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 1z1g_1_D DATA FIRST_RESID 10 DATA SEQUENCE RDLPPNLYIR NNGYYCYRDP RTGKEFGLGR DRRIAITEAI QANIELFSGH DATA SEQUENCE KHKPLTARIN SDNSVTLHSW LDRYEKILAS RGIKQKTLIN YXSKIKAIRR DATA SEQUENCE GLPDAPLEDI TTKEIAAXLN GYIDEGKAAS AKLIRSTLSD AFREAIAEGH DATA SEQUENCE ITTNHVAATR AAKSEVRRSR LTADEYLKIY QAAESSPCWL RLAXELAVVT DATA SEQUENCE GQRVGDLCEX KWSDIVDGYL YVEQSKTGVK IAIPTALHID ALGISXKETL DATA SEQUENCE DKCKEILGGE TIIASTRREP LSSGTVSRYF XRARKASGLS FEGDPPTFHE DATA SEQUENCE LRSLSARLYE KQISDKFAQH LLGHKSDTXX XXXXXXXXXE WDKIEIK 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.300 176.300 -0.001 0.000 0.893 10 R CA 0.000 56.106 56.100 0.010 0.000 0.921 10 R CB 0.000 30.311 30.300 0.019 0.000 0.687 11 D N 1.150 121.545 120.400 -0.008 0.000 2.474 11 D HA 0.117 4.757 4.640 0.001 0.000 0.213 11 D C 0.199 176.476 176.300 -0.039 0.000 1.120 11 D CA 0.060 54.046 54.000 -0.024 0.000 0.836 11 D CB 0.463 41.243 40.800 -0.035 0.000 1.019 11 D HN 0.219 nan 8.370 nan 0.000 0.507 12 L N 4.112 125.317 121.223 -0.030 0.000 2.600 12 L HA 0.160 4.500 4.340 0.001 0.000 0.278 12 L C -1.685 175.152 176.870 -0.055 0.000 1.139 12 L CA -0.997 53.813 54.840 -0.050 0.000 0.933 12 L CB -0.392 41.655 42.059 -0.020 0.000 1.266 12 L HN -0.177 nan 8.230 nan 0.000 0.471 13 P HA 0.169 nan 4.420 nan 0.000 0.270 13 P C -2.578 174.669 177.300 -0.089 0.000 1.223 13 P CA -1.268 61.785 63.100 -0.079 0.000 0.785 13 P CB -0.123 31.516 31.700 -0.102 0.000 0.923 14 P HA -0.027 nan 4.420 nan 0.000 0.269 14 P C 0.393 177.673 177.300 -0.033 0.000 1.209 14 P CA 0.242 63.338 63.100 -0.007 0.000 0.776 14 P CB 0.059 31.791 31.700 0.054 0.000 0.876 15 N N -1.882 116.781 118.700 -0.062 0.000 2.809 15 N HA -0.243 4.497 4.740 0.001 0.000 0.244 15 N C -0.275 174.720 175.510 -0.858 0.000 1.018 15 N CA 0.701 53.634 53.050 -0.196 0.000 0.917 15 N CB -1.879 36.810 38.487 0.337 0.000 1.130 15 N HN 0.356 nan 8.380 nan 0.000 0.591 16 L N 0.756 121.549 121.223 -0.717 0.000 2.295 16 L HA 0.509 4.850 4.340 0.001 0.000 0.285 16 L C -0.542 175.911 176.870 -0.696 0.000 1.035 16 L CA -0.701 53.837 54.840 -0.503 0.000 0.806 16 L CB 0.751 42.691 42.059 -0.199 0.000 1.214 16 L HN 0.086 nan 8.230 nan 0.000 0.426 17 Y N 4.694 125.086 120.300 0.154 0.000 2.570 17 Y HA 0.585 5.135 4.550 0.001 0.000 0.345 17 Y C -0.253 175.757 175.900 0.182 0.000 1.014 17 Y CA -0.953 57.222 58.100 0.124 0.000 1.063 17 Y CB 1.870 40.377 38.460 0.079 0.000 1.272 17 Y HN 0.418 nan 8.280 nan 0.000 0.477 18 I N 1.673 122.441 120.570 0.330 0.000 2.846 18 I HA 0.507 4.677 4.170 0.001 0.000 0.307 18 I C -0.822 175.439 176.117 0.239 0.000 1.053 18 I CA -1.035 60.469 61.300 0.340 0.000 1.050 18 I CB 1.861 40.075 38.000 0.356 0.000 1.239 18 I HN 0.649 nan 8.210 nan 0.000 0.439 19 R N 3.452 124.083 120.500 0.218 0.000 2.810 19 R HA 0.283 4.624 4.340 0.001 0.000 0.245 19 R C 0.520 176.878 176.300 0.096 0.000 1.168 19 R CA -0.461 55.720 56.100 0.135 0.000 1.096 19 R CB 1.068 31.434 30.300 0.110 0.000 1.259 19 R HN 0.720 nan 8.270 nan 0.000 0.518 20 N N 0.728 119.465 118.700 0.061 0.000 2.272 20 N HA -0.194 4.547 4.740 0.001 0.000 0.185 20 N C 1.074 176.606 175.510 0.036 0.000 1.014 20 N CA 0.967 54.043 53.050 0.042 0.000 0.870 20 N CB 0.059 38.561 38.487 0.025 0.000 0.975 20 N HN 0.477 nan 8.380 nan 0.000 0.433 21 N N 0.129 118.856 118.700 0.044 0.000 2.333 21 N HA -0.077 4.663 4.740 0.001 0.000 0.178 21 N C 0.463 175.967 175.510 -0.010 0.000 1.018 21 N CA 1.260 54.325 53.050 0.025 0.000 0.882 21 N CB 0.343 38.864 38.487 0.056 0.000 0.984 21 N HN 0.258 nan 8.380 nan 0.000 0.434 22 G N 0.401 109.194 108.800 -0.012 0.000 2.427 22 G HA2 -0.220 3.740 3.960 0.001 0.000 0.193 22 G HA3 -0.220 3.740 3.960 0.001 0.000 0.193 22 G C -1.008 173.730 174.900 -0.270 0.000 1.086 22 G CA -0.295 44.731 45.100 -0.122 0.000 0.818 22 G HN 0.465 nan 8.290 nan 0.000 0.490 23 Y N 0.587 120.775 120.300 -0.186 0.000 2.341 23 Y HA 0.661 5.211 4.550 0.000 0.000 0.337 23 Y C 0.222 176.118 175.900 -0.007 0.000 1.014 23 Y CA -1.123 56.878 58.100 -0.165 0.000 1.111 23 Y CB 1.092 39.526 38.460 -0.044 0.000 1.194 23 Y HN 0.239 nan 8.280 nan 0.000 0.462 24 Y N 5.163 125.616 120.300 0.255 0.000 2.320 24 Y HA 0.475 5.025 4.550 0.000 0.000 0.334 24 Y C 0.056 176.275 175.900 0.532 0.000 1.055 24 Y CA -0.943 57.342 58.100 0.309 0.000 1.143 24 Y CB 0.854 39.351 38.460 0.063 0.000 1.193 24 Y HN 0.660 nan 8.280 nan 0.000 0.477 25 C N 1.941 121.546 119.300 0.509 0.000 2.698 25 C HA 0.512 4.973 4.460 0.001 0.000 0.309 25 C C -1.211 173.961 174.990 0.303 0.000 1.186 25 C CA -1.419 57.812 59.018 0.353 0.000 1.474 25 C CB 0.541 28.386 27.740 0.174 0.000 2.020 25 C HN 0.764 nan 8.230 nan 0.000 0.474 26 Y N 2.073 122.473 120.300 0.167 0.000 2.331 26 Y HA 0.602 5.152 4.550 0.001 0.000 0.338 26 Y C 0.274 176.321 175.900 0.245 0.000 0.976 26 Y CA -0.883 57.288 58.100 0.117 0.000 1.137 26 Y CB 0.628 39.171 38.460 0.138 0.000 1.172 26 Y HN 0.888 nan 8.280 nan 0.000 0.478 27 R N 4.895 124.960 120.500 -0.725 0.000 2.229 27 R HA 0.161 4.502 4.340 0.001 0.000 0.332 27 R C -0.996 174.877 176.300 -0.711 0.000 0.989 27 R CA -0.699 55.184 56.100 -0.362 0.000 0.842 27 R CB 0.437 30.903 30.300 0.276 0.000 1.119 27 R HN 0.752 nan 8.270 nan 0.000 0.456 28 D N 6.399 126.573 120.400 -0.376 0.000 2.382 28 D HA 0.024 4.664 4.640 0.001 0.000 0.259 28 D C -1.477 174.816 176.300 -0.012 0.000 1.224 28 D CA -1.980 51.944 54.000 -0.126 0.000 0.894 28 D CB 1.456 42.314 40.800 0.097 0.000 1.127 28 D HN 0.307 nan 8.370 nan 0.000 0.487 29 P HA -0.097 nan 4.420 nan 0.000 0.221 29 P C 1.267 178.591 177.300 0.041 0.000 1.150 29 P CA 0.687 63.822 63.100 0.060 0.000 0.800 29 P CB 0.529 32.287 31.700 0.098 0.000 0.787 30 R N 0.057 120.583 120.500 0.044 0.000 2.075 30 R HA -0.090 4.250 4.340 0.001 0.000 0.230 30 R C 2.689 179.004 176.300 0.025 0.000 1.140 30 R CA 2.549 58.666 56.100 0.028 0.000 0.928 30 R CB -1.469 28.848 30.300 0.028 0.000 0.834 30 R HN 0.309 nan 8.270 nan 0.000 0.429 31 T N -3.272 111.306 114.554 0.041 0.000 2.852 31 T HA 0.089 4.440 4.350 0.001 0.000 0.256 31 T C 1.522 176.240 174.700 0.030 0.000 1.038 31 T CA 1.400 63.525 62.100 0.041 0.000 1.141 31 T CB 0.333 69.241 68.868 0.066 0.000 0.869 31 T HN 0.487 nan 8.240 nan 0.000 0.439 32 G N 0.912 109.732 108.800 0.033 0.000 2.229 32 G HA2 -0.097 3.864 3.960 0.001 0.000 0.189 32 G HA3 -0.097 3.864 3.960 0.001 0.000 0.189 32 G C -0.125 174.757 174.900 -0.030 0.000 1.000 32 G CA -0.220 44.877 45.100 -0.005 0.000 0.663 32 G HN 0.633 nan 8.290 nan 0.000 0.493 33 K N 1.881 122.298 120.400 0.028 0.000 2.298 33 K HA 0.502 4.822 4.320 0.001 0.000 0.280 33 K C 0.440 176.887 176.600 -0.255 0.000 1.032 33 K CA -0.086 56.173 56.287 -0.047 0.000 0.958 33 K CB 1.091 33.703 32.500 0.186 0.000 0.978 33 K HN 0.534 nan 8.250 nan 0.000 0.472 34 E N 1.785 121.554 120.200 -0.718 0.000 2.250 34 E HA 0.433 4.784 4.350 0.001 0.000 0.269 34 E C -0.583 174.905 176.600 -1.854 0.000 1.018 34 E CA -0.593 55.360 56.400 -0.746 0.000 0.873 34 E CB 0.876 30.363 29.700 -0.355 0.000 1.134 34 E HN 0.274 nan 8.360 nan 0.000 0.403 35 F N -0.546 119.420 119.950 0.026 0.000 2.556 35 F HA 0.392 4.920 4.527 0.001 0.000 0.314 35 F C 0.676 176.569 175.800 0.156 0.000 1.106 35 F CA -0.946 57.107 58.000 0.089 0.000 0.911 35 F CB 1.929 40.995 39.000 0.110 0.000 1.190 35 F HN 0.424 nan 8.300 nan 0.000 0.448 36 G N 2.571 111.551 108.800 0.301 0.000 2.372 36 G HA2 0.516 4.476 3.960 0.001 0.000 0.283 36 G HA3 0.516 4.476 3.960 0.001 0.000 0.283 36 G C 0.149 175.273 174.900 0.374 0.000 1.177 36 G CA -0.425 44.872 45.100 0.328 0.000 0.842 36 G HN 0.661 nan 8.290 nan 0.000 0.503 37 L N 1.698 123.185 121.223 0.440 0.000 2.919 37 L HA 0.560 4.900 4.340 0.001 0.000 0.169 37 L C 1.299 178.258 176.870 0.148 0.000 1.228 37 L CA 0.610 55.609 54.840 0.265 0.000 0.862 37 L CB -0.397 41.819 42.059 0.261 0.000 1.313 37 L HN 0.740 nan 8.230 nan 0.000 0.526 38 G N -0.681 108.117 108.800 -0.003 0.000 2.392 38 G HA2 0.134 4.095 3.960 0.001 0.000 0.260 38 G HA3 0.134 4.095 3.960 0.001 0.000 0.260 38 G C -0.427 174.220 174.900 -0.422 0.000 1.226 38 G CA -0.364 44.632 45.100 -0.174 0.000 0.913 38 G HN -0.040 nan 8.290 nan 0.000 0.483 39 R N -0.078 120.244 120.500 -0.297 0.000 2.282 39 R HA 0.181 4.522 4.340 0.001 0.000 0.195 39 R C -0.528 175.647 176.300 -0.207 0.000 0.909 39 R CA 0.222 56.081 56.100 -0.400 0.000 1.039 39 R CB 0.200 30.313 30.300 -0.311 0.000 1.015 39 R HN 0.465 nan 8.270 nan 0.000 0.513 40 D N 1.121 121.553 120.400 0.054 0.000 2.396 40 D HA 0.044 4.685 4.640 0.001 0.000 0.225 40 D C 0.398 176.901 176.300 0.339 0.000 1.121 40 D CA -0.156 53.948 54.000 0.173 0.000 0.853 40 D CB 1.648 42.490 40.800 0.070 0.000 1.043 40 D HN 0.057 nan 8.370 nan 0.000 0.500 41 R N 2.930 123.736 120.500 0.511 0.000 2.133 41 R HA -0.239 4.102 4.340 0.001 0.000 0.245 41 R C 2.019 178.274 176.300 -0.075 0.000 1.137 41 R CA 1.471 57.622 56.100 0.085 0.000 0.947 41 R CB 0.040 30.423 30.300 0.139 0.000 0.865 41 R HN 0.358 nan 8.270 nan 0.000 0.437 42 R N 0.007 120.509 120.500 0.003 0.000 2.112 42 R HA -0.173 4.167 4.340 0.001 0.000 0.242 42 R C 2.286 178.570 176.300 -0.028 0.000 1.137 42 R CA 1.903 57.992 56.100 -0.018 0.000 0.944 42 R CB -0.288 30.014 30.300 0.004 0.000 0.857 42 R HN 0.280 nan 8.270 nan 0.000 0.435 43 I N 0.629 121.200 120.570 0.001 0.000 2.394 43 I HA -0.153 4.017 4.170 0.001 0.000 0.251 43 I C 2.324 178.426 176.117 -0.025 0.000 1.136 43 I CA 1.213 62.512 61.300 -0.003 0.000 1.425 43 I CB -1.216 36.797 38.000 0.021 0.000 1.079 43 I HN 0.277 nan 8.210 nan 0.000 0.425 44 A N 1.047 123.839 122.820 -0.048 0.000 1.835 44 A HA -0.226 4.094 4.320 0.001 0.000 0.215 44 A C 2.287 179.776 177.584 -0.159 0.000 1.199 44 A CA 1.599 53.567 52.037 -0.115 0.000 0.615 44 A CB -0.975 17.794 19.000 -0.386 0.000 0.838 44 A HN 0.262 nan 8.150 nan 0.000 0.444 45 I N 0.497 120.946 120.570 -0.202 0.000 2.113 45 I HA -0.338 3.833 4.170 0.001 0.000 0.242 45 I C 2.751 178.793 176.117 -0.125 0.000 1.057 45 I CA 2.463 63.662 61.300 -0.169 0.000 1.314 45 I CB -0.659 37.255 38.000 -0.144 0.000 1.022 45 I HN 0.499 nan 8.210 nan 0.000 0.408 46 T N -0.730 113.768 114.554 -0.093 0.000 2.570 46 T HA -0.305 4.045 4.350 0.001 0.000 0.266 46 T C 1.839 176.488 174.700 -0.085 0.000 1.071 46 T CA 1.805 63.861 62.100 -0.073 0.000 1.172 46 T CB -0.533 68.307 68.868 -0.047 0.000 0.864 46 T HN 0.422 nan 8.240 nan 0.000 0.421 47 E N 0.851 121.002 120.200 -0.081 0.000 2.274 47 E HA 0.016 4.366 4.350 0.001 0.000 0.194 47 E C 2.463 178.973 176.600 -0.150 0.000 0.996 47 E CA 0.593 56.941 56.400 -0.087 0.000 0.840 47 E CB -0.175 29.495 29.700 -0.050 0.000 0.772 47 E HN 0.535 nan 8.360 nan 0.000 0.491 48 A N 1.472 124.183 122.820 -0.182 0.000 1.835 48 A HA -0.191 4.129 4.320 0.001 0.000 0.215 48 A C 2.123 179.545 177.584 -0.270 0.000 1.199 48 A CA 1.178 53.041 52.037 -0.291 0.000 0.615 48 A CB -0.681 18.173 19.000 -0.243 0.000 0.838 48 A HN 0.195 nan 8.150 nan 0.000 0.444 49 I N -0.445 120.022 120.570 -0.173 0.000 2.286 49 I HA -0.290 3.880 4.170 0.001 0.000 0.248 49 I C 2.675 178.716 176.117 -0.127 0.000 1.115 49 I CA 1.125 62.346 61.300 -0.133 0.000 1.392 49 I CB -0.579 37.369 38.000 -0.086 0.000 1.065 49 I HN 0.408 nan 8.210 nan 0.000 0.418 50 Q N 0.822 120.551 119.800 -0.118 0.000 2.103 50 Q HA -0.310 4.030 4.340 0.001 0.000 0.213 50 Q C 2.453 178.388 176.000 -0.108 0.000 1.008 50 Q CA 2.409 58.154 55.803 -0.096 0.000 0.879 50 Q CB -0.611 28.077 28.738 -0.083 0.000 0.946 50 Q HN 0.634 nan 8.270 nan 0.000 0.413 51 A N 1.120 123.835 122.820 -0.176 0.000 1.940 51 A HA -0.187 4.133 4.320 0.001 0.000 0.219 51 A C 1.683 179.197 177.584 -0.116 0.000 1.176 51 A CA 1.759 53.679 52.037 -0.195 0.000 0.631 51 A CB -0.396 18.292 19.000 -0.519 0.000 0.814 51 A HN 0.351 nan 8.150 nan 0.000 0.446 52 N N -0.309 118.311 118.700 -0.133 0.000 2.467 52 N HA 0.083 4.823 4.740 0.001 0.000 0.184 52 N C 1.287 176.780 175.510 -0.028 0.000 1.106 52 N CA 0.861 53.882 53.050 -0.048 0.000 0.892 52 N CB -0.241 38.213 38.487 -0.055 0.000 0.969 52 N HN 0.679 nan 8.380 nan 0.000 0.454 53 I N -0.468 120.071 120.570 -0.052 0.000 2.400 53 I HA -0.015 4.155 4.170 0.001 0.000 0.248 53 I C 1.841 177.964 176.117 0.010 0.000 1.109 53 I CA 0.694 61.964 61.300 -0.049 0.000 1.425 53 I CB -0.189 37.776 38.000 -0.059 0.000 1.094 53 I HN -0.134 nan 8.210 nan 0.000 0.425 54 E N 1.492 121.699 120.200 0.012 0.000 2.049 54 E HA -0.193 4.158 4.350 0.001 0.000 0.198 54 E C 2.253 178.894 176.600 0.068 0.000 1.007 54 E CA 1.581 58.000 56.400 0.031 0.000 0.809 54 E CB -0.355 29.355 29.700 0.018 0.000 0.749 54 E HN 0.404 nan 8.360 nan 0.000 0.450 55 L N -1.406 119.875 121.223 0.097 0.000 2.084 55 L HA 0.095 4.436 4.340 0.001 0.000 0.202 55 L C 0.947 177.941 176.870 0.206 0.000 1.074 55 L CA 0.913 55.822 54.840 0.115 0.000 0.757 55 L CB 0.130 42.266 42.059 0.127 0.000 0.918 55 L HN -0.023 nan 8.230 nan 0.000 0.444 56 F N -0.338 119.606 119.950 -0.011 0.000 2.499 56 F HA 0.369 4.897 4.527 0.000 0.000 0.333 56 F C -0.149 175.592 175.800 -0.098 0.000 1.138 56 F CA -0.884 57.092 58.000 -0.040 0.000 0.945 56 F CB 1.540 40.531 39.000 -0.015 0.000 1.181 56 F HN -0.241 nan 8.300 nan 0.000 0.435 57 S N 4.499 120.207 115.700 0.014 0.000 2.451 57 S HA 0.838 5.308 4.470 0.001 0.000 0.301 57 S C 0.055 174.266 174.600 -0.650 0.000 1.116 57 S CA 0.579 58.614 58.200 -0.275 0.000 1.093 57 S CB 1.144 64.275 63.200 -0.115 0.000 1.017 57 S HN 1.279 nan 8.310 nan 0.000 0.482 58 G N 3.973 112.291 108.800 -0.803 0.000 2.512 58 G HA2 -0.033 3.928 3.960 0.001 0.000 0.210 58 G HA3 -0.033 3.928 3.960 0.001 0.000 0.210 58 G C 0.008 174.089 174.900 -1.365 0.000 1.295 58 G CA 0.236 44.790 45.100 -0.910 0.000 0.934 58 G HN 1.388 nan 8.290 nan 0.000 0.554 59 H N -2.395 116.195 119.070 -0.800 0.000 1.804 59 H HA 0.089 4.646 4.556 0.001 0.000 0.116 59 H C 0.946 176.255 175.328 -0.032 0.000 0.914 59 H CA 0.044 55.866 56.048 -0.376 0.000 0.419 59 H CB 0.082 29.774 29.762 -0.116 0.000 0.319 59 H HN 0.580 nan 8.280 nan 0.000 0.215 60 K N 1.853 122.320 120.400 0.111 0.000 2.168 60 K HA 0.294 4.614 4.320 0.001 0.000 0.258 60 K C -0.410 176.303 176.600 0.189 0.000 1.010 60 K CA 0.131 56.505 56.287 0.144 0.000 0.929 60 K CB 0.866 33.419 32.500 0.089 0.000 0.998 60 K HN 0.527 nan 8.250 nan 0.000 0.479 61 H N -2.550 116.559 119.070 0.065 0.000 3.017 61 H HA 0.460 5.016 4.556 0.001 0.000 0.346 61 H C -1.172 174.183 175.328 0.044 0.000 1.286 61 H CA -1.234 54.854 56.048 0.067 0.000 1.120 61 H CB 0.801 30.623 29.762 0.100 0.000 1.860 61 H HN 0.467 nan 8.280 nan 0.000 0.542 62 K N 1.478 121.844 120.400 -0.056 0.000 2.349 62 K HA 0.221 4.541 4.320 0.001 0.000 0.288 62 K C -2.308 173.936 176.600 -0.592 0.000 1.058 62 K CA -1.469 54.692 56.287 -0.210 0.000 0.953 62 K CB -0.558 31.894 32.500 -0.079 0.000 0.997 62 K HN 0.628 nan 8.250 nan 0.000 0.477 63 P HA -0.236 nan 4.420 nan 0.000 0.219 63 P C 1.019 178.199 177.300 -0.199 0.000 1.153 63 P CA 1.847 64.677 63.100 -0.450 0.000 0.865 63 P CB -0.293 31.284 31.700 -0.205 0.000 0.788 64 L N -1.385 119.758 121.223 -0.134 0.000 2.679 64 L HA 0.510 4.850 4.340 0.001 0.000 0.241 64 L C 1.219 178.086 176.870 -0.005 0.000 1.441 64 L CA 1.775 56.587 54.840 -0.047 0.000 1.181 64 L CB -1.977 40.062 42.059 -0.033 0.000 1.451 64 L HN 0.285 nan 8.230 nan 0.000 0.446 65 T N -2.716 111.874 114.554 0.060 0.000 4.441 65 T HA 0.607 4.957 4.350 0.001 0.000 0.323 65 T C 1.121 176.003 174.700 0.303 0.000 0.885 65 T CA 0.905 63.140 62.100 0.224 0.000 0.878 65 T CB -0.504 68.577 68.868 0.355 0.000 1.042 65 T HN 1.246 nan 8.240 nan 0.000 0.485 66 A N 1.187 124.121 122.820 0.190 0.000 1.862 66 A HA 0.541 4.862 4.320 0.001 0.000 0.211 66 A C 2.191 179.823 177.584 0.080 0.000 1.220 66 A CA 1.381 53.504 52.037 0.144 0.000 0.616 66 A CB -0.780 18.277 19.000 0.095 0.000 0.878 66 A HN 1.131 nan 8.150 nan 0.000 0.453 67 R N -0.216 120.320 120.500 0.059 0.000 4.792 67 R HA 0.406 4.746 4.340 0.001 0.000 0.186 67 R C 0.731 177.058 176.300 0.046 0.000 2.341 67 R CA 1.660 57.785 56.100 0.042 0.000 1.881 67 R CB -2.219 28.099 30.300 0.032 0.000 1.203 67 R HN 1.691 nan 8.270 nan 0.000 0.732 68 I N -3.725 116.875 120.570 0.050 0.000 5.498 68 I HA 0.097 4.267 4.170 0.001 0.000 0.345 68 I C 1.802 177.935 176.117 0.027 0.000 1.016 68 I CA 1.067 62.392 61.300 0.041 0.000 1.687 68 I CB -1.178 36.852 38.000 0.050 0.000 2.269 68 I HN 0.597 nan 8.210 nan 0.000 0.763 69 N N 1.633 120.353 118.700 0.032 0.000 2.120 69 N HA 0.007 4.748 4.740 0.001 0.000 0.188 69 N C 2.258 177.760 175.510 -0.014 0.000 1.024 69 N CA 3.392 56.442 53.050 -0.001 0.000 0.852 69 N CB -0.802 37.681 38.487 -0.006 0.000 1.003 69 N HN 1.770 nan 8.380 nan 0.000 0.424 70 S N 1.616 117.316 115.700 0.000 0.000 2.500 70 S HA -0.127 4.343 4.470 0.001 0.000 0.210 70 S C 1.583 176.161 174.600 -0.037 0.000 1.101 70 S CA 1.790 59.983 58.200 -0.011 0.000 1.272 70 S CB -0.834 62.368 63.200 0.004 0.000 1.071 70 S HN 0.564 nan 8.310 nan 0.000 0.397 71 D N 1.234 121.617 120.400 -0.029 0.000 2.397 71 D HA -0.132 4.508 4.640 0.001 0.000 0.219 71 D C 1.473 177.715 176.300 -0.097 0.000 0.975 71 D CA 1.264 55.233 54.000 -0.052 0.000 0.940 71 D CB -0.609 40.188 40.800 -0.004 0.000 0.884 71 D HN 0.720 nan 8.370 nan 0.000 0.505 72 N N -0.273 118.391 118.700 -0.060 0.000 2.250 72 N HA -0.102 4.638 4.740 0.001 0.000 0.181 72 N C 0.100 175.536 175.510 -0.124 0.000 1.017 72 N CA 0.450 53.466 53.050 -0.057 0.000 0.866 72 N CB 0.237 38.704 38.487 -0.033 0.000 0.985 72 N HN -0.219 nan 8.380 nan 0.000 0.429 73 S N 0.350 115.987 115.700 -0.106 0.000 2.400 73 S HA 0.409 4.879 4.470 0.001 0.000 0.295 73 S C -0.981 173.549 174.600 -0.116 0.000 1.113 73 S CA -0.615 57.523 58.200 -0.104 0.000 1.064 73 S CB 0.567 63.721 63.200 -0.077 0.000 0.990 73 S HN 0.118 nan 8.310 nan 0.000 0.502 74 V N 3.078 122.912 119.914 -0.132 0.000 2.962 74 V HA 0.728 4.848 4.120 0.001 0.000 0.313 74 V C 0.073 176.128 176.094 -0.066 0.000 1.099 74 V CA -0.679 61.555 62.300 -0.110 0.000 0.971 74 V CB 2.531 34.233 31.823 -0.201 0.000 1.028 74 V HN 0.702 nan 8.190 nan 0.000 0.430 75 T N 2.523 117.081 114.554 0.007 0.000 2.912 75 T HA 0.385 4.735 4.350 0.001 0.000 0.299 75 T C 0.404 175.190 174.700 0.143 0.000 1.052 75 T CA -0.411 61.716 62.100 0.044 0.000 0.996 75 T CB 1.338 70.226 68.868 0.034 0.000 1.070 75 T HN 0.481 nan 8.240 nan 0.000 0.465 76 L N 4.417 125.734 121.223 0.157 0.000 1.951 76 L HA -0.117 4.223 4.340 0.001 0.000 0.222 76 L C 2.158 179.232 176.870 0.340 0.000 1.078 76 L CA 2.296 57.294 54.840 0.263 0.000 0.778 76 L CB -1.573 40.652 42.059 0.277 0.000 0.893 76 L HN 0.910 nan 8.230 nan 0.000 0.436 77 H N -1.286 117.858 119.070 0.124 0.000 2.352 77 H HA -0.127 4.430 4.556 0.001 0.000 0.299 77 H C 2.243 177.647 175.328 0.126 0.000 1.097 77 H CA 1.279 57.392 56.048 0.108 0.000 1.311 77 H CB 0.079 29.882 29.762 0.069 0.000 1.377 77 H HN 0.413 nan 8.280 nan 0.000 0.504 78 S N 0.030 115.882 115.700 0.253 0.000 2.419 78 S HA -0.166 4.304 4.470 0.001 0.000 0.235 78 S C 1.688 176.435 174.600 0.244 0.000 1.019 78 S CA 0.807 59.124 58.200 0.195 0.000 0.982 78 S CB -0.172 63.118 63.200 0.150 0.000 0.789 78 S HN 0.577 nan 8.310 nan 0.000 0.490 79 W N 0.862 122.212 121.300 0.084 0.000 2.525 79 W HA 0.095 4.756 4.660 0.001 0.000 0.288 79 W C 1.569 178.170 176.519 0.136 0.000 1.200 79 W CA 0.105 57.511 57.345 0.100 0.000 1.349 79 W CB -0.358 29.153 29.460 0.085 0.000 1.102 79 W HN 0.238 nan 8.180 nan 0.000 0.558 80 L N 1.739 123.054 121.223 0.153 0.000 2.079 80 L HA -0.254 4.087 4.340 0.001 0.000 0.210 80 L C 2.195 179.064 176.870 -0.002 0.000 1.081 80 L CA 2.199 57.062 54.840 0.037 0.000 0.752 80 L CB -0.924 41.160 42.059 0.042 0.000 0.896 80 L HN -0.150 nan 8.230 nan 0.000 0.433 81 D N -0.732 119.675 120.400 0.011 0.000 2.116 81 D HA -0.236 4.404 4.640 0.001 0.000 0.193 81 D C 2.261 178.514 176.300 -0.079 0.000 0.998 81 D CA 1.307 55.303 54.000 -0.006 0.000 0.836 81 D CB -0.049 40.773 40.800 0.036 0.000 0.951 81 D HN 0.287 nan 8.370 nan 0.000 0.449 82 R N -0.905 119.497 120.500 -0.164 0.000 2.240 82 R HA -0.080 4.260 4.340 0.001 0.000 0.203 82 R C 2.068 178.135 176.300 -0.388 0.000 1.011 82 R CA 0.010 55.957 56.100 -0.254 0.000 1.007 82 R CB -0.042 30.119 30.300 -0.232 0.000 0.911 82 R HN 0.191 nan 8.270 nan 0.000 0.468 83 Y N 2.084 121.988 120.300 -0.659 0.000 2.070 83 Y HA -0.290 4.260 4.550 0.001 0.000 0.280 83 Y C 1.694 177.437 175.900 -0.262 0.000 1.148 83 Y CA 2.014 59.785 58.100 -0.547 0.000 1.125 83 Y CB -0.339 37.877 38.460 -0.407 0.000 0.975 83 Y HN 0.060 nan 8.280 nan 0.000 0.492 84 E N 0.190 120.307 120.200 -0.139 0.000 2.082 84 E HA -0.344 4.006 4.350 0.001 0.000 0.215 84 E C 2.180 178.646 176.600 -0.225 0.000 1.048 84 E CA 2.352 58.656 56.400 -0.159 0.000 0.869 84 E CB -0.275 29.395 29.700 -0.051 0.000 0.773 84 E HN 0.468 nan 8.360 nan 0.000 0.466 85 K N 0.026 120.317 120.400 -0.183 0.000 2.113 85 K HA -0.188 4.133 4.320 0.001 0.000 0.208 85 K C 2.117 178.606 176.600 -0.185 0.000 1.047 85 K CA 1.418 57.611 56.287 -0.156 0.000 0.928 85 K CB -0.243 32.183 32.500 -0.123 0.000 0.716 85 K HN 0.214 nan 8.250 nan 0.000 0.446 86 I N 0.886 121.306 120.570 -0.250 0.000 2.761 86 I HA -0.195 3.976 4.170 0.001 0.000 0.261 86 I C 1.885 177.857 176.117 -0.242 0.000 1.198 86 I CA 0.661 61.830 61.300 -0.219 0.000 1.482 86 I CB -0.205 37.673 38.000 -0.202 0.000 1.100 86 I HN 0.037 nan 8.210 nan 0.000 0.445 87 L N 0.887 121.906 121.223 -0.340 0.000 1.994 87 L HA -0.160 4.180 4.340 0.001 0.000 0.208 87 L C 2.916 179.659 176.870 -0.211 0.000 1.071 87 L CA 1.426 56.082 54.840 -0.306 0.000 0.745 87 L CB -0.977 40.873 42.059 -0.348 0.000 0.892 87 L HN 0.234 nan 8.230 nan 0.000 0.431 88 A N -0.806 121.907 122.820 -0.177 0.000 2.042 88 A HA -0.279 4.041 4.320 0.001 0.000 0.222 88 A C 2.556 180.072 177.584 -0.114 0.000 1.167 88 A CA 2.348 54.306 52.037 -0.131 0.000 0.649 88 A CB -0.684 18.254 19.000 -0.104 0.000 0.809 88 A HN 0.397 nan 8.150 nan 0.000 0.457 89 S N -1.363 114.268 115.700 -0.115 0.000 2.425 89 S HA -0.060 4.410 4.470 0.001 0.000 0.225 89 S C 2.011 176.557 174.600 -0.089 0.000 1.024 89 S CA 0.823 58.969 58.200 -0.091 0.000 0.951 89 S CB -0.303 62.848 63.200 -0.082 0.000 0.796 89 S HN 0.598 nan 8.310 nan 0.000 0.498 90 R N 0.507 120.942 120.500 -0.108 0.000 2.276 90 R HA -0.057 4.283 4.340 0.001 0.000 0.243 90 R C 0.887 177.132 176.300 -0.090 0.000 1.161 90 R CA 0.786 56.827 56.100 -0.098 0.000 1.007 90 R CB -0.563 29.665 30.300 -0.121 0.000 0.867 90 R HN 0.502 nan 8.270 nan 0.000 0.472 91 G N 0.720 109.461 108.800 -0.097 0.000 2.636 91 G HA2 -0.200 3.760 3.960 0.001 0.000 0.261 91 G HA3 -0.200 3.760 3.960 0.001 0.000 0.261 91 G C -0.345 174.497 174.900 -0.097 0.000 1.018 91 G CA 0.318 45.367 45.100 -0.085 0.000 1.308 91 G HN 0.387 nan 8.290 nan 0.000 0.514 92 I N -2.980 117.519 120.570 -0.118 0.000 3.279 92 I HA 0.782 4.952 4.170 0.001 0.000 0.315 92 I C 0.010 176.056 176.117 -0.119 0.000 1.187 92 I CA -1.914 59.307 61.300 -0.132 0.000 0.953 92 I CB 1.239 39.121 38.000 -0.197 0.000 1.279 92 I HN 0.102 nan 8.210 nan 0.000 0.465 93 K N 1.497 121.829 120.400 -0.112 0.000 2.298 93 K HA 0.176 4.497 4.320 0.001 0.000 0.280 93 K C 0.587 177.131 176.600 -0.093 0.000 1.032 93 K CA -0.403 55.830 56.287 -0.089 0.000 0.958 93 K CB 0.805 33.262 32.500 -0.072 0.000 0.978 93 K HN 0.559 nan 8.250 nan 0.000 0.472 94 Q N 2.066 121.821 119.800 -0.075 0.000 2.197 94 Q HA -0.276 4.065 4.340 0.001 0.000 0.211 94 Q C 1.717 177.681 176.000 -0.060 0.000 0.993 94 Q CA 1.832 57.595 55.803 -0.067 0.000 0.883 94 Q CB -0.119 28.587 28.738 -0.053 0.000 0.916 94 Q HN 0.533 nan 8.270 nan 0.000 0.418 95 K N -0.122 120.246 120.400 -0.053 0.000 2.062 95 K HA -0.072 4.248 4.320 0.001 0.000 0.205 95 K C 2.118 178.704 176.600 -0.025 0.000 1.051 95 K CA 1.432 57.699 56.287 -0.033 0.000 0.941 95 K CB 0.010 32.492 32.500 -0.029 0.000 0.719 95 K HN 0.050 nan 8.250 nan 0.000 0.440 96 T N 2.134 116.653 114.554 -0.059 0.000 2.597 96 T HA -0.222 4.128 4.350 0.001 0.000 0.267 96 T C 1.610 176.237 174.700 -0.122 0.000 1.053 96 T CA 1.642 63.688 62.100 -0.089 0.000 1.165 96 T CB -0.395 68.349 68.868 -0.207 0.000 0.863 96 T HN 0.130 nan 8.240 nan 0.000 0.427 97 L N 0.958 122.068 121.223 -0.190 0.000 1.976 97 L HA -0.136 4.204 4.340 0.001 0.000 0.223 97 L C 2.307 179.186 176.870 0.016 0.000 1.081 97 L CA 1.753 56.505 54.840 -0.146 0.000 0.784 97 L CB -0.886 41.098 42.059 -0.124 0.000 0.896 97 L HN 0.360 nan 8.230 nan 0.000 0.438 98 I N -0.934 119.646 120.570 0.017 0.000 2.361 98 I HA -0.316 3.854 4.170 0.001 0.000 0.251 98 I C 2.041 178.215 176.117 0.094 0.000 1.133 98 I CA 1.304 62.632 61.300 0.046 0.000 1.413 98 I CB -0.505 37.506 38.000 0.019 0.000 1.073 98 I HN 0.440 nan 8.210 nan 0.000 0.424 99 N N -0.131 118.645 118.700 0.126 0.000 2.007 99 N HA -0.201 4.540 4.740 0.001 0.000 0.197 99 N C 0.587 176.216 175.510 0.198 0.000 1.050 99 N CA 1.226 54.371 53.050 0.158 0.000 0.856 99 N CB -0.337 38.280 38.487 0.215 0.000 1.050 99 N HN 0.082 nan 8.380 nan 0.000 0.423 103 K N 2.413 122.832 120.400 0.031 0.000 1.978 103 K HA 0.101 4.422 4.320 0.001 0.000 0.214 103 K C 1.941 178.537 176.600 -0.007 0.000 1.049 103 K CA 1.757 58.043 56.287 -0.003 0.000 0.939 103 K CB -1.367 31.097 32.500 -0.059 0.000 0.721 103 K HN 0.592 nan 8.250 nan 0.000 0.441 104 I N 1.714 122.294 120.570 0.016 0.000 2.195 104 I HA -0.445 3.725 4.170 0.001 0.000 0.232 104 I C 2.543 178.643 176.117 -0.027 0.000 0.986 104 I CA 1.958 63.263 61.300 0.007 0.000 1.283 104 I CB -0.479 37.560 38.000 0.065 0.000 0.990 104 I HN 0.257 nan 8.210 nan 0.000 0.390 105 K N 0.412 120.808 120.400 -0.007 0.000 2.049 105 K HA -0.343 3.977 4.320 0.001 0.000 0.219 105 K C 2.177 178.778 176.600 0.002 0.000 1.056 105 K CA 2.196 58.478 56.287 -0.008 0.000 0.946 105 K CB -0.622 31.889 32.500 0.018 0.000 0.723 105 K HN 0.505 nan 8.250 nan 0.000 0.453 106 A N 1.380 124.217 122.820 0.028 0.000 1.915 106 A HA -0.256 4.064 4.320 0.001 0.000 0.220 106 A C 2.203 179.787 177.584 0.000 0.000 1.198 106 A CA 2.233 54.307 52.037 0.062 0.000 0.647 106 A CB -0.925 18.136 19.000 0.103 0.000 0.825 106 A HN 0.316 nan 8.150 nan 0.000 0.456 107 I N -0.974 119.562 120.570 -0.057 0.000 2.127 107 I HA -0.326 3.844 4.170 0.001 0.000 0.241 107 I C 2.661 178.751 176.117 -0.045 0.000 1.075 107 I CA 1.898 63.149 61.300 -0.081 0.000 1.334 107 I CB -0.538 37.402 38.000 -0.100 0.000 1.040 107 I HN 0.263 nan 8.210 nan 0.000 0.405 108 R N 0.684 121.115 120.500 -0.114 0.000 2.133 108 R HA -0.210 4.131 4.340 0.001 0.000 0.245 108 R C 2.392 178.775 176.300 0.139 0.000 1.137 108 R CA 1.766 57.747 56.100 -0.198 0.000 0.947 108 R CB -0.500 29.633 30.300 -0.280 0.000 0.865 108 R HN 0.388 nan 8.270 nan 0.000 0.437 109 R N -0.545 120.006 120.500 0.083 0.000 2.235 109 R HA -0.018 4.322 4.340 0.001 0.000 0.213 109 R C 2.080 178.434 176.300 0.090 0.000 1.059 109 R CA 1.034 57.195 56.100 0.103 0.000 0.997 109 R CB 0.031 30.386 30.300 0.092 0.000 0.884 109 R HN 0.381 nan 8.270 nan 0.000 0.462 110 G N 0.084 108.919 108.800 0.059 0.000 2.656 110 G HA2 0.134 4.095 3.960 0.001 0.000 0.211 110 G HA3 0.134 4.095 3.960 0.001 0.000 0.211 110 G C 0.594 175.511 174.900 0.029 0.000 1.137 110 G CA -0.140 44.975 45.100 0.025 0.000 0.802 110 G HN -0.021 nan 8.290 nan 0.000 0.527 111 L N 0.850 122.113 121.223 0.066 0.000 2.354 111 L HA 0.403 4.743 4.340 0.001 0.000 0.269 111 L C -2.266 174.665 176.870 0.101 0.000 1.005 111 L CA -1.985 52.896 54.840 0.068 0.000 0.819 111 L CB 2.531 44.623 42.059 0.055 0.000 1.311 111 L HN -0.108 nan 8.230 nan 0.000 0.423 112 P HA -0.071 nan 4.420 nan 0.000 0.269 112 P C -0.755 176.525 177.300 -0.033 0.000 1.205 112 P CA 0.038 63.129 63.100 -0.015 0.000 0.780 112 P CB 0.478 32.167 31.700 -0.018 0.000 0.858 113 D N 0.310 120.620 120.400 -0.151 0.000 3.139 113 D HA 0.386 5.027 4.640 0.001 0.000 0.268 113 D C 0.058 176.321 176.300 -0.062 0.000 1.322 113 D CA -0.326 53.572 54.000 -0.171 0.000 0.940 113 D CB -0.593 39.956 40.800 -0.419 0.000 1.050 113 D HN 0.296 nan 8.370 nan 0.000 0.503 114 A N 1.289 124.096 122.820 -0.021 0.000 2.717 114 A HA 0.800 5.121 4.320 0.001 0.000 0.262 114 A C -2.483 175.093 177.584 -0.013 0.000 1.483 114 A CA -1.160 50.862 52.037 -0.024 0.000 0.889 114 A CB 0.179 19.160 19.000 -0.031 0.000 1.604 114 A HN 0.230 nan 8.150 nan 0.000 0.523 115 P HA 0.353 nan 4.420 nan 0.000 0.282 115 P C 0.676 177.933 177.300 -0.073 0.000 1.249 115 P CA -0.520 62.546 63.100 -0.056 0.000 0.806 115 P CB 0.592 32.249 31.700 -0.073 0.000 0.984 116 L N 1.487 122.637 121.223 -0.121 0.000 1.997 116 L HA -0.267 4.073 4.340 0.001 0.000 0.216 116 L C 2.031 178.803 176.870 -0.164 0.000 1.074 116 L CA 2.036 56.763 54.840 -0.188 0.000 0.763 116 L CB -1.085 40.740 42.059 -0.391 0.000 0.890 116 L HN 0.507 nan 8.230 nan 0.000 0.434 117 E N 0.153 120.259 120.200 -0.156 0.000 2.219 117 E HA -0.236 4.114 4.350 0.001 0.000 0.198 117 E C 1.078 177.605 176.600 -0.123 0.000 0.998 117 E CA 1.435 57.764 56.400 -0.117 0.000 0.818 117 E CB -0.314 29.328 29.700 -0.095 0.000 0.741 117 E HN 0.594 nan 8.360 nan 0.000 0.477 118 D N 0.245 120.578 120.400 -0.112 0.000 2.339 118 D HA 0.124 4.765 4.640 0.001 0.000 0.217 118 D C 0.253 176.484 176.300 -0.115 0.000 1.050 118 D CA 0.198 54.134 54.000 -0.106 0.000 0.856 118 D CB 0.166 40.919 40.800 -0.078 0.000 0.922 118 D HN 0.137 nan 8.370 nan 0.000 0.518 119 I N 1.272 121.771 120.570 -0.118 0.000 2.371 119 I HA 0.063 4.233 4.170 0.001 0.000 0.290 119 I C 0.145 176.117 176.117 -0.241 0.000 1.028 119 I CA 0.127 61.373 61.300 -0.090 0.000 1.345 119 I CB 1.000 39.031 38.000 0.051 0.000 1.407 119 I HN -0.219 nan 8.210 nan 0.000 0.501 120 T N 4.276 118.725 114.554 -0.175 0.000 2.829 120 T HA 0.160 4.510 4.350 0.001 0.000 0.282 120 T C 1.342 175.998 174.700 -0.073 0.000 0.990 120 T CA -0.599 61.393 62.100 -0.180 0.000 1.028 120 T CB 1.499 70.323 68.868 -0.073 0.000 0.951 120 T HN 0.693 nan 8.240 nan 0.000 0.460 121 T N 2.729 117.304 114.554 0.035 0.000 2.502 121 T HA -0.350 4.000 4.350 0.001 0.000 0.238 121 T C 1.950 176.655 174.700 0.008 0.000 1.324 121 T CA 2.105 64.255 62.100 0.083 0.000 1.111 121 T CB -0.461 68.502 68.868 0.158 0.000 0.835 121 T HN 0.708 nan 8.240 nan 0.000 0.449 122 K N 0.957 121.363 120.400 0.009 0.000 2.049 122 K HA -0.288 4.033 4.320 0.001 0.000 0.219 122 K C 2.316 178.903 176.600 -0.022 0.000 1.056 122 K CA 2.417 58.701 56.287 -0.006 0.000 0.946 122 K CB -0.290 32.208 32.500 -0.003 0.000 0.723 122 K HN 0.608 nan 8.250 nan 0.000 0.453 123 E N 0.167 120.348 120.200 -0.031 0.000 2.160 123 E HA -0.193 4.157 4.350 0.001 0.000 0.195 123 E C 2.153 178.722 176.600 -0.052 0.000 0.991 123 E CA 1.424 57.802 56.400 -0.037 0.000 0.810 123 E CB -0.207 29.469 29.700 -0.039 0.000 0.742 123 E HN 0.410 nan 8.360 nan 0.000 0.466 124 I N 1.565 122.095 120.570 -0.066 0.000 2.163 124 I HA -0.267 3.903 4.170 0.001 0.000 0.240 124 I C 2.663 178.725 176.117 -0.091 0.000 1.081 124 I CA 1.056 62.297 61.300 -0.100 0.000 1.353 124 I CB -0.451 37.477 38.000 -0.120 0.000 1.054 124 I HN 0.072 nan 8.210 nan 0.000 0.407 125 A N 1.098 123.880 122.820 -0.063 0.000 1.859 125 A HA -0.141 4.180 4.320 0.001 0.000 0.217 125 A C 1.850 179.407 177.584 -0.045 0.000 1.198 125 A CA 1.505 53.512 52.037 -0.050 0.000 0.629 125 A CB -1.220 17.763 19.000 -0.028 0.000 0.830 125 A HN 0.429 nan 8.150 nan 0.000 0.446 129 N N 0.946 119.645 118.700 -0.002 0.000 2.205 129 N HA -0.126 4.614 4.740 0.001 0.000 0.186 129 N C 1.520 177.080 175.510 0.083 0.000 1.015 129 N CA 1.661 54.732 53.050 0.034 0.000 0.862 129 N CB -0.156 38.341 38.487 0.018 0.000 0.986 129 N HN 0.523 nan 8.380 nan 0.000 0.429 130 G N -0.265 108.602 108.800 0.113 0.000 2.469 130 G HA2 -0.254 3.706 3.960 0.001 0.000 0.220 130 G HA3 -0.254 3.706 3.960 0.001 0.000 0.220 130 G C 1.145 176.210 174.900 0.275 0.000 1.136 130 G CA 0.619 45.830 45.100 0.184 0.000 0.759 130 G HN 0.314 nan 8.290 nan 0.000 0.562 131 Y N 0.319 120.612 120.300 -0.012 0.000 2.395 131 Y HA 0.224 4.775 4.550 0.001 0.000 0.293 131 Y C 2.656 178.550 175.900 -0.010 0.000 1.123 131 Y CA -0.604 57.489 58.100 -0.011 0.000 1.227 131 Y CB -0.193 38.257 38.460 -0.017 0.000 1.012 131 Y HN 0.147 nan 8.280 nan 0.000 0.552 132 I N -0.351 120.306 120.570 0.146 0.000 2.163 132 I HA -0.290 3.880 4.170 0.001 0.000 0.240 132 I C 1.908 178.051 176.117 0.043 0.000 1.081 132 I CA 1.597 62.941 61.300 0.072 0.000 1.353 132 I CB -0.326 37.706 38.000 0.052 0.000 1.054 132 I HN 0.063 nan 8.210 nan 0.000 0.407 133 D N 0.953 121.380 120.400 0.044 0.000 2.149 133 D HA -0.193 4.448 4.640 0.001 0.000 0.198 133 D C 1.980 178.284 176.300 0.008 0.000 0.990 133 D CA 1.224 55.239 54.000 0.025 0.000 0.839 133 D CB -0.162 40.655 40.800 0.028 0.000 0.948 133 D HN 0.422 nan 8.370 nan 0.000 0.460 134 E N -0.748 119.449 120.200 -0.005 0.000 2.478 134 E HA 0.103 4.453 4.350 0.001 0.000 0.198 134 E C 1.292 177.873 176.600 -0.031 0.000 1.046 134 E CA 0.554 56.933 56.400 -0.036 0.000 0.870 134 E CB 0.183 29.828 29.700 -0.091 0.000 0.818 134 E HN 0.319 nan 8.360 nan 0.000 0.527 135 G N 1.977 110.769 108.800 -0.012 0.000 2.141 135 G HA2 -0.293 3.668 3.960 0.001 0.000 0.231 135 G HA3 -0.293 3.668 3.960 0.001 0.000 0.231 135 G C 0.400 175.297 174.900 -0.006 0.000 0.984 135 G CA 0.000 45.097 45.100 -0.005 0.000 0.660 135 G HN 0.174 nan 8.290 nan 0.000 0.525 136 K N 0.876 121.268 120.400 -0.013 0.000 3.165 136 K HA 0.595 4.915 4.320 0.001 0.000 0.259 136 K C 2.073 178.697 176.600 0.041 0.000 1.282 136 K CA 0.211 56.493 56.287 -0.008 0.000 1.259 136 K CB 0.126 32.581 32.500 -0.074 0.000 1.546 136 K HN 0.460 nan 8.250 nan 0.000 0.384 137 A N 1.763 124.602 122.820 0.033 0.000 1.941 137 A HA -0.348 3.972 4.320 0.001 0.000 0.220 137 A C 2.305 179.913 177.584 0.041 0.000 1.407 137 A CA 2.581 54.640 52.037 0.036 0.000 0.766 137 A CB -1.108 17.906 19.000 0.022 0.000 0.838 137 A HN 0.542 nan 8.150 nan 0.000 0.482 138 A N -1.658 121.179 122.820 0.029 0.000 1.915 138 A HA -0.234 4.086 4.320 0.001 0.000 0.220 138 A C 2.476 180.080 177.584 0.034 0.000 1.198 138 A CA 2.841 54.892 52.037 0.025 0.000 0.647 138 A CB -1.321 17.690 19.000 0.019 0.000 0.825 138 A HN 0.621 nan 8.150 nan 0.000 0.456 139 S N -0.836 114.898 115.700 0.057 0.000 2.359 139 S HA -0.154 4.316 4.470 0.001 0.000 0.223 139 S C 2.332 176.980 174.600 0.080 0.000 1.039 139 S CA 1.654 59.906 58.200 0.086 0.000 1.042 139 S CB -0.636 62.656 63.200 0.153 0.000 0.915 139 S HN 0.963 nan 8.310 nan 0.000 0.439 140 A N 2.097 124.981 122.820 0.106 0.000 1.915 140 A HA -0.289 4.031 4.320 0.001 0.000 0.220 140 A C 2.051 179.622 177.584 -0.022 0.000 1.198 140 A CA 2.298 54.357 52.037 0.037 0.000 0.647 140 A CB -0.790 18.238 19.000 0.047 0.000 0.825 140 A HN 0.374 nan 8.150 nan 0.000 0.456 141 K N 0.132 120.528 120.400 -0.008 0.000 2.001 141 K HA -0.112 4.209 4.320 0.001 0.000 0.214 141 K C 1.884 178.454 176.600 -0.050 0.000 1.050 141 K CA 1.990 58.261 56.287 -0.026 0.000 0.934 141 K CB -0.918 31.574 32.500 -0.013 0.000 0.718 141 K HN 0.517 nan 8.250 nan 0.000 0.443 142 L N 0.693 121.888 121.223 -0.046 0.000 2.141 142 L HA -0.135 4.205 4.340 0.001 0.000 0.209 142 L C 2.462 179.263 176.870 -0.115 0.000 1.094 142 L CA 0.902 55.692 54.840 -0.083 0.000 0.763 142 L CB -0.380 41.636 42.059 -0.072 0.000 0.908 142 L HN 0.179 nan 8.230 nan 0.000 0.437 143 I N -0.279 120.234 120.570 -0.094 0.000 2.099 143 I HA -0.351 3.820 4.170 0.001 0.000 0.239 143 I C 2.724 178.748 176.117 -0.155 0.000 1.066 143 I CA 1.304 62.525 61.300 -0.132 0.000 1.324 143 I CB -0.645 37.256 38.000 -0.165 0.000 1.037 143 I HN 0.302 nan 8.210 nan 0.000 0.401 144 R N 1.367 121.782 120.500 -0.142 0.000 2.196 144 R HA -0.291 4.050 4.340 0.001 0.000 0.227 144 R C 2.599 178.820 176.300 -0.132 0.000 1.108 144 R CA 2.911 58.927 56.100 -0.140 0.000 0.884 144 R CB -0.789 29.450 30.300 -0.102 0.000 0.839 144 R HN 0.301 nan 8.270 nan 0.000 0.431 145 S N -1.141 114.497 115.700 -0.104 0.000 2.406 145 S HA -0.280 4.190 4.470 0.001 0.000 0.242 145 S C 1.819 176.358 174.600 -0.101 0.000 1.079 145 S CA 2.625 60.771 58.200 -0.089 0.000 1.133 145 S CB -0.862 62.284 63.200 -0.089 0.000 1.005 145 S HN 0.718 nan 8.310 nan 0.000 0.443 146 T N 2.760 117.224 114.554 -0.150 0.000 2.668 146 T HA -0.036 4.315 4.350 0.001 0.000 0.262 146 T C 1.786 176.407 174.700 -0.131 0.000 1.045 146 T CA 1.285 63.299 62.100 -0.143 0.000 1.152 146 T CB -0.884 67.865 68.868 -0.198 0.000 0.864 146 T HN 0.348 nan 8.240 nan 0.000 0.419 147 L N 1.923 123.036 121.223 -0.182 0.000 2.034 147 L HA -0.212 4.128 4.340 0.001 0.000 0.217 147 L C 2.623 179.353 176.870 -0.232 0.000 1.077 147 L CA 2.372 57.065 54.840 -0.245 0.000 0.769 147 L CB -1.285 40.597 42.059 -0.294 0.000 0.890 147 L HN 0.361 nan 8.230 nan 0.000 0.435 148 S N -0.993 114.600 115.700 -0.177 0.000 2.369 148 S HA -0.319 4.151 4.470 0.001 0.000 0.225 148 S C 1.967 176.590 174.600 0.038 0.000 1.043 148 S CA 1.898 60.042 58.200 -0.093 0.000 1.074 148 S CB -0.814 62.357 63.200 -0.048 0.000 0.962 148 S HN 0.729 nan 8.310 nan 0.000 0.433 149 D N 1.012 121.444 120.400 0.052 0.000 2.104 149 D HA -0.064 4.576 4.640 0.001 0.000 0.194 149 D C 2.147 178.586 176.300 0.232 0.000 0.994 149 D CA 1.894 55.994 54.000 0.166 0.000 0.830 149 D CB -0.817 40.125 40.800 0.237 0.000 0.959 149 D HN 0.500 nan 8.370 nan 0.000 0.452 150 A N -0.500 122.325 122.820 0.007 0.000 1.917 150 A HA -0.181 4.140 4.320 0.001 0.000 0.219 150 A C 2.237 180.070 177.584 0.414 0.000 1.182 150 A CA 1.417 53.346 52.037 -0.180 0.000 0.633 150 A CB -1.182 17.398 19.000 -0.699 0.000 0.819 150 A HN 0.325 nan 8.150 nan 0.000 0.448 151 F N -0.381 119.595 119.950 0.042 0.000 2.051 151 F HA -0.128 4.400 4.527 0.000 0.000 0.296 151 F C 2.355 178.196 175.800 0.069 0.000 1.122 151 F CA 1.511 59.530 58.000 0.032 0.000 1.201 151 F CB -0.957 38.037 39.000 -0.009 0.000 0.978 151 F HN 0.231 nan 8.300 nan 0.000 0.472 152 R N 0.650 121.321 120.500 0.285 0.000 2.168 152 R HA -0.239 4.101 4.340 0.001 0.000 0.242 152 R C 2.137 178.541 176.300 0.174 0.000 1.123 152 R CA 2.416 58.624 56.100 0.180 0.000 0.928 152 R CB -0.590 29.810 30.300 0.167 0.000 0.873 152 R HN 0.326 nan 8.270 nan 0.000 0.434 153 E N -0.608 119.762 120.200 0.284 0.000 2.265 153 E HA -0.172 4.178 4.350 0.001 0.000 0.196 153 E C 1.881 178.737 176.600 0.426 0.000 0.996 153 E CA 0.796 57.392 56.400 0.326 0.000 0.832 153 E CB -0.092 29.810 29.700 0.337 0.000 0.756 153 E HN 0.540 nan 8.360 nan 0.000 0.491 154 A N 1.439 124.503 122.820 0.407 0.000 1.883 154 A HA -0.198 4.122 4.320 0.001 0.000 0.217 154 A C 2.146 179.505 177.584 -0.375 0.000 1.186 154 A CA 1.294 53.149 52.037 -0.304 0.000 0.624 154 A CB -0.565 17.943 19.000 -0.819 0.000 0.822 154 A HN 0.155 nan 8.150 nan 0.000 0.444 155 I N -0.203 120.243 120.570 -0.206 0.000 2.546 155 I HA -0.146 4.024 4.170 0.001 0.000 0.255 155 I C 2.724 178.765 176.117 -0.126 0.000 1.163 155 I CA 0.759 61.944 61.300 -0.192 0.000 1.457 155 I CB -0.220 37.715 38.000 -0.108 0.000 1.092 155 I HN 0.306 nan 8.210 nan 0.000 0.434 156 A N 0.309 123.110 122.820 -0.033 0.000 2.019 156 A HA -0.157 4.164 4.320 0.001 0.000 0.219 156 A C 1.921 179.483 177.584 -0.038 0.000 1.164 156 A CA 1.479 53.518 52.037 0.003 0.000 0.644 156 A CB -0.377 18.668 19.000 0.075 0.000 0.805 156 A HN 0.486 nan 8.150 nan 0.000 0.449 157 E N -1.284 118.850 120.200 -0.109 0.000 2.569 157 E HA 0.320 4.670 4.350 0.001 0.000 0.205 157 E C 0.641 176.904 176.600 -0.562 0.000 1.006 157 E CA 0.036 56.302 56.400 -0.224 0.000 0.985 157 E CB 0.003 29.671 29.700 -0.054 0.000 1.060 157 E HN 0.620 nan 8.360 nan 0.000 0.460 158 G N 2.168 110.732 108.800 -0.393 0.000 2.341 158 G HA2 -0.291 3.669 3.960 0.001 0.000 0.292 158 G HA3 -0.291 3.669 3.960 0.001 0.000 0.292 158 G C 0.471 175.187 174.900 -0.306 0.000 1.021 158 G CA 0.497 45.416 45.100 -0.300 0.000 0.905 158 G HN 0.450 nan 8.290 nan 0.000 0.508 159 H N -0.889 118.035 119.070 -0.243 0.000 2.544 159 H HA 0.251 4.808 4.556 0.001 0.000 0.269 159 H C 1.743 176.911 175.328 -0.267 0.000 0.970 159 H CA 1.201 57.091 56.048 -0.263 0.000 1.219 159 H CB 0.260 29.807 29.762 -0.359 0.000 1.421 159 H HN 0.779 nan 8.280 nan 0.000 0.555 160 I N -2.278 118.151 120.570 -0.235 0.000 3.239 160 I HA 0.367 4.538 4.170 0.001 0.000 0.314 160 I C 0.736 176.762 176.117 -0.151 0.000 1.126 160 I CA -0.914 60.258 61.300 -0.213 0.000 0.973 160 I CB 2.325 40.119 38.000 -0.343 0.000 1.252 160 I HN -0.292 nan 8.210 nan 0.000 0.463 161 T N -1.683 112.809 114.554 -0.103 0.000 3.038 161 T HA 0.171 4.522 4.350 0.001 0.000 0.244 161 T C 0.644 175.313 174.700 -0.051 0.000 1.016 161 T CA 0.373 62.436 62.100 -0.063 0.000 1.098 161 T CB 0.164 69.010 68.868 -0.036 0.000 0.954 161 T HN 0.664 nan 8.240 nan 0.000 0.469 162 T N 3.025 117.557 114.554 -0.038 0.000 2.991 162 T HA 0.351 4.702 4.350 0.001 0.000 0.303 162 T C -1.304 173.437 174.700 0.068 0.000 1.015 162 T CA -0.771 61.313 62.100 -0.027 0.000 1.007 162 T CB 1.627 70.456 68.868 -0.066 0.000 1.034 162 T HN 0.140 nan 8.240 nan 0.000 0.446 163 N N 2.513 121.262 118.700 0.081 0.000 2.415 163 N HA 0.043 4.784 4.740 0.001 0.000 0.250 163 N C 1.072 176.696 175.510 0.190 0.000 1.127 163 N CA 0.128 53.330 53.050 0.254 0.000 0.945 163 N CB 0.298 38.889 38.487 0.174 0.000 1.196 163 N HN 0.673 nan 8.380 nan 0.000 0.499 164 H N 2.273 121.485 119.070 0.238 0.000 2.491 164 H HA -0.067 4.490 4.556 0.001 0.000 0.290 164 H C 1.520 176.840 175.328 -0.013 0.000 1.050 164 H CA 0.984 57.086 56.048 0.089 0.000 1.309 164 H CB 0.733 30.554 29.762 0.098 0.000 1.392 164 H HN 0.372 nan 8.280 nan 0.000 0.554 165 V N 1.292 121.213 119.914 0.011 0.000 2.255 165 V HA -0.290 3.831 4.120 0.001 0.000 0.247 165 V C 2.912 178.978 176.094 -0.047 0.000 1.051 165 V CA 1.615 63.853 62.300 -0.102 0.000 1.018 165 V CB -1.170 30.533 31.823 -0.199 0.000 0.641 165 V HN 0.451 nan 8.190 nan 0.000 0.445 166 A N 0.295 123.102 122.820 -0.021 0.000 2.042 166 A HA -0.230 4.091 4.320 0.001 0.000 0.222 166 A C 2.333 179.903 177.584 -0.023 0.000 1.167 166 A CA 2.388 54.415 52.037 -0.018 0.000 0.649 166 A CB -0.785 18.213 19.000 -0.004 0.000 0.809 166 A HN 0.704 nan 8.150 nan 0.000 0.457 167 A N -1.365 121.440 122.820 -0.025 0.000 2.119 167 A HA 0.168 4.489 4.320 0.001 0.000 0.217 167 A C 1.589 179.161 177.584 -0.020 0.000 1.153 167 A CA 1.477 53.500 52.037 -0.024 0.000 0.692 167 A CB -0.771 18.212 19.000 -0.027 0.000 0.799 167 A HN 0.522 nan 8.150 nan 0.000 0.458 168 T N -0.033 114.505 114.554 -0.026 0.000 2.868 168 T HA 0.432 4.782 4.350 0.001 0.000 0.292 168 T C 0.183 174.866 174.700 -0.028 0.000 1.028 168 T CA -0.547 61.535 62.100 -0.029 0.000 1.059 168 T CB 0.390 69.231 68.868 -0.045 0.000 0.991 168 T HN 0.543 nan 8.240 nan 0.000 0.531 169 R N 2.220 122.706 120.500 -0.024 0.000 2.604 169 R HA 0.749 5.089 4.340 0.001 0.000 0.287 169 R C -0.732 175.554 176.300 -0.023 0.000 0.970 169 R CA -0.953 55.135 56.100 -0.020 0.000 0.946 169 R CB 0.121 30.413 30.300 -0.013 0.000 1.127 169 R HN 0.607 nan 8.270 nan 0.000 0.473 170 A N 2.728 125.536 122.820 -0.020 0.000 2.451 170 A HA 0.562 4.882 4.320 0.001 0.000 0.266 170 A C 0.265 177.843 177.584 -0.010 0.000 1.119 170 A CA -0.019 52.006 52.037 -0.019 0.000 0.786 170 A CB -0.474 18.516 19.000 -0.016 0.000 1.061 170 A HN 1.041 nan 8.150 nan 0.000 0.503 171 A N 2.456 125.271 122.820 -0.007 0.000 2.498 171 A HA 0.547 4.868 4.320 0.001 0.000 0.239 171 A C 0.747 178.333 177.584 0.002 0.000 1.068 171 A CA 0.484 52.521 52.037 0.001 0.000 0.766 171 A CB -0.151 18.854 19.000 0.008 0.000 1.003 171 A HN 1.569 nan 8.150 nan 0.000 0.497 172 K N 0.579 120.981 120.400 0.004 0.000 2.185 172 K HA 0.720 5.041 4.320 0.001 0.000 0.269 172 K C -0.100 176.504 176.600 0.008 0.000 0.987 172 K CA 0.204 56.494 56.287 0.005 0.000 0.865 172 K CB 1.020 33.523 32.500 0.004 0.000 1.090 172 K HN 1.948 nan 8.250 nan 0.000 0.450 173 S N 1.603 117.308 115.700 0.009 0.000 2.502 173 S HA 0.570 5.040 4.470 0.001 0.000 0.304 173 S C -0.261 174.346 174.600 0.010 0.000 1.097 173 S CA -0.614 57.593 58.200 0.011 0.000 1.045 173 S CB 0.424 63.631 63.200 0.012 0.000 1.019 173 S HN 0.648 nan 8.310 nan 0.000 0.481 174 E N 1.707 121.913 120.200 0.010 0.000 2.259 174 E HA 0.282 4.632 4.350 0.001 0.000 0.281 174 E C -0.481 176.126 176.600 0.012 0.000 1.037 174 E CA -0.478 55.928 56.400 0.010 0.000 0.854 174 E CB 1.213 30.919 29.700 0.009 0.000 1.051 174 E HN 0.468 nan 8.360 nan 0.000 0.409 175 V N 4.952 124.873 119.914 0.012 0.000 2.557 175 V HA -0.119 4.001 4.120 0.001 0.000 0.301 175 V C 1.473 177.575 176.094 0.013 0.000 1.026 175 V CA 1.033 63.341 62.300 0.014 0.000 1.137 175 V CB 0.352 32.184 31.823 0.016 0.000 0.917 175 V HN 0.705 nan 8.190 nan 0.000 0.484 176 R N 3.142 123.650 120.500 0.014 0.000 2.105 176 R HA 0.130 4.470 4.340 0.001 0.000 0.214 176 R C 1.212 177.517 176.300 0.009 0.000 1.091 176 R CA -0.159 55.949 56.100 0.013 0.000 1.007 176 R CB 0.084 30.392 30.300 0.013 0.000 0.912 176 R HN 0.567 nan 8.270 nan 0.000 0.450 177 R N 2.044 122.548 120.500 0.007 0.000 2.501 177 R HA -0.058 4.283 4.340 0.001 0.000 0.319 177 R C -0.244 176.049 176.300 -0.011 0.000 0.913 177 R CA 0.313 56.409 56.100 -0.006 0.000 1.104 177 R CB 0.303 30.609 30.300 0.010 0.000 0.901 177 R HN -0.018 nan 8.270 nan 0.000 0.407 178 S N 2.900 118.582 115.700 -0.031 0.000 2.645 178 S HA 0.310 4.780 4.470 0.001 0.000 0.266 178 S C -0.040 174.544 174.600 -0.027 0.000 1.258 178 S CA -0.845 57.347 58.200 -0.013 0.000 0.990 178 S CB 0.646 63.862 63.200 0.028 0.000 0.967 178 S HN 0.500 nan 8.310 nan 0.000 0.556 179 R N 0.646 121.145 120.500 -0.002 0.000 2.649 179 R HA 0.412 4.753 4.340 0.001 0.000 0.270 179 R C -0.471 175.841 176.300 0.020 0.000 1.105 179 R CA -0.618 55.481 56.100 -0.001 0.000 1.193 179 R CB -0.216 30.084 30.300 -0.000 0.000 1.120 179 R HN 0.572 nan 8.270 nan 0.000 0.561 180 L N -0.131 121.107 121.223 0.025 0.000 2.333 180 L HA 0.383 4.723 4.340 0.001 0.000 0.280 180 L C -0.024 176.887 176.870 0.067 0.000 1.004 180 L CA -0.107 54.774 54.840 0.069 0.000 0.820 180 L CB 1.745 43.850 42.059 0.078 0.000 1.247 180 L HN 0.770 nan 8.230 nan 0.000 0.416 181 T N 2.191 116.803 114.554 0.097 0.000 2.934 181 T HA 0.624 4.974 4.350 0.001 0.000 0.283 181 T C 1.298 176.051 174.700 0.089 0.000 1.005 181 T CA -0.072 62.071 62.100 0.072 0.000 1.041 181 T CB 1.555 70.464 68.868 0.069 0.000 1.042 181 T HN 0.860 nan 8.240 nan 0.000 0.505 182 A N 1.786 124.636 122.820 0.050 0.000 1.927 182 A HA -0.134 4.186 4.320 0.001 0.000 0.220 182 A C 2.051 179.707 177.584 0.120 0.000 1.185 182 A CA 2.194 54.260 52.037 0.048 0.000 0.639 182 A CB -1.252 17.747 19.000 -0.000 0.000 0.820 182 A HN 0.942 nan 8.150 nan 0.000 0.451 183 D N -0.383 120.077 120.400 0.100 0.000 2.104 183 D HA -0.143 4.497 4.640 0.001 0.000 0.194 183 D C 2.107 178.487 176.300 0.133 0.000 0.994 183 D CA 1.552 55.615 54.000 0.104 0.000 0.830 183 D CB -0.347 40.496 40.800 0.071 0.000 0.959 183 D HN 0.675 nan 8.370 nan 0.000 0.452 184 E N -0.381 119.907 120.200 0.146 0.000 2.058 184 E HA -0.237 4.114 4.350 0.001 0.000 0.194 184 E C 2.194 178.908 176.600 0.190 0.000 0.997 184 E CA 0.894 57.392 56.400 0.164 0.000 0.801 184 E CB -0.529 29.300 29.700 0.215 0.000 0.746 184 E HN 0.433 nan 8.360 nan 0.000 0.450 185 Y N 2.330 122.695 120.300 0.109 0.000 2.081 185 Y HA -0.272 4.278 4.550 0.001 0.000 0.280 185 Y C 2.290 178.281 175.900 0.152 0.000 1.163 185 Y CA 1.369 59.548 58.100 0.131 0.000 1.135 185 Y CB -0.435 38.073 38.460 0.080 0.000 0.970 185 Y HN 0.012 nan 8.280 nan 0.000 0.498 186 L N 1.283 122.712 121.223 0.344 0.000 1.990 186 L HA -0.281 4.059 4.340 0.001 0.000 0.213 186 L C 2.208 179.139 176.870 0.102 0.000 1.072 186 L CA 2.301 57.288 54.840 0.247 0.000 0.755 186 L CB -1.130 41.069 42.059 0.233 0.000 0.889 186 L HN 0.398 nan 8.230 nan 0.000 0.432 187 K N -0.600 119.846 120.400 0.076 0.000 2.211 187 K HA -0.130 4.190 4.320 0.001 0.000 0.203 187 K C 2.069 178.661 176.600 -0.013 0.000 1.050 187 K CA 1.158 57.462 56.287 0.028 0.000 0.945 187 K CB 0.008 32.522 32.500 0.024 0.000 0.732 187 K HN 0.397 nan 8.250 nan 0.000 0.451 188 I N -0.408 120.143 120.570 -0.031 0.000 2.277 188 I HA -0.272 3.898 4.170 0.001 0.000 0.243 188 I C 2.181 178.256 176.117 -0.071 0.000 1.094 188 I CA 0.932 62.187 61.300 -0.075 0.000 1.393 188 I CB -0.360 37.574 38.000 -0.109 0.000 1.078 188 I HN 0.152 nan 8.210 nan 0.000 0.417 189 Y N 1.569 121.684 120.300 -0.308 0.000 2.181 189 Y HA -0.401 4.149 4.550 0.001 0.000 0.284 189 Y C 2.706 178.539 175.900 -0.112 0.000 1.179 189 Y CA 1.861 59.798 58.100 -0.272 0.000 1.179 189 Y CB -0.078 38.146 38.460 -0.392 0.000 0.973 189 Y HN 0.204 nan 8.280 nan 0.000 0.519 190 Q N -0.174 119.517 119.800 -0.182 0.000 2.046 190 Q HA -0.153 4.187 4.340 0.001 0.000 0.200 190 Q C 2.431 178.328 176.000 -0.173 0.000 0.975 190 Q CA 1.320 56.983 55.803 -0.233 0.000 0.836 190 Q CB -0.292 28.379 28.738 -0.112 0.000 0.896 190 Q HN 0.610 nan 8.270 nan 0.000 0.428 191 A N 0.343 123.097 122.820 -0.109 0.000 2.067 191 A HA -0.020 4.300 4.320 0.001 0.000 0.219 191 A C 2.033 179.569 177.584 -0.079 0.000 1.158 191 A CA 1.232 53.219 52.037 -0.084 0.000 0.661 191 A CB -0.566 18.394 19.000 -0.067 0.000 0.801 191 A HN 0.446 nan 8.150 nan 0.000 0.452 192 A N 0.768 123.542 122.820 -0.076 0.000 2.248 192 A HA -0.037 4.284 4.320 0.001 0.000 0.210 192 A C 1.737 179.277 177.584 -0.073 0.000 1.174 192 A CA 1.070 53.090 52.037 -0.029 0.000 0.750 192 A CB -0.634 18.399 19.000 0.054 0.000 0.780 192 A HN 0.807 nan 8.150 nan 0.000 0.478 193 E N 0.406 120.535 120.200 -0.119 0.000 2.106 193 E HA -0.184 4.167 4.350 0.001 0.000 0.192 193 E C 1.793 178.342 176.600 -0.084 0.000 0.984 193 E CA 1.521 57.849 56.400 -0.120 0.000 0.806 193 E CB -0.632 28.987 29.700 -0.134 0.000 0.750 193 E HN 0.626 nan 8.360 nan 0.000 0.458 194 S N 0.701 116.360 115.700 -0.068 0.000 2.515 194 S HA -0.011 4.460 4.470 0.001 0.000 0.231 194 S C 0.958 175.530 174.600 -0.047 0.000 0.987 194 S CA 0.127 58.295 58.200 -0.052 0.000 0.936 194 S CB -0.183 62.990 63.200 -0.045 0.000 0.766 194 S HN 0.144 nan 8.310 nan 0.000 0.528 195 S N 3.212 118.881 115.700 -0.050 0.000 2.610 195 S HA 0.507 4.978 4.470 0.001 0.000 0.273 195 S C -2.579 171.907 174.600 -0.190 0.000 1.274 195 S CA -1.290 56.879 58.200 -0.052 0.000 1.023 195 S CB 0.381 63.592 63.200 0.018 0.000 0.962 195 S HN 0.156 nan 8.310 nan 0.000 0.523 196 P HA 0.031 nan 4.420 nan 0.000 0.266 196 P C 1.076 177.982 177.300 -0.657 0.000 1.193 196 P CA -0.357 62.390 63.100 -0.589 0.000 0.770 196 P CB 0.097 31.225 31.700 -0.954 0.000 0.836 197 C N 1.267 120.310 119.300 -0.427 0.000 2.403 197 C HA -0.150 4.310 4.460 0.001 0.000 0.277 197 C C 2.365 177.309 174.990 -0.077 0.000 1.248 197 C CA 0.521 59.423 59.018 -0.193 0.000 1.762 197 C CB -2.169 25.530 27.740 -0.068 0.000 2.014 197 C HN 0.720 nan 8.230 nan 0.000 0.486 198 W N 1.267 122.619 121.300 0.087 0.000 2.374 198 W HA -0.036 4.624 4.660 0.001 0.000 0.288 198 W C 2.092 178.684 176.519 0.122 0.000 1.218 198 W CA 0.345 57.746 57.345 0.093 0.000 1.245 198 W CB -1.232 28.265 29.460 0.061 0.000 1.126 198 W HN 0.313 nan 8.180 nan 0.000 0.545 199 L N 2.580 124.118 121.223 0.525 0.000 1.963 199 L HA -0.265 4.075 4.340 0.001 0.000 0.220 199 L C 2.900 180.017 176.870 0.412 0.000 1.076 199 L CA 2.337 57.525 54.840 0.580 0.000 0.772 199 L CB -1.008 41.215 42.059 0.274 0.000 0.892 199 L HN -0.098 nan 8.230 nan 0.000 0.435 200 R N -0.631 120.047 120.500 0.296 0.000 2.115 200 R HA -0.229 4.111 4.340 0.001 0.000 0.239 200 R C 2.336 178.808 176.300 0.288 0.000 1.133 200 R CA 2.077 58.380 56.100 0.338 0.000 0.935 200 R CB -1.081 29.432 30.300 0.356 0.000 0.853 200 R HN 0.400 nan 8.270 nan 0.000 0.433 201 L N 1.017 122.400 121.223 0.266 0.000 2.013 201 L HA -0.164 4.177 4.340 0.001 0.000 0.212 201 L C 1.723 178.716 176.870 0.206 0.000 1.073 201 L CA 0.959 55.931 54.840 0.219 0.000 0.753 201 L CB -0.781 41.411 42.059 0.223 0.000 0.890 201 L HN 0.276 nan 8.230 nan 0.000 0.432 205 L N 2.439 123.691 121.223 0.049 0.000 2.034 205 L HA -0.211 4.129 4.340 0.001 0.000 0.217 205 L C 2.384 179.268 176.870 0.024 0.000 1.077 205 L CA 2.720 57.582 54.840 0.038 0.000 0.769 205 L CB -0.827 41.265 42.059 0.054 0.000 0.890 205 L HN 0.355 nan 8.230 nan 0.000 0.435 206 A N -1.613 121.222 122.820 0.025 0.000 1.883 206 A HA -0.189 4.132 4.320 0.001 0.000 0.217 206 A C 2.276 179.814 177.584 -0.077 0.000 1.186 206 A CA 2.254 54.281 52.037 -0.016 0.000 0.624 206 A CB -1.027 17.874 19.000 -0.165 0.000 0.822 206 A HN 0.313 nan 8.150 nan 0.000 0.444 207 V N -1.072 118.768 119.914 -0.124 0.000 2.379 207 V HA -0.172 3.949 4.120 0.001 0.000 0.245 207 V C 2.444 178.503 176.094 -0.058 0.000 1.044 207 V CA 1.736 63.940 62.300 -0.159 0.000 1.036 207 V CB -0.692 30.949 31.823 -0.304 0.000 0.664 207 V HN 0.370 nan 8.190 nan 0.000 0.453 208 V N 1.025 120.927 119.914 -0.020 0.000 2.427 208 V HA -0.189 3.931 4.120 0.001 0.000 0.248 208 V C 2.572 178.757 176.094 0.152 0.000 1.051 208 V CA 2.672 65.021 62.300 0.080 0.000 1.048 208 V CB -0.167 31.689 31.823 0.055 0.000 0.666 208 V HN 0.845 nan 8.190 nan 0.000 0.456 209 T N -3.454 111.139 114.554 0.065 0.000 3.037 209 T HA 0.222 4.573 4.350 0.001 0.000 0.251 209 T C 1.552 176.258 174.700 0.010 0.000 1.079 209 T CA 0.723 62.839 62.100 0.027 0.000 1.067 209 T CB 0.232 69.100 68.868 0.001 0.000 0.948 209 T HN 1.125 nan 8.240 nan 0.000 0.496 210 G N 1.976 110.794 108.800 0.029 0.000 2.341 210 G HA2 -0.218 3.742 3.960 0.001 0.000 0.292 210 G HA3 -0.218 3.742 3.960 0.001 0.000 0.292 210 G C -0.165 174.743 174.900 0.014 0.000 1.021 210 G CA 0.069 45.176 45.100 0.012 0.000 0.905 210 G HN 0.595 nan 8.290 nan 0.000 0.508 211 Q N -0.671 119.148 119.800 0.032 0.000 2.215 211 Q HA 0.400 4.741 4.340 0.001 0.000 0.256 211 Q C 0.934 177.000 176.000 0.111 0.000 0.972 211 Q CA -0.731 55.099 55.803 0.045 0.000 0.889 211 Q CB 1.005 29.752 28.738 0.014 0.000 1.281 211 Q HN 0.539 nan 8.270 nan 0.000 0.456 212 R N 0.529 121.084 120.500 0.092 0.000 2.522 212 R HA -0.019 4.321 4.340 0.001 0.000 0.284 212 R C 1.415 177.762 176.300 0.078 0.000 1.032 212 R CA -0.138 56.024 56.100 0.104 0.000 1.049 212 R CB 0.346 30.653 30.300 0.012 0.000 0.956 212 R HN 0.452 nan 8.270 nan 0.000 0.422 213 V N 4.393 124.370 119.914 0.105 0.000 2.250 213 V HA -0.252 3.868 4.120 0.001 0.000 0.250 213 V C 2.058 178.065 176.094 -0.145 0.000 1.060 213 V CA 2.732 64.962 62.300 -0.117 0.000 1.030 213 V CB -0.860 30.649 31.823 -0.524 0.000 0.643 213 V HN 1.073 nan 8.190 nan 0.000 0.445 214 G N -1.206 107.521 108.800 -0.121 0.000 2.503 214 G HA2 -0.306 3.654 3.960 0.001 0.000 0.221 214 G HA3 -0.306 3.654 3.960 0.001 0.000 0.221 214 G C 1.413 176.262 174.900 -0.086 0.000 1.131 214 G CA 1.112 46.146 45.100 -0.110 0.000 0.756 214 G HN 0.599 nan 8.290 nan 0.000 0.572 215 D N -0.234 120.130 120.400 -0.061 0.000 2.213 215 D HA 0.066 4.706 4.640 0.001 0.000 0.205 215 D C 2.635 178.904 176.300 -0.052 0.000 0.961 215 D CA 0.015 53.985 54.000 -0.049 0.000 0.853 215 D CB 0.076 40.856 40.800 -0.033 0.000 0.967 215 D HN 0.246 nan 8.370 nan 0.000 0.496 216 L N 0.782 121.978 121.223 -0.045 0.000 2.013 216 L HA -0.230 4.111 4.340 0.001 0.000 0.212 216 L C 2.247 179.071 176.870 -0.077 0.000 1.073 216 L CA 1.176 55.991 54.840 -0.042 0.000 0.753 216 L CB -0.131 41.927 42.059 -0.001 0.000 0.890 216 L HN 0.150 nan 8.230 nan 0.000 0.432 217 C N -1.080 118.155 119.300 -0.107 0.000 2.511 217 C HA 0.067 4.527 4.460 0.001 0.000 0.277 217 C C 1.129 176.062 174.990 -0.095 0.000 1.451 217 C CA -0.500 58.443 59.018 -0.125 0.000 1.735 217 C CB -1.572 26.070 27.740 -0.165 0.000 1.704 217 C HN 0.349 nan 8.230 nan 0.000 0.571 221 W N 1.498 122.813 121.300 0.026 0.000 2.468 221 W HA -0.136 4.525 4.660 0.001 0.000 0.262 221 W C 2.244 178.787 176.519 0.039 0.000 1.241 221 W CA 1.781 59.146 57.345 0.034 0.000 1.232 221 W CB 0.103 29.580 29.460 0.028 0.000 1.124 221 W HN 0.745 nan 8.180 nan 0.000 0.597 222 S N -1.070 114.758 115.700 0.213 0.000 2.522 222 S HA -0.114 4.356 4.470 0.001 0.000 0.227 222 S C 1.247 175.911 174.600 0.106 0.000 0.986 222 S CA 1.166 59.448 58.200 0.136 0.000 0.929 222 S CB -0.217 63.037 63.200 0.091 0.000 0.769 222 S HN 0.059 nan 8.310 nan 0.000 0.529 223 D N 1.286 121.742 120.400 0.094 0.000 2.348 223 D HA 0.218 4.859 4.640 0.001 0.000 0.216 223 D C 0.125 176.550 176.300 0.208 0.000 0.970 223 D CA 0.454 54.524 54.000 0.116 0.000 0.889 223 D CB -0.063 40.769 40.800 0.053 0.000 0.912 223 D HN 0.509 nan 8.370 nan 0.000 0.524 224 I N 1.085 121.749 120.570 0.157 0.000 2.312 224 I HA 0.186 4.356 4.170 0.001 0.000 0.290 224 I C -0.671 175.558 176.117 0.187 0.000 1.008 224 I CA -0.575 60.818 61.300 0.155 0.000 1.226 224 I CB 1.666 39.721 38.000 0.092 0.000 1.371 224 I HN -0.376 nan 8.210 nan 0.000 0.468 225 V N 4.561 124.610 119.914 0.225 0.000 2.525 225 V HA 0.284 4.404 4.120 0.001 0.000 0.299 225 V C -0.373 175.779 176.094 0.097 0.000 1.034 225 V CA -0.825 61.591 62.300 0.194 0.000 0.863 225 V CB 1.502 33.505 31.823 0.299 0.000 0.999 225 V HN 0.763 nan 8.190 nan 0.000 0.423 226 D N 3.945 124.360 120.400 0.025 0.000 2.686 226 D HA -0.186 4.455 4.640 0.001 0.000 0.235 226 D C 1.311 177.475 176.300 -0.226 0.000 1.160 226 D CA 1.876 55.831 54.000 -0.076 0.000 0.645 226 D CB -0.995 39.761 40.800 -0.073 0.000 1.039 226 D HN 1.615 nan 8.370 nan 0.000 0.423 227 G N -0.803 107.910 108.800 -0.145 0.000 2.143 227 G HA2 -0.331 3.630 3.960 0.001 0.000 0.249 227 G HA3 -0.331 3.630 3.960 0.001 0.000 0.249 227 G C 0.004 174.828 174.900 -0.127 0.000 0.981 227 G CA 0.293 45.287 45.100 -0.177 0.000 0.665 227 G HN 0.556 nan 8.290 nan 0.000 0.528 228 Y N -1.296 118.955 120.300 -0.083 0.000 2.391 228 Y HA 0.556 5.106 4.550 0.001 0.000 0.341 228 Y C -0.072 175.703 175.900 -0.208 0.000 0.965 228 Y CA -1.459 56.529 58.100 -0.186 0.000 1.067 228 Y CB 1.953 40.225 38.460 -0.314 0.000 1.199 228 Y HN 0.131 nan 8.280 nan 0.000 0.450 229 L N 5.026 126.227 121.223 -0.035 0.000 2.257 229 L HA 0.391 4.732 4.340 0.001 0.000 0.290 229 L C -1.476 175.320 176.870 -0.124 0.000 1.044 229 L CA -0.656 54.150 54.840 -0.057 0.000 0.810 229 L CB -0.257 41.768 42.059 -0.057 0.000 1.193 229 L HN 0.400 nan 8.230 nan 0.000 0.425 230 Y N 4.570 124.861 120.300 -0.015 0.000 2.365 230 Y HA 0.516 5.066 4.550 0.001 0.000 0.340 230 Y C 0.086 175.957 175.900 -0.048 0.000 1.016 230 Y CA -0.258 57.822 58.100 -0.034 0.000 1.196 230 Y CB 1.194 39.644 38.460 -0.016 0.000 1.167 230 Y HN 0.397 nan 8.280 nan 0.000 0.509 231 V N 2.598 122.560 119.914 0.081 0.000 2.588 231 V HA 0.351 4.471 4.120 0.001 0.000 0.304 231 V C -0.479 175.629 176.094 0.022 0.000 1.042 231 V CA -1.294 61.023 62.300 0.028 0.000 0.877 231 V CB 1.879 33.692 31.823 -0.018 0.000 0.996 231 V HN 0.666 nan 8.190 nan 0.000 0.425 232 E N 2.934 123.140 120.200 0.010 0.000 2.063 232 E HA 0.212 4.563 4.350 0.001 0.000 0.265 232 E C -0.456 176.133 176.600 -0.018 0.000 0.919 232 E CA -0.408 55.990 56.400 -0.004 0.000 0.756 232 E CB 1.185 30.880 29.700 -0.008 0.000 1.120 232 E HN 0.743 nan 8.360 nan 0.000 0.414 233 Q N 2.266 122.052 119.800 -0.023 0.000 2.244 233 Q HA -0.014 4.326 4.340 0.001 0.000 0.278 233 Q C 0.882 176.862 176.000 -0.034 0.000 1.093 233 Q CA 0.153 55.938 55.803 -0.030 0.000 0.916 233 Q CB 0.974 29.693 28.738 -0.031 0.000 1.159 233 Q HN 0.505 nan 8.270 nan 0.000 0.384 234 S N 3.679 119.356 115.700 -0.039 0.000 2.368 234 S HA -0.144 4.326 4.470 0.001 0.000 0.225 234 S C 1.584 176.156 174.600 -0.046 0.000 1.030 234 S CA 1.195 59.369 58.200 -0.043 0.000 0.999 234 S CB 0.133 63.304 63.200 -0.049 0.000 0.844 234 S HN 0.607 nan 8.310 nan 0.000 0.459 235 K N -0.045 120.325 120.400 -0.049 0.000 2.002 235 K HA -0.083 4.237 4.320 0.001 0.000 0.209 235 K C 1.784 178.357 176.600 -0.046 0.000 1.048 235 K CA 1.840 58.096 56.287 -0.052 0.000 0.930 235 K CB -0.350 32.112 32.500 -0.062 0.000 0.714 235 K HN 0.600 nan 8.250 nan 0.000 0.438 236 T N -4.548 109.980 114.554 -0.043 0.000 3.043 236 T HA 0.256 4.606 4.350 0.001 0.000 0.272 236 T C 1.025 175.707 174.700 -0.031 0.000 0.990 236 T CA 0.573 62.651 62.100 -0.037 0.000 0.897 236 T CB 0.935 69.779 68.868 -0.040 0.000 1.111 236 T HN 0.355 nan 8.240 nan 0.000 0.529 237 G N 1.479 110.261 108.800 -0.030 0.000 2.184 237 G HA2 -0.269 3.691 3.960 0.001 0.000 0.264 237 G HA3 -0.269 3.691 3.960 0.001 0.000 0.264 237 G C 0.113 175.000 174.900 -0.021 0.000 0.975 237 G CA 0.005 45.090 45.100 -0.025 0.000 0.642 237 G HN 0.836 nan 8.290 nan 0.000 0.536 238 V N 0.597 120.498 119.914 -0.021 0.000 2.673 238 V HA 0.314 4.434 4.120 0.001 0.000 0.303 238 V C 0.775 176.858 176.094 -0.019 0.000 1.046 238 V CA 0.458 62.747 62.300 -0.018 0.000 1.126 238 V CB 1.027 32.840 31.823 -0.017 0.000 0.934 238 V HN 0.377 nan 8.190 nan 0.000 0.487 239 K N 5.753 126.144 120.400 -0.015 0.000 2.235 239 K HA 0.772 5.092 4.320 0.001 0.000 0.266 239 K C -0.657 175.924 176.600 -0.032 0.000 0.980 239 K CA -0.392 55.892 56.287 -0.006 0.000 0.849 239 K CB 1.607 34.114 32.500 0.012 0.000 1.098 239 K HN 0.719 nan 8.250 nan 0.000 0.445 240 I N -1.563 118.981 120.570 -0.043 0.000 2.969 240 I HA 0.741 4.911 4.170 0.001 0.000 0.307 240 I C -1.132 174.885 176.117 -0.166 0.000 1.149 240 I CA -1.337 59.890 61.300 -0.122 0.000 1.008 240 I CB 2.443 40.355 38.000 -0.145 0.000 1.232 240 I HN 0.491 nan 8.210 nan 0.000 0.435 241 A N 5.174 127.805 122.820 -0.315 0.000 2.363 241 A HA 0.782 5.103 4.320 0.001 0.000 0.296 241 A C -0.707 176.607 177.584 -0.450 0.000 1.237 241 A CA -0.412 51.328 52.037 -0.495 0.000 0.773 241 A CB 0.328 18.858 19.000 -0.783 0.000 1.153 241 A HN 0.661 nan 8.150 nan 0.000 0.473 242 I N 4.478 124.882 120.570 -0.277 0.000 2.325 242 I HA 0.293 4.464 4.170 0.001 0.000 0.291 242 I C -2.000 174.093 176.117 -0.040 0.000 1.019 242 I CA -2.042 59.157 61.300 -0.169 0.000 1.302 242 I CB 1.609 39.541 38.000 -0.113 0.000 1.401 242 I HN 0.402 nan 8.210 nan 0.000 0.485 243 P HA 0.050 nan 4.420 nan 0.000 0.271 243 P C 0.711 178.094 177.300 0.139 0.000 1.220 243 P CA -0.269 63.000 63.100 0.281 0.000 0.768 243 P CB 0.594 32.481 31.700 0.312 0.000 0.848 244 T N -0.635 113.979 114.554 0.099 0.000 3.228 244 T HA 0.021 4.372 4.350 0.001 0.000 0.261 244 T C 1.292 176.008 174.700 0.027 0.000 1.171 244 T CA 0.779 62.905 62.100 0.043 0.000 1.056 244 T CB -0.608 68.271 68.868 0.018 0.000 0.938 244 T HN 0.403 nan 8.240 nan 0.000 0.539 245 A N 0.194 123.038 122.820 0.041 0.000 2.348 245 A HA 0.562 4.882 4.320 0.001 0.000 0.224 245 A C 0.556 178.153 177.584 0.022 0.000 1.227 245 A CA -0.449 51.586 52.037 -0.003 0.000 0.885 245 A CB -0.117 18.880 19.000 -0.005 0.000 0.933 245 A HN 0.433 nan 8.150 nan 0.000 0.506 246 L N 1.293 122.588 121.223 0.119 0.000 2.439 246 L HA 0.304 4.644 4.340 0.001 0.000 0.269 246 L C 0.454 177.500 176.870 0.292 0.000 1.179 246 L CA 0.718 55.710 54.840 0.254 0.000 0.828 246 L CB 0.163 42.417 42.059 0.325 0.000 1.106 246 L HN 0.609 nan 8.230 nan 0.000 0.467 247 H N 0.790 119.950 119.070 0.149 0.000 3.029 247 H HA 0.530 5.086 4.556 0.001 0.000 0.358 247 H C -1.193 174.133 175.328 -0.003 0.000 1.129 247 H CA -1.116 54.970 56.048 0.063 0.000 1.230 247 H CB 1.091 30.870 29.762 0.029 0.000 1.827 247 H HN 0.301 nan 8.280 nan 0.000 0.530 248 I N 3.355 123.889 120.570 -0.060 0.000 2.291 248 I HA -0.021 4.150 4.170 0.001 0.000 0.290 248 I C 0.373 176.362 176.117 -0.214 0.000 1.050 248 I CA -0.016 61.133 61.300 -0.253 0.000 1.245 248 I CB 1.178 38.975 38.000 -0.338 0.000 1.405 248 I HN 0.896 nan 8.210 nan 0.000 0.478 249 D N 5.279 125.533 120.400 -0.242 0.000 2.117 249 D HA -0.125 4.515 4.640 0.001 0.000 0.198 249 D C 1.959 178.177 176.300 -0.135 0.000 0.982 249 D CA 1.178 55.059 54.000 -0.199 0.000 0.828 249 D CB 0.514 41.197 40.800 -0.195 0.000 0.967 249 D HN 0.670 nan 8.370 nan 0.000 0.464 250 A N 0.237 122.972 122.820 -0.140 0.000 2.070 250 A HA -0.089 4.232 4.320 0.001 0.000 0.220 250 A C 2.064 179.595 177.584 -0.088 0.000 1.159 250 A CA 0.998 52.974 52.037 -0.103 0.000 0.656 250 A CB -0.240 18.696 19.000 -0.106 0.000 0.800 250 A HN 0.228 nan 8.150 nan 0.000 0.453 251 L N -2.226 118.926 121.223 -0.119 0.000 2.966 251 L HA 0.322 4.662 4.340 0.001 0.000 0.262 251 L C 1.174 178.009 176.870 -0.058 0.000 1.165 251 L CA 0.374 55.158 54.840 -0.094 0.000 0.978 251 L CB 0.498 42.435 42.059 -0.204 0.000 1.337 251 L HN 0.437 nan 8.230 nan 0.000 0.563 252 G N 1.908 110.672 108.800 -0.059 0.000 2.333 252 G HA2 -0.268 3.692 3.960 0.001 0.000 0.296 252 G HA3 -0.268 3.692 3.960 0.001 0.000 0.296 252 G C -0.324 174.572 174.900 -0.008 0.000 1.059 252 G CA 0.099 45.188 45.100 -0.019 0.000 1.050 252 G HN 0.270 nan 8.290 nan 0.000 0.508 253 I N 0.261 120.817 120.570 -0.023 0.000 2.466 253 I HA 0.535 4.705 4.170 0.001 0.000 0.289 253 I C 0.344 176.499 176.117 0.062 0.000 1.026 253 I CA -0.617 60.681 61.300 -0.004 0.000 1.078 253 I CB 2.083 40.043 38.000 -0.066 0.000 1.249 253 I HN 0.213 nan 8.210 nan 0.000 0.429 257 E N 0.651 120.877 120.200 0.043 0.000 2.110 257 E HA -0.108 4.243 4.350 0.001 0.000 0.193 257 E C 1.071 177.716 176.600 0.075 0.000 0.988 257 E CA 1.800 58.235 56.400 0.058 0.000 0.804 257 E CB 0.144 29.875 29.700 0.052 0.000 0.745 257 E HN 0.333 nan 8.360 nan 0.000 0.458 258 T N 1.578 116.173 114.554 0.068 0.000 2.737 258 T HA -0.095 4.255 4.350 0.001 0.000 0.265 258 T C 2.025 176.781 174.700 0.094 0.000 1.038 258 T CA 0.642 62.787 62.100 0.076 0.000 1.144 258 T CB -0.172 68.728 68.868 0.055 0.000 0.866 258 T HN 0.097 nan 8.240 nan 0.000 0.434 259 L N 1.022 122.290 121.223 0.076 0.000 2.042 259 L HA -0.136 4.205 4.340 0.001 0.000 0.210 259 L C 2.297 179.318 176.870 0.251 0.000 1.076 259 L CA 1.284 56.172 54.840 0.080 0.000 0.749 259 L CB -0.509 41.560 42.059 0.017 0.000 0.893 259 L HN 0.213 nan 8.230 nan 0.000 0.432 260 D N -0.465 120.067 120.400 0.221 0.000 2.317 260 D HA -0.102 4.538 4.640 0.001 0.000 0.211 260 D C 2.055 178.470 176.300 0.192 0.000 0.966 260 D CA 0.710 54.855 54.000 0.242 0.000 0.876 260 D CB 0.104 41.001 40.800 0.161 0.000 0.927 260 D HN 0.260 nan 8.370 nan 0.000 0.519 261 K N 0.147 120.647 120.400 0.167 0.000 2.217 261 K HA -0.057 4.263 4.320 0.001 0.000 0.202 261 K C 2.027 178.739 176.600 0.186 0.000 1.051 261 K CA 0.616 56.992 56.287 0.147 0.000 0.952 261 K CB 0.140 32.718 32.500 0.130 0.000 0.736 261 K HN 0.178 nan 8.250 nan 0.000 0.453 262 C N 1.342 120.793 119.300 0.251 0.000 2.457 262 C HA -0.058 4.403 4.460 0.001 0.000 0.278 262 C C 2.395 177.642 174.990 0.428 0.000 1.309 262 C CA 0.687 59.903 59.018 0.330 0.000 1.735 262 C CB -0.788 27.143 27.740 0.318 0.000 1.992 262 C HN 0.518 nan 8.230 nan 0.000 0.493 263 K N 2.556 123.232 120.400 0.459 0.000 2.103 263 K HA -0.172 4.148 4.320 0.001 0.000 0.204 263 K C 1.881 178.461 176.600 -0.034 0.000 1.052 263 K CA 1.912 58.206 56.287 0.011 0.000 0.945 263 K CB -0.392 31.787 32.500 -0.535 0.000 0.722 263 K HN 0.676 nan 8.250 nan 0.000 0.443 264 E N 1.349 121.573 120.200 0.041 0.000 2.051 264 E HA -0.112 4.238 4.350 0.001 0.000 0.189 264 E C 1.995 178.622 176.600 0.044 0.000 0.979 264 E CA 0.855 57.268 56.400 0.021 0.000 0.803 264 E CB -0.124 29.591 29.700 0.025 0.000 0.761 264 E HN 0.428 nan 8.360 nan 0.000 0.451 265 I N 0.725 121.344 120.570 0.083 0.000 2.584 265 I HA -0.121 4.049 4.170 0.001 0.000 0.255 265 I C 2.194 178.374 176.117 0.104 0.000 1.145 265 I CA 0.589 61.940 61.300 0.085 0.000 1.462 265 I CB 0.063 38.120 38.000 0.096 0.000 1.102 265 I HN 0.182 nan 8.210 nan 0.000 0.433 266 L N 0.050 121.359 121.223 0.142 0.000 2.269 266 L HA 0.303 4.644 4.340 0.001 0.000 0.200 266 L C 1.041 177.987 176.870 0.126 0.000 1.069 266 L CA 0.355 55.298 54.840 0.171 0.000 0.804 266 L CB -0.814 41.391 42.059 0.242 0.000 0.987 266 L HN 0.333 nan 8.230 nan 0.000 0.468 267 G N 0.848 109.701 108.800 0.089 0.000 2.345 267 G HA2 0.045 4.005 3.960 0.001 0.000 0.205 267 G HA3 0.045 4.005 3.960 0.001 0.000 0.205 267 G C 0.103 175.020 174.900 0.027 0.000 0.534 267 G CA 0.247 45.345 45.100 -0.003 0.000 0.968 267 G HN 0.675 nan 8.290 nan 0.000 0.330 268 G N 0.975 109.796 108.800 0.036 0.000 2.451 268 G HA2 0.635 4.595 3.960 0.001 0.000 0.292 268 G HA3 0.635 4.595 3.960 0.001 0.000 0.292 268 G C 0.334 175.318 174.900 0.139 0.000 1.427 268 G CA 0.284 45.429 45.100 0.075 0.000 0.792 268 G HN 0.397 nan 8.290 nan 0.000 0.498 269 E N -0.548 119.733 120.200 0.134 0.000 2.110 269 E HA -0.037 4.313 4.350 0.001 0.000 0.193 269 E C 1.178 177.962 176.600 0.307 0.000 0.988 269 E CA 1.457 57.969 56.400 0.186 0.000 0.804 269 E CB -0.192 29.570 29.700 0.102 0.000 0.745 269 E HN 0.555 nan 8.360 nan 0.000 0.458 270 T N -0.495 114.188 114.554 0.214 0.000 2.910 270 T HA 0.242 4.593 4.350 0.001 0.000 0.293 270 T C 1.280 176.102 174.700 0.203 0.000 1.015 270 T CA -0.535 61.647 62.100 0.137 0.000 1.094 270 T CB 1.559 70.451 68.868 0.040 0.000 0.968 270 T HN -0.056 nan 8.240 nan 0.000 0.521 271 I N 0.388 120.911 120.570 -0.079 0.000 2.315 271 I HA -0.017 4.153 4.170 0.001 0.000 0.248 271 I C 0.629 176.775 176.117 0.049 0.000 1.117 271 I CA 1.073 62.239 61.300 -0.222 0.000 1.404 271 I CB 0.038 37.636 38.000 -0.671 0.000 1.071 271 I HN 0.527 nan 8.210 nan 0.000 0.419 272 I N 1.387 121.959 120.570 0.004 0.000 2.331 272 I HA 0.392 4.562 4.170 0.001 0.000 0.292 272 I C 0.197 176.309 176.117 -0.008 0.000 0.998 272 I CA 0.008 61.321 61.300 0.022 0.000 1.267 272 I CB 0.938 38.915 38.000 -0.038 0.000 1.386 272 I HN -0.032 nan 8.210 nan 0.000 0.476 273 A N 4.696 127.530 122.820 0.025 0.000 2.566 273 A HA 0.707 5.028 4.320 0.001 0.000 0.292 273 A C -0.326 177.251 177.584 -0.012 0.000 1.112 273 A CA -0.448 51.587 52.037 -0.003 0.000 0.707 273 A CB 1.552 20.609 19.000 0.095 0.000 1.302 273 A HN 0.535 nan 8.150 nan 0.000 0.409 274 S N -0.810 114.878 115.700 -0.020 0.000 2.634 274 S HA 0.326 4.796 4.470 0.001 0.000 0.261 274 S C 1.489 176.248 174.600 0.265 0.000 1.271 274 S CA 0.380 58.644 58.200 0.107 0.000 0.985 274 S CB 0.612 63.830 63.200 0.030 0.000 0.968 274 S HN 0.738 nan 8.310 nan 0.000 0.568 275 T N 1.451 116.186 114.554 0.302 0.000 2.881 275 T HA -0.049 4.301 4.350 0.001 0.000 0.270 275 T C 1.447 176.213 174.700 0.111 0.000 1.068 275 T CA 0.941 63.150 62.100 0.183 0.000 1.131 275 T CB -0.090 68.858 68.868 0.132 0.000 0.871 275 T HN 0.378 nan 8.240 nan 0.000 0.479 276 R N 0.871 121.427 120.500 0.095 0.000 2.480 276 R HA 0.176 4.516 4.340 0.001 0.000 0.277 276 R C -0.008 176.323 176.300 0.051 0.000 1.008 276 R CA -0.121 56.015 56.100 0.060 0.000 1.090 276 R CB -0.085 30.242 30.300 0.045 0.000 1.234 276 R HN 0.251 nan 8.270 nan 0.000 0.549 277 R N 0.311 120.851 120.500 0.066 0.000 3.776 277 R HA -0.154 4.186 4.340 0.001 0.000 0.312 277 R C -0.856 175.470 176.300 0.042 0.000 1.181 277 R CA 1.106 57.240 56.100 0.058 0.000 0.836 277 R CB -1.371 28.954 30.300 0.041 0.000 1.324 277 R HN 0.423 nan 8.270 nan 0.000 0.501 278 E N 0.193 120.411 120.200 0.030 0.000 2.320 278 E HA 0.412 4.763 4.350 0.001 0.000 0.264 278 E C -2.536 174.049 176.600 -0.025 0.000 0.923 278 E CA -2.330 54.074 56.400 0.005 0.000 0.796 278 E CB 1.897 31.596 29.700 -0.002 0.000 1.262 278 E HN -0.164 nan 8.360 nan 0.000 0.428 279 P HA 0.129 nan 4.420 nan 0.000 0.271 279 P C -0.650 176.577 177.300 -0.121 0.000 1.216 279 P CA 0.085 63.144 63.100 -0.069 0.000 0.776 279 P CB 0.505 32.175 31.700 -0.049 0.000 0.881 280 L N 1.473 122.580 121.223 -0.193 0.000 2.387 280 L HA 0.340 4.680 4.340 0.001 0.000 0.266 280 L C 0.532 177.274 176.870 -0.214 0.000 1.059 280 L CA -0.433 54.250 54.840 -0.262 0.000 0.801 280 L CB 0.920 42.694 42.059 -0.474 0.000 1.223 280 L HN 0.294 nan 8.230 nan 0.000 0.456 281 S N -0.337 115.240 115.700 -0.204 0.000 2.489 281 S HA 0.073 4.544 4.470 0.001 0.000 0.277 281 S C 1.115 175.603 174.600 -0.187 0.000 1.230 281 S CA -0.349 57.756 58.200 -0.159 0.000 1.053 281 S CB 1.452 64.584 63.200 -0.113 0.000 0.955 281 S HN 0.794 nan 8.310 nan 0.000 0.488 282 S N 3.989 119.584 115.700 -0.174 0.000 2.406 282 S HA -0.267 4.203 4.470 0.001 0.000 0.242 282 S C 2.061 176.543 174.600 -0.196 0.000 1.079 282 S CA 1.673 59.751 58.200 -0.203 0.000 1.133 282 S CB -1.361 61.744 63.200 -0.159 0.000 1.005 282 S HN 0.873 nan 8.310 nan 0.000 0.443 283 G N 1.539 110.264 108.800 -0.124 0.000 2.432 283 G HA2 -0.109 3.851 3.960 0.001 0.000 0.219 283 G HA3 -0.109 3.851 3.960 0.001 0.000 0.219 283 G C 1.485 176.364 174.900 -0.035 0.000 1.135 283 G CA 1.446 46.505 45.100 -0.068 0.000 0.767 283 G HN 0.631 nan 8.290 nan 0.000 0.550 284 T N 0.764 115.274 114.554 -0.073 0.000 2.737 284 T HA -0.094 4.257 4.350 0.001 0.000 0.265 284 T C 2.378 177.068 174.700 -0.017 0.000 1.038 284 T CA 0.948 63.026 62.100 -0.036 0.000 1.144 284 T CB -0.470 68.305 68.868 -0.154 0.000 0.866 284 T HN 0.021 nan 8.240 nan 0.000 0.434 285 V N 1.600 121.406 119.914 -0.180 0.000 2.231 285 V HA -0.239 3.881 4.120 0.001 0.000 0.248 285 V C 2.903 179.023 176.094 0.043 0.000 1.054 285 V CA 2.377 64.578 62.300 -0.165 0.000 1.015 285 V CB -0.844 30.735 31.823 -0.407 0.000 0.638 285 V HN 0.624 nan 8.190 nan 0.000 0.444 286 S N -0.886 114.768 115.700 -0.076 0.000 2.370 286 S HA -0.286 4.184 4.470 0.001 0.000 0.226 286 S C 2.183 176.969 174.600 0.311 0.000 1.033 286 S CA 2.083 60.377 58.200 0.156 0.000 1.011 286 S CB -0.455 62.788 63.200 0.072 0.000 0.852 286 S HN 0.529 nan 8.310 nan 0.000 0.457 287 R N -1.217 119.427 120.500 0.241 0.000 2.096 287 R HA -0.135 4.205 4.340 0.001 0.000 0.240 287 R C 2.019 178.544 176.300 0.375 0.000 1.139 287 R CA 2.121 58.390 56.100 0.282 0.000 0.952 287 R CB -0.440 30.033 30.300 0.288 0.000 0.854 287 R HN 0.531 nan 8.270 nan 0.000 0.436 288 Y N -0.730 119.719 120.300 0.248 0.000 2.337 288 Y HA -0.060 4.490 4.550 0.001 0.000 0.293 288 Y C 1.043 177.122 175.900 0.298 0.000 1.123 288 Y CA 0.170 58.435 58.100 0.275 0.000 1.201 288 Y CB -0.465 38.229 38.460 0.390 0.000 1.011 288 Y HN -0.011 nan 8.280 nan 0.000 0.545 292 A N 2.044 124.818 122.820 -0.077 0.000 1.972 292 A HA -0.104 4.216 4.320 0.001 0.000 0.219 292 A C 2.138 179.640 177.584 -0.137 0.000 1.169 292 A CA 1.449 53.431 52.037 -0.091 0.000 0.635 292 A CB -0.467 18.499 19.000 -0.056 0.000 0.810 292 A HN 0.192 nan 8.150 nan 0.000 0.446 293 R N -0.468 119.908 120.500 -0.206 0.000 2.088 293 R HA -0.149 4.192 4.340 0.001 0.000 0.232 293 R C 2.357 178.644 176.300 -0.023 0.000 1.136 293 R CA 1.925 57.934 56.100 -0.152 0.000 0.926 293 R CB -0.307 29.882 30.300 -0.185 0.000 0.837 293 R HN 0.513 nan 8.270 nan 0.000 0.429 294 K N -0.193 120.190 120.400 -0.028 0.000 2.032 294 K HA -0.143 4.177 4.320 0.001 0.000 0.209 294 K C 1.900 178.488 176.600 -0.020 0.000 1.048 294 K CA 1.561 57.845 56.287 -0.004 0.000 0.927 294 K CB -0.130 32.358 32.500 -0.020 0.000 0.712 294 K HN 0.201 nan 8.250 nan 0.000 0.441 295 A N 0.467 123.262 122.820 -0.041 0.000 2.121 295 A HA -0.118 4.202 4.320 0.001 0.000 0.218 295 A C 1.976 179.535 177.584 -0.042 0.000 1.154 295 A CA 1.860 53.870 52.037 -0.044 0.000 0.679 295 A CB -0.433 18.534 19.000 -0.054 0.000 0.795 295 A HN 0.459 nan 8.150 nan 0.000 0.458 296 S N -1.175 114.502 115.700 -0.039 0.000 2.436 296 S HA 0.274 4.744 4.470 0.001 0.000 0.228 296 S C 1.609 176.184 174.600 -0.040 0.000 1.014 296 S CA 1.450 59.628 58.200 -0.036 0.000 0.950 296 S CB -0.470 62.715 63.200 -0.025 0.000 0.784 296 S HN 1.899 nan 8.310 nan 0.000 0.504 297 G N 0.813 109.591 108.800 -0.036 0.000 2.162 297 G HA2 -0.212 3.748 3.960 0.001 0.000 0.260 297 G HA3 -0.212 3.748 3.960 0.001 0.000 0.260 297 G C 0.048 174.879 174.900 -0.116 0.000 0.976 297 G CA 0.459 45.525 45.100 -0.056 0.000 0.655 297 G HN 0.552 nan 8.290 nan 0.000 0.533 298 L N 0.667 121.788 121.223 -0.169 0.000 2.464 298 L HA 0.455 4.795 4.340 0.001 0.000 0.264 298 L C 0.745 177.196 176.870 -0.699 0.000 1.199 298 L CA 0.140 54.739 54.840 -0.401 0.000 0.818 298 L CB 1.071 42.869 42.059 -0.436 0.000 1.102 298 L HN 0.192 nan 8.230 nan 0.000 0.473 299 S N 0.917 116.169 115.700 -0.747 0.000 2.501 299 S HA 0.759 5.229 4.470 0.001 0.000 0.301 299 S C -0.844 173.263 174.600 -0.822 0.000 1.096 299 S CA -0.459 57.375 58.200 -0.610 0.000 1.063 299 S CB 1.303 64.347 63.200 -0.260 0.000 1.042 299 S HN 0.284 nan 8.310 nan 0.000 0.494 300 F N 0.488 120.437 119.950 -0.001 0.000 2.629 300 F HA 0.559 5.087 4.527 0.000 0.000 0.316 300 F C 0.014 175.816 175.800 0.004 0.000 1.081 300 F CA -1.251 56.751 58.000 0.003 0.000 0.954 300 F CB 0.947 39.950 39.000 0.005 0.000 1.337 300 F HN 0.383 nan 8.300 nan 0.000 0.474 301 E N 0.891 121.212 120.200 0.202 0.000 2.259 301 E HA 0.552 4.902 4.350 0.001 0.000 0.281 301 E C 0.519 177.184 176.600 0.109 0.000 1.027 301 E CA 0.522 56.992 56.400 0.116 0.000 0.838 301 E CB 0.826 30.572 29.700 0.076 0.000 1.066 301 E HN 0.914 nan 8.360 nan 0.000 0.401 302 G N 4.344 113.191 108.800 0.079 0.000 2.528 302 G HA2 -0.270 3.690 3.960 0.001 0.000 0.262 302 G HA3 -0.270 3.690 3.960 0.001 0.000 0.262 302 G C -0.706 174.229 174.900 0.058 0.000 1.200 302 G CA -0.059 45.075 45.100 0.056 0.000 0.951 302 G HN 0.682 nan 8.290 nan 0.000 0.566 303 D N 3.203 123.619 120.400 0.026 0.000 2.341 303 D HA 0.543 5.183 4.640 0.001 0.000 0.245 303 D C -1.944 174.315 176.300 -0.067 0.000 1.106 303 D CA -0.478 53.521 54.000 -0.001 0.000 0.905 303 D CB 0.855 41.651 40.800 -0.007 0.000 1.202 303 D HN 0.294 nan 8.370 nan 0.000 0.426 304 P HA 0.221 nan 4.420 nan 0.000 0.275 304 P C -2.476 174.580 177.300 -0.408 0.000 1.227 304 P CA -1.144 61.669 63.100 -0.479 0.000 0.781 304 P CB 0.143 31.630 31.700 -0.356 0.000 0.906 305 P HA 0.034 nan 4.420 nan 0.000 0.270 305 P C 0.046 177.300 177.300 -0.077 0.000 1.221 305 P CA 0.391 63.354 63.100 -0.229 0.000 0.788 305 P CB 0.249 31.812 31.700 -0.227 0.000 0.904 306 T N -2.151 112.468 114.554 0.108 0.000 2.804 306 T HA 0.347 4.697 4.350 0.001 0.000 0.290 306 T C 0.637 175.610 174.700 0.456 0.000 1.099 306 T CA -0.569 61.712 62.100 0.302 0.000 1.011 306 T CB 0.191 69.200 68.868 0.236 0.000 1.291 306 T HN 0.155 nan 8.240 nan 0.000 0.523 307 F N 1.456 121.639 119.950 0.389 0.000 2.045 307 F HA -0.202 4.325 4.527 0.001 0.000 0.297 307 F C 2.446 178.229 175.800 -0.028 0.000 1.114 307 F CA 2.926 60.879 58.000 -0.078 0.000 1.207 307 F CB -0.863 38.067 39.000 -0.116 0.000 0.964 307 F HN 0.950 nan 8.300 nan 0.000 0.486 308 H N 0.391 119.665 119.070 0.340 0.000 2.431 308 H HA -0.196 4.360 4.556 0.001 0.000 0.297 308 H C 2.158 177.504 175.328 0.030 0.000 1.115 308 H CA 1.954 58.123 56.048 0.201 0.000 1.277 308 H CB -0.603 29.244 29.762 0.143 0.000 1.372 308 H HN 0.274 nan 8.280 nan 0.000 0.516 309 E N 0.500 120.680 120.200 -0.032 0.000 2.236 309 E HA -0.197 4.154 4.350 0.001 0.000 0.205 309 E C 2.400 178.889 176.600 -0.186 0.000 1.028 309 E CA 1.290 57.629 56.400 -0.101 0.000 0.827 309 E CB -0.506 29.218 29.700 0.040 0.000 0.735 309 E HN 0.613 nan 8.360 nan 0.000 0.470 310 L N -0.542 120.511 121.223 -0.284 0.000 2.141 310 L HA -0.110 4.230 4.340 0.001 0.000 0.209 310 L C 2.686 179.394 176.870 -0.269 0.000 1.094 310 L CA 1.041 55.685 54.840 -0.328 0.000 0.763 310 L CB -0.249 41.425 42.059 -0.641 0.000 0.908 310 L HN -0.000 nan 8.230 nan 0.000 0.437 311 R N -0.936 119.391 120.500 -0.288 0.000 2.092 311 R HA -0.096 4.244 4.340 0.001 0.000 0.231 311 R C 2.562 178.744 176.300 -0.197 0.000 1.119 311 R CA 1.266 57.240 56.100 -0.211 0.000 0.970 311 R CB -0.177 30.014 30.300 -0.181 0.000 0.864 311 R HN 0.203 nan 8.270 nan 0.000 0.440 312 S N 0.885 116.428 115.700 -0.262 0.000 2.368 312 S HA -0.104 4.366 4.470 0.001 0.000 0.224 312 S C 1.722 176.262 174.600 -0.101 0.000 1.029 312 S CA 0.831 58.936 58.200 -0.158 0.000 0.988 312 S CB -0.147 62.960 63.200 -0.155 0.000 0.838 312 S HN 0.162 nan 8.310 nan 0.000 0.462 313 L N 1.646 122.800 121.223 -0.114 0.000 2.012 313 L HA -0.056 4.284 4.340 0.001 0.000 0.210 313 L C 2.402 179.204 176.870 -0.113 0.000 1.073 313 L CA 2.348 57.125 54.840 -0.104 0.000 0.748 313 L CB -1.334 40.653 42.059 -0.120 0.000 0.891 313 L HN 0.316 nan 8.230 nan 0.000 0.431 314 S N -0.664 114.965 115.700 -0.117 0.000 2.372 314 S HA -0.273 4.197 4.470 0.001 0.000 0.227 314 S C 2.142 176.772 174.600 0.050 0.000 1.044 314 S CA 1.752 59.913 58.200 -0.066 0.000 1.050 314 S CB -0.631 62.558 63.200 -0.019 0.000 0.901 314 S HN 0.692 nan 8.310 nan 0.000 0.447 315 A N 1.403 124.247 122.820 0.040 0.000 1.898 315 A HA 0.004 4.324 4.320 0.001 0.000 0.216 315 A C 2.293 179.914 177.584 0.062 0.000 1.181 315 A CA 1.348 53.430 52.037 0.075 0.000 0.620 315 A CB -0.660 18.357 19.000 0.029 0.000 0.819 315 A HN 0.625 nan 8.150 nan 0.000 0.442 316 R N -0.554 119.949 120.500 0.004 0.000 2.120 316 R HA -0.033 4.307 4.340 0.001 0.000 0.234 316 R C 1.808 178.100 176.300 -0.013 0.000 1.123 316 R CA 1.382 57.477 56.100 -0.008 0.000 0.975 316 R CB -0.348 29.933 30.300 -0.031 0.000 0.866 316 R HN 0.532 nan 8.270 nan 0.000 0.446 317 L N -1.613 119.579 121.223 -0.052 0.000 2.307 317 L HA -0.033 4.308 4.340 0.001 0.000 0.211 317 L C 1.719 178.539 176.870 -0.083 0.000 1.099 317 L CA 0.630 55.406 54.840 -0.107 0.000 0.816 317 L CB -0.318 41.617 42.059 -0.208 0.000 0.952 317 L HN 0.122 nan 8.230 nan 0.000 0.455 318 Y N 0.922 121.235 120.300 0.021 0.000 2.314 318 Y HA -0.187 4.363 4.550 0.000 0.000 0.293 318 Y C 2.649 178.613 175.900 0.105 0.000 1.129 318 Y CA 1.091 59.251 58.100 0.100 0.000 1.201 318 Y CB -0.201 38.342 38.460 0.139 0.000 0.999 318 Y HN 0.241 nan 8.280 nan 0.000 0.541 319 E N 0.431 120.754 120.200 0.204 0.000 2.070 319 E HA -0.248 4.103 4.350 0.001 0.000 0.197 319 E C 1.873 178.527 176.600 0.091 0.000 1.004 319 E CA 1.797 58.269 56.400 0.121 0.000 0.805 319 E CB 0.002 29.737 29.700 0.059 0.000 0.744 319 E HN 0.372 nan 8.360 nan 0.000 0.451 320 K N -0.129 120.308 120.400 0.062 0.000 2.137 320 K HA -0.084 4.236 4.320 0.001 0.000 0.202 320 K C 2.365 178.982 176.600 0.028 0.000 1.052 320 K CA 0.762 57.068 56.287 0.033 0.000 0.961 320 K CB -0.055 32.452 32.500 0.012 0.000 0.741 320 K HN 0.206 nan 8.250 nan 0.000 0.452 321 Q N 0.626 120.449 119.800 0.037 0.000 2.020 321 Q HA -0.090 4.251 4.340 0.001 0.000 0.198 321 Q C 1.754 177.773 176.000 0.033 0.000 0.974 321 Q CA 1.406 57.220 55.803 0.018 0.000 0.829 321 Q CB 0.273 29.002 28.738 -0.015 0.000 0.894 321 Q HN 0.262 nan 8.270 nan 0.000 0.433 322 I N -1.473 119.146 120.570 0.082 0.000 3.632 322 I HA 0.053 4.223 4.170 0.001 0.000 0.246 322 I C 0.229 176.362 176.117 0.026 0.000 1.125 322 I CA 0.267 61.566 61.300 -0.002 0.000 1.519 322 I CB 1.177 39.073 38.000 -0.174 0.000 1.555 322 I HN 0.028 nan 8.210 nan 0.000 0.452 323 S N -0.519 115.246 115.700 0.108 0.000 2.578 323 S HA 0.186 4.656 4.470 0.001 0.000 0.272 323 S C -0.416 174.261 174.600 0.128 0.000 1.145 323 S CA -0.833 57.423 58.200 0.093 0.000 0.835 323 S CB 1.255 64.482 63.200 0.046 0.000 1.104 323 S HN 0.272 nan 8.310 nan 0.000 0.458 324 D N 1.416 121.851 120.400 0.058 0.000 2.178 324 D HA -0.143 4.498 4.640 0.001 0.000 0.201 324 D C 1.162 177.454 176.300 -0.014 0.000 0.980 324 D CA 1.222 55.234 54.000 0.019 0.000 0.842 324 D CB -0.149 40.646 40.800 -0.008 0.000 0.948 324 D HN 0.611 nan 8.370 nan 0.000 0.472 325 K N 0.400 120.792 120.400 -0.013 0.000 2.217 325 K HA -0.042 4.278 4.320 0.001 0.000 0.202 325 K C 1.943 178.507 176.600 -0.060 0.000 1.051 325 K CA 0.479 56.718 56.287 -0.080 0.000 0.952 325 K CB -0.353 32.091 32.500 -0.093 0.000 0.736 325 K HN 0.143 nan 8.250 nan 0.000 0.453 326 F N 1.609 121.495 119.950 -0.106 0.000 2.128 326 F HA -0.070 4.458 4.527 0.000 0.000 0.295 326 F C 2.310 178.060 175.800 -0.083 0.000 1.100 326 F CA 1.036 58.991 58.000 -0.074 0.000 1.260 326 F CB -0.115 38.842 39.000 -0.072 0.000 1.009 326 F HN 0.020 nan 8.300 nan 0.000 0.476 327 A N 0.264 123.017 122.820 -0.111 0.000 1.940 327 A HA -0.231 4.089 4.320 0.001 0.000 0.219 327 A C 2.114 179.603 177.584 -0.158 0.000 1.176 327 A CA 1.760 53.696 52.037 -0.168 0.000 0.631 327 A CB -0.775 18.227 19.000 0.003 0.000 0.814 327 A HN 0.557 nan 8.150 nan 0.000 0.446 328 Q N -0.894 118.825 119.800 -0.134 0.000 2.050 328 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 328 Q C 1.956 177.934 176.000 -0.037 0.000 0.980 328 Q CA 1.882 57.609 55.803 -0.127 0.000 0.840 328 Q CB -0.524 28.102 28.738 -0.188 0.000 0.898 328 Q HN 0.915 nan 8.270 nan 0.000 0.424 329 H N -0.196 118.772 119.070 -0.170 0.000 2.353 329 H HA -0.134 4.422 4.556 0.001 0.000 0.300 329 H C 2.109 177.295 175.328 -0.236 0.000 1.090 329 H CA 0.713 56.654 56.048 -0.178 0.000 1.327 329 H CB 0.307 29.954 29.762 -0.191 0.000 1.383 329 H HN 0.045 nan 8.280 nan 0.000 0.508 330 L N 0.652 121.723 121.223 -0.254 0.000 2.005 330 L HA -0.148 4.193 4.340 0.001 0.000 0.207 330 L C 1.832 178.602 176.870 -0.167 0.000 1.072 330 L CA 1.436 56.076 54.840 -0.335 0.000 0.744 330 L CB -0.475 41.233 42.059 -0.585 0.000 0.895 330 L HN 0.272 nan 8.230 nan 0.000 0.433 331 L N -0.739 120.429 121.223 -0.091 0.000 2.700 331 L HA 0.173 4.513 4.340 0.001 0.000 0.240 331 L C 1.509 178.378 176.870 -0.001 0.000 1.162 331 L CA 0.522 55.352 54.840 -0.017 0.000 0.874 331 L CB -1.510 40.578 42.059 0.048 0.000 1.001 331 L HN 0.493 nan 8.230 nan 0.000 0.447 332 G N -0.638 108.155 108.800 -0.011 0.000 2.166 332 G HA2 -0.318 3.642 3.960 0.001 0.000 0.260 332 G HA3 -0.318 3.642 3.960 0.001 0.000 0.260 332 G C 0.311 175.228 174.900 0.028 0.000 0.986 332 G CA 0.137 45.233 45.100 -0.006 0.000 0.683 332 G HN 0.498 nan 8.290 nan 0.000 0.527 333 H N 0.489 119.546 119.070 -0.022 0.000 2.764 333 H HA 0.347 4.903 4.556 0.001 0.000 0.341 333 H C 1.329 176.654 175.328 -0.006 0.000 1.072 333 H CA 0.491 56.531 56.048 -0.014 0.000 1.444 333 H CB 1.023 30.772 29.762 -0.022 0.000 1.458 333 H HN 0.308 nan 8.280 nan 0.000 0.572 334 K N 2.138 122.677 120.400 0.231 0.000 2.172 334 K HA 0.010 4.330 4.320 0.001 0.000 0.203 334 K C 1.401 178.048 176.600 0.079 0.000 1.040 334 K CA 0.333 56.692 56.287 0.119 0.000 0.974 334 K CB 0.493 33.038 32.500 0.075 0.000 0.857 334 K HN 0.344 nan 8.250 nan 0.000 0.464 335 S N -0.307 115.449 115.700 0.093 0.000 3.171 335 S HA 0.064 4.534 4.470 0.001 0.000 0.170 335 S C 0.387 174.964 174.600 -0.038 0.000 0.773 335 S CA 0.220 58.437 58.200 0.028 0.000 1.114 335 S CB 0.195 63.420 63.200 0.042 0.000 0.657 335 S HN 0.134 nan 8.310 nan 0.000 0.624 336 D N -0.747 119.632 120.400 -0.036 0.000 2.846 336 D HA 0.247 4.887 4.640 0.001 0.000 0.200 336 D C 0.899 177.161 176.300 -0.063 0.000 1.421 336 D CA 1.193 55.134 54.000 -0.099 0.000 1.400 336 D CB -0.948 39.814 40.800 -0.063 0.000 1.461 336 D HN 0.695 nan 8.370 nan 0.000 0.352 350 W N 2.560 123.863 121.300 0.005 0.000 2.251 350 W HA 0.432 5.092 4.660 0.000 0.000 0.327 350 W C -0.068 176.452 176.519 0.002 0.000 1.361 350 W CA 0.136 57.484 57.345 0.004 0.000 1.234 350 W CB 0.175 29.637 29.460 0.003 0.000 1.212 350 W HN 0.336 nan 8.180 nan 0.000 0.557 351 D N 3.213 123.740 120.400 0.212 0.000 2.472 351 D HA 0.105 4.746 4.640 0.001 0.000 0.234 351 D C -0.322 176.043 176.300 0.108 0.000 1.088 351 D CA -0.604 53.467 54.000 0.118 0.000 0.882 351 D CB 0.474 41.319 40.800 0.075 0.000 1.037 351 D HN 0.131 nan 8.370 nan 0.000 0.520 352 K N 3.995 124.450 120.400 0.092 0.000 2.367 352 K HA 0.031 4.352 4.320 0.001 0.000 0.275 352 K C 0.160 176.783 176.600 0.040 0.000 1.125 352 K CA 0.220 56.542 56.287 0.059 0.000 1.133 352 K CB 0.314 32.840 32.500 0.042 0.000 0.875 352 K HN 0.601 nan 8.250 nan 0.000 0.467 353 I N 3.740 124.331 120.570 0.035 0.000 2.372 353 I HA -0.024 4.146 4.170 0.001 0.000 0.298 353 I C 1.027 177.151 176.117 0.013 0.000 1.137 353 I CA 0.214 61.529 61.300 0.024 0.000 1.314 353 I CB 0.017 38.030 38.000 0.022 0.000 1.444 353 I HN 0.447 nan 8.210 nan 0.000 0.541 354 E N 5.177 125.384 120.200 0.012 0.000 2.371 354 E HA 0.223 4.573 4.350 0.001 0.000 0.257 354 E C 0.453 177.056 176.600 0.005 0.000 1.134 354 E CA -0.626 55.778 56.400 0.006 0.000 0.919 354 E CB 0.933 30.637 29.700 0.006 0.000 1.025 354 E HN 0.475 nan 8.360 nan 0.000 0.438 355 I N 2.308 122.879 120.570 0.002 0.000 2.946 355 I HA -0.033 4.138 4.170 0.001 0.000 0.286 355 I C 0.543 176.661 176.117 0.002 0.000 0.964 355 I CA 0.798 62.098 61.300 0.001 0.000 2.338 355 I CB -0.862 37.137 38.000 -0.001 0.000 1.482 355 I HN 0.230 nan 8.210 nan 0.000 1.017 356 K N 0.000 120.403 120.400 0.004 0.000 2.780 356 K HA 0.000 4.320 4.320 0.001 0.000 0.191 356 K CA 0.000 56.290 56.287 0.005 0.000 0.838 356 K CB 0.000 32.502 32.500 0.004 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543