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 3byd_1_A DATA FIRST_RESID 31 DATA SEQUENCE DAIQQKLADL EKRSGGRLGV ALINTADDSQ TLYRGDERFA MCSTGKVMAA DATA SEQUENCE AAVLKQSESN PEVVNKRLEI KKSDLVVWSP ITEKHLQSGM TLAELSAAAL DATA SEQUENCE QYSDNTAMNK MISYLGGPEK VTAFAQSIGD VTFRLDRTEP ALNSAIPGDK DATA SEQUENCE RDTTTPLAMA ESLRKLTLGN ALGEQQRAQL VTWLKGNTTG GQSIRAGLPA DATA SEQUENCE SWAVGDKTGA GDYGTTNDIA VIWPENHAPL VLVTYFTQPQ QDAKSRKEVL DATA SEQUENCE AAAAKIVTEG L 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.313 176.300 0.022 0.000 2.045 31 D CA 0.000 54.014 54.000 0.023 0.000 0.868 31 D CB 0.000 40.815 40.800 0.024 0.000 0.688 32 A N 1.495 124.322 122.820 0.012 0.000 1.972 32 A HA -0.064 4.255 4.320 -0.000 0.000 0.219 32 A C 2.256 179.840 177.584 0.001 0.000 1.169 32 A CA 1.203 53.243 52.037 0.005 0.000 0.635 32 A CB -0.437 18.562 19.000 -0.001 0.000 0.810 32 A HN 0.594 nan 8.150 nan 0.000 0.446 33 I N -0.648 119.925 120.570 0.004 0.000 2.179 33 I HA -0.264 3.905 4.170 -0.000 0.000 0.242 33 I C 2.693 178.813 176.117 0.006 0.000 1.088 33 I CA 1.150 62.449 61.300 -0.002 0.000 1.357 33 I CB -0.323 37.681 38.000 0.005 0.000 1.051 33 I HN 0.321 nan 8.210 nan 0.000 0.409 34 Q N 0.175 120.003 119.800 0.045 0.000 2.096 34 Q HA -0.285 4.054 4.340 -0.000 0.000 0.204 34 Q C 2.120 178.168 176.000 0.081 0.000 0.982 34 Q CA 1.697 57.563 55.803 0.105 0.000 0.850 34 Q CB -0.396 28.416 28.738 0.122 0.000 0.901 34 Q HN 0.473 nan 8.270 nan 0.000 0.422 35 Q N 0.944 120.770 119.800 0.043 0.000 2.083 35 Q HA -0.070 4.270 4.340 -0.000 0.000 0.198 35 Q C 1.717 177.708 176.000 -0.014 0.000 0.969 35 Q CA 1.490 57.309 55.803 0.028 0.000 0.838 35 Q CB 0.077 28.829 28.738 0.022 0.000 0.900 35 Q HN 0.224 nan 8.270 nan 0.000 0.436 36 K N -0.447 119.932 120.400 -0.036 0.000 2.147 36 K HA -0.070 4.249 4.320 -0.000 0.000 0.205 36 K C 1.950 178.476 176.600 -0.123 0.000 1.049 36 K CA 1.170 57.419 56.287 -0.063 0.000 0.936 36 K CB -0.068 32.398 32.500 -0.056 0.000 0.722 36 K HN 0.230 nan 8.250 nan 0.000 0.446 37 L N 0.041 121.148 121.223 -0.193 0.000 2.109 37 L HA -0.089 4.250 4.340 -0.000 0.000 0.207 37 L C 2.498 179.065 176.870 -0.506 0.000 1.086 37 L CA 0.815 55.411 54.840 -0.407 0.000 0.760 37 L CB -0.444 41.257 42.059 -0.597 0.000 0.910 37 L HN 0.163 nan 8.230 nan 0.000 0.437 38 A N 0.023 122.659 122.820 -0.306 0.000 1.933 38 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 38 A C 1.859 179.431 177.584 -0.020 0.000 1.175 38 A CA 1.990 53.998 52.037 -0.047 0.000 0.628 38 A CB -0.446 18.641 19.000 0.145 0.000 0.814 38 A HN 0.331 nan 8.150 nan 0.000 0.444 39 D N -0.543 119.832 120.400 -0.043 0.000 2.123 39 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 39 D C 1.826 178.103 176.300 -0.038 0.000 0.976 39 D CA 1.036 55.022 54.000 -0.024 0.000 0.831 39 D CB -0.421 40.364 40.800 -0.025 0.000 0.974 39 D HN 0.327 nan 8.370 nan 0.000 0.469 40 L N 1.338 122.512 121.223 -0.082 0.000 2.012 40 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 40 L C 2.039 178.876 176.870 -0.056 0.000 1.073 40 L CA 1.890 56.674 54.840 -0.094 0.000 0.748 40 L CB -0.641 41.330 42.059 -0.145 0.000 0.891 40 L HN 0.018 nan 8.230 nan 0.000 0.431 41 E N -0.480 119.698 120.200 -0.037 0.000 2.058 41 E HA -0.324 4.026 4.350 -0.000 0.000 0.194 41 E C 2.304 178.983 176.600 0.131 0.000 0.997 41 E CA 1.766 58.226 56.400 0.101 0.000 0.801 41 E CB -0.187 29.598 29.700 0.142 0.000 0.746 41 E HN 0.542 nan 8.360 nan 0.000 0.450 42 K N 0.165 120.615 120.400 0.083 0.000 2.057 42 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 42 K C 2.492 179.133 176.600 0.070 0.000 1.049 42 K CA 1.298 57.634 56.287 0.081 0.000 0.931 42 K CB -0.076 32.460 32.500 0.060 0.000 0.714 42 K HN -0.099 nan 8.250 nan 0.000 0.440 43 R N 0.454 120.979 120.500 0.042 0.000 2.091 43 R HA -0.089 4.250 4.340 -0.000 0.000 0.238 43 R C 2.374 178.703 176.300 0.049 0.000 1.136 43 R CA 2.196 58.313 56.100 0.029 0.000 0.959 43 R CB -1.103 29.196 30.300 -0.002 0.000 0.856 43 R HN 0.674 nan 8.270 nan 0.000 0.437 44 S N -1.407 114.334 115.700 0.068 0.000 2.481 44 S HA 0.146 4.615 4.470 -0.000 0.000 0.231 44 S C 1.658 176.409 174.600 0.252 0.000 0.996 44 S CA 1.019 59.290 58.200 0.117 0.000 0.942 44 S CB -0.049 63.174 63.200 0.038 0.000 0.768 44 S HN 1.224 nan 8.310 nan 0.000 0.520 45 G N 0.033 108.955 108.800 0.204 0.000 2.160 45 G HA2 0.015 3.974 3.960 -0.000 0.000 0.251 45 G HA3 0.015 3.974 3.960 -0.000 0.000 0.251 45 G C 0.365 175.369 174.900 0.172 0.000 1.008 45 G CA 0.173 45.372 45.100 0.165 0.000 0.724 45 G HN 1.208 nan 8.290 nan 0.000 0.514 46 G N -1.296 107.659 108.800 0.258 0.000 3.183 46 G HA2 0.740 4.700 3.960 -0.000 0.000 0.247 46 G HA3 0.740 4.700 3.960 -0.000 0.000 0.247 46 G C -0.600 174.367 174.900 0.110 0.000 1.211 46 G CA -0.265 44.853 45.100 0.030 0.000 0.835 46 G HN 0.615 nan 8.290 nan 0.000 0.604 47 R N -0.397 120.091 120.500 -0.021 0.000 2.439 47 R HA 0.605 4.945 4.340 -0.000 0.000 0.310 47 R C -1.663 174.915 176.300 0.464 0.000 0.955 47 R CA -0.594 55.626 56.100 0.200 0.000 0.853 47 R CB 1.446 31.785 30.300 0.064 0.000 1.171 47 R HN 0.390 nan 8.270 nan 0.000 0.449 48 L N 3.213 124.792 121.223 0.593 0.000 2.317 48 L HA 0.758 5.098 4.340 -0.000 0.000 0.281 48 L C -0.713 176.485 176.870 0.548 0.000 1.024 48 L CA -0.056 55.125 54.840 0.568 0.000 0.810 48 L CB 2.088 44.358 42.059 0.352 0.000 1.240 48 L HN 0.733 nan 8.230 nan 0.000 0.427 49 G N 4.150 113.020 108.800 0.116 0.000 2.666 49 G HA2 0.640 4.600 3.960 -0.000 0.000 0.303 49 G HA3 0.640 4.600 3.960 -0.000 0.000 0.303 49 G C -1.937 172.888 174.900 -0.124 0.000 1.412 49 G CA -0.422 44.633 45.100 -0.076 0.000 0.979 49 G HN 0.552 nan 8.290 nan 0.000 0.507 50 V N 0.637 120.562 119.914 0.018 0.000 2.760 50 V HA 0.857 4.977 4.120 -0.000 0.000 0.309 50 V C -0.126 175.946 176.094 -0.037 0.000 1.077 50 V CA -0.830 61.446 62.300 -0.040 0.000 0.910 50 V CB 1.817 33.652 31.823 0.020 0.000 1.008 50 V HN 1.273 nan 8.190 nan 0.000 0.424 51 A N 4.367 127.128 122.820 -0.098 0.000 2.385 51 A HA 0.840 5.160 4.320 -0.000 0.000 0.290 51 A C -1.454 176.084 177.584 -0.078 0.000 1.094 51 A CA -0.415 51.579 52.037 -0.073 0.000 0.729 51 A CB 1.311 20.258 19.000 -0.088 0.000 1.194 51 A HN 0.928 nan 8.150 nan 0.000 0.442 52 L N 3.602 124.794 121.223 -0.051 0.000 2.322 52 L HA 0.775 5.115 4.340 -0.000 0.000 0.281 52 L C -1.065 175.769 176.870 -0.059 0.000 1.014 52 L CA -0.328 54.477 54.840 -0.057 0.000 0.815 52 L CB 1.003 43.039 42.059 -0.038 0.000 1.247 52 L HN 0.582 nan 8.230 nan 0.000 0.421 53 I N 4.800 125.322 120.570 -0.079 0.000 2.389 53 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 53 I C -0.496 175.561 176.117 -0.100 0.000 0.999 53 I CA -0.603 60.650 61.300 -0.079 0.000 1.129 53 I CB 1.568 39.520 38.000 -0.080 0.000 1.288 53 I HN 0.583 nan 8.210 nan 0.000 0.444 54 N N 4.264 122.912 118.700 -0.087 0.000 2.462 54 N HA 0.095 4.835 4.740 -0.000 0.000 0.242 54 N C 0.989 176.443 175.510 -0.093 0.000 1.010 54 N CA -0.229 52.760 53.050 -0.103 0.000 0.939 54 N CB 1.274 39.713 38.487 -0.081 0.000 1.127 54 N HN 0.708 nan 8.380 nan 0.000 0.509 55 T N 0.504 114.989 114.554 -0.115 0.000 3.113 55 T HA 0.015 4.365 4.350 -0.000 0.000 0.263 55 T C 1.623 176.283 174.700 -0.067 0.000 1.143 55 T CA 0.727 62.772 62.100 -0.091 0.000 1.090 55 T CB -0.029 68.774 68.868 -0.107 0.000 0.922 55 T HN 0.366 nan 8.240 nan 0.000 0.521 56 A N 2.839 125.620 122.820 -0.065 0.000 1.902 56 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 56 A C 1.938 179.505 177.584 -0.028 0.000 1.181 56 A CA 1.678 53.692 52.037 -0.037 0.000 0.623 56 A CB -0.359 18.626 19.000 -0.025 0.000 0.818 56 A HN 0.760 nan 8.150 nan 0.000 0.443 57 D N -4.044 116.337 120.400 -0.032 0.000 2.538 57 D HA 0.117 4.756 4.640 -0.000 0.000 0.241 57 D C -0.234 176.050 176.300 -0.027 0.000 1.297 57 D CA 0.463 54.448 54.000 -0.024 0.000 0.804 57 D CB -0.257 40.532 40.800 -0.018 0.000 1.122 57 D HN 0.223 nan 8.370 nan 0.000 0.519 58 D N 0.248 120.626 120.400 -0.037 0.000 3.079 58 D HA -0.178 4.462 4.640 -0.000 0.000 0.214 58 D C -0.098 176.183 176.300 -0.033 0.000 1.145 58 D CA 1.318 55.296 54.000 -0.037 0.000 0.958 58 D CB -1.931 38.851 40.800 -0.030 0.000 1.117 58 D HN 0.540 nan 8.370 nan 0.000 0.416 59 S N -0.307 115.374 115.700 -0.032 0.000 2.579 59 S HA 0.335 4.805 4.470 -0.000 0.000 0.275 59 S C 0.212 174.794 174.600 -0.030 0.000 1.345 59 S CA -0.163 58.022 58.200 -0.026 0.000 1.031 59 S CB 1.960 65.147 63.200 -0.022 0.000 0.892 59 S HN 0.202 nan 8.310 nan 0.000 0.529 60 Q N 0.532 120.319 119.800 -0.021 0.000 2.377 60 Q HA 0.544 4.884 4.340 -0.000 0.000 0.271 60 Q C -1.156 174.838 176.000 -0.009 0.000 1.077 60 Q CA -0.691 55.100 55.803 -0.021 0.000 0.820 60 Q CB 2.472 31.199 28.738 -0.018 0.000 1.347 60 Q HN 0.757 nan 8.270 nan 0.000 0.444 61 T N 2.596 117.146 114.554 -0.007 0.000 2.847 61 T HA 0.551 4.900 4.350 -0.000 0.000 0.291 61 T C -0.762 173.953 174.700 0.024 0.000 0.998 61 T CA -0.490 61.617 62.100 0.011 0.000 0.967 61 T CB 0.336 69.210 68.868 0.009 0.000 0.954 61 T HN 0.300 nan 8.240 nan 0.000 0.441 62 L N 3.126 124.377 121.223 0.047 0.000 2.354 62 L HA 0.693 5.032 4.340 -0.000 0.000 0.269 62 L C -1.308 175.647 176.870 0.141 0.000 1.005 62 L CA -1.276 53.602 54.840 0.062 0.000 0.819 62 L CB 2.045 44.120 42.059 0.028 0.000 1.311 62 L HN 0.621 nan 8.230 nan 0.000 0.423 63 Y N 1.795 122.103 120.300 0.013 0.000 2.361 63 Y HA 0.352 4.901 4.550 -0.001 0.000 0.328 63 Y C 0.050 175.998 175.900 0.081 0.000 1.044 63 Y CA -0.902 57.223 58.100 0.041 0.000 1.085 63 Y CB 1.297 39.779 38.460 0.037 0.000 1.194 63 Y HN 0.562 nan 8.280 nan 0.000 0.438 64 R N 2.976 123.277 120.500 -0.332 0.000 3.387 64 R HA -0.236 4.104 4.340 -0.000 0.000 0.254 64 R C 1.073 177.439 176.300 0.110 0.000 1.006 64 R CA 0.814 56.870 56.100 -0.074 0.000 0.677 64 R CB -1.512 28.841 30.300 0.088 0.000 1.063 64 R HN 0.988 nan 8.270 nan 0.000 0.453 65 G N -0.063 108.764 108.800 0.044 0.000 2.534 65 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 65 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 65 G C 0.737 175.681 174.900 0.074 0.000 1.128 65 G CA 0.561 45.696 45.100 0.057 0.000 0.784 65 G HN 0.298 nan 8.290 nan 0.000 0.542 66 D N 0.204 120.642 120.400 0.062 0.000 2.440 66 D HA 0.143 4.783 4.640 -0.000 0.000 0.216 66 D C 0.361 176.701 176.300 0.067 0.000 1.150 66 D CA -0.005 54.030 54.000 0.057 0.000 0.832 66 D CB 0.559 41.372 40.800 0.021 0.000 0.992 66 D HN 0.402 nan 8.370 nan 0.000 0.502 67 E N 0.783 121.054 120.200 0.118 0.000 2.231 67 E HA 0.342 4.692 4.350 -0.000 0.000 0.277 67 E C 0.185 176.862 176.600 0.129 0.000 0.999 67 E CA -0.583 55.853 56.400 0.060 0.000 0.827 67 E CB 1.940 31.633 29.700 -0.013 0.000 1.101 67 E HN -0.120 nan 8.360 nan 0.000 0.393 68 R N 1.705 122.195 120.500 -0.016 0.000 2.490 68 R HA 0.348 4.688 4.340 -0.000 0.000 0.280 68 R C -0.742 175.463 176.300 -0.157 0.000 1.077 68 R CA 0.224 56.335 56.100 0.018 0.000 1.065 68 R CB 0.431 30.706 30.300 -0.040 0.000 1.003 68 R HN 0.338 nan 8.270 nan 0.000 0.470 69 F N -0.091 119.864 119.950 0.008 0.000 2.588 69 F HA 0.384 4.910 4.527 -0.000 0.000 0.310 69 F C -0.004 175.686 175.800 -0.183 0.000 1.082 69 F CA -1.011 56.947 58.000 -0.070 0.000 0.929 69 F CB 1.675 40.667 39.000 -0.012 0.000 1.254 69 F HN 0.511 nan 8.300 nan 0.000 0.455 70 A N 3.944 126.739 122.820 -0.042 0.000 2.492 70 A HA 0.338 4.657 4.320 -0.000 0.000 0.254 70 A C 1.113 178.548 177.584 -0.249 0.000 1.091 70 A CA -0.306 51.656 52.037 -0.124 0.000 0.768 70 A CB 0.047 18.987 19.000 -0.100 0.000 1.028 70 A HN 0.967 nan 8.150 nan 0.000 0.498 71 M N 1.930 121.392 119.600 -0.230 0.000 2.254 71 M HA 0.073 4.553 4.480 -0.000 0.000 0.265 71 M C 1.109 177.307 176.300 -0.170 0.000 1.066 71 M CA 0.852 55.995 55.300 -0.263 0.000 1.123 71 M CB -1.292 31.257 32.600 -0.085 0.000 1.388 71 M HN 0.619 nan 8.290 nan 0.000 0.425 72 C N 0.343 119.580 119.300 -0.106 0.000 0.168 72 C HA -0.257 4.203 4.460 -0.000 0.000 0.017 72 C C 2.192 177.175 174.990 -0.012 0.000 0.171 72 C CA 0.894 59.881 59.018 -0.053 0.000 0.499 72 C CB -1.942 25.762 27.740 -0.060 0.000 3.212 72 C HN 0.741 nan 8.230 nan 0.000 1.118 73 S N 0.955 116.653 115.700 -0.004 0.000 2.547 73 S HA -0.089 4.380 4.470 -0.000 0.000 0.235 73 S C 1.666 176.304 174.600 0.062 0.000 0.980 73 S CA 1.585 59.800 58.200 0.026 0.000 0.941 73 S CB -0.470 62.732 63.200 0.004 0.000 0.763 73 S HN 0.984 nan 8.310 nan 0.000 0.532 74 T N -0.269 114.331 114.554 0.077 0.000 2.929 74 T HA -0.051 4.298 4.350 -0.000 0.000 0.271 74 T C 1.917 176.732 174.700 0.193 0.000 1.085 74 T CA 1.218 63.406 62.100 0.146 0.000 1.125 74 T CB -0.681 68.325 68.868 0.229 0.000 0.874 74 T HN 0.363 nan 8.240 nan 0.000 0.494 75 G N 1.403 110.313 108.800 0.183 0.000 2.470 75 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.220 75 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.220 75 G C 1.596 176.643 174.900 0.246 0.000 1.121 75 G CA 0.437 45.708 45.100 0.285 0.000 0.766 75 G HN 0.549 nan 8.290 nan 0.000 0.553 76 K N -0.054 120.438 120.400 0.154 0.000 2.209 76 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 76 K C 2.459 179.124 176.600 0.108 0.000 1.048 76 K CA 0.699 57.052 56.287 0.110 0.000 0.940 76 K CB -0.082 32.458 32.500 0.067 0.000 0.729 76 K HN 0.236 nan 8.250 nan 0.000 0.451 77 V N 1.066 121.061 119.914 0.134 0.000 2.343 77 V HA -0.265 3.854 4.120 -0.000 0.000 0.247 77 V C 2.234 178.401 176.094 0.122 0.000 1.051 77 V CA 1.655 64.035 62.300 0.134 0.000 1.036 77 V CB -0.311 31.599 31.823 0.144 0.000 0.654 77 V HN 0.336 nan 8.190 nan 0.000 0.451 78 M N 0.559 120.233 119.600 0.124 0.000 2.117 78 M HA -0.051 4.429 4.480 -0.000 0.000 0.262 78 M C 2.051 178.371 176.300 0.034 0.000 1.065 78 M CA 2.045 57.376 55.300 0.050 0.000 1.114 78 M CB -0.688 31.765 32.600 -0.245 0.000 1.361 78 M HN 0.272 nan 8.290 nan 0.000 0.408 79 A N -0.307 122.555 122.820 0.070 0.000 1.877 79 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 79 A C 2.366 179.936 177.584 -0.024 0.000 1.186 79 A CA 2.127 54.184 52.037 0.034 0.000 0.620 79 A CB -1.485 17.561 19.000 0.077 0.000 0.822 79 A HN 0.609 nan 8.150 nan 0.000 0.443 80 A N -0.216 122.612 122.820 0.013 0.000 1.902 80 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 80 A C 2.496 180.097 177.584 0.029 0.000 1.181 80 A CA 2.209 54.269 52.037 0.039 0.000 0.623 80 A CB -1.003 18.051 19.000 0.089 0.000 0.818 80 A HN 1.100 nan 8.150 nan 0.000 0.443 81 A N -0.285 122.519 122.820 -0.027 0.000 1.930 81 A HA 0.206 4.525 4.320 -0.000 0.000 0.217 81 A C 2.467 179.667 177.584 -0.641 0.000 1.175 81 A CA 1.898 53.858 52.037 -0.128 0.000 0.627 81 A CB -0.901 18.149 19.000 0.083 0.000 0.815 81 A HN 1.035 nan 8.150 nan 0.000 0.443 82 A N -0.510 121.753 122.820 -0.927 0.000 1.933 82 A HA 0.014 4.333 4.320 -0.000 0.000 0.218 82 A C 2.213 179.521 177.584 -0.460 0.000 1.175 82 A CA 1.741 53.059 52.037 -1.197 0.000 0.628 82 A CB -0.838 17.769 19.000 -0.655 0.000 0.814 82 A HN 0.360 nan 8.150 nan 0.000 0.444 83 V N 0.085 119.879 119.914 -0.200 0.000 2.295 83 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 83 V C 2.557 178.638 176.094 -0.023 0.000 1.049 83 V CA 1.907 64.193 62.300 -0.024 0.000 1.024 83 V CB -0.782 31.052 31.823 0.018 0.000 0.648 83 V HN 0.574 nan 8.190 nan 0.000 0.447 84 L N -0.047 121.159 121.223 -0.029 0.000 2.042 84 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 84 L C 2.632 179.484 176.870 -0.030 0.000 1.076 84 L CA 1.856 56.694 54.840 -0.003 0.000 0.749 84 L CB -0.569 41.498 42.059 0.013 0.000 0.893 84 L HN 0.314 nan 8.230 nan 0.000 0.432 85 K N 0.442 120.783 120.400 -0.098 0.000 2.026 85 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 85 K C 2.101 178.708 176.600 0.012 0.000 1.048 85 K CA 1.602 57.876 56.287 -0.021 0.000 0.929 85 K CB -0.336 32.167 32.500 0.005 0.000 0.713 85 K HN 0.208 nan 8.250 nan 0.000 0.439 86 Q N 0.079 119.877 119.800 -0.004 0.000 2.181 86 Q HA -0.149 4.191 4.340 -0.000 0.000 0.205 86 Q C 1.722 177.756 176.000 0.055 0.000 0.980 86 Q CA 1.961 57.793 55.803 0.048 0.000 0.862 86 Q CB -0.209 28.583 28.738 0.090 0.000 0.905 86 Q HN 0.530 nan 8.270 nan 0.000 0.429 87 S N -0.512 115.213 115.700 0.041 0.000 2.447 87 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 87 S C 1.370 175.985 174.600 0.024 0.000 1.006 87 S CA 1.030 59.250 58.200 0.033 0.000 0.957 87 S CB -0.173 63.041 63.200 0.022 0.000 0.773 87 S HN 0.429 nan 8.310 nan 0.000 0.507 88 E N 1.474 121.688 120.200 0.024 0.000 2.118 88 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 88 E C 2.122 178.736 176.600 0.023 0.000 0.992 88 E CA 1.564 57.977 56.400 0.021 0.000 0.804 88 E CB -0.159 29.558 29.700 0.028 0.000 0.741 88 E HN 0.869 nan 8.360 nan 0.000 0.458 89 S N -0.583 115.135 115.700 0.030 0.000 2.520 89 S HA 0.062 4.532 4.470 -0.000 0.000 0.219 89 S C 0.500 175.118 174.600 0.031 0.000 1.028 89 S CA -0.529 57.689 58.200 0.029 0.000 0.921 89 S CB 0.348 63.566 63.200 0.031 0.000 0.844 89 S HN -0.034 nan 8.310 nan 0.000 0.495 90 N N 2.761 121.484 118.700 0.038 0.000 2.476 90 N HA 0.416 5.156 4.740 -0.000 0.000 0.257 90 N C -2.416 173.117 175.510 0.039 0.000 0.970 90 N CA -2.102 50.975 53.050 0.045 0.000 0.938 90 N CB 2.077 40.605 38.487 0.069 0.000 1.144 90 N HN 0.012 nan 8.380 nan 0.000 0.500 91 P HA 0.068 nan 4.420 nan 0.000 0.245 91 P C -0.535 176.777 177.300 0.020 0.000 1.212 91 P CA 0.690 63.803 63.100 0.020 0.000 0.774 91 P CB 0.374 32.084 31.700 0.016 0.000 0.999 92 E N -0.154 120.065 120.200 0.032 0.000 2.947 92 E HA 0.206 4.555 4.350 -0.000 0.000 0.229 92 E C 0.391 177.005 176.600 0.024 0.000 1.158 92 E CA -0.284 56.133 56.400 0.028 0.000 1.441 92 E CB 0.738 30.463 29.700 0.041 0.000 1.414 92 E HN 0.030 nan 8.360 nan 0.000 0.432 93 V N -0.530 119.383 119.914 -0.002 0.000 3.444 93 V HA -0.092 4.028 4.120 -0.000 0.000 0.210 93 V C 2.007 178.041 176.094 -0.100 0.000 1.217 93 V CA 0.667 62.932 62.300 -0.058 0.000 1.302 93 V CB 0.108 31.942 31.823 0.018 0.000 1.341 93 V HN 0.358 nan 8.190 nan 0.000 0.522 94 V N -0.477 119.415 119.914 -0.036 0.000 2.490 94 V HA -0.081 4.039 4.120 -0.000 0.000 0.250 94 V C 1.469 177.551 176.094 -0.021 0.000 1.061 94 V CA 2.312 64.606 62.300 -0.010 0.000 1.064 94 V CB -0.836 31.010 31.823 0.038 0.000 0.670 94 V HN 0.590 nan 8.190 nan 0.000 0.461 95 N N 0.064 118.748 118.700 -0.027 0.000 2.236 95 N HA 0.135 4.874 4.740 -0.000 0.000 0.196 95 N C 0.605 176.089 175.510 -0.043 0.000 1.114 95 N CA 0.058 53.092 53.050 -0.026 0.000 0.859 95 N CB 0.228 38.709 38.487 -0.011 0.000 0.982 95 N HN 0.594 nan 8.380 nan 0.000 0.493 96 K N 1.986 122.346 120.400 -0.067 0.000 2.447 96 K HA 0.031 4.350 4.320 -0.000 0.000 0.281 96 K C -0.155 176.395 176.600 -0.082 0.000 1.031 96 K CA 0.034 56.277 56.287 -0.073 0.000 1.019 96 K CB 0.587 33.023 32.500 -0.106 0.000 0.918 96 K HN -0.014 nan 8.250 nan 0.000 0.476 97 R N 4.707 125.177 120.500 -0.050 0.000 2.308 97 R HA 0.295 4.635 4.340 -0.000 0.000 0.305 97 R C -0.361 175.916 176.300 -0.038 0.000 1.053 97 R CA -0.453 55.620 56.100 -0.046 0.000 0.957 97 R CB 0.661 30.945 30.300 -0.027 0.000 1.022 97 R HN 0.487 nan 8.270 nan 0.000 0.461 98 L N 1.937 123.134 121.223 -0.044 0.000 2.329 98 L HA 0.347 4.686 4.340 -0.000 0.000 0.279 98 L C 0.415 177.280 176.870 -0.010 0.000 1.014 98 L CA -0.712 54.115 54.840 -0.022 0.000 0.814 98 L CB 1.876 43.918 42.059 -0.028 0.000 1.257 98 L HN 0.552 nan 8.230 nan 0.000 0.424 99 E N 2.803 123.006 120.200 0.005 0.000 2.360 99 E HA 0.268 4.618 4.350 -0.000 0.000 0.269 99 E C -1.065 175.543 176.600 0.014 0.000 1.022 99 E CA -0.352 56.054 56.400 0.011 0.000 0.887 99 E CB 0.905 30.614 29.700 0.014 0.000 0.990 99 E HN 0.388 nan 8.360 nan 0.000 0.426 100 I N 5.360 125.941 120.570 0.018 0.000 2.328 100 I HA 0.205 4.375 4.170 -0.000 0.000 0.287 100 I C 0.141 176.269 176.117 0.018 0.000 1.012 100 I CA -0.536 60.776 61.300 0.020 0.000 1.195 100 I CB 1.178 39.196 38.000 0.029 0.000 1.350 100 I HN 0.258 nan 8.210 nan 0.000 0.464 101 K N 5.553 125.962 120.400 0.015 0.000 2.154 101 K HA 0.289 4.609 4.320 -0.000 0.000 0.264 101 K C 0.724 177.328 176.600 0.007 0.000 1.008 101 K CA -0.666 55.627 56.287 0.010 0.000 0.937 101 K CB 1.457 33.963 32.500 0.010 0.000 1.002 101 K HN 0.450 nan 8.250 nan 0.000 0.469 102 K N 0.613 121.015 120.400 0.002 0.000 2.103 102 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 102 K C 2.045 178.643 176.600 -0.002 0.000 1.048 102 K CA 1.990 58.275 56.287 -0.003 0.000 0.930 102 K CB -0.089 32.406 32.500 -0.007 0.000 0.716 102 K HN 0.646 nan 8.250 nan 0.000 0.444 103 S N 1.007 116.707 115.700 0.001 0.000 2.474 103 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 103 S C 1.308 175.911 174.600 0.006 0.000 0.997 103 S CA 1.091 59.292 58.200 0.002 0.000 0.949 103 S CB -0.078 63.124 63.200 0.003 0.000 0.766 103 S HN 0.146 nan 8.310 nan 0.000 0.517 104 D N 1.496 121.902 120.400 0.009 0.000 2.264 104 D HA 0.122 4.762 4.640 -0.000 0.000 0.208 104 D C 0.506 176.815 176.300 0.014 0.000 0.966 104 D CA 0.375 54.384 54.000 0.015 0.000 0.864 104 D CB -0.235 40.575 40.800 0.018 0.000 0.933 104 D HN 0.445 nan 8.370 nan 0.000 0.499 105 L N 1.366 122.593 121.223 0.007 0.000 2.410 105 L HA 0.158 4.497 4.340 -0.000 0.000 0.273 105 L C 0.528 177.399 176.870 0.001 0.000 1.152 105 L CA -0.441 54.401 54.840 0.004 0.000 0.855 105 L CB 1.045 43.100 42.059 -0.007 0.000 1.129 105 L HN -0.168 nan 8.230 nan 0.000 0.463 106 V N 1.468 121.388 119.914 0.010 0.000 3.158 106 V HA 0.625 4.745 4.120 -0.000 0.000 0.315 106 V C 0.242 176.332 176.094 -0.007 0.000 1.148 106 V CA -1.048 61.258 62.300 0.009 0.000 1.042 106 V CB 1.765 33.610 31.823 0.037 0.000 1.101 106 V HN 0.496 nan 8.190 nan 0.000 0.448 107 V N -2.155 117.740 119.914 -0.032 0.000 3.032 107 V HA 0.260 4.379 4.120 -0.000 0.000 0.307 107 V C 0.230 176.321 176.094 -0.005 0.000 1.097 107 V CA -0.034 62.172 62.300 -0.156 0.000 1.191 107 V CB -1.220 30.461 31.823 -0.237 0.000 0.964 107 V HN 1.462 nan 8.190 nan 0.000 0.494 108 W N 1.623 122.934 121.300 0.019 0.000 5.324 108 W HA -0.136 4.524 4.660 -0.000 0.000 0.404 108 W C 0.551 177.088 176.519 0.029 0.000 1.566 108 W CA 0.538 57.899 57.345 0.027 0.000 0.927 108 W CB -2.172 27.308 29.460 0.032 0.000 2.757 108 W HN 0.733 nan 8.180 nan 0.000 1.382 109 S N 0.299 116.087 115.700 0.146 0.000 2.139 109 S HA 0.162 4.632 4.470 -0.000 0.000 0.183 109 S C -0.779 173.858 174.600 0.062 0.000 1.473 109 S CA -0.658 57.602 58.200 0.101 0.000 1.263 109 S CB 0.739 63.974 63.200 0.057 0.000 1.170 109 S HN 0.106 nan 8.310 nan 0.000 0.430 110 P HA -0.007 nan 4.420 nan 0.000 0.223 110 P C 0.976 178.253 177.300 -0.040 0.000 1.151 110 P CA 0.649 63.766 63.100 0.027 0.000 0.787 110 P CB 0.100 31.842 31.700 0.069 0.000 0.788 111 I N 0.173 120.723 120.570 -0.033 0.000 2.512 111 I HA -0.070 4.100 4.170 -0.000 0.000 0.247 111 I C 2.481 178.657 176.117 0.098 0.000 1.094 111 I CA 1.856 63.139 61.300 -0.028 0.000 1.427 111 I CB -2.257 35.694 38.000 -0.081 0.000 1.149 111 I HN 0.049 nan 8.210 nan 0.000 0.438 112 T N 0.696 115.293 114.554 0.071 0.000 2.759 112 T HA -0.221 4.129 4.350 -0.000 0.000 0.269 112 T C 1.543 176.279 174.700 0.060 0.000 1.042 112 T CA 1.494 63.643 62.100 0.083 0.000 1.140 112 T CB -0.834 68.059 68.868 0.042 0.000 0.864 112 T HN 0.596 nan 8.240 nan 0.000 0.455 113 E N 1.240 121.450 120.200 0.017 0.000 2.331 113 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 113 E C 1.617 178.182 176.600 -0.058 0.000 1.008 113 E CA 0.722 57.111 56.400 -0.018 0.000 0.843 113 E CB -0.162 29.520 29.700 -0.030 0.000 0.761 113 E HN 0.314 nan 8.360 nan 0.000 0.507 114 K N 0.241 120.579 120.400 -0.103 0.000 2.374 114 K HA 0.082 4.402 4.320 -0.000 0.000 0.196 114 K C 0.345 176.675 176.600 -0.450 0.000 1.023 114 K CA 0.222 56.350 56.287 -0.264 0.000 1.103 114 K CB 0.415 32.711 32.500 -0.342 0.000 0.848 114 K HN 0.359 nan 8.250 nan 0.000 0.528 115 H N 0.329 119.378 119.070 -0.036 0.000 2.549 115 H HA 0.234 4.789 4.556 -0.000 0.000 0.253 115 H C 1.403 176.717 175.328 -0.023 0.000 1.170 115 H CA -0.148 55.881 56.048 -0.030 0.000 0.943 115 H CB 0.350 30.091 29.762 -0.034 0.000 1.849 115 H HN -0.040 nan 8.280 nan 0.000 0.603 116 L N -0.188 121.055 121.223 0.033 0.000 2.083 116 L HA -0.185 4.154 4.340 -0.000 0.000 0.209 116 L C 2.378 179.262 176.870 0.023 0.000 1.083 116 L CA 1.257 56.110 54.840 0.022 0.000 0.752 116 L CB -0.056 42.002 42.059 -0.002 0.000 0.899 116 L HN 0.210 nan 8.230 nan 0.000 0.433 117 Q N -0.414 119.396 119.800 0.016 0.000 2.123 117 Q HA -0.084 4.256 4.340 -0.000 0.000 0.196 117 Q C 2.540 178.560 176.000 0.034 0.000 0.958 117 Q CA 1.716 57.529 55.803 0.016 0.000 0.841 117 Q CB -0.090 28.650 28.738 0.003 0.000 0.915 117 Q HN 0.587 nan 8.270 nan 0.000 0.455 118 S N -0.679 115.061 115.700 0.067 0.000 2.436 118 S HA 0.144 4.614 4.470 -0.000 0.000 0.228 118 S C 1.139 175.771 174.600 0.054 0.000 1.014 118 S CA 0.642 58.890 58.200 0.081 0.000 0.950 118 S CB -0.262 63.039 63.200 0.169 0.000 0.784 118 S HN 0.492 nan 8.310 nan 0.000 0.504 119 G N 0.795 109.630 108.800 0.058 0.000 2.877 119 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.279 119 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.279 119 G C -0.681 174.202 174.900 -0.030 0.000 1.431 119 G CA 0.054 45.166 45.100 0.020 0.000 0.883 119 G HN 0.604 nan 8.290 nan 0.000 0.547 120 M N 0.424 119.986 119.600 -0.064 0.000 2.484 120 M HA 0.458 4.938 4.480 -0.000 0.000 0.289 120 M C 0.602 176.841 176.300 -0.102 0.000 1.206 120 M CA -0.328 54.895 55.300 -0.128 0.000 0.892 120 M CB 2.690 35.190 32.600 -0.167 0.000 1.712 120 M HN 1.139 nan 8.290 nan 0.000 0.462 121 T N -0.929 113.561 114.554 -0.106 0.000 2.828 121 T HA 0.373 4.723 4.350 -0.000 0.000 0.290 121 T C 1.039 175.670 174.700 -0.115 0.000 1.019 121 T CA -0.653 61.391 62.100 -0.093 0.000 1.031 121 T CB 0.733 69.564 68.868 -0.062 0.000 1.001 121 T HN 0.650 nan 8.240 nan 0.000 0.531 122 L N 1.317 122.455 121.223 -0.142 0.000 2.083 122 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 122 L C 3.113 179.921 176.870 -0.103 0.000 1.083 122 L CA 1.626 56.363 54.840 -0.170 0.000 0.752 122 L CB -0.936 40.951 42.059 -0.286 0.000 0.899 122 L HN 0.974 nan 8.230 nan 0.000 0.433 123 A N -0.211 122.598 122.820 -0.017 0.000 1.902 123 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 123 A C 2.160 179.706 177.584 -0.063 0.000 1.181 123 A CA 1.707 53.810 52.037 0.110 0.000 0.623 123 A CB -0.400 18.745 19.000 0.241 0.000 0.818 123 A HN 0.450 nan 8.150 nan 0.000 0.443 124 E N -0.287 119.865 120.200 -0.080 0.000 2.106 124 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 124 E C 1.928 178.407 176.600 -0.202 0.000 0.984 124 E CA 1.035 57.353 56.400 -0.136 0.000 0.806 124 E CB -0.248 29.365 29.700 -0.146 0.000 0.750 124 E HN 0.620 nan 8.360 nan 0.000 0.458 125 L N 0.528 121.639 121.223 -0.186 0.000 2.056 125 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 125 L C 2.494 179.220 176.870 -0.240 0.000 1.078 125 L CA 0.819 55.557 54.840 -0.170 0.000 0.749 125 L CB -0.231 41.753 42.059 -0.125 0.000 0.901 125 L HN 0.051 nan 8.230 nan 0.000 0.433 126 S N 0.016 115.502 115.700 -0.357 0.000 2.356 126 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 126 S C 2.224 176.327 174.600 -0.828 0.000 1.032 126 S CA 1.239 59.107 58.200 -0.553 0.000 1.005 126 S CB -0.382 62.418 63.200 -0.668 0.000 0.867 126 S HN 0.496 nan 8.310 nan 0.000 0.449 127 A N 1.666 123.840 122.820 -1.077 0.000 1.908 127 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 127 A C 2.364 179.753 177.584 -0.326 0.000 1.181 127 A CA 1.856 53.338 52.037 -0.925 0.000 0.627 127 A CB -1.139 17.492 19.000 -0.615 0.000 0.818 127 A HN 0.527 nan 8.150 nan 0.000 0.445 128 A N -0.241 122.469 122.820 -0.184 0.000 1.902 128 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 128 A C 2.524 180.124 177.584 0.026 0.000 1.181 128 A CA 2.089 54.135 52.037 0.014 0.000 0.623 128 A CB -1.056 17.928 19.000 -0.028 0.000 0.818 128 A HN 1.082 nan 8.150 nan 0.000 0.443 129 A N -0.288 122.490 122.820 -0.070 0.000 1.908 129 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 129 A C 2.179 179.743 177.584 -0.035 0.000 1.181 129 A CA 1.606 53.621 52.037 -0.037 0.000 0.627 129 A CB -0.570 18.392 19.000 -0.062 0.000 0.818 129 A HN 0.474 nan 8.150 nan 0.000 0.445 130 L N -1.513 119.649 121.223 -0.102 0.000 2.131 130 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 130 L C 2.706 179.542 176.870 -0.056 0.000 1.087 130 L CA 1.258 56.063 54.840 -0.058 0.000 0.767 130 L CB -0.379 41.645 42.059 -0.058 0.000 0.917 130 L HN 0.480 nan 8.230 nan 0.000 0.441 131 Q N -1.821 117.924 119.800 -0.093 0.000 2.391 131 Q HA 0.005 4.345 4.340 -0.000 0.000 0.211 131 Q C 0.759 176.473 176.000 -0.477 0.000 0.908 131 Q CA 0.704 56.367 55.803 -0.233 0.000 0.920 131 Q CB 0.530 29.136 28.738 -0.221 0.000 1.056 131 Q HN 0.477 nan 8.270 nan 0.000 0.523 132 Y N -1.155 119.140 120.300 -0.009 0.000 2.527 132 Y HA 0.243 4.792 4.550 -0.001 0.000 0.247 132 Y C 0.565 176.477 175.900 0.020 0.000 1.138 132 Y CA -0.275 57.834 58.100 0.015 0.000 1.228 132 Y CB 1.322 39.798 38.460 0.026 0.000 1.252 132 Y HN -0.166 nan 8.280 nan 0.000 0.531 133 S N 1.731 117.486 115.700 0.091 0.000 3.614 133 S HA -0.226 4.244 4.470 -0.000 0.000 0.360 133 S C -0.163 174.501 174.600 0.106 0.000 1.023 133 S CA 0.610 58.846 58.200 0.061 0.000 1.114 133 S CB -1.225 61.979 63.200 0.007 0.000 0.907 133 S HN 0.571 nan 8.310 nan 0.000 0.470 134 D N 0.684 121.157 120.400 0.121 0.000 2.371 134 D HA 0.144 4.784 4.640 -0.000 0.000 0.256 134 D C 1.233 177.591 176.300 0.098 0.000 1.193 134 D CA -0.181 53.894 54.000 0.124 0.000 0.881 134 D CB 0.432 41.288 40.800 0.092 0.000 1.143 134 D HN 0.376 nan 8.370 nan 0.000 0.473 135 N N 2.060 120.836 118.700 0.127 0.000 2.207 135 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 135 N C 1.560 177.117 175.510 0.077 0.000 1.020 135 N CA 0.904 54.020 53.050 0.111 0.000 0.858 135 N CB -0.148 38.431 38.487 0.154 0.000 0.991 135 N HN 0.431 nan 8.380 nan 0.000 0.427 136 T N 1.167 115.763 114.554 0.069 0.000 2.720 136 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 136 T C 1.939 176.660 174.700 0.035 0.000 1.037 136 T CA 1.386 63.514 62.100 0.047 0.000 1.144 136 T CB -0.350 68.541 68.868 0.038 0.000 0.864 136 T HN 0.315 nan 8.240 nan 0.000 0.444 137 A N 1.575 124.412 122.820 0.028 0.000 1.883 137 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 137 A C 2.260 179.847 177.584 0.005 0.000 1.186 137 A CA 2.170 54.207 52.037 0.001 0.000 0.624 137 A CB -0.763 18.225 19.000 -0.021 0.000 0.822 137 A HN 0.441 nan 8.150 nan 0.000 0.444 138 M N 0.617 120.231 119.600 0.023 0.000 2.082 138 M HA -0.183 4.297 4.480 -0.000 0.000 0.258 138 M C 1.475 177.803 176.300 0.047 0.000 1.069 138 M CA 2.227 57.548 55.300 0.035 0.000 1.102 138 M CB -0.885 31.746 32.600 0.051 0.000 1.336 138 M HN 0.417 nan 8.290 nan 0.000 0.404 139 N N 0.337 119.067 118.700 0.049 0.000 2.104 139 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 139 N C 1.549 177.091 175.510 0.053 0.000 1.024 139 N CA 1.394 54.475 53.050 0.051 0.000 0.853 139 N CB -0.429 38.086 38.487 0.047 0.000 1.008 139 N HN 0.370 nan 8.380 nan 0.000 0.424 140 K N 0.677 121.104 120.400 0.044 0.000 2.057 140 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 140 K C 2.073 178.721 176.600 0.080 0.000 1.049 140 K CA 0.951 57.268 56.287 0.051 0.000 0.931 140 K CB -0.418 32.095 32.500 0.022 0.000 0.714 140 K HN 0.340 nan 8.250 nan 0.000 0.440 141 M N 0.192 119.829 119.600 0.061 0.000 2.099 141 M HA -0.094 4.386 4.480 -0.000 0.000 0.262 141 M C 2.289 178.666 176.300 0.129 0.000 1.067 141 M CA 1.420 56.775 55.300 0.091 0.000 1.124 141 M CB -0.428 32.195 32.600 0.038 0.000 1.353 141 M HN -0.016 nan 8.290 nan 0.000 0.410 142 I N -0.412 120.213 120.570 0.092 0.000 2.208 142 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 142 I C 2.464 178.625 176.117 0.074 0.000 1.097 142 I CA 1.215 62.565 61.300 0.084 0.000 1.363 142 I CB -0.409 37.636 38.000 0.075 0.000 1.051 142 I HN 0.232 nan 8.210 nan 0.000 0.413 143 S N -0.216 115.532 115.700 0.079 0.000 2.368 143 S HA -0.235 4.234 4.470 -0.000 0.000 0.225 143 S C 1.957 176.596 174.600 0.064 0.000 1.030 143 S CA 1.307 59.545 58.200 0.064 0.000 0.999 143 S CB -0.481 62.758 63.200 0.066 0.000 0.844 143 S HN 0.471 nan 8.310 nan 0.000 0.459 144 Y N 2.307 122.613 120.300 0.009 0.000 2.128 144 Y HA -0.110 4.439 4.550 -0.001 0.000 0.284 144 Y C 1.815 177.720 175.900 0.007 0.000 1.154 144 Y CA 1.357 59.460 58.100 0.006 0.000 1.149 144 Y CB -0.486 37.973 38.460 -0.001 0.000 0.976 144 Y HN 0.141 nan 8.280 nan 0.000 0.505 145 L N -0.650 120.509 121.223 -0.106 0.000 2.201 145 L HA -0.010 4.330 4.340 -0.000 0.000 0.212 145 L C 1.858 178.641 176.870 -0.145 0.000 1.105 145 L CA 1.309 56.054 54.840 -0.158 0.000 0.775 145 L CB -0.585 41.481 42.059 0.011 0.000 0.913 145 L HN 0.590 nan 8.230 nan 0.000 0.440 146 G N -1.366 107.381 108.800 -0.089 0.000 2.173 146 G HA2 0.150 4.110 3.960 -0.000 0.000 0.142 146 G HA3 0.150 4.110 3.960 -0.000 0.000 0.142 146 G C 0.395 175.290 174.900 -0.009 0.000 1.019 146 G CA -0.375 44.689 45.100 -0.059 0.000 0.699 146 G HN 0.788 nan 8.290 nan 0.000 0.495 147 G N -1.145 107.663 108.800 0.014 0.000 2.440 147 G HA2 0.357 4.317 3.960 -0.000 0.000 0.684 147 G HA3 0.357 4.317 3.960 -0.000 0.000 0.684 147 G C -1.309 173.625 174.900 0.057 0.000 1.309 147 G CA 0.138 45.258 45.100 0.034 0.000 0.931 147 G HN 0.333 nan 8.290 nan 0.000 0.612 148 P HA -0.082 nan 4.420 nan 0.000 0.216 148 P C 1.705 179.071 177.300 0.110 0.000 1.150 148 P CA 2.007 65.161 63.100 0.089 0.000 0.843 148 P CB 0.103 31.842 31.700 0.065 0.000 0.787 149 E N 0.378 120.627 120.200 0.082 0.000 2.209 149 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 149 E C 1.663 178.325 176.600 0.103 0.000 0.993 149 E CA 1.617 58.069 56.400 0.088 0.000 0.819 149 E CB -0.882 28.853 29.700 0.057 0.000 0.745 149 E HN 0.028 nan 8.360 nan 0.000 0.477 150 K N 0.307 120.761 120.400 0.090 0.000 2.217 150 K HA 0.019 4.339 4.320 -0.000 0.000 0.202 150 K C 2.128 178.811 176.600 0.138 0.000 1.051 150 K CA 1.065 57.406 56.287 0.090 0.000 0.952 150 K CB -0.220 32.308 32.500 0.047 0.000 0.736 150 K HN 0.192 nan 8.250 nan 0.000 0.453 151 V N 1.264 121.278 119.914 0.166 0.000 2.358 151 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 151 V C 2.164 178.415 176.094 0.261 0.000 1.047 151 V CA 1.977 64.408 62.300 0.218 0.000 1.035 151 V CB -0.858 31.121 31.823 0.259 0.000 0.658 151 V HN 0.302 nan 8.190 nan 0.000 0.452 152 T N 0.868 115.618 114.554 0.327 0.000 2.684 152 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 152 T C 2.108 176.909 174.700 0.169 0.000 1.036 152 T CA 1.759 64.062 62.100 0.337 0.000 1.148 152 T CB -0.511 68.513 68.868 0.260 0.000 0.863 152 T HN 0.570 nan 8.240 nan 0.000 0.436 153 A N 1.115 124.017 122.820 0.136 0.000 1.940 153 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 153 A C 2.021 179.652 177.584 0.077 0.000 1.176 153 A CA 1.510 53.602 52.037 0.091 0.000 0.631 153 A CB -0.979 18.075 19.000 0.089 0.000 0.814 153 A HN 0.487 nan 8.150 nan 0.000 0.446 154 F N 1.064 121.007 119.950 -0.013 0.000 2.102 154 F HA -0.050 4.477 4.527 -0.001 0.000 0.298 154 F C 2.499 178.247 175.800 -0.086 0.000 1.105 154 F CA 1.118 59.091 58.000 -0.045 0.000 1.239 154 F CB -0.649 38.320 39.000 -0.053 0.000 0.991 154 F HN 0.249 nan 8.300 nan 0.000 0.474 155 A N 0.221 122.859 122.820 -0.305 0.000 1.883 155 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 155 A C 2.141 179.560 177.584 -0.276 0.000 1.186 155 A CA 2.024 53.810 52.037 -0.419 0.000 0.624 155 A CB -1.075 17.677 19.000 -0.412 0.000 0.822 155 A HN 0.617 nan 8.150 nan 0.000 0.444 156 Q N 0.051 119.776 119.800 -0.126 0.000 2.112 156 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 156 Q C 2.412 178.332 176.000 -0.134 0.000 0.987 156 Q CA 2.229 57.983 55.803 -0.081 0.000 0.858 156 Q CB -0.378 28.350 28.738 -0.016 0.000 0.905 156 Q HN 0.875 nan 8.270 nan 0.000 0.420 157 S N 0.724 116.313 115.700 -0.186 0.000 2.442 157 S HA -0.128 4.342 4.470 -0.000 0.000 0.236 157 S C 1.768 176.224 174.600 -0.240 0.000 1.007 157 S CA 1.145 59.238 58.200 -0.178 0.000 0.965 157 S CB -0.576 62.545 63.200 -0.132 0.000 0.773 157 S HN 0.577 nan 8.310 nan 0.000 0.504 158 I N -2.942 117.408 120.570 -0.366 0.000 3.928 158 I HA 0.595 4.765 4.170 -0.000 0.000 0.335 158 I C 1.270 177.281 176.117 -0.177 0.000 1.325 158 I CA 0.119 61.240 61.300 -0.299 0.000 1.107 158 I CB -0.268 37.476 38.000 -0.426 0.000 1.014 158 I HN 0.328 nan 8.210 nan 0.000 0.400 159 G N 1.456 110.171 108.800 -0.142 0.000 2.141 159 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.231 159 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.231 159 G C -0.194 174.669 174.900 -0.062 0.000 0.984 159 G CA 0.240 45.291 45.100 -0.082 0.000 0.660 159 G HN 0.565 nan 8.290 nan 0.000 0.525 160 D N 1.064 121.417 120.400 -0.079 0.000 2.411 160 D HA 0.402 5.042 4.640 -0.000 0.000 0.225 160 D C 1.662 177.972 176.300 0.017 0.000 1.156 160 D CA 0.265 54.250 54.000 -0.024 0.000 0.874 160 D CB 1.060 41.837 40.800 -0.039 0.000 1.034 160 D HN 0.605 nan 8.370 nan 0.000 0.502 161 V N 1.584 121.517 119.914 0.031 0.000 3.577 161 V HA 0.165 4.285 4.120 -0.000 0.000 0.294 161 V C 1.156 177.291 176.094 0.068 0.000 1.317 161 V CA 0.219 62.544 62.300 0.041 0.000 1.169 161 V CB 0.103 31.938 31.823 0.021 0.000 1.011 161 V HN 0.366 nan 8.190 nan 0.000 0.426 162 T N -0.340 114.275 114.554 0.102 0.000 3.085 162 T HA 0.288 4.638 4.350 -0.000 0.000 0.241 162 T C 0.428 175.216 174.700 0.147 0.000 0.988 162 T CA -0.006 62.158 62.100 0.107 0.000 1.117 162 T CB -0.108 68.823 68.868 0.105 0.000 0.978 162 T HN 0.425 nan 8.240 nan 0.000 0.454 163 F N 5.287 125.264 119.950 0.044 0.000 2.623 163 F HA 0.098 4.625 4.527 -0.000 0.000 0.381 163 F C 0.583 176.412 175.800 0.048 0.000 1.081 163 F CA -0.226 57.810 58.000 0.059 0.000 1.293 163 F CB 0.365 39.402 39.000 0.062 0.000 1.006 163 F HN 0.087 nan 8.300 nan 0.000 0.578 164 R N 6.123 126.356 120.500 -0.445 0.000 2.533 164 R HA 0.651 4.991 4.340 -0.000 0.000 0.288 164 R C -2.364 173.636 176.300 -0.500 0.000 1.039 164 R CA -1.220 54.719 56.100 -0.269 0.000 0.909 164 R CB 1.369 31.610 30.300 -0.099 0.000 1.195 164 R HN 0.639 nan 8.270 nan 0.000 0.438 165 L N 2.842 123.939 121.223 -0.209 0.000 2.305 165 L HA 0.409 4.749 4.340 -0.000 0.000 0.284 165 L C -0.305 176.562 176.870 -0.006 0.000 1.013 165 L CA 0.148 54.930 54.840 -0.098 0.000 0.819 165 L CB 1.591 43.725 42.059 0.125 0.000 1.227 165 L HN 0.817 nan 8.230 nan 0.000 0.417 166 D N 3.560 123.943 120.400 -0.029 0.000 2.455 166 D HA 0.178 4.818 4.640 -0.000 0.000 0.228 166 D C 0.314 176.618 176.300 0.006 0.000 1.070 166 D CA 0.268 54.263 54.000 -0.008 0.000 0.881 166 D CB 1.069 41.853 40.800 -0.026 0.000 1.087 166 D HN 0.452 nan 8.370 nan 0.000 0.498 167 R N 0.202 120.705 120.500 0.006 0.000 2.905 167 R HA 0.427 4.767 4.340 -0.000 0.000 0.260 167 R C -0.059 176.258 176.300 0.029 0.000 1.086 167 R CA -0.557 55.552 56.100 0.016 0.000 0.978 167 R CB 1.776 32.081 30.300 0.009 0.000 1.215 167 R HN -0.057 nan 8.270 nan 0.000 0.480 168 T N -1.882 112.692 114.554 0.033 0.000 2.893 168 T HA 0.360 4.709 4.350 -0.000 0.000 0.279 168 T C -0.079 174.647 174.700 0.045 0.000 0.991 168 T CA -0.996 61.130 62.100 0.042 0.000 0.950 168 T CB 0.961 69.854 68.868 0.042 0.000 1.223 168 T HN 0.219 nan 8.240 nan 0.000 0.585 169 E N 2.125 122.357 120.200 0.054 0.000 2.331 169 E HA 0.236 4.586 4.350 -0.000 0.000 0.272 169 E C -1.664 174.975 176.600 0.064 0.000 1.036 169 E CA -2.174 54.265 56.400 0.065 0.000 0.864 169 E CB 1.196 30.942 29.700 0.077 0.000 1.035 169 E HN 0.516 nan 8.360 nan 0.000 0.408 170 P HA 0.135 nan 4.420 nan 0.000 0.268 170 P C 0.720 178.059 177.300 0.066 0.000 1.329 170 P CA 0.170 63.324 63.100 0.089 0.000 0.899 170 P CB 0.401 32.175 31.700 0.124 0.000 1.378 171 A N 1.601 124.451 122.820 0.050 0.000 1.978 171 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 171 A C 1.965 179.566 177.584 0.029 0.000 1.170 171 A CA 1.751 53.811 52.037 0.038 0.000 0.636 171 A CB -1.460 17.558 19.000 0.029 0.000 0.810 171 A HN 0.324 nan 8.150 nan 0.000 0.448 172 L N -2.123 119.115 121.223 0.025 0.000 2.633 172 L HA 0.055 4.394 4.340 -0.000 0.000 0.235 172 L C 0.764 177.636 176.870 0.004 0.000 1.163 172 L CA 1.833 56.677 54.840 0.007 0.000 0.859 172 L CB -1.150 40.911 42.059 0.003 0.000 0.973 172 L HN 0.291 nan 8.230 nan 0.000 0.451 173 N N -0.212 118.502 118.700 0.024 0.000 2.314 173 N HA -0.009 4.731 4.740 -0.000 0.000 0.200 173 N C 1.577 177.114 175.510 0.045 0.000 1.135 173 N CA 0.461 53.526 53.050 0.025 0.000 0.835 173 N CB 0.118 38.627 38.487 0.036 0.000 0.989 173 N HN 0.556 nan 8.380 nan 0.000 0.478 174 S N 0.829 116.557 115.700 0.046 0.000 2.399 174 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 174 S C 1.575 176.248 174.600 0.122 0.000 1.022 174 S CA 0.508 58.758 58.200 0.084 0.000 0.983 174 S CB -0.346 62.892 63.200 0.062 0.000 0.803 174 S HN 0.346 nan 8.310 nan 0.000 0.480 175 A N 0.706 123.545 122.820 0.031 0.000 2.704 175 A HA -0.181 4.139 4.320 -0.000 0.000 0.299 175 A C 0.260 177.729 177.584 -0.191 0.000 1.507 175 A CA 0.827 52.845 52.037 -0.032 0.000 0.776 175 A CB -2.580 16.435 19.000 0.025 0.000 1.027 175 A HN 0.669 nan 8.150 nan 0.000 0.475 176 I N 0.557 120.995 120.570 -0.219 0.000 2.587 176 I HA 0.144 4.313 4.170 -0.000 0.000 0.284 176 I C -1.702 174.132 176.117 -0.472 0.000 1.134 176 I CA -1.561 59.467 61.300 -0.454 0.000 1.410 176 I CB 0.440 38.334 38.000 -0.177 0.000 1.392 176 I HN 0.136 nan 8.210 nan 0.000 0.545 177 P HA 0.021 nan 4.420 nan 0.000 0.262 177 P C 0.860 177.997 177.300 -0.273 0.000 1.182 177 P CA 0.727 63.576 63.100 -0.417 0.000 0.761 177 P CB 0.639 32.102 31.700 -0.396 0.000 0.795 178 G N 2.148 110.813 108.800 -0.226 0.000 2.253 178 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.251 178 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.251 178 G C 0.235 175.052 174.900 -0.139 0.000 0.998 178 G CA -0.014 44.987 45.100 -0.165 0.000 0.621 178 G HN 0.622 nan 8.290 nan 0.000 0.524 179 D N 0.895 121.205 120.400 -0.149 0.000 2.383 179 D HA 0.361 5.000 4.640 -0.000 0.000 0.252 179 D C 1.449 177.683 176.300 -0.110 0.000 1.166 179 D CA -0.033 53.898 54.000 -0.115 0.000 0.879 179 D CB 0.659 41.391 40.800 -0.113 0.000 1.164 179 D HN 0.398 nan 8.370 nan 0.000 0.462 180 K N 2.535 122.883 120.400 -0.087 0.000 2.418 180 K HA 0.066 4.385 4.320 -0.000 0.000 0.195 180 K C 0.590 177.142 176.600 -0.080 0.000 1.035 180 K CA 0.003 56.242 56.287 -0.080 0.000 1.003 180 K CB 0.344 32.807 32.500 -0.062 0.000 0.793 180 K HN 0.235 nan 8.250 nan 0.000 0.494 181 R N 2.220 122.674 120.500 -0.075 0.000 2.538 181 R HA -0.065 4.275 4.340 -0.000 0.000 0.282 181 R C -0.418 175.824 176.300 -0.097 0.000 1.009 181 R CA 0.511 56.566 56.100 -0.074 0.000 1.063 181 R CB 0.081 30.348 30.300 -0.054 0.000 0.945 181 R HN 0.234 nan 8.270 nan 0.000 0.414 182 D N 0.659 120.982 120.400 -0.128 0.000 2.723 182 D HA -0.153 4.486 4.640 -0.000 0.000 0.236 182 D C -0.225 175.961 176.300 -0.190 0.000 1.138 182 D CA 1.701 55.596 54.000 -0.175 0.000 0.676 182 D CB -0.983 39.751 40.800 -0.110 0.000 1.069 182 D HN 0.727 nan 8.370 nan 0.000 0.430 183 T N -3.667 110.774 114.554 -0.190 0.000 2.930 183 T HA 0.742 5.091 4.350 -0.000 0.000 0.290 183 T C 0.018 174.652 174.700 -0.111 0.000 1.052 183 T CA -0.476 61.549 62.100 -0.124 0.000 1.017 183 T CB 3.529 72.352 68.868 -0.074 0.000 1.137 183 T HN 0.046 nan 8.240 nan 0.000 0.511 184 T N 0.064 114.642 114.554 0.040 0.000 2.681 184 T HA 0.708 5.058 4.350 -0.000 0.000 0.296 184 T C -0.855 174.005 174.700 0.268 0.000 1.157 184 T CA -0.266 61.918 62.100 0.140 0.000 1.025 184 T CB 1.405 70.401 68.868 0.213 0.000 1.441 184 T HN 1.205 nan 8.240 nan 0.000 0.504 185 T N 0.483 115.181 114.554 0.240 0.000 2.929 185 T HA 0.546 4.896 4.350 -0.000 0.000 0.284 185 T C -2.070 172.738 174.700 0.179 0.000 1.014 185 T CA -1.694 60.561 62.100 0.259 0.000 1.051 185 T CB 1.227 70.191 68.868 0.159 0.000 1.028 185 T HN 0.271 nan 8.240 nan 0.000 0.485 186 P HA -0.087 nan 4.420 nan 0.000 0.216 186 P C 1.616 178.852 177.300 -0.108 0.000 1.153 186 P CA 0.389 63.374 63.100 -0.192 0.000 0.858 186 P CB 0.007 31.578 31.700 -0.215 0.000 0.789 187 L N -0.409 120.801 121.223 -0.021 0.000 2.056 187 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 187 L C 2.230 179.101 176.870 0.001 0.000 1.078 187 L CA 1.994 56.825 54.840 -0.016 0.000 0.749 187 L CB -1.596 40.465 42.059 0.003 0.000 0.901 187 L HN -0.125 nan 8.230 nan 0.000 0.433 188 A N -0.731 122.112 122.820 0.038 0.000 1.908 188 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 188 A C 2.344 179.966 177.584 0.064 0.000 1.181 188 A CA 2.310 54.382 52.037 0.059 0.000 0.627 188 A CB -0.693 18.367 19.000 0.100 0.000 0.818 188 A HN 0.543 nan 8.150 nan 0.000 0.445 189 M N -0.257 119.386 119.600 0.072 0.000 2.175 189 M HA 0.029 4.509 4.480 -0.000 0.000 0.264 189 M C 2.158 178.460 176.300 0.004 0.000 1.063 189 M CA 1.558 56.904 55.300 0.078 0.000 1.119 189 M CB -0.390 32.261 32.600 0.084 0.000 1.377 189 M HN 0.392 nan 8.290 nan 0.000 0.415 190 A N -0.292 122.499 122.820 -0.049 0.000 1.873 190 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 190 A C 1.992 179.550 177.584 -0.043 0.000 1.186 190 A CA 1.963 53.962 52.037 -0.064 0.000 0.616 190 A CB -0.859 18.089 19.000 -0.086 0.000 0.823 190 A HN 0.625 nan 8.150 nan 0.000 0.442 191 E N -0.138 120.045 120.200 -0.029 0.000 2.085 191 E HA -0.136 4.213 4.350 -0.000 0.000 0.194 191 E C 2.312 178.897 176.600 -0.024 0.000 0.994 191 E CA 1.454 57.838 56.400 -0.027 0.000 0.801 191 E CB -0.182 29.507 29.700 -0.018 0.000 0.743 191 E HN 0.558 nan 8.360 nan 0.000 0.453 192 S N 0.808 116.501 115.700 -0.012 0.000 2.368 192 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 192 S C 1.875 176.475 174.600 -0.001 0.000 1.029 192 S CA 0.536 58.726 58.200 -0.017 0.000 0.988 192 S CB -0.148 63.046 63.200 -0.011 0.000 0.838 192 S HN 0.119 nan 8.310 nan 0.000 0.462 193 L N 2.155 123.382 121.223 0.006 0.000 2.083 193 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 193 L C 2.298 179.161 176.870 -0.011 0.000 1.083 193 L CA 1.613 56.459 54.840 0.011 0.000 0.752 193 L CB -0.519 41.540 42.059 0.001 0.000 0.899 193 L HN 0.156 nan 8.230 nan 0.000 0.433 194 R N -0.357 120.121 120.500 -0.036 0.000 2.070 194 R HA -0.202 4.137 4.340 -0.000 0.000 0.233 194 R C 2.296 178.582 176.300 -0.024 0.000 1.137 194 R CA 1.893 57.964 56.100 -0.048 0.000 0.945 194 R CB -0.142 30.122 30.300 -0.060 0.000 0.845 194 R HN 0.329 nan 8.270 nan 0.000 0.430 195 K N 0.191 120.580 120.400 -0.018 0.000 2.063 195 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 195 K C 2.107 178.716 176.600 0.014 0.000 1.048 195 K CA 1.575 57.855 56.287 -0.012 0.000 0.928 195 K CB -0.122 32.360 32.500 -0.030 0.000 0.713 195 K HN 0.237 nan 8.250 nan 0.000 0.442 196 L N 0.195 121.438 121.223 0.033 0.000 2.131 196 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 196 L C 2.494 179.409 176.870 0.074 0.000 1.087 196 L CA 1.364 56.248 54.840 0.075 0.000 0.767 196 L CB -0.481 41.642 42.059 0.106 0.000 0.917 196 L HN 0.357 nan 8.230 nan 0.000 0.441 197 T N -4.062 110.530 114.554 0.064 0.000 3.037 197 T HA 0.177 4.527 4.350 -0.000 0.000 0.252 197 T C 1.496 176.253 174.700 0.095 0.000 1.073 197 T CA 0.182 62.338 62.100 0.094 0.000 1.091 197 T CB 0.252 69.184 68.868 0.106 0.000 0.935 197 T HN 0.174 nan 8.240 nan 0.000 0.488 198 L N -0.382 120.868 121.223 0.044 0.000 2.902 198 L HA 0.504 4.844 4.340 -0.000 0.000 0.254 198 L C 1.648 178.530 176.870 0.019 0.000 1.115 198 L CA -0.054 54.807 54.840 0.035 0.000 0.947 198 L CB 0.323 42.373 42.059 -0.016 0.000 1.369 198 L HN 0.392 nan 8.230 nan 0.000 0.538 199 G N -0.488 108.319 108.800 0.012 0.000 2.782 199 G HA2 0.029 3.988 3.960 -0.000 0.000 0.201 199 G HA3 0.029 3.988 3.960 -0.000 0.000 0.201 199 G C -0.071 174.836 174.900 0.012 0.000 1.374 199 G CA -0.152 44.950 45.100 0.004 0.000 1.039 199 G HN 0.035 nan 8.290 nan 0.000 0.576 200 N N -0.764 117.940 118.700 0.006 0.000 2.214 200 N HA 0.259 4.999 4.740 -0.000 0.000 0.214 200 N C 1.744 177.264 175.510 0.017 0.000 1.132 200 N CA 0.747 53.802 53.050 0.009 0.000 0.856 200 N CB 0.329 38.817 38.487 0.002 0.000 1.020 200 N HN 0.373 nan 8.380 nan 0.000 0.509 201 A N -0.060 122.773 122.820 0.022 0.000 1.933 201 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 201 A C 0.634 178.275 177.584 0.095 0.000 1.175 201 A CA 0.892 52.951 52.037 0.037 0.000 0.628 201 A CB -0.163 18.855 19.000 0.031 0.000 0.814 201 A HN 0.308 nan 8.150 nan 0.000 0.444 202 L N -1.936 119.339 121.223 0.086 0.000 2.319 202 L HA 0.602 4.941 4.340 -0.000 0.000 0.267 202 L C 0.891 177.786 176.870 0.041 0.000 1.011 202 L CA -0.935 53.952 54.840 0.080 0.000 0.818 202 L CB 1.543 43.647 42.059 0.074 0.000 1.316 202 L HN 0.241 nan 8.230 nan 0.000 0.432 203 G N -0.198 108.620 108.800 0.029 0.000 2.636 203 G HA2 0.068 4.028 3.960 -0.000 0.000 0.246 203 G HA3 0.068 4.028 3.960 -0.000 0.000 0.246 203 G C 0.623 175.523 174.900 -0.001 0.000 1.216 203 G CA -0.088 45.019 45.100 0.012 0.000 0.854 203 G HN 0.777 nan 8.290 nan 0.000 0.572 204 E N 0.021 120.216 120.200 -0.007 0.000 2.049 204 E HA -0.240 4.109 4.350 -0.000 0.000 0.198 204 E C 2.369 178.947 176.600 -0.037 0.000 1.007 204 E CA 1.946 58.336 56.400 -0.016 0.000 0.809 204 E CB -0.342 29.348 29.700 -0.016 0.000 0.749 204 E HN 0.565 nan 8.360 nan 0.000 0.450 205 Q N -0.168 119.606 119.800 -0.043 0.000 2.112 205 Q HA -0.219 4.120 4.340 -0.000 0.000 0.206 205 Q C 2.130 178.071 176.000 -0.099 0.000 0.987 205 Q CA 2.333 58.095 55.803 -0.068 0.000 0.858 205 Q CB -0.244 28.460 28.738 -0.057 0.000 0.905 205 Q HN 0.315 nan 8.270 nan 0.000 0.420 206 Q N -0.599 119.156 119.800 -0.076 0.000 2.083 206 Q HA -0.030 4.310 4.340 -0.000 0.000 0.198 206 Q C 1.962 177.906 176.000 -0.094 0.000 0.969 206 Q CA 1.421 57.167 55.803 -0.094 0.000 0.838 206 Q CB -0.302 28.412 28.738 -0.040 0.000 0.900 206 Q HN 0.312 nan 8.270 nan 0.000 0.436 207 R N 0.279 120.753 120.500 -0.042 0.000 2.080 207 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 207 R C 2.001 178.274 176.300 -0.045 0.000 1.137 207 R CA 1.586 57.678 56.100 -0.014 0.000 0.943 207 R CB -0.394 29.914 30.300 0.013 0.000 0.846 207 R HN 0.300 nan 8.270 nan 0.000 0.431 208 A N 0.660 123.435 122.820 -0.076 0.000 1.908 208 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 208 A C 2.073 179.537 177.584 -0.200 0.000 1.181 208 A CA 1.717 53.688 52.037 -0.109 0.000 0.627 208 A CB -0.600 18.336 19.000 -0.108 0.000 0.818 208 A HN 0.492 nan 8.150 nan 0.000 0.445 209 Q N -0.534 119.089 119.800 -0.295 0.000 2.084 209 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 209 Q C 1.852 177.452 176.000 -0.667 0.000 0.978 209 Q CA 1.893 57.345 55.803 -0.585 0.000 0.844 209 Q CB -0.534 27.771 28.738 -0.721 0.000 0.898 209 Q HN 0.529 nan 8.270 nan 0.000 0.426 210 L N -0.658 120.367 121.223 -0.330 0.000 2.046 210 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 210 L C 2.093 179.002 176.870 0.066 0.000 1.077 210 L CA 1.470 56.292 54.840 -0.031 0.000 0.747 210 L CB -0.697 41.409 42.059 0.078 0.000 0.896 210 L HN 0.157 nan 8.230 nan 0.000 0.432 211 V N -0.538 119.392 119.914 0.026 0.000 2.295 211 V HA -0.320 3.799 4.120 -0.000 0.000 0.246 211 V C 2.495 178.600 176.094 0.018 0.000 1.049 211 V CA 2.282 64.638 62.300 0.094 0.000 1.024 211 V CB -1.082 30.798 31.823 0.094 0.000 0.648 211 V HN 0.559 nan 8.190 nan 0.000 0.447 212 T N -1.210 113.287 114.554 -0.095 0.000 2.684 212 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 212 T C 1.572 176.313 174.700 0.069 0.000 1.036 212 T CA 1.814 63.860 62.100 -0.091 0.000 1.148 212 T CB -0.345 68.407 68.868 -0.192 0.000 0.863 212 T HN 0.504 nan 8.240 nan 0.000 0.436 213 W N 1.339 122.645 121.300 0.010 0.000 2.335 213 W HA 0.062 4.721 4.660 -0.000 0.000 0.311 213 W C 2.169 178.702 176.519 0.023 0.000 1.213 213 W CA 0.257 57.612 57.345 0.017 0.000 1.274 213 W CB -1.432 28.041 29.460 0.023 0.000 1.148 213 W HN 0.284 nan 8.180 nan 0.000 0.498 214 L N 0.206 121.599 121.223 0.284 0.000 2.046 214 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 214 L C 2.412 179.377 176.870 0.158 0.000 1.077 214 L CA 1.432 56.394 54.840 0.203 0.000 0.747 214 L CB -0.844 41.348 42.059 0.221 0.000 0.896 214 L HN -0.082 nan 8.230 nan 0.000 0.432 215 K N -0.127 120.353 120.400 0.134 0.000 2.209 215 K HA -0.097 4.222 4.320 -0.000 0.000 0.204 215 K C 1.790 178.427 176.600 0.061 0.000 1.048 215 K CA 1.153 57.489 56.287 0.082 0.000 0.940 215 K CB -0.289 32.200 32.500 -0.018 0.000 0.729 215 K HN 0.397 nan 8.250 nan 0.000 0.451 216 G N 1.104 109.950 108.800 0.076 0.000 3.088 216 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.212 216 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.212 216 G C 0.173 175.066 174.900 -0.012 0.000 1.173 216 G CA -0.408 44.722 45.100 0.049 0.000 0.779 216 G HN 0.173 nan 8.290 nan 0.000 0.540 217 N N 1.044 119.741 118.700 -0.004 0.000 2.356 217 N HA 0.023 4.763 4.740 -0.000 0.000 0.252 217 N C 1.662 177.098 175.510 -0.122 0.000 1.241 217 N CA 1.016 54.023 53.050 -0.071 0.000 0.861 217 N CB 1.035 39.514 38.487 -0.014 0.000 1.075 217 N HN 0.060 nan 8.380 nan 0.000 0.461 218 T N -1.728 112.679 114.554 -0.246 0.000 3.040 218 T HA 0.009 4.359 4.350 -0.000 0.000 0.250 218 T C 1.205 175.832 174.700 -0.123 0.000 1.058 218 T CA 0.753 62.719 62.100 -0.223 0.000 0.988 218 T CB -0.384 68.237 68.868 -0.412 0.000 0.993 218 T HN 0.551 nan 8.240 nan 0.000 0.519 219 T N -2.456 112.035 114.554 -0.105 0.000 3.044 219 T HA 0.407 4.756 4.350 -0.000 0.000 0.260 219 T C 1.704 176.383 174.700 -0.035 0.000 1.019 219 T CA 0.289 62.352 62.100 -0.062 0.000 0.921 219 T CB 0.131 68.959 68.868 -0.067 0.000 1.053 219 T HN 0.334 nan 8.240 nan 0.000 0.533 220 G N 0.313 109.100 108.800 -0.023 0.000 3.233 220 G HA2 0.408 4.368 3.960 -0.000 0.000 0.234 220 G HA3 0.408 4.368 3.960 -0.000 0.000 0.234 220 G C 1.295 176.198 174.900 0.004 0.000 1.137 220 G CA 0.124 45.222 45.100 -0.002 0.000 0.763 220 G HN 0.508 nan 8.290 nan 0.000 0.549 221 G N 0.218 109.018 108.800 -0.001 0.000 2.462 221 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.220 221 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.220 221 G C 1.456 176.356 174.900 -0.001 0.000 1.121 221 G CA 1.013 46.115 45.100 0.003 0.000 0.758 221 G HN 0.440 nan 8.290 nan 0.000 0.559 222 Q N -0.302 119.495 119.800 -0.005 0.000 2.282 222 Q HA 0.348 4.687 4.340 -0.000 0.000 0.206 222 Q C 1.906 177.899 176.000 -0.012 0.000 0.878 222 Q CA 0.381 56.178 55.803 -0.010 0.000 0.944 222 Q CB 0.852 29.584 28.738 -0.010 0.000 1.100 222 Q HN 0.558 nan 8.270 nan 0.000 0.509 223 S N -0.043 115.654 115.700 -0.005 0.000 4.041 223 S HA 0.339 4.809 4.470 -0.000 0.000 0.194 223 S C 1.615 176.213 174.600 -0.003 0.000 0.942 223 S CA -0.289 57.909 58.200 -0.004 0.000 1.642 223 S CB -0.345 62.861 63.200 0.009 0.000 0.665 223 S HN 0.318 nan 8.310 nan 0.000 0.698 224 I N 1.767 122.342 120.570 0.008 0.000 2.151 224 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 224 I C 2.814 178.943 176.117 0.020 0.000 1.080 224 I CA 1.337 62.644 61.300 0.012 0.000 1.339 224 I CB -0.303 37.710 38.000 0.021 0.000 1.039 224 I HN 0.380 nan 8.210 nan 0.000 0.409 225 R N 1.080 121.598 120.500 0.031 0.000 2.117 225 R HA -0.220 4.119 4.340 -0.000 0.000 0.243 225 R C 2.268 178.573 176.300 0.009 0.000 1.143 225 R CA 1.654 57.778 56.100 0.040 0.000 0.968 225 R CB -0.261 30.066 30.300 0.045 0.000 0.863 225 R HN 0.399 nan 8.270 nan 0.000 0.444 226 A N -0.212 122.605 122.820 -0.006 0.000 2.070 226 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 226 A C 2.011 179.570 177.584 -0.043 0.000 1.159 226 A CA 1.562 53.585 52.037 -0.024 0.000 0.656 226 A CB -0.527 18.458 19.000 -0.024 0.000 0.800 226 A HN 0.551 nan 8.150 nan 0.000 0.453 227 G N -1.308 107.467 108.800 -0.042 0.000 3.042 227 G HA2 0.418 4.377 3.960 -0.000 0.000 0.212 227 G HA3 0.418 4.377 3.960 -0.000 0.000 0.212 227 G C 0.357 175.199 174.900 -0.096 0.000 1.166 227 G CA -0.195 44.867 45.100 -0.063 0.000 0.767 227 G HN 0.353 nan 8.290 nan 0.000 0.546 228 L N 0.442 121.607 121.223 -0.096 0.000 2.330 228 L HA 0.419 4.759 4.340 -0.000 0.000 0.271 228 L C -2.176 174.518 176.870 -0.293 0.000 1.013 228 L CA -2.178 52.551 54.840 -0.185 0.000 0.816 228 L CB 1.771 43.839 42.059 0.015 0.000 1.287 228 L HN -0.167 nan 8.230 nan 0.000 0.435 229 P HA 0.006 nan 4.420 nan 0.000 0.266 229 P C 0.153 177.288 177.300 -0.275 0.000 1.193 229 P CA -0.022 62.754 63.100 -0.541 0.000 0.770 229 P CB 0.748 31.843 31.700 -1.008 0.000 0.836 230 A N 2.197 124.928 122.820 -0.147 0.000 1.972 230 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 230 A C 2.002 179.609 177.584 0.038 0.000 1.169 230 A CA 1.929 53.945 52.037 -0.035 0.000 0.635 230 A CB -1.427 17.557 19.000 -0.027 0.000 0.810 230 A HN 0.609 nan 8.150 nan 0.000 0.446 231 S N -2.151 113.574 115.700 0.041 0.000 2.555 231 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 231 S C -0.042 174.812 174.600 0.422 0.000 0.978 231 S CA -0.144 58.168 58.200 0.186 0.000 0.934 231 S CB -0.379 62.937 63.200 0.194 0.000 0.766 231 S HN 0.484 nan 8.310 nan 0.000 0.533 232 W N 2.485 123.827 121.300 0.070 0.000 2.332 232 W HA 0.756 5.416 4.660 -0.000 0.000 0.306 232 W C 0.406 176.997 176.519 0.121 0.000 1.149 232 W CA -2.151 55.253 57.345 0.098 0.000 1.271 232 W CB -0.084 29.417 29.460 0.069 0.000 1.243 232 W HN 0.188 nan 8.180 nan 0.000 0.459 233 A N 2.923 125.963 122.820 0.367 0.000 2.407 233 A HA 0.652 4.972 4.320 -0.000 0.000 0.248 233 A C -0.583 177.254 177.584 0.422 0.000 1.082 233 A CA -0.280 51.943 52.037 0.310 0.000 0.785 233 A CB 0.496 19.625 19.000 0.215 0.000 1.020 233 A HN 0.426 nan 8.150 nan 0.000 0.489 234 V N 0.984 121.102 119.914 0.339 0.000 2.760 234 V HA 0.704 4.823 4.120 -0.000 0.000 0.309 234 V C 0.474 176.769 176.094 0.335 0.000 1.077 234 V CA -0.070 62.429 62.300 0.333 0.000 0.910 234 V CB 2.100 34.045 31.823 0.203 0.000 1.008 234 V HN 1.284 nan 8.190 nan 0.000 0.424 235 G N 2.794 111.847 108.800 0.422 0.000 2.530 235 G HA2 0.765 4.725 3.960 -0.000 0.000 0.316 235 G HA3 0.765 4.725 3.960 -0.000 0.000 0.316 235 G C -1.476 173.539 174.900 0.192 0.000 1.298 235 G CA -0.294 44.993 45.100 0.311 0.000 0.948 235 G HN 0.779 nan 8.290 nan 0.000 0.486 236 D N 0.301 120.781 120.400 0.134 0.000 2.599 236 D HA 0.561 5.201 4.640 -0.000 0.000 0.252 236 D C -1.392 174.956 176.300 0.080 0.000 1.232 236 D CA -0.882 53.174 54.000 0.093 0.000 0.819 236 D CB 2.646 43.489 40.800 0.072 0.000 1.401 236 D HN 0.282 nan 8.370 nan 0.000 0.429 237 K N 0.606 121.051 120.400 0.075 0.000 2.541 237 K HA 0.403 4.723 4.320 -0.000 0.000 0.250 237 K C -0.683 175.958 176.600 0.067 0.000 0.950 237 K CA -0.350 55.977 56.287 0.067 0.000 0.805 237 K CB 1.516 34.068 32.500 0.087 0.000 1.166 237 K HN 0.592 nan 8.250 nan 0.000 0.430 238 T N -0.106 114.472 114.554 0.040 0.000 2.847 238 T HA 0.810 5.159 4.350 -0.000 0.000 0.279 238 T C 0.356 175.073 174.700 0.028 0.000 0.984 238 T CA -0.593 61.528 62.100 0.035 0.000 0.988 238 T CB 1.475 70.344 68.868 0.001 0.000 1.040 238 T HN 0.582 nan 8.240 nan 0.000 0.528 239 G N -0.874 107.938 108.800 0.020 0.000 2.746 239 G HA2 0.692 4.652 3.960 -0.000 0.000 0.297 239 G HA3 0.692 4.652 3.960 -0.000 0.000 0.297 239 G C -1.479 173.403 174.900 -0.030 0.000 1.426 239 G CA -0.619 44.474 45.100 -0.012 0.000 0.989 239 G HN 1.055 nan 8.290 nan 0.000 0.520 240 A N 0.207 122.988 122.820 -0.064 0.000 2.449 240 A HA 1.036 5.356 4.320 -0.000 0.000 0.302 240 A C 0.159 177.710 177.584 -0.054 0.000 1.048 240 A CA -0.030 51.969 52.037 -0.062 0.000 0.708 240 A CB 2.036 20.968 19.000 -0.115 0.000 1.274 240 A HN 2.039 nan 8.150 nan 0.000 0.410 241 G N 0.041 108.830 108.800 -0.017 0.000 2.749 241 G HA2 0.565 4.525 3.960 -0.000 0.000 0.300 241 G HA3 0.565 4.525 3.960 -0.000 0.000 0.300 241 G C -1.507 173.415 174.900 0.038 0.000 1.352 241 G CA -0.601 44.504 45.100 0.009 0.000 0.789 241 G HN 0.570 nan 8.290 nan 0.000 0.509 242 D N -1.249 119.192 120.400 0.068 0.000 2.363 242 D HA 0.259 4.899 4.640 -0.000 0.000 0.240 242 D C 0.072 176.471 176.300 0.164 0.000 1.236 242 D CA 0.780 54.823 54.000 0.071 0.000 0.927 242 D CB 0.042 40.900 40.800 0.096 0.000 1.150 242 D HN 0.433 nan 8.370 nan 0.000 0.458 243 Y N -0.646 119.640 120.300 -0.022 0.000 3.929 243 Y HA -0.207 4.342 4.550 -0.000 0.000 0.225 243 Y C 1.336 177.206 175.900 -0.051 0.000 1.200 243 Y CA 0.668 58.743 58.100 -0.042 0.000 1.791 243 Y CB -1.705 36.719 38.460 -0.061 0.000 1.561 243 Y HN 0.701 nan 8.280 nan 0.000 0.657 244 G N 0.133 108.960 108.800 0.046 0.000 2.283 244 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.280 244 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.280 244 G C 0.191 175.132 174.900 0.068 0.000 1.029 244 G CA 0.548 45.681 45.100 0.054 0.000 0.840 244 G HN 0.549 nan 8.290 nan 0.000 0.505 245 T N 1.258 115.847 114.554 0.058 0.000 2.834 245 T HA 0.503 4.852 4.350 -0.000 0.000 0.298 245 T C 0.426 175.170 174.700 0.073 0.000 0.966 245 T CA 0.922 63.050 62.100 0.047 0.000 1.141 245 T CB 1.007 69.889 68.868 0.024 0.000 0.905 245 T HN 0.336 nan 8.240 nan 0.000 0.535 246 T N 5.208 119.847 114.554 0.141 0.000 2.949 246 T HA 0.479 4.828 4.350 -0.000 0.000 0.300 246 T C -0.564 174.235 174.700 0.165 0.000 0.988 246 T CA -0.964 61.225 62.100 0.148 0.000 0.993 246 T CB 0.880 69.873 68.868 0.208 0.000 0.984 246 T HN 0.406 nan 8.240 nan 0.000 0.442 247 N N 1.938 120.705 118.700 0.112 0.000 2.262 247 N HA 0.730 5.470 4.740 -0.000 0.000 0.295 247 N C -1.630 173.977 175.510 0.160 0.000 1.161 247 N CA -0.641 52.519 53.050 0.184 0.000 0.767 247 N CB 2.451 40.990 38.487 0.088 0.000 1.499 247 N HN 0.622 nan 8.380 nan 0.000 0.476 248 D N 0.387 120.904 120.400 0.195 0.000 2.886 248 D HA 0.451 5.091 4.640 -0.000 0.000 0.216 248 D C -1.191 175.157 176.300 0.081 0.000 1.256 248 D CA -0.479 53.589 54.000 0.113 0.000 0.844 248 D CB 1.470 42.306 40.800 0.060 0.000 1.669 248 D HN 0.485 nan 8.370 nan 0.000 0.513 249 I N -0.223 120.390 120.570 0.073 0.000 2.545 249 I HA 0.981 5.151 4.170 -0.000 0.000 0.292 249 I C -1.248 174.882 176.117 0.022 0.000 1.040 249 I CA -0.833 60.479 61.300 0.019 0.000 1.068 249 I CB 2.043 40.070 38.000 0.045 0.000 1.251 249 I HN 0.417 nan 8.210 nan 0.000 0.424 250 A N 5.056 127.867 122.820 -0.014 0.000 2.515 250 A HA 0.721 5.040 4.320 -0.000 0.000 0.298 250 A C -1.505 176.026 177.584 -0.089 0.000 1.059 250 A CA -0.680 51.350 52.037 -0.011 0.000 0.698 250 A CB 2.031 21.036 19.000 0.008 0.000 1.289 250 A HN 0.805 nan 8.150 nan 0.000 0.404 251 V N 3.078 122.912 119.914 -0.134 0.000 2.472 251 V HA 0.745 4.864 4.120 -0.000 0.000 0.290 251 V C -0.872 174.896 176.094 -0.542 0.000 1.037 251 V CA -0.571 61.471 62.300 -0.430 0.000 0.908 251 V CB 1.035 32.520 31.823 -0.562 0.000 0.985 251 V HN 0.659 nan 8.190 nan 0.000 0.454 252 I N 6.671 126.846 120.570 -0.659 0.000 2.466 252 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 252 I C -0.975 174.838 176.117 -0.507 0.000 1.026 252 I CA -0.353 60.743 61.300 -0.339 0.000 1.078 252 I CB 1.919 39.807 38.000 -0.188 0.000 1.249 252 I HN 0.548 nan 8.210 nan 0.000 0.429 253 W N 7.403 128.646 121.300 -0.094 0.000 2.363 253 W HA 0.348 5.007 4.660 -0.001 0.000 0.314 253 W C -2.635 173.791 176.519 -0.157 0.000 0.994 253 W CA -1.727 55.543 57.345 -0.124 0.000 1.449 253 W CB 1.486 30.915 29.460 -0.050 0.000 1.248 253 W HN 0.129 nan 8.180 nan 0.000 0.409 254 P HA -0.039 nan 4.420 nan 0.000 0.270 254 P C 0.897 178.240 177.300 0.073 0.000 1.223 254 P CA 0.316 63.267 63.100 -0.249 0.000 0.785 254 P CB 1.178 32.545 31.700 -0.555 0.000 0.923 255 E N 1.321 121.633 120.200 0.187 0.000 2.150 255 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 255 E C 0.477 177.111 176.600 0.058 0.000 0.985 255 E CA 1.649 58.129 56.400 0.133 0.000 0.814 255 E CB -0.237 29.555 29.700 0.154 0.000 0.752 255 E HN 0.304 nan 8.360 nan 0.000 0.466 256 N N -0.678 118.045 118.700 0.038 0.000 2.184 256 N HA 0.109 4.849 4.740 -0.000 0.000 0.234 256 N C -0.907 174.291 175.510 -0.521 0.000 1.282 256 N CA -0.007 52.941 53.050 -0.170 0.000 0.877 256 N CB 0.596 38.986 38.487 -0.163 0.000 1.184 256 N HN 0.132 nan 8.380 nan 0.000 0.510 257 H N -0.284 118.764 119.070 -0.036 0.000 2.949 257 H HA 0.646 5.202 4.556 -0.000 0.000 0.356 257 H C -0.381 174.878 175.328 -0.116 0.000 1.212 257 H CA -0.697 55.303 56.048 -0.081 0.000 1.136 257 H CB 1.243 30.936 29.762 -0.115 0.000 1.869 257 H HN 0.032 nan 8.280 nan 0.000 0.556 258 A N 1.596 124.419 122.820 0.006 0.000 2.425 258 A HA 0.361 4.681 4.320 -0.000 0.000 0.242 258 A C -2.266 175.219 177.584 -0.165 0.000 1.077 258 A CA -1.081 50.919 52.037 -0.062 0.000 0.781 258 A CB -0.476 18.493 19.000 -0.052 0.000 1.020 258 A HN 0.465 nan 8.150 nan 0.000 0.494 259 P HA 0.270 nan 4.420 nan 0.000 0.270 259 P C -0.871 176.213 177.300 -0.361 0.000 1.223 259 P CA 0.038 62.903 63.100 -0.392 0.000 0.785 259 P CB 0.318 31.720 31.700 -0.497 0.000 0.923 260 L N 1.373 122.339 121.223 -0.427 0.000 2.341 260 L HA 0.551 4.891 4.340 -0.000 0.000 0.267 260 L C -0.312 176.369 176.870 -0.315 0.000 1.009 260 L CA -0.858 53.791 54.840 -0.319 0.000 0.819 260 L CB 1.588 43.468 42.059 -0.298 0.000 1.323 260 L HN 0.082 nan 8.230 nan 0.000 0.425 261 V N 3.230 123.011 119.914 -0.221 0.000 2.487 261 V HA 0.579 4.699 4.120 -0.000 0.000 0.298 261 V C -0.671 175.343 176.094 -0.133 0.000 1.028 261 V CA -0.593 61.595 62.300 -0.187 0.000 0.860 261 V CB 2.455 34.183 31.823 -0.158 0.000 0.991 261 V HN 0.550 nan 8.190 nan 0.000 0.427 262 L N 6.264 127.417 121.223 -0.117 0.000 2.438 262 L HA 0.790 5.130 4.340 -0.000 0.000 0.270 262 L C -0.988 175.813 176.870 -0.114 0.000 0.972 262 L CA -0.162 54.620 54.840 -0.097 0.000 0.831 262 L CB 2.119 44.142 42.059 -0.060 0.000 1.273 262 L HN 0.420 nan 8.230 nan 0.000 0.405 263 V N 3.278 123.092 119.914 -0.167 0.000 2.448 263 V HA 0.696 4.816 4.120 -0.000 0.000 0.295 263 V C -0.239 175.673 176.094 -0.304 0.000 1.025 263 V CA -0.234 61.896 62.300 -0.283 0.000 0.859 263 V CB 1.977 33.541 31.823 -0.432 0.000 0.988 263 V HN 0.862 nan 8.190 nan 0.000 0.431 264 T N 1.833 116.240 114.554 -0.246 0.000 2.847 264 T HA 0.702 5.051 4.350 -0.000 0.000 0.291 264 T C -1.207 173.496 174.700 0.005 0.000 0.998 264 T CA -0.609 61.406 62.100 -0.141 0.000 0.967 264 T CB 0.918 69.756 68.868 -0.050 0.000 0.954 264 T HN 0.283 nan 8.240 nan 0.000 0.441 265 Y N 2.362 122.530 120.300 -0.220 0.000 2.429 265 Y HA 0.801 5.351 4.550 -0.000 0.000 0.342 265 Y C -0.758 175.081 175.900 -0.101 0.000 1.004 265 Y CA -2.438 55.488 58.100 -0.291 0.000 1.075 265 Y CB 2.005 39.993 38.460 -0.787 0.000 1.214 265 Y HN 0.827 nan 8.280 nan 0.000 0.455 266 F N 1.267 121.268 119.950 0.085 0.000 2.596 266 F HA 0.614 5.140 4.527 -0.001 0.000 0.311 266 F C -0.850 175.067 175.800 0.195 0.000 1.116 266 F CA -0.406 57.689 58.000 0.158 0.000 0.957 266 F CB 2.087 41.143 39.000 0.093 0.000 1.250 266 F HN 0.412 nan 8.300 nan 0.000 0.444 267 T N 4.159 118.391 114.554 -0.537 0.000 2.843 267 T HA 0.585 4.935 4.350 -0.000 0.000 0.302 267 T C -1.697 172.651 174.700 -0.587 0.000 1.232 267 T CA -0.368 61.490 62.100 -0.402 0.000 1.009 267 T CB 1.868 70.685 68.868 -0.084 0.000 1.254 267 T HN 0.740 nan 8.240 nan 0.000 0.504 268 Q N 1.239 120.875 119.800 -0.273 0.000 2.451 268 Q HA 0.400 4.740 4.340 -0.000 0.000 0.281 268 Q C -1.956 174.067 176.000 0.037 0.000 1.099 268 Q CA -2.141 53.566 55.803 -0.160 0.000 0.806 268 Q CB 2.368 31.052 28.738 -0.091 0.000 1.419 268 Q HN 0.324 nan 8.270 nan 0.000 0.427 269 P HA -0.105 nan 4.420 nan 0.000 0.225 269 P C -0.575 176.868 177.300 0.238 0.000 1.156 269 P CA 0.985 64.154 63.100 0.116 0.000 0.787 269 P CB 0.427 32.160 31.700 0.054 0.000 0.802 270 Q N -0.293 119.585 119.800 0.130 0.000 2.278 270 Q HA 0.188 4.528 4.340 -0.000 0.000 0.257 270 Q C 1.081 176.907 176.000 -0.290 0.000 0.928 270 Q CA -0.292 55.504 55.803 -0.010 0.000 0.932 270 Q CB 1.290 30.013 28.738 -0.024 0.000 1.221 270 Q HN 0.085 nan 8.270 nan 0.000 0.434 271 Q N 1.925 121.292 119.800 -0.722 0.000 2.152 271 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 271 Q C 0.534 176.206 176.000 -0.545 0.000 0.985 271 Q CA 2.136 57.172 55.803 -1.278 0.000 0.863 271 Q CB 0.269 28.475 28.738 -0.887 0.000 0.904 271 Q HN 0.742 nan 8.270 nan 0.000 0.422 272 D N -0.687 119.540 120.400 -0.289 0.000 2.328 272 D HA 0.140 4.780 4.640 -0.000 0.000 0.221 272 D C -0.088 176.163 176.300 -0.083 0.000 1.072 272 D CA 0.315 54.227 54.000 -0.145 0.000 0.850 272 D CB -0.233 40.510 40.800 -0.094 0.000 0.922 272 D HN 0.288 nan 8.370 nan 0.000 0.516 273 A N 0.369 123.139 122.820 -0.083 0.000 2.561 273 A HA 0.413 4.733 4.320 -0.000 0.000 0.234 273 A C 0.960 178.552 177.584 0.013 0.000 1.055 273 A CA 0.210 52.239 52.037 -0.013 0.000 0.756 273 A CB -0.116 18.891 19.000 0.011 0.000 0.986 273 A HN 0.493 nan 8.150 nan 0.000 0.505 274 K N 1.270 121.691 120.400 0.036 0.000 2.202 274 K HA 0.629 4.948 4.320 -0.000 0.000 0.264 274 K C 0.697 177.341 176.600 0.073 0.000 1.010 274 K CA 0.243 56.556 56.287 0.045 0.000 0.940 274 K CB -0.372 32.153 32.500 0.042 0.000 0.983 274 K HN 2.045 nan 8.250 nan 0.000 0.475 275 S N 0.847 116.583 115.700 0.060 0.000 2.568 275 S HA 0.378 4.848 4.470 -0.000 0.000 0.282 275 S C 0.455 175.110 174.600 0.092 0.000 1.338 275 S CA 0.012 58.259 58.200 0.078 0.000 1.045 275 S CB 0.043 63.263 63.200 0.034 0.000 0.873 275 S HN 0.529 nan 8.310 nan 0.000 0.516 276 R N 1.932 122.510 120.500 0.129 0.000 2.681 276 R HA 0.167 4.507 4.340 -0.000 0.000 0.277 276 R C 0.205 176.498 176.300 -0.011 0.000 1.563 276 R CA -0.367 55.770 56.100 0.061 0.000 1.673 276 R CB 0.508 30.858 30.300 0.084 0.000 1.258 276 R HN 0.719 nan 8.270 nan 0.000 0.650 277 K N 1.279 121.677 120.400 -0.003 0.000 2.147 277 K HA -0.198 4.122 4.320 -0.000 0.000 0.205 277 K C 2.198 178.765 176.600 -0.055 0.000 1.049 277 K CA 1.915 58.191 56.287 -0.018 0.000 0.936 277 K CB 0.230 32.724 32.500 -0.010 0.000 0.722 277 K HN 0.513 nan 8.250 nan 0.000 0.446 278 E N 0.954 121.113 120.200 -0.068 0.000 2.204 278 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 278 E C 1.979 178.500 176.600 -0.132 0.000 0.990 278 E CA 1.344 57.694 56.400 -0.082 0.000 0.821 278 E CB -0.869 28.790 29.700 -0.068 0.000 0.750 278 E HN 0.114 nan 8.360 nan 0.000 0.477 279 V N 0.831 120.619 119.914 -0.210 0.000 2.407 279 V HA -0.219 3.900 4.120 -0.000 0.000 0.248 279 V C 2.671 178.621 176.094 -0.239 0.000 1.055 279 V CA 1.769 63.871 62.300 -0.330 0.000 1.049 279 V CB -0.405 30.978 31.823 -0.733 0.000 0.662 279 V HN 0.588 nan 8.190 nan 0.000 0.455 280 L N -0.039 121.088 121.223 -0.161 0.000 2.072 280 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 280 L C 2.756 179.582 176.870 -0.073 0.000 1.079 280 L CA 1.416 56.204 54.840 -0.088 0.000 0.752 280 L CB -0.931 41.111 42.059 -0.028 0.000 0.906 280 L HN 0.338 nan 8.230 nan 0.000 0.436 281 A N 0.439 123.217 122.820 -0.070 0.000 1.902 281 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 281 A C 2.550 180.091 177.584 -0.072 0.000 1.181 281 A CA 1.790 53.792 52.037 -0.059 0.000 0.623 281 A CB -0.631 18.337 19.000 -0.053 0.000 0.818 281 A HN 0.391 nan 8.150 nan 0.000 0.443 282 A N -0.258 122.507 122.820 -0.092 0.000 1.898 282 A HA 0.216 4.536 4.320 -0.000 0.000 0.216 282 A C 2.489 180.015 177.584 -0.097 0.000 1.181 282 A CA 1.921 53.901 52.037 -0.096 0.000 0.620 282 A CB -0.943 17.990 19.000 -0.111 0.000 0.819 282 A HN 1.011 nan 8.150 nan 0.000 0.442 283 A N -0.014 122.740 122.820 -0.109 0.000 1.902 283 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 283 A C 2.507 180.050 177.584 -0.069 0.000 1.181 283 A CA 2.035 54.011 52.037 -0.101 0.000 0.623 283 A CB -1.042 17.893 19.000 -0.108 0.000 0.818 283 A HN 1.051 nan 8.150 nan 0.000 0.443 284 A N -0.252 122.536 122.820 -0.054 0.000 1.908 284 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 284 A C 2.257 179.827 177.584 -0.022 0.000 1.181 284 A CA 2.553 54.575 52.037 -0.025 0.000 0.627 284 A CB -0.682 18.311 19.000 -0.011 0.000 0.818 284 A HN 0.491 nan 8.150 nan 0.000 0.445 285 K N -0.139 120.232 120.400 -0.048 0.000 2.026 285 K HA -0.062 4.257 4.320 -0.000 0.000 0.208 285 K C 1.896 178.466 176.600 -0.051 0.000 1.048 285 K CA 1.479 57.730 56.287 -0.061 0.000 0.929 285 K CB -0.938 31.517 32.500 -0.075 0.000 0.713 285 K HN 0.582 nan 8.250 nan 0.000 0.439 286 I N 1.374 121.912 120.570 -0.055 0.000 2.163 286 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 286 I C 2.421 178.520 176.117 -0.031 0.000 1.085 286 I CA 1.997 63.266 61.300 -0.051 0.000 1.347 286 I CB -0.372 37.586 38.000 -0.070 0.000 1.044 286 I HN 0.312 nan 8.210 nan 0.000 0.408 287 V N -2.334 117.566 119.914 -0.023 0.000 2.871 287 V HA -0.074 4.046 4.120 -0.000 0.000 0.256 287 V C 2.029 178.137 176.094 0.023 0.000 1.082 287 V CA 1.728 64.025 62.300 -0.004 0.000 1.105 287 V CB -1.194 30.624 31.823 -0.008 0.000 0.713 287 V HN 0.593 nan 8.190 nan 0.000 0.473 288 T N -3.745 110.836 114.554 0.044 0.000 3.023 288 T HA 0.177 4.527 4.350 -0.000 0.000 0.253 288 T C 1.540 176.289 174.700 0.081 0.000 1.038 288 T CA 0.645 62.818 62.100 0.122 0.000 0.962 288 T CB 0.148 69.175 68.868 0.265 0.000 1.018 288 T HN 0.528 nan 8.240 nan 0.000 0.521 289 E N 1.499 121.704 120.200 0.008 0.000 2.130 289 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 289 E C 2.169 178.763 176.600 -0.010 0.000 0.998 289 E CA 1.349 57.733 56.400 -0.027 0.000 0.806 289 E CB -0.663 29.015 29.700 -0.036 0.000 0.738 289 E HN 0.679 nan 8.360 nan 0.000 0.459 290 G N -0.409 108.396 108.800 0.008 0.000 2.679 290 G HA2 0.110 4.070 3.960 -0.000 0.000 0.212 290 G HA3 0.110 4.070 3.960 -0.000 0.000 0.212 290 G C 0.179 175.089 174.900 0.016 0.000 1.137 290 G CA 0.269 45.373 45.100 0.007 0.000 0.787 290 G HN 0.216 nan 8.290 nan 0.000 0.534 291 L N 0.000 121.258 121.223 0.059 0.000 2.949 291 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 291 L CA 0.000 54.899 54.840 0.099 0.000 0.813 291 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 291 L HN 0.000 nan 8.230 nan 0.000 0.502