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 1ilw_1_A DATA FIRST_RESID 2 DATA SEQUENCE PEEALIVVDM QRDFMPGGAL PVPEGDKIIP KVNEYIRKFK EKGALIVATR DATA SEQUENCE DWHPENHISF RERGGPWPRH CVQNTPGAEF VVDLPEDAVI ISKATEPDKE DATA SEQUENCE AYSGFEGTDL AKILRGNGVK RVYICGVATE YCVRATALDA LKHGFEVYLL DATA SEQUENCE RDAVKGIKPE DEERALEEMK SRGIKIVQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.351 177.300 0.085 0.000 1.155 2 P CA 0.000 63.137 63.100 0.061 0.000 0.800 2 P CB 0.000 31.737 31.700 0.061 0.000 0.726 3 E N 0.088 120.343 120.200 0.091 0.000 2.230 3 E HA 0.001 4.339 4.350 -0.019 0.000 0.192 3 E C 0.277 176.974 176.600 0.162 0.000 0.987 3 E CA 0.625 57.096 56.400 0.117 0.000 0.841 3 E CB 0.567 30.325 29.700 0.097 0.000 0.783 3 E HN 0.492 nan 8.360 nan 0.000 0.481 4 E N 0.237 120.539 120.200 0.171 0.000 2.277 4 E HA 0.649 4.988 4.350 -0.019 0.000 0.266 4 E C -1.262 175.474 176.600 0.227 0.000 0.901 4 E CA -0.982 55.572 56.400 0.257 0.000 0.782 4 E CB 2.260 32.161 29.700 0.336 0.000 1.228 4 E HN -0.070 nan 8.360 nan 0.000 0.424 5 A N 2.365 125.323 122.820 0.230 0.000 2.422 5 A HA 0.516 4.824 4.320 -0.019 0.000 0.302 5 A C -1.479 176.132 177.584 0.044 0.000 1.041 5 A CA -0.828 51.270 52.037 0.102 0.000 0.708 5 A CB 1.393 20.385 19.000 -0.014 0.000 1.257 5 A HN 0.528 nan 8.150 nan 0.000 0.414 6 L N 2.940 124.068 121.223 -0.159 0.000 2.275 6 L HA 0.692 5.021 4.340 -0.019 0.000 0.288 6 L C -0.929 175.798 176.870 -0.238 0.000 1.046 6 L CA -0.090 54.501 54.840 -0.415 0.000 0.805 6 L CB 0.593 42.152 42.059 -0.833 0.000 1.193 6 L HN 0.550 nan 8.230 nan 0.000 0.426 7 I N 6.087 126.543 120.570 -0.190 0.000 2.382 7 I HA 0.311 4.469 4.170 -0.019 0.000 0.286 7 I C -0.781 175.258 176.117 -0.130 0.000 1.002 7 I CA -0.852 60.359 61.300 -0.148 0.000 1.135 7 I CB 1.694 39.624 38.000 -0.116 0.000 1.288 7 I HN 0.242 nan 8.210 nan 0.000 0.448 8 V N 7.387 127.226 119.914 -0.126 0.000 2.348 8 V HA 0.221 4.330 4.120 -0.019 0.000 0.270 8 V C 0.236 176.311 176.094 -0.031 0.000 1.037 8 V CA -0.634 61.612 62.300 -0.090 0.000 0.872 8 V CB 1.411 33.166 31.823 -0.114 0.000 1.002 8 V HN 0.394 nan 8.190 nan 0.000 0.464 9 V N 4.960 124.871 119.914 -0.005 0.000 2.368 9 V HA 0.281 4.390 4.120 -0.019 0.000 0.266 9 V C 0.374 176.507 176.094 0.065 0.000 1.045 9 V CA -0.370 61.945 62.300 0.025 0.000 0.899 9 V CB 0.684 32.516 31.823 0.014 0.000 1.006 9 V HN 1.005 nan 8.190 nan 0.000 0.470 10 D N 3.776 124.254 120.400 0.130 0.000 2.701 10 D HA -0.172 4.457 4.640 -0.019 0.000 0.235 10 D C 0.343 176.819 176.300 0.293 0.000 1.155 10 D CA 0.702 54.834 54.000 0.220 0.000 0.649 10 D CB -0.261 40.609 40.800 0.117 0.000 1.050 10 D HN 0.367 nan 8.370 nan 0.000 0.425 11 M N 0.844 120.610 119.600 0.277 0.000 3.254 11 M HA 0.077 4.546 4.480 -0.019 0.000 0.257 11 M C 0.606 177.092 176.300 0.310 0.000 1.490 11 M CA 0.767 56.222 55.300 0.258 0.000 1.620 11 M CB -0.389 32.314 32.600 0.173 0.000 1.157 11 M HN 0.038 nan 8.290 nan 0.000 0.541 12 Q N -0.314 119.650 119.800 0.273 0.000 2.351 12 Q HA 0.423 4.752 4.340 -0.019 0.000 0.273 12 Q C 0.904 176.920 176.000 0.027 0.000 1.077 12 Q CA -0.740 55.123 55.803 0.101 0.000 0.843 12 Q CB 2.492 31.214 28.738 -0.027 0.000 1.367 12 Q HN 0.442 nan 8.270 nan 0.000 0.449 13 R N 0.819 121.297 120.500 -0.036 0.000 2.096 13 R HA -0.214 4.115 4.340 -0.019 0.000 0.240 13 R C 0.728 176.966 176.300 -0.103 0.000 1.139 13 R CA 2.073 58.146 56.100 -0.045 0.000 0.952 13 R CB 0.058 30.328 30.300 -0.050 0.000 0.854 13 R HN 0.684 nan 8.270 nan 0.000 0.436 14 D N -0.627 119.630 120.400 -0.238 0.000 2.310 14 D HA -0.129 4.499 4.640 -0.019 0.000 0.212 14 D C 0.930 177.041 176.300 -0.315 0.000 0.965 14 D CA 0.900 54.717 54.000 -0.306 0.000 0.879 14 D CB 0.011 40.567 40.800 -0.408 0.000 0.921 14 D HN 0.239 nan 8.370 nan 0.000 0.510 15 F N -0.439 119.505 119.950 -0.009 0.000 2.765 15 F HA 0.179 4.697 4.527 -0.017 0.000 0.302 15 F C 1.042 176.834 175.800 -0.012 0.000 1.111 15 F CA 0.021 58.003 58.000 -0.030 0.000 1.359 15 F CB -0.156 38.831 39.000 -0.023 0.000 1.097 15 F HN -0.188 nan 8.300 nan 0.000 0.577 16 M N 0.199 119.868 119.600 0.116 0.000 2.444 16 M HA 0.356 4.824 4.480 -0.019 0.000 0.319 16 M C -2.302 174.027 176.300 0.049 0.000 1.183 16 M CA -2.555 52.795 55.300 0.083 0.000 1.032 16 M CB 0.341 32.980 32.600 0.064 0.000 1.569 16 M HN -0.335 nan 8.290 nan 0.000 0.468 17 P HA 0.059 nan 4.420 nan 0.000 0.263 17 P C 0.752 178.062 177.300 0.017 0.000 1.168 17 P CA 1.412 64.530 63.100 0.029 0.000 0.759 17 P CB 0.307 32.023 31.700 0.027 0.000 0.782 18 G N 1.523 110.329 108.800 0.010 0.000 2.199 18 G HA2 -0.160 3.788 3.960 -0.019 0.000 0.254 18 G HA3 -0.160 3.788 3.960 -0.019 0.000 0.254 18 G C 0.612 175.504 174.900 -0.012 0.000 0.982 18 G CA -0.117 44.983 45.100 -0.000 0.000 0.632 18 G HN 0.894 nan 8.290 nan 0.000 0.529 19 G N -1.035 107.755 108.800 -0.016 0.000 2.535 19 G HA2 0.704 4.653 3.960 -0.019 0.000 0.303 19 G HA3 0.704 4.653 3.960 -0.019 0.000 0.303 19 G C 1.225 176.095 174.900 -0.050 0.000 1.237 19 G CA 0.715 45.788 45.100 -0.045 0.000 0.986 19 G HN 1.202 nan 8.290 nan 0.000 0.494 20 A N -1.123 121.648 122.820 -0.081 0.000 2.015 20 A HA 0.177 4.486 4.320 -0.019 0.000 0.219 20 A C 1.058 178.602 177.584 -0.066 0.000 1.163 20 A CA 1.097 53.091 52.037 -0.072 0.000 0.646 20 A CB -0.175 18.773 19.000 -0.086 0.000 0.806 20 A HN 0.767 nan 8.150 nan 0.000 0.448 21 L N 0.675 121.845 121.223 -0.088 0.000 2.511 21 L HA 0.366 4.694 4.340 -0.019 0.000 0.252 21 L C -2.817 174.086 176.870 0.056 0.000 1.542 21 L CA -2.277 52.526 54.840 -0.061 0.000 0.822 21 L CB 1.693 43.609 42.059 -0.238 0.000 1.050 21 L HN -0.051 nan 8.230 nan 0.000 0.516 22 P HA 0.164 nan 4.420 nan 0.000 0.279 22 P C -0.535 176.813 177.300 0.080 0.000 1.239 22 P CA -0.028 63.116 63.100 0.073 0.000 0.789 22 P CB 1.724 33.449 31.700 0.042 0.000 0.933 23 V N 5.856 125.826 119.914 0.094 0.000 2.406 23 V HA 0.182 4.291 4.120 -0.019 0.000 0.272 23 V C -1.956 174.171 176.094 0.055 0.000 1.043 23 V CA -1.912 60.427 62.300 0.066 0.000 0.915 23 V CB 0.684 32.541 31.823 0.057 0.000 0.988 23 V HN 0.513 nan 8.190 nan 0.000 0.466 24 P HA 0.017 nan 4.420 nan 0.000 0.256 24 P C 0.413 177.735 177.300 0.036 0.000 1.173 24 P CA 0.521 63.645 63.100 0.040 0.000 0.768 24 P CB -0.025 31.698 31.700 0.037 0.000 0.758 25 E N 1.181 121.401 120.200 0.034 0.000 2.883 25 E HA -0.249 4.090 4.350 -0.019 0.000 0.271 25 E C 1.352 177.973 176.600 0.035 0.000 1.049 25 E CA 0.585 57.004 56.400 0.031 0.000 0.817 25 E CB -2.001 27.715 29.700 0.026 0.000 1.407 25 E HN 0.711 nan 8.360 nan 0.000 0.434 26 G N 1.795 110.621 108.800 0.044 0.000 2.479 26 G HA2 -0.297 3.651 3.960 -0.019 0.000 0.220 26 G HA3 -0.297 3.651 3.960 -0.019 0.000 0.220 26 G C 1.158 176.088 174.900 0.050 0.000 1.115 26 G CA 1.160 46.291 45.100 0.051 0.000 0.757 26 G HN 0.531 nan 8.290 nan 0.000 0.560 27 D N 0.801 121.227 120.400 0.044 0.000 2.317 27 D HA -0.044 4.584 4.640 -0.019 0.000 0.211 27 D C 1.881 178.199 176.300 0.031 0.000 0.966 27 D CA 0.467 54.490 54.000 0.039 0.000 0.876 27 D CB -0.288 40.532 40.800 0.033 0.000 0.927 27 D HN 0.260 nan 8.370 nan 0.000 0.519 28 K N 0.541 120.957 120.400 0.028 0.000 2.365 28 K HA 0.044 4.352 4.320 -0.019 0.000 0.199 28 K C 2.167 178.780 176.600 0.021 0.000 1.045 28 K CA 0.709 57.009 56.287 0.021 0.000 0.962 28 K CB 0.035 32.546 32.500 0.020 0.000 0.759 28 K HN 0.412 nan 8.250 nan 0.000 0.469 29 I N -2.466 118.121 120.570 0.029 0.000 3.728 29 I HA 0.021 4.180 4.170 -0.019 0.000 0.307 29 I C 1.643 177.779 176.117 0.032 0.000 1.276 29 I CA 0.260 61.580 61.300 0.033 0.000 1.285 29 I CB -0.143 37.882 38.000 0.042 0.000 1.038 29 I HN -0.072 nan 8.210 nan 0.000 0.445 30 I N 2.179 122.767 120.570 0.030 0.000 2.208 30 I HA -0.125 4.033 4.170 -0.019 0.000 0.245 30 I C -0.170 175.954 176.117 0.012 0.000 1.097 30 I CA 1.571 62.888 61.300 0.028 0.000 1.363 30 I CB -1.760 36.258 38.000 0.031 0.000 1.051 30 I HN 0.227 nan 8.210 nan 0.000 0.413 31 P HA -0.214 nan 4.420 nan 0.000 0.215 31 P C 1.559 178.832 177.300 -0.044 0.000 1.157 31 P CA 1.491 64.579 63.100 -0.020 0.000 0.868 31 P CB 0.016 31.702 31.700 -0.023 0.000 0.788 32 K N -0.156 120.216 120.400 -0.046 0.000 2.097 32 K HA -0.085 4.224 4.320 -0.019 0.000 0.205 32 K C 1.818 178.400 176.600 -0.031 0.000 1.050 32 K CA 1.233 57.459 56.287 -0.102 0.000 0.938 32 K CB -1.181 31.281 32.500 -0.064 0.000 0.718 32 K HN -0.142 nan 8.250 nan 0.000 0.442 33 V N 1.767 121.716 119.914 0.057 0.000 2.287 33 V HA -0.280 3.829 4.120 -0.019 0.000 0.248 33 V C 1.959 178.087 176.094 0.057 0.000 1.053 33 V CA 2.115 64.476 62.300 0.101 0.000 1.027 33 V CB -0.675 31.181 31.823 0.056 0.000 0.646 33 V HN 0.433 nan 8.190 nan 0.000 0.447 34 N N -0.200 118.506 118.700 0.010 0.000 2.223 34 N HA -0.182 4.546 4.740 -0.019 0.000 0.185 34 N C 1.913 177.416 175.510 -0.011 0.000 1.016 34 N CA 1.504 54.550 53.050 -0.005 0.000 0.863 34 N CB -0.236 38.242 38.487 -0.014 0.000 0.983 34 N HN 0.683 nan 8.380 nan 0.000 0.429 35 E N -0.372 119.793 120.200 -0.058 0.000 2.072 35 E HA -0.173 4.165 4.350 -0.019 0.000 0.191 35 E C 1.330 177.882 176.600 -0.080 0.000 0.985 35 E CA 0.832 57.163 56.400 -0.114 0.000 0.801 35 E CB -0.067 29.504 29.700 -0.216 0.000 0.750 35 E HN 0.311 nan 8.360 nan 0.000 0.452 36 Y N 0.881 121.179 120.300 -0.003 0.000 2.181 36 Y HA -0.161 4.377 4.550 -0.019 0.000 0.288 36 Y C 2.229 178.221 175.900 0.154 0.000 1.146 36 Y CA 1.135 59.282 58.100 0.078 0.000 1.164 36 Y CB -0.261 38.182 38.460 -0.029 0.000 0.982 36 Y HN 0.098 nan 8.280 nan 0.000 0.515 37 I N -0.422 120.253 120.570 0.174 0.000 2.163 37 I HA -0.362 3.797 4.170 -0.019 0.000 0.243 37 I C 2.478 178.667 176.117 0.119 0.000 1.085 37 I CA 1.430 62.786 61.300 0.093 0.000 1.347 37 I CB -0.385 37.616 38.000 0.003 0.000 1.044 37 I HN 0.138 nan 8.210 nan 0.000 0.408 38 R N 0.640 121.185 120.500 0.076 0.000 2.083 38 R HA -0.237 4.092 4.340 -0.019 0.000 0.237 38 R C 2.354 178.697 176.300 0.071 0.000 1.137 38 R CA 1.683 57.812 56.100 0.048 0.000 0.951 38 R CB -0.421 29.886 30.300 0.011 0.000 0.851 38 R HN 0.324 nan 8.270 nan 0.000 0.434 39 K N 0.258 120.719 120.400 0.102 0.000 1.991 39 K HA -0.166 4.143 4.320 -0.019 0.000 0.212 39 K C 1.922 178.557 176.600 0.058 0.000 1.049 39 K CA 1.694 58.026 56.287 0.075 0.000 0.932 39 K CB -0.183 32.380 32.500 0.104 0.000 0.717 39 K HN -0.013 nan 8.250 nan 0.000 0.441 40 F N 1.557 121.528 119.950 0.035 0.000 2.216 40 F HA -0.152 4.364 4.527 -0.018 0.000 0.300 40 F C 2.354 178.149 175.800 -0.008 0.000 1.085 40 F CA 1.708 59.711 58.000 0.005 0.000 1.326 40 F CB -0.221 38.776 39.000 -0.005 0.000 1.027 40 F HN 0.166 nan 8.300 nan 0.000 0.497 41 K N 0.683 121.184 120.400 0.167 0.000 2.155 41 K HA -0.178 4.131 4.320 -0.019 0.000 0.203 41 K C 1.746 178.369 176.600 0.037 0.000 1.052 41 K CA 1.698 58.033 56.287 0.080 0.000 0.948 41 K CB -0.280 32.249 32.500 0.049 0.000 0.728 41 K HN 0.235 nan 8.250 nan 0.000 0.448 42 E N 0.816 121.030 120.200 0.022 0.000 2.106 42 E HA -0.098 4.240 4.350 -0.019 0.000 0.192 42 E C 1.330 177.917 176.600 -0.022 0.000 0.984 42 E CA 1.206 57.603 56.400 -0.005 0.000 0.806 42 E CB 0.202 29.894 29.700 -0.015 0.000 0.750 42 E HN 0.301 nan 8.360 nan 0.000 0.458 43 K N -0.541 119.834 120.400 -0.043 0.000 2.555 43 K HA 0.046 4.355 4.320 -0.019 0.000 0.193 43 K C 0.824 177.406 176.600 -0.031 0.000 1.032 43 K CA 0.466 56.711 56.287 -0.070 0.000 1.004 43 K CB 0.325 32.729 32.500 -0.160 0.000 0.804 43 K HN 0.228 nan 8.250 nan 0.000 0.496 44 G N 0.927 109.727 108.800 -0.000 0.000 2.160 44 G HA2 -0.317 3.631 3.960 -0.019 0.000 0.251 44 G HA3 -0.317 3.631 3.960 -0.019 0.000 0.251 44 G C 0.139 175.061 174.900 0.037 0.000 1.008 44 G CA 0.172 45.281 45.100 0.014 0.000 0.724 44 G HN 0.479 nan 8.290 nan 0.000 0.514 45 A N -0.836 122.027 122.820 0.072 0.000 2.286 45 A HA 0.803 5.111 4.320 -0.019 0.000 0.286 45 A C 0.408 178.054 177.584 0.103 0.000 1.097 45 A CA -0.268 51.844 52.037 0.125 0.000 0.821 45 A CB 0.932 20.093 19.000 0.267 0.000 1.076 45 A HN 1.445 nan 8.150 nan 0.000 0.490 46 L N 1.976 123.249 121.223 0.084 0.000 2.367 46 L HA 0.341 4.670 4.340 -0.019 0.000 0.275 46 L C -0.603 176.270 176.870 0.005 0.000 1.129 46 L CA 0.130 54.989 54.840 0.032 0.000 0.839 46 L CB 0.312 42.380 42.059 0.014 0.000 1.133 46 L HN 0.475 nan 8.230 nan 0.000 0.453 47 I N 6.445 126.997 120.570 -0.031 0.000 2.354 47 I HA 0.360 4.518 4.170 -0.019 0.000 0.292 47 I C -0.422 175.628 176.117 -0.112 0.000 0.989 47 I CA -0.490 60.762 61.300 -0.080 0.000 1.188 47 I CB 1.442 39.396 38.000 -0.077 0.000 1.342 47 I HN 0.255 nan 8.210 nan 0.000 0.457 48 V N 5.202 125.032 119.914 -0.140 0.000 2.540 48 V HA 0.769 4.878 4.120 -0.019 0.000 0.302 48 V C 0.139 176.133 176.094 -0.167 0.000 1.035 48 V CA -0.704 61.506 62.300 -0.151 0.000 0.873 48 V CB 1.832 33.557 31.823 -0.163 0.000 0.992 48 V HN 0.859 nan 8.190 nan 0.000 0.428 49 A N 2.900 125.617 122.820 -0.172 0.000 2.311 49 A HA 0.786 5.095 4.320 -0.019 0.000 0.306 49 A C 0.101 177.675 177.584 -0.016 0.000 1.189 49 A CA -0.425 51.509 52.037 -0.170 0.000 0.791 49 A CB 1.194 19.919 19.000 -0.458 0.000 1.172 49 A HN 0.941 nan 8.150 nan 0.000 0.481 50 T N 0.322 114.897 114.554 0.035 0.000 2.922 50 T HA 0.745 5.084 4.350 -0.019 0.000 0.285 50 T C -0.119 174.687 174.700 0.177 0.000 1.005 50 T CA -0.737 61.399 62.100 0.060 0.000 1.061 50 T CB 0.924 69.791 68.868 -0.001 0.000 1.007 50 T HN 0.976 nan 8.240 nan 0.000 0.502 51 R N 0.758 121.313 120.500 0.092 0.000 2.651 51 R HA 0.515 4.843 4.340 -0.019 0.000 0.278 51 R C -1.751 174.551 176.300 0.002 0.000 1.010 51 R CA -0.912 55.213 56.100 0.043 0.000 0.896 51 R CB 1.061 31.261 30.300 -0.166 0.000 1.211 51 R HN 0.374 nan 8.270 nan 0.000 0.456 52 D N 2.168 122.568 120.400 0.000 0.000 2.417 52 D HA -0.010 4.619 4.640 -0.019 0.000 0.250 52 D C -0.917 175.264 176.300 -0.198 0.000 1.166 52 D CA 0.577 54.438 54.000 -0.232 0.000 0.881 52 D CB 0.670 41.275 40.800 -0.324 0.000 1.164 52 D HN 0.497 nan 8.370 nan 0.000 0.467 53 W N 4.824 125.813 121.300 -0.519 0.000 2.104 53 W HA 0.131 4.792 4.660 0.002 0.000 0.291 53 W C -0.840 175.505 176.519 -0.290 0.000 0.936 53 W CA -0.606 56.537 57.345 -0.337 0.000 1.856 53 W CB 0.211 29.547 29.460 -0.207 0.000 2.036 53 W HN 0.476 nan 8.180 nan 0.000 0.393 54 H N 3.663 122.531 119.070 -0.337 0.000 2.525 54 H HA 0.224 4.765 4.556 -0.025 0.000 0.339 54 H C -1.721 173.397 175.328 -0.350 0.000 1.109 54 H CA -1.326 54.481 56.048 -0.402 0.000 1.352 54 H CB 1.335 30.835 29.762 -0.436 0.000 1.461 54 H HN 0.061 nan 8.280 nan 0.000 0.533 55 P HA 0.013 nan 4.420 nan 0.000 0.276 55 P C -0.318 176.964 177.300 -0.031 0.000 1.261 55 P CA -0.563 62.478 63.100 -0.097 0.000 0.800 55 P CB 1.055 32.722 31.700 -0.054 0.000 1.066 56 E N 0.761 120.960 120.200 -0.001 0.000 2.418 56 E HA -0.053 4.285 4.350 -0.019 0.000 0.261 56 E C 0.648 177.287 176.600 0.066 0.000 1.070 56 E CA 0.310 56.761 56.400 0.085 0.000 0.931 56 E CB -0.366 29.356 29.700 0.037 0.000 0.954 56 E HN 0.491 nan 8.360 nan 0.000 0.439 57 N N 1.578 120.382 118.700 0.173 0.000 2.740 57 N HA -0.222 4.506 4.740 -0.019 0.000 0.248 57 N C -0.511 174.903 175.510 -0.159 0.000 1.062 57 N CA 0.621 53.710 53.050 0.065 0.000 0.704 57 N CB -1.548 36.951 38.487 0.019 0.000 0.968 57 N HN 0.544 nan 8.380 nan 0.000 0.547 58 H N 0.565 119.231 119.070 -0.674 0.000 2.771 58 H HA 0.079 4.621 4.556 -0.024 0.000 0.364 58 H C 1.994 176.959 175.328 -0.605 0.000 1.133 58 H CA 0.714 56.249 56.048 -0.856 0.000 1.423 58 H CB 0.687 29.525 29.762 -1.539 0.000 1.425 58 H HN 0.325 nan 8.280 nan 0.000 0.606 59 I N 1.107 121.066 120.570 -1.018 0.000 2.567 59 I HA -0.190 3.969 4.170 -0.019 0.000 0.257 59 I C 1.899 177.833 176.117 -0.304 0.000 1.184 59 I CA 1.344 62.322 61.300 -0.536 0.000 1.451 59 I CB -0.397 37.330 38.000 -0.456 0.000 1.089 59 I HN 0.318 nan 8.210 nan 0.000 0.441 60 S N 0.132 115.688 115.700 -0.240 0.000 2.562 60 S HA 0.148 4.607 4.470 -0.019 0.000 0.221 60 S C 0.604 175.425 174.600 0.369 0.000 0.975 60 S CA -0.286 58.018 58.200 0.172 0.000 0.918 60 S CB -0.502 62.980 63.200 0.469 0.000 0.772 60 S HN 0.259 nan 8.310 nan 0.000 0.531 61 F N 2.317 122.317 119.950 0.085 0.000 2.380 61 F HA 0.557 5.067 4.527 -0.028 0.000 0.325 61 F C 1.842 177.662 175.800 0.033 0.000 1.136 61 F CA -1.947 56.108 58.000 0.092 0.000 1.171 61 F CB 0.505 39.532 39.000 0.045 0.000 1.230 61 F HN -0.036 nan 8.300 nan 0.000 0.554 62 R N 0.673 121.308 120.500 0.225 0.000 2.091 62 R HA -0.174 4.155 4.340 -0.019 0.000 0.238 62 R C 1.963 178.310 176.300 0.079 0.000 1.136 62 R CA 1.860 58.019 56.100 0.097 0.000 0.959 62 R CB -0.231 30.104 30.300 0.059 0.000 0.856 62 R HN 0.759 nan 8.270 nan 0.000 0.437 63 E N 0.272 120.536 120.200 0.106 0.000 2.331 63 E HA -0.223 4.116 4.350 -0.019 0.000 0.199 63 E C 0.983 177.615 176.600 0.053 0.000 1.008 63 E CA 1.084 57.529 56.400 0.074 0.000 0.843 63 E CB -0.086 29.669 29.700 0.091 0.000 0.761 63 E HN 0.284 nan 8.360 nan 0.000 0.507 64 R N -0.208 120.324 120.500 0.054 0.000 2.586 64 R HA 0.188 4.517 4.340 -0.019 0.000 0.336 64 R C 0.528 176.823 176.300 -0.007 0.000 1.060 64 R CA 0.317 56.420 56.100 0.004 0.000 1.079 64 R CB 1.121 31.399 30.300 -0.036 0.000 1.317 64 R HN 0.328 nan 8.270 nan 0.000 0.568 65 G N 0.421 109.225 108.800 0.006 0.000 2.143 65 G HA2 -0.253 3.695 3.960 -0.019 0.000 0.249 65 G HA3 -0.253 3.695 3.960 -0.019 0.000 0.249 65 G C 0.408 175.291 174.900 -0.028 0.000 0.981 65 G CA -0.082 45.011 45.100 -0.012 0.000 0.665 65 G HN 0.521 nan 8.290 nan 0.000 0.528 66 G N -0.306 108.488 108.800 -0.011 0.000 2.580 66 G HA2 0.607 4.556 3.960 -0.019 0.000 0.278 66 G HA3 0.607 4.556 3.960 -0.019 0.000 0.278 66 G C -0.608 174.221 174.900 -0.118 0.000 1.212 66 G CA -0.272 44.799 45.100 -0.048 0.000 0.939 66 G HN 0.099 nan 8.290 nan 0.000 0.513 67 P HA 0.076 nan 4.420 nan 0.000 0.235 67 P C -0.341 176.659 177.300 -0.500 0.000 1.177 67 P CA 0.499 63.250 63.100 -0.583 0.000 0.785 67 P CB 0.294 31.343 31.700 -1.084 0.000 0.885 68 W N 1.553 122.934 121.300 0.135 0.000 2.570 68 W HA 0.425 5.072 4.660 -0.022 0.000 0.337 68 W C -2.095 174.490 176.519 0.109 0.000 1.067 68 W CA -3.047 54.367 57.345 0.116 0.000 1.229 68 W CB 0.600 30.172 29.460 0.188 0.000 1.355 68 W HN -0.264 nan 8.180 nan 0.000 0.555 69 P HA 0.049 nan 4.420 nan 0.000 0.274 69 P C -0.404 176.801 177.300 -0.157 0.000 1.246 69 P CA -0.528 62.599 63.100 0.046 0.000 0.795 69 P CB 0.691 32.402 31.700 0.019 0.000 1.006 70 R N 2.423 122.595 120.500 -0.546 0.000 2.504 70 R HA -0.005 4.324 4.340 -0.019 0.000 0.291 70 R C 0.073 176.015 176.300 -0.597 0.000 0.974 70 R CA 0.715 56.063 56.100 -1.254 0.000 1.077 70 R CB -0.349 29.516 30.300 -0.725 0.000 0.926 70 R HN 0.762 nan 8.270 nan 0.000 0.407 71 H N 1.417 120.081 119.070 -0.677 0.000 3.079 71 H HA 0.130 4.679 4.556 -0.013 0.000 0.356 71 H C -0.397 174.914 175.328 -0.028 0.000 1.221 71 H CA -0.636 55.260 56.048 -0.252 0.000 1.185 71 H CB 0.799 30.433 29.762 -0.213 0.000 1.882 71 H HN 0.747 nan 8.280 nan 0.000 0.543 72 C N 1.438 120.643 119.300 -0.159 0.000 4.167 72 C HA -0.135 4.314 4.460 -0.019 0.000 0.302 72 C C 0.791 175.677 174.990 -0.173 0.000 1.384 72 C CA 0.397 59.296 59.018 -0.197 0.000 2.041 72 C CB -3.221 24.375 27.740 -0.240 0.000 1.303 72 C HN 0.520 nan 8.230 nan 0.000 0.718 73 V N 1.310 121.125 119.914 -0.164 0.000 2.614 73 V HA 0.134 4.243 4.120 -0.019 0.000 0.291 73 V C 0.954 176.738 176.094 -0.517 0.000 1.049 73 V CA 0.106 62.275 62.300 -0.218 0.000 1.038 73 V CB 1.110 32.861 31.823 -0.121 0.000 0.980 73 V HN 0.617 nan 8.190 nan 0.000 0.481 74 Q N 4.368 123.659 119.800 -0.849 0.000 2.368 74 Q HA -0.065 4.263 4.340 -0.019 0.000 0.331 74 Q C 0.666 176.186 176.000 -0.799 0.000 1.086 74 Q CA 0.631 55.529 55.803 -1.508 0.000 1.031 74 Q CB -0.153 27.866 28.738 -1.199 0.000 1.125 74 Q HN 0.738 nan 8.270 nan 0.000 0.389 75 N N -0.616 117.687 118.700 -0.660 0.000 2.741 75 N HA -0.161 4.567 4.740 -0.019 0.000 0.251 75 N C -0.623 174.821 175.510 -0.111 0.000 1.112 75 N CA 1.673 54.644 53.050 -0.131 0.000 0.750 75 N CB -1.788 36.648 38.487 -0.086 0.000 1.119 75 N HN 0.789 nan 8.380 nan 0.000 0.561 76 T N -4.250 110.211 114.554 -0.154 0.000 2.912 76 T HA 0.589 4.927 4.350 -0.019 0.000 0.288 76 T C -1.825 172.836 174.700 -0.065 0.000 1.030 76 T CA -1.794 60.246 62.100 -0.101 0.000 1.020 76 T CB 3.130 71.923 68.868 -0.125 0.000 1.056 76 T HN -0.352 nan 8.240 nan 0.000 0.480 77 P HA -0.048 nan 4.420 nan 0.000 0.217 77 P C 1.755 179.019 177.300 -0.059 0.000 1.151 77 P CA 1.505 64.582 63.100 -0.038 0.000 0.849 77 P CB -0.395 31.284 31.700 -0.036 0.000 0.787 78 G N -0.360 108.387 108.800 -0.088 0.000 2.470 78 G HA2 -0.151 3.798 3.960 -0.019 0.000 0.220 78 G HA3 -0.151 3.798 3.960 -0.019 0.000 0.220 78 G C 1.449 176.259 174.900 -0.150 0.000 1.121 78 G CA 0.733 45.759 45.100 -0.124 0.000 0.766 78 G HN 0.398 nan 8.290 nan 0.000 0.553 79 A N -0.006 122.748 122.820 -0.110 0.000 2.238 79 A HA 0.315 4.624 4.320 -0.019 0.000 0.210 79 A C 0.924 178.444 177.584 -0.107 0.000 1.179 79 A CA -0.189 51.802 52.037 -0.076 0.000 0.827 79 A CB 0.044 19.064 19.000 0.034 0.000 0.856 79 A HN 0.422 nan 8.150 nan 0.000 0.488 80 E N -0.189 119.959 120.200 -0.085 0.000 2.413 80 E HA 0.170 4.508 4.350 -0.019 0.000 0.263 80 E C -0.979 175.553 176.600 -0.114 0.000 1.015 80 E CA -0.237 56.105 56.400 -0.097 0.000 0.916 80 E CB 0.326 30.018 29.700 -0.012 0.000 0.947 80 E HN 0.392 nan 8.360 nan 0.000 0.440 81 F N 0.911 120.871 119.950 0.017 0.000 2.506 81 F HA -0.051 4.468 4.527 -0.013 0.000 0.351 81 F C 1.481 177.288 175.800 0.012 0.000 1.136 81 F CA -0.209 57.797 58.000 0.010 0.000 1.298 81 F CB 0.568 39.561 39.000 -0.011 0.000 1.145 81 F HN 0.272 nan 8.300 nan 0.000 0.593 82 V N 0.023 120.083 119.914 0.243 0.000 3.528 82 V HA 0.289 4.398 4.120 -0.019 0.000 0.294 82 V C -0.070 176.083 176.094 0.099 0.000 1.404 82 V CA 0.013 62.392 62.300 0.132 0.000 1.065 82 V CB -0.679 31.203 31.823 0.098 0.000 0.904 82 V HN 0.449 nan 8.190 nan 0.000 0.435 83 V N -2.117 117.856 119.914 0.099 0.000 2.975 83 V HA 0.685 4.793 4.120 -0.019 0.000 0.318 83 V C -0.711 175.371 176.094 -0.019 0.000 1.077 83 V CA -0.607 61.704 62.300 0.018 0.000 1.000 83 V CB 1.646 33.453 31.823 -0.027 0.000 1.066 83 V HN 0.196 nan 8.190 nan 0.000 0.452 84 D N 2.631 123.010 120.400 -0.035 0.000 2.396 84 D HA 0.582 5.211 4.640 -0.019 0.000 0.225 84 D C -0.466 175.785 176.300 -0.081 0.000 1.121 84 D CA 0.296 54.271 54.000 -0.042 0.000 0.853 84 D CB 1.304 42.090 40.800 -0.023 0.000 1.043 84 D HN 0.503 nan 8.370 nan 0.000 0.500 85 L N 3.802 124.955 121.223 -0.118 0.000 2.325 85 L HA 0.433 4.762 4.340 -0.019 0.000 0.278 85 L C -1.759 175.052 176.870 -0.098 0.000 1.023 85 L CA -1.709 53.039 54.840 -0.153 0.000 0.811 85 L CB 1.206 43.096 42.059 -0.281 0.000 1.249 85 L HN 0.153 nan 8.230 nan 0.000 0.431 86 P HA 0.039 nan 4.420 nan 0.000 0.270 86 P C 0.154 177.418 177.300 -0.060 0.000 1.223 86 P CA -0.311 62.756 63.100 -0.055 0.000 0.785 86 P CB 1.100 32.776 31.700 -0.041 0.000 0.923 87 E N 1.312 121.487 120.200 -0.042 0.000 2.097 87 E HA -0.228 4.110 4.350 -0.019 0.000 0.196 87 E C 1.045 177.620 176.600 -0.042 0.000 1.000 87 E CA 1.950 58.328 56.400 -0.038 0.000 0.804 87 E CB -0.503 29.182 29.700 -0.025 0.000 0.740 87 E HN 0.535 nan 8.360 nan 0.000 0.454 88 D N -0.468 119.909 120.400 -0.038 0.000 2.336 88 D HA 0.066 4.694 4.640 -0.019 0.000 0.229 88 D C 0.012 176.281 176.300 -0.052 0.000 1.061 88 D CA 0.401 54.378 54.000 -0.037 0.000 0.875 88 D CB -0.635 40.150 40.800 -0.025 0.000 0.904 88 D HN 0.182 nan 8.370 nan 0.000 0.525 89 A N 0.469 123.245 122.820 -0.073 0.000 2.540 89 A HA 0.305 4.614 4.320 -0.019 0.000 0.239 89 A C 0.326 177.852 177.584 -0.097 0.000 1.061 89 A CA -0.429 51.548 52.037 -0.101 0.000 0.758 89 A CB 0.436 19.343 19.000 -0.156 0.000 0.991 89 A HN 0.119 nan 8.150 nan 0.000 0.502 90 V N 4.393 124.249 119.914 -0.097 0.000 2.488 90 V HA 0.140 4.248 4.120 -0.019 0.000 0.277 90 V C 0.134 176.164 176.094 -0.106 0.000 1.046 90 V CA -0.396 61.848 62.300 -0.093 0.000 0.986 90 V CB 0.741 32.511 31.823 -0.088 0.000 0.989 90 V HN 0.606 nan 8.190 nan 0.000 0.475 91 I N 6.129 126.645 120.570 -0.090 0.000 2.325 91 I HA 0.355 4.514 4.170 -0.019 0.000 0.291 91 I C 0.016 176.084 176.117 -0.082 0.000 1.019 91 I CA -0.674 60.586 61.300 -0.066 0.000 1.302 91 I CB 1.176 39.147 38.000 -0.049 0.000 1.401 91 I HN 0.333 nan 8.210 nan 0.000 0.485 92 I N 5.420 125.949 120.570 -0.068 0.000 2.330 92 I HA 0.229 4.387 4.170 -0.019 0.000 0.289 92 I C 0.322 176.391 176.117 -0.080 0.000 1.001 92 I CA -0.246 61.001 61.300 -0.088 0.000 1.193 92 I CB 1.138 39.070 38.000 -0.114 0.000 1.345 92 I HN 0.437 nan 8.210 nan 0.000 0.461 93 S N 7.476 123.110 115.700 -0.109 0.000 2.438 93 S HA 0.473 4.932 4.470 -0.019 0.000 0.293 93 S C 0.080 174.673 174.600 -0.011 0.000 1.141 93 S CA -0.776 57.366 58.200 -0.095 0.000 1.080 93 S CB 1.009 64.092 63.200 -0.196 0.000 0.978 93 S HN 0.517 nan 8.310 nan 0.000 0.479 94 K N 0.650 121.049 120.400 -0.001 0.000 2.350 94 K HA 0.832 5.141 4.320 -0.019 0.000 0.241 94 K C -0.105 176.482 176.600 -0.022 0.000 0.994 94 K CA -1.259 55.029 56.287 0.003 0.000 0.839 94 K CB 1.067 33.568 32.500 0.002 0.000 1.244 94 K HN 0.563 nan 8.250 nan 0.000 0.443 95 A N 0.237 123.072 122.820 0.026 0.000 2.846 95 A HA -0.186 4.123 4.320 -0.019 0.000 0.287 95 A C 1.043 178.654 177.584 0.045 0.000 1.469 95 A CA 1.309 53.382 52.037 0.061 0.000 0.757 95 A CB -2.751 16.251 19.000 0.004 0.000 1.033 95 A HN 0.997 nan 8.150 nan 0.000 0.516 96 T N -2.899 111.700 114.554 0.075 0.000 3.067 96 T HA 0.231 4.570 4.350 -0.019 0.000 0.257 96 T C 0.505 175.248 174.700 0.072 0.000 1.105 96 T CA 1.075 63.220 62.100 0.076 0.000 1.104 96 T CB -0.001 68.949 68.868 0.136 0.000 0.925 96 T HN 0.733 nan 8.240 nan 0.000 0.498 97 E N 1.772 122.032 120.200 0.100 0.000 2.250 97 E HA 0.282 4.620 4.350 -0.019 0.000 0.269 97 E C -1.992 174.669 176.600 0.101 0.000 1.018 97 E CA -2.728 53.718 56.400 0.075 0.000 0.873 97 E CB 1.476 31.208 29.700 0.053 0.000 1.134 97 E HN -0.008 nan 8.360 nan 0.000 0.403 98 P HA -0.147 nan 4.420 nan 0.000 0.216 98 P C 0.049 177.231 177.300 -0.197 0.000 1.150 98 P CA 1.255 64.316 63.100 -0.065 0.000 0.837 98 P CB 0.264 31.924 31.700 -0.067 0.000 0.786 99 D N -1.591 118.735 120.400 -0.122 0.000 2.398 99 D HA 0.025 4.654 4.640 -0.019 0.000 0.210 99 D C 0.432 176.675 176.300 -0.095 0.000 1.094 99 D CA 0.225 54.131 54.000 -0.156 0.000 0.839 99 D CB -0.117 40.631 40.800 -0.087 0.000 0.963 99 D HN 0.347 nan 8.370 nan 0.000 0.506 100 K N 1.248 121.647 120.400 -0.001 0.000 2.284 100 K HA 0.346 4.655 4.320 -0.019 0.000 0.287 100 K C -0.136 176.564 176.600 0.167 0.000 1.081 100 K CA -0.338 55.995 56.287 0.078 0.000 0.910 100 K CB 1.458 34.015 32.500 0.096 0.000 1.088 100 K HN -0.211 nan 8.250 nan 0.000 0.478 101 E N 1.813 122.081 120.200 0.113 0.000 2.301 101 E HA 0.430 4.769 4.350 -0.019 0.000 0.275 101 E C -1.054 175.628 176.600 0.136 0.000 1.030 101 E CA -0.673 55.815 56.400 0.147 0.000 0.852 101 E CB 1.537 31.313 29.700 0.127 0.000 1.060 101 E HN 0.756 nan 8.360 nan 0.000 0.401 102 A N 3.493 126.362 122.820 0.081 0.000 2.538 102 A HA 0.195 4.504 4.320 -0.019 0.000 0.293 102 A C -1.200 176.396 177.584 0.019 0.000 1.065 102 A CA -0.568 51.526 52.037 0.096 0.000 0.936 102 A CB -0.132 18.926 19.000 0.097 0.000 1.481 102 A HN 0.690 nan 8.150 nan 0.000 0.394 103 Y N 1.579 121.981 120.300 0.170 0.000 2.231 103 Y HA 0.089 4.630 4.550 -0.015 0.000 0.294 103 Y C 1.988 177.968 175.900 0.135 0.000 1.120 103 Y CA 1.952 60.146 58.100 0.155 0.000 1.141 103 Y CB 0.241 38.809 38.460 0.179 0.000 1.022 103 Y HN 0.628 nan 8.280 nan 0.000 0.523 104 S N 0.281 116.167 115.700 0.310 0.000 2.564 104 S HA 0.183 4.641 4.470 -0.019 0.000 0.278 104 S C 1.535 176.257 174.600 0.204 0.000 1.333 104 S CA -0.041 58.321 58.200 0.270 0.000 1.048 104 S CB 1.067 64.454 63.200 0.313 0.000 0.900 104 S HN 0.500 nan 8.310 nan 0.000 0.505 105 G N 2.971 111.859 108.800 0.146 0.000 2.586 105 G HA2 -0.060 3.888 3.960 -0.019 0.000 0.215 105 G HA3 -0.060 3.888 3.960 -0.019 0.000 0.215 105 G C 0.679 175.499 174.900 -0.134 0.000 1.128 105 G CA 0.358 45.440 45.100 -0.029 0.000 0.774 105 G HN 0.740 nan 8.290 nan 0.000 0.543 106 F N 0.236 120.232 119.950 0.076 0.000 2.619 106 F HA 0.242 4.758 4.527 -0.018 0.000 0.293 106 F C 1.404 177.261 175.800 0.096 0.000 1.119 106 F CA -0.131 57.919 58.000 0.084 0.000 1.445 106 F CB 0.348 39.441 39.000 0.155 0.000 1.119 106 F HN 0.044 nan 8.300 nan 0.000 0.573 107 E N 0.790 121.150 120.200 0.266 0.000 2.161 107 E HA 0.224 4.563 4.350 -0.019 0.000 0.263 107 E C 1.014 177.696 176.600 0.137 0.000 1.185 107 E CA 0.532 57.053 56.400 0.201 0.000 0.938 107 E CB -0.187 29.628 29.700 0.192 0.000 1.023 107 E HN 0.460 nan 8.360 nan 0.000 0.433 108 G N 3.203 112.078 108.800 0.126 0.000 2.143 108 G HA2 -0.294 3.655 3.960 -0.019 0.000 0.248 108 G HA3 -0.294 3.655 3.960 -0.019 0.000 0.248 108 G C 0.413 175.353 174.900 0.066 0.000 0.991 108 G CA 0.567 45.721 45.100 0.091 0.000 0.689 108 G HN 0.605 nan 8.290 nan 0.000 0.522 109 T N -3.764 110.826 114.554 0.060 0.000 2.927 109 T HA 0.646 4.984 4.350 -0.019 0.000 0.286 109 T C 0.129 174.834 174.700 0.009 0.000 1.040 109 T CA -0.039 62.070 62.100 0.014 0.000 1.010 109 T CB 2.068 70.915 68.868 -0.036 0.000 1.177 109 T HN -0.180 nan 8.240 nan 0.000 0.546 110 D N 0.178 120.565 120.400 -0.021 0.000 2.336 110 D HA 0.132 4.761 4.640 -0.019 0.000 0.228 110 D C 1.573 177.842 176.300 -0.051 0.000 1.120 110 D CA -0.150 53.839 54.000 -0.018 0.000 0.839 110 D CB 0.092 40.881 40.800 -0.017 0.000 0.932 110 D HN 0.300 nan 8.370 nan 0.000 0.509 111 L N 1.493 122.642 121.223 -0.123 0.000 1.990 111 L HA -0.194 4.135 4.340 -0.019 0.000 0.213 111 L C 2.158 178.959 176.870 -0.114 0.000 1.072 111 L CA 1.867 56.547 54.840 -0.267 0.000 0.755 111 L CB -0.878 40.757 42.059 -0.706 0.000 0.889 111 L HN 0.038 nan 8.230 nan 0.000 0.432 112 A N -0.909 121.955 122.820 0.072 0.000 1.908 112 A HA -0.217 4.092 4.320 -0.019 0.000 0.218 112 A C 2.292 179.966 177.584 0.150 0.000 1.181 112 A CA 1.885 54.049 52.037 0.212 0.000 0.627 112 A CB -0.493 18.455 19.000 -0.087 0.000 0.818 112 A HN 0.471 nan 8.150 nan 0.000 0.445 113 K N -0.582 119.859 120.400 0.067 0.000 2.097 113 K HA -0.020 4.288 4.320 -0.019 0.000 0.205 113 K C 1.875 178.509 176.600 0.057 0.000 1.050 113 K CA 1.256 57.580 56.287 0.061 0.000 0.938 113 K CB -0.421 32.101 32.500 0.038 0.000 0.718 113 K HN 0.569 nan 8.250 nan 0.000 0.442 114 I N 1.442 122.027 120.570 0.026 0.000 2.163 114 I HA -0.304 3.855 4.170 -0.019 0.000 0.243 114 I C 2.374 178.509 176.117 0.029 0.000 1.085 114 I CA 1.189 62.493 61.300 0.007 0.000 1.347 114 I CB -0.325 37.652 38.000 -0.038 0.000 1.044 114 I HN 0.053 nan 8.210 nan 0.000 0.408 115 L N 0.196 121.444 121.223 0.043 0.000 1.994 115 L HA -0.217 4.112 4.340 -0.019 0.000 0.208 115 L C 2.845 179.828 176.870 0.189 0.000 1.071 115 L CA 1.619 56.500 54.840 0.068 0.000 0.745 115 L CB -0.621 41.421 42.059 -0.029 0.000 0.892 115 L HN 0.218 nan 8.230 nan 0.000 0.431 116 R N -0.185 120.469 120.500 0.257 0.000 2.092 116 R HA -0.078 4.251 4.340 -0.019 0.000 0.231 116 R C 2.312 178.680 176.300 0.114 0.000 1.119 116 R CA 1.168 57.388 56.100 0.200 0.000 0.970 116 R CB -0.808 29.580 30.300 0.146 0.000 0.864 116 R HN 0.407 nan 8.270 nan 0.000 0.440 117 G N 1.185 110.036 108.800 0.085 0.000 2.470 117 G HA2 -0.242 3.707 3.960 -0.019 0.000 0.220 117 G HA3 -0.242 3.707 3.960 -0.019 0.000 0.220 117 G C 0.921 175.852 174.900 0.051 0.000 1.121 117 G CA 0.618 45.752 45.100 0.055 0.000 0.766 117 G HN 0.320 nan 8.290 nan 0.000 0.553 118 N N -0.155 118.580 118.700 0.059 0.000 2.268 118 N HA 0.322 5.051 4.740 -0.019 0.000 0.204 118 N C 1.377 176.927 175.510 0.068 0.000 1.124 118 N CA 0.639 53.719 53.050 0.050 0.000 0.838 118 N CB 0.429 38.937 38.487 0.036 0.000 0.994 118 N HN 0.281 nan 8.380 nan 0.000 0.489 119 G N -0.157 108.695 108.800 0.087 0.000 2.160 119 G HA2 -0.270 3.679 3.960 -0.019 0.000 0.251 119 G HA3 -0.270 3.679 3.960 -0.019 0.000 0.251 119 G C -0.003 174.974 174.900 0.128 0.000 1.008 119 G CA 0.028 45.185 45.100 0.095 0.000 0.724 119 G HN 0.181 nan 8.290 nan 0.000 0.514 120 V N -0.152 119.862 119.914 0.167 0.000 2.585 120 V HA 0.265 4.373 4.120 -0.019 0.000 0.296 120 V C 1.383 177.664 176.094 0.310 0.000 1.035 120 V CA 1.363 63.785 62.300 0.203 0.000 1.084 120 V CB 1.399 33.310 31.823 0.147 0.000 0.953 120 V HN 0.490 nan 8.190 nan 0.000 0.483 121 K N 3.527 124.089 120.400 0.270 0.000 2.436 121 K HA 0.326 4.634 4.320 -0.019 0.000 0.198 121 K C 0.280 177.082 176.600 0.337 0.000 1.174 121 K CA 0.029 56.491 56.287 0.290 0.000 0.951 121 K CB 0.630 33.236 32.500 0.176 0.000 1.040 121 K HN 0.525 nan 8.250 nan 0.000 0.536 122 R N 1.424 122.096 120.500 0.287 0.000 2.561 122 R HA 0.358 4.687 4.340 -0.019 0.000 0.297 122 R C -0.971 175.454 176.300 0.208 0.000 0.969 122 R CA -0.766 55.496 56.100 0.270 0.000 0.879 122 R CB 2.429 32.913 30.300 0.307 0.000 1.178 122 R HN -0.101 nan 8.270 nan 0.000 0.445 123 V N -0.022 119.949 119.914 0.094 0.000 2.628 123 V HA 0.589 4.698 4.120 -0.019 0.000 0.306 123 V C -1.168 174.895 176.094 -0.053 0.000 1.045 123 V CA -0.830 61.493 62.300 0.039 0.000 0.905 123 V CB 1.347 33.121 31.823 -0.081 0.000 0.997 123 V HN 0.641 nan 8.190 nan 0.000 0.436 124 Y N 4.402 124.729 120.300 0.045 0.000 2.328 124 Y HA 0.682 5.220 4.550 -0.020 0.000 0.337 124 Y C 0.312 176.134 175.900 -0.130 0.000 0.966 124 Y CA -0.753 57.347 58.100 -0.000 0.000 1.136 124 Y CB 1.780 40.196 38.460 -0.074 0.000 1.170 124 Y HN 0.543 nan 8.280 nan 0.000 0.470 125 I N 4.594 125.178 120.570 0.023 0.000 2.377 125 I HA 0.493 4.652 4.170 -0.019 0.000 0.293 125 I C -0.107 175.975 176.117 -0.058 0.000 0.987 125 I CA -0.658 60.626 61.300 -0.026 0.000 1.185 125 I CB 1.019 39.023 38.000 0.006 0.000 1.341 125 I HN 0.718 nan 8.210 nan 0.000 0.455 126 C N 3.015 122.268 119.300 -0.078 0.000 3.285 126 C HA 1.048 5.497 4.460 -0.019 0.000 0.320 126 C C 0.246 175.218 174.990 -0.030 0.000 1.411 126 C CA 0.045 59.024 59.018 -0.066 0.000 1.429 126 C CB 1.123 28.802 27.740 -0.103 0.000 1.812 126 C HN 1.168 nan 8.230 nan 0.000 0.454 127 G N -0.454 108.343 108.800 -0.006 0.000 2.318 127 G HA2 0.508 4.457 3.960 -0.019 0.000 0.367 127 G HA3 0.508 4.457 3.960 -0.019 0.000 0.367 127 G C -0.968 173.934 174.900 0.004 0.000 1.260 127 G CA 0.468 45.573 45.100 0.009 0.000 1.055 127 G HN 2.528 nan 8.290 nan 0.000 0.484 128 V N -2.850 117.057 119.914 -0.012 0.000 2.962 128 V HA 0.999 5.108 4.120 -0.019 0.000 0.313 128 V C 0.325 176.337 176.094 -0.135 0.000 1.099 128 V CA -0.003 62.263 62.300 -0.057 0.000 0.971 128 V CB 1.367 33.157 31.823 -0.054 0.000 1.028 128 V HN 2.682 nan 8.190 nan 0.000 0.430 129 A N 2.285 125.033 122.820 -0.121 0.000 2.306 129 A HA 0.638 4.947 4.320 -0.019 0.000 0.314 129 A C 1.116 178.702 177.584 0.004 0.000 1.164 129 A CA 0.244 52.263 52.037 -0.031 0.000 0.822 129 A CB 0.879 19.905 19.000 0.044 0.000 1.130 129 A HN 1.164 nan 8.150 nan 0.000 0.496 130 T N 1.226 115.772 114.554 -0.014 0.000 2.597 130 T HA -0.197 4.142 4.350 -0.019 0.000 0.267 130 T C 1.567 176.232 174.700 -0.058 0.000 1.053 130 T CA 2.043 64.128 62.100 -0.026 0.000 1.165 130 T CB -0.218 68.633 68.868 -0.028 0.000 0.863 130 T HN 0.881 nan 8.240 nan 0.000 0.427 131 E N 0.192 120.313 120.200 -0.132 0.000 2.502 131 E HA -0.026 4.312 4.350 -0.019 0.000 0.194 131 E C 0.618 176.983 176.600 -0.391 0.000 1.062 131 E CA 0.608 56.850 56.400 -0.264 0.000 0.867 131 E CB -0.120 29.367 29.700 -0.355 0.000 0.888 131 E HN 0.553 nan 8.360 nan 0.000 0.510 132 Y N -0.157 120.119 120.300 -0.039 0.000 2.954 132 Y HA 0.161 4.701 4.550 -0.017 0.000 0.144 132 Y C 2.468 178.381 175.900 0.022 0.000 0.882 132 Y CA 0.018 58.093 58.100 -0.043 0.000 1.796 132 Y CB -0.630 37.819 38.460 -0.018 0.000 1.228 132 Y HN 0.008 nan 8.280 nan 0.000 0.369 133 C N -0.200 119.263 119.300 0.272 0.000 2.450 133 C HA -0.041 4.407 4.460 -0.019 0.000 0.279 133 C C 2.726 177.789 174.990 0.122 0.000 1.335 133 C CA 0.740 59.882 59.018 0.207 0.000 1.749 133 C CB -0.861 26.949 27.740 0.118 0.000 1.963 133 C HN 0.433 nan 8.230 nan 0.000 0.501 134 V N 1.388 121.344 119.914 0.070 0.000 2.295 134 V HA -0.208 3.901 4.120 -0.019 0.000 0.246 134 V C 2.791 178.916 176.094 0.052 0.000 1.049 134 V CA 2.097 64.425 62.300 0.046 0.000 1.024 134 V CB -0.747 31.086 31.823 0.017 0.000 0.648 134 V HN 0.529 nan 8.190 nan 0.000 0.447 135 R N 0.503 121.024 120.500 0.036 0.000 2.081 135 R HA -0.150 4.178 4.340 -0.019 0.000 0.235 135 R C 2.273 178.602 176.300 0.049 0.000 1.131 135 R CA 1.837 57.949 56.100 0.020 0.000 0.960 135 R CB -0.493 29.796 30.300 -0.019 0.000 0.856 135 R HN 0.448 nan 8.270 nan 0.000 0.436 136 A N 0.484 123.355 122.820 0.085 0.000 1.883 136 A HA -0.140 4.168 4.320 -0.019 0.000 0.217 136 A C 2.260 179.939 177.584 0.158 0.000 1.186 136 A CA 2.138 54.248 52.037 0.122 0.000 0.624 136 A CB -1.039 18.073 19.000 0.187 0.000 0.822 136 A HN 0.496 nan 8.150 nan 0.000 0.444 137 T N 0.263 114.932 114.554 0.191 0.000 2.746 137 T HA -0.025 4.314 4.350 -0.019 0.000 0.267 137 T C 2.222 177.059 174.700 0.230 0.000 1.039 137 T CA 1.668 63.935 62.100 0.279 0.000 1.142 137 T CB -0.475 68.519 68.868 0.210 0.000 0.866 137 T HN 0.607 nan 8.240 nan 0.000 0.444 138 A N 1.220 124.113 122.820 0.122 0.000 1.902 138 A HA 0.031 4.339 4.320 -0.019 0.000 0.217 138 A C 2.321 179.920 177.584 0.024 0.000 1.181 138 A CA 1.140 53.218 52.037 0.068 0.000 0.623 138 A CB -0.857 18.159 19.000 0.028 0.000 0.818 138 A HN 0.464 nan 8.150 nan 0.000 0.443 139 L N -0.637 120.595 121.223 0.015 0.000 2.083 139 L HA -0.186 4.143 4.340 -0.019 0.000 0.209 139 L C 1.945 178.774 176.870 -0.069 0.000 1.083 139 L CA 1.449 56.275 54.840 -0.024 0.000 0.752 139 L CB -0.577 41.474 42.059 -0.013 0.000 0.899 139 L HN 0.320 nan 8.230 nan 0.000 0.433 140 D N -0.117 120.239 120.400 -0.072 0.000 2.183 140 D HA -0.079 4.549 4.640 -0.019 0.000 0.203 140 D C 2.215 178.230 176.300 -0.474 0.000 0.969 140 D CA 1.206 55.064 54.000 -0.237 0.000 0.842 140 D CB 0.102 40.821 40.800 -0.136 0.000 0.957 140 D HN 0.249 nan 8.370 nan 0.000 0.484 141 A N 0.698 123.290 122.820 -0.379 0.000 1.883 141 A HA -0.170 4.139 4.320 -0.019 0.000 0.217 141 A C 2.162 179.796 177.584 0.085 0.000 1.186 141 A CA 1.042 53.002 52.037 -0.127 0.000 0.624 141 A CB -0.819 18.254 19.000 0.122 0.000 0.822 141 A HN 0.242 nan 8.150 nan 0.000 0.444 142 L N -0.199 121.015 121.223 -0.015 0.000 2.012 142 L HA -0.202 4.126 4.340 -0.019 0.000 0.210 142 L C 2.353 179.162 176.870 -0.101 0.000 1.073 142 L CA 2.390 57.205 54.840 -0.042 0.000 0.748 142 L CB -0.507 41.513 42.059 -0.064 0.000 0.891 142 L HN 0.380 nan 8.230 nan 0.000 0.431 143 K N -1.300 118.991 120.400 -0.182 0.000 2.034 143 K HA -0.226 4.083 4.320 -0.019 0.000 0.214 143 K C 1.878 178.281 176.600 -0.328 0.000 1.051 143 K CA 1.781 57.895 56.287 -0.288 0.000 0.931 143 K CB -0.317 31.921 32.500 -0.438 0.000 0.715 143 K HN 0.494 nan 8.250 nan 0.000 0.446 144 H N -1.020 117.944 119.070 -0.176 0.000 2.553 144 H HA 0.038 4.583 4.556 -0.019 0.000 0.269 144 H C 1.154 176.244 175.328 -0.398 0.000 1.011 144 H CA 1.062 56.974 56.048 -0.228 0.000 1.150 144 H CB 0.363 30.038 29.762 -0.145 0.000 1.339 144 H HN 0.587 nan 8.280 nan 0.000 0.604 145 G N 0.543 109.216 108.800 -0.211 0.000 2.157 145 G HA2 -0.263 3.686 3.960 -0.019 0.000 0.248 145 G HA3 -0.263 3.686 3.960 -0.019 0.000 0.248 145 G C -0.081 174.680 174.900 -0.232 0.000 0.979 145 G CA -0.223 44.743 45.100 -0.224 0.000 0.650 145 G HN 0.198 nan 8.290 nan 0.000 0.529 146 F N 1.049 121.006 119.950 0.011 0.000 2.418 146 F HA 0.458 4.973 4.527 -0.019 0.000 0.341 146 F C 1.101 176.888 175.800 -0.021 0.000 1.120 146 F CA -0.452 57.562 58.000 0.023 0.000 1.232 146 F CB 0.713 39.749 39.000 0.060 0.000 1.175 146 F HN 0.121 nan 8.300 nan 0.000 0.569 147 E N 1.890 122.202 120.200 0.187 0.000 2.265 147 E HA 0.314 4.652 4.350 -0.019 0.000 0.272 147 E C -1.347 175.226 176.600 -0.046 0.000 1.067 147 E CA -0.276 56.143 56.400 0.032 0.000 0.900 147 E CB 0.596 30.353 29.700 0.095 0.000 1.017 147 E HN 0.378 nan 8.360 nan 0.000 0.431 148 V N 5.794 125.571 119.914 -0.228 0.000 2.459 148 V HA 0.334 4.443 4.120 -0.019 0.000 0.295 148 V C -0.871 174.924 176.094 -0.499 0.000 1.029 148 V CA -0.759 61.408 62.300 -0.222 0.000 0.874 148 V CB 0.793 32.561 31.823 -0.093 0.000 0.985 148 V HN 0.555 nan 8.190 nan 0.000 0.438 149 Y N 3.624 123.759 120.300 -0.275 0.000 2.468 149 Y HA 0.626 5.164 4.550 -0.019 0.000 0.342 149 Y C -0.183 175.656 175.900 -0.101 0.000 1.021 149 Y CA -0.987 56.979 58.100 -0.223 0.000 1.079 149 Y CB 1.926 40.128 38.460 -0.431 0.000 1.226 149 Y HN 0.382 nan 8.280 nan 0.000 0.460 150 L N 4.813 126.106 121.223 0.118 0.000 2.313 150 L HA 0.484 4.813 4.340 -0.019 0.000 0.283 150 L C -1.230 175.694 176.870 0.089 0.000 1.013 150 L CA -0.710 54.173 54.840 0.071 0.000 0.816 150 L CB 1.200 43.279 42.059 0.033 0.000 1.236 150 L HN 0.692 nan 8.230 nan 0.000 0.419 151 L N 6.198 127.427 121.223 0.009 0.000 2.312 151 L HA 0.317 4.646 4.340 -0.019 0.000 0.287 151 L C 1.608 178.472 176.870 -0.010 0.000 1.091 151 L CA -0.160 54.631 54.840 -0.082 0.000 0.846 151 L CB 0.720 42.532 42.059 -0.413 0.000 1.219 151 L HN 0.720 nan 8.230 nan 0.000 0.439 152 R N 1.790 122.318 120.500 0.046 0.000 2.091 152 R HA -0.173 4.156 4.340 -0.019 0.000 0.238 152 R C 1.260 177.596 176.300 0.059 0.000 1.136 152 R CA 2.000 58.133 56.100 0.056 0.000 0.959 152 R CB 0.155 30.498 30.300 0.072 0.000 0.856 152 R HN 0.813 nan 8.270 nan 0.000 0.437 153 D N -1.488 118.965 120.400 0.088 0.000 2.325 153 D HA 0.022 4.650 4.640 -0.019 0.000 0.225 153 D C 0.140 176.509 176.300 0.115 0.000 1.096 153 D CA 0.336 54.392 54.000 0.094 0.000 0.844 153 D CB 0.775 41.632 40.800 0.094 0.000 0.925 153 D HN 0.218 nan 8.370 nan 0.000 0.513 154 A N 0.346 123.230 122.820 0.107 0.000 2.594 154 A HA 0.478 4.786 4.320 -0.019 0.000 0.292 154 A C 0.100 177.708 177.584 0.040 0.000 1.026 154 A CA -0.303 51.795 52.037 0.101 0.000 0.983 154 A CB 0.167 19.270 19.000 0.172 0.000 1.233 154 A HN 0.188 nan 8.150 nan 0.000 0.519 155 V N -2.899 117.033 119.914 0.031 0.000 2.914 155 V HA 0.916 5.025 4.120 -0.019 0.000 0.314 155 V C -0.817 175.289 176.094 0.019 0.000 1.084 155 V CA -1.055 61.255 62.300 0.017 0.000 0.963 155 V CB 1.847 33.675 31.823 0.008 0.000 1.025 155 V HN 0.297 nan 8.190 nan 0.000 0.432 156 K N 1.156 121.564 120.400 0.013 0.000 2.543 156 K HA 0.762 5.070 4.320 -0.019 0.000 0.255 156 K C -0.338 176.265 176.600 0.006 0.000 0.934 156 K CA 0.237 56.533 56.287 0.014 0.000 0.810 156 K CB 2.150 34.664 32.500 0.023 0.000 1.315 156 K HN 1.316 nan 8.250 nan 0.000 0.433 157 G N 2.017 110.820 108.800 0.005 0.000 3.013 157 G HA2 0.439 4.387 3.960 -0.019 0.000 0.278 157 G HA3 0.439 4.387 3.960 -0.019 0.000 0.278 157 G C 0.206 175.119 174.900 0.021 0.000 1.353 157 G CA -0.774 44.327 45.100 0.002 0.000 1.043 157 G HN 0.564 nan 8.290 nan 0.000 0.523 158 I N -0.740 119.851 120.570 0.035 0.000 2.628 158 I HA 0.181 4.340 4.170 -0.019 0.000 0.255 158 I C 0.509 176.655 176.117 0.048 0.000 1.119 158 I CA 0.745 62.083 61.300 0.063 0.000 1.448 158 I CB 0.131 38.209 38.000 0.130 0.000 1.133 158 I HN 0.287 nan 8.210 nan 0.000 0.438 159 K N 0.544 120.960 120.400 0.027 0.000 2.471 159 K HA 0.391 4.699 4.320 -0.019 0.000 0.252 159 K C -2.531 174.069 176.600 -0.001 0.000 0.938 159 K CA -1.842 54.456 56.287 0.019 0.000 0.796 159 K CB 1.917 34.432 32.500 0.026 0.000 1.161 159 K HN -0.338 nan 8.250 nan 0.000 0.425 160 P HA -0.269 nan 4.420 nan 0.000 0.218 160 P C 0.640 177.934 177.300 -0.009 0.000 1.154 160 P CA 1.530 64.629 63.100 -0.001 0.000 0.872 160 P CB 0.228 31.931 31.700 0.005 0.000 0.790 161 E N -0.919 119.276 120.200 -0.009 0.000 2.152 161 E HA -0.133 4.206 4.350 -0.019 0.000 0.192 161 E C 1.461 178.044 176.600 -0.028 0.000 0.983 161 E CA 0.918 57.310 56.400 -0.014 0.000 0.818 161 E CB -0.690 29.005 29.700 -0.008 0.000 0.758 161 E HN 0.354 nan 8.360 nan 0.000 0.467 162 D N 1.190 121.567 120.400 -0.039 0.000 2.137 162 D HA -0.076 4.552 4.640 -0.019 0.000 0.202 162 D C 1.843 178.094 176.300 -0.080 0.000 0.970 162 D CA 0.631 54.588 54.000 -0.072 0.000 0.837 162 D CB -0.054 40.687 40.800 -0.098 0.000 0.981 162 D HN 0.234 nan 8.370 nan 0.000 0.475 163 E N 0.768 120.933 120.200 -0.060 0.000 2.021 163 E HA -0.221 4.118 4.350 -0.019 0.000 0.200 163 E C 1.996 178.575 176.600 -0.036 0.000 1.015 163 E CA 1.410 57.782 56.400 -0.046 0.000 0.824 163 E CB 0.005 29.690 29.700 -0.024 0.000 0.762 163 E HN 0.357 nan 8.360 nan 0.000 0.454 164 E N 0.217 120.401 120.200 -0.025 0.000 2.070 164 E HA -0.244 4.095 4.350 -0.019 0.000 0.197 164 E C 2.179 178.764 176.600 -0.024 0.000 1.004 164 E CA 1.046 57.435 56.400 -0.018 0.000 0.805 164 E CB -0.092 29.601 29.700 -0.012 0.000 0.744 164 E HN -0.013 nan 8.360 nan 0.000 0.451 165 R N 0.740 121.220 120.500 -0.033 0.000 2.097 165 R HA -0.156 4.173 4.340 -0.019 0.000 0.236 165 R C 2.234 178.508 176.300 -0.043 0.000 1.135 165 R CA 1.812 57.889 56.100 -0.038 0.000 0.934 165 R CB -1.111 29.160 30.300 -0.047 0.000 0.846 165 R HN 0.284 nan 8.270 nan 0.000 0.431 166 A N 0.324 123.110 122.820 -0.057 0.000 1.908 166 A HA -0.133 4.176 4.320 -0.019 0.000 0.218 166 A C 1.983 179.544 177.584 -0.039 0.000 1.181 166 A CA 1.270 53.271 52.037 -0.059 0.000 0.627 166 A CB -0.517 18.435 19.000 -0.080 0.000 0.818 166 A HN 0.162 nan 8.150 nan 0.000 0.445 167 L N -0.091 121.115 121.223 -0.030 0.000 2.017 167 L HA -0.160 4.169 4.340 -0.019 0.000 0.208 167 L C 2.421 179.281 176.870 -0.017 0.000 1.073 167 L CA 2.175 57.004 54.840 -0.017 0.000 0.745 167 L CB -1.816 40.238 42.059 -0.008 0.000 0.894 167 L HN 0.533 nan 8.230 nan 0.000 0.432 168 E N -0.328 119.861 120.200 -0.018 0.000 2.058 168 E HA -0.277 4.062 4.350 -0.019 0.000 0.194 168 E C 2.052 178.639 176.600 -0.022 0.000 0.997 168 E CA 1.446 57.836 56.400 -0.017 0.000 0.801 168 E CB -0.150 29.540 29.700 -0.016 0.000 0.746 168 E HN 0.506 nan 8.360 nan 0.000 0.450 169 E N 0.737 120.921 120.200 -0.027 0.000 2.085 169 E HA -0.239 4.099 4.350 -0.019 0.000 0.194 169 E C 2.136 178.717 176.600 -0.031 0.000 0.994 169 E CA 1.154 57.536 56.400 -0.030 0.000 0.801 169 E CB -0.044 29.635 29.700 -0.035 0.000 0.743 169 E HN 0.245 nan 8.360 nan 0.000 0.453 170 M N 0.440 120.022 119.600 -0.031 0.000 2.086 170 M HA -0.178 4.291 4.480 -0.019 0.000 0.261 170 M C 2.561 178.839 176.300 -0.037 0.000 1.067 170 M CA 1.540 56.821 55.300 -0.033 0.000 1.116 170 M CB -0.200 32.384 32.600 -0.028 0.000 1.348 170 M HN 0.015 nan 8.290 nan 0.000 0.407 171 K N 0.220 120.602 120.400 -0.030 0.000 2.026 171 K HA -0.165 4.143 4.320 -0.019 0.000 0.208 171 K C 2.004 178.585 176.600 -0.033 0.000 1.048 171 K CA 1.913 58.181 56.287 -0.030 0.000 0.929 171 K CB -0.110 32.380 32.500 -0.017 0.000 0.713 171 K HN 0.390 nan 8.250 nan 0.000 0.439 172 S N 0.494 116.178 115.700 -0.028 0.000 2.442 172 S HA -0.096 4.363 4.470 -0.019 0.000 0.236 172 S C 1.611 176.191 174.600 -0.034 0.000 1.007 172 S CA 0.682 58.866 58.200 -0.028 0.000 0.965 172 S CB -0.213 62.973 63.200 -0.024 0.000 0.773 172 S HN 0.303 nan 8.310 nan 0.000 0.504 173 R N 0.462 120.938 120.500 -0.040 0.000 2.312 173 R HA 0.290 4.618 4.340 -0.019 0.000 0.205 173 R C 1.509 177.776 176.300 -0.056 0.000 0.904 173 R CA 0.677 56.749 56.100 -0.045 0.000 1.052 173 R CB 0.301 30.574 30.300 -0.045 0.000 1.014 173 R HN 0.616 nan 8.270 nan 0.000 0.503 174 G N 0.638 109.400 108.800 -0.064 0.000 2.425 174 G HA2 -0.120 3.829 3.960 -0.019 0.000 0.177 174 G HA3 -0.120 3.829 3.960 -0.019 0.000 0.177 174 G C 0.024 174.853 174.900 -0.119 0.000 0.999 174 G CA -0.698 44.352 45.100 -0.083 0.000 0.723 174 G HN 0.043 nan 8.290 nan 0.000 0.491 175 I N 1.803 122.310 120.570 -0.106 0.000 2.396 175 I HA 0.296 4.454 4.170 -0.019 0.000 0.289 175 I C 0.227 176.264 176.117 -0.134 0.000 1.056 175 I CA -0.278 60.943 61.300 -0.133 0.000 1.365 175 I CB 0.974 38.925 38.000 -0.081 0.000 1.407 175 I HN -0.002 nan 8.210 nan 0.000 0.509 176 K N 6.816 127.076 120.400 -0.234 0.000 2.297 176 K HA 0.471 4.779 4.320 -0.019 0.000 0.286 176 K C -0.339 176.272 176.600 0.018 0.000 1.053 176 K CA 0.005 56.210 56.287 -0.138 0.000 0.940 176 K CB 0.856 33.182 32.500 -0.290 0.000 1.019 176 K HN 0.425 nan 8.250 nan 0.000 0.475 177 I N 4.285 124.896 120.570 0.068 0.000 2.321 177 I HA 0.315 4.474 4.170 -0.019 0.000 0.291 177 I C -0.182 176.037 176.117 0.171 0.000 0.998 177 I CA -0.945 60.420 61.300 0.107 0.000 1.227 177 I CB 0.834 38.872 38.000 0.063 0.000 1.368 177 I HN 0.332 nan 8.210 nan 0.000 0.466 178 V N 3.369 123.424 119.914 0.235 0.000 3.167 178 V HA 0.748 4.857 4.120 -0.019 0.000 0.310 178 V C -1.131 175.121 176.094 0.262 0.000 1.207 178 V CA -0.645 61.825 62.300 0.284 0.000 1.059 178 V CB 1.972 34.040 31.823 0.408 0.000 1.079 178 V HN 0.868 nan 8.190 nan 0.000 0.446 179 Q N 1.312 121.298 119.800 0.311 0.000 2.435 179 Q HA 0.845 5.174 4.340 -0.019 0.000 0.282 179 Q C -1.447 174.800 176.000 0.411 0.000 1.020 179 Q CA -0.775 55.179 55.803 0.250 0.000 0.820 179 Q CB 2.927 31.769 28.738 0.173 0.000 1.436 179 Q HN 1.524 nan 8.270 nan 0.000 0.395 180 F N 0.000 120.123 119.950 0.289 0.000 2.286 180 F HA 0.000 4.516 4.527 -0.019 0.000 0.279 180 F CA 0.000 58.102 58.000 0.170 0.000 1.383 180 F CB 0.000 39.070 39.000 0.117 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574