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 2pno_1_L DATA FIRST_RESID 2 DATA SEQUENCE KDEVALLAAV TLLGVLLQAY FSLQVISARR AFRVSPPLTT GPPEFERVYR DATA SEQUENCE AQVNCSEYFP LFLATLWVAG IFFHEGAAAL CGLVYLFARL RYFQGYARSA DATA SEQUENCE QLRLAPLYAS ARALWLLVAL AALGLLAHFL PAALRAALLG RLRTLL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.622 176.600 0.036 0.000 0.988 2 K CA 0.000 56.313 56.287 0.043 0.000 0.838 2 K CB 0.000 32.515 32.500 0.026 0.000 1.064 3 D N 1.056 121.469 120.400 0.022 0.000 2.388 3 D HA 0.075 4.715 4.640 0.000 0.000 0.208 3 D C 0.429 176.732 176.300 0.006 0.000 1.035 3 D CA 0.577 54.584 54.000 0.013 0.000 0.875 3 D CB 0.580 41.384 40.800 0.006 0.000 0.984 3 D HN 0.227 nan 8.370 nan 0.000 0.508 4 E N 0.178 120.383 120.200 0.008 0.000 2.419 4 E HA 0.066 4.416 4.350 0.000 0.000 0.190 4 E C 0.751 177.346 176.600 -0.009 0.000 1.040 4 E CA -0.007 56.389 56.400 -0.005 0.000 0.900 4 E CB 0.806 30.502 29.700 -0.006 0.000 1.054 4 E HN 0.144 nan 8.360 nan 0.000 0.462 5 V N -4.914 115.008 119.914 0.014 0.000 3.392 5 V HA 0.432 4.552 4.120 0.000 0.000 0.294 5 V C 1.568 177.654 176.094 -0.013 0.000 1.561 5 V CA 0.280 62.589 62.300 0.016 0.000 1.056 5 V CB 0.491 32.468 31.823 0.256 0.000 0.882 5 V HN 0.125 nan 8.190 nan 0.000 0.440 6 A N 1.144 123.961 122.820 -0.004 0.000 1.933 6 A HA -0.010 4.310 4.320 0.000 0.000 0.218 6 A C 1.957 179.516 177.584 -0.043 0.000 1.175 6 A CA 2.171 54.210 52.037 0.004 0.000 0.628 6 A CB -0.448 18.556 19.000 0.007 0.000 0.814 6 A HN 0.459 nan 8.150 nan 0.000 0.444 7 L N -0.903 120.265 121.223 -0.092 0.000 2.017 7 L HA -0.128 4.212 4.340 0.000 0.000 0.208 7 L C 2.357 179.109 176.870 -0.197 0.000 1.073 7 L CA 1.308 56.076 54.840 -0.120 0.000 0.745 7 L CB -0.926 41.052 42.059 -0.135 0.000 0.894 7 L HN 0.266 nan 8.230 nan 0.000 0.432 8 L N -0.565 120.437 121.223 -0.368 0.000 1.970 8 L HA -0.193 4.147 4.340 0.000 0.000 0.212 8 L C 2.651 179.245 176.870 -0.459 0.000 1.071 8 L CA 2.175 56.590 54.840 -0.709 0.000 0.751 8 L CB -1.587 39.575 42.059 -1.496 0.000 0.889 8 L HN 0.274 nan 8.230 nan 0.000 0.432 9 A N -0.985 121.732 122.820 -0.172 0.000 1.978 9 A HA -0.192 4.128 4.320 0.000 0.000 0.220 9 A C 2.457 180.117 177.584 0.127 0.000 1.170 9 A CA 1.994 54.166 52.037 0.226 0.000 0.636 9 A CB -0.892 18.284 19.000 0.293 0.000 0.810 9 A HN 0.447 nan 8.150 nan 0.000 0.448 10 A N -0.571 122.272 122.820 0.039 0.000 1.841 10 A HA -0.004 4.316 4.320 0.000 0.000 0.214 10 A C 2.208 179.831 177.584 0.066 0.000 1.195 10 A CA 1.759 53.822 52.037 0.044 0.000 0.611 10 A CB -1.127 17.880 19.000 0.011 0.000 0.835 10 A HN 0.440 nan 8.150 nan 0.000 0.443 11 V N 0.140 120.077 119.914 0.038 0.000 2.324 11 V HA -0.280 3.840 4.120 0.000 0.000 0.250 11 V C 2.747 178.977 176.094 0.226 0.000 1.060 11 V CA 2.555 64.920 62.300 0.110 0.000 1.042 11 V CB -1.413 30.455 31.823 0.074 0.000 0.650 11 V HN 0.644 nan 8.190 nan 0.000 0.450 12 T N 0.338 115.005 114.554 0.188 0.000 2.635 12 T HA -0.246 4.104 4.350 0.000 0.000 0.267 12 T C 1.881 176.776 174.700 0.325 0.000 1.040 12 T CA 2.104 64.394 62.100 0.317 0.000 1.156 12 T CB -0.408 68.701 68.868 0.402 0.000 0.863 12 T HN 0.313 nan 8.240 nan 0.000 0.430 13 L N 0.759 122.118 121.223 0.226 0.000 2.046 13 L HA 0.052 4.392 4.340 0.000 0.000 0.208 13 L C 2.179 179.136 176.870 0.144 0.000 1.077 13 L CA 1.367 56.310 54.840 0.172 0.000 0.747 13 L CB -0.897 41.233 42.059 0.119 0.000 0.896 13 L HN 0.162 nan 8.230 nan 0.000 0.432 14 L N -0.128 121.175 121.223 0.132 0.000 2.012 14 L HA -0.105 4.235 4.340 0.000 0.000 0.210 14 L C 2.393 179.320 176.870 0.094 0.000 1.073 14 L CA 2.210 57.102 54.840 0.087 0.000 0.748 14 L CB -1.491 40.617 42.059 0.082 0.000 0.891 14 L HN 0.340 nan 8.230 nan 0.000 0.431 15 G N -1.254 107.684 108.800 0.230 0.000 2.476 15 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 15 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 15 G C 1.646 176.658 174.900 0.187 0.000 1.164 15 G CA 1.176 46.476 45.100 0.334 0.000 0.768 15 G HN 0.333 nan 8.290 nan 0.000 0.560 16 V N 0.814 120.888 119.914 0.268 0.000 2.282 16 V HA -0.184 3.936 4.120 0.000 0.000 0.249 16 V C 2.980 179.015 176.094 -0.097 0.000 1.057 16 V CA 1.804 64.133 62.300 0.048 0.000 1.032 16 V CB -0.384 31.522 31.823 0.139 0.000 0.645 16 V HN 0.389 nan 8.190 nan 0.000 0.447 17 L N -1.235 119.957 121.223 -0.053 0.000 2.012 17 L HA -0.218 4.122 4.340 0.000 0.000 0.210 17 L C 2.446 179.196 176.870 -0.201 0.000 1.073 17 L CA 1.445 56.228 54.840 -0.095 0.000 0.748 17 L CB -0.578 41.445 42.059 -0.060 0.000 0.891 17 L HN 0.345 nan 8.230 nan 0.000 0.431 18 L N -0.496 120.557 121.223 -0.283 0.000 2.012 18 L HA -0.249 4.091 4.340 0.000 0.000 0.210 18 L C 2.723 179.064 176.870 -0.882 0.000 1.073 18 L CA 1.773 56.276 54.840 -0.562 0.000 0.748 18 L CB -0.609 41.137 42.059 -0.522 0.000 0.891 18 L HN 0.259 nan 8.230 nan 0.000 0.431 19 Q N -0.440 118.968 119.800 -0.653 0.000 2.084 19 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 19 Q C 2.335 178.131 176.000 -0.340 0.000 0.978 19 Q CA 1.689 57.171 55.803 -0.535 0.000 0.844 19 Q CB -0.760 27.612 28.738 -0.610 0.000 0.898 19 Q HN 0.664 nan 8.270 nan 0.000 0.426 20 A N 0.341 123.004 122.820 -0.262 0.000 1.908 20 A HA -0.236 4.084 4.320 0.000 0.000 0.218 20 A C 2.018 179.527 177.584 -0.125 0.000 1.181 20 A CA 1.626 53.575 52.037 -0.147 0.000 0.627 20 A CB -0.912 18.032 19.000 -0.093 0.000 0.818 20 A HN 0.454 nan 8.150 nan 0.000 0.445 21 Y N -0.399 119.713 120.300 -0.312 0.000 2.114 21 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 21 Y C 2.029 177.792 175.900 -0.228 0.000 1.143 21 Y CA 1.758 59.693 58.100 -0.274 0.000 1.135 21 Y CB -0.643 37.605 38.460 -0.355 0.000 0.980 21 Y HN 0.321 nan 8.280 nan 0.000 0.499 22 F N 0.377 120.027 119.950 -0.500 0.000 2.091 22 F HA -0.333 4.194 4.527 -0.000 0.000 0.299 22 F C 2.711 178.228 175.800 -0.472 0.000 1.103 22 F CA 1.170 58.665 58.000 -0.843 0.000 1.228 22 F CB -0.663 37.910 39.000 -0.711 0.000 0.984 22 F HN 0.196 nan 8.300 nan 0.000 0.477 23 S N 0.510 116.155 115.700 -0.091 0.000 2.402 23 S HA -0.129 4.341 4.470 0.000 0.000 0.229 23 S C 1.803 176.369 174.600 -0.056 0.000 1.021 23 S CA 0.711 58.880 58.200 -0.052 0.000 0.974 23 S CB -0.863 62.312 63.200 -0.042 0.000 0.800 23 S HN 0.364 nan 8.310 nan 0.000 0.484 24 L N 0.777 121.932 121.223 -0.113 0.000 2.093 24 L HA -0.091 4.249 4.340 0.000 0.000 0.208 24 L C 2.999 179.812 176.870 -0.095 0.000 1.085 24 L CA 1.041 55.825 54.840 -0.092 0.000 0.755 24 L CB -0.491 41.509 42.059 -0.099 0.000 0.904 24 L HN 0.316 nan 8.230 nan 0.000 0.435 25 Q N -0.473 119.214 119.800 -0.188 0.000 2.124 25 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 25 Q C 2.360 178.402 176.000 0.070 0.000 0.977 25 Q CA 1.262 57.019 55.803 -0.076 0.000 0.850 25 Q CB -0.468 28.241 28.738 -0.049 0.000 0.901 25 Q HN 0.381 nan 8.270 nan 0.000 0.429 26 V N 0.922 120.881 119.914 0.076 0.000 2.358 26 V HA -0.214 3.906 4.120 0.000 0.000 0.246 26 V C 2.328 178.529 176.094 0.179 0.000 1.047 26 V CA 1.233 63.602 62.300 0.114 0.000 1.035 26 V CB -0.513 31.363 31.823 0.090 0.000 0.658 26 V HN 0.240 nan 8.190 nan 0.000 0.452 27 I N 0.020 120.659 120.570 0.116 0.000 2.208 27 I HA -0.277 3.893 4.170 0.000 0.000 0.245 27 I C 2.722 178.903 176.117 0.107 0.000 1.097 27 I CA 1.909 63.274 61.300 0.109 0.000 1.363 27 I CB -0.361 37.673 38.000 0.057 0.000 1.051 27 I HN 0.319 nan 8.210 nan 0.000 0.413 28 S N 0.361 116.112 115.700 0.084 0.000 2.345 28 S HA -0.130 4.340 4.470 0.000 0.000 0.220 28 S C 2.194 176.864 174.600 0.117 0.000 1.031 28 S CA 1.299 59.541 58.200 0.069 0.000 0.996 28 S CB -0.245 62.980 63.200 0.041 0.000 0.882 28 S HN 0.468 nan 8.310 nan 0.000 0.445 29 A N 1.158 124.108 122.820 0.216 0.000 2.125 29 A HA -0.014 4.306 4.320 0.000 0.000 0.219 29 A C 2.168 180.091 177.584 0.566 0.000 1.156 29 A CA 1.053 53.344 52.037 0.424 0.000 0.671 29 A CB -0.464 18.805 19.000 0.449 0.000 0.794 29 A HN 0.567 nan 8.150 nan 0.000 0.459 30 R N -1.004 119.740 120.500 0.406 0.000 2.062 30 R HA -0.059 4.281 4.340 0.000 0.000 0.229 30 R C 2.520 178.852 176.300 0.054 0.000 1.128 30 R CA 1.431 57.667 56.100 0.227 0.000 0.960 30 R CB -0.234 30.191 30.300 0.208 0.000 0.855 30 R HN 0.598 nan 8.270 nan 0.000 0.432 31 R N 0.521 121.048 120.500 0.045 0.000 2.062 31 R HA -0.093 4.247 4.340 0.000 0.000 0.231 31 R C 2.141 178.393 176.300 -0.080 0.000 1.136 31 R CA 1.582 57.670 56.100 -0.019 0.000 0.948 31 R CB -0.302 29.988 30.300 -0.017 0.000 0.845 31 R HN 0.198 nan 8.270 nan 0.000 0.430 32 A N 0.115 122.854 122.820 -0.135 0.000 1.940 32 A HA -0.144 4.176 4.320 0.000 0.000 0.219 32 A C 1.383 178.617 177.584 -0.583 0.000 1.176 32 A CA 1.331 53.123 52.037 -0.408 0.000 0.631 32 A CB -0.417 18.227 19.000 -0.593 0.000 0.814 32 A HN 0.453 nan 8.150 nan 0.000 0.446 33 F N -1.629 118.316 119.950 -0.008 0.000 2.668 33 F HA 0.421 4.948 4.527 0.000 0.000 0.301 33 F C 1.408 177.131 175.800 -0.129 0.000 1.106 33 F CA 0.380 58.352 58.000 -0.046 0.000 1.289 33 F CB 0.029 39.029 39.000 0.000 0.000 1.006 33 F HN 0.287 nan 8.300 nan 0.000 0.535 34 R N 0.437 120.920 120.500 -0.028 0.000 3.092 34 R HA -0.117 4.223 4.340 0.000 0.000 0.245 34 R C -0.851 175.361 176.300 -0.146 0.000 0.881 34 R CA 0.902 56.957 56.100 -0.075 0.000 0.614 34 R CB -3.381 26.886 30.300 -0.054 0.000 1.128 34 R HN 0.149 nan 8.270 nan 0.000 0.483 35 V N 2.342 122.097 119.914 -0.264 0.000 2.334 35 V HA 0.447 4.567 4.120 0.000 0.000 0.281 35 V C 0.657 176.590 176.094 -0.268 0.000 1.016 35 V CA -0.541 61.512 62.300 -0.412 0.000 0.832 35 V CB 2.004 33.215 31.823 -1.021 0.000 0.999 35 V HN 0.733 nan 8.190 nan 0.000 0.439 36 S N 7.239 122.836 115.700 -0.171 0.000 2.564 36 S HA 0.193 4.663 4.470 0.000 0.000 0.278 36 S C -1.222 173.332 174.600 -0.077 0.000 1.333 36 S CA -0.730 57.411 58.200 -0.098 0.000 1.048 36 S CB 1.303 64.461 63.200 -0.071 0.000 0.900 36 S HN 0.599 nan 8.310 nan 0.000 0.505 37 P HA -0.180 nan 4.420 nan 0.000 0.219 37 P C -1.456 175.847 177.300 0.004 0.000 1.158 37 P CA 1.644 64.747 63.100 0.004 0.000 0.895 37 P CB -0.936 30.771 31.700 0.012 0.000 0.792 38 P HA -0.011 nan 4.420 nan 0.000 0.229 38 P C 0.340 177.626 177.300 -0.023 0.000 1.160 38 P CA 0.625 63.721 63.100 -0.006 0.000 0.777 38 P CB -0.076 31.618 31.700 -0.010 0.000 0.814 39 L N -0.544 120.648 121.223 -0.052 0.000 2.331 39 L HA 0.150 4.490 4.340 0.000 0.000 0.278 39 L C 1.529 178.335 176.870 -0.108 0.000 1.106 39 L CA 0.211 55.001 54.840 -0.084 0.000 0.824 39 L CB 0.808 42.795 42.059 -0.120 0.000 1.142 39 L HN -0.152 nan 8.230 nan 0.000 0.443 40 T N 0.086 114.560 114.554 -0.133 0.000 3.040 40 T HA 0.083 4.433 4.350 0.000 0.000 0.250 40 T C 0.430 175.004 174.700 -0.210 0.000 1.058 40 T CA 0.238 62.166 62.100 -0.287 0.000 0.988 40 T CB -0.016 68.680 68.868 -0.286 0.000 0.993 40 T HN 0.776 nan 8.240 nan 0.000 0.519 41 T N -1.407 113.087 114.554 -0.099 0.000 2.908 41 T HA 0.827 5.177 4.350 0.000 0.000 0.290 41 T C 0.174 174.834 174.700 -0.066 0.000 1.034 41 T CA -0.327 61.748 62.100 -0.042 0.000 1.010 41 T CB 2.218 71.058 68.868 -0.046 0.000 1.068 41 T HN 0.173 nan 8.240 nan 0.000 0.481 42 G N 0.822 109.611 108.800 -0.017 0.000 2.498 42 G HA2 0.532 4.492 3.960 0.000 0.000 0.181 42 G HA3 0.532 4.492 3.960 0.000 0.000 0.181 42 G C -3.136 171.746 174.900 -0.029 0.000 1.169 42 G CA -0.849 44.211 45.100 -0.068 0.000 0.992 42 G HN 0.736 nan 8.290 nan 0.000 0.490 43 P HA 0.257 nan 4.420 nan 0.000 0.265 43 P C -1.972 175.255 177.300 -0.121 0.000 1.193 43 P CA -0.802 62.247 63.100 -0.086 0.000 0.765 43 P CB 0.828 32.457 31.700 -0.119 0.000 0.823 44 P HA -0.216 nan 4.420 nan 0.000 0.217 44 P C 1.104 178.269 177.300 -0.225 0.000 1.148 44 P CA 1.477 64.499 63.100 -0.129 0.000 0.828 44 P CB 0.064 31.706 31.700 -0.096 0.000 0.783 45 E N -1.486 118.501 120.200 -0.356 0.000 2.058 45 E HA -0.190 4.160 4.350 0.000 0.000 0.194 45 E C 1.735 177.978 176.600 -0.596 0.000 0.997 45 E CA 1.137 57.208 56.400 -0.549 0.000 0.801 45 E CB -1.165 27.953 29.700 -0.970 0.000 0.746 45 E HN 0.298 nan 8.360 nan 0.000 0.450 46 F N 1.542 121.034 119.950 -0.762 0.000 2.128 46 F HA -0.077 4.450 4.527 0.000 0.000 0.295 46 F C 1.933 177.588 175.800 -0.242 0.000 1.100 46 F CA 1.400 59.147 58.000 -0.422 0.000 1.260 46 F CB -0.057 38.785 39.000 -0.262 0.000 1.009 46 F HN -0.067 nan 8.300 nan 0.000 0.476 47 E N 0.154 120.241 120.200 -0.188 0.000 2.118 47 E HA -0.255 4.095 4.350 0.000 0.000 0.195 47 E C 2.337 178.725 176.600 -0.353 0.000 0.992 47 E CA 1.360 57.629 56.400 -0.218 0.000 0.804 47 E CB -0.211 29.454 29.700 -0.060 0.000 0.741 47 E HN 0.467 nan 8.360 nan 0.000 0.458 48 R N 0.331 120.588 120.500 -0.405 0.000 2.073 48 R HA -0.124 4.216 4.340 0.000 0.000 0.234 48 R C 2.506 178.262 176.300 -0.907 0.000 1.134 48 R CA 1.173 56.892 56.100 -0.635 0.000 0.952 48 R CB -0.438 29.627 30.300 -0.392 0.000 0.850 48 R HN 0.042 nan 8.270 nan 0.000 0.433 49 V N 0.417 119.915 119.914 -0.694 0.000 2.233 49 V HA -0.325 3.795 4.120 0.000 0.000 0.247 49 V C 2.005 177.741 176.094 -0.597 0.000 1.050 49 V CA 2.114 63.996 62.300 -0.698 0.000 1.010 49 V CB -0.671 30.892 31.823 -0.434 0.000 0.637 49 V HN 0.344 nan 8.190 nan 0.000 0.444 50 Y N 1.074 120.925 120.300 -0.748 0.000 2.081 50 Y HA -0.278 4.272 4.550 -0.000 0.000 0.280 50 Y C 2.736 178.404 175.900 -0.387 0.000 1.163 50 Y CA 1.965 59.718 58.100 -0.578 0.000 1.135 50 Y CB -0.211 37.784 38.460 -0.775 0.000 0.970 50 Y HN 0.027 nan 8.280 nan 0.000 0.498 51 R N 0.602 120.875 120.500 -0.378 0.000 2.120 51 R HA -0.098 4.242 4.340 0.000 0.000 0.234 51 R C 2.428 178.497 176.300 -0.384 0.000 1.123 51 R CA 1.029 56.924 56.100 -0.342 0.000 0.975 51 R CB -1.382 28.794 30.300 -0.206 0.000 0.866 51 R HN 0.562 nan 8.270 nan 0.000 0.446 52 A N 1.204 123.602 122.820 -0.703 0.000 1.858 52 A HA -0.216 4.104 4.320 0.000 0.000 0.216 52 A C 2.163 179.732 177.584 -0.026 0.000 1.190 52 A CA 1.502 53.327 52.037 -0.355 0.000 0.617 52 A CB -0.580 17.924 19.000 -0.828 0.000 0.827 52 A HN 0.275 nan 8.150 nan 0.000 0.443 53 Q N 0.202 119.985 119.800 -0.027 0.000 2.077 53 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 53 Q C 2.083 178.030 176.000 -0.089 0.000 0.989 53 Q CA 2.569 58.365 55.803 -0.011 0.000 0.853 53 Q CB -0.507 28.207 28.738 -0.039 0.000 0.907 53 Q HN 0.391 nan 8.270 nan 0.000 0.418 54 V N 2.062 121.831 119.914 -0.242 0.000 2.515 54 V HA -0.203 3.917 4.120 0.000 0.000 0.250 54 V C 2.422 178.509 176.094 -0.012 0.000 1.058 54 V CA 1.853 64.035 62.300 -0.197 0.000 1.064 54 V CB -0.827 30.764 31.823 -0.387 0.000 0.675 54 V HN 0.491 nan 8.190 nan 0.000 0.461 55 N N -0.511 118.213 118.700 0.039 0.000 2.216 55 N HA -0.162 4.578 4.740 0.000 0.000 0.183 55 N C 1.883 177.443 175.510 0.084 0.000 1.017 55 N CA 1.736 54.850 53.050 0.108 0.000 0.861 55 N CB -0.039 38.542 38.487 0.157 0.000 0.986 55 N HN 0.473 nan 8.380 nan 0.000 0.428 56 C N 0.172 119.508 119.300 0.061 0.000 2.429 56 C HA 0.019 4.479 4.460 0.000 0.000 0.277 56 C C 3.029 178.157 174.990 0.229 0.000 1.262 56 C CA 0.570 59.652 59.018 0.106 0.000 1.733 56 C CB -1.053 26.763 27.740 0.126 0.000 2.010 56 C HN 0.467 nan 8.230 nan 0.000 0.483 57 S N 0.703 116.500 115.700 0.162 0.000 2.383 57 S HA -0.166 4.304 4.470 0.000 0.000 0.227 57 S C 1.817 176.554 174.600 0.228 0.000 1.026 57 S CA 1.680 59.974 58.200 0.156 0.000 0.981 57 S CB -0.418 62.818 63.200 0.060 0.000 0.818 57 S HN 0.872 nan 8.310 nan 0.000 0.472 58 E N -0.696 119.636 120.200 0.221 0.000 2.358 58 E HA -0.080 4.270 4.350 0.000 0.000 0.195 58 E C 1.091 177.804 176.600 0.189 0.000 1.010 58 E CA 0.790 57.301 56.400 0.185 0.000 0.856 58 E CB -0.292 29.497 29.700 0.148 0.000 0.795 58 E HN 0.539 nan 8.360 nan 0.000 0.504 59 Y N -0.586 119.796 120.300 0.137 0.000 2.510 59 Y HA 0.087 4.637 4.550 0.000 0.000 0.273 59 Y C 1.664 177.700 175.900 0.227 0.000 1.119 59 Y CA -0.039 58.146 58.100 0.141 0.000 1.286 59 Y CB -0.066 38.480 38.460 0.142 0.000 1.061 59 Y HN 0.061 nan 8.280 nan 0.000 0.542 60 F N 1.993 122.109 119.950 0.277 0.000 2.065 60 F HA -0.172 4.355 4.527 0.000 0.000 0.298 60 F C -0.772 175.169 175.800 0.236 0.000 1.112 60 F CA 1.405 59.575 58.000 0.283 0.000 1.212 60 F CB -1.501 37.634 39.000 0.225 0.000 0.975 60 F HN -0.011 nan 8.300 nan 0.000 0.476 61 P HA -0.159 nan 4.420 nan 0.000 0.216 61 P C 1.965 179.209 177.300 -0.093 0.000 1.150 61 P CA 1.383 64.470 63.100 -0.021 0.000 0.837 61 P CB -0.057 31.662 31.700 0.031 0.000 0.786 62 L N -1.885 119.293 121.223 -0.074 0.000 2.012 62 L HA -0.167 4.173 4.340 0.000 0.000 0.210 62 L C 2.347 179.119 176.870 -0.164 0.000 1.073 62 L CA 1.772 56.531 54.840 -0.136 0.000 0.748 62 L CB -1.417 40.531 42.059 -0.185 0.000 0.891 62 L HN -0.066 nan 8.230 nan 0.000 0.431 63 F N -0.338 119.422 119.950 -0.317 0.000 2.069 63 F HA -0.242 4.285 4.527 0.000 0.000 0.298 63 F C 2.146 177.745 175.800 -0.336 0.000 1.113 63 F CA 1.594 59.317 58.000 -0.462 0.000 1.214 63 F CB -0.430 38.223 39.000 -0.577 0.000 0.978 63 F HN -0.078 nan 8.300 nan 0.000 0.474 64 L N 0.325 121.184 121.223 -0.607 0.000 1.970 64 L HA -0.251 4.089 4.340 0.000 0.000 0.212 64 L C 2.928 179.656 176.870 -0.237 0.000 1.071 64 L CA 1.521 56.043 54.840 -0.529 0.000 0.751 64 L CB -1.479 40.370 42.059 -0.349 0.000 0.889 64 L HN 0.334 nan 8.230 nan 0.000 0.432 65 A N -0.211 122.498 122.820 -0.185 0.000 1.873 65 A HA -0.256 4.064 4.320 0.000 0.000 0.218 65 A C 2.338 179.868 177.584 -0.091 0.000 1.193 65 A CA 2.723 54.699 52.037 -0.101 0.000 0.629 65 A CB -1.144 17.793 19.000 -0.106 0.000 0.826 65 A HN 0.467 nan 8.150 nan 0.000 0.447 66 T N 0.056 114.507 114.554 -0.171 0.000 2.708 66 T HA -0.158 4.192 4.350 0.000 0.000 0.266 66 T C 1.852 176.446 174.700 -0.176 0.000 1.037 66 T CA 1.473 63.479 62.100 -0.157 0.000 1.146 66 T CB -0.526 68.233 68.868 -0.182 0.000 0.865 66 T HN 0.341 nan 8.240 nan 0.000 0.435 67 L N -0.126 120.887 121.223 -0.350 0.000 1.997 67 L HA -0.134 4.206 4.340 0.000 0.000 0.216 67 L C 2.125 178.805 176.870 -0.316 0.000 1.074 67 L CA 1.871 56.447 54.840 -0.441 0.000 0.763 67 L CB -0.757 40.801 42.059 -0.834 0.000 0.890 67 L HN 0.363 nan 8.230 nan 0.000 0.434 68 W N -1.189 119.981 121.300 -0.216 0.000 2.378 68 W HA -0.102 4.558 4.660 -0.000 0.000 0.313 68 W C 2.559 179.078 176.519 -0.000 0.000 1.197 68 W CA 1.605 58.889 57.345 -0.102 0.000 1.304 68 W CB -1.044 28.354 29.460 -0.103 0.000 1.148 68 W HN -0.086 nan 8.180 nan 0.000 0.494 69 V N 0.878 120.923 119.914 0.219 0.000 2.282 69 V HA -0.366 3.754 4.120 0.000 0.000 0.249 69 V C 2.329 178.567 176.094 0.240 0.000 1.057 69 V CA 2.275 64.705 62.300 0.216 0.000 1.032 69 V CB -1.688 30.167 31.823 0.053 0.000 0.645 69 V HN 0.252 nan 8.190 nan 0.000 0.447 70 A N 0.366 123.251 122.820 0.108 0.000 1.877 70 A HA -0.082 4.238 4.320 0.000 0.000 0.216 70 A C 2.443 180.125 177.584 0.163 0.000 1.186 70 A CA 1.945 54.052 52.037 0.117 0.000 0.620 70 A CB -1.304 17.691 19.000 -0.008 0.000 0.822 70 A HN 0.542 nan 8.150 nan 0.000 0.443 71 G N -0.331 108.491 108.800 0.037 0.000 2.422 71 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 71 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 71 G C 1.505 176.434 174.900 0.048 0.000 1.146 71 G CA 1.187 46.272 45.100 -0.025 0.000 0.769 71 G HN 0.477 nan 8.290 nan 0.000 0.547 72 I N -1.180 119.460 120.570 0.116 0.000 2.480 72 I HA 0.133 4.303 4.170 0.000 0.000 0.251 72 I C 1.679 177.758 176.117 -0.064 0.000 1.124 72 I CA 0.511 61.836 61.300 0.041 0.000 1.444 72 I CB 0.129 38.177 38.000 0.080 0.000 1.098 72 I HN 0.085 nan 8.210 nan 0.000 0.428 73 F N -1.622 118.389 119.950 0.101 0.000 2.721 73 F HA 0.116 4.643 4.527 0.000 0.000 0.301 73 F C 1.542 177.448 175.800 0.178 0.000 1.096 73 F CA 0.259 58.325 58.000 0.110 0.000 1.308 73 F CB 0.249 39.308 39.000 0.098 0.000 1.086 73 F HN -0.058 nan 8.300 nan 0.000 0.587 74 F N -1.394 118.673 119.950 0.195 0.000 2.463 74 F HA 0.323 4.850 4.527 0.000 0.000 0.271 74 F C -0.371 175.537 175.800 0.180 0.000 0.888 74 F CA 0.176 58.272 58.000 0.159 0.000 1.149 74 F CB 0.739 39.826 39.000 0.145 0.000 1.071 74 F HN -0.159 nan 8.300 nan 0.000 0.802 75 H N 0.313 119.540 119.070 0.262 0.000 3.179 75 H HA 0.159 4.715 4.556 0.000 0.000 0.301 75 H C 0.280 175.670 175.328 0.104 0.000 1.382 75 H CA -0.585 55.538 56.048 0.125 0.000 1.605 75 H CB 0.343 30.200 29.762 0.159 0.000 2.343 75 H HN 0.304 nan 8.280 nan 0.000 0.372 76 E N 2.855 122.979 120.200 -0.127 0.000 2.038 76 E HA -0.138 4.212 4.350 0.000 0.000 0.195 76 E C 1.739 178.112 176.600 -0.377 0.000 1.000 76 E CA 1.663 57.926 56.400 -0.229 0.000 0.803 76 E CB -0.159 29.442 29.700 -0.166 0.000 0.750 76 E HN 0.837 nan 8.360 nan 0.000 0.448 77 G N 0.630 109.006 108.800 -0.706 0.000 2.421 77 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 77 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 77 G C 1.647 176.355 174.900 -0.321 0.000 1.171 77 G CA 1.147 45.941 45.100 -0.509 0.000 0.775 77 G HN 0.430 nan 8.290 nan 0.000 0.543 78 A N 1.179 123.802 122.820 -0.328 0.000 1.877 78 A HA 0.277 4.597 4.320 0.000 0.000 0.216 78 A C 2.846 180.423 177.584 -0.013 0.000 1.186 78 A CA 2.339 54.394 52.037 0.030 0.000 0.620 78 A CB -0.898 18.302 19.000 0.334 0.000 0.822 78 A HN 0.813 nan 8.150 nan 0.000 0.443 79 A N -0.033 122.761 122.820 -0.044 0.000 1.883 79 A HA 0.109 4.429 4.320 0.000 0.000 0.217 79 A C 2.541 180.066 177.584 -0.098 0.000 1.186 79 A CA 2.365 54.355 52.037 -0.077 0.000 0.624 79 A CB -1.171 17.765 19.000 -0.106 0.000 0.822 79 A HN 1.143 nan 8.150 nan 0.000 0.444 80 A N -0.411 122.327 122.820 -0.137 0.000 1.940 80 A HA -0.077 4.243 4.320 0.000 0.000 0.219 80 A C 2.180 179.748 177.584 -0.026 0.000 1.176 80 A CA 1.572 53.543 52.037 -0.110 0.000 0.631 80 A CB -0.576 18.340 19.000 -0.140 0.000 0.814 80 A HN 0.487 nan 8.150 nan 0.000 0.446 81 L N -1.216 119.993 121.223 -0.024 0.000 2.056 81 L HA -0.215 4.125 4.340 0.000 0.000 0.207 81 L C 2.780 179.683 176.870 0.055 0.000 1.078 81 L CA 1.180 56.028 54.840 0.014 0.000 0.749 81 L CB -0.784 41.281 42.059 0.011 0.000 0.901 81 L HN 0.518 nan 8.230 nan 0.000 0.433 82 C N 0.266 119.599 119.300 0.054 0.000 2.413 82 C HA -0.165 4.295 4.460 0.000 0.000 0.277 82 C C 2.930 178.028 174.990 0.180 0.000 1.228 82 C CA 1.154 60.229 59.018 0.096 0.000 1.731 82 C CB -1.369 26.402 27.740 0.053 0.000 2.042 82 C HN 0.714 nan 8.230 nan 0.000 0.468 83 G N -0.085 108.830 108.800 0.191 0.000 2.476 83 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 83 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 83 G C 1.575 176.681 174.900 0.343 0.000 1.164 83 G CA 0.844 46.198 45.100 0.424 0.000 0.768 83 G HN 0.550 nan 8.290 nan 0.000 0.560 84 L N 0.029 121.372 121.223 0.199 0.000 2.012 84 L HA -0.134 4.206 4.340 0.000 0.000 0.210 84 L C 3.082 180.052 176.870 0.167 0.000 1.073 84 L CA 0.925 55.852 54.840 0.145 0.000 0.748 84 L CB -0.528 41.575 42.059 0.073 0.000 0.891 84 L HN 0.136 nan 8.230 nan 0.000 0.431 85 V N -0.850 119.165 119.914 0.167 0.000 2.287 85 V HA -0.364 3.756 4.120 0.000 0.000 0.248 85 V C 2.180 178.408 176.094 0.223 0.000 1.053 85 V CA 2.145 64.557 62.300 0.186 0.000 1.027 85 V CB -0.733 31.183 31.823 0.156 0.000 0.646 85 V HN 0.443 nan 8.190 nan 0.000 0.447 86 Y N 0.361 120.724 120.300 0.104 0.000 2.097 86 Y HA -0.250 4.300 4.550 0.000 0.000 0.282 86 Y C 2.293 178.183 175.900 -0.017 0.000 1.152 86 Y CA 1.834 59.962 58.100 0.047 0.000 1.136 86 Y CB -0.321 38.175 38.460 0.060 0.000 0.975 86 Y HN 0.118 nan 8.280 nan 0.000 0.498 87 L N -1.050 120.206 121.223 0.054 0.000 2.042 87 L HA -0.251 4.089 4.340 0.000 0.000 0.210 87 L C 2.405 179.260 176.870 -0.024 0.000 1.076 87 L CA 1.810 56.605 54.840 -0.076 0.000 0.749 87 L CB -0.755 41.304 42.059 0.000 0.000 0.893 87 L HN 0.344 nan 8.230 nan 0.000 0.432 88 F N 0.627 120.540 119.950 -0.062 0.000 2.113 88 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 88 F C 2.442 178.220 175.800 -0.037 0.000 1.103 88 F CA 1.174 59.153 58.000 -0.034 0.000 1.248 88 F CB -0.337 38.658 39.000 -0.009 0.000 0.999 88 F HN -0.009 nan 8.300 nan 0.000 0.475 89 A N 0.692 123.474 122.820 -0.063 0.000 1.940 89 A HA -0.189 4.131 4.320 0.000 0.000 0.219 89 A C 2.345 179.792 177.584 -0.228 0.000 1.176 89 A CA 1.471 53.411 52.037 -0.161 0.000 0.631 89 A CB -0.636 18.320 19.000 -0.075 0.000 0.814 89 A HN 0.318 nan 8.150 nan 0.000 0.446 90 R N -1.013 119.301 120.500 -0.309 0.000 2.092 90 R HA -0.080 4.260 4.340 0.000 0.000 0.231 90 R C 2.104 178.451 176.300 0.077 0.000 1.119 90 R CA 1.417 57.383 56.100 -0.223 0.000 0.970 90 R CB -1.085 28.989 30.300 -0.377 0.000 0.864 90 R HN 0.581 nan 8.270 nan 0.000 0.440 91 L N 1.184 122.451 121.223 0.074 0.000 2.046 91 L HA -0.144 4.196 4.340 0.000 0.000 0.208 91 L C 2.232 179.130 176.870 0.046 0.000 1.077 91 L CA 1.676 56.635 54.840 0.199 0.000 0.747 91 L CB -0.186 41.881 42.059 0.012 0.000 0.896 91 L HN -0.040 nan 8.230 nan 0.000 0.432 92 R N -1.791 118.598 120.500 -0.185 0.000 2.096 92 R HA -0.208 4.132 4.340 0.000 0.000 0.235 92 R C 2.232 178.490 176.300 -0.070 0.000 1.127 92 R CA 1.810 57.803 56.100 -0.179 0.000 0.968 92 R CB -0.795 29.331 30.300 -0.291 0.000 0.861 92 R HN 0.505 nan 8.270 nan 0.000 0.440 93 Y N 0.508 120.711 120.300 -0.162 0.000 2.145 93 Y HA -0.280 4.270 4.550 0.000 0.000 0.286 93 Y C 2.004 177.836 175.900 -0.112 0.000 1.145 93 Y CA 1.618 59.620 58.100 -0.164 0.000 1.148 93 Y CB -0.414 37.921 38.460 -0.208 0.000 0.981 93 Y HN 0.010 nan 8.280 nan 0.000 0.507 94 F N 1.148 120.989 119.950 -0.182 0.000 2.161 94 F HA -0.241 4.286 4.527 -0.000 0.000 0.300 94 F C 2.240 177.878 175.800 -0.270 0.000 1.089 94 F CA 2.167 59.940 58.000 -0.377 0.000 1.282 94 F CB -0.371 38.183 39.000 -0.744 0.000 1.010 94 F HN 0.181 nan 8.300 nan 0.000 0.485 95 Q N -0.428 119.352 119.800 -0.033 0.000 2.096 95 Q HA -0.016 4.324 4.340 0.000 0.000 0.197 95 Q C 2.563 178.465 176.000 -0.164 0.000 0.964 95 Q CA 1.052 56.818 55.803 -0.061 0.000 0.838 95 Q CB -0.693 28.081 28.738 0.060 0.000 0.906 95 Q HN 0.555 nan 8.270 nan 0.000 0.444 96 G N 0.400 109.092 108.800 -0.181 0.000 2.459 96 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 96 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 96 G C 1.167 175.931 174.900 -0.227 0.000 1.183 96 G CA 0.734 45.717 45.100 -0.195 0.000 0.776 96 G HN 0.271 nan 8.290 nan 0.000 0.552 97 Y N 2.167 122.147 120.300 -0.533 0.000 2.114 97 Y HA -0.141 4.409 4.550 0.000 0.000 0.282 97 Y C 3.019 178.634 175.900 -0.475 0.000 1.165 97 Y CA 0.898 58.653 58.100 -0.576 0.000 1.148 97 Y CB -0.890 37.071 38.460 -0.831 0.000 0.972 97 Y HN 0.265 nan 8.280 nan 0.000 0.504 98 A N 0.030 122.621 122.820 -0.383 0.000 1.940 98 A HA -0.200 4.120 4.320 0.000 0.000 0.219 98 A C 2.469 179.919 177.584 -0.224 0.000 1.176 98 A CA 1.681 53.467 52.037 -0.419 0.000 0.631 98 A CB -0.557 18.143 19.000 -0.500 0.000 0.814 98 A HN 0.462 nan 8.150 nan 0.000 0.446 99 R N -0.165 120.239 120.500 -0.160 0.000 2.065 99 R HA 0.013 4.353 4.340 0.000 0.000 0.224 99 R C 0.521 176.766 176.300 -0.091 0.000 1.161 99 R CA 1.421 57.460 56.100 -0.102 0.000 0.923 99 R CB -0.228 30.023 30.300 -0.082 0.000 0.822 99 R HN 0.627 nan 8.270 nan 0.000 0.437 100 S N -2.137 113.509 115.700 -0.090 0.000 2.546 100 S HA 0.475 4.945 4.470 0.000 0.000 0.274 100 S C 0.023 174.561 174.600 -0.102 0.000 1.121 100 S CA -0.492 57.662 58.200 -0.077 0.000 0.887 100 S CB 2.130 65.287 63.200 -0.071 0.000 1.094 100 S HN 0.285 nan 8.310 nan 0.000 0.474 101 A N 0.838 123.607 122.820 -0.085 0.000 2.259 101 A HA -0.021 4.299 4.320 0.000 0.000 0.212 101 A C 1.904 179.318 177.584 -0.283 0.000 1.178 101 A CA 1.699 53.606 52.037 -0.216 0.000 0.734 101 A CB -0.755 18.178 19.000 -0.111 0.000 0.774 101 A HN 0.915 nan 8.150 nan 0.000 0.481 102 Q N -0.292 119.395 119.800 -0.188 0.000 2.259 102 Q HA 0.160 4.500 4.340 0.000 0.000 0.201 102 Q C 1.434 177.325 176.000 -0.182 0.000 0.938 102 Q CA 1.073 56.779 55.803 -0.160 0.000 0.872 102 Q CB -0.488 28.193 28.738 -0.095 0.000 0.971 102 Q HN 0.525 nan 8.270 nan 0.000 0.494 103 L N 0.988 122.102 121.223 -0.182 0.000 2.622 103 L HA 0.044 4.384 4.340 0.000 0.000 0.233 103 L C 1.711 178.435 176.870 -0.243 0.000 1.156 103 L CA 0.739 55.477 54.840 -0.169 0.000 0.866 103 L CB -0.186 41.794 42.059 -0.131 0.000 0.980 103 L HN 0.288 nan 8.230 nan 0.000 0.448 104 R N -0.727 119.547 120.500 -0.377 0.000 2.246 104 R HA 0.020 4.360 4.340 0.000 0.000 0.199 104 R C 1.824 177.907 176.300 -0.362 0.000 0.984 104 R CA 0.471 56.261 56.100 -0.517 0.000 1.015 104 R CB -0.565 29.116 30.300 -1.031 0.000 0.930 104 R HN 0.193 nan 8.270 nan 0.000 0.475 105 L N 0.721 121.730 121.223 -0.356 0.000 1.994 105 L HA -0.134 4.206 4.340 0.000 0.000 0.208 105 L C 2.606 179.098 176.870 -0.630 0.000 1.071 105 L CA 1.751 56.295 54.840 -0.492 0.000 0.745 105 L CB -0.801 41.077 42.059 -0.301 0.000 0.892 105 L HN 0.453 nan 8.230 nan 0.000 0.431 106 A N 0.570 123.247 122.820 -0.239 0.000 1.859 106 A HA -0.171 4.149 4.320 0.000 0.000 0.217 106 A C -0.057 177.499 177.584 -0.048 0.000 1.198 106 A CA 2.045 54.062 52.037 -0.033 0.000 0.629 106 A CB -2.002 17.015 19.000 0.028 0.000 0.830 106 A HN 0.308 nan 8.150 nan 0.000 0.446 107 P HA -0.117 nan 4.420 nan 0.000 0.218 107 P C 1.620 178.893 177.300 -0.045 0.000 1.149 107 P CA 0.824 63.905 63.100 -0.033 0.000 0.817 107 P CB -0.103 31.578 31.700 -0.032 0.000 0.785 108 L N -1.334 119.837 121.223 -0.087 0.000 2.042 108 L HA -0.198 4.142 4.340 0.000 0.000 0.210 108 L C 2.294 179.091 176.870 -0.121 0.000 1.076 108 L CA 1.861 56.591 54.840 -0.183 0.000 0.749 108 L CB -1.313 40.605 42.059 -0.235 0.000 0.893 108 L HN -0.019 nan 8.230 nan 0.000 0.432 109 Y N -0.755 119.559 120.300 0.023 0.000 2.145 109 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 109 Y C 2.564 178.506 175.900 0.069 0.000 1.145 109 Y CA 0.704 58.836 58.100 0.054 0.000 1.148 109 Y CB -0.752 37.740 38.460 0.053 0.000 0.981 109 Y HN 0.340 nan 8.280 nan 0.000 0.507 110 A N 0.494 123.434 122.820 0.200 0.000 1.873 110 A HA -0.299 4.021 4.320 0.000 0.000 0.218 110 A C 2.444 180.104 177.584 0.126 0.000 1.193 110 A CA 2.555 54.680 52.037 0.147 0.000 0.629 110 A CB -1.307 17.757 19.000 0.105 0.000 0.826 110 A HN 0.535 nan 8.150 nan 0.000 0.447 111 S N 0.137 115.862 115.700 0.042 0.000 2.382 111 S HA 0.005 4.475 4.470 0.000 0.000 0.228 111 S C 2.108 176.816 174.600 0.181 0.000 1.027 111 S CA 1.536 59.748 58.200 0.020 0.000 0.991 111 S CB -0.760 62.279 63.200 -0.269 0.000 0.823 111 S HN 1.016 nan 8.310 nan 0.000 0.469 112 A N 2.089 124.990 122.820 0.135 0.000 1.902 112 A HA -0.023 4.297 4.320 0.000 0.000 0.217 112 A C 2.394 180.133 177.584 0.259 0.000 1.181 112 A CA 1.440 53.573 52.037 0.160 0.000 0.623 112 A CB -0.711 18.434 19.000 0.242 0.000 0.818 112 A HN 0.565 nan 8.150 nan 0.000 0.443 113 R N -0.718 119.960 120.500 0.297 0.000 2.070 113 R HA -0.117 4.223 4.340 0.000 0.000 0.232 113 R C 2.546 179.002 176.300 0.260 0.000 1.138 113 R CA 1.407 57.689 56.100 0.303 0.000 0.936 113 R CB -0.487 29.942 30.300 0.215 0.000 0.839 113 R HN 0.504 nan 8.270 nan 0.000 0.429 114 A N 0.796 123.751 122.820 0.226 0.000 1.917 114 A HA -0.208 4.112 4.320 0.000 0.000 0.219 114 A C 2.079 179.774 177.584 0.186 0.000 1.182 114 A CA 1.391 53.558 52.037 0.216 0.000 0.633 114 A CB -0.588 18.573 19.000 0.268 0.000 0.819 114 A HN 0.299 nan 8.150 nan 0.000 0.448 115 L N -2.082 119.247 121.223 0.177 0.000 2.093 115 L HA -0.075 4.265 4.340 0.000 0.000 0.208 115 L C 2.254 179.106 176.870 -0.031 0.000 1.085 115 L CA 1.532 56.370 54.840 -0.005 0.000 0.755 115 L CB -0.388 41.624 42.059 -0.079 0.000 0.904 115 L HN 0.630 nan 8.230 nan 0.000 0.435 116 W N -1.421 119.924 121.300 0.075 0.000 2.381 116 W HA -0.219 4.441 4.660 0.000 0.000 0.301 116 W C 2.350 178.871 176.519 0.004 0.000 1.205 116 W CA 0.474 57.842 57.345 0.038 0.000 1.285 116 W CB -0.223 29.266 29.460 0.048 0.000 1.133 116 W HN 0.160 nan 8.180 nan 0.000 0.521 117 L N 0.417 121.788 121.223 0.248 0.000 2.012 117 L HA -0.207 4.133 4.340 0.000 0.000 0.210 117 L C 2.145 179.030 176.870 0.025 0.000 1.073 117 L CA 1.855 56.759 54.840 0.107 0.000 0.748 117 L CB -1.289 40.817 42.059 0.078 0.000 0.891 117 L HN 0.024 nan 8.230 nan 0.000 0.431 118 L N -1.671 119.563 121.223 0.019 0.000 2.013 118 L HA -0.280 4.060 4.340 0.000 0.000 0.212 118 L C 2.442 179.290 176.870 -0.036 0.000 1.073 118 L CA 1.496 56.310 54.840 -0.043 0.000 0.753 118 L CB -0.562 41.460 42.059 -0.062 0.000 0.890 118 L HN 0.136 nan 8.230 nan 0.000 0.432 119 V N -0.420 119.509 119.914 0.025 0.000 2.295 119 V HA -0.332 3.788 4.120 0.000 0.000 0.246 119 V C 2.675 178.808 176.094 0.064 0.000 1.049 119 V CA 1.809 64.147 62.300 0.064 0.000 1.024 119 V CB -0.931 31.002 31.823 0.184 0.000 0.648 119 V HN 0.532 nan 8.190 nan 0.000 0.447 120 A N -0.218 122.648 122.820 0.077 0.000 1.883 120 A HA -0.180 4.140 4.320 0.000 0.000 0.217 120 A C 2.214 179.751 177.584 -0.078 0.000 1.186 120 A CA 1.952 53.999 52.037 0.017 0.000 0.624 120 A CB -0.544 18.464 19.000 0.013 0.000 0.822 120 A HN 0.501 nan 8.150 nan 0.000 0.444 121 L N -0.901 120.201 121.223 -0.201 0.000 1.994 121 L HA -0.209 4.131 4.340 0.000 0.000 0.208 121 L C 3.155 179.938 176.870 -0.145 0.000 1.071 121 L CA 1.230 55.786 54.840 -0.473 0.000 0.745 121 L CB -0.828 40.831 42.059 -0.667 0.000 0.892 121 L HN 0.443 nan 8.230 nan 0.000 0.431 122 A N 0.164 122.955 122.820 -0.047 0.000 1.948 122 A HA -0.253 4.067 4.320 0.000 0.000 0.220 122 A C 2.518 180.132 177.584 0.050 0.000 1.177 122 A CA 2.088 54.147 52.037 0.036 0.000 0.636 122 A CB -0.728 18.270 19.000 -0.003 0.000 0.815 122 A HN 0.463 nan 8.150 nan 0.000 0.449 123 A N -0.162 122.679 122.820 0.035 0.000 1.858 123 A HA -0.032 4.288 4.320 0.000 0.000 0.216 123 A C 2.188 179.834 177.584 0.104 0.000 1.190 123 A CA 1.502 53.569 52.037 0.051 0.000 0.617 123 A CB -0.690 18.335 19.000 0.043 0.000 0.827 123 A HN 0.486 nan 8.150 nan 0.000 0.443 124 L N -0.609 120.693 121.223 0.131 0.000 1.989 124 L HA -0.160 4.180 4.340 0.000 0.000 0.211 124 L C 2.885 179.930 176.870 0.292 0.000 1.071 124 L CA 1.363 56.332 54.840 0.215 0.000 0.749 124 L CB -1.262 40.971 42.059 0.290 0.000 0.890 124 L HN 0.489 nan 8.230 nan 0.000 0.431 125 G N 0.138 109.182 108.800 0.407 0.000 2.469 125 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 125 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 125 G C 1.673 176.783 174.900 0.350 0.000 1.136 125 G CA 0.733 46.084 45.100 0.420 0.000 0.759 125 G HN 0.232 nan 8.290 nan 0.000 0.562 126 L N -0.387 120.972 121.223 0.227 0.000 2.109 126 L HA 0.118 4.458 4.340 0.000 0.000 0.207 126 L C 2.878 179.970 176.870 0.369 0.000 1.086 126 L CA 0.291 55.253 54.840 0.202 0.000 0.760 126 L CB -0.210 41.871 42.059 0.037 0.000 0.910 126 L HN 0.204 nan 8.230 nan 0.000 0.437 127 L N -0.579 120.798 121.223 0.257 0.000 2.027 127 L HA -0.174 4.166 4.340 0.000 0.000 0.206 127 L C 2.852 179.860 176.870 0.229 0.000 1.074 127 L CA 1.130 56.110 54.840 0.233 0.000 0.745 127 L CB -0.722 41.427 42.059 0.150 0.000 0.898 127 L HN 0.227 nan 8.230 nan 0.000 0.433 128 A N -0.547 122.397 122.820 0.207 0.000 1.986 128 A HA -0.319 4.001 4.320 0.000 0.000 0.220 128 A C 2.061 179.729 177.584 0.139 0.000 1.171 128 A CA 2.227 54.355 52.037 0.151 0.000 0.640 128 A CB -0.848 18.233 19.000 0.135 0.000 0.811 128 A HN 0.599 nan 8.150 nan 0.000 0.451 129 H N -2.315 116.816 119.070 0.103 0.000 2.343 129 H HA 0.047 4.603 4.556 0.000 0.000 0.303 129 H C 1.484 176.736 175.328 -0.127 0.000 1.068 129 H CA 1.792 57.821 56.048 -0.030 0.000 1.359 129 H CB -0.183 29.546 29.762 -0.055 0.000 1.402 129 H HN 0.430 nan 8.280 nan 0.000 0.515 130 F N -0.766 119.288 119.950 0.172 0.000 2.512 130 F HA 0.040 4.566 4.527 0.000 0.000 0.296 130 F C 2.050 177.861 175.800 0.018 0.000 1.110 130 F CA 0.132 58.189 58.000 0.094 0.000 1.446 130 F CB 0.003 39.091 39.000 0.147 0.000 1.092 130 F HN 0.191 nan 8.300 nan 0.000 0.554 131 L N 1.615 122.940 121.223 0.169 0.000 2.027 131 L HA -0.047 4.293 4.340 0.000 0.000 0.206 131 L C -0.394 176.505 176.870 0.048 0.000 1.074 131 L CA 1.826 56.728 54.840 0.104 0.000 0.745 131 L CB -1.574 40.539 42.059 0.089 0.000 0.898 131 L HN -0.125 nan 8.230 nan 0.000 0.433 132 P HA -0.156 nan 4.420 nan 0.000 0.216 132 P C 1.450 178.743 177.300 -0.012 0.000 1.153 132 P CA 1.968 65.061 63.100 -0.011 0.000 0.848 132 P CB -0.162 31.514 31.700 -0.039 0.000 0.787 133 A N 0.608 123.412 122.820 -0.026 0.000 1.940 133 A HA -0.129 4.191 4.320 0.000 0.000 0.219 133 A C 2.492 180.092 177.584 0.027 0.000 1.176 133 A CA 2.436 54.467 52.037 -0.010 0.000 0.631 133 A CB -1.526 17.460 19.000 -0.022 0.000 0.814 133 A HN 0.259 nan 8.150 nan 0.000 0.446 134 A N -0.881 121.969 122.820 0.051 0.000 1.873 134 A HA 0.040 4.360 4.320 0.000 0.000 0.215 134 A C 2.105 179.709 177.584 0.032 0.000 1.186 134 A CA 1.544 53.613 52.037 0.054 0.000 0.616 134 A CB -0.611 18.432 19.000 0.072 0.000 0.823 134 A HN 0.483 nan 8.150 nan 0.000 0.442 135 L N -0.130 121.109 121.223 0.027 0.000 2.131 135 L HA -0.160 4.180 4.340 0.000 0.000 0.210 135 L C 3.104 179.981 176.870 0.011 0.000 1.092 135 L CA 2.208 57.059 54.840 0.018 0.000 0.759 135 L CB -0.553 41.515 42.059 0.015 0.000 0.903 135 L HN 0.481 nan 8.230 nan 0.000 0.435 136 R N -0.517 119.988 120.500 0.008 0.000 2.075 136 R HA 0.028 4.368 4.340 0.000 0.000 0.232 136 R C 2.243 178.547 176.300 0.007 0.000 1.126 136 R CA 1.538 57.641 56.100 0.004 0.000 0.963 136 R CB -1.841 28.458 30.300 -0.002 0.000 0.858 136 R HN 0.549 nan 8.270 nan 0.000 0.435 137 A N 0.571 123.399 122.820 0.013 0.000 1.969 137 A HA 0.339 4.659 4.320 0.000 0.000 0.218 137 A C 2.761 180.352 177.584 0.013 0.000 1.169 137 A CA 1.554 53.599 52.037 0.014 0.000 0.635 137 A CB -0.615 18.397 19.000 0.021 0.000 0.810 137 A HN 0.861 nan 8.150 nan 0.000 0.445 138 A N -0.027 122.801 122.820 0.013 0.000 1.873 138 A HA 0.008 4.328 4.320 0.000 0.000 0.215 138 A C 2.101 179.690 177.584 0.008 0.000 1.186 138 A CA 1.367 53.410 52.037 0.011 0.000 0.616 138 A CB -0.568 18.439 19.000 0.013 0.000 0.823 138 A HN 0.445 nan 8.150 nan 0.000 0.442 139 L N -0.564 120.664 121.223 0.007 0.000 2.141 139 L HA -0.126 4.214 4.340 0.000 0.000 0.209 139 L C 2.506 179.378 176.870 0.004 0.000 1.094 139 L CA 0.674 55.517 54.840 0.005 0.000 0.763 139 L CB -0.538 41.523 42.059 0.004 0.000 0.908 139 L HN 0.380 nan 8.230 nan 0.000 0.437 140 L N -0.239 120.987 121.223 0.005 0.000 2.079 140 L HA -0.176 4.164 4.340 0.000 0.000 0.210 140 L C 2.563 179.436 176.870 0.005 0.000 1.081 140 L CA 1.494 56.337 54.840 0.004 0.000 0.752 140 L CB -0.837 41.225 42.059 0.005 0.000 0.896 140 L HN 0.330 nan 8.230 nan 0.000 0.433 141 G N -0.773 108.030 108.800 0.005 0.000 2.394 141 G HA2 -0.267 3.693 3.960 0.000 0.000 0.215 141 G HA3 -0.267 3.693 3.960 0.000 0.000 0.215 141 G C 1.884 176.786 174.900 0.004 0.000 1.165 141 G CA 0.861 45.964 45.100 0.005 0.000 0.784 141 G HN 0.394 nan 8.290 nan 0.000 0.535 142 R N -0.168 120.335 120.500 0.004 0.000 2.189 142 R HA 0.478 4.818 4.340 0.000 0.000 0.218 142 R C 2.717 179.018 176.300 0.003 0.000 1.074 142 R CA 1.623 57.725 56.100 0.003 0.000 0.991 142 R CB -1.485 28.817 30.300 0.004 0.000 0.883 142 R HN 0.752 nan 8.270 nan 0.000 0.457 143 L N -0.419 120.806 121.223 0.002 0.000 2.209 143 L HA 0.329 4.669 4.340 0.000 0.000 0.207 143 L C 2.896 179.767 176.870 0.002 0.000 1.094 143 L CA 1.837 56.678 54.840 0.002 0.000 0.790 143 L CB -1.814 40.246 42.059 0.001 0.000 0.932 143 L HN 0.676 nan 8.230 nan 0.000 0.447 144 R N 0.126 120.628 120.500 0.002 0.000 2.120 144 R HA -0.061 4.279 4.340 0.000 0.000 0.234 144 R C 2.385 178.686 176.300 0.002 0.000 1.123 144 R CA 2.838 58.940 56.100 0.002 0.000 0.975 144 R CB -2.071 28.230 30.300 0.002 0.000 0.866 144 R HN 0.822 nan 8.270 nan 0.000 0.446 145 T N 0.003 114.558 114.554 0.002 0.000 2.770 145 T HA 0.283 4.633 4.350 0.000 0.000 0.263 145 T C 2.548 177.249 174.700 0.001 0.000 1.039 145 T CA 2.864 64.965 62.100 0.002 0.000 1.142 145 T CB -0.544 68.325 68.868 0.002 0.000 0.868 145 T HN 0.786 nan 8.240 nan 0.000 0.435 146 L N 0.299 121.523 121.223 0.001 0.000 2.201 146 L HA 0.632 4.972 4.340 0.000 0.000 0.212 146 L C 1.949 178.819 176.870 0.001 0.000 1.105 146 L CA 1.753 56.593 54.840 0.001 0.000 0.775 146 L CB -1.947 40.113 42.059 0.001 0.000 0.913 146 L HN 0.852 nan 8.230 nan 0.000 0.440 147 L N 0.000 121.223 121.223 0.001 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.840 54.840 0.001 0.000 0.813 147 L CB 0.000 42.059 42.059 0.000 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502