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 1i8j_1_B DATA FIRST_RESID 1 DATA SEQUENCE TDLIQRPRRL RKSPALRAMF EETTLSLNDL VLPIFVEEEI DDYKAVEAMP DATA SEQUENCE GVMRIPEKHL AREIERIANA GIRSVMTFGI SHHTDETGSD AWREDGLVAR DATA SEQUENCE MSRICKQTVP EMIVMSDTCF CEYTSHGHCG VLCEHGVDND ATLENLGKQA DATA SEQUENCE VVAAAAGADF IAPSAAMDGQ VQAIRQALDA AGFKDTAIMS YSTKFASSFY DATA SEQUENCE GPFREAAGSA LKGDRKSYQM NPMNRREAIR ESLLDEAQGA DCLMVKPAGA DATA SEQUENCE YLDIVRELRE RTELPIGAYQ VSGEYAMIKF AALAGAIDEE KVVLESLGSI DATA SEQUENCE KRAGADLIFS YFALDLAEKK ILR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 D N 2.060 122.456 120.400 -0.007 0.000 2.359 2 D HA 0.560 5.200 4.640 -0.000 0.000 0.230 2 D C -0.674 175.620 176.300 -0.009 0.000 1.118 2 D CA -0.019 53.977 54.000 -0.008 0.000 0.844 2 D CB 1.016 41.812 40.800 -0.007 0.000 1.059 2 D HN 0.278 nan 8.370 nan 0.000 0.493 3 L N 2.037 123.253 121.223 -0.011 0.000 2.639 3 L HA 0.249 4.589 4.340 -0.000 0.000 0.264 3 L C 1.194 178.055 176.870 -0.015 0.000 0.948 3 L CA -0.330 54.502 54.840 -0.013 0.000 0.912 3 L CB 1.859 43.909 42.059 -0.014 0.000 1.294 3 L HN 0.286 nan 8.230 nan 0.000 0.412 4 I N 0.492 121.053 120.570 -0.015 0.000 2.703 4 I HA 0.166 4.335 4.170 -0.000 0.000 0.259 4 I C 1.121 177.224 176.117 -0.023 0.000 1.151 4 I CA 0.981 62.270 61.300 -0.017 0.000 1.470 4 I CB -0.115 37.876 38.000 -0.015 0.000 1.112 4 I HN 0.628 nan 8.210 nan 0.000 0.437 5 Q N 1.850 121.636 119.800 -0.023 0.000 2.349 5 Q HA 0.482 4.822 4.340 -0.000 0.000 0.254 5 Q C -0.908 175.074 176.000 -0.031 0.000 0.980 5 Q CA -0.086 55.699 55.803 -0.029 0.000 0.924 5 Q CB 0.897 29.619 28.738 -0.026 0.000 1.209 5 Q HN 0.712 nan 8.270 nan 0.000 0.445 6 R N 3.615 124.091 120.500 -0.039 0.000 2.513 6 R HA 0.235 4.575 4.340 -0.000 0.000 0.283 6 R C -1.940 174.328 176.300 -0.054 0.000 1.535 6 R CA -1.630 54.446 56.100 -0.040 0.000 1.315 6 R CB 1.069 31.348 30.300 -0.035 0.000 1.163 6 R HN 0.331 nan 8.270 nan 0.000 0.573 7 P HA -0.179 nan 4.420 nan 0.000 0.218 7 P C 0.734 177.996 177.300 -0.065 0.000 1.146 7 P CA 1.194 64.257 63.100 -0.063 0.000 0.813 7 P CB 0.259 31.933 31.700 -0.044 0.000 0.778 8 R N -0.991 119.480 120.500 -0.047 0.000 2.237 8 R HA -0.024 4.316 4.340 -0.000 0.000 0.219 8 R C 2.287 178.561 176.300 -0.044 0.000 1.080 8 R CA 0.626 56.704 56.100 -0.037 0.000 0.995 8 R CB -0.321 29.964 30.300 -0.025 0.000 0.875 8 R HN 0.246 nan 8.270 nan 0.000 0.462 9 R N 0.673 121.136 120.500 -0.061 0.000 2.096 9 R HA -0.112 4.228 4.340 -0.000 0.000 0.240 9 R C 1.669 177.922 176.300 -0.078 0.000 1.139 9 R CA 1.294 57.354 56.100 -0.066 0.000 0.952 9 R CB -0.236 30.015 30.300 -0.083 0.000 0.854 9 R HN 0.218 nan 8.270 nan 0.000 0.436 10 L N 0.210 121.353 121.223 -0.134 0.000 2.627 10 L HA 0.098 4.438 4.340 -0.000 0.000 0.232 10 L C 1.357 178.221 176.870 -0.010 0.000 1.150 10 L CA 0.302 55.058 54.840 -0.140 0.000 0.917 10 L CB -0.002 41.794 42.059 -0.439 0.000 1.104 10 L HN 0.096 nan 8.230 nan 0.000 0.445 11 R N -0.237 120.256 120.500 -0.010 0.000 2.437 11 R HA 0.084 4.424 4.340 -0.000 0.000 0.257 11 R C 2.364 178.674 176.300 0.016 0.000 0.927 11 R CA 0.392 56.499 56.100 0.013 0.000 1.078 11 R CB 0.162 30.461 30.300 -0.002 0.000 1.161 11 R HN 0.192 nan 8.270 nan 0.000 0.529 12 K N 1.398 121.807 120.400 0.014 0.000 2.152 12 K HA -0.087 4.232 4.320 -0.000 0.000 0.206 12 K C 1.165 177.777 176.600 0.020 0.000 1.048 12 K CA 1.828 58.123 56.287 0.014 0.000 0.933 12 K CB -0.277 32.230 32.500 0.011 0.000 0.721 12 K HN 0.370 nan 8.250 nan 0.000 0.447 13 S N -2.887 112.832 115.700 0.032 0.000 2.618 13 S HA 0.571 5.041 4.470 -0.000 0.000 0.277 13 S C -2.606 172.015 174.600 0.034 0.000 1.138 13 S CA -0.706 57.512 58.200 0.029 0.000 0.844 13 S CB 2.110 65.327 63.200 0.029 0.000 1.127 13 S HN -0.058 nan 8.310 nan 0.000 0.474 14 P HA 0.023 nan 4.420 nan 0.000 0.216 14 P C 1.586 178.899 177.300 0.023 0.000 1.150 14 P CA 2.076 65.188 63.100 0.020 0.000 0.837 14 P CB -0.175 31.532 31.700 0.010 0.000 0.786 15 A N -0.626 122.207 122.820 0.022 0.000 1.877 15 A HA -0.161 4.158 4.320 -0.000 0.000 0.216 15 A C 2.225 179.830 177.584 0.034 0.000 1.186 15 A CA 1.384 53.431 52.037 0.016 0.000 0.620 15 A CB -1.630 17.378 19.000 0.013 0.000 0.822 15 A HN 0.098 nan 8.150 nan 0.000 0.443 16 L N -1.046 120.224 121.223 0.078 0.000 2.083 16 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 16 L C 2.893 179.895 176.870 0.220 0.000 1.083 16 L CA 1.338 56.283 54.840 0.175 0.000 0.752 16 L CB -0.420 41.743 42.059 0.173 0.000 0.899 16 L HN 0.385 nan 8.230 nan 0.000 0.433 17 R N -0.415 120.162 120.500 0.128 0.000 2.115 17 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 17 R C 2.354 178.702 176.300 0.081 0.000 1.111 17 R CA 1.189 57.359 56.100 0.116 0.000 0.976 17 R CB -0.334 30.004 30.300 0.064 0.000 0.870 17 R HN 0.335 nan 8.270 nan 0.000 0.445 18 A N 0.916 123.755 122.820 0.032 0.000 1.897 18 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 18 A C 2.123 179.668 177.584 -0.066 0.000 1.181 18 A CA 1.007 53.037 52.037 -0.011 0.000 0.620 18 A CB -0.299 18.688 19.000 -0.022 0.000 0.821 18 A HN 0.155 nan 8.150 nan 0.000 0.443 19 M N -1.879 117.647 119.600 -0.123 0.000 2.213 19 M HA -0.044 4.436 4.480 -0.000 0.000 0.263 19 M C 0.708 176.678 176.300 -0.550 0.000 1.062 19 M CA 1.332 56.419 55.300 -0.355 0.000 1.105 19 M CB -0.121 32.176 32.600 -0.505 0.000 1.385 19 M HN 0.436 nan 8.290 nan 0.000 0.417 20 F N -0.315 119.633 119.950 -0.004 0.000 2.641 20 F HA 0.196 4.723 4.527 -0.000 0.000 0.302 20 F C 0.742 176.540 175.800 -0.003 0.000 1.098 20 F CA -0.444 57.554 58.000 -0.003 0.000 1.318 20 F CB -0.181 38.817 39.000 -0.003 0.000 1.035 20 F HN 0.028 nan 8.300 nan 0.000 0.551 21 E N 1.436 121.679 120.200 0.072 0.000 2.351 21 E HA -0.016 4.334 4.350 -0.000 0.000 0.266 21 E C 0.845 177.467 176.600 0.036 0.000 1.031 21 E CA 0.124 56.555 56.400 0.051 0.000 0.911 21 E CB 0.573 30.284 29.700 0.018 0.000 0.986 21 E HN 0.446 nan 8.360 nan 0.000 0.446 22 E N 2.348 122.576 120.200 0.047 0.000 2.158 22 E HA -0.024 4.325 4.350 -0.000 0.000 0.191 22 E C -0.051 176.560 176.600 0.018 0.000 0.982 22 E CA 0.736 57.157 56.400 0.036 0.000 0.823 22 E CB 0.363 30.088 29.700 0.042 0.000 0.766 22 E HN 0.410 nan 8.360 nan 0.000 0.468 23 T N 0.711 115.273 114.554 0.013 0.000 2.885 23 T HA 0.363 4.713 4.350 -0.000 0.000 0.285 23 T C -0.126 174.573 174.700 -0.002 0.000 1.019 23 T CA -0.797 61.306 62.100 0.005 0.000 1.010 23 T CB 1.904 70.776 68.868 0.008 0.000 1.022 23 T HN 0.058 nan 8.240 nan 0.000 0.466 24 T N 0.430 114.979 114.554 -0.008 0.000 2.863 24 T HA 0.745 5.095 4.350 -0.000 0.000 0.285 24 T C -1.143 173.547 174.700 -0.017 0.000 1.009 24 T CA -0.901 61.190 62.100 -0.014 0.000 0.989 24 T CB 1.392 70.249 68.868 -0.017 0.000 1.004 24 T HN 0.405 nan 8.240 nan 0.000 0.455 25 L N 3.051 124.262 121.223 -0.019 0.000 2.362 25 L HA 0.830 5.170 4.340 -0.000 0.000 0.275 25 L C -0.189 176.666 176.870 -0.025 0.000 0.998 25 L CA 0.065 54.892 54.840 -0.023 0.000 0.820 25 L CB 2.005 44.051 42.059 -0.022 0.000 1.270 25 L HN 1.140 nan 8.230 nan 0.000 0.415 26 S N 3.938 119.620 115.700 -0.030 0.000 2.740 26 S HA 0.457 4.927 4.470 -0.000 0.000 0.300 26 S C 0.663 175.243 174.600 -0.034 0.000 1.147 26 S CA -0.821 57.362 58.200 -0.029 0.000 0.871 26 S CB 0.911 64.094 63.200 -0.028 0.000 1.173 26 S HN 0.762 nan 8.310 nan 0.000 0.510 27 L N 0.804 122.010 121.223 -0.029 0.000 2.141 27 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 27 L C 1.273 178.114 176.870 -0.048 0.000 1.094 27 L CA 1.263 56.085 54.840 -0.031 0.000 0.763 27 L CB -0.780 41.267 42.059 -0.020 0.000 0.908 27 L HN 0.715 nan 8.230 nan 0.000 0.437 28 N N -0.152 118.519 118.700 -0.048 0.000 2.573 28 N HA -0.143 4.597 4.740 -0.000 0.000 0.187 28 N C 0.966 176.423 175.510 -0.088 0.000 1.107 28 N CA 0.693 53.706 53.050 -0.060 0.000 0.918 28 N CB -0.172 38.288 38.487 -0.046 0.000 0.966 28 N HN 0.278 nan 8.380 nan 0.000 0.448 29 D N 0.024 120.369 120.400 -0.091 0.000 2.347 29 D HA 0.056 4.696 4.640 -0.000 0.000 0.213 29 D C 0.183 176.374 176.300 -0.181 0.000 0.985 29 D CA 0.332 54.259 54.000 -0.121 0.000 0.879 29 D CB 0.341 41.087 40.800 -0.090 0.000 0.919 29 D HN 0.280 nan 8.370 nan 0.000 0.526 30 L N 0.953 122.079 121.223 -0.160 0.000 2.307 30 L HA 0.414 4.753 4.340 -0.000 0.000 0.282 30 L C -0.161 176.565 176.870 -0.240 0.000 1.051 30 L CA -0.698 54.025 54.840 -0.194 0.000 0.804 30 L CB 2.219 44.215 42.059 -0.104 0.000 1.197 30 L HN -0.364 nan 8.230 nan 0.000 0.431 31 V N 3.949 123.652 119.914 -0.352 0.000 2.495 31 V HA 0.330 4.450 4.120 -0.000 0.000 0.298 31 V C -0.344 175.633 176.094 -0.194 0.000 1.031 31 V CA -0.558 61.553 62.300 -0.316 0.000 0.871 31 V CB 2.309 33.785 31.823 -0.579 0.000 0.988 31 V HN 0.463 nan 8.190 nan 0.000 0.432 32 L N 9.086 130.248 121.223 -0.101 0.000 2.255 32 L HA 0.614 4.954 4.340 -0.000 0.000 0.289 32 L C -2.486 174.356 176.870 -0.047 0.000 1.046 32 L CA -1.545 53.249 54.840 -0.076 0.000 0.816 32 L CB 1.389 43.434 42.059 -0.023 0.000 1.197 32 L HN 0.388 nan 8.230 nan 0.000 0.427 33 P HA 0.302 nan 4.420 nan 0.000 0.276 33 P C -1.076 176.219 177.300 -0.008 0.000 1.230 33 P CA -0.043 63.066 63.100 0.015 0.000 0.776 33 P CB 0.675 32.317 31.700 -0.096 0.000 0.888 34 I N -0.965 119.608 120.570 0.005 0.000 2.647 34 I HA 0.577 4.747 4.170 -0.000 0.000 0.295 34 I C -1.233 174.847 176.117 -0.061 0.000 1.078 34 I CA -1.232 60.056 61.300 -0.021 0.000 1.048 34 I CB 1.937 39.978 38.000 0.068 0.000 1.239 34 I HN 0.019 nan 8.210 nan 0.000 0.421 35 F N 4.625 124.699 119.950 0.206 0.000 2.411 35 F HA 0.599 5.126 4.527 -0.000 0.000 0.352 35 F C -0.060 175.792 175.800 0.087 0.000 1.123 35 F CA -0.870 57.216 58.000 0.142 0.000 1.044 35 F CB 1.982 40.991 39.000 0.014 0.000 1.135 35 F HN 0.146 nan 8.300 nan 0.000 0.461 36 V N 2.723 122.784 119.914 0.246 0.000 2.409 36 V HA 0.352 4.471 4.120 -0.000 0.000 0.291 36 V C -0.386 175.777 176.094 0.116 0.000 1.020 36 V CA -0.924 61.460 62.300 0.139 0.000 0.848 36 V CB 1.524 33.412 31.823 0.109 0.000 0.990 36 V HN 0.746 nan 8.190 nan 0.000 0.430 37 E N 4.129 124.374 120.200 0.075 0.000 2.151 37 E HA 0.380 4.729 4.350 -0.000 0.000 0.275 37 E C 0.133 176.804 176.600 0.117 0.000 0.936 37 E CA -0.557 55.899 56.400 0.094 0.000 0.777 37 E CB 1.247 30.995 29.700 0.081 0.000 1.108 37 E HN 0.888 nan 8.360 nan 0.000 0.401 38 E N 3.532 123.850 120.200 0.197 0.000 2.421 38 E HA 0.015 4.365 4.350 -0.000 0.000 0.253 38 E C -0.478 176.175 176.600 0.088 0.000 1.277 38 E CA -0.505 55.996 56.400 0.168 0.000 0.968 38 E CB 0.265 30.097 29.700 0.221 0.000 1.040 38 E HN 0.565 nan 8.360 nan 0.000 0.512 39 E N -0.482 119.706 120.200 -0.020 0.000 2.113 39 E HA -0.228 4.122 4.350 -0.000 0.000 0.203 39 E C -0.230 176.213 176.600 -0.262 0.000 1.346 39 E CA 0.852 57.154 56.400 -0.163 0.000 0.708 39 E CB -1.815 27.772 29.700 -0.189 0.000 1.085 39 E HN 0.437 nan 8.360 nan 0.000 0.338 40 I N -4.617 115.873 120.570 -0.135 0.000 3.095 40 I HA 0.416 4.586 4.170 -0.000 0.000 0.310 40 I C 0.183 176.249 176.117 -0.086 0.000 1.196 40 I CA -0.873 60.368 61.300 -0.098 0.000 0.985 40 I CB 2.232 40.218 38.000 -0.024 0.000 1.250 40 I HN -0.307 nan 8.210 nan 0.000 0.446 41 D N 0.584 120.954 120.400 -0.051 0.000 2.470 41 D HA 0.139 4.779 4.640 -0.000 0.000 0.238 41 D C -0.559 175.773 176.300 0.052 0.000 1.054 41 D CA 0.605 54.589 54.000 -0.028 0.000 0.896 41 D CB 0.654 41.451 40.800 -0.005 0.000 1.118 41 D HN 0.600 nan 8.370 nan 0.000 0.497 42 D N -0.043 120.395 120.400 0.063 0.000 2.299 42 D HA 0.179 4.819 4.640 -0.000 0.000 0.243 42 D C -0.277 176.091 176.300 0.113 0.000 0.982 42 D CA -0.529 53.559 54.000 0.146 0.000 0.924 42 D CB 0.992 41.873 40.800 0.136 0.000 1.238 42 D HN -0.089 nan 8.370 nan 0.000 0.484 43 Y N 0.768 121.124 120.300 0.093 0.000 2.610 43 Y HA 0.059 4.609 4.550 -0.000 0.000 0.332 43 Y C 1.134 177.059 175.900 0.042 0.000 1.201 43 Y CA 0.578 58.723 58.100 0.074 0.000 1.465 43 Y CB 0.558 39.053 38.460 0.058 0.000 1.283 43 Y HN -0.132 nan 8.280 nan 0.000 0.563 44 K N 2.554 123.034 120.400 0.134 0.000 2.206 44 K HA 0.685 5.005 4.320 -0.000 0.000 0.264 44 K C -0.518 176.114 176.600 0.053 0.000 0.967 44 K CA -0.860 55.467 56.287 0.066 0.000 0.844 44 K CB 1.474 33.979 32.500 0.008 0.000 1.099 44 K HN 0.715 nan 8.250 nan 0.000 0.441 45 A N 2.393 125.234 122.820 0.035 0.000 2.388 45 A HA 0.293 4.613 4.320 -0.000 0.000 0.257 45 A C -0.145 177.419 177.584 -0.034 0.000 1.095 45 A CA -0.529 51.518 52.037 0.017 0.000 0.791 45 A CB 0.460 19.473 19.000 0.023 0.000 1.029 45 A HN 0.467 nan 8.150 nan 0.000 0.489 46 V N 3.826 123.702 119.914 -0.063 0.000 2.348 46 V HA 0.120 4.240 4.120 -0.000 0.000 0.270 46 V C 1.079 177.144 176.094 -0.048 0.000 1.037 46 V CA -0.344 61.881 62.300 -0.125 0.000 0.872 46 V CB 0.723 32.391 31.823 -0.258 0.000 1.002 46 V HN 1.072 nan 8.190 nan 0.000 0.464 47 E N 4.168 124.353 120.200 -0.024 0.000 2.038 47 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 47 E C 2.143 178.823 176.600 0.134 0.000 1.000 47 E CA 1.723 58.151 56.400 0.046 0.000 0.803 47 E CB -0.046 29.670 29.700 0.028 0.000 0.750 47 E HN 0.814 nan 8.360 nan 0.000 0.448 48 A N 0.344 123.222 122.820 0.097 0.000 2.168 48 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 48 A C 1.301 178.996 177.584 0.184 0.000 1.152 48 A CA 0.536 52.695 52.037 0.204 0.000 0.716 48 A CB -0.144 18.916 19.000 0.101 0.000 0.794 48 A HN 0.130 nan 8.150 nan 0.000 0.465 49 M N 0.527 120.158 119.600 0.052 0.000 2.236 49 M HA 0.251 4.731 4.480 -0.000 0.000 0.228 49 M C -2.934 173.421 176.300 0.091 0.000 0.906 49 M CA -1.839 53.506 55.300 0.075 0.000 0.761 49 M CB 1.479 33.995 32.600 -0.140 0.000 1.439 49 M HN -0.167 nan 8.290 nan 0.000 0.394 50 P HA 0.012 nan 4.420 nan 0.000 0.260 50 P C 1.022 178.365 177.300 0.071 0.000 1.172 50 P CA 1.486 64.558 63.100 -0.046 0.000 0.760 50 P CB 0.543 32.099 31.700 -0.240 0.000 0.773 51 G N 1.295 110.137 108.800 0.071 0.000 2.234 51 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.235 51 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.235 51 G C 0.011 174.979 174.900 0.114 0.000 0.997 51 G CA -0.187 44.978 45.100 0.109 0.000 0.623 51 G HN 0.539 nan 8.290 nan 0.000 0.514 52 V N 2.057 122.018 119.914 0.078 0.000 2.439 52 V HA 0.808 4.928 4.120 -0.000 0.000 0.282 52 V C 0.437 176.559 176.094 0.047 0.000 1.039 52 V CA 0.025 62.347 62.300 0.037 0.000 0.913 52 V CB 1.530 33.282 31.823 -0.117 0.000 0.983 52 V HN 0.370 nan 8.190 nan 0.000 0.460 53 M N 4.101 123.775 119.600 0.125 0.000 2.501 53 M HA 0.547 5.027 4.480 -0.000 0.000 0.293 53 M C -0.484 175.928 176.300 0.188 0.000 1.192 53 M CA -0.677 54.706 55.300 0.138 0.000 0.886 53 M CB 2.846 35.577 32.600 0.218 0.000 1.710 53 M HN 0.439 nan 8.290 nan 0.000 0.457 54 R N 1.635 122.193 120.500 0.098 0.000 2.442 54 R HA 0.429 4.769 4.340 -0.000 0.000 0.291 54 R C -0.864 175.473 176.300 0.062 0.000 1.069 54 R CA 0.094 56.247 56.100 0.087 0.000 1.022 54 R CB 0.286 30.582 30.300 -0.007 0.000 0.976 54 R HN 0.555 nan 8.270 nan 0.000 0.443 55 I N 5.665 126.261 120.570 0.044 0.000 2.331 55 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 55 I C -2.040 173.946 176.117 -0.219 0.000 0.998 55 I CA -2.499 58.701 61.300 -0.168 0.000 1.267 55 I CB 1.587 39.616 38.000 0.049 0.000 1.386 55 I HN 0.251 nan 8.210 nan 0.000 0.476 56 P HA 0.039 nan 4.420 nan 0.000 0.271 56 P C 0.577 177.786 177.300 -0.151 0.000 1.216 56 P CA -0.190 62.777 63.100 -0.221 0.000 0.771 56 P CB 0.744 32.294 31.700 -0.248 0.000 0.864 57 E N 4.540 124.690 120.200 -0.083 0.000 2.136 57 E HA -0.328 4.022 4.350 -0.000 0.000 0.202 57 E C 1.469 178.020 176.600 -0.082 0.000 1.019 57 E CA 1.900 58.271 56.400 -0.048 0.000 0.819 57 E CB -0.043 29.645 29.700 -0.020 0.000 0.739 57 E HN 0.449 nan 8.360 nan 0.000 0.458 58 K N -0.742 119.550 120.400 -0.179 0.000 2.211 58 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 58 K C 1.262 177.724 176.600 -0.231 0.000 1.047 58 K CA 1.658 57.796 56.287 -0.248 0.000 0.935 58 K CB -0.205 32.057 32.500 -0.396 0.000 0.728 58 K HN 0.287 nan 8.250 nan 0.000 0.452 59 H N -0.085 118.965 119.070 -0.033 0.000 2.549 59 H HA 0.123 4.679 4.556 -0.000 0.000 0.279 59 H C 1.469 176.821 175.328 0.041 0.000 1.018 59 H CA -0.160 55.897 56.048 0.015 0.000 1.175 59 H CB 0.486 30.256 29.762 0.012 0.000 1.485 59 H HN 0.126 nan 8.280 nan 0.000 0.543 60 L N 1.125 122.409 121.223 0.102 0.000 2.056 60 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 60 L C 2.422 179.349 176.870 0.095 0.000 1.078 60 L CA 1.640 56.535 54.840 0.091 0.000 0.749 60 L CB -0.678 41.413 42.059 0.054 0.000 0.901 60 L HN 0.181 nan 8.230 nan 0.000 0.433 61 A N -0.677 122.192 122.820 0.082 0.000 1.948 61 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 61 A C 2.525 180.161 177.584 0.086 0.000 1.177 61 A CA 1.933 54.013 52.037 0.072 0.000 0.636 61 A CB -0.616 18.421 19.000 0.061 0.000 0.815 61 A HN 0.459 nan 8.150 nan 0.000 0.449 62 R N -0.884 119.688 120.500 0.119 0.000 2.066 62 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 62 R C 2.092 178.458 176.300 0.110 0.000 1.131 62 R CA 1.376 57.546 56.100 0.117 0.000 0.955 62 R CB -0.225 30.167 30.300 0.154 0.000 0.851 62 R HN 0.541 nan 8.270 nan 0.000 0.432 63 E N 0.590 120.876 120.200 0.144 0.000 2.047 63 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 63 E C 1.888 178.547 176.600 0.098 0.000 0.987 63 E CA 0.737 57.221 56.400 0.140 0.000 0.799 63 E CB -0.232 29.586 29.700 0.196 0.000 0.752 63 E HN 0.163 nan 8.360 nan 0.000 0.449 64 I N 1.729 122.351 120.570 0.086 0.000 2.567 64 I HA -0.192 3.977 4.170 -0.000 0.000 0.257 64 I C 2.045 178.193 176.117 0.052 0.000 1.184 64 I CA 1.199 62.537 61.300 0.064 0.000 1.451 64 I CB -0.176 37.857 38.000 0.054 0.000 1.089 64 I HN 0.074 nan 8.210 nan 0.000 0.441 65 E N -0.195 120.038 120.200 0.055 0.000 2.112 65 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 65 E C 2.375 178.999 176.600 0.040 0.000 0.979 65 E CA 0.332 56.758 56.400 0.044 0.000 0.814 65 E CB -0.060 29.667 29.700 0.045 0.000 0.762 65 E HN 0.361 nan 8.360 nan 0.000 0.460 66 R N 0.727 121.255 120.500 0.047 0.000 2.066 66 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 66 R C 2.274 178.597 176.300 0.038 0.000 1.131 66 R CA 1.287 57.412 56.100 0.040 0.000 0.955 66 R CB -0.319 30.008 30.300 0.046 0.000 0.851 66 R HN 0.177 nan 8.270 nan 0.000 0.432 67 I N 1.093 121.691 120.570 0.046 0.000 2.118 67 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 67 I C 2.634 178.769 176.117 0.030 0.000 1.070 67 I CA 1.663 62.988 61.300 0.042 0.000 1.327 67 I CB -0.430 37.599 38.000 0.048 0.000 1.034 67 I HN 0.334 nan 8.210 nan 0.000 0.405 68 A N 0.587 123.424 122.820 0.029 0.000 1.933 68 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 68 A C 2.039 179.635 177.584 0.019 0.000 1.175 68 A CA 1.889 53.939 52.037 0.022 0.000 0.628 68 A CB -0.659 18.355 19.000 0.024 0.000 0.814 68 A HN 0.440 nan 8.150 nan 0.000 0.444 69 N N 0.511 119.224 118.700 0.021 0.000 2.188 69 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 69 N C 1.800 177.320 175.510 0.015 0.000 1.018 69 N CA 1.457 54.518 53.050 0.018 0.000 0.858 69 N CB -0.578 37.920 38.487 0.019 0.000 0.989 69 N HN 0.456 nan 8.380 nan 0.000 0.426 70 A N -0.090 122.741 122.820 0.018 0.000 2.125 70 A HA 0.151 4.470 4.320 -0.000 0.000 0.219 70 A C 1.665 179.256 177.584 0.013 0.000 1.156 70 A CA 1.771 53.818 52.037 0.018 0.000 0.671 70 A CB -0.485 18.529 19.000 0.025 0.000 0.794 70 A HN 0.425 nan 8.150 nan 0.000 0.459 71 G N -2.092 106.714 108.800 0.010 0.000 2.184 71 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.206 71 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.206 71 G C 0.051 174.950 174.900 -0.001 0.000 0.995 71 G CA -0.084 45.019 45.100 0.004 0.000 0.651 71 G HN 0.286 nan 8.290 nan 0.000 0.511 72 I N 1.249 121.820 120.570 0.002 0.000 2.683 72 I HA 0.130 4.300 4.170 -0.000 0.000 0.286 72 I C 1.586 177.698 176.117 -0.009 0.000 1.175 72 I CA 0.575 61.870 61.300 -0.007 0.000 1.429 72 I CB 1.004 39.005 38.000 0.002 0.000 1.371 72 I HN 0.308 nan 8.210 nan 0.000 0.569 73 R N 3.183 123.670 120.500 -0.023 0.000 2.290 73 R HA 0.121 4.461 4.340 -0.000 0.000 0.197 73 R C 0.266 176.558 176.300 -0.013 0.000 0.913 73 R CA 0.236 56.326 56.100 -0.017 0.000 1.040 73 R CB 0.550 30.834 30.300 -0.026 0.000 0.992 73 R HN 0.707 nan 8.270 nan 0.000 0.500 74 S N -0.682 115.002 115.700 -0.028 0.000 2.552 74 S HA 0.476 4.946 4.470 -0.000 0.000 0.272 74 S C -1.433 173.152 174.600 -0.026 0.000 1.150 74 S CA -0.527 57.659 58.200 -0.023 0.000 0.849 74 S CB 1.679 64.845 63.200 -0.056 0.000 1.113 74 S HN 0.064 nan 8.310 nan 0.000 0.458 75 V N 0.964 120.877 119.914 -0.002 0.000 3.130 75 V HA 0.946 5.066 4.120 -0.000 0.000 0.310 75 V C -1.089 175.011 176.094 0.009 0.000 1.158 75 V CA -0.987 61.315 62.300 0.004 0.000 1.029 75 V CB 1.923 33.754 31.823 0.014 0.000 1.057 75 V HN 0.928 nan 8.190 nan 0.000 0.436 76 M N 3.829 123.429 119.600 -0.001 0.000 2.134 76 M HA 0.663 5.143 4.480 -0.000 0.000 0.310 76 M C -0.218 175.976 176.300 -0.176 0.000 0.966 76 M CA -0.109 55.136 55.300 -0.092 0.000 0.922 76 M CB 1.461 34.016 32.600 -0.074 0.000 1.537 76 M HN 1.198 nan 8.290 nan 0.000 0.424 77 T N 2.000 116.403 114.554 -0.252 0.000 2.845 77 T HA 0.718 5.068 4.350 -0.000 0.000 0.288 77 T C -0.828 173.637 174.700 -0.392 0.000 0.980 77 T CA -0.285 61.705 62.100 -0.183 0.000 1.071 77 T CB 0.259 69.088 68.868 -0.066 0.000 0.941 77 T HN 0.438 nan 8.240 nan 0.000 0.487 78 F N 1.300 121.299 119.950 0.083 0.000 2.536 78 F HA 0.613 5.139 4.527 -0.000 0.000 0.322 78 F C 0.669 176.564 175.800 0.158 0.000 1.144 78 F CA -0.786 57.311 58.000 0.161 0.000 0.924 78 F CB 2.208 41.353 39.000 0.243 0.000 1.181 78 F HN 1.012 nan 8.300 nan 0.000 0.438 79 G N 2.746 111.723 108.800 0.295 0.000 2.389 79 G HA2 0.648 4.608 3.960 -0.000 0.000 0.328 79 G HA3 0.648 4.608 3.960 -0.000 0.000 0.328 79 G C -1.180 173.755 174.900 0.059 0.000 1.133 79 G CA -0.591 44.639 45.100 0.217 0.000 0.891 79 G HN 0.439 nan 8.290 nan 0.000 0.485 80 I N 1.305 121.887 120.570 0.021 0.000 2.306 80 I HA 0.228 4.397 4.170 -0.000 0.000 0.288 80 I C 0.782 176.807 176.117 -0.154 0.000 1.036 80 I CA -0.060 61.161 61.300 -0.132 0.000 1.221 80 I CB 1.503 39.420 38.000 -0.138 0.000 1.385 80 I HN 0.318 nan 8.210 nan 0.000 0.472 81 S N 4.821 120.392 115.700 -0.216 0.000 2.565 81 S HA 0.234 4.704 4.470 -0.000 0.000 0.276 81 S C 0.653 175.100 174.600 -0.254 0.000 1.326 81 S CA -0.171 57.986 58.200 -0.071 0.000 1.045 81 S CB 0.197 63.407 63.200 0.018 0.000 0.918 81 S HN 0.576 nan 8.310 nan 0.000 0.505 82 H N 3.343 122.482 119.070 0.114 0.000 2.581 82 H HA 0.194 4.750 4.556 -0.000 0.000 0.275 82 H C -0.448 174.716 175.328 -0.273 0.000 1.126 82 H CA 0.090 56.113 56.048 -0.043 0.000 1.097 82 H CB 0.236 29.975 29.762 -0.040 0.000 1.626 82 H HN 0.659 nan 8.280 nan 0.000 0.565 83 H N 0.157 119.280 119.070 0.088 0.000 2.790 83 H HA 0.101 4.657 4.556 -0.000 0.000 0.232 83 H C 0.413 175.767 175.328 0.043 0.000 1.313 83 H CA -0.291 55.791 56.048 0.057 0.000 1.011 83 H CB 0.474 30.263 29.762 0.044 0.000 2.105 83 H HN 0.152 nan 8.280 nan 0.000 0.580 84 T N -0.993 113.600 114.554 0.066 0.000 2.898 84 T HA 0.398 4.748 4.350 -0.000 0.000 0.301 84 T C 0.336 175.050 174.700 0.024 0.000 1.049 84 T CA -0.468 61.661 62.100 0.048 0.000 1.095 84 T CB 1.833 70.689 68.868 -0.020 0.000 0.976 84 T HN 0.438 nan 8.240 nan 0.000 0.539 85 D N 0.159 120.572 120.400 0.021 0.000 3.103 85 D HA 0.232 4.872 4.640 -0.000 0.000 0.337 85 D C 0.682 177.009 176.300 0.044 0.000 1.356 85 D CA -0.640 53.371 54.000 0.019 0.000 0.951 85 D CB 0.176 40.977 40.800 0.001 0.000 1.438 85 D HN 0.377 nan 8.370 nan 0.000 0.562 86 E N -0.515 119.729 120.200 0.074 0.000 2.106 86 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 86 E C 1.614 178.338 176.600 0.206 0.000 0.984 86 E CA 2.256 58.749 56.400 0.154 0.000 0.806 86 E CB -0.247 29.520 29.700 0.113 0.000 0.750 86 E HN 0.698 nan 8.360 nan 0.000 0.458 87 T N -4.014 110.609 114.554 0.115 0.000 3.054 87 T HA 0.331 4.681 4.350 -0.000 0.000 0.255 87 T C 1.283 176.004 174.700 0.035 0.000 1.035 87 T CA 0.560 62.726 62.100 0.109 0.000 0.941 87 T CB 0.621 69.606 68.868 0.196 0.000 1.026 87 T HN 0.179 nan 8.240 nan 0.000 0.533 88 G N 2.058 110.875 108.800 0.028 0.000 2.198 88 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 88 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 88 G C 0.955 175.736 174.900 -0.200 0.000 1.042 88 G CA 0.751 45.936 45.100 0.141 0.000 0.791 88 G HN 1.131 nan 8.290 nan 0.000 0.502 89 S N -0.868 114.400 115.700 -0.720 0.000 2.469 89 S HA -0.108 4.362 4.470 -0.000 0.000 0.238 89 S C 1.670 175.609 174.600 -1.101 0.000 0.998 89 S CA 1.577 58.739 58.200 -1.729 0.000 0.957 89 S CB -0.010 62.470 63.200 -1.200 0.000 0.764 89 S HN 0.533 nan 8.310 nan 0.000 0.514 90 D N 2.425 122.510 120.400 -0.525 0.000 2.144 90 D HA -0.016 4.624 4.640 -0.000 0.000 0.199 90 D C 2.020 178.036 176.300 -0.475 0.000 0.984 90 D CA 1.326 55.099 54.000 -0.378 0.000 0.834 90 D CB -0.609 40.105 40.800 -0.143 0.000 0.955 90 D HN 0.473 nan 8.370 nan 0.000 0.465 91 A N 0.154 122.633 122.820 -0.568 0.000 1.978 91 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 91 A C 1.745 179.292 177.584 -0.062 0.000 1.170 91 A CA 1.630 53.377 52.037 -0.483 0.000 0.636 91 A CB -1.155 17.642 19.000 -0.338 0.000 0.810 91 A HN 0.645 nan 8.150 nan 0.000 0.448 92 W N -0.835 120.441 121.300 -0.039 0.000 3.239 92 W HA 0.464 5.124 4.660 -0.000 0.000 0.368 92 W C 0.373 176.870 176.519 -0.037 0.000 1.154 92 W CA -0.690 56.644 57.345 -0.018 0.000 1.860 92 W CB -0.116 29.368 29.460 0.040 0.000 1.094 92 W HN 0.054 nan 8.180 nan 0.000 0.643 93 R N 2.491 122.921 120.500 -0.117 0.000 2.316 93 R HA 0.026 4.365 4.340 -0.000 0.000 0.314 93 R C 1.114 177.390 176.300 -0.039 0.000 1.069 93 R CA 0.072 56.109 56.100 -0.105 0.000 0.959 93 R CB 0.624 30.803 30.300 -0.202 0.000 0.987 93 R HN 0.334 nan 8.270 nan 0.000 0.446 94 E N 2.121 122.323 120.200 0.004 0.000 2.253 94 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 94 E C 0.160 176.746 176.600 -0.024 0.000 1.014 94 E CA 1.311 57.714 56.400 0.004 0.000 0.823 94 E CB 0.110 29.820 29.700 0.017 0.000 0.736 94 E HN 0.574 nan 8.360 nan 0.000 0.478 95 D N -0.541 119.831 120.400 -0.047 0.000 2.650 95 D HA 0.151 4.791 4.640 -0.000 0.000 0.265 95 D C 0.082 176.328 176.300 -0.090 0.000 1.339 95 D CA -0.046 53.919 54.000 -0.057 0.000 0.816 95 D CB 0.289 41.059 40.800 -0.049 0.000 1.091 95 D HN 0.087 nan 8.370 nan 0.000 0.483 96 G N 0.231 108.963 108.800 -0.114 0.000 2.651 96 G HA2 0.137 4.097 3.960 -0.000 0.000 0.260 96 G HA3 0.137 4.097 3.960 -0.000 0.000 0.260 96 G C 1.061 175.892 174.900 -0.115 0.000 1.216 96 G CA -0.512 44.494 45.100 -0.156 0.000 0.913 96 G HN 0.221 nan 8.290 nan 0.000 0.535 97 L N 0.755 121.924 121.223 -0.090 0.000 2.043 97 L HA -0.138 4.201 4.340 -0.000 0.000 0.212 97 L C 2.912 179.778 176.870 -0.006 0.000 1.075 97 L CA 1.614 56.458 54.840 0.007 0.000 0.752 97 L CB -0.569 41.585 42.059 0.158 0.000 0.891 97 L HN 0.278 nan 8.230 nan 0.000 0.432 98 V N -0.111 119.745 119.914 -0.097 0.000 2.255 98 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 98 V C 2.754 178.812 176.094 -0.060 0.000 1.051 98 V CA 1.912 64.162 62.300 -0.085 0.000 1.018 98 V CB -1.208 30.500 31.823 -0.192 0.000 0.641 98 V HN 0.639 nan 8.190 nan 0.000 0.445 99 A N -0.239 122.537 122.820 -0.072 0.000 1.969 99 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 99 A C 2.304 179.866 177.584 -0.037 0.000 1.169 99 A CA 1.553 53.556 52.037 -0.055 0.000 0.635 99 A CB -0.411 18.558 19.000 -0.053 0.000 0.810 99 A HN 0.576 nan 8.150 nan 0.000 0.445 100 R N -1.097 119.385 120.500 -0.030 0.000 2.119 100 R HA 0.117 4.457 4.340 -0.000 0.000 0.222 100 R C 2.100 178.399 176.300 -0.002 0.000 1.088 100 R CA 1.175 57.265 56.100 -0.016 0.000 0.984 100 R CB -0.363 29.927 30.300 -0.017 0.000 0.884 100 R HN 0.490 nan 8.270 nan 0.000 0.447 101 M N 0.422 120.027 119.600 0.007 0.000 2.117 101 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 101 M C 2.172 178.477 176.300 0.009 0.000 1.065 101 M CA 1.574 56.886 55.300 0.020 0.000 1.114 101 M CB -0.100 32.521 32.600 0.035 0.000 1.361 101 M HN 0.083 nan 8.290 nan 0.000 0.408 102 S N -0.177 115.520 115.700 -0.006 0.000 2.338 102 S HA -0.153 4.317 4.470 -0.000 0.000 0.218 102 S C 1.776 176.373 174.600 -0.005 0.000 1.032 102 S CA 1.365 59.559 58.200 -0.011 0.000 0.999 102 S CB -0.327 62.855 63.200 -0.030 0.000 0.905 102 S HN 0.355 nan 8.310 nan 0.000 0.439 103 R N 0.998 121.493 120.500 -0.009 0.000 2.112 103 R HA -0.109 4.231 4.340 -0.000 0.000 0.242 103 R C 2.088 178.391 176.300 0.006 0.000 1.137 103 R CA 1.834 57.932 56.100 -0.003 0.000 0.944 103 R CB -0.594 29.703 30.300 -0.006 0.000 0.857 103 R HN 0.397 nan 8.270 nan 0.000 0.435 104 I N -0.247 120.328 120.570 0.009 0.000 2.361 104 I HA -0.359 3.811 4.170 -0.000 0.000 0.251 104 I C 2.339 178.469 176.117 0.022 0.000 1.133 104 I CA 0.987 62.296 61.300 0.016 0.000 1.413 104 I CB -0.170 37.842 38.000 0.019 0.000 1.073 104 I HN 0.394 nan 8.210 nan 0.000 0.424 105 C N 0.453 119.766 119.300 0.021 0.000 2.489 105 C HA -0.076 4.384 4.460 -0.000 0.000 0.279 105 C C 2.778 177.781 174.990 0.023 0.000 1.266 105 C CA 0.484 59.517 59.018 0.025 0.000 1.707 105 C CB -0.686 27.069 27.740 0.025 0.000 2.059 105 C HN 0.383 nan 8.230 nan 0.000 0.481 106 K N 0.854 121.264 120.400 0.017 0.000 2.097 106 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 106 K C 1.982 178.592 176.600 0.017 0.000 1.050 106 K CA 1.376 57.673 56.287 0.017 0.000 0.938 106 K CB -0.596 31.912 32.500 0.012 0.000 0.718 106 K HN 0.638 nan 8.250 nan 0.000 0.442 107 Q N -0.137 119.673 119.800 0.017 0.000 2.079 107 Q HA -0.068 4.271 4.340 -0.000 0.000 0.200 107 Q C 1.987 177.999 176.000 0.019 0.000 0.974 107 Q CA 1.685 57.498 55.803 0.017 0.000 0.840 107 Q CB -0.101 28.646 28.738 0.015 0.000 0.898 107 Q HN 0.301 nan 8.270 nan 0.000 0.430 108 T N 0.100 114.668 114.554 0.023 0.000 2.737 108 T HA -0.036 4.314 4.350 -0.000 0.000 0.265 108 T C 0.743 175.458 174.700 0.025 0.000 1.038 108 T CA 0.812 62.928 62.100 0.026 0.000 1.144 108 T CB 0.153 69.041 68.868 0.033 0.000 0.866 108 T HN -0.027 nan 8.240 nan 0.000 0.434 109 V N 2.840 122.769 119.914 0.025 0.000 2.320 109 V HA 0.242 4.362 4.120 -0.000 0.000 0.268 109 V C -2.017 174.089 176.094 0.021 0.000 1.021 109 V CA -1.516 60.797 62.300 0.023 0.000 0.813 109 V CB 1.375 33.213 31.823 0.026 0.000 1.054 109 V HN 0.134 nan 8.190 nan 0.000 0.444 110 P HA -0.131 nan 4.420 nan 0.000 0.218 110 P C 1.277 178.587 177.300 0.017 0.000 1.146 110 P CA 1.111 64.222 63.100 0.017 0.000 0.813 110 P CB 0.476 32.185 31.700 0.015 0.000 0.778 111 E N -1.707 118.503 120.200 0.017 0.000 2.299 111 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 111 E C 0.809 177.422 176.600 0.021 0.000 0.998 111 E CA 0.136 56.546 56.400 0.017 0.000 0.851 111 E CB -0.796 28.913 29.700 0.015 0.000 0.795 111 E HN 0.159 nan 8.360 nan 0.000 0.492 112 M N 1.433 121.047 119.600 0.023 0.000 2.284 112 M HA 0.006 4.486 4.480 -0.000 0.000 0.351 112 M C -0.670 175.652 176.300 0.037 0.000 1.443 112 M CA 0.025 55.341 55.300 0.026 0.000 1.031 112 M CB 0.209 32.824 32.600 0.026 0.000 1.893 112 M HN -0.196 nan 8.290 nan 0.000 0.456 113 I N 7.130 127.728 120.570 0.046 0.000 2.352 113 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 113 I C -0.567 175.601 176.117 0.084 0.000 1.036 113 I CA -0.287 61.063 61.300 0.082 0.000 1.336 113 I CB 0.149 38.220 38.000 0.118 0.000 1.407 113 I HN 0.376 nan 8.210 nan 0.000 0.497 114 V N 7.756 127.724 119.914 0.090 0.000 2.347 114 V HA 0.416 4.536 4.120 -0.000 0.000 0.280 114 V C 0.360 176.523 176.094 0.114 0.000 1.021 114 V CA -0.587 61.755 62.300 0.071 0.000 0.847 114 V CB 1.387 33.231 31.823 0.034 0.000 0.990 114 V HN 0.582 nan 8.190 nan 0.000 0.444 115 M N 3.616 123.270 119.600 0.091 0.000 2.180 115 M HA 0.405 4.885 4.480 -0.000 0.000 0.350 115 M C -0.002 176.296 176.300 -0.003 0.000 1.125 115 M CA -0.051 55.311 55.300 0.103 0.000 1.031 115 M CB 1.835 34.459 32.600 0.039 0.000 1.623 115 M HN 0.607 nan 8.290 nan 0.000 0.451 116 S N 2.315 118.011 115.700 -0.007 0.000 2.438 116 S HA 0.176 4.645 4.470 -0.000 0.000 0.316 116 S C -0.701 173.829 174.600 -0.117 0.000 1.084 116 S CA -0.758 57.395 58.200 -0.077 0.000 1.107 116 S CB 0.530 63.697 63.200 -0.055 0.000 0.981 116 S HN 0.713 nan 8.310 nan 0.000 0.466 117 D N 3.337 123.582 120.400 -0.259 0.000 2.488 117 D HA 0.093 4.732 4.640 -0.000 0.000 0.238 117 D C -0.416 175.797 176.300 -0.145 0.000 1.138 117 D CA 0.805 54.648 54.000 -0.262 0.000 0.873 117 D CB 0.654 41.097 40.800 -0.595 0.000 1.183 117 D HN 0.404 nan 8.370 nan 0.000 0.458 118 T N 4.195 118.674 114.554 -0.125 0.000 3.060 118 T HA 0.417 4.767 4.350 -0.000 0.000 0.367 118 T C -0.663 173.877 174.700 -0.267 0.000 1.229 118 T CA -0.565 61.436 62.100 -0.164 0.000 1.104 118 T CB 0.166 68.978 68.868 -0.094 0.000 1.083 118 T HN 0.452 nan 8.240 nan 0.000 0.524 119 C N 1.615 120.682 119.300 -0.389 0.000 3.258 119 C HA 0.696 5.156 4.460 -0.000 0.000 0.376 119 C C -0.733 173.721 174.990 -0.893 0.000 1.869 119 C CA -0.569 58.142 59.018 -0.513 0.000 1.189 119 C CB 0.730 28.354 27.740 -0.194 0.000 2.230 119 C HN 0.801 nan 8.230 nan 0.000 0.432 120 F N 0.453 120.530 119.950 0.210 0.000 2.915 120 F HA 0.187 4.714 4.527 -0.000 0.000 0.347 120 F C 2.017 177.906 175.800 0.148 0.000 1.104 120 F CA 0.198 58.359 58.000 0.268 0.000 1.126 120 F CB -0.576 38.560 39.000 0.226 0.000 1.145 120 F HN 0.749 nan 8.300 nan 0.000 0.541 121 C N -0.576 118.836 119.300 0.187 0.000 2.432 121 C HA -0.049 4.411 4.460 -0.000 0.000 0.282 121 C C 1.959 176.920 174.990 -0.047 0.000 1.388 121 C CA 0.747 59.819 59.018 0.091 0.000 1.777 121 C CB -1.158 26.649 27.740 0.111 0.000 1.882 121 C HN 0.468 nan 8.230 nan 0.000 0.520 122 E N -0.996 119.106 120.200 -0.164 0.000 2.478 122 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 122 E C 0.722 176.872 176.600 -0.750 0.000 1.045 122 E CA 0.613 56.734 56.400 -0.465 0.000 0.868 122 E CB 0.081 29.428 29.700 -0.588 0.000 0.885 122 E HN 0.901 nan 8.360 nan 0.000 0.505 123 Y N -0.729 119.594 120.300 0.038 0.000 2.471 123 Y HA 0.116 4.666 4.550 -0.000 0.000 0.249 123 Y C 0.698 176.598 175.900 -0.000 0.000 1.116 123 Y CA -0.310 57.811 58.100 0.036 0.000 1.240 123 Y CB 0.605 39.124 38.460 0.098 0.000 1.251 123 Y HN -0.127 nan 8.280 nan 0.000 0.527 124 T N -1.886 112.684 114.554 0.026 0.000 2.875 124 T HA 0.249 4.599 4.350 -0.000 0.000 0.284 124 T C 1.270 175.828 174.700 -0.237 0.000 0.995 124 T CA -0.034 61.965 62.100 -0.168 0.000 1.060 124 T CB 1.874 70.433 68.868 -0.515 0.000 0.967 124 T HN 0.214 nan 8.240 nan 0.000 0.476 125 S N 1.864 117.466 115.700 -0.164 0.000 2.382 125 S HA -0.242 4.228 4.470 -0.000 0.000 0.228 125 S C 1.706 176.270 174.600 -0.058 0.000 1.027 125 S CA 1.456 59.614 58.200 -0.069 0.000 0.991 125 S CB -1.095 62.118 63.200 0.022 0.000 0.823 125 S HN 1.039 nan 8.310 nan 0.000 0.469 126 H N 0.194 119.301 119.070 0.062 0.000 2.547 126 H HA 0.483 5.039 4.556 -0.000 0.000 0.272 126 H C 1.686 177.041 175.328 0.045 0.000 0.989 126 H CA 0.321 56.417 56.048 0.080 0.000 1.214 126 H CB -0.736 29.112 29.762 0.144 0.000 1.389 126 H HN 0.494 nan 8.280 nan 0.000 0.577 127 G N -0.170 108.516 108.800 -0.190 0.000 2.179 127 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 127 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 127 G C -0.007 174.875 174.900 -0.030 0.000 0.977 127 G CA 0.313 45.346 45.100 -0.113 0.000 0.641 127 G HN 0.603 nan 8.290 nan 0.000 0.533 128 H N -0.494 118.691 119.070 0.191 0.000 2.551 128 H HA 0.297 4.853 4.556 -0.000 0.000 0.358 128 H C 1.176 176.651 175.328 0.245 0.000 1.151 128 H CA 0.383 56.623 56.048 0.321 0.000 1.374 128 H CB 0.986 31.018 29.762 0.450 0.000 1.473 128 H HN 0.187 nan 8.280 nan 0.000 0.574 129 C N 3.132 122.662 119.300 0.384 0.000 2.420 129 C HA 0.308 4.768 4.460 -0.000 0.000 0.373 129 C C 1.413 176.557 174.990 0.257 0.000 1.356 129 C CA 0.541 59.716 59.018 0.261 0.000 1.531 129 C CB -1.954 25.933 27.740 0.246 0.000 1.613 129 C HN 0.844 nan 8.230 nan 0.000 0.597 130 G N -1.026 107.961 108.800 0.312 0.000 2.344 130 G HA2 0.335 4.295 3.960 -0.000 0.000 0.282 130 G HA3 0.335 4.295 3.960 -0.000 0.000 0.282 130 G C -1.223 173.758 174.900 0.135 0.000 1.281 130 G CA -0.569 44.650 45.100 0.198 0.000 0.877 130 G HN -0.061 nan 8.290 nan 0.000 0.494 131 V N 0.847 120.746 119.914 -0.024 0.000 2.521 131 V HA 0.397 4.517 4.120 -0.000 0.000 0.286 131 V C 0.407 176.449 176.094 -0.088 0.000 1.034 131 V CA -0.110 62.169 62.300 -0.034 0.000 1.045 131 V CB 0.874 32.645 31.823 -0.086 0.000 0.974 131 V HN 0.568 nan 8.190 nan 0.000 0.480 132 L N 4.703 125.833 121.223 -0.155 0.000 2.379 132 L HA 0.749 5.089 4.340 -0.000 0.000 0.269 132 L C 0.318 177.097 176.870 -0.151 0.000 1.084 132 L CA 0.817 55.511 54.840 -0.244 0.000 0.802 132 L CB 0.937 42.735 42.059 -0.436 0.000 1.175 132 L HN 1.036 nan 8.230 nan 0.000 0.448 133 C N 0.901 120.121 119.300 -0.134 0.000 3.285 133 C HA 0.716 5.176 4.460 -0.000 0.000 0.320 133 C C 1.372 176.313 174.990 -0.083 0.000 1.411 133 C CA 0.084 59.048 59.018 -0.090 0.000 1.429 133 C CB 0.780 28.475 27.740 -0.075 0.000 1.812 133 C HN 0.853 nan 8.230 nan 0.000 0.454 134 E N -0.920 119.245 120.200 -0.058 0.000 2.160 134 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 134 E C 1.870 178.441 176.600 -0.049 0.000 0.991 134 E CA 3.683 60.055 56.400 -0.047 0.000 0.810 134 E CB -1.913 27.768 29.700 -0.032 0.000 0.742 134 E HN 2.174 nan 8.360 nan 0.000 0.466 135 H N -0.713 118.326 119.070 -0.053 0.000 2.289 135 H HA 0.330 4.886 4.556 -0.000 0.000 0.296 135 H C 1.893 177.185 175.328 -0.061 0.000 1.091 135 H CA 2.554 58.572 56.048 -0.049 0.000 1.274 135 H CB -0.305 29.427 29.762 -0.050 0.000 1.364 135 H HN 1.302 nan 8.280 nan 0.000 0.490 136 G N -2.372 106.369 108.800 -0.097 0.000 2.291 136 G HA2 0.235 4.195 3.960 -0.000 0.000 0.249 136 G HA3 0.235 4.195 3.960 -0.000 0.000 0.249 136 G C -0.879 173.910 174.900 -0.185 0.000 1.340 136 G CA -0.153 44.864 45.100 -0.137 0.000 1.017 136 G HN 0.844 nan 8.290 nan 0.000 0.470 137 V N 1.694 121.467 119.914 -0.236 0.000 2.425 137 V HA 0.284 4.404 4.120 -0.000 0.000 0.276 137 V C 0.610 176.598 176.094 -0.178 0.000 1.017 137 V CA 0.786 62.930 62.300 -0.261 0.000 1.062 137 V CB 0.837 32.390 31.823 -0.451 0.000 0.997 137 V HN 0.688 nan 8.190 nan 0.000 0.476 138 D N 4.303 124.621 120.400 -0.137 0.000 2.346 138 D HA 0.024 4.664 4.640 -0.000 0.000 0.260 138 D C 1.175 177.420 176.300 -0.092 0.000 1.252 138 D CA 0.197 54.137 54.000 -0.099 0.000 0.895 138 D CB 0.467 41.216 40.800 -0.085 0.000 1.097 138 D HN 0.569 nan 8.370 nan 0.000 0.489 139 N N 2.962 121.618 118.700 -0.074 0.000 2.007 139 N HA -0.211 4.529 4.740 -0.000 0.000 0.197 139 N C 0.814 176.294 175.510 -0.050 0.000 1.050 139 N CA 1.714 54.729 53.050 -0.057 0.000 0.856 139 N CB 0.135 38.601 38.487 -0.034 0.000 1.050 139 N HN 0.444 nan 8.380 nan 0.000 0.423 140 D N -0.369 120.002 120.400 -0.047 0.000 2.219 140 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 140 D C 1.705 177.964 176.300 -0.068 0.000 0.970 140 D CA 0.961 54.932 54.000 -0.048 0.000 0.851 140 D CB -0.480 40.295 40.800 -0.041 0.000 0.943 140 D HN 0.445 nan 8.370 nan 0.000 0.488 141 A N 0.378 123.150 122.820 -0.080 0.000 1.898 141 A HA -0.134 4.185 4.320 -0.000 0.000 0.216 141 A C 2.317 179.817 177.584 -0.140 0.000 1.181 141 A CA 1.832 53.805 52.037 -0.107 0.000 0.620 141 A CB -0.811 18.130 19.000 -0.098 0.000 0.819 141 A HN 0.211 nan 8.150 nan 0.000 0.442 142 T N 0.654 115.142 114.554 -0.109 0.000 2.821 142 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 142 T C 1.793 176.477 174.700 -0.026 0.000 1.046 142 T CA 1.297 63.346 62.100 -0.084 0.000 1.139 142 T CB -0.372 68.484 68.868 -0.019 0.000 0.871 142 T HN 0.354 nan 8.240 nan 0.000 0.454 143 L N 0.680 121.884 121.223 -0.032 0.000 2.079 143 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 143 L C 2.804 179.641 176.870 -0.055 0.000 1.081 143 L CA 1.465 56.295 54.840 -0.017 0.000 0.752 143 L CB -0.533 41.512 42.059 -0.023 0.000 0.896 143 L HN 0.340 nan 8.230 nan 0.000 0.433 144 E N 0.276 120.409 120.200 -0.111 0.000 2.077 144 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 144 E C 1.912 178.359 176.600 -0.255 0.000 0.989 144 E CA 1.234 57.535 56.400 -0.165 0.000 0.800 144 E CB 0.146 29.732 29.700 -0.191 0.000 0.746 144 E HN 0.454 nan 8.360 nan 0.000 0.452 145 N N 0.334 118.826 118.700 -0.346 0.000 2.244 145 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 145 N C 1.894 177.415 175.510 0.019 0.000 1.016 145 N CA 0.673 53.395 53.050 -0.547 0.000 0.866 145 N CB -0.156 37.813 38.487 -0.863 0.000 0.980 145 N HN 0.214 nan 8.380 nan 0.000 0.430 146 L N 0.263 121.593 121.223 0.178 0.000 2.093 146 L HA -0.038 4.301 4.340 -0.000 0.000 0.208 146 L C 2.405 179.315 176.870 0.066 0.000 1.085 146 L CA 1.177 56.141 54.840 0.207 0.000 0.755 146 L CB -0.725 41.418 42.059 0.139 0.000 0.904 146 L HN 0.191 nan 8.230 nan 0.000 0.435 147 G N -0.040 108.759 108.800 -0.003 0.000 2.421 147 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 147 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 147 G C 1.667 176.546 174.900 -0.035 0.000 1.171 147 G CA 0.686 45.771 45.100 -0.025 0.000 0.775 147 G HN 0.253 nan 8.290 nan 0.000 0.543 148 K N -0.045 120.295 120.400 -0.101 0.000 2.026 148 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 148 K C 2.584 179.212 176.600 0.047 0.000 1.048 148 K CA 1.467 57.693 56.287 -0.101 0.000 0.929 148 K CB -0.222 32.039 32.500 -0.398 0.000 0.713 148 K HN 0.451 nan 8.250 nan 0.000 0.439 149 Q N 0.497 120.375 119.800 0.131 0.000 2.124 149 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 149 Q C 1.987 178.002 176.000 0.025 0.000 0.977 149 Q CA 1.570 57.473 55.803 0.166 0.000 0.850 149 Q CB -0.151 28.703 28.738 0.192 0.000 0.901 149 Q HN 0.332 nan 8.270 nan 0.000 0.429 150 A N 0.160 122.978 122.820 -0.003 0.000 1.892 150 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 150 A C 2.203 179.712 177.584 -0.125 0.000 1.188 150 A CA 1.866 53.872 52.037 -0.053 0.000 0.631 150 A CB -0.857 18.127 19.000 -0.027 0.000 0.822 150 A HN 0.326 nan 8.150 nan 0.000 0.447 151 V N 0.358 120.220 119.914 -0.086 0.000 2.427 151 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 151 V C 2.690 178.661 176.094 -0.206 0.000 1.051 151 V CA 1.857 64.072 62.300 -0.140 0.000 1.048 151 V CB -1.118 30.736 31.823 0.051 0.000 0.666 151 V HN 0.583 nan 8.190 nan 0.000 0.456 152 V N -0.513 119.354 119.914 -0.078 0.000 2.358 152 V HA -0.085 4.034 4.120 -0.000 0.000 0.246 152 V C 2.544 178.559 176.094 -0.132 0.000 1.047 152 V CA 1.767 64.029 62.300 -0.063 0.000 1.035 152 V CB -1.432 30.400 31.823 0.015 0.000 0.658 152 V HN 0.373 nan 8.190 nan 0.000 0.452 153 A N 0.833 123.569 122.820 -0.140 0.000 1.902 153 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 153 A C 2.490 179.938 177.584 -0.226 0.000 1.181 153 A CA 2.341 54.292 52.037 -0.144 0.000 0.623 153 A CB -1.050 17.884 19.000 -0.109 0.000 0.818 153 A HN 0.902 nan 8.150 nan 0.000 0.443 154 A N -0.035 122.549 122.820 -0.392 0.000 1.877 154 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 154 A C 2.524 179.672 177.584 -0.727 0.000 1.186 154 A CA 2.137 53.787 52.037 -0.645 0.000 0.620 154 A CB -1.101 17.246 19.000 -1.090 0.000 0.822 154 A HN 1.088 nan 8.150 nan 0.000 0.443 155 A N -0.220 122.144 122.820 -0.760 0.000 1.933 155 A HA 0.161 4.481 4.320 -0.000 0.000 0.218 155 A C 2.350 179.891 177.584 -0.072 0.000 1.175 155 A CA 1.948 53.849 52.037 -0.227 0.000 0.628 155 A CB -0.878 18.123 19.000 0.003 0.000 0.814 155 A HN 1.144 nan 8.150 nan 0.000 0.444 156 A N -2.114 120.640 122.820 -0.110 0.000 2.209 156 A HA 0.374 4.694 4.320 -0.000 0.000 0.212 156 A C 1.816 179.375 177.584 -0.041 0.000 1.158 156 A CA 1.442 53.446 52.037 -0.055 0.000 0.742 156 A CB -0.784 18.181 19.000 -0.059 0.000 0.790 156 A HN 1.859 nan 8.150 nan 0.000 0.472 157 G N -2.494 106.270 108.800 -0.060 0.000 2.211 157 G HA2 0.164 4.124 3.960 -0.000 0.000 0.201 157 G HA3 0.164 4.124 3.960 -0.000 0.000 0.201 157 G C 0.440 175.317 174.900 -0.039 0.000 0.997 157 G CA 0.058 45.140 45.100 -0.030 0.000 0.652 157 G HN 1.551 nan 8.290 nan 0.000 0.500 158 A N 0.558 123.339 122.820 -0.066 0.000 2.540 158 A HA 0.466 4.786 4.320 -0.000 0.000 0.239 158 A C 1.211 178.769 177.584 -0.043 0.000 1.061 158 A CA 1.124 53.136 52.037 -0.041 0.000 0.758 158 A CB 0.233 19.200 19.000 -0.054 0.000 0.991 158 A HN 0.254 nan 8.150 nan 0.000 0.502 159 D N 0.765 121.166 120.400 0.002 0.000 2.183 159 D HA 0.091 4.731 4.640 -0.000 0.000 0.205 159 D C -0.414 175.776 176.300 -0.183 0.000 0.962 159 D CA 1.379 55.344 54.000 -0.059 0.000 0.849 159 D CB 0.126 40.939 40.800 0.021 0.000 0.978 159 D HN 0.521 nan 8.370 nan 0.000 0.488 160 F N 0.496 120.433 119.950 -0.022 0.000 2.551 160 F HA 0.339 4.866 4.527 -0.000 0.000 0.316 160 F C -0.091 175.689 175.800 -0.033 0.000 1.089 160 F CA -1.024 56.966 58.000 -0.017 0.000 0.915 160 F CB 2.049 41.049 39.000 -0.001 0.000 1.186 160 F HN -0.311 nan 8.300 nan 0.000 0.456 161 I N 3.010 123.671 120.570 0.151 0.000 2.330 161 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 161 I C -0.036 176.155 176.117 0.123 0.000 1.001 161 I CA -0.781 60.563 61.300 0.074 0.000 1.193 161 I CB 0.828 38.837 38.000 0.015 0.000 1.345 161 I HN 0.628 nan 8.210 nan 0.000 0.461 162 A N 9.937 132.817 122.820 0.101 0.000 2.654 162 A HA 0.583 4.902 4.320 -0.000 0.000 0.345 162 A C -2.372 175.320 177.584 0.180 0.000 1.368 162 A CA -1.352 50.777 52.037 0.152 0.000 0.895 162 A CB -0.095 18.981 19.000 0.127 0.000 1.143 162 A HN 0.404 nan 8.150 nan 0.000 0.490 163 P HA 0.049 nan 4.420 nan 0.000 0.269 163 P C 0.442 177.737 177.300 -0.008 0.000 1.252 163 P CA 0.356 63.479 63.100 0.038 0.000 0.780 163 P CB 1.036 32.760 31.700 0.039 0.000 0.829 164 S N 1.930 117.447 115.700 -0.305 0.000 2.601 164 S HA 0.300 4.770 4.470 -0.000 0.000 0.244 164 S C 1.468 175.875 174.600 -0.322 0.000 1.001 164 S CA 0.025 57.802 58.200 -0.705 0.000 0.984 164 S CB -0.122 62.157 63.200 -1.536 0.000 0.842 164 S HN 0.362 nan 8.310 nan 0.000 0.474 165 A N 1.352 124.096 122.820 -0.126 0.000 2.119 165 A HA 0.635 4.955 4.320 -0.000 0.000 0.216 165 A C 1.640 179.287 177.584 0.105 0.000 1.152 165 A CA 0.602 52.643 52.037 0.006 0.000 0.708 165 A CB -1.053 17.970 19.000 0.038 0.000 0.805 165 A HN 1.815 nan 8.150 nan 0.000 0.460 166 A N -1.920 120.938 122.820 0.064 0.000 2.846 166 A HA -0.133 4.187 4.320 -0.000 0.000 0.287 166 A C 0.243 177.896 177.584 0.114 0.000 1.469 166 A CA 1.172 53.274 52.037 0.109 0.000 0.757 166 A CB -2.143 16.967 19.000 0.184 0.000 1.033 166 A HN 0.331 nan 8.150 nan 0.000 0.516 167 M N 0.987 120.620 119.600 0.055 0.000 2.264 167 M HA 0.321 4.801 4.480 -0.000 0.000 0.352 167 M C -0.082 176.233 176.300 0.026 0.000 1.173 167 M CA -0.795 54.522 55.300 0.029 0.000 1.075 167 M CB 0.807 33.415 32.600 0.014 0.000 1.621 167 M HN 0.349 nan 8.290 nan 0.000 0.457 168 D N 1.801 122.213 120.400 0.020 0.000 2.417 168 D HA 0.337 4.977 4.640 -0.000 0.000 0.250 168 D C 1.250 177.556 176.300 0.010 0.000 1.166 168 D CA 0.953 54.962 54.000 0.014 0.000 0.881 168 D CB 0.639 41.446 40.800 0.011 0.000 1.164 168 D HN 0.926 nan 8.370 nan 0.000 0.467 169 G N 2.606 111.412 108.800 0.011 0.000 2.148 169 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.254 169 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.254 169 G C 1.043 175.951 174.900 0.013 0.000 0.981 169 G CA 0.845 45.950 45.100 0.010 0.000 0.670 169 G HN 0.642 nan 8.290 nan 0.000 0.528 170 Q N -0.427 119.384 119.800 0.019 0.000 2.084 170 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 170 Q C 2.398 178.414 176.000 0.027 0.000 0.978 170 Q CA 1.984 57.802 55.803 0.024 0.000 0.844 170 Q CB -0.493 28.264 28.738 0.031 0.000 0.898 170 Q HN 0.584 nan 8.270 nan 0.000 0.426 171 V N 1.805 121.737 119.914 0.030 0.000 2.295 171 V HA -0.323 3.796 4.120 -0.000 0.000 0.246 171 V C 2.662 178.772 176.094 0.026 0.000 1.049 171 V CA 2.352 64.672 62.300 0.034 0.000 1.024 171 V CB -0.965 30.880 31.823 0.038 0.000 0.648 171 V HN 0.531 nan 8.190 nan 0.000 0.447 172 Q N 0.142 119.953 119.800 0.019 0.000 2.084 172 Q HA -0.221 4.118 4.340 -0.000 0.000 0.202 172 Q C 2.226 178.232 176.000 0.011 0.000 0.978 172 Q CA 2.140 57.952 55.803 0.014 0.000 0.844 172 Q CB -0.334 28.410 28.738 0.010 0.000 0.898 172 Q HN 0.602 nan 8.270 nan 0.000 0.426 173 A N 0.966 123.792 122.820 0.009 0.000 1.883 173 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 173 A C 2.036 179.624 177.584 0.007 0.000 1.186 173 A CA 1.605 53.644 52.037 0.003 0.000 0.624 173 A CB -0.724 18.276 19.000 -0.000 0.000 0.822 173 A HN 0.520 nan 8.150 nan 0.000 0.444 174 I N -1.415 119.164 120.570 0.015 0.000 2.353 174 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 174 I C 2.664 178.795 176.117 0.023 0.000 1.119 174 I CA 1.401 62.711 61.300 0.018 0.000 1.417 174 I CB -0.220 37.793 38.000 0.022 0.000 1.078 174 I HN 0.275 nan 8.210 nan 0.000 0.421 175 R N 1.297 121.811 120.500 0.024 0.000 2.070 175 R HA -0.180 4.160 4.340 -0.000 0.000 0.233 175 R C 2.214 178.530 176.300 0.025 0.000 1.137 175 R CA 1.790 57.906 56.100 0.026 0.000 0.945 175 R CB -0.515 29.799 30.300 0.022 0.000 0.845 175 R HN 0.350 nan 8.270 nan 0.000 0.430 176 Q N -0.497 119.314 119.800 0.017 0.000 2.030 176 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 176 Q C 2.137 178.150 176.000 0.021 0.000 0.986 176 Q CA 2.023 57.834 55.803 0.014 0.000 0.843 176 Q CB -0.357 28.383 28.738 0.005 0.000 0.904 176 Q HN 0.471 nan 8.270 nan 0.000 0.420 177 A N 1.047 123.880 122.820 0.021 0.000 1.859 177 A HA -0.215 4.104 4.320 -0.000 0.000 0.217 177 A C 2.130 179.760 177.584 0.077 0.000 1.198 177 A CA 1.549 53.606 52.037 0.032 0.000 0.629 177 A CB -0.955 18.054 19.000 0.015 0.000 0.830 177 A HN 0.314 nan 8.150 nan 0.000 0.446 178 L N -0.627 120.651 121.223 0.091 0.000 2.042 178 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 178 L C 2.242 179.214 176.870 0.170 0.000 1.076 178 L CA 1.549 56.498 54.840 0.182 0.000 0.749 178 L CB -0.757 41.381 42.059 0.133 0.000 0.893 178 L HN 0.319 nan 8.230 nan 0.000 0.432 179 D N 0.239 120.688 120.400 0.082 0.000 2.084 179 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 179 D C 2.267 178.574 176.300 0.013 0.000 0.990 179 D CA 1.627 55.650 54.000 0.038 0.000 0.826 179 D CB -0.178 40.633 40.800 0.020 0.000 0.971 179 D HN 0.305 nan 8.370 nan 0.000 0.453 180 A N 0.793 123.625 122.820 0.020 0.000 1.940 180 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 180 A C 2.100 179.679 177.584 -0.008 0.000 1.176 180 A CA 2.045 54.084 52.037 0.003 0.000 0.631 180 A CB -0.590 18.416 19.000 0.009 0.000 0.814 180 A HN 0.234 nan 8.150 nan 0.000 0.446 181 A N -1.581 121.256 122.820 0.029 0.000 2.276 181 A HA 0.428 4.748 4.320 -0.000 0.000 0.212 181 A C 1.621 179.061 177.584 -0.241 0.000 1.230 181 A CA 1.041 53.083 52.037 0.008 0.000 0.844 181 A CB -1.205 17.931 19.000 0.227 0.000 0.860 181 A HN 1.933 nan 8.150 nan 0.000 0.486 182 G N -1.811 106.854 108.800 -0.226 0.000 2.147 182 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 182 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 182 G C -0.025 174.540 174.900 -0.559 0.000 1.005 182 G CA 0.344 45.221 45.100 -0.371 0.000 0.713 182 G HN 0.475 nan 8.290 nan 0.000 0.515 183 F N 0.742 120.680 119.950 -0.021 0.000 2.848 183 F HA 0.301 4.828 4.527 -0.000 0.000 0.321 183 F C 1.831 177.610 175.800 -0.034 0.000 1.281 183 F CA -0.249 57.734 58.000 -0.028 0.000 1.209 183 F CB 0.409 39.393 39.000 -0.027 0.000 1.152 183 F HN 0.291 nan 8.300 nan 0.000 0.521 184 K N -1.101 119.322 120.400 0.037 0.000 2.283 184 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 184 K C 0.373 176.984 176.600 0.018 0.000 1.048 184 K CA 1.541 57.842 56.287 0.023 0.000 0.948 184 K CB -0.010 32.483 32.500 -0.011 0.000 0.742 184 K HN 0.254 nan 8.250 nan 0.000 0.458 185 D N 1.217 121.631 120.400 0.024 0.000 2.348 185 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 185 D C 0.062 176.346 176.300 -0.026 0.000 0.998 185 D CA 0.421 54.418 54.000 -0.004 0.000 0.873 185 D CB 0.167 40.964 40.800 -0.005 0.000 0.925 185 D HN 0.107 nan 8.370 nan 0.000 0.524 186 T N 1.535 116.101 114.554 0.020 0.000 2.901 186 T HA 0.384 4.734 4.350 -0.000 0.000 0.301 186 T C 0.320 174.947 174.700 -0.122 0.000 1.012 186 T CA -0.308 61.761 62.100 -0.051 0.000 1.135 186 T CB 1.513 70.376 68.868 -0.007 0.000 0.936 186 T HN 0.036 nan 8.240 nan 0.000 0.539 187 A N 3.397 126.045 122.820 -0.288 0.000 2.269 187 A HA 0.780 5.100 4.320 -0.000 0.000 0.319 187 A C -0.239 177.280 177.584 -0.108 0.000 1.110 187 A CA -0.759 51.086 52.037 -0.321 0.000 0.847 187 A CB 0.458 18.971 19.000 -0.811 0.000 1.161 187 A HN 0.839 nan 8.150 nan 0.000 0.497 188 I N 0.908 121.523 120.570 0.074 0.000 2.406 188 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 188 I C -0.516 175.808 176.117 0.344 0.000 0.999 188 I CA -0.343 61.070 61.300 0.189 0.000 1.124 188 I CB 1.977 40.040 38.000 0.104 0.000 1.289 188 I HN 0.688 nan 8.210 nan 0.000 0.441 189 M N 7.079 126.889 119.600 0.351 0.000 2.060 189 M HA 0.339 4.819 4.480 -0.000 0.000 0.342 189 M C -0.639 175.706 176.300 0.074 0.000 1.031 189 M CA 0.068 55.463 55.300 0.158 0.000 0.981 189 M CB 1.158 33.710 32.600 -0.080 0.000 1.376 189 M HN 0.439 nan 8.290 nan 0.000 0.397 190 S N 3.757 119.500 115.700 0.071 0.000 2.513 190 S HA 0.378 4.848 4.470 -0.000 0.000 0.276 190 S C -0.799 173.835 174.600 0.056 0.000 1.254 190 S CA -0.347 57.905 58.200 0.088 0.000 1.053 190 S CB 0.286 63.533 63.200 0.078 0.000 0.958 190 S HN 0.596 nan 8.310 nan 0.000 0.491 191 Y N 4.104 124.379 120.300 -0.042 0.000 2.623 191 Y HA 0.110 4.660 4.550 -0.000 0.000 0.341 191 Y C 1.960 177.823 175.900 -0.062 0.000 1.292 191 Y CA -0.203 57.856 58.100 -0.068 0.000 1.840 191 Y CB -0.544 37.847 38.460 -0.114 0.000 1.865 191 Y HN 0.841 nan 8.280 nan 0.000 0.440 192 S N -1.312 114.426 115.700 0.062 0.000 2.368 192 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 192 S C 0.872 175.446 174.600 -0.043 0.000 1.030 192 S CA 1.004 59.216 58.200 0.019 0.000 0.999 192 S CB -0.200 63.010 63.200 0.016 0.000 0.844 192 S HN 0.393 nan 8.310 nan 0.000 0.459 193 T N 2.445 116.951 114.554 -0.080 0.000 2.947 193 T HA 0.439 4.789 4.350 -0.000 0.000 0.337 193 T C -0.735 173.785 174.700 -0.300 0.000 1.139 193 T CA -0.472 61.477 62.100 -0.252 0.000 0.992 193 T CB 0.851 69.591 68.868 -0.213 0.000 1.043 193 T HN 0.224 nan 8.240 nan 0.000 0.498 194 K N 3.758 123.969 120.400 -0.315 0.000 2.449 194 K HA 0.433 4.753 4.320 -0.000 0.000 0.257 194 K C -0.944 175.504 176.600 -0.253 0.000 0.989 194 K CA -0.615 55.568 56.287 -0.173 0.000 0.916 194 K CB 0.601 33.064 32.500 -0.062 0.000 1.136 194 K HN 0.340 nan 8.250 nan 0.000 0.439 195 F N 1.258 121.145 119.950 -0.104 0.000 2.382 195 F HA 0.237 4.764 4.527 -0.000 0.000 0.331 195 F C 1.180 176.929 175.800 -0.085 0.000 1.121 195 F CA -0.575 57.338 58.000 -0.145 0.000 1.183 195 F CB 0.994 39.790 39.000 -0.340 0.000 1.207 195 F HN 0.493 nan 8.300 nan 0.000 0.555 196 A N 2.493 125.371 122.820 0.097 0.000 3.063 196 A HA 0.295 4.615 4.320 -0.000 0.000 0.263 196 A C 0.457 177.974 177.584 -0.112 0.000 1.736 196 A CA -0.073 51.960 52.037 -0.006 0.000 1.408 196 A CB -0.953 18.022 19.000 -0.041 0.000 1.108 196 A HN 0.599 nan 8.150 nan 0.000 0.621 197 S N 0.384 115.895 115.700 -0.316 0.000 2.617 197 S HA 0.333 4.803 4.470 -0.000 0.000 0.269 197 S C 1.418 175.644 174.600 -0.622 0.000 1.292 197 S CA 0.114 57.908 58.200 -0.677 0.000 1.010 197 S CB 0.687 63.202 63.200 -1.143 0.000 0.944 197 S HN 1.054 nan 8.310 nan 0.000 0.536 198 S N 2.338 117.753 115.700 -0.474 0.000 2.577 198 S HA 0.238 4.708 4.470 -0.000 0.000 0.219 198 S C 0.313 174.981 174.600 0.114 0.000 0.962 198 S CA -0.287 57.834 58.200 -0.131 0.000 0.921 198 S CB -0.327 62.877 63.200 0.006 0.000 0.789 198 S HN 0.612 nan 8.310 nan 0.000 0.497 199 F N 0.851 120.631 119.950 -0.283 0.000 2.660 199 F HA 0.419 4.946 4.527 -0.000 0.000 0.302 199 F C 0.331 176.176 175.800 0.075 0.000 1.103 199 F CA -1.677 56.270 58.000 -0.089 0.000 1.340 199 F CB -1.037 37.951 39.000 -0.020 0.000 1.048 199 F HN 0.241 nan 8.300 nan 0.000 0.551 200 Y N -0.711 119.721 120.300 0.220 0.000 2.457 200 Y HA 0.366 4.916 4.550 -0.000 0.000 0.263 200 Y C 2.216 178.216 175.900 0.167 0.000 1.164 200 Y CA -0.577 57.621 58.100 0.163 0.000 1.274 200 Y CB -1.093 37.410 38.460 0.071 0.000 1.097 200 Y HN 0.072 nan 8.280 nan 0.000 0.523 201 G N 2.163 111.115 108.800 0.254 0.000 2.586 201 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 201 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 201 G C -0.389 174.579 174.900 0.112 0.000 1.216 201 G CA 1.045 46.236 45.100 0.151 0.000 0.786 201 G HN 0.261 nan 8.290 nan 0.000 0.583 202 P HA -0.186 nan 4.420 nan 0.000 0.216 202 P C 1.667 178.931 177.300 -0.061 0.000 1.157 202 P CA 1.165 64.288 63.100 0.038 0.000 0.880 202 P CB -0.187 31.566 31.700 0.089 0.000 0.791 203 F N 0.617 120.516 119.950 -0.085 0.000 2.095 203 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 203 F C 2.236 177.925 175.800 -0.186 0.000 1.104 203 F CA 1.608 59.523 58.000 -0.142 0.000 1.232 203 F CB -0.534 38.424 39.000 -0.070 0.000 0.987 203 F HN -0.276 nan 8.300 nan 0.000 0.475 204 R N 0.093 120.539 120.500 -0.090 0.000 2.105 204 R HA -0.209 4.130 4.340 -0.000 0.000 0.239 204 R C 2.327 178.432 176.300 -0.326 0.000 1.135 204 R CA 1.719 57.702 56.100 -0.196 0.000 0.967 204 R CB -0.582 29.723 30.300 0.009 0.000 0.861 204 R HN 0.500 nan 8.270 nan 0.000 0.442 205 E N 0.536 120.570 120.200 -0.276 0.000 2.017 205 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 205 E C 1.975 178.309 176.600 -0.443 0.000 0.997 205 E CA 1.190 57.424 56.400 -0.277 0.000 0.804 205 E CB -0.068 29.517 29.700 -0.192 0.000 0.757 205 E HN 0.351 nan 8.360 nan 0.000 0.448 206 A N 0.811 123.236 122.820 -0.657 0.000 1.940 206 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 206 A C 2.161 179.099 177.584 -1.077 0.000 1.176 206 A CA 1.905 53.313 52.037 -1.049 0.000 0.631 206 A CB -0.451 17.493 19.000 -1.760 0.000 0.814 206 A HN 0.380 nan 8.150 nan 0.000 0.446 207 A N -2.062 120.162 122.820 -0.994 0.000 2.348 207 A HA 0.455 4.775 4.320 -0.000 0.000 0.224 207 A C 1.596 178.918 177.584 -0.437 0.000 1.227 207 A CA 1.012 52.643 52.037 -0.677 0.000 0.885 207 A CB -0.767 17.672 19.000 -0.935 0.000 0.933 207 A HN 1.885 nan 8.150 nan 0.000 0.506 208 G N 0.081 108.641 108.800 -0.402 0.000 2.221 208 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.265 208 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.265 208 G C 0.318 175.073 174.900 -0.242 0.000 1.041 208 G CA 0.603 45.530 45.100 -0.289 0.000 0.807 208 G HN 1.107 nan 8.290 nan 0.000 0.502 209 S N 0.026 115.590 115.700 -0.227 0.000 2.414 209 S HA 0.553 5.023 4.470 -0.000 0.000 0.290 209 S C 1.458 175.988 174.600 -0.117 0.000 1.160 209 S CA 0.639 58.749 58.200 -0.149 0.000 1.069 209 S CB 0.328 63.481 63.200 -0.078 0.000 1.012 209 S HN 1.664 nan 8.310 nan 0.000 0.510 210 A N 5.268 128.017 122.820 -0.118 0.000 2.190 210 A HA 0.198 4.518 4.320 -0.000 0.000 0.226 210 A C 0.390 177.930 177.584 -0.074 0.000 1.402 210 A CA -0.126 51.856 52.037 -0.092 0.000 1.288 210 A CB -0.742 18.204 19.000 -0.090 0.000 0.833 210 A HN 0.815 nan 8.150 nan 0.000 0.564 211 L N -1.078 120.094 121.223 -0.085 0.000 2.290 211 L HA 0.573 4.913 4.340 -0.000 0.000 0.284 211 L C 1.106 177.933 176.870 -0.072 0.000 1.078 211 L CA 0.661 55.431 54.840 -0.117 0.000 0.815 211 L CB 0.937 42.894 42.059 -0.170 0.000 1.162 211 L HN 0.257 nan 8.230 nan 0.000 0.435 212 K N 4.043 124.414 120.400 -0.049 0.000 2.202 212 K HA 0.412 4.732 4.320 -0.000 0.000 0.201 212 K C 0.956 177.559 176.600 0.006 0.000 1.051 212 K CA 0.777 57.060 56.287 -0.007 0.000 0.977 212 K CB -0.957 31.556 32.500 0.022 0.000 0.792 212 K HN 0.838 nan 8.250 nan 0.000 0.469 213 G N 1.074 109.885 108.800 0.017 0.000 3.137 213 G HA2 0.419 4.379 3.960 -0.000 0.000 0.163 213 G HA3 0.419 4.379 3.960 -0.000 0.000 0.163 213 G C -0.323 174.604 174.900 0.045 0.000 1.602 213 G CA 0.535 45.674 45.100 0.065 0.000 1.067 213 G HN 0.631 nan 8.290 nan 0.000 0.568 214 D N -3.121 117.342 120.400 0.105 0.000 2.566 214 D HA 0.472 5.112 4.640 -0.000 0.000 0.254 214 D C 0.015 176.374 176.300 0.099 0.000 1.090 214 D CA -0.857 53.181 54.000 0.063 0.000 1.034 214 D CB 1.452 42.270 40.800 0.032 0.000 1.434 214 D HN 0.258 nan 8.370 nan 0.000 0.509 215 R N -0.523 119.930 120.500 -0.078 0.000 2.546 215 R HA 0.220 4.560 4.340 -0.000 0.000 0.320 215 R C 0.659 176.658 176.300 -0.502 0.000 1.021 215 R CA -0.308 55.523 56.100 -0.447 0.000 1.088 215 R CB 0.332 30.297 30.300 -0.557 0.000 1.278 215 R HN 0.334 nan 8.270 nan 0.000 0.557 216 K N 0.761 121.058 120.400 -0.172 0.000 2.442 216 K HA -0.071 4.248 4.320 -0.000 0.000 0.198 216 K C 1.615 178.189 176.600 -0.043 0.000 1.044 216 K CA 1.445 57.673 56.287 -0.099 0.000 0.948 216 K CB 0.122 32.605 32.500 -0.028 0.000 0.762 216 K HN 0.115 nan 8.250 nan 0.000 0.472 217 S N -0.344 115.368 115.700 0.020 0.000 2.558 217 S HA -0.045 4.425 4.470 -0.000 0.000 0.217 217 S C 1.332 176.081 174.600 0.248 0.000 0.975 217 S CA 0.050 58.335 58.200 0.142 0.000 0.912 217 S CB -0.231 63.082 63.200 0.188 0.000 0.776 217 S HN 0.525 nan 8.310 nan 0.000 0.526 218 Y N -0.780 119.539 120.300 0.032 0.000 2.728 218 Y HA 0.480 5.029 4.550 -0.000 0.000 0.267 218 Y C 0.484 176.390 175.900 0.009 0.000 1.169 218 Y CA -1.012 57.100 58.100 0.020 0.000 1.168 218 Y CB -0.362 38.116 38.460 0.029 0.000 1.370 218 Y HN 0.059 nan 8.280 nan 0.000 0.482 219 Q N 2.973 122.641 119.800 -0.220 0.000 2.373 219 Q HA 0.358 4.698 4.340 -0.000 0.000 0.255 219 Q C -0.028 175.924 176.000 -0.079 0.000 0.980 219 Q CA -0.358 55.369 55.803 -0.126 0.000 0.882 219 Q CB 1.494 30.139 28.738 -0.155 0.000 1.249 219 Q HN 0.516 nan 8.270 nan 0.000 0.438 220 M N 0.245 119.791 119.600 -0.089 0.000 2.197 220 M HA 0.315 4.795 4.480 -0.000 0.000 0.305 220 M C 0.064 176.406 176.300 0.070 0.000 1.162 220 M CA -0.798 54.471 55.300 -0.052 0.000 1.099 220 M CB 0.479 32.993 32.600 -0.144 0.000 1.430 220 M HN 0.297 nan 8.290 nan 0.000 0.481 221 N N 1.191 119.955 118.700 0.106 0.000 2.468 221 N HA 0.176 4.915 4.740 -0.000 0.000 0.265 221 N C -2.096 173.623 175.510 0.348 0.000 1.199 221 N CA -1.620 51.527 53.050 0.163 0.000 0.928 221 N CB 0.831 39.380 38.487 0.103 0.000 1.059 221 N HN 0.420 nan 8.380 nan 0.000 0.467 222 P HA -0.103 nan 4.420 nan 0.000 0.218 222 P C 1.253 178.604 177.300 0.086 0.000 1.146 222 P CA 1.233 64.413 63.100 0.135 0.000 0.813 222 P CB 0.226 31.918 31.700 -0.012 0.000 0.778 223 M N -2.045 117.613 119.600 0.097 0.000 2.558 223 M HA 0.039 4.519 4.480 -0.000 0.000 0.255 223 M C -0.026 176.341 176.300 0.112 0.000 1.113 223 M CA 0.853 56.192 55.300 0.065 0.000 1.097 223 M CB -1.177 31.447 32.600 0.039 0.000 1.426 223 M HN -0.125 nan 8.290 nan 0.000 0.488 224 N N 1.335 120.151 118.700 0.194 0.000 2.918 224 N HA 0.129 4.869 4.740 -0.000 0.000 0.247 224 N C 1.127 176.767 175.510 0.216 0.000 1.117 224 N CA -0.066 53.089 53.050 0.175 0.000 1.005 224 N CB 0.246 38.818 38.487 0.141 0.000 1.297 224 N HN 0.350 nan 8.380 nan 0.000 0.513 225 R N 0.995 121.597 120.500 0.171 0.000 2.096 225 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 225 R C 1.283 177.661 176.300 0.130 0.000 1.127 225 R CA 0.841 57.045 56.100 0.173 0.000 0.968 225 R CB -0.032 30.339 30.300 0.119 0.000 0.861 225 R HN 0.234 nan 8.270 nan 0.000 0.440 226 R N 0.837 121.393 120.500 0.093 0.000 2.073 226 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 226 R C 2.311 178.647 176.300 0.060 0.000 1.120 226 R CA 1.607 57.747 56.100 0.067 0.000 0.967 226 R CB -0.254 30.077 30.300 0.051 0.000 0.862 226 R HN 0.452 nan 8.270 nan 0.000 0.436 227 E N 0.954 121.192 120.200 0.063 0.000 2.110 227 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 227 E C 1.925 178.533 176.600 0.013 0.000 0.988 227 E CA 1.134 57.557 56.400 0.037 0.000 0.804 227 E CB -0.015 29.709 29.700 0.039 0.000 0.745 227 E HN 0.346 nan 8.360 nan 0.000 0.458 228 A N 1.158 124.004 122.820 0.044 0.000 1.908 228 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 228 A C 2.070 179.658 177.584 0.008 0.000 1.181 228 A CA 1.479 53.511 52.037 -0.008 0.000 0.627 228 A CB -0.505 18.602 19.000 0.179 0.000 0.818 228 A HN 0.326 nan 8.150 nan 0.000 0.445 229 I N -0.540 120.059 120.570 0.048 0.000 2.252 229 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 229 I C 2.464 178.594 176.117 0.022 0.000 1.102 229 I CA 1.386 62.712 61.300 0.042 0.000 1.385 229 I CB -1.370 36.660 38.000 0.051 0.000 1.064 229 I HN 0.385 nan 8.210 nan 0.000 0.414 230 R N 0.610 121.121 120.500 0.018 0.000 2.105 230 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 230 R C 2.162 178.462 176.300 0.000 0.000 1.135 230 R CA 1.203 57.310 56.100 0.012 0.000 0.967 230 R CB 0.050 30.358 30.300 0.013 0.000 0.861 230 R HN 0.311 nan 8.270 nan 0.000 0.442 231 E N -0.052 120.138 120.200 -0.018 0.000 2.058 231 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 231 E C 1.979 178.567 176.600 -0.019 0.000 0.997 231 E CA 1.470 57.850 56.400 -0.034 0.000 0.801 231 E CB -0.138 29.509 29.700 -0.087 0.000 0.746 231 E HN 0.232 nan 8.360 nan 0.000 0.450 232 S N 0.537 116.229 115.700 -0.013 0.000 2.387 232 S HA 0.024 4.494 4.470 -0.000 0.000 0.226 232 S C 2.080 176.689 174.600 0.014 0.000 1.026 232 S CA 0.347 58.549 58.200 0.004 0.000 0.972 232 S CB -0.014 63.194 63.200 0.012 0.000 0.814 232 S HN 0.189 nan 8.310 nan 0.000 0.477 233 L N 1.056 122.288 121.223 0.015 0.000 2.201 233 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 233 L C 2.010 178.890 176.870 0.016 0.000 1.105 233 L CA 0.847 55.698 54.840 0.018 0.000 0.775 233 L CB -0.549 41.522 42.059 0.019 0.000 0.913 233 L HN 0.309 nan 8.230 nan 0.000 0.440 234 L N -0.494 120.736 121.223 0.012 0.000 2.141 234 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 234 L C 1.956 178.835 176.870 0.015 0.000 1.094 234 L CA 0.919 55.766 54.840 0.012 0.000 0.763 234 L CB -0.420 41.645 42.059 0.009 0.000 0.908 234 L HN 0.240 nan 8.230 nan 0.000 0.437 235 D N -0.526 119.885 120.400 0.018 0.000 2.194 235 D HA -0.169 4.471 4.640 -0.000 0.000 0.204 235 D C 2.005 178.322 176.300 0.028 0.000 0.964 235 D CA 0.743 54.758 54.000 0.025 0.000 0.846 235 D CB 0.140 40.958 40.800 0.028 0.000 0.962 235 D HN 0.364 nan 8.370 nan 0.000 0.490 236 E N 0.775 120.991 120.200 0.026 0.000 2.072 236 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 236 E C 1.912 178.526 176.600 0.024 0.000 0.985 236 E CA 1.074 57.490 56.400 0.028 0.000 0.801 236 E CB 0.003 29.718 29.700 0.026 0.000 0.750 236 E HN 0.131 nan 8.360 nan 0.000 0.452 237 A N 0.667 123.500 122.820 0.020 0.000 2.019 237 A HA -0.193 4.126 4.320 -0.000 0.000 0.219 237 A C 1.977 179.571 177.584 0.017 0.000 1.164 237 A CA 1.457 53.505 52.037 0.017 0.000 0.644 237 A CB -0.377 18.631 19.000 0.015 0.000 0.805 237 A HN 0.363 nan 8.150 nan 0.000 0.449 238 Q N -1.953 117.859 119.800 0.019 0.000 2.444 238 Q HA 0.266 4.606 4.340 -0.000 0.000 0.206 238 Q C 1.096 177.110 176.000 0.023 0.000 0.948 238 Q CA 0.453 56.268 55.803 0.019 0.000 0.946 238 Q CB 0.181 28.931 28.738 0.020 0.000 1.027 238 Q HN 0.863 nan 8.270 nan 0.000 0.513 239 G N -0.090 108.725 108.800 0.025 0.000 2.184 239 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.206 239 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.206 239 G C 0.217 175.139 174.900 0.037 0.000 0.995 239 G CA -0.268 44.848 45.100 0.027 0.000 0.651 239 G HN 0.486 nan 8.290 nan 0.000 0.511 240 A N 0.491 123.338 122.820 0.046 0.000 2.565 240 A HA 0.434 4.754 4.320 -0.000 0.000 0.237 240 A C 1.249 178.879 177.584 0.076 0.000 1.053 240 A CA 1.161 53.237 52.037 0.065 0.000 0.755 240 A CB 0.214 19.252 19.000 0.064 0.000 0.980 240 A HN 0.294 nan 8.150 nan 0.000 0.506 241 D N 0.216 120.682 120.400 0.111 0.000 2.213 241 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 241 D C 0.293 176.687 176.300 0.156 0.000 0.961 241 D CA 1.152 55.231 54.000 0.131 0.000 0.853 241 D CB 0.283 41.177 40.800 0.157 0.000 0.967 241 D HN 0.505 nan 8.370 nan 0.000 0.496 242 C N 0.784 120.183 119.300 0.164 0.000 2.783 242 C HA 0.557 5.017 4.460 -0.000 0.000 0.312 242 C C -0.827 174.198 174.990 0.059 0.000 1.182 242 C CA -0.817 58.259 59.018 0.097 0.000 1.432 242 C CB 0.365 28.143 27.740 0.062 0.000 1.933 242 C HN 0.049 nan 8.230 nan 0.000 0.473 243 L N 4.445 125.689 121.223 0.035 0.000 2.335 243 L HA 0.786 5.126 4.340 -0.000 0.000 0.268 243 L C -0.054 176.826 176.870 0.017 0.000 1.016 243 L CA -0.621 54.236 54.840 0.028 0.000 0.805 243 L CB 1.481 43.559 42.059 0.031 0.000 1.311 243 L HN 0.647 nan 8.230 nan 0.000 0.456 244 M N 0.554 120.164 119.600 0.017 0.000 2.490 244 M HA 0.431 4.911 4.480 -0.000 0.000 0.286 244 M C -2.192 174.137 176.300 0.048 0.000 1.185 244 M CA -0.492 54.823 55.300 0.026 0.000 0.912 244 M CB 2.402 34.967 32.600 -0.057 0.000 1.744 244 M HN 0.240 nan 8.290 nan 0.000 0.494 245 V N 3.776 123.752 119.914 0.102 0.000 2.417 245 V HA 0.614 4.734 4.120 -0.000 0.000 0.291 245 V C -0.706 175.498 176.094 0.185 0.000 1.024 245 V CA -0.562 61.825 62.300 0.145 0.000 0.861 245 V CB 1.817 33.765 31.823 0.208 0.000 0.985 245 V HN 0.767 nan 8.190 nan 0.000 0.436 246 K N 6.495 126.996 120.400 0.168 0.000 2.565 246 K HA 0.565 4.885 4.320 -0.000 0.000 0.249 246 K C -3.060 173.650 176.600 0.185 0.000 0.958 246 K CA -1.682 54.719 56.287 0.192 0.000 0.806 246 K CB 3.078 35.664 32.500 0.144 0.000 1.194 246 K HN 0.335 nan 8.250 nan 0.000 0.434 247 P HA 0.126 nan 4.420 nan 0.000 0.273 247 P C -0.596 176.890 177.300 0.309 0.000 1.250 247 P CA -0.135 63.115 63.100 0.249 0.000 0.793 247 P CB 1.099 33.028 31.700 0.383 0.000 1.011 248 A N 0.844 123.903 122.820 0.398 0.000 1.970 248 A HA 0.213 4.533 4.320 -0.000 0.000 0.204 248 A C 2.157 179.948 177.584 0.345 0.000 1.325 248 A CA 1.199 53.449 52.037 0.355 0.000 0.767 248 A CB -1.506 17.667 19.000 0.288 0.000 0.949 248 A HN 0.563 nan 8.150 nan 0.000 0.481 249 G N 0.184 109.185 108.800 0.336 0.000 2.505 249 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.220 249 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.220 249 G C 1.276 176.288 174.900 0.186 0.000 1.145 249 G CA 1.449 46.696 45.100 0.245 0.000 0.761 249 G HN 1.023 nan 8.290 nan 0.000 0.571 250 A N -1.205 121.754 122.820 0.231 0.000 2.460 250 A HA 0.602 4.922 4.320 -0.000 0.000 0.258 250 A C 0.339 177.625 177.584 -0.497 0.000 1.300 250 A CA -0.341 51.652 52.037 -0.074 0.000 0.913 250 A CB 0.164 19.136 19.000 -0.047 0.000 1.031 250 A HN 0.375 nan 8.150 nan 0.000 0.512 251 Y N -0.852 119.466 120.300 0.030 0.000 2.696 251 Y HA 0.306 4.856 4.550 -0.000 0.000 0.255 251 Y C 1.104 177.039 175.900 0.059 0.000 1.103 251 Y CA -0.406 57.690 58.100 -0.007 0.000 1.126 251 Y CB 0.168 38.614 38.460 -0.023 0.000 1.197 251 Y HN 0.192 nan 8.280 nan 0.000 0.574 252 L N 0.567 121.859 121.223 0.115 0.000 2.275 252 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 252 L C 1.990 178.913 176.870 0.089 0.000 1.119 252 L CA 1.430 56.334 54.840 0.107 0.000 0.790 252 L CB -0.185 41.919 42.059 0.074 0.000 0.919 252 L HN 0.466 nan 8.230 nan 0.000 0.443 253 D N 0.420 120.859 120.400 0.065 0.000 2.178 253 D HA -0.204 4.436 4.640 -0.000 0.000 0.202 253 D C 2.024 178.385 176.300 0.102 0.000 0.974 253 D CA 1.050 55.087 54.000 0.061 0.000 0.841 253 D CB -0.098 40.720 40.800 0.030 0.000 0.953 253 D HN 0.221 nan 8.370 nan 0.000 0.478 254 I N 1.106 121.771 120.570 0.159 0.000 2.233 254 I HA -0.161 4.009 4.170 -0.000 0.000 0.243 254 I C 2.795 179.013 176.117 0.168 0.000 1.093 254 I CA 0.387 61.812 61.300 0.209 0.000 1.380 254 I CB -1.028 37.192 38.000 0.367 0.000 1.067 254 I HN -0.040 nan 8.210 nan 0.000 0.413 255 V N 1.381 121.396 119.914 0.167 0.000 2.287 255 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 255 V C 2.798 178.947 176.094 0.091 0.000 1.053 255 V CA 2.112 64.490 62.300 0.129 0.000 1.027 255 V CB -0.780 31.119 31.823 0.127 0.000 0.646 255 V HN 0.345 nan 8.190 nan 0.000 0.447 256 R N 0.587 121.137 120.500 0.083 0.000 2.066 256 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 256 R C 2.117 178.452 176.300 0.059 0.000 1.131 256 R CA 1.887 58.024 56.100 0.061 0.000 0.955 256 R CB -0.657 29.674 30.300 0.053 0.000 0.851 256 R HN 0.608 nan 8.270 nan 0.000 0.432 257 E N -0.221 120.020 120.200 0.069 0.000 2.077 257 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 257 E C 1.796 178.432 176.600 0.061 0.000 0.989 257 E CA 1.332 57.770 56.400 0.063 0.000 0.800 257 E CB -0.228 29.515 29.700 0.073 0.000 0.746 257 E HN 0.178 nan 8.360 nan 0.000 0.452 258 L N 1.293 122.559 121.223 0.071 0.000 2.046 258 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 258 L C 2.307 179.206 176.870 0.049 0.000 1.077 258 L CA 1.665 56.542 54.840 0.062 0.000 0.747 258 L CB -0.406 41.696 42.059 0.071 0.000 0.896 258 L HN -0.094 nan 8.230 nan 0.000 0.432 259 R N 0.024 120.553 120.500 0.049 0.000 2.127 259 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 259 R C 1.838 178.158 176.300 0.033 0.000 1.134 259 R CA 1.510 57.633 56.100 0.039 0.000 0.975 259 R CB -0.368 29.954 30.300 0.037 0.000 0.865 259 R HN 0.409 nan 8.270 nan 0.000 0.447 260 E N -0.176 120.045 120.200 0.035 0.000 2.481 260 E HA -0.003 4.346 4.350 -0.000 0.000 0.195 260 E C 1.084 177.702 176.600 0.029 0.000 1.047 260 E CA 0.367 56.785 56.400 0.030 0.000 0.867 260 E CB 0.179 29.898 29.700 0.031 0.000 0.858 260 E HN 0.230 nan 8.360 nan 0.000 0.513 261 R N -0.190 120.329 120.500 0.032 0.000 2.397 261 R HA 0.177 4.517 4.340 -0.000 0.000 0.241 261 R C 0.513 176.829 176.300 0.027 0.000 0.914 261 R CA 0.156 56.273 56.100 0.030 0.000 1.071 261 R CB 0.743 31.063 30.300 0.033 0.000 1.116 261 R HN -0.003 nan 8.270 nan 0.000 0.524 262 T N -0.482 114.089 114.554 0.027 0.000 2.853 262 T HA 0.213 4.563 4.350 -0.000 0.000 0.311 262 T C -0.340 174.374 174.700 0.024 0.000 1.307 262 T CA -0.511 61.604 62.100 0.025 0.000 1.019 262 T CB 1.672 70.557 68.868 0.028 0.000 1.264 262 T HN -0.023 nan 8.240 nan 0.000 0.497 263 E N 2.171 122.384 120.200 0.022 0.000 2.481 263 E HA 0.244 4.594 4.350 -0.000 0.000 0.198 263 E C 0.665 177.278 176.600 0.022 0.000 1.027 263 E CA -0.120 56.293 56.400 0.020 0.000 0.900 263 E CB 0.381 30.092 29.700 0.018 0.000 0.993 263 E HN 0.525 nan 8.360 nan 0.000 0.482 264 L N 2.373 123.612 121.223 0.026 0.000 2.464 264 L HA 0.168 4.508 4.340 -0.000 0.000 0.264 264 L C -2.021 174.865 176.870 0.027 0.000 1.199 264 L CA -1.659 53.199 54.840 0.030 0.000 0.818 264 L CB -0.080 42.000 42.059 0.035 0.000 1.102 264 L HN -0.228 nan 8.230 nan 0.000 0.473 265 P HA 0.217 nan 4.420 nan 0.000 0.271 265 P C -0.948 176.359 177.300 0.011 0.000 1.218 265 P CA 0.176 63.286 63.100 0.015 0.000 0.780 265 P CB 0.595 32.308 31.700 0.021 0.000 0.901 266 I N 1.649 122.219 120.570 -0.000 0.000 2.447 266 I HA 0.417 4.587 4.170 -0.000 0.000 0.287 266 I C 0.695 176.806 176.117 -0.009 0.000 1.023 266 I CA -0.440 60.865 61.300 0.009 0.000 1.083 266 I CB 2.004 40.020 38.000 0.027 0.000 1.245 266 I HN 0.338 nan 8.210 nan 0.000 0.434 267 G N 4.238 113.040 108.800 0.003 0.000 2.451 267 G HA2 0.777 4.737 3.960 -0.000 0.000 0.303 267 G HA3 0.777 4.737 3.960 -0.000 0.000 0.303 267 G C -1.031 173.933 174.900 0.106 0.000 1.166 267 G CA -0.451 44.654 45.100 0.008 0.000 0.884 267 G HN 0.728 nan 8.290 nan 0.000 0.514 268 A N 0.366 123.261 122.820 0.125 0.000 2.381 268 A HA 0.563 4.883 4.320 -0.000 0.000 0.299 268 A C -1.763 176.017 177.584 0.326 0.000 1.049 268 A CA -0.589 51.570 52.037 0.204 0.000 0.715 268 A CB 1.318 20.403 19.000 0.141 0.000 1.222 268 A HN 0.679 nan 8.150 nan 0.000 0.428 269 Y N 1.935 122.379 120.300 0.239 0.000 2.454 269 Y HA 0.341 4.891 4.550 -0.000 0.000 0.345 269 Y C 0.806 176.839 175.900 0.223 0.000 0.970 269 Y CA -0.048 58.197 58.100 0.240 0.000 1.204 269 Y CB 1.112 39.607 38.460 0.059 0.000 1.122 269 Y HN 0.723 nan 8.280 nan 0.000 0.514 270 Q N 6.595 126.634 119.800 0.399 0.000 2.431 270 Q HA 0.328 4.668 4.340 -0.000 0.000 0.234 270 Q C -0.326 176.010 176.000 0.559 0.000 1.203 270 Q CA -0.562 55.484 55.803 0.404 0.000 0.902 270 Q CB 0.082 29.005 28.738 0.309 0.000 1.455 270 Q HN 0.669 nan 8.270 nan 0.000 0.515 271 V N 1.437 121.716 119.914 0.608 0.000 3.287 271 V HA 0.004 4.124 4.120 -0.000 0.000 0.306 271 V C 1.422 177.901 176.094 0.642 0.000 1.103 271 V CA 0.557 63.227 62.300 0.617 0.000 1.159 271 V CB 0.997 33.140 31.823 0.534 0.000 1.036 271 V HN 0.904 nan 8.190 nan 0.000 0.487 272 S N 1.882 117.954 115.700 0.619 0.000 2.387 272 S HA -0.130 4.340 4.470 -0.000 0.000 0.230 272 S C 1.913 176.712 174.600 0.331 0.000 1.035 272 S CA 1.468 59.874 58.200 0.343 0.000 1.014 272 S CB -1.465 61.851 63.200 0.193 0.000 0.836 272 S HN 1.593 nan 8.310 nan 0.000 0.466 273 G N 1.530 110.536 108.800 0.342 0.000 2.418 273 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.217 273 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.217 273 G C 1.389 176.377 174.900 0.146 0.000 1.158 273 G CA 0.841 46.074 45.100 0.222 0.000 0.771 273 G HN 0.676 nan 8.290 nan 0.000 0.545 274 E N -0.684 119.643 120.200 0.212 0.000 2.047 274 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 274 E C 2.089 178.863 176.600 0.290 0.000 0.987 274 E CA 0.965 57.482 56.400 0.195 0.000 0.799 274 E CB -0.305 29.565 29.700 0.284 0.000 0.752 274 E HN 0.561 nan 8.360 nan 0.000 0.449 275 Y N 1.494 121.937 120.300 0.239 0.000 2.128 275 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 275 Y C 2.293 178.245 175.900 0.087 0.000 1.154 275 Y CA 1.733 59.924 58.100 0.152 0.000 1.149 275 Y CB -0.361 38.089 38.460 -0.017 0.000 0.976 275 Y HN 0.008 nan 8.280 nan 0.000 0.505 276 A N 0.413 123.367 122.820 0.223 0.000 1.877 276 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 276 A C 2.275 179.929 177.584 0.117 0.000 1.186 276 A CA 2.208 54.314 52.037 0.116 0.000 0.620 276 A CB -0.848 18.314 19.000 0.269 0.000 0.822 276 A HN 0.618 nan 8.150 nan 0.000 0.443 277 M N -0.711 118.967 119.600 0.130 0.000 2.159 277 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 277 M C 2.037 178.379 176.300 0.069 0.000 1.063 277 M CA 1.320 56.684 55.300 0.107 0.000 1.110 277 M CB -0.508 32.108 32.600 0.025 0.000 1.374 277 M HN 0.390 nan 8.290 nan 0.000 0.411 278 I N -0.100 120.501 120.570 0.053 0.000 2.163 278 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 278 I C 2.522 178.613 176.117 -0.043 0.000 1.081 278 I CA 1.030 62.343 61.300 0.021 0.000 1.353 278 I CB -0.504 37.542 38.000 0.075 0.000 1.054 278 I HN 0.210 nan 8.210 nan 0.000 0.407 279 K N 0.763 121.072 120.400 -0.152 0.000 2.044 279 K HA -0.181 4.138 4.320 -0.000 0.000 0.210 279 K C 2.018 178.469 176.600 -0.247 0.000 1.049 279 K CA 1.825 57.938 56.287 -0.290 0.000 0.927 279 K CB -0.677 31.479 32.500 -0.574 0.000 0.713 279 K HN 0.201 nan 8.250 nan 0.000 0.443 280 F N 0.750 120.686 119.950 -0.023 0.000 2.293 280 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 280 F C 2.376 178.167 175.800 -0.014 0.000 1.086 280 F CA 0.790 58.781 58.000 -0.014 0.000 1.375 280 F CB -0.724 38.271 39.000 -0.009 0.000 1.045 280 F HN 0.021 nan 8.300 nan 0.000 0.516 281 A N -0.305 122.597 122.820 0.136 0.000 1.930 281 A HA 0.126 4.446 4.320 -0.000 0.000 0.215 281 A C 2.398 180.005 177.584 0.038 0.000 1.176 281 A CA 1.267 53.348 52.037 0.074 0.000 0.632 281 A CB -1.055 17.970 19.000 0.041 0.000 0.819 281 A HN 0.247 nan 8.150 nan 0.000 0.445 282 A N -0.135 122.692 122.820 0.010 0.000 1.898 282 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 282 A C 2.118 179.706 177.584 0.007 0.000 1.181 282 A CA 1.314 53.345 52.037 -0.010 0.000 0.620 282 A CB -0.551 18.425 19.000 -0.041 0.000 0.819 282 A HN 0.442 nan 8.150 nan 0.000 0.442 283 L N -0.709 120.528 121.223 0.024 0.000 2.083 283 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 283 L C 2.804 179.708 176.870 0.058 0.000 1.083 283 L CA 1.018 55.886 54.840 0.047 0.000 0.752 283 L CB -0.372 41.746 42.059 0.098 0.000 0.899 283 L HN 0.412 nan 8.230 nan 0.000 0.433 284 A N -0.340 122.523 122.820 0.071 0.000 2.239 284 A HA 0.170 4.490 4.320 -0.000 0.000 0.209 284 A C 1.815 179.416 177.584 0.028 0.000 1.171 284 A CA 0.767 52.835 52.037 0.051 0.000 0.768 284 A CB -0.819 18.213 19.000 0.053 0.000 0.790 284 A HN 0.555 nan 8.150 nan 0.000 0.478 285 G N -1.951 106.862 108.800 0.021 0.000 2.166 285 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.260 285 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.260 285 G C 1.089 175.993 174.900 0.005 0.000 0.986 285 G CA 0.973 46.079 45.100 0.009 0.000 0.683 285 G HN 1.437 nan 8.290 nan 0.000 0.527 286 A N -0.666 122.159 122.820 0.009 0.000 2.016 286 A HA 0.583 4.902 4.320 -0.000 0.000 0.217 286 A C 1.298 178.880 177.584 -0.003 0.000 1.162 286 A CA 1.579 53.618 52.037 0.004 0.000 0.662 286 A CB -0.174 18.832 19.000 0.009 0.000 0.812 286 A HN 1.633 nan 8.150 nan 0.000 0.450 287 I N -5.231 115.335 120.570 -0.007 0.000 3.191 287 I HA 0.482 4.652 4.170 -0.000 0.000 0.313 287 I C -1.499 174.604 176.117 -0.025 0.000 1.193 287 I CA -1.154 60.135 61.300 -0.017 0.000 0.968 287 I CB 1.821 39.808 38.000 -0.022 0.000 1.262 287 I HN -0.155 nan 8.210 nan 0.000 0.456 288 D N 2.700 123.080 120.400 -0.033 0.000 2.347 288 D HA 0.109 4.749 4.640 -0.000 0.000 0.235 288 D C 0.679 176.941 176.300 -0.065 0.000 1.149 288 D CA 0.178 54.154 54.000 -0.041 0.000 0.850 288 D CB 1.579 42.356 40.800 -0.037 0.000 1.061 288 D HN 0.821 nan 8.370 nan 0.000 0.487 289 E N 3.109 123.265 120.200 -0.072 0.000 2.049 289 E HA -0.263 4.087 4.350 -0.000 0.000 0.198 289 E C 1.279 177.780 176.600 -0.165 0.000 1.007 289 E CA 1.259 57.589 56.400 -0.117 0.000 0.809 289 E CB 0.216 29.856 29.700 -0.101 0.000 0.749 289 E HN 0.683 nan 8.360 nan 0.000 0.450 290 E N 0.255 120.381 120.200 -0.124 0.000 2.077 290 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 290 E C 2.026 178.554 176.600 -0.120 0.000 0.989 290 E CA 1.333 57.657 56.400 -0.128 0.000 0.800 290 E CB 0.122 29.775 29.700 -0.078 0.000 0.746 290 E HN 0.127 nan 8.360 nan 0.000 0.452 291 K N -0.183 120.163 120.400 -0.089 0.000 2.097 291 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 291 K C 2.107 178.656 176.600 -0.086 0.000 1.050 291 K CA 1.141 57.384 56.287 -0.073 0.000 0.938 291 K CB 0.101 32.570 32.500 -0.051 0.000 0.718 291 K HN 0.057 nan 8.250 nan 0.000 0.442 292 V N 0.884 120.736 119.914 -0.103 0.000 2.453 292 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 292 V C 2.178 178.180 176.094 -0.153 0.000 1.048 292 V CA 1.241 63.478 62.300 -0.105 0.000 1.049 292 V CB -0.074 31.693 31.823 -0.093 0.000 0.672 292 V HN 0.072 nan 8.190 nan 0.000 0.457 293 V N -0.262 119.497 119.914 -0.259 0.000 2.307 293 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 293 V C 2.281 178.251 176.094 -0.207 0.000 1.045 293 V CA 1.837 63.904 62.300 -0.388 0.000 1.024 293 V CB -0.407 31.000 31.823 -0.693 0.000 0.651 293 V HN 0.429 nan 8.190 nan 0.000 0.449 294 L N -0.158 120.972 121.223 -0.154 0.000 2.083 294 L HA -0.209 4.130 4.340 -0.000 0.000 0.209 294 L C 2.559 179.394 176.870 -0.058 0.000 1.083 294 L CA 1.952 56.738 54.840 -0.089 0.000 0.752 294 L CB -0.479 41.538 42.059 -0.071 0.000 0.899 294 L HN 0.467 nan 8.230 nan 0.000 0.433 295 E N -0.206 119.959 120.200 -0.058 0.000 2.072 295 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 295 E C 2.238 178.827 176.600 -0.019 0.000 0.985 295 E CA 1.326 57.706 56.400 -0.033 0.000 0.801 295 E CB 0.162 29.842 29.700 -0.032 0.000 0.750 295 E HN 0.304 nan 8.360 nan 0.000 0.452 296 S N 0.636 116.321 115.700 -0.025 0.000 2.356 296 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 296 S C 1.936 176.553 174.600 0.027 0.000 1.032 296 S CA 1.064 59.270 58.200 0.009 0.000 1.005 296 S CB -0.226 62.981 63.200 0.012 0.000 0.867 296 S HN 0.274 nan 8.310 nan 0.000 0.449 297 L N 0.790 122.018 121.223 0.009 0.000 2.056 297 L HA -0.026 4.313 4.340 -0.000 0.000 0.207 297 L C 2.766 179.642 176.870 0.009 0.000 1.078 297 L CA 1.133 55.986 54.840 0.021 0.000 0.749 297 L CB -1.083 40.981 42.059 0.009 0.000 0.901 297 L HN 0.422 nan 8.230 nan 0.000 0.433 298 G N -0.855 107.944 108.800 -0.003 0.000 2.432 298 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 298 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 298 G C 1.726 176.631 174.900 0.009 0.000 1.135 298 G CA 0.950 46.049 45.100 -0.001 0.000 0.767 298 G HN 0.341 nan 8.290 nan 0.000 0.550 299 S N 0.393 116.103 115.700 0.017 0.000 2.383 299 S HA 0.002 4.471 4.470 -0.000 0.000 0.227 299 S C 2.250 176.873 174.600 0.038 0.000 1.026 299 S CA 0.675 58.891 58.200 0.026 0.000 0.981 299 S CB -0.161 63.056 63.200 0.029 0.000 0.818 299 S HN 0.407 nan 8.310 nan 0.000 0.472 300 I N 1.228 121.826 120.570 0.046 0.000 2.226 300 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 300 I C 2.478 178.616 176.117 0.036 0.000 1.100 300 I CA 0.958 62.293 61.300 0.058 0.000 1.374 300 I CB -0.260 37.783 38.000 0.072 0.000 1.057 300 I HN 0.111 nan 8.210 nan 0.000 0.413 301 K N 0.804 121.214 120.400 0.017 0.000 2.002 301 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 301 K C 2.143 178.750 176.600 0.012 0.000 1.048 301 K CA 1.354 57.644 56.287 0.004 0.000 0.930 301 K CB -0.580 31.917 32.500 -0.006 0.000 0.714 301 K HN 0.262 nan 8.250 nan 0.000 0.438 302 R N 0.561 121.071 120.500 0.016 0.000 2.103 302 R HA -0.136 4.204 4.340 -0.000 0.000 0.242 302 R C 1.954 178.269 176.300 0.025 0.000 1.142 302 R CA 1.690 57.801 56.100 0.019 0.000 0.960 302 R CB -0.262 30.049 30.300 0.019 0.000 0.858 302 R HN 0.173 nan 8.270 nan 0.000 0.439 303 A N -0.862 121.978 122.820 0.033 0.000 2.216 303 A HA 0.077 4.397 4.320 -0.000 0.000 0.214 303 A C 1.445 179.054 177.584 0.042 0.000 1.160 303 A CA 1.326 53.389 52.037 0.042 0.000 0.725 303 A CB -0.192 18.843 19.000 0.058 0.000 0.784 303 A HN 0.677 nan 8.150 nan 0.000 0.472 304 G N -2.969 105.850 108.800 0.033 0.000 2.227 304 G HA2 0.221 4.181 3.960 -0.000 0.000 0.168 304 G HA3 0.221 4.181 3.960 -0.000 0.000 0.168 304 G C 0.329 175.242 174.900 0.022 0.000 1.006 304 G CA 0.021 45.138 45.100 0.028 0.000 0.684 304 G HN 1.430 nan 8.290 nan 0.000 0.489 305 A N 0.425 123.257 122.820 0.021 0.000 2.425 305 A HA 0.575 4.895 4.320 -0.000 0.000 0.249 305 A C 1.063 178.632 177.584 -0.025 0.000 1.084 305 A CA 0.797 52.836 52.037 0.004 0.000 0.781 305 A CB 0.358 19.361 19.000 0.006 0.000 1.019 305 A HN 0.184 nan 8.150 nan 0.000 0.490 306 D N 0.924 121.298 120.400 -0.044 0.000 2.259 306 D HA 0.128 4.768 4.640 -0.000 0.000 0.216 306 D C 0.164 176.395 176.300 -0.115 0.000 0.961 306 D CA 1.083 55.045 54.000 -0.063 0.000 0.878 306 D CB 0.165 40.934 40.800 -0.052 0.000 1.009 306 D HN 0.465 nan 8.370 nan 0.000 0.490 307 L N 1.028 122.146 121.223 -0.175 0.000 2.362 307 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 307 L C -0.610 176.043 176.870 -0.362 0.000 1.002 307 L CA -0.661 53.993 54.840 -0.311 0.000 0.818 307 L CB 2.902 44.688 42.059 -0.456 0.000 1.298 307 L HN -0.249 nan 8.230 nan 0.000 0.420 308 I N 1.669 121.994 120.570 -0.409 0.000 2.436 308 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 308 I C -1.039 174.763 176.117 -0.525 0.000 1.010 308 I CA -0.374 60.727 61.300 -0.331 0.000 1.098 308 I CB 1.841 39.759 38.000 -0.136 0.000 1.266 308 I HN 0.308 nan 8.210 nan 0.000 0.434 309 F N 4.386 124.126 119.950 -0.350 0.000 2.413 309 F HA 0.381 4.908 4.527 -0.000 0.000 0.359 309 F C 0.732 176.201 175.800 -0.551 0.000 1.122 309 F CA -0.047 57.564 58.000 -0.647 0.000 1.160 309 F CB 1.189 39.389 39.000 -1.334 0.000 1.146 309 F HN 0.310 nan 8.300 nan 0.000 0.514 310 S N 2.913 118.435 115.700 -0.296 0.000 2.571 310 S HA 0.360 4.830 4.470 -0.000 0.000 0.284 310 S C 0.065 174.534 174.600 -0.219 0.000 1.128 310 S CA -0.558 57.551 58.200 -0.152 0.000 0.970 310 S CB 0.509 63.758 63.200 0.082 0.000 1.039 310 S HN 0.483 nan 8.310 nan 0.000 0.485 311 Y N 3.054 123.320 120.300 -0.055 0.000 2.583 311 Y HA 0.192 4.742 4.550 -0.000 0.000 0.293 311 Y C 0.945 176.782 175.900 -0.105 0.000 1.157 311 Y CA 0.380 58.331 58.100 -0.248 0.000 1.315 311 Y CB -0.217 37.757 38.460 -0.811 0.000 1.021 311 Y HN 0.688 nan 8.280 nan 0.000 0.536 312 F N -1.461 118.680 119.950 0.319 0.000 2.776 312 F HA 0.220 4.746 4.527 -0.000 0.000 0.300 312 F C 2.186 178.061 175.800 0.125 0.000 1.116 312 F CA 0.231 58.388 58.000 0.261 0.000 1.375 312 F CB -0.586 38.533 39.000 0.197 0.000 1.109 312 F HN -0.002 nan 8.300 nan 0.000 0.585 313 A N 0.291 123.243 122.820 0.221 0.000 1.917 313 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 313 A C 2.167 179.810 177.584 0.098 0.000 1.182 313 A CA 1.750 53.856 52.037 0.114 0.000 0.633 313 A CB -0.904 18.112 19.000 0.026 0.000 0.819 313 A HN 0.337 nan 8.150 nan 0.000 0.448 314 L N 0.191 121.477 121.223 0.105 0.000 2.027 314 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 314 L C 1.702 178.627 176.870 0.092 0.000 1.074 314 L CA 2.603 57.495 54.840 0.086 0.000 0.745 314 L CB -0.712 41.398 42.059 0.086 0.000 0.898 314 L HN 0.432 nan 8.230 nan 0.000 0.433 315 D N -0.632 119.846 120.400 0.130 0.000 2.117 315 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 315 D C 2.330 178.685 176.300 0.090 0.000 0.987 315 D CA 1.409 55.478 54.000 0.116 0.000 0.829 315 D CB -0.405 40.491 40.800 0.160 0.000 0.961 315 D HN 0.307 nan 8.370 nan 0.000 0.460 316 L N 0.451 121.737 121.223 0.105 0.000 2.042 316 L HA -0.168 4.171 4.340 -0.000 0.000 0.210 316 L C 2.435 179.330 176.870 0.040 0.000 1.076 316 L CA 1.227 56.104 54.840 0.062 0.000 0.749 316 L CB -0.478 41.620 42.059 0.065 0.000 0.893 316 L HN 0.057 nan 8.230 nan 0.000 0.432 317 A N -0.026 122.820 122.820 0.045 0.000 1.854 317 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 317 A C 2.154 179.754 177.584 0.026 0.000 1.192 317 A CA 1.429 53.483 52.037 0.028 0.000 0.611 317 A CB -0.433 18.583 19.000 0.027 0.000 0.832 317 A HN 0.404 nan 8.150 nan 0.000 0.442 318 E N -0.049 120.171 120.200 0.033 0.000 2.106 318 E HA -0.151 4.198 4.350 -0.000 0.000 0.192 318 E C 1.505 178.118 176.600 0.021 0.000 0.984 318 E CA 1.227 57.643 56.400 0.026 0.000 0.806 318 E CB -0.136 29.581 29.700 0.029 0.000 0.750 318 E HN 0.532 nan 8.360 nan 0.000 0.458 319 K N 0.281 120.696 120.400 0.025 0.000 2.551 319 K HA 0.022 4.342 4.320 -0.000 0.000 0.192 319 K C 0.820 177.426 176.600 0.010 0.000 1.027 319 K CA 0.733 57.030 56.287 0.017 0.000 1.059 319 K CB 0.097 32.608 32.500 0.020 0.000 0.831 319 K HN 0.058 nan 8.250 nan 0.000 0.508 320 K N 0.578 120.985 120.400 0.010 0.000 3.020 320 K HA -0.239 4.080 4.320 -0.000 0.000 0.266 320 K C 0.772 177.372 176.600 0.001 0.000 1.067 320 K CA 1.599 57.889 56.287 0.005 0.000 0.780 320 K CB -3.025 29.476 32.500 0.002 0.000 1.220 320 K HN 0.344 nan 8.250 nan 0.000 0.483 321 I N -1.146 119.425 120.570 0.002 0.000 2.439 321 I HA 0.099 4.269 4.170 -0.000 0.000 0.251 321 I C 1.182 177.294 176.117 -0.008 0.000 1.139 321 I CA 1.017 62.314 61.300 -0.006 0.000 1.438 321 I CB 0.189 38.183 38.000 -0.009 0.000 1.085 321 I HN 0.517 nan 8.210 nan 0.000 0.427 322 L N -0.251 120.970 121.223 -0.003 0.000 2.381 322 L HA 0.700 5.040 4.340 -0.000 0.000 0.268 322 L C 0.090 176.956 176.870 -0.006 0.000 0.997 322 L CA -0.601 54.235 54.840 -0.008 0.000 0.818 322 L CB 1.730 43.785 42.059 -0.008 0.000 1.310 322 L HN -0.082 nan 8.230 nan 0.000 0.416 323 R N 0.000 120.494 120.500 -0.010 0.000 2.786 323 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 323 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 323 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 323 R HN 0.000 nan 8.270 nan 0.000 0.535