1.443 118.741 120.200 -0.026 0.000 7.473 359 E HA -0.155 4.195 4.350 0.001 0.000 0.374 359 E C -2.227 174.367 176.600 -0.010 0.000 0.644 359 E CA 0.044 56.433 56.400 -0.018 0.000 1.131 359 E CB -0.505 29.182 29.700 -0.021 0.000 0.938 359 E HN 0.245 nan 8.360 nan 0.000 0.266 380 D N -0.405 119.991 120.400 -0.006 0.000 4.751 380 D HA 0.441 5.082 4.640 0.001 0.000 0.300 380 D C -0.181 176.114 176.300 -0.008 0.000 1.775 380 D CA 0.588 54.584 54.000 -0.007 0.000 0.996 380 D CB 0.928 41.724 40.800 -0.008 0.000 1.564 380 D HN 0.628 nan 8.370 nan 0.000 0.681 381 T N -1.802 112.746 114.554 -0.010 0.000 2.544 381 T HA 0.531 4.881 4.350 0.001 0.000 0.244 381 T C -1.113 173.577 174.700 -0.015 0.000 0.829 381 T CA -0.417 61.675 62.100 -0.013 0.000 1.210 381 T CB 0.943 69.802 68.868 -0.015 0.000 1.487 381 T HN 0.349 nan 8.240 nan 0.000 0.488 382 N N 2.452 121.140 118.700 -0.019 0.000 4.102 382 N HA -0.051 4.689 4.740 0.001 0.000 0.315 382 N C -1.130 174.367 175.510 -0.022 0.000 2.203 382 N CA 1.220 54.257 53.050 -0.022 0.000 2.949 382 N CB -0.669 37.806 38.487 -0.020 0.000 0.308 382 N HN 1.123 nan 8.380 nan 0.000 0.727 383 D N -0.517 119.867 120.400 -0.027 0.000 2.811 383 D HA 0.019 4.659 4.640 0.001 0.000 0.370 383 D C -0.863 175.418 176.300 -0.032 0.000 1.412 383 D CA 0.512 54.496 54.000 -0.026 0.000 0.964 383 D CB -0.740 40.047 40.800 -0.022 0.000 1.637 383 D HN 0.710 nan 8.370 nan 0.000 0.377 384 D N 1.197 121.574 120.400 -0.038 0.000 4.812 384 D HA -0.116 4.525 4.640 0.001 0.000 0.234 384 D C -0.791 175.475 176.300 -0.058 0.000 1.107 384 D CA 1.684 55.656 54.000 -0.047 0.000 1.299 384 D CB -0.463 40.313 40.800 -0.040 0.000 0.750 384 D HN 0.512 nan 8.370 nan 0.000 0.391 385 D N 1.265 121.618 120.400 -0.078 0.000 3.213 385 D HA 0.560 5.200 4.640 0.001 0.000 0.357 385 D C -0.695 175.512 176.300 -0.155 0.000 1.446 385 D CA -0.679 53.258 54.000 -0.106 0.000 0.893 385 D CB 0.500 41.243 40.800 -0.095 0.000 1.466 385 D HN 0.555 nan 8.370 nan 0.000 0.541 386 I N 0.934 121.362 120.570 -0.237 0.000 2.563 386 I HA 0.350 4.520 4.170 0.001 0.000 0.285 386 I C -1.386 174.428 176.117 -0.506 0.000 1.123 386 I CA -0.770 60.324 61.300 -0.344 0.000 1.059 386 I CB 1.500 39.271 38.000 -0.381 0.000 1.229 386 I HN 0.322 nan 8.210 nan 0.000 0.442 387 V N 8.027 127.728 119.914 -0.355 0.000 2.479 387 V HA 0.171 4.291 4.120 0.001 0.000 0.281 387 V C 0.131 176.031 176.094 -0.322 0.000 1.031 387 V CA 0.254 62.386 62.300 -0.281 0.000 1.038 387 V CB 0.146 31.878 31.823 -0.152 0.000 0.981 387 V HN 0.418 nan 8.190 nan 0.000 0.478 388 F N 3.005 122.937 119.950 -0.029 0.000 2.368 388 F HA 0.624 5.151 4.527 0.001 0.000 0.315 388 F C 0.545 176.339 175.800 -0.010 0.000 1.145 388 F CA -0.589 57.410 58.000 -0.001 0.000 1.095 388 F CB 0.816 39.864 39.000 0.080 0.000 1.286 388 F HN 0.564 nan 8.300 nan 0.000 0.530 389 E N 0.271 120.626 120.200 0.258 0.000 2.388 389 E HA 0.132 4.483 4.350 0.001 0.000 0.282 389 E C -1.988 174.775 176.600 0.272 0.000 1.026 389 E CA -0.843 55.670 56.400 0.187 0.000 0.820 389 E CB 1.373 31.129 29.700 0.092 0.000 1.226 389 E HN 0.436 nan 8.360 nan 0.000 0.432 390 D N 2.753 123.292 120.400 0.230 0.000 2.443 390 D HA 0.012 4.653 4.640 0.001 0.000 0.239 390 D C 0.611 177.102 176.300 0.319 0.000 1.136 390 D CA 0.278 54.420 54.000 0.236 0.000 0.879 390 D CB 0.469 41.365 40.800 0.159 0.000 1.195 390 D HN 0.400 nan 8.370 nan 0.000 0.443 391 F N 2.221 122.272 119.950 0.168 0.000 2.186 391 F HA -0.016 4.511 4.527 0.000 0.000 0.299 391 F C 1.175 176.963 175.800 -0.020 0.000 1.090 391 F CA 0.611 58.672 58.000 0.101 0.000 1.307 391 F CB 0.095 39.134 39.000 0.065 0.000 1.019 391 F HN 0.363 nan 8.300 nan 0.000 0.489 392 A N 2.434 125.366 122.820 0.187 0.000 2.520 392 A HA 0.249 4.570 4.320 0.001 0.000 0.245 392 A C 0.185 177.740 177.584 -0.049 0.000 1.072 392 A CA -0.382 51.704 52.037 0.082 0.000 0.761 392 A CB -0.102 18.978 19.000 0.133 0.000 1.004 392 A HN 0.542 nan 8.150 nan 0.000 0.499 393 R N 1.874 122.286 120.500 -0.145 0.000 2.596 393 R HA 0.736 5.077 4.340 0.001 0.000 0.267 393 R C -0.606 175.744 176.300 0.084 0.000 1.026 393 R CA -0.654 55.372 56.100 -0.124 0.000 1.087 393 R CB 0.778 30.896 30.300 -0.302 0.000 1.132 393 R HN 0.908 nan 8.270 nan 0.000 0.531 394 Q N -0.244 119.620 119.800 0.106 0.000 2.903 394 Q HA 0.265 4.605 4.340 0.001 0.000 0.277 394 Q C -1.135 174.911 176.000 0.077 0.000 0.933 394 Q CA -1.072 54.815 55.803 0.141 0.000 0.822 394 Q CB 1.359 30.157 28.738 0.100 0.000 1.693 394 Q HN 0.799 nan 8.270 nan 0.000 0.447 395 R N 1.318 121.854 120.500 0.059 0.000 2.470 395 R HA 0.249 4.589 4.340 0.001 0.000 0.312 395 R C -0.172 176.137 176.300 0.015 0.000 0.760 395 R CA 0.795 56.921 56.100 0.043 0.000 0.970 395 R CB 0.011 30.329 30.300 0.031 0.000 1.480 395 R HN 0.887 nan 8.270 nan 0.000 0.586 396 L N -0.710 120.527 121.223 0.024 0.000 3.271 396 L HA -0.505 3.835 4.340 0.001 0.000 0.385 396 L C 0.840 177.719 176.870 0.015 0.000 0.696 396 L CA 2.101 56.951 54.840 0.017 0.000 3.118 396 L CB -1.177 40.884 42.059 0.004 0.000 0.639 396 L HN 0.381 nan 8.230 nan 0.000 0.752 397 K N -1.579 118.829 120.400 0.012 0.000 3.695 397 K HA -0.171 4.150 4.320 0.001 0.000 0.416 397 K C 0.592 177.197 176.600 0.009 0.000 0.459 397 K CA 1.512 57.806 56.287 0.012 0.000 1.825 397 K CB -1.473 31.036 32.500 0.015 0.000 0.891 397 K HN 0.838 nan 8.250 nan 0.000 0.469 398 G N -0.803 108.002 108.800 0.009 0.000 2.341 398 G HA2 0.586 4.546 3.960 0.001 0.000 0.299 398 G HA3 0.586 4.546 3.960 0.001 0.000 0.299 398 G C -1.694 173.211 174.900 0.009 0.000 1.274 398 G CA -0.505 44.599 45.100 0.007 0.000 0.853 398 G HN -0.064 nan 8.290 nan 0.000 0.493 399 M N -0.277 119.328 119.600 0.009 0.000 2.704 399 M HA 0.483 4.964 4.480 0.001 0.000 0.284 399 M C 0.025 176.329 176.300 0.006 0.000 1.275 399 M CA -0.649 54.656 55.300 0.007 0.000 0.811 399 M CB 1.839 34.444 32.600 0.008 0.000 1.741 399 M HN 0.604 nan 8.290 nan 0.000 0.458 400 K N 0.000 120.403 120.400 0.005 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.290 56.287 0.004 0.000 0.838 400 K CB 0.000 32.502 32.500 0.004 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543