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 2fe7_1_A DATA FIRST_RESID 3 DATA SEQUENCE LEIRPAVPAD AEQILAFIIE LADYERARHE VVTDVEGIRR SLFAEGSPTR DATA SEQUENCE ALMCLSEGRP IGYAVFFYSY STWLGRNGIY LEDLYVTPEY RXXGAGRRLL DATA SEQUENCE RELAREAVAN DCGRLEWSVL DWNQPAIDFY RSIGALPQDE WVRYRLDGEA DATA SEQUENCE LRKMAE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.862 176.870 -0.013 0.000 1.165 3 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 3 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 4 E N 2.231 122.422 120.200 -0.014 0.000 2.171 4 E HA 0.611 4.961 4.350 -0.001 0.000 0.271 4 E C -1.484 175.115 176.600 -0.001 0.000 0.916 4 E CA -0.860 55.538 56.400 -0.004 0.000 0.774 4 E CB 1.727 31.429 29.700 0.003 0.000 1.128 4 E HN 0.569 nan 8.360 nan 0.000 0.403 5 I N 5.070 125.643 120.570 0.005 0.000 2.354 5 I HA 0.410 4.579 4.170 -0.001 0.000 0.292 5 I C 0.046 176.184 176.117 0.035 0.000 0.989 5 I CA -0.574 60.736 61.300 0.016 0.000 1.188 5 I CB 0.963 38.962 38.000 -0.001 0.000 1.342 5 I HN 0.642 nan 8.210 nan 0.000 0.457 6 R N 5.411 125.947 120.500 0.059 0.000 2.740 6 R HA 0.739 5.078 4.340 -0.001 0.000 0.273 6 R C -3.166 173.201 176.300 0.112 0.000 0.998 6 R CA -1.878 54.266 56.100 0.074 0.000 0.900 6 R CB 1.335 31.672 30.300 0.061 0.000 1.223 6 R HN 0.142 nan 8.270 nan 0.000 0.466 7 P HA 0.025 nan 4.420 nan 0.000 0.265 7 P C -0.592 176.810 177.300 0.169 0.000 1.193 7 P CA 0.076 63.273 63.100 0.162 0.000 0.765 7 P CB 0.755 32.542 31.700 0.145 0.000 0.823 8 A N 3.142 126.099 122.820 0.228 0.000 2.407 8 A HA 0.480 4.800 4.320 -0.001 0.000 0.248 8 A C 0.285 178.048 177.584 0.298 0.000 1.082 8 A CA -0.153 52.050 52.037 0.276 0.000 0.785 8 A CB -0.089 19.152 19.000 0.402 0.000 1.020 8 A HN 0.466 nan 8.150 nan 0.000 0.489 9 V N -0.924 119.049 119.914 0.098 0.000 3.046 9 V HA 0.572 4.691 4.120 -0.001 0.000 0.316 9 V C -2.354 173.315 176.094 -0.708 0.000 1.104 9 V CA -1.999 60.234 62.300 -0.112 0.000 1.006 9 V CB 1.264 33.039 31.823 -0.081 0.000 1.058 9 V HN 0.576 nan 8.190 nan 0.000 0.440 10 P HA -0.138 nan 4.420 nan 0.000 0.217 10 P C 1.484 178.395 177.300 -0.648 0.000 1.148 10 P CA 2.384 64.789 63.100 -1.158 0.000 0.828 10 P CB 0.033 31.434 31.700 -0.499 0.000 0.783 11 A N -0.399 122.194 122.820 -0.379 0.000 2.070 11 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 11 A C 1.768 179.238 177.584 -0.190 0.000 1.159 11 A CA 1.567 53.470 52.037 -0.222 0.000 0.656 11 A CB -1.040 17.874 19.000 -0.143 0.000 0.800 11 A HN 0.120 nan 8.150 nan 0.000 0.453 12 D N 0.008 120.277 120.400 -0.217 0.000 2.363 12 D HA 0.128 4.768 4.640 -0.001 0.000 0.220 12 D C 2.040 178.304 176.300 -0.061 0.000 0.994 12 D CA 0.874 54.816 54.000 -0.097 0.000 0.890 12 D CB -0.115 40.694 40.800 0.014 0.000 0.906 12 D HN 0.446 nan 8.370 nan 0.000 0.530 13 A N 1.360 124.122 122.820 -0.098 0.000 1.892 13 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 13 A C 2.106 179.680 177.584 -0.018 0.000 1.188 13 A CA 1.452 53.517 52.037 0.047 0.000 0.631 13 A CB -0.489 18.537 19.000 0.044 0.000 0.822 13 A HN 0.181 nan 8.150 nan 0.000 0.447 14 E N -1.339 118.819 120.200 -0.071 0.000 2.058 14 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 14 E C 2.321 178.823 176.600 -0.163 0.000 0.997 14 E CA 1.659 58.001 56.400 -0.097 0.000 0.801 14 E CB -0.112 29.531 29.700 -0.095 0.000 0.746 14 E HN 0.677 nan 8.360 nan 0.000 0.450 15 Q N 0.850 120.525 119.800 -0.208 0.000 2.079 15 Q HA -0.109 4.230 4.340 -0.001 0.000 0.200 15 Q C 1.919 177.631 176.000 -0.480 0.000 0.974 15 Q CA 1.243 56.812 55.803 -0.392 0.000 0.840 15 Q CB -0.219 28.304 28.738 -0.358 0.000 0.898 15 Q HN 0.316 nan 8.270 nan 0.000 0.430 16 I N -0.108 120.315 120.570 -0.246 0.000 2.163 16 I HA -0.280 3.889 4.170 -0.001 0.000 0.243 16 I C 2.075 178.022 176.117 -0.283 0.000 1.085 16 I CA 0.960 62.112 61.300 -0.246 0.000 1.347 16 I CB -0.396 37.586 38.000 -0.031 0.000 1.044 16 I HN 0.286 nan 8.210 nan 0.000 0.408 17 L N 1.148 122.274 121.223 -0.161 0.000 2.046 17 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 17 L C 2.574 179.366 176.870 -0.130 0.000 1.077 17 L CA 2.119 56.891 54.840 -0.114 0.000 0.747 17 L CB -0.795 41.227 42.059 -0.061 0.000 0.896 17 L HN 0.199 nan 8.230 nan 0.000 0.432 18 A N -0.843 121.869 122.820 -0.180 0.000 1.908 18 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 18 A C 2.107 179.647 177.584 -0.073 0.000 1.181 18 A CA 2.034 53.978 52.037 -0.155 0.000 0.627 18 A CB -1.014 17.843 19.000 -0.239 0.000 0.818 18 A HN 0.456 nan 8.150 nan 0.000 0.445 19 F N -0.194 119.622 119.950 -0.224 0.000 2.146 19 F HA -0.046 4.480 4.527 -0.001 0.000 0.298 19 F C 2.212 177.777 175.800 -0.391 0.000 1.096 19 F CA 0.279 58.092 58.000 -0.313 0.000 1.275 19 F CB -0.935 37.827 39.000 -0.398 0.000 1.008 19 F HN 0.115 nan 8.300 nan 0.000 0.480 20 I N -0.189 120.278 120.570 -0.171 0.000 2.151 20 I HA -0.350 3.819 4.170 -0.001 0.000 0.243 20 I C 2.391 178.493 176.117 -0.025 0.000 1.080 20 I CA 1.497 62.783 61.300 -0.024 0.000 1.339 20 I CB -0.479 37.512 38.000 -0.015 0.000 1.039 20 I HN 0.051 nan 8.210 nan 0.000 0.409 21 I N 0.300 120.844 120.570 -0.043 0.000 2.252 21 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 21 I C 2.457 178.555 176.117 -0.032 0.000 1.102 21 I CA 1.422 62.709 61.300 -0.022 0.000 1.385 21 I CB -0.375 37.618 38.000 -0.012 0.000 1.064 21 I HN 0.231 nan 8.210 nan 0.000 0.414 22 E N 0.481 120.631 120.200 -0.084 0.000 2.058 22 E HA -0.278 4.072 4.350 -0.001 0.000 0.194 22 E C 2.114 178.590 176.600 -0.206 0.000 0.997 22 E CA 1.359 57.686 56.400 -0.121 0.000 0.801 22 E CB -0.204 29.409 29.700 -0.146 0.000 0.746 22 E HN 0.286 nan 8.360 nan 0.000 0.450 23 L N 0.997 121.959 121.223 -0.435 0.000 2.017 23 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 23 L C 2.230 179.154 176.870 0.090 0.000 1.073 23 L CA 2.121 56.860 54.840 -0.168 0.000 0.745 23 L CB -0.710 41.288 42.059 -0.100 0.000 0.894 23 L HN 0.046 nan 8.230 nan 0.000 0.432 24 A N -0.920 121.931 122.820 0.052 0.000 1.908 24 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 24 A C 2.206 179.841 177.584 0.085 0.000 1.181 24 A CA 1.999 54.075 52.037 0.066 0.000 0.627 24 A CB -1.032 17.980 19.000 0.019 0.000 0.818 24 A HN 0.653 nan 8.150 nan 0.000 0.445 25 D N -1.710 118.742 120.400 0.088 0.000 2.097 25 D HA -0.211 4.429 4.640 -0.001 0.000 0.195 25 D C 1.772 178.169 176.300 0.162 0.000 0.989 25 D CA 1.693 55.758 54.000 0.108 0.000 0.827 25 D CB -0.249 40.613 40.800 0.104 0.000 0.966 25 D HN 0.519 nan 8.370 nan 0.000 0.456 26 Y N 1.730 122.110 120.300 0.133 0.000 2.165 26 Y HA -0.144 4.406 4.550 -0.001 0.000 0.286 26 Y C 1.788 177.885 175.900 0.327 0.000 1.155 26 Y CA 1.776 60.000 58.100 0.208 0.000 1.164 26 Y CB -0.212 38.379 38.460 0.217 0.000 0.978 26 Y HN -0.004 nan 8.280 nan 0.000 0.513 27 E N 0.549 120.886 120.200 0.228 0.000 2.485 27 E HA -0.028 4.322 4.350 -0.001 0.000 0.194 27 E C 0.002 176.791 176.600 0.314 0.000 1.098 27 E CA 0.212 56.780 56.400 0.280 0.000 0.878 27 E CB -0.118 29.715 29.700 0.223 0.000 0.939 27 E HN 0.374 nan 8.360 nan 0.000 0.503 28 R N -1.157 119.432 120.500 0.150 0.000 3.423 28 R HA -0.222 4.117 4.340 -0.001 0.000 0.271 28 R C -0.000 176.363 176.300 0.105 0.000 1.093 28 R CA 0.493 56.637 56.100 0.073 0.000 0.730 28 R CB -1.919 28.350 30.300 -0.052 0.000 1.190 28 R HN 0.233 nan 8.270 nan 0.000 0.437 29 A N -0.344 122.491 122.820 0.024 0.000 2.524 29 A HA 0.172 4.491 4.320 -0.001 0.000 0.267 29 A C 1.254 178.661 177.584 -0.296 0.000 0.881 29 A CA -0.004 51.904 52.037 -0.215 0.000 1.077 29 A CB 0.188 19.132 19.000 -0.095 0.000 1.220 29 A HN 0.295 nan 8.150 nan 0.000 0.488 30 R N 0.942 121.390 120.500 -0.087 0.000 2.119 30 R HA -0.239 4.101 4.340 -0.001 0.000 0.246 30 R C 1.957 178.229 176.300 -0.046 0.000 1.146 30 R CA 2.359 58.447 56.100 -0.020 0.000 0.962 30 R CB -0.483 29.857 30.300 0.067 0.000 0.863 30 R HN 0.849 nan 8.270 nan 0.000 0.442 31 H N -0.872 118.216 119.070 0.031 0.000 2.521 31 H HA 0.001 4.556 4.556 -0.001 0.000 0.286 31 H C 0.870 176.215 175.328 0.029 0.000 1.034 31 H CA 0.682 56.745 56.048 0.025 0.000 1.278 31 H CB -0.027 29.746 29.762 0.019 0.000 1.386 31 H HN 0.307 nan 8.280 nan 0.000 0.567 32 E N 1.505 121.491 120.200 -0.356 0.000 2.358 32 E HA 0.048 4.397 4.350 -0.001 0.000 0.195 32 E C 0.540 177.108 176.600 -0.053 0.000 1.010 32 E CA 0.091 56.396 56.400 -0.159 0.000 0.856 32 E CB 0.323 29.907 29.700 -0.194 0.000 0.795 32 E HN 0.252 nan 8.360 nan 0.000 0.504 33 V N 3.161 123.049 119.914 -0.043 0.000 2.381 33 V HA -0.017 4.102 4.120 -0.001 0.000 0.257 33 V C 1.352 177.451 176.094 0.008 0.000 1.057 33 V CA 0.061 62.357 62.300 -0.007 0.000 1.013 33 V CB 0.548 32.369 31.823 -0.003 0.000 1.069 33 V HN 0.039 nan 8.190 nan 0.000 0.484 34 V N 1.219 121.140 119.914 0.012 0.000 3.578 34 V HA 0.231 4.351 4.120 -0.001 0.000 0.290 34 V C 0.840 176.942 176.094 0.014 0.000 1.376 34 V CA 0.275 62.586 62.300 0.018 0.000 1.083 34 V CB 0.294 32.130 31.823 0.022 0.000 0.911 34 V HN 0.683 nan 8.190 nan 0.000 0.433 35 T N 2.275 116.836 114.554 0.012 0.000 2.874 35 T HA 0.477 4.826 4.350 -0.001 0.000 0.281 35 T C -0.289 174.416 174.700 0.009 0.000 0.994 35 T CA 0.137 62.244 62.100 0.011 0.000 1.015 35 T CB 1.243 70.119 68.868 0.013 0.000 1.028 35 T HN 0.818 nan 8.240 nan 0.000 0.523 36 D N 0.880 121.285 120.400 0.009 0.000 2.592 36 D HA 0.354 4.994 4.640 -0.001 0.000 0.259 36 D C 1.382 177.688 176.300 0.009 0.000 1.144 36 D CA -0.747 53.256 54.000 0.006 0.000 1.080 36 D CB 0.003 40.806 40.800 0.004 0.000 1.225 36 D HN 0.243 nan 8.370 nan 0.000 0.619 37 V N -0.099 119.817 119.914 0.004 0.000 2.343 37 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 37 V C 2.100 178.211 176.094 0.027 0.000 1.051 37 V CA 2.090 64.396 62.300 0.011 0.000 1.036 37 V CB -1.016 30.802 31.823 -0.008 0.000 0.654 37 V HN 0.504 nan 8.190 nan 0.000 0.451 38 E N 1.043 121.254 120.200 0.018 0.000 2.049 38 E HA -0.189 4.160 4.350 -0.001 0.000 0.198 38 E C 2.358 178.978 176.600 0.034 0.000 1.007 38 E CA 1.743 58.157 56.400 0.022 0.000 0.809 38 E CB -0.978 28.729 29.700 0.012 0.000 0.749 38 E HN 0.579 nan 8.360 nan 0.000 0.450 39 G N 0.872 109.688 108.800 0.026 0.000 2.442 39 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.219 39 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.219 39 G C 1.472 176.393 174.900 0.035 0.000 1.141 39 G CA 0.804 45.919 45.100 0.025 0.000 0.763 39 G HN 0.091 nan 8.290 nan 0.000 0.554 40 I N 0.786 121.385 120.570 0.049 0.000 2.163 40 I HA -0.098 4.072 4.170 -0.001 0.000 0.240 40 I C 2.872 179.075 176.117 0.143 0.000 1.081 40 I CA 1.059 62.401 61.300 0.071 0.000 1.353 40 I CB -0.986 37.065 38.000 0.085 0.000 1.054 40 I HN 0.211 nan 8.210 nan 0.000 0.407 41 R N 0.310 120.923 120.500 0.188 0.000 2.094 41 R HA -0.177 4.163 4.340 -0.001 0.000 0.239 41 R C 2.257 178.668 176.300 0.184 0.000 1.137 41 R CA 1.234 57.487 56.100 0.255 0.000 0.943 41 R CB -0.348 30.022 30.300 0.117 0.000 0.850 41 R HN 0.308 nan 8.270 nan 0.000 0.433 42 R N 0.367 120.923 120.500 0.095 0.000 2.189 42 R HA -0.039 4.300 4.340 -0.001 0.000 0.223 42 R C 2.243 178.566 176.300 0.037 0.000 1.092 42 R CA 1.633 57.768 56.100 0.058 0.000 0.989 42 R CB -0.329 29.991 30.300 0.033 0.000 0.876 42 R HN 0.389 nan 8.270 nan 0.000 0.457 43 S N -0.265 115.449 115.700 0.022 0.000 2.694 43 S HA 0.015 4.485 4.470 -0.001 0.000 0.225 43 S C 1.886 176.442 174.600 -0.074 0.000 1.012 43 S CA -0.171 58.016 58.200 -0.022 0.000 0.896 43 S CB -0.606 62.577 63.200 -0.028 0.000 0.838 43 S HN 0.109 nan 8.310 nan 0.000 0.604 44 L N 0.774 121.914 121.223 -0.138 0.000 2.083 44 L HA 0.281 4.621 4.340 -0.001 0.000 0.209 44 L C 0.856 177.408 176.870 -0.530 0.000 1.083 44 L CA 1.713 56.322 54.840 -0.384 0.000 0.752 44 L CB -0.780 40.944 42.059 -0.558 0.000 0.899 44 L HN 0.396 nan 8.230 nan 0.000 0.433 45 F N -0.153 119.799 119.950 0.003 0.000 2.708 45 F HA 0.501 5.028 4.527 -0.001 0.000 0.300 45 F C 1.043 176.841 175.800 -0.002 0.000 1.118 45 F CA -0.320 57.681 58.000 0.002 0.000 1.307 45 F CB -0.919 38.083 39.000 0.003 0.000 0.986 45 F HN -0.012 nan 8.300 nan 0.000 0.522 46 A N 0.642 123.514 122.820 0.087 0.000 2.462 46 A HA 0.091 4.410 4.320 -0.001 0.000 0.243 46 A C 0.784 178.397 177.584 0.049 0.000 1.076 46 A CA -0.309 51.761 52.037 0.056 0.000 0.773 46 A CB 0.143 19.152 19.000 0.016 0.000 1.010 46 A HN 0.280 nan 8.150 nan 0.000 0.493 47 E N 1.362 121.587 120.200 0.042 0.000 2.558 47 E HA 0.169 4.519 4.350 -0.001 0.000 0.255 47 E C 1.118 177.726 176.600 0.014 0.000 0.968 47 E CA 1.401 57.819 56.400 0.030 0.000 0.939 47 E CB 0.019 29.732 29.700 0.022 0.000 0.921 47 E HN 1.652 nan 8.360 nan 0.000 0.477 48 G N 3.574 112.380 108.800 0.010 0.000 2.143 48 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.248 48 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.248 48 G C 0.311 175.204 174.900 -0.012 0.000 0.991 48 G CA 0.573 45.672 45.100 -0.003 0.000 0.689 48 G HN 0.680 nan 8.290 nan 0.000 0.522 49 S N 0.984 116.676 115.700 -0.013 0.000 2.537 49 S HA 0.432 4.902 4.470 -0.001 0.000 0.286 49 S C 0.299 174.878 174.600 -0.036 0.000 1.299 49 S CA -0.088 58.090 58.200 -0.037 0.000 1.067 49 S CB 0.985 64.149 63.200 -0.061 0.000 0.864 49 S HN 0.297 nan 8.310 nan 0.000 0.494 50 P HA 0.124 nan 4.420 nan 0.000 0.245 50 P C -0.170 177.142 177.300 0.020 0.000 1.206 50 P CA 0.210 63.310 63.100 -0.000 0.000 0.781 50 P CB -0.067 31.626 31.700 -0.012 0.000 0.994 51 T N 0.856 115.379 114.554 -0.050 0.000 2.867 51 T HA 0.482 4.832 4.350 -0.001 0.000 0.282 51 T C 0.144 174.711 174.700 -0.221 0.000 1.000 51 T CA -0.463 61.586 62.100 -0.085 0.000 1.042 51 T CB 1.799 70.621 68.868 -0.076 0.000 0.973 51 T HN -0.033 nan 8.240 nan 0.000 0.465 52 R N 0.595 120.839 120.500 -0.427 0.000 2.892 52 R HA 0.850 5.190 4.340 -0.001 0.000 0.265 52 R C -0.988 175.060 176.300 -0.420 0.000 1.025 52 R CA -0.911 54.877 56.100 -0.519 0.000 0.982 52 R CB 1.935 31.746 30.300 -0.815 0.000 1.185 52 R HN 0.734 nan 8.270 nan 0.000 0.484 53 A N 1.866 124.627 122.820 -0.098 0.000 2.475 53 A HA 0.671 4.990 4.320 -0.001 0.000 0.301 53 A C -1.392 176.364 177.584 0.286 0.000 1.059 53 A CA -0.685 51.443 52.037 0.152 0.000 0.710 53 A CB 1.307 20.402 19.000 0.159 0.000 1.288 53 A HN 0.507 nan 8.150 nan 0.000 0.408 54 L N 2.313 123.733 121.223 0.328 0.000 2.346 54 L HA 0.561 4.900 4.340 -0.001 0.000 0.276 54 L C -0.641 176.374 176.870 0.241 0.000 1.006 54 L CA -0.753 54.238 54.840 0.252 0.000 0.817 54 L CB 1.909 44.075 42.059 0.178 0.000 1.272 54 L HN 0.603 nan 8.230 nan 0.000 0.421 55 M N 2.239 121.958 119.600 0.199 0.000 2.300 55 M HA 0.283 4.762 4.480 -0.001 0.000 0.348 55 M C -0.547 175.823 176.300 0.116 0.000 1.151 55 M CA -0.415 55.003 55.300 0.197 0.000 1.046 55 M CB 1.334 34.038 32.600 0.173 0.000 1.647 55 M HN 0.593 nan 8.290 nan 0.000 0.451 56 C N 5.770 125.127 119.300 0.095 0.000 2.303 56 C HA 0.836 5.296 4.460 -0.001 0.000 0.326 56 C C -0.844 174.145 174.990 -0.002 0.000 1.285 56 C CA -0.442 58.584 59.018 0.013 0.000 1.675 56 C CB -0.343 27.366 27.740 -0.051 0.000 2.289 56 C HN 0.791 nan 8.230 nan 0.000 0.512 57 L N 4.735 125.943 121.223 -0.026 0.000 2.370 57 L HA 0.620 4.959 4.340 -0.001 0.000 0.266 57 L C 0.040 176.859 176.870 -0.086 0.000 1.002 57 L CA 0.068 54.878 54.840 -0.051 0.000 0.818 57 L CB 1.996 44.049 42.059 -0.011 0.000 1.325 57 L HN 0.622 nan 8.230 nan 0.000 0.418 58 S N 1.702 117.318 115.700 -0.139 0.000 2.566 58 S HA 0.439 4.909 4.470 -0.001 0.000 0.324 58 S C -0.405 174.179 174.600 -0.028 0.000 1.081 58 S CA -0.379 57.770 58.200 -0.085 0.000 1.105 58 S CB 0.220 63.349 63.200 -0.118 0.000 0.981 58 S HN 0.637 nan 8.310 nan 0.000 0.464 59 E N 2.965 123.166 120.200 0.002 0.000 2.389 59 E HA -0.230 4.119 4.350 -0.001 0.000 0.243 59 E C 0.903 177.508 176.600 0.008 0.000 1.154 59 E CA 1.175 57.584 56.400 0.015 0.000 0.723 59 E CB -1.904 27.817 29.700 0.036 0.000 1.261 59 E HN 1.485 nan 8.360 nan 0.000 0.390 60 G N -0.090 108.708 108.800 -0.002 0.000 2.225 60 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.254 60 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.254 60 G C 0.384 175.280 174.900 -0.006 0.000 0.988 60 G CA 0.600 45.699 45.100 -0.001 0.000 0.625 60 G HN 0.407 nan 8.290 nan 0.000 0.527 61 R N 1.693 122.184 120.500 -0.016 0.000 2.221 61 R HA 0.576 4.915 4.340 -0.001 0.000 0.327 61 R C -2.554 173.719 176.300 -0.047 0.000 1.033 61 R CA -1.973 54.113 56.100 -0.024 0.000 0.887 61 R CB 0.749 31.040 30.300 -0.016 0.000 1.057 61 R HN 0.082 nan 8.270 nan 0.000 0.455 62 P HA 0.038 nan 4.420 nan 0.000 0.266 62 P C -0.153 177.250 177.300 0.172 0.000 1.215 62 P CA 0.211 63.376 63.100 0.109 0.000 0.763 62 P CB 0.451 32.225 31.700 0.124 0.000 0.806 63 I N 0.964 121.544 120.570 0.017 0.000 4.323 63 I HA 0.544 4.714 4.170 -0.001 0.000 0.328 63 I C 0.598 176.517 176.117 -0.330 0.000 1.310 63 I CA -0.006 61.165 61.300 -0.215 0.000 1.186 63 I CB 0.707 38.287 38.000 -0.699 0.000 1.130 63 I HN 0.323 nan 8.210 nan 0.000 0.411 64 G N 0.708 109.362 108.800 -0.243 0.000 2.550 64 G HA2 0.535 4.495 3.960 -0.001 0.000 0.293 64 G HA3 0.535 4.495 3.960 -0.001 0.000 0.293 64 G C -2.073 172.871 174.900 0.073 0.000 1.402 64 G CA -0.354 44.531 45.100 -0.358 0.000 0.784 64 G HN 0.383 nan 8.290 nan 0.000 0.482 65 Y N -2.082 118.163 120.300 -0.091 0.000 2.656 65 Y HA 0.844 5.394 4.550 -0.001 0.000 0.334 65 Y C -0.600 175.334 175.900 0.057 0.000 1.179 65 Y CA -0.986 57.164 58.100 0.082 0.000 1.050 65 Y CB 1.252 39.867 38.460 0.257 0.000 1.308 65 Y HN 1.372 nan 8.280 nan 0.000 0.456 66 A N 1.556 124.315 122.820 -0.101 0.000 2.469 66 A HA 0.858 5.178 4.320 -0.001 0.000 0.299 66 A C -1.999 175.650 177.584 0.108 0.000 1.098 66 A CA -0.892 51.024 52.037 -0.201 0.000 0.737 66 A CB 1.904 20.831 19.000 -0.121 0.000 1.312 66 A HN 0.883 nan 8.150 nan 0.000 0.414 67 V N 1.745 121.720 119.914 0.101 0.000 2.577 67 V HA 0.732 4.851 4.120 -0.001 0.000 0.303 67 V C -0.965 175.269 176.094 0.232 0.000 1.042 67 V CA -0.292 62.131 62.300 0.205 0.000 0.872 67 V CB 0.936 32.892 31.823 0.221 0.000 0.998 67 V HN 1.018 nan 8.190 nan 0.000 0.423 68 F N 3.880 123.836 119.950 0.009 0.000 2.662 68 F HA 0.964 5.490 4.527 -0.001 0.000 0.312 68 F C -1.368 174.463 175.800 0.051 0.000 1.113 68 F CA -1.345 56.590 58.000 -0.108 0.000 0.951 68 F CB 1.783 40.652 39.000 -0.219 0.000 1.344 68 F HN 0.447 nan 8.300 nan 0.000 0.462 69 F N -1.018 118.983 119.950 0.084 0.000 2.685 69 F HA 0.683 5.209 4.527 -0.001 0.000 0.315 69 F C -2.038 173.813 175.800 0.086 0.000 1.126 69 F CA -2.150 55.876 58.000 0.044 0.000 0.950 69 F CB 0.878 39.911 39.000 0.054 0.000 1.360 69 F HN 0.536 nan 8.300 nan 0.000 0.469 70 Y N 1.644 122.150 120.300 0.344 0.000 2.316 70 Y HA 0.485 5.034 4.550 -0.001 0.000 0.331 70 Y C 0.917 176.997 175.900 0.299 0.000 1.083 70 Y CA 0.123 58.374 58.100 0.252 0.000 1.206 70 Y CB 1.386 39.958 38.460 0.186 0.000 1.195 70 Y HN 0.845 nan 8.280 nan 0.000 0.497 71 S N 2.691 118.569 115.700 0.297 0.000 2.718 71 S HA 0.609 5.078 4.470 -0.001 0.000 0.292 71 S C -1.540 173.224 174.600 0.273 0.000 1.125 71 S CA -0.661 57.686 58.200 0.246 0.000 1.013 71 S CB 1.576 64.848 63.200 0.119 0.000 1.192 71 S HN 0.583 nan 8.310 nan 0.000 0.535 72 Y N -0.090 120.230 120.300 0.032 0.000 2.479 72 Y HA 0.557 5.106 4.550 -0.001 0.000 0.338 72 Y C -0.841 175.020 175.900 -0.065 0.000 1.055 72 Y CA -0.529 57.576 58.100 0.008 0.000 1.023 72 Y CB 2.074 40.544 38.460 0.016 0.000 1.287 72 Y HN 0.838 nan 8.280 nan 0.000 0.447 73 S N 3.015 118.324 115.700 -0.652 0.000 2.438 73 S HA 0.246 4.715 4.470 -0.001 0.000 0.316 73 S C 0.814 175.033 174.600 -0.635 0.000 1.084 73 S CA 0.119 58.004 58.200 -0.525 0.000 1.107 73 S CB 0.593 63.581 63.200 -0.355 0.000 0.981 73 S HN 0.881 nan 8.310 nan 0.000 0.466 74 T N 2.633 117.024 114.554 -0.273 0.000 2.951 74 T HA -0.044 4.306 4.350 -0.001 0.000 0.268 74 T C 1.226 176.036 174.700 0.184 0.000 1.073 74 T CA 0.476 62.603 62.100 0.044 0.000 1.134 74 T CB -0.285 68.691 68.868 0.180 0.000 0.884 74 T HN 0.709 nan 8.240 nan 0.000 0.479 75 W N 1.381 122.636 121.300 -0.076 0.000 2.418 75 W HA 0.359 5.019 4.660 0.000 0.000 0.292 75 W C 2.034 178.514 176.519 -0.066 0.000 1.213 75 W CA -0.379 56.939 57.345 -0.046 0.000 1.283 75 W CB -0.909 28.534 29.460 -0.029 0.000 1.119 75 W HN 0.301 nan 8.180 nan 0.000 0.542 76 L N -0.457 120.823 121.223 0.094 0.000 2.477 76 L HA 0.252 4.592 4.340 -0.001 0.000 0.220 76 L C 1.663 178.507 176.870 -0.043 0.000 1.106 76 L CA 0.769 55.613 54.840 0.006 0.000 0.851 76 L CB -0.985 41.043 42.059 -0.052 0.000 0.994 76 L HN 0.148 nan 8.230 nan 0.000 0.462 77 G N 1.753 110.487 108.800 -0.111 0.000 2.273 77 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.280 77 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.280 77 G C 0.072 174.909 174.900 -0.104 0.000 1.047 77 G CA 0.235 45.299 45.100 -0.059 0.000 0.869 77 G HN 0.418 nan 8.290 nan 0.000 0.502 78 R N -0.913 119.367 120.500 -0.367 0.000 2.698 78 R HA 0.328 4.667 4.340 -0.001 0.000 0.275 78 R C 0.117 176.280 176.300 -0.228 0.000 1.001 78 R CA -0.931 55.072 56.100 -0.162 0.000 0.896 78 R CB 1.177 31.431 30.300 -0.078 0.000 1.218 78 R HN 0.308 nan 8.270 nan 0.000 0.462 79 N N -0.622 118.143 118.700 0.107 0.000 2.381 79 N HA 0.270 5.010 4.740 -0.001 0.000 0.241 79 N C -0.007 175.574 175.510 0.118 0.000 1.279 79 N CA 0.279 53.470 53.050 0.235 0.000 0.896 79 N CB 0.617 39.314 38.487 0.350 0.000 1.118 79 N HN 0.590 nan 8.380 nan 0.000 0.438 80 G N -0.311 108.571 108.800 0.136 0.000 2.818 80 G HA2 0.688 4.647 3.960 -0.001 0.000 0.286 80 G HA3 0.688 4.647 3.960 -0.001 0.000 0.286 80 G C -1.162 173.721 174.900 -0.028 0.000 1.364 80 G CA -0.630 44.488 45.100 0.031 0.000 0.938 80 G HN 0.395 nan 8.290 nan 0.000 0.490 81 I N 0.158 120.637 120.570 -0.153 0.000 2.433 81 I HA 0.310 4.479 4.170 -0.001 0.000 0.292 81 I C -1.413 174.590 176.117 -0.189 0.000 1.001 81 I CA -0.804 60.323 61.300 -0.289 0.000 1.119 81 I CB 2.209 39.977 38.000 -0.386 0.000 1.289 81 I HN 0.492 nan 8.210 nan 0.000 0.438 82 Y N 6.930 126.974 120.300 -0.427 0.000 2.328 82 Y HA 0.488 5.037 4.550 -0.001 0.000 0.337 82 Y C -0.876 174.712 175.900 -0.519 0.000 0.966 82 Y CA -0.895 56.901 58.100 -0.506 0.000 1.136 82 Y CB 1.513 39.565 38.460 -0.681 0.000 1.170 82 Y HN 0.452 nan 8.280 nan 0.000 0.470 83 L N 6.370 127.146 121.223 -0.746 0.000 2.268 83 L HA 0.340 4.679 4.340 -0.001 0.000 0.289 83 L C 0.741 177.305 176.870 -0.510 0.000 1.064 83 L CA 0.240 54.803 54.840 -0.463 0.000 0.824 83 L CB 0.843 42.691 42.059 -0.353 0.000 1.202 83 L HN 0.839 nan 8.230 nan 0.000 0.433 84 E N 2.490 122.598 120.200 -0.153 0.000 2.060 84 E HA 0.018 4.367 4.350 -0.001 0.000 0.189 84 E C -0.491 176.141 176.600 0.054 0.000 0.974 84 E CA 1.218 57.687 56.400 0.114 0.000 0.808 84 E CB 0.303 30.218 29.700 0.358 0.000 0.768 84 E HN 0.709 nan 8.360 nan 0.000 0.453 85 D N -0.730 119.664 120.400 -0.010 0.000 2.646 85 D HA 0.428 5.068 4.640 -0.001 0.000 0.245 85 D C -1.453 174.665 176.300 -0.303 0.000 1.099 85 D CA -0.507 53.435 54.000 -0.096 0.000 0.849 85 D CB 1.937 42.721 40.800 -0.026 0.000 1.448 85 D HN 0.083 nan 8.370 nan 0.000 0.489 86 L N 3.160 124.208 121.223 -0.292 0.000 2.470 86 L HA 0.613 4.953 4.340 -0.001 0.000 0.268 86 L C -2.211 174.525 176.870 -0.224 0.000 0.964 86 L CA -0.670 53.962 54.840 -0.346 0.000 0.839 86 L CB 1.526 43.417 42.059 -0.280 0.000 1.276 86 L HN 0.433 nan 8.230 nan 0.000 0.403 87 Y N 4.280 124.306 120.300 -0.456 0.000 2.482 87 Y HA 0.743 5.293 4.550 -0.001 0.000 0.334 87 Y C -1.876 173.831 175.900 -0.321 0.000 1.091 87 Y CA -0.807 57.114 58.100 -0.298 0.000 1.027 87 Y CB 1.958 40.361 38.460 -0.095 0.000 1.306 87 Y HN 0.346 nan 8.280 nan 0.000 0.446 88 V N 4.926 124.278 119.914 -0.936 0.000 2.487 88 V HA 0.333 4.453 4.120 -0.001 0.000 0.298 88 V C 0.127 175.537 176.094 -1.141 0.000 1.028 88 V CA -0.882 60.911 62.300 -0.845 0.000 0.860 88 V CB 1.739 33.265 31.823 -0.495 0.000 0.991 88 V HN 0.886 nan 8.190 nan 0.000 0.427 89 T N 6.545 120.604 114.554 -0.825 0.000 2.946 89 T HA 0.099 4.449 4.350 -0.001 0.000 0.311 89 T C -1.296 173.288 174.700 -0.193 0.000 1.063 89 T CA -0.613 61.255 62.100 -0.387 0.000 1.139 89 T CB 1.042 69.939 68.868 0.048 0.000 0.994 89 T HN 0.538 nan 8.240 nan 0.000 0.547 90 P HA -0.128 nan 4.420 nan 0.000 0.218 90 P C 1.101 178.363 177.300 -0.063 0.000 1.154 90 P CA 1.096 64.147 63.100 -0.082 0.000 0.872 90 P CB 0.116 31.810 31.700 -0.011 0.000 0.790 91 E N -2.417 117.777 120.200 -0.010 0.000 2.515 91 E HA -0.139 4.211 4.350 -0.001 0.000 0.201 91 E C 0.138 176.536 176.600 -0.337 0.000 1.071 91 E CA 0.512 56.835 56.400 -0.128 0.000 0.880 91 E CB -0.091 29.549 29.700 -0.101 0.000 0.828 91 E HN 0.383 nan 8.360 nan 0.000 0.540 92 Y N -1.099 119.131 120.300 -0.116 0.000 2.738 92 Y HA 0.287 4.837 4.550 -0.001 0.000 0.249 92 Y C 0.298 176.092 175.900 -0.177 0.000 1.153 92 Y CA -0.504 57.519 58.100 -0.129 0.000 1.165 92 Y CB 0.704 39.090 38.460 -0.122 0.000 1.235 92 Y HN -0.198 nan 8.280 nan 0.000 0.559 97 A N 0.358 123.104 122.820 -0.123 0.000 1.929 97 A HA 0.327 4.646 4.320 -0.001 0.000 0.216 97 A C 2.560 180.040 177.584 -0.173 0.000 1.176 97 A CA 2.580 54.537 52.037 -0.132 0.000 0.628 97 A CB -0.461 18.456 19.000 -0.138 0.000 0.816 97 A HN 1.287 nan 8.150 nan 0.000 0.444 98 G N -0.705 107.942 108.800 -0.256 0.000 2.418 98 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 98 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 98 G C 1.766 176.578 174.900 -0.147 0.000 1.158 98 G CA 0.918 45.839 45.100 -0.300 0.000 0.771 98 G HN 0.502 nan 8.290 nan 0.000 0.545 99 R N -0.199 120.257 120.500 -0.073 0.000 2.096 99 R HA -0.035 4.304 4.340 -0.001 0.000 0.235 99 R C 2.666 178.962 176.300 -0.006 0.000 1.127 99 R CA 1.320 57.473 56.100 0.089 0.000 0.968 99 R CB -0.127 30.233 30.300 0.100 0.000 0.861 99 R HN 0.238 nan 8.270 nan 0.000 0.440 100 R N 0.566 121.037 120.500 -0.048 0.000 2.081 100 R HA -0.067 4.273 4.340 -0.001 0.000 0.235 100 R C 2.118 178.372 176.300 -0.076 0.000 1.131 100 R CA 1.339 57.405 56.100 -0.055 0.000 0.960 100 R CB -0.504 29.762 30.300 -0.056 0.000 0.856 100 R HN 0.198 nan 8.270 nan 0.000 0.436 101 L N -0.150 121.012 121.223 -0.101 0.000 2.046 101 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 101 L C 2.327 179.100 176.870 -0.163 0.000 1.077 101 L CA 1.278 56.041 54.840 -0.128 0.000 0.747 101 L CB -0.416 41.551 42.059 -0.154 0.000 0.896 101 L HN 0.246 nan 8.230 nan 0.000 0.432 102 L N -0.622 120.509 121.223 -0.152 0.000 2.046 102 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 102 L C 2.843 179.624 176.870 -0.149 0.000 1.077 102 L CA 1.200 55.929 54.840 -0.185 0.000 0.747 102 L CB -0.387 41.578 42.059 -0.157 0.000 0.896 102 L HN 0.253 nan 8.230 nan 0.000 0.432 103 R N -0.086 120.355 120.500 -0.098 0.000 2.083 103 R HA -0.191 4.148 4.340 -0.001 0.000 0.237 103 R C 2.196 178.441 176.300 -0.090 0.000 1.137 103 R CA 1.489 57.543 56.100 -0.077 0.000 0.951 103 R CB -0.037 30.233 30.300 -0.050 0.000 0.851 103 R HN 0.257 nan 8.270 nan 0.000 0.434 104 E N 0.719 120.858 120.200 -0.101 0.000 2.077 104 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 104 E C 2.108 178.611 176.600 -0.161 0.000 0.989 104 E CA 1.127 57.465 56.400 -0.103 0.000 0.800 104 E CB -0.218 29.430 29.700 -0.087 0.000 0.746 104 E HN 0.424 nan 8.360 nan 0.000 0.452 105 L N 0.400 121.476 121.223 -0.246 0.000 2.046 105 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 105 L C 2.537 179.262 176.870 -0.242 0.000 1.077 105 L CA 1.206 55.825 54.840 -0.368 0.000 0.747 105 L CB -0.518 41.259 42.059 -0.471 0.000 0.896 105 L HN 0.052 nan 8.230 nan 0.000 0.432 106 A N 0.135 122.857 122.820 -0.164 0.000 1.902 106 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 106 A C 2.393 179.936 177.584 -0.069 0.000 1.181 106 A CA 1.513 53.490 52.037 -0.100 0.000 0.623 106 A CB -0.485 18.472 19.000 -0.072 0.000 0.818 106 A HN 0.313 nan 8.150 nan 0.000 0.443 107 R N -0.688 119.773 120.500 -0.064 0.000 2.091 107 R HA -0.172 4.167 4.340 -0.001 0.000 0.238 107 R C 2.310 178.599 176.300 -0.018 0.000 1.136 107 R CA 1.561 57.641 56.100 -0.033 0.000 0.959 107 R CB -0.339 29.944 30.300 -0.028 0.000 0.856 107 R HN 0.796 nan 8.270 nan 0.000 0.437 108 E N 0.631 120.808 120.200 -0.038 0.000 2.077 108 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 108 E C 1.964 178.589 176.600 0.042 0.000 0.989 108 E CA 1.163 57.570 56.400 0.011 0.000 0.800 108 E CB -0.025 29.662 29.700 -0.022 0.000 0.746 108 E HN 0.364 nan 8.360 nan 0.000 0.452 109 A N 0.509 123.315 122.820 -0.024 0.000 1.883 109 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 109 A C 2.424 180.028 177.584 0.034 0.000 1.186 109 A CA 1.621 53.658 52.037 -0.001 0.000 0.624 109 A CB -0.793 18.173 19.000 -0.057 0.000 0.822 109 A HN 0.233 nan 8.150 nan 0.000 0.444 110 V N -0.226 119.696 119.914 0.014 0.000 2.295 110 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 110 V C 3.051 179.166 176.094 0.036 0.000 1.049 110 V CA 2.011 64.322 62.300 0.020 0.000 1.024 110 V CB -1.186 30.640 31.823 0.005 0.000 0.648 110 V HN 0.624 nan 8.190 nan 0.000 0.447 111 A N 0.013 122.858 122.820 0.042 0.000 1.969 111 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 111 A C 1.782 179.407 177.584 0.069 0.000 1.169 111 A CA 1.948 54.015 52.037 0.050 0.000 0.635 111 A CB -0.699 18.331 19.000 0.050 0.000 0.810 111 A HN 0.677 nan 8.150 nan 0.000 0.445 112 N N -0.252 118.510 118.700 0.104 0.000 2.322 112 N HA 0.154 4.893 4.740 -0.001 0.000 0.216 112 N C -0.437 175.146 175.510 0.122 0.000 1.144 112 N CA 0.320 53.448 53.050 0.131 0.000 0.830 112 N CB 0.229 38.860 38.487 0.240 0.000 1.034 112 N HN 0.332 nan 8.380 nan 0.000 0.484 113 D N -0.179 120.273 120.400 0.086 0.000 2.772 113 D HA -0.186 4.454 4.640 -0.001 0.000 0.233 113 D C -1.079 175.269 176.300 0.079 0.000 1.143 113 D CA 0.354 54.396 54.000 0.070 0.000 0.700 113 D CB -1.609 39.229 40.800 0.063 0.000 1.076 113 D HN 0.249 nan 8.370 nan 0.000 0.430 114 C N -0.495 118.856 119.300 0.085 0.000 2.388 114 C HA 0.708 5.167 4.460 -0.001 0.000 0.362 114 C C 2.140 177.140 174.990 0.017 0.000 1.266 114 C CA -0.050 59.010 59.018 0.069 0.000 2.028 114 C CB 0.874 28.661 27.740 0.078 0.000 2.440 114 C HN 0.541 nan 8.230 nan 0.000 0.547 115 G N 2.200 110.994 108.800 -0.009 0.000 2.494 115 G HA2 0.077 4.037 3.960 -0.001 0.000 0.216 115 G HA3 0.077 4.037 3.960 -0.001 0.000 0.216 115 G C 0.506 175.381 174.900 -0.042 0.000 1.140 115 G CA 0.197 45.280 45.100 -0.028 0.000 0.801 115 G HN 0.759 nan 8.290 nan 0.000 0.536 116 R N -0.864 119.603 120.500 -0.055 0.000 2.651 116 R HA 0.512 4.851 4.340 -0.001 0.000 0.278 116 R C -2.121 174.131 176.300 -0.080 0.000 1.010 116 R CA -0.872 55.182 56.100 -0.077 0.000 0.896 116 R CB 2.227 32.463 30.300 -0.107 0.000 1.211 116 R HN 0.078 nan 8.270 nan 0.000 0.456 117 L N 1.801 122.978 121.223 -0.077 0.000 2.313 117 L HA 0.485 4.825 4.340 -0.001 0.000 0.283 117 L C -0.791 176.027 176.870 -0.086 0.000 1.013 117 L CA 0.089 54.896 54.840 -0.055 0.000 0.816 117 L CB 1.480 43.543 42.059 0.008 0.000 1.236 117 L HN 0.653 nan 8.230 nan 0.000 0.419 118 E N 3.735 123.863 120.200 -0.121 0.000 2.416 118 E HA 0.718 5.068 4.350 -0.001 0.000 0.273 118 E C -1.880 174.501 176.600 -0.365 0.000 0.935 118 E CA -0.595 55.604 56.400 -0.335 0.000 0.784 118 E CB 2.290 31.874 29.700 -0.193 0.000 1.301 118 E HN 0.622 nan 8.360 nan 0.000 0.454 119 W N -0.785 120.174 121.300 -0.568 0.000 2.929 119 W HA 0.649 5.309 4.660 -0.001 0.000 0.363 119 W C -1.725 174.584 176.519 -0.350 0.000 1.168 119 W CA -0.594 56.282 57.345 -0.781 0.000 1.163 119 W CB 0.382 29.439 29.460 -0.671 0.000 1.455 119 W HN 0.260 nan 8.180 nan 0.000 0.568 120 S N 0.748 116.465 115.700 0.028 0.000 2.599 120 S HA 0.801 5.271 4.470 -0.001 0.000 0.294 120 S C -1.561 173.129 174.600 0.150 0.000 1.094 120 S CA -0.821 57.415 58.200 0.060 0.000 0.931 120 S CB 2.042 65.338 63.200 0.160 0.000 1.093 120 S HN 0.869 nan 8.310 nan 0.000 0.488 121 V N 2.673 122.649 119.914 0.104 0.000 2.888 121 V HA 0.527 4.647 4.120 -0.001 0.000 0.309 121 V C -1.348 174.744 176.094 -0.004 0.000 1.114 121 V CA -0.905 61.476 62.300 0.134 0.000 0.940 121 V CB 1.727 33.739 31.823 0.314 0.000 1.021 121 V HN 0.835 nan 8.190 nan 0.000 0.426 122 L N 4.697 125.832 121.223 -0.148 0.000 2.416 122 L HA 0.260 4.599 4.340 -0.001 0.000 0.272 122 L C 1.287 177.957 176.870 -0.334 0.000 1.161 122 L CA -0.093 54.551 54.840 -0.327 0.000 0.845 122 L CB 0.798 42.411 42.059 -0.743 0.000 1.119 122 L HN 0.922 nan 8.230 nan 0.000 0.464 123 D N 1.511 121.822 120.400 -0.148 0.000 2.309 123 D HA -0.235 4.405 4.640 -0.001 0.000 0.212 123 D C 1.591 177.909 176.300 0.030 0.000 0.968 123 D CA 0.975 54.962 54.000 -0.022 0.000 0.882 123 D CB -0.171 40.662 40.800 0.056 0.000 0.918 123 D HN 0.705 nan 8.370 nan 0.000 0.503 124 W N -0.001 121.336 121.300 0.061 0.000 3.003 124 W HA 0.231 4.890 4.660 -0.001 0.000 0.257 124 W C 0.238 176.795 176.519 0.063 0.000 1.308 124 W CA -0.572 56.802 57.345 0.048 0.000 1.529 124 W CB -0.783 28.690 29.460 0.022 0.000 1.115 124 W HN -0.170 nan 8.180 nan 0.000 0.659 125 N N 2.670 121.161 118.700 -0.348 0.000 3.124 125 N HA -0.014 4.725 4.740 -0.001 0.000 0.284 125 N C 1.175 176.679 175.510 -0.010 0.000 1.209 125 N CA 0.175 53.055 53.050 -0.284 0.000 1.149 125 N CB 0.467 38.589 38.487 -0.608 0.000 1.434 125 N HN -0.021 nan 8.380 nan 0.000 0.529 126 Q N 2.383 122.244 119.800 0.101 0.000 2.124 126 Q HA 0.059 4.398 4.340 -0.001 0.000 0.202 126 Q C -1.045 174.987 176.000 0.054 0.000 0.977 126 Q CA 1.651 57.504 55.803 0.083 0.000 0.850 126 Q CB -0.608 28.192 28.738 0.103 0.000 0.901 126 Q HN 0.412 nan 8.270 nan 0.000 0.429 127 P HA -0.152 nan 4.420 nan 0.000 0.215 127 P C 0.650 177.910 177.300 -0.067 0.000 1.153 127 P CA 2.120 65.225 63.100 0.009 0.000 0.853 127 P CB -0.280 31.434 31.700 0.024 0.000 0.788 128 A N -0.678 122.083 122.820 -0.099 0.000 1.873 128 A HA -0.166 4.153 4.320 -0.001 0.000 0.215 128 A C 2.232 179.624 177.584 -0.321 0.000 1.186 128 A CA 1.433 53.291 52.037 -0.298 0.000 0.616 128 A CB -1.629 17.281 19.000 -0.150 0.000 0.823 128 A HN 0.085 nan 8.150 nan 0.000 0.442 129 I N 0.112 120.670 120.570 -0.019 0.000 2.151 129 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 129 I C 1.960 178.110 176.117 0.055 0.000 1.080 129 I CA 1.707 63.071 61.300 0.107 0.000 1.339 129 I CB -0.591 37.465 38.000 0.094 0.000 1.039 129 I HN 0.262 nan 8.210 nan 0.000 0.409 130 D N 0.573 120.985 120.400 0.021 0.000 2.123 130 D HA -0.228 4.412 4.640 -0.001 0.000 0.196 130 D C 1.901 178.216 176.300 0.025 0.000 0.992 130 D CA 1.351 55.367 54.000 0.027 0.000 0.833 130 D CB -0.420 40.397 40.800 0.029 0.000 0.954 130 D HN 0.289 nan 8.370 nan 0.000 0.455 131 F N 0.816 120.654 119.950 -0.187 0.000 2.102 131 F HA -0.245 4.282 4.527 -0.001 0.000 0.298 131 F C 2.013 177.753 175.800 -0.099 0.000 1.105 131 F CA 1.232 59.099 58.000 -0.222 0.000 1.239 131 F CB -0.647 38.120 39.000 -0.389 0.000 0.991 131 F HN -0.085 nan 8.300 nan 0.000 0.474 132 Y N 0.699 120.885 120.300 -0.191 0.000 2.181 132 Y HA -0.138 4.411 4.550 -0.001 0.000 0.288 132 Y C 2.669 178.500 175.900 -0.116 0.000 1.146 132 Y CA 1.466 59.467 58.100 -0.165 0.000 1.164 132 Y CB -1.290 37.301 38.460 0.218 0.000 0.982 132 Y HN 0.030 nan 8.280 nan 0.000 0.515 133 R N -0.001 120.548 120.500 0.083 0.000 2.091 133 R HA -0.160 4.179 4.340 -0.001 0.000 0.238 133 R C 2.456 178.741 176.300 -0.026 0.000 1.136 133 R CA 1.717 57.836 56.100 0.031 0.000 0.959 133 R CB -0.579 29.741 30.300 0.034 0.000 0.856 133 R HN 0.434 nan 8.270 nan 0.000 0.437 134 S N 0.915 116.571 115.700 -0.073 0.000 2.474 134 S HA -0.078 4.392 4.470 -0.001 0.000 0.235 134 S C 1.755 176.287 174.600 -0.113 0.000 0.997 134 S CA 0.917 59.073 58.200 -0.074 0.000 0.949 134 S CB -0.394 62.783 63.200 -0.038 0.000 0.766 134 S HN 0.514 nan 8.310 nan 0.000 0.517 135 I N -2.939 117.519 120.570 -0.187 0.000 3.928 135 I HA 0.632 4.801 4.170 -0.001 0.000 0.335 135 I C 1.304 177.384 176.117 -0.062 0.000 1.325 135 I CA 0.046 61.252 61.300 -0.156 0.000 1.107 135 I CB -0.187 37.645 38.000 -0.281 0.000 1.014 135 I HN 0.271 nan 8.210 nan 0.000 0.400 136 G N 1.295 110.073 108.800 -0.037 0.000 2.157 136 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.248 136 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.248 136 G C 0.398 175.292 174.900 -0.010 0.000 0.979 136 G CA -0.077 45.012 45.100 -0.018 0.000 0.650 136 G HN 0.924 nan 8.290 nan 0.000 0.529 137 A N -0.201 122.629 122.820 0.017 0.000 2.371 137 A HA 0.771 5.091 4.320 -0.001 0.000 0.257 137 A C 0.298 177.842 177.584 -0.068 0.000 1.089 137 A CA 0.170 52.192 52.037 -0.025 0.000 0.794 137 A CB 0.510 19.547 19.000 0.061 0.000 1.029 137 A HN 0.915 nan 8.150 nan 0.000 0.488 138 L N 2.885 124.024 121.223 -0.140 0.000 2.386 138 L HA 0.466 4.805 4.340 -0.001 0.000 0.271 138 L C -2.122 174.662 176.870 -0.144 0.000 0.993 138 L CA -1.910 52.869 54.840 -0.102 0.000 0.819 138 L CB 2.288 44.305 42.059 -0.071 0.000 1.294 138 L HN 0.576 nan 8.230 nan 0.000 0.414 139 P HA 0.149 nan 4.420 nan 0.000 0.280 139 P C -1.247 176.030 177.300 -0.039 0.000 1.244 139 P CA -0.523 62.529 63.100 -0.081 0.000 0.784 139 P CB 1.069 32.752 31.700 -0.029 0.000 0.913 140 Q N 2.267 122.048 119.800 -0.032 0.000 3.008 140 Q HA 0.093 4.432 4.340 -0.001 0.000 0.307 140 Q C 0.150 176.239 176.000 0.148 0.000 1.273 140 Q CA -0.013 55.837 55.803 0.078 0.000 1.091 140 Q CB 0.128 28.894 28.738 0.046 0.000 1.393 140 Q HN 0.534 nan 8.270 nan 0.000 0.521 141 D N -1.373 119.081 120.400 0.089 0.000 2.328 141 D HA -0.059 4.581 4.640 -0.001 0.000 0.221 141 D C 0.705 177.036 176.300 0.051 0.000 1.072 141 D CA 0.100 54.142 54.000 0.071 0.000 0.850 141 D CB 0.351 41.174 40.800 0.037 0.000 0.922 141 D HN 0.271 nan 8.370 nan 0.000 0.516 142 E N -0.612 119.604 120.200 0.028 0.000 2.371 142 E HA 0.009 4.359 4.350 -0.001 0.000 0.194 142 E C -0.238 176.240 176.600 -0.204 0.000 1.012 142 E CA 0.163 56.484 56.400 -0.132 0.000 0.860 142 E CB 0.174 29.721 29.700 -0.256 0.000 0.811 142 E HN 0.360 nan 8.360 nan 0.000 0.502 143 W N 0.696 122.006 121.300 0.017 0.000 2.449 143 W HA 0.339 4.998 4.660 -0.002 0.000 0.331 143 W C -0.367 176.174 176.519 0.036 0.000 1.119 143 W CA -0.615 56.744 57.345 0.024 0.000 1.240 143 W CB 1.067 30.526 29.460 -0.003 0.000 1.251 143 W HN -0.366 nan 8.180 nan 0.000 0.576 144 V N 3.415 123.523 119.914 0.324 0.000 2.448 144 V HA 0.383 4.503 4.120 -0.001 0.000 0.295 144 V C 0.059 176.316 176.094 0.272 0.000 1.025 144 V CA -1.447 60.996 62.300 0.237 0.000 0.859 144 V CB 1.293 33.255 31.823 0.232 0.000 0.988 144 V HN 0.496 nan 8.190 nan 0.000 0.431 145 R N 3.332 123.915 120.500 0.139 0.000 2.347 145 R HA 0.336 4.675 4.340 -0.001 0.000 0.304 145 R C -1.479 174.854 176.300 0.055 0.000 1.072 145 R CA -0.112 56.051 56.100 0.106 0.000 0.980 145 R CB 0.384 30.702 30.300 0.030 0.000 0.986 145 R HN 0.642 nan 8.270 nan 0.000 0.448 146 Y N 2.748 123.070 120.300 0.038 0.000 2.457 146 Y HA 0.444 4.993 4.550 -0.001 0.000 0.333 146 Y C 0.157 176.066 175.900 0.015 0.000 1.119 146 Y CA -0.548 57.571 58.100 0.031 0.000 1.143 146 Y CB 1.671 40.153 38.460 0.036 0.000 1.230 146 Y HN 0.500 nan 8.280 nan 0.000 0.469 147 R N 3.005 123.581 120.500 0.127 0.000 2.564 147 R HA 0.637 4.976 4.340 -0.001 0.000 0.284 147 R C -2.399 173.947 176.300 0.077 0.000 1.031 147 R CA -0.865 55.277 56.100 0.069 0.000 0.904 147 R CB 1.018 31.329 30.300 0.018 0.000 1.199 147 R HN 0.604 nan 8.270 nan 0.000 0.443 148 L N 1.991 123.248 121.223 0.058 0.000 2.346 148 L HA 0.715 5.054 4.340 -0.001 0.000 0.276 148 L C -0.726 176.158 176.870 0.024 0.000 1.006 148 L CA -0.735 54.132 54.840 0.044 0.000 0.817 148 L CB 1.583 43.668 42.059 0.043 0.000 1.272 148 L HN 0.733 nan 8.230 nan 0.000 0.421 149 D N 0.406 120.820 120.400 0.022 0.000 2.677 149 D HA 0.710 5.350 4.640 -0.001 0.000 0.298 149 D C 0.402 176.712 176.300 0.016 0.000 1.250 149 D CA 0.014 54.023 54.000 0.014 0.000 0.888 149 D CB 0.781 41.589 40.800 0.013 0.000 1.397 149 D HN 0.940 nan 8.370 nan 0.000 0.461 150 G N 0.209 109.017 108.800 0.013 0.000 2.596 150 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.295 150 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.295 150 G C 0.814 175.722 174.900 0.013 0.000 1.240 150 G CA 0.763 45.871 45.100 0.014 0.000 0.985 150 G HN 0.616 nan 8.290 nan 0.000 0.555 151 E N 0.368 120.576 120.200 0.014 0.000 2.077 151 E HA -0.065 4.284 4.350 -0.001 0.000 0.193 151 E C 3.055 179.664 176.600 0.014 0.000 0.989 151 E CA 1.821 58.229 56.400 0.013 0.000 0.800 151 E CB -0.730 28.978 29.700 0.013 0.000 0.746 151 E HN 0.810 nan 8.360 nan 0.000 0.452 152 A N 1.196 124.027 122.820 0.018 0.000 1.902 152 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 152 A C 2.245 179.840 177.584 0.018 0.000 1.181 152 A CA 1.317 53.367 52.037 0.021 0.000 0.623 152 A CB -0.570 18.448 19.000 0.030 0.000 0.818 152 A HN 0.248 nan 8.150 nan 0.000 0.443 153 L N -0.222 121.011 121.223 0.016 0.000 2.027 153 L HA -0.097 4.243 4.340 -0.001 0.000 0.206 153 L C 2.457 179.331 176.870 0.007 0.000 1.074 153 L CA 2.412 57.259 54.840 0.011 0.000 0.745 153 L CB -0.639 41.424 42.059 0.007 0.000 0.898 153 L HN 0.456 nan 8.230 nan 0.000 0.433 154 R N -0.415 120.089 120.500 0.006 0.000 2.091 154 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 154 R C 2.313 178.616 176.300 0.005 0.000 1.136 154 R CA 1.829 57.932 56.100 0.004 0.000 0.959 154 R CB -0.127 30.176 30.300 0.004 0.000 0.856 154 R HN 0.381 nan 8.270 nan 0.000 0.437 155 K N -0.223 120.181 120.400 0.007 0.000 2.097 155 K HA -0.151 4.168 4.320 -0.001 0.000 0.205 155 K C 2.040 178.644 176.600 0.007 0.000 1.050 155 K CA 1.479 57.771 56.287 0.007 0.000 0.938 155 K CB -0.128 32.377 32.500 0.009 0.000 0.718 155 K HN 0.105 nan 8.250 nan 0.000 0.442 156 M N 1.106 120.711 119.600 0.008 0.000 2.086 156 M HA -0.126 4.353 4.480 -0.001 0.000 0.261 156 M C 2.014 178.316 176.300 0.003 0.000 1.067 156 M CA 1.679 56.983 55.300 0.007 0.000 1.116 156 M CB -0.305 32.300 32.600 0.009 0.000 1.348 156 M HN 0.126 nan 8.290 nan 0.000 0.407 157 A N -0.120 122.701 122.820 0.002 0.000 1.865 157 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 157 A C 1.280 178.864 177.584 -0.001 0.000 1.191 157 A CA 1.615 53.651 52.037 -0.001 0.000 0.623 157 A CB -0.981 18.018 19.000 -0.003 0.000 0.826 157 A HN 0.643 nan 8.150 nan 0.000 0.444 158 E N 0.000 120.200 120.200 0.000 0.000 2.725 158 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 158 E CA 0.000 56.400 56.400 0.001 0.000 0.976 158 E CB 0.000 29.701 29.700 0.001 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440