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 3i4p_1_A DATA FIRST_RESID 2 DATA SEQUENCE DRLDRKILRI LQEDSTLAVA DLAKKVGLST TPCWRRIQKX EEDGVIRRRV DATA SEQUENCE ALLDPVKVNT KVTVFVSIRT ASHSIEWLKR FSEVVSEFPE VVEFYRXSGD DATA SEQUENCE VDYLLRVVVP DIAAYDAFYK RXIAKIEIRD VSSAFAXEQI KYTTELPLDY DATA SEQUENCE XL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.297 176.300 -0.005 0.000 2.045 2 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 2 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 3 R N -0.628 119.868 120.500 -0.005 0.000 2.148 3 R HA 0.195 4.541 4.340 0.009 0.000 0.223 3 R C 1.963 178.259 176.300 -0.006 0.000 1.088 3 R CA 0.711 56.806 56.100 -0.007 0.000 0.985 3 R CB -0.312 29.983 30.300 -0.008 0.000 0.880 3 R HN 0.347 nan 8.270 nan 0.000 0.451 4 L N 0.678 121.899 121.223 -0.003 0.000 2.141 4 L HA -0.168 4.178 4.340 0.009 0.000 0.209 4 L C 1.635 178.503 176.870 -0.003 0.000 1.094 4 L CA 1.087 55.927 54.840 -0.001 0.000 0.763 4 L CB -0.228 41.833 42.059 0.002 0.000 0.908 4 L HN 0.146 nan 8.230 nan 0.000 0.437 5 D N -0.397 119.999 120.400 -0.006 0.000 2.117 5 D HA -0.208 4.438 4.640 0.009 0.000 0.197 5 D C 2.163 178.458 176.300 -0.008 0.000 0.987 5 D CA 0.942 54.936 54.000 -0.010 0.000 0.829 5 D CB -0.099 40.693 40.800 -0.012 0.000 0.961 5 D HN 0.225 nan 8.370 nan 0.000 0.460 6 R N 1.251 121.746 120.500 -0.007 0.000 2.081 6 R HA -0.137 4.209 4.340 0.009 0.000 0.235 6 R C 2.026 178.321 176.300 -0.007 0.000 1.131 6 R CA 1.292 57.388 56.100 -0.007 0.000 0.960 6 R CB 0.081 30.375 30.300 -0.010 0.000 0.856 6 R HN 0.058 nan 8.270 nan 0.000 0.436 7 K N 0.158 120.554 120.400 -0.006 0.000 2.063 7 K HA -0.131 4.195 4.320 0.009 0.000 0.208 7 K C 2.107 178.706 176.600 -0.001 0.000 1.048 7 K CA 1.769 58.053 56.287 -0.004 0.000 0.928 7 K CB -0.169 32.330 32.500 -0.002 0.000 0.713 7 K HN 0.226 nan 8.250 nan 0.000 0.442 8 I N 1.027 121.597 120.570 -0.001 0.000 2.142 8 I HA -0.310 3.865 4.170 0.009 0.000 0.240 8 I C 2.149 178.265 176.117 -0.003 0.000 1.078 8 I CA 1.325 62.625 61.300 -0.000 0.000 1.343 8 I CB -0.303 37.695 38.000 -0.004 0.000 1.046 8 I HN 0.118 nan 8.210 nan 0.000 0.405 9 L N 0.205 121.424 121.223 -0.006 0.000 2.083 9 L HA -0.213 4.133 4.340 0.009 0.000 0.209 9 L C 2.745 179.613 176.870 -0.003 0.000 1.083 9 L CA 1.223 56.060 54.840 -0.005 0.000 0.752 9 L CB -0.598 41.458 42.059 -0.005 0.000 0.899 9 L HN 0.245 nan 8.230 nan 0.000 0.433 10 R N 0.734 121.232 120.500 -0.003 0.000 2.096 10 R HA -0.149 4.197 4.340 0.009 0.000 0.235 10 R C 2.198 178.498 176.300 -0.001 0.000 1.127 10 R CA 1.413 57.511 56.100 -0.003 0.000 0.968 10 R CB -0.136 30.161 30.300 -0.006 0.000 0.861 10 R HN 0.318 nan 8.270 nan 0.000 0.440 11 I N 0.301 120.871 120.570 0.001 0.000 2.333 11 I HA -0.222 3.954 4.170 0.009 0.000 0.246 11 I C 2.107 178.227 176.117 0.006 0.000 1.106 11 I CA 0.775 62.078 61.300 0.005 0.000 1.411 11 I CB -0.162 37.843 38.000 0.007 0.000 1.082 11 I HN 0.178 nan 8.210 nan 0.000 0.420 12 L N 0.278 121.504 121.223 0.004 0.000 2.079 12 L HA -0.251 4.095 4.340 0.009 0.000 0.210 12 L C 2.597 179.469 176.870 0.004 0.000 1.081 12 L CA 1.512 56.354 54.840 0.005 0.000 0.752 12 L CB -0.597 41.462 42.059 0.000 0.000 0.896 12 L HN 0.353 nan 8.230 nan 0.000 0.433 13 Q N -0.388 119.413 119.800 0.001 0.000 2.291 13 Q HA -0.208 4.137 4.340 0.009 0.000 0.205 13 Q C 1.850 177.850 176.000 0.000 0.000 0.970 13 Q CA 1.220 57.023 55.803 -0.001 0.000 0.876 13 Q CB 0.064 28.800 28.738 -0.004 0.000 0.935 13 Q HN 0.592 nan 8.270 nan 0.000 0.455 14 E N -0.061 120.141 120.200 0.003 0.000 2.190 14 E HA -0.033 4.323 4.350 0.009 0.000 0.191 14 E C -0.153 176.454 176.600 0.011 0.000 0.978 14 E CA 0.362 56.765 56.400 0.006 0.000 0.839 14 E CB 0.579 30.283 29.700 0.005 0.000 0.787 14 E HN 0.017 nan 8.360 nan 0.000 0.473 15 D N -1.043 119.364 120.400 0.012 0.000 2.484 15 D HA 0.008 4.654 4.640 0.009 0.000 0.206 15 D C -0.577 175.732 176.300 0.016 0.000 1.322 15 D CA -0.144 53.865 54.000 0.015 0.000 0.913 15 D CB 0.929 41.738 40.800 0.015 0.000 1.559 15 D HN -0.063 nan 8.370 nan 0.000 0.565 16 S N 0.963 116.673 115.700 0.017 0.000 2.572 16 S HA 0.058 4.534 4.470 0.009 0.000 0.228 16 S C 1.398 176.012 174.600 0.023 0.000 0.963 16 S CA 0.515 58.727 58.200 0.019 0.000 0.939 16 S CB -0.101 63.109 63.200 0.017 0.000 0.804 16 S HN 0.452 nan 8.310 nan 0.000 0.480 17 T N -0.181 114.387 114.554 0.022 0.000 3.067 17 T HA 0.323 4.679 4.350 0.009 0.000 0.257 17 T C 0.643 175.358 174.700 0.025 0.000 1.105 17 T CA -0.313 61.801 62.100 0.023 0.000 1.104 17 T CB -0.575 68.305 68.868 0.020 0.000 0.925 17 T HN 0.367 nan 8.240 nan 0.000 0.498 18 L N 2.200 123.439 121.223 0.026 0.000 2.485 18 L HA 0.407 4.752 4.340 0.009 0.000 0.275 18 L C 1.067 177.957 176.870 0.034 0.000 1.207 18 L CA -0.728 54.128 54.840 0.027 0.000 0.855 18 L CB 0.082 42.156 42.059 0.026 0.000 1.114 18 L HN 0.292 nan 8.230 nan 0.000 0.485 19 A N 3.048 125.887 122.820 0.032 0.000 2.498 19 A HA 0.083 4.409 4.320 0.009 0.000 0.239 19 A C 1.076 178.690 177.584 0.049 0.000 1.068 19 A CA -0.111 51.949 52.037 0.038 0.000 0.766 19 A CB 0.708 19.723 19.000 0.026 0.000 1.003 19 A HN 0.693 nan 8.150 nan 0.000 0.497 20 V N 2.661 122.618 119.914 0.072 0.000 2.469 20 V HA -0.211 3.915 4.120 0.009 0.000 0.251 20 V C 2.533 178.672 176.094 0.075 0.000 1.064 20 V CA 2.930 65.290 62.300 0.100 0.000 1.066 20 V CB -0.881 31.053 31.823 0.186 0.000 0.667 20 V HN 1.046 nan 8.190 nan 0.000 0.461 21 A N -0.678 122.172 122.820 0.049 0.000 1.972 21 A HA -0.208 4.118 4.320 0.009 0.000 0.219 21 A C 1.950 179.552 177.584 0.029 0.000 1.169 21 A CA 1.898 53.955 52.037 0.033 0.000 0.635 21 A CB -0.528 18.481 19.000 0.015 0.000 0.810 21 A HN 0.634 nan 8.150 nan 0.000 0.446 22 D N -0.462 119.955 120.400 0.028 0.000 2.162 22 D HA -0.043 4.603 4.640 0.009 0.000 0.203 22 D C 1.931 178.246 176.300 0.025 0.000 0.967 22 D CA 0.578 54.591 54.000 0.023 0.000 0.840 22 D CB -0.255 40.557 40.800 0.020 0.000 0.972 22 D HN 0.430 nan 8.370 nan 0.000 0.482 23 L N 0.913 122.156 121.223 0.032 0.000 2.017 23 L HA -0.195 4.151 4.340 0.009 0.000 0.208 23 L C 2.362 179.251 176.870 0.031 0.000 1.073 23 L CA 1.369 56.228 54.840 0.031 0.000 0.745 23 L CB -0.237 41.844 42.059 0.037 0.000 0.894 23 L HN -0.051 nan 8.230 nan 0.000 0.432 24 A N -0.107 122.737 122.820 0.040 0.000 1.869 24 A HA -0.354 3.971 4.320 0.009 0.000 0.218 24 A C 2.475 180.075 177.584 0.027 0.000 1.203 24 A CA 2.658 54.718 52.037 0.039 0.000 0.638 24 A CB -1.018 18.010 19.000 0.047 0.000 0.831 24 A HN 0.340 nan 8.150 nan 0.000 0.450 25 K N -0.117 120.297 120.400 0.023 0.000 2.063 25 K HA -0.149 4.176 4.320 0.009 0.000 0.208 25 K C 2.136 178.745 176.600 0.014 0.000 1.048 25 K CA 2.067 58.364 56.287 0.017 0.000 0.928 25 K CB -0.587 31.921 32.500 0.014 0.000 0.713 25 K HN 0.708 nan 8.250 nan 0.000 0.442 26 K N 0.220 120.629 120.400 0.015 0.000 2.147 26 K HA -0.055 4.270 4.320 0.009 0.000 0.205 26 K C 1.876 178.483 176.600 0.011 0.000 1.049 26 K CA 1.555 57.850 56.287 0.012 0.000 0.936 26 K CB -0.139 32.368 32.500 0.012 0.000 0.722 26 K HN 0.433 nan 8.250 nan 0.000 0.446 27 V N -2.874 117.048 119.914 0.013 0.000 3.633 27 V HA 0.339 4.465 4.120 0.009 0.000 0.283 27 V C 0.807 176.908 176.094 0.011 0.000 1.305 27 V CA 0.350 62.656 62.300 0.011 0.000 1.153 27 V CB -0.330 31.500 31.823 0.013 0.000 0.950 27 V HN 0.373 nan 8.190 nan 0.000 0.432 28 G N 0.389 109.196 108.800 0.012 0.000 2.160 28 G HA2 -0.179 3.786 3.960 0.009 0.000 0.244 28 G HA3 -0.179 3.786 3.960 0.009 0.000 0.244 28 G C -0.571 174.338 174.900 0.014 0.000 1.022 28 G CA 0.417 45.524 45.100 0.011 0.000 0.741 28 G HN 0.524 nan 8.290 nan 0.000 0.508 29 L N 0.952 122.186 121.223 0.019 0.000 2.341 29 L HA 0.807 5.153 4.340 0.009 0.000 0.267 29 L C 1.103 177.989 176.870 0.028 0.000 1.009 29 L CA -0.543 54.311 54.840 0.024 0.000 0.819 29 L CB 1.775 43.852 42.059 0.030 0.000 1.323 29 L HN 0.562 nan 8.230 nan 0.000 0.425 30 S N 0.311 116.028 115.700 0.029 0.000 2.589 30 S HA 0.164 4.640 4.470 0.009 0.000 0.265 30 S C 0.993 175.621 174.600 0.046 0.000 1.342 30 S CA 0.135 58.353 58.200 0.030 0.000 1.005 30 S CB 0.543 63.758 63.200 0.025 0.000 0.909 30 S HN 0.678 nan 8.310 nan 0.000 0.555 31 T N 1.920 116.498 114.554 0.041 0.000 2.737 31 T HA -0.083 4.272 4.350 0.009 0.000 0.265 31 T C 1.957 176.720 174.700 0.104 0.000 1.038 31 T CA 1.987 64.122 62.100 0.059 0.000 1.144 31 T CB -0.943 67.940 68.868 0.024 0.000 0.866 31 T HN 0.797 nan 8.240 nan 0.000 0.434 32 T N 2.494 117.095 114.554 0.078 0.000 2.674 32 T HA -0.070 4.285 4.350 0.009 0.000 0.265 32 T C -0.564 174.262 174.700 0.210 0.000 1.039 32 T CA 1.278 63.456 62.100 0.129 0.000 1.150 32 T CB -1.313 67.591 68.868 0.059 0.000 0.864 32 T HN 0.335 nan 8.240 nan 0.000 0.427 33 P HA -0.036 nan 4.420 nan 0.000 0.218 33 P C 1.802 179.165 177.300 0.104 0.000 1.148 33 P CA 0.579 63.743 63.100 0.107 0.000 0.822 33 P CB -0.310 31.429 31.700 0.065 0.000 0.784 34 C N -1.903 117.466 119.300 0.115 0.000 2.462 34 C HA -0.089 4.377 4.460 0.009 0.000 0.278 34 C C 2.541 177.608 174.990 0.128 0.000 1.253 34 C CA 0.388 59.466 59.018 0.099 0.000 1.713 34 C CB -2.037 25.759 27.740 0.093 0.000 2.049 34 C HN 0.324 nan 8.230 nan 0.000 0.477 35 W N 1.630 122.931 121.300 0.002 0.000 2.318 35 W HA -0.164 4.502 4.660 0.010 0.000 0.313 35 W C 2.613 179.134 176.519 0.003 0.000 1.221 35 W CA 2.069 59.415 57.345 0.003 0.000 1.266 35 W CB -0.456 29.005 29.460 0.002 0.000 1.150 35 W HN 0.234 nan 8.180 nan 0.000 0.496 36 R N -0.261 120.311 120.500 0.119 0.000 2.127 36 R HA -0.142 4.204 4.340 0.009 0.000 0.238 36 R C 2.321 178.514 176.300 -0.178 0.000 1.134 36 R CA 1.775 57.813 56.100 -0.104 0.000 0.975 36 R CB -0.421 29.950 30.300 0.120 0.000 0.865 36 R HN 0.234 nan 8.270 nan 0.000 0.447 37 R N 0.194 120.638 120.500 -0.094 0.000 2.075 37 R HA -0.031 4.315 4.340 0.009 0.000 0.232 37 R C 2.235 178.455 176.300 -0.133 0.000 1.126 37 R CA 1.207 57.256 56.100 -0.085 0.000 0.963 37 R CB -0.211 30.068 30.300 -0.035 0.000 0.858 37 R HN 0.200 nan 8.270 nan 0.000 0.435 38 I N 0.764 121.230 120.570 -0.173 0.000 2.252 38 I HA -0.275 3.901 4.170 0.009 0.000 0.245 38 I C 2.336 178.292 176.117 -0.267 0.000 1.102 38 I CA 1.194 62.382 61.300 -0.188 0.000 1.385 38 I CB -0.235 37.666 38.000 -0.164 0.000 1.064 38 I HN 0.176 nan 8.210 nan 0.000 0.414 39 Q N 0.694 120.220 119.800 -0.457 0.000 2.167 39 Q HA -0.079 4.267 4.340 0.009 0.000 0.202 39 Q C 1.322 177.162 176.000 -0.266 0.000 0.970 39 Q CA 0.807 56.338 55.803 -0.455 0.000 0.855 39 Q CB -0.171 28.085 28.738 -0.805 0.000 0.911 39 Q HN 0.363 nan 8.270 nan 0.000 0.438 43 E N 1.550 121.706 120.200 -0.074 0.000 2.070 43 E HA -0.205 4.150 4.350 0.009 0.000 0.197 43 E C 0.919 177.495 176.600 -0.040 0.000 1.004 43 E CA 1.717 58.084 56.400 -0.055 0.000 0.805 43 E CB -0.016 29.646 29.700 -0.063 0.000 0.744 43 E HN 0.171 nan 8.360 nan 0.000 0.451 44 D N -1.165 119.210 120.400 -0.042 0.000 2.348 44 D HA -0.013 4.633 4.640 0.009 0.000 0.216 44 D C 1.203 177.488 176.300 -0.024 0.000 0.970 44 D CA 1.061 55.043 54.000 -0.030 0.000 0.889 44 D CB 0.196 40.977 40.800 -0.030 0.000 0.912 44 D HN 0.357 nan 8.370 nan 0.000 0.524 45 G N -0.015 108.768 108.800 -0.027 0.000 2.143 45 G HA2 -0.336 3.629 3.960 0.009 0.000 0.249 45 G HA3 -0.336 3.629 3.960 0.009 0.000 0.249 45 G C 1.299 176.189 174.900 -0.017 0.000 0.981 45 G CA 0.490 45.578 45.100 -0.020 0.000 0.665 45 G HN 0.306 nan 8.290 nan 0.000 0.528 46 V N 0.547 120.449 119.914 -0.020 0.000 2.261 46 V HA -0.019 4.107 4.120 0.009 0.000 0.246 46 V C 1.910 177.996 176.094 -0.014 0.000 1.047 46 V CA 1.970 64.261 62.300 -0.015 0.000 1.015 46 V CB -0.291 31.521 31.823 -0.018 0.000 0.642 46 V HN 0.516 nan 8.190 nan 0.000 0.446 47 I N 1.677 122.234 120.570 -0.022 0.000 2.421 47 I HA 0.101 4.277 4.170 0.009 0.000 0.291 47 I C 1.622 177.729 176.117 -0.017 0.000 1.089 47 I CA 0.168 61.456 61.300 -0.019 0.000 1.354 47 I CB 0.655 38.638 38.000 -0.028 0.000 1.413 47 I HN 0.319 nan 8.210 nan 0.000 0.513 48 R N 6.774 127.268 120.500 -0.009 0.000 2.140 48 R HA 0.223 4.568 4.340 0.009 0.000 0.213 48 R C 0.455 176.752 176.300 -0.005 0.000 1.059 48 R CA 0.091 56.187 56.100 -0.007 0.000 1.000 48 R CB 0.078 30.377 30.300 -0.002 0.000 0.910 48 R HN 0.673 nan 8.270 nan 0.000 0.455 49 R N -0.308 120.191 120.500 -0.002 0.000 2.741 49 R HA 0.418 4.764 4.340 0.009 0.000 0.276 49 R C -1.656 174.646 176.300 0.004 0.000 1.028 49 R CA -1.059 55.042 56.100 0.001 0.000 0.865 49 R CB 1.139 31.442 30.300 0.005 0.000 1.268 49 R HN -0.090 nan 8.270 nan 0.000 0.475 50 R N 0.841 121.345 120.500 0.007 0.000 2.534 50 R HA 0.628 4.974 4.340 0.009 0.000 0.301 50 R C -0.754 175.555 176.300 0.016 0.000 0.961 50 R CA -0.928 55.179 56.100 0.011 0.000 0.871 50 R CB 2.451 32.758 30.300 0.012 0.000 1.170 50 R HN 0.568 nan 8.270 nan 0.000 0.446 51 V N -1.077 118.849 119.914 0.020 0.000 3.007 51 V HA 0.870 4.995 4.120 0.009 0.000 0.311 51 V C -0.441 175.669 176.094 0.027 0.000 1.120 51 V CA -1.245 61.069 62.300 0.023 0.000 0.980 51 V CB 1.940 33.780 31.823 0.028 0.000 1.033 51 V HN 0.843 nan 8.190 nan 0.000 0.429 52 A N 3.619 126.454 122.820 0.026 0.000 2.363 52 A HA 0.781 5.107 4.320 0.009 0.000 0.270 52 A C -0.333 177.273 177.584 0.036 0.000 1.121 52 A CA -0.488 51.566 52.037 0.028 0.000 0.800 52 A CB 0.142 19.155 19.000 0.021 0.000 1.052 52 A HN 0.967 nan 8.150 nan 0.000 0.493 53 L N 3.200 124.449 121.223 0.044 0.000 2.307 53 L HA 0.462 4.808 4.340 0.009 0.000 0.284 53 L C -0.441 176.456 176.870 0.044 0.000 1.023 53 L CA -0.311 54.566 54.840 0.061 0.000 0.810 53 L CB 1.253 43.366 42.059 0.090 0.000 1.231 53 L HN 0.616 nan 8.230 nan 0.000 0.423 54 L N 1.509 122.750 121.223 0.031 0.000 2.332 54 L HA 0.460 4.806 4.340 0.009 0.000 0.269 54 L C -0.130 176.744 176.870 0.006 0.000 1.016 54 L CA -0.811 54.038 54.840 0.014 0.000 0.809 54 L CB 1.555 43.616 42.059 0.003 0.000 1.280 54 L HN 0.492 nan 8.230 nan 0.000 0.447 55 D N 2.055 122.456 120.400 0.002 0.000 2.316 55 D HA 0.138 4.783 4.640 0.009 0.000 0.245 55 D C -1.678 174.609 176.300 -0.022 0.000 1.171 55 D CA -1.857 52.141 54.000 -0.004 0.000 0.856 55 D CB 1.733 42.535 40.800 0.004 0.000 1.090 55 D HN 0.208 nan 8.370 nan 0.000 0.476 56 P HA -0.130 nan 4.420 nan 0.000 0.218 56 P C 1.619 178.897 177.300 -0.035 0.000 1.149 56 P CA 0.401 63.467 63.100 -0.056 0.000 0.817 56 P CB 0.452 32.097 31.700 -0.092 0.000 0.785 57 V N 0.678 120.578 119.914 -0.024 0.000 2.407 57 V HA -0.197 3.929 4.120 0.009 0.000 0.248 57 V C 2.403 178.492 176.094 -0.010 0.000 1.055 57 V CA 1.907 64.199 62.300 -0.013 0.000 1.049 57 V CB -1.098 30.721 31.823 -0.007 0.000 0.662 57 V HN 0.167 nan 8.190 nan 0.000 0.455 58 K N 0.053 120.448 120.400 -0.009 0.000 2.365 58 K HA 0.033 4.359 4.320 0.009 0.000 0.197 58 K C 1.485 178.081 176.600 -0.007 0.000 1.042 58 K CA 1.044 57.328 56.287 -0.005 0.000 0.987 58 K CB 0.223 32.722 32.500 -0.001 0.000 0.779 58 K HN 0.562 nan 8.250 nan 0.000 0.484 59 V N -1.760 118.147 119.914 -0.012 0.000 3.444 59 V HA 0.219 4.345 4.120 0.009 0.000 0.308 59 V C 0.028 176.113 176.094 -0.013 0.000 1.371 59 V CA -0.328 61.965 62.300 -0.012 0.000 1.141 59 V CB -0.693 31.121 31.823 -0.015 0.000 1.037 59 V HN 0.342 nan 8.190 nan 0.000 0.433 60 N N 1.712 120.405 118.700 -0.013 0.000 2.758 60 N HA -0.173 4.573 4.740 0.009 0.000 0.248 60 N C 0.409 175.911 175.510 -0.014 0.000 1.076 60 N CA 1.328 54.372 53.050 -0.009 0.000 0.696 60 N CB -1.419 37.066 38.487 -0.003 0.000 0.979 60 N HN 1.069 nan 8.380 nan 0.000 0.550 61 T N -2.552 111.985 114.554 -0.027 0.000 3.483 61 T HA 0.231 4.587 4.350 0.009 0.000 0.258 61 T C 1.152 175.821 174.700 -0.051 0.000 1.013 61 T CA -0.058 62.017 62.100 -0.042 0.000 1.078 61 T CB 0.266 69.098 68.868 -0.061 0.000 1.111 61 T HN 0.435 nan 8.240 nan 0.000 0.538 62 K N 0.344 120.726 120.400 -0.030 0.000 2.418 62 K HA 0.178 4.503 4.320 0.009 0.000 0.195 62 K C 0.184 176.772 176.600 -0.021 0.000 1.035 62 K CA -0.013 56.257 56.287 -0.027 0.000 1.003 62 K CB 0.146 32.639 32.500 -0.013 0.000 0.793 62 K HN 0.344 nan 8.250 nan 0.000 0.494 63 V N 2.342 122.250 119.914 -0.010 0.000 2.439 63 V HA 0.155 4.281 4.120 0.009 0.000 0.282 63 V C -0.263 175.803 176.094 -0.046 0.000 1.039 63 V CA -0.574 61.735 62.300 0.016 0.000 0.913 63 V CB 1.542 33.416 31.823 0.084 0.000 0.983 63 V HN 0.193 nan 8.190 nan 0.000 0.460 64 T N 4.696 119.213 114.554 -0.061 0.000 2.794 64 T HA 0.612 4.968 4.350 0.009 0.000 0.280 64 T C -0.407 174.152 174.700 -0.235 0.000 0.987 64 T CA -0.328 61.664 62.100 -0.180 0.000 0.993 64 T CB 1.480 70.253 68.868 -0.158 0.000 0.939 64 T HN 0.385 nan 8.240 nan 0.000 0.449 65 V N 3.725 123.373 119.914 -0.443 0.000 2.540 65 V HA 0.517 4.643 4.120 0.009 0.000 0.302 65 V C -0.929 174.838 176.094 -0.546 0.000 1.035 65 V CA -0.980 60.942 62.300 -0.630 0.000 0.873 65 V CB 1.445 32.646 31.823 -1.037 0.000 0.992 65 V HN 0.793 nan 8.190 nan 0.000 0.428 66 F N 3.233 123.032 119.950 -0.252 0.000 2.385 66 F HA 0.546 5.080 4.527 0.011 0.000 0.360 66 F C 0.167 175.920 175.800 -0.077 0.000 1.122 66 F CA -0.560 57.381 58.000 -0.098 0.000 1.090 66 F CB 1.763 40.737 39.000 -0.043 0.000 1.150 66 F HN 0.212 nan 8.300 nan 0.000 0.472 67 V N 3.168 123.163 119.914 0.136 0.000 2.350 67 V HA 0.318 4.444 4.120 0.009 0.000 0.276 67 V C -0.123 176.113 176.094 0.237 0.000 1.028 67 V CA -0.692 61.711 62.300 0.172 0.000 0.860 67 V CB 1.096 33.053 31.823 0.224 0.000 0.990 67 V HN 0.703 nan 8.190 nan 0.000 0.453 68 S N 6.367 122.196 115.700 0.215 0.000 2.452 68 S HA 0.643 5.119 4.470 0.009 0.000 0.284 68 S C -0.217 174.527 174.600 0.240 0.000 1.171 68 S CA -0.290 58.045 58.200 0.225 0.000 1.064 68 S CB 0.517 63.816 63.200 0.164 0.000 0.967 68 S HN 0.543 nan 8.310 nan 0.000 0.484 69 I N 3.588 124.340 120.570 0.304 0.000 2.441 69 I HA 0.475 4.651 4.170 0.009 0.000 0.295 69 I C 0.157 176.453 176.117 0.298 0.000 0.994 69 I CA -0.693 60.795 61.300 0.315 0.000 1.144 69 I CB 1.561 39.803 38.000 0.402 0.000 1.314 69 I HN 0.334 nan 8.210 nan 0.000 0.445 70 R N 3.588 124.219 120.500 0.218 0.000 2.562 70 R HA 0.638 4.984 4.340 0.009 0.000 0.298 70 R C -0.874 175.510 176.300 0.140 0.000 0.961 70 R CA -0.686 55.516 56.100 0.171 0.000 0.881 70 R CB 2.433 32.800 30.300 0.111 0.000 1.159 70 R HN 0.520 nan 8.270 nan 0.000 0.450 71 T N 0.893 115.519 114.554 0.121 0.000 2.950 71 T HA 0.561 4.917 4.350 0.009 0.000 0.288 71 T C 0.028 174.718 174.700 -0.016 0.000 1.035 71 T CA -0.556 61.579 62.100 0.059 0.000 1.028 71 T CB 1.809 70.722 68.868 0.074 0.000 1.109 71 T HN 0.679 nan 8.240 nan 0.000 0.514 72 A N 1.116 123.876 122.820 -0.100 0.000 2.249 72 A HA 0.614 4.940 4.320 0.009 0.000 0.281 72 A C 0.410 177.747 177.584 -0.411 0.000 1.127 72 A CA -0.574 51.301 52.037 -0.269 0.000 0.833 72 A CB -0.100 18.666 19.000 -0.390 0.000 1.140 72 A HN 0.743 nan 8.150 nan 0.000 0.502 73 S N 0.099 115.529 115.700 -0.450 0.000 2.533 73 S HA 0.398 4.873 4.470 0.009 0.000 0.282 73 S C -0.432 173.711 174.600 -0.761 0.000 1.304 73 S CA 0.402 58.354 58.200 -0.414 0.000 1.063 73 S CB -0.251 62.780 63.200 -0.281 0.000 0.881 73 S HN 0.684 nan 8.310 nan 0.000 0.493 74 H N -0.335 118.549 119.070 -0.309 0.000 3.016 74 H HA 0.402 4.963 4.556 0.008 0.000 0.362 74 H C -0.134 175.140 175.328 -0.091 0.000 1.233 74 H CA -0.745 55.080 56.048 -0.372 0.000 1.124 74 H CB 1.298 30.526 29.762 -0.889 0.000 1.850 74 H HN 0.668 nan 8.280 nan 0.000 0.549 75 S N 0.063 115.854 115.700 0.151 0.000 2.576 75 S HA 0.114 4.590 4.470 0.009 0.000 0.272 75 S C 1.844 176.579 174.600 0.225 0.000 1.352 75 S CA -0.042 58.255 58.200 0.162 0.000 1.021 75 S CB 0.255 63.550 63.200 0.158 0.000 0.887 75 S HN 0.702 nan 8.310 nan 0.000 0.542 76 I N 0.673 121.339 120.570 0.161 0.000 2.335 76 I HA -0.083 4.092 4.170 0.009 0.000 0.251 76 I C 2.655 178.877 176.117 0.176 0.000 1.129 76 I CA 2.188 63.582 61.300 0.157 0.000 1.402 76 I CB -1.490 36.571 38.000 0.102 0.000 1.069 76 I HN 0.906 nan 8.210 nan 0.000 0.424 77 E N -1.072 119.232 120.200 0.172 0.000 2.072 77 E HA -0.207 4.148 4.350 0.009 0.000 0.190 77 E C 1.961 178.676 176.600 0.192 0.000 0.982 77 E CA 1.354 57.845 56.400 0.152 0.000 0.803 77 E CB -0.385 29.387 29.700 0.120 0.000 0.755 77 E HN 0.943 nan 8.360 nan 0.000 0.453 78 W N 1.698 123.032 121.300 0.056 0.000 2.335 78 W HA -0.185 4.480 4.660 0.008 0.000 0.311 78 W C 2.020 178.578 176.519 0.065 0.000 1.213 78 W CA 1.451 58.809 57.345 0.023 0.000 1.274 78 W CB -0.306 29.138 29.460 -0.026 0.000 1.148 78 W HN -0.023 nan 8.180 nan 0.000 0.498 79 L N 1.059 122.632 121.223 0.583 0.000 2.042 79 L HA -0.241 4.104 4.340 0.009 0.000 0.210 79 L C 2.841 179.872 176.870 0.269 0.000 1.076 79 L CA 2.054 57.189 54.840 0.492 0.000 0.749 79 L CB -1.762 40.579 42.059 0.470 0.000 0.893 79 L HN 0.065 nan 8.230 nan 0.000 0.432 80 K N 0.505 121.011 120.400 0.176 0.000 2.097 80 K HA -0.196 4.130 4.320 0.009 0.000 0.206 80 K C 2.194 178.803 176.600 0.016 0.000 1.049 80 K CA 1.824 58.165 56.287 0.091 0.000 0.933 80 K CB -0.766 31.777 32.500 0.072 0.000 0.717 80 K HN 0.316 nan 8.250 nan 0.000 0.442 81 R N -1.655 118.817 120.500 -0.047 0.000 2.100 81 R HA 0.117 4.463 4.340 0.009 0.000 0.220 81 R C 2.203 178.362 176.300 -0.235 0.000 1.091 81 R CA 1.021 57.035 56.100 -0.144 0.000 0.986 81 R CB -0.304 29.885 30.300 -0.184 0.000 0.888 81 R HN 0.531 nan 8.270 nan 0.000 0.444 82 F N 1.103 120.740 119.950 -0.522 0.000 2.095 82 F HA -0.254 4.278 4.527 0.010 0.000 0.298 82 F C 2.321 177.992 175.800 -0.214 0.000 1.104 82 F CA 2.033 59.684 58.000 -0.581 0.000 1.232 82 F CB -0.502 37.915 39.000 -0.971 0.000 0.987 82 F HN 0.044 nan 8.300 nan 0.000 0.475 83 S N -0.571 115.052 115.700 -0.127 0.000 2.428 83 S HA -0.124 4.352 4.470 0.009 0.000 0.230 83 S C 1.847 176.467 174.600 0.033 0.000 1.014 83 S CA 1.035 59.257 58.200 0.037 0.000 0.957 83 S CB -0.679 62.605 63.200 0.141 0.000 0.784 83 S HN 0.458 nan 8.310 nan 0.000 0.499 84 E N 0.942 121.108 120.200 -0.058 0.000 2.110 84 E HA -0.074 4.282 4.350 0.009 0.000 0.193 84 E C 2.416 178.934 176.600 -0.137 0.000 0.988 84 E CA 1.206 57.562 56.400 -0.073 0.000 0.804 84 E CB -0.913 28.740 29.700 -0.077 0.000 0.745 84 E HN 0.790 nan 8.360 nan 0.000 0.458 85 V N -1.242 118.544 119.914 -0.214 0.000 2.488 85 V HA -0.082 4.043 4.120 0.009 0.000 0.246 85 V C 2.268 178.245 176.094 -0.195 0.000 1.046 85 V CA 1.482 63.639 62.300 -0.238 0.000 1.053 85 V CB -0.510 31.173 31.823 -0.233 0.000 0.679 85 V HN 0.311 nan 8.190 nan 0.000 0.458 86 V N 1.116 120.848 119.914 -0.304 0.000 2.407 86 V HA -0.193 3.933 4.120 0.009 0.000 0.248 86 V C 2.883 178.899 176.094 -0.131 0.000 1.055 86 V CA 2.412 64.535 62.300 -0.294 0.000 1.049 86 V CB -1.011 30.227 31.823 -0.975 0.000 0.662 86 V HN 0.626 nan 8.190 nan 0.000 0.455 87 S N -0.477 115.170 115.700 -0.088 0.000 2.419 87 S HA -0.206 4.270 4.470 0.009 0.000 0.233 87 S C 1.879 176.464 174.600 -0.025 0.000 1.016 87 S CA 1.321 59.535 58.200 0.024 0.000 0.974 87 S CB -0.265 62.989 63.200 0.091 0.000 0.786 87 S HN 0.702 nan 8.310 nan 0.000 0.492 88 E N -0.112 120.017 120.200 -0.119 0.000 2.274 88 E HA 0.005 4.361 4.350 0.009 0.000 0.194 88 E C -0.426 176.054 176.600 -0.200 0.000 0.996 88 E CA 0.247 56.528 56.400 -0.198 0.000 0.840 88 E CB -0.014 29.498 29.700 -0.314 0.000 0.772 88 E HN 0.418 nan 8.360 nan 0.000 0.491 89 F N 1.402 121.312 119.950 -0.066 0.000 2.543 89 F HA 0.046 4.580 4.527 0.012 0.000 0.375 89 F C -1.337 174.443 175.800 -0.033 0.000 1.075 89 F CA -2.131 55.866 58.000 -0.005 0.000 1.225 89 F CB 0.576 39.656 39.000 0.133 0.000 1.099 89 F HN -0.035 nan 8.300 nan 0.000 0.561 90 P HA -0.136 nan 4.420 nan 0.000 0.221 90 P C 0.809 178.106 177.300 -0.005 0.000 1.150 90 P CA 1.186 64.307 63.100 0.036 0.000 0.800 90 P CB 0.214 31.926 31.700 0.019 0.000 0.787 91 E N -0.718 119.467 120.200 -0.024 0.000 2.347 91 E HA -0.013 4.342 4.350 0.009 0.000 0.196 91 E C 0.365 176.791 176.600 -0.289 0.000 1.008 91 E CA 0.344 56.612 56.400 -0.221 0.000 0.852 91 E CB -0.451 28.958 29.700 -0.484 0.000 0.783 91 E HN 0.055 nan 8.360 nan 0.000 0.505 92 V N 2.400 122.220 119.914 -0.156 0.000 2.356 92 V HA -0.005 4.121 4.120 0.009 0.000 0.258 92 V C 1.198 177.247 176.094 -0.074 0.000 1.065 92 V CA -0.063 62.149 62.300 -0.147 0.000 0.935 92 V CB 0.837 32.601 31.823 -0.098 0.000 1.061 92 V HN 0.153 nan 8.190 nan 0.000 0.484 93 V N 1.422 121.283 119.914 -0.088 0.000 3.354 93 V HA 0.362 4.488 4.120 0.009 0.000 0.258 93 V C 0.579 176.689 176.094 0.027 0.000 1.159 93 V CA 0.598 62.877 62.300 -0.035 0.000 1.125 93 V CB -0.340 31.445 31.823 -0.063 0.000 0.774 93 V HN 0.791 nan 8.190 nan 0.000 0.464 94 E N -0.131 120.097 120.200 0.047 0.000 2.366 94 E HA 0.626 4.982 4.350 0.009 0.000 0.278 94 E C -2.034 174.671 176.600 0.175 0.000 0.923 94 E CA -0.592 55.871 56.400 0.105 0.000 0.761 94 E CB 2.974 32.836 29.700 0.269 0.000 1.231 94 E HN 0.150 nan 8.360 nan 0.000 0.443 95 F N 2.718 122.538 119.950 -0.216 0.000 2.689 95 F HA 0.430 4.961 4.527 0.007 0.000 0.332 95 F C -2.253 173.378 175.800 -0.282 0.000 1.209 95 F CA -0.954 56.992 58.000 -0.090 0.000 1.028 95 F CB 0.747 39.716 39.000 -0.052 0.000 1.291 95 F HN 0.417 nan 8.300 nan 0.000 0.500 96 Y N 4.770 125.256 120.300 0.311 0.000 2.462 96 Y HA 0.596 5.152 4.550 0.010 0.000 0.346 96 Y C 0.266 176.213 175.900 0.078 0.000 0.976 96 Y CA -0.928 57.227 58.100 0.091 0.000 1.044 96 Y CB 2.007 40.540 38.460 0.121 0.000 1.230 96 Y HN 0.688 nan 8.280 nan 0.000 0.455 100 G N 1.429 110.217 108.800 -0.021 0.000 2.472 100 G HA2 -0.029 3.936 3.960 0.009 0.000 0.205 100 G HA3 -0.029 3.936 3.960 0.009 0.000 0.205 100 G C -0.189 174.709 174.900 -0.003 0.000 1.270 100 G CA 0.543 45.635 45.100 -0.012 0.000 0.974 100 G HN 0.855 nan 8.290 nan 0.000 0.542 101 D N -0.684 119.719 120.400 0.005 0.000 2.218 101 D HA 0.121 4.766 4.640 0.009 0.000 0.204 101 D C 1.431 177.750 176.300 0.031 0.000 0.976 101 D CA 1.501 55.510 54.000 0.015 0.000 0.853 101 D CB 0.062 40.873 40.800 0.017 0.000 0.939 101 D HN 0.410 nan 8.370 nan 0.000 0.481 102 V N 1.079 121.017 119.914 0.040 0.000 2.547 102 V HA 0.095 4.220 4.120 0.009 0.000 0.299 102 V C 0.757 176.886 176.094 0.058 0.000 1.040 102 V CA -0.508 61.837 62.300 0.075 0.000 0.913 102 V CB 2.237 34.120 31.823 0.100 0.000 0.992 102 V HN -0.111 nan 8.190 nan 0.000 0.449 103 D N 1.839 122.296 120.400 0.095 0.000 2.162 103 D HA 0.052 4.697 4.640 0.009 0.000 0.205 103 D C -0.352 175.853 176.300 -0.159 0.000 0.964 103 D CA 1.681 55.676 54.000 -0.008 0.000 0.847 103 D CB 0.294 41.190 40.800 0.159 0.000 0.988 103 D HN 0.555 nan 8.370 nan 0.000 0.480 104 Y N -0.649 119.799 120.300 0.248 0.000 2.524 104 Y HA 0.457 5.012 4.550 0.008 0.000 0.347 104 Y C -0.697 175.413 175.900 0.349 0.000 1.005 104 Y CA -1.203 57.113 58.100 0.359 0.000 1.025 104 Y CB 2.151 40.962 38.460 0.584 0.000 1.275 104 Y HN -0.273 nan 8.280 nan 0.000 0.460 105 L N 3.688 125.241 121.223 0.548 0.000 2.349 105 L HA 0.672 5.018 4.340 0.009 0.000 0.278 105 L C -1.932 175.278 176.870 0.566 0.000 0.996 105 L CA -0.685 54.440 54.840 0.474 0.000 0.825 105 L CB 1.088 43.363 42.059 0.360 0.000 1.243 105 L HN 0.466 nan 8.230 nan 0.000 0.412 106 L N 4.585 126.054 121.223 0.410 0.000 2.334 106 L HA 0.612 4.958 4.340 0.009 0.000 0.276 106 L C -0.044 176.893 176.870 0.111 0.000 1.014 106 L CA -0.399 54.596 54.840 0.258 0.000 0.815 106 L CB 1.551 43.652 42.059 0.071 0.000 1.268 106 L HN 0.555 nan 8.230 nan 0.000 0.428 107 R N 1.341 121.825 120.500 -0.027 0.000 2.295 107 R HA 0.789 5.135 4.340 0.009 0.000 0.324 107 R C -1.571 174.532 176.300 -0.329 0.000 0.968 107 R CA -0.423 55.427 56.100 -0.417 0.000 0.837 107 R CB 1.259 31.310 30.300 -0.416 0.000 1.133 107 R HN 0.494 nan 8.270 nan 0.000 0.450 108 V N 5.613 125.278 119.914 -0.415 0.000 2.604 108 V HA 0.440 4.566 4.120 0.009 0.000 0.305 108 V C -0.479 175.403 176.094 -0.354 0.000 1.043 108 V CA -0.758 61.303 62.300 -0.399 0.000 0.888 108 V CB 1.934 33.499 31.823 -0.430 0.000 0.995 108 V HN 0.627 nan 8.190 nan 0.000 0.429 109 V N 3.553 123.286 119.914 -0.302 0.000 2.604 109 V HA 1.017 5.143 4.120 0.009 0.000 0.305 109 V C -0.525 175.474 176.094 -0.158 0.000 1.043 109 V CA -0.639 61.536 62.300 -0.210 0.000 0.888 109 V CB 1.533 33.245 31.823 -0.186 0.000 0.995 109 V HN 1.028 nan 8.190 nan 0.000 0.429 110 V N 0.552 120.418 119.914 -0.080 0.000 3.258 110 V HA 0.697 4.822 4.120 0.009 0.000 0.299 110 V C -2.461 173.640 176.094 0.012 0.000 1.376 110 V CA -1.153 61.138 62.300 -0.014 0.000 1.063 110 V CB 1.757 33.619 31.823 0.064 0.000 1.103 110 V HN 0.518 nan 8.190 nan 0.000 0.451 111 P HA 0.111 nan 4.420 nan 0.000 0.220 111 P C -0.333 176.990 177.300 0.039 0.000 1.152 111 P CA 1.563 64.678 63.100 0.024 0.000 0.812 111 P CB -0.062 31.651 31.700 0.022 0.000 0.792 112 D N -3.144 117.299 120.400 0.071 0.000 2.692 112 D HA 0.146 4.791 4.640 0.009 0.000 0.290 112 D C 0.834 177.213 176.300 0.132 0.000 1.281 112 D CA -0.856 53.185 54.000 0.068 0.000 0.804 112 D CB -0.147 40.674 40.800 0.035 0.000 1.331 112 D HN -0.239 nan 8.370 nan 0.000 0.432 113 I N 0.325 120.937 120.570 0.069 0.000 2.163 113 I HA -0.251 3.925 4.170 0.009 0.000 0.243 113 I C 2.461 178.687 176.117 0.182 0.000 1.085 113 I CA 2.069 63.429 61.300 0.100 0.000 1.347 113 I CB -0.387 37.537 38.000 -0.127 0.000 1.044 113 I HN 0.622 nan 8.210 nan 0.000 0.408 114 A N 0.570 123.451 122.820 0.102 0.000 1.902 114 A HA -0.198 4.128 4.320 0.009 0.000 0.217 114 A C 2.530 180.185 177.584 0.119 0.000 1.181 114 A CA 1.912 54.005 52.037 0.093 0.000 0.623 114 A CB -0.906 18.126 19.000 0.053 0.000 0.818 114 A HN 0.451 nan 8.150 nan 0.000 0.443 115 A N -1.667 121.231 122.820 0.129 0.000 1.933 115 A HA -0.117 4.209 4.320 0.009 0.000 0.218 115 A C 2.129 179.834 177.584 0.203 0.000 1.175 115 A CA 1.729 53.847 52.037 0.135 0.000 0.628 115 A CB -0.738 18.328 19.000 0.109 0.000 0.814 115 A HN 0.744 nan 8.150 nan 0.000 0.444 116 Y N 0.770 121.168 120.300 0.165 0.000 2.163 116 Y HA -0.175 4.381 4.550 0.009 0.000 0.288 116 Y C 2.065 178.125 175.900 0.267 0.000 1.136 116 Y CA 1.871 60.111 58.100 0.233 0.000 1.147 116 Y CB -0.507 38.130 38.460 0.295 0.000 0.987 116 Y HN 0.421 nan 8.280 nan 0.000 0.509 117 D N 0.015 120.512 120.400 0.162 0.000 2.133 117 D HA -0.256 4.390 4.640 0.009 0.000 0.192 117 D C 2.155 178.454 176.300 -0.002 0.000 1.001 117 D CA 1.934 55.956 54.000 0.038 0.000 0.844 117 D CB -0.476 40.376 40.800 0.087 0.000 0.944 117 D HN 0.444 nan 8.370 nan 0.000 0.447 118 A N -0.917 121.923 122.820 0.033 0.000 2.015 118 A HA -0.048 4.278 4.320 0.009 0.000 0.219 118 A C 2.120 179.692 177.584 -0.021 0.000 1.163 118 A CA 1.155 53.202 52.037 0.017 0.000 0.646 118 A CB -0.968 18.058 19.000 0.043 0.000 0.806 118 A HN 0.445 nan 8.150 nan 0.000 0.448 119 F N -0.755 119.106 119.950 -0.148 0.000 2.084 119 F HA -0.164 4.367 4.527 0.007 0.000 0.296 119 F C 2.059 177.648 175.800 -0.352 0.000 1.111 119 F CA 1.768 59.632 58.000 -0.227 0.000 1.224 119 F CB -0.791 38.070 39.000 -0.233 0.000 0.991 119 F HN 0.314 nan 8.300 nan 0.000 0.471 120 Y N 1.933 121.720 120.300 -0.855 0.000 2.139 120 Y HA -0.294 4.261 4.550 0.008 0.000 0.282 120 Y C 2.274 177.835 175.900 -0.565 0.000 1.179 120 Y CA 2.395 59.996 58.100 -0.831 0.000 1.161 120 Y CB -0.359 37.723 38.460 -0.631 0.000 0.970 120 Y HN -0.028 nan 8.280 nan 0.000 0.511 121 K N 0.868 121.123 120.400 -0.242 0.000 2.097 121 K HA -0.107 4.219 4.320 0.009 0.000 0.206 121 K C 1.075 177.503 176.600 -0.287 0.000 1.049 121 K CA 1.113 57.281 56.287 -0.198 0.000 0.933 121 K CB -0.440 32.021 32.500 -0.065 0.000 0.717 121 K HN 0.388 nan 8.250 nan 0.000 0.442 125 A N 0.217 122.921 122.820 -0.194 0.000 1.969 125 A HA -0.120 4.206 4.320 0.009 0.000 0.218 125 A C 2.054 179.593 177.584 -0.076 0.000 1.169 125 A CA 1.900 53.875 52.037 -0.104 0.000 0.635 125 A CB -0.278 18.673 19.000 -0.082 0.000 0.810 125 A HN 0.365 nan 8.150 nan 0.000 0.445 126 K N -1.071 119.282 120.400 -0.080 0.000 2.361 126 K HA 0.282 4.608 4.320 0.009 0.000 0.194 126 K C 0.219 176.776 176.600 -0.073 0.000 1.032 126 K CA 0.410 56.661 56.287 -0.060 0.000 1.048 126 K CB 0.111 32.602 32.500 -0.014 0.000 0.842 126 K HN 0.771 nan 8.250 nan 0.000 0.526 127 I N -2.777 117.754 120.570 -0.066 0.000 3.042 127 I HA 0.501 4.676 4.170 0.009 0.000 0.310 127 I C -1.315 174.835 176.117 0.056 0.000 1.117 127 I CA -1.054 60.242 61.300 -0.007 0.000 1.003 127 I CB 2.303 40.331 38.000 0.047 0.000 1.228 127 I HN -0.350 nan 8.210 nan 0.000 0.443 128 E N 3.063 123.368 120.200 0.176 0.000 2.234 128 E HA 0.643 4.999 4.350 0.009 0.000 0.266 128 E C -1.166 175.595 176.600 0.268 0.000 0.877 128 E CA -0.503 56.015 56.400 0.197 0.000 0.758 128 E CB 2.433 32.241 29.700 0.179 0.000 1.170 128 E HN 0.653 nan 8.360 nan 0.000 0.415 129 I N 0.029 120.702 120.570 0.171 0.000 2.548 129 I HA 0.495 4.671 4.170 0.009 0.000 0.287 129 I C 1.114 177.301 176.117 0.117 0.000 1.103 129 I CA -0.895 60.498 61.300 0.154 0.000 1.049 129 I CB 1.607 39.700 38.000 0.155 0.000 1.232 129 I HN 0.594 nan 8.210 nan 0.000 0.429 130 R N 1.460 122.018 120.500 0.097 0.000 2.094 130 R HA -0.057 4.289 4.340 0.009 0.000 0.239 130 R C 0.098 176.451 176.300 0.089 0.000 1.137 130 R CA 2.523 58.667 56.100 0.073 0.000 0.943 130 R CB 0.116 30.444 30.300 0.047 0.000 0.850 130 R HN 0.908 nan 8.270 nan 0.000 0.433 131 D N -1.041 119.424 120.400 0.109 0.000 2.936 131 D HA 0.349 4.995 4.640 0.009 0.000 0.238 131 D C -1.361 175.035 176.300 0.159 0.000 1.248 131 D CA -0.532 53.540 54.000 0.121 0.000 0.903 131 D CB 2.759 43.618 40.800 0.099 0.000 1.544 131 D HN -0.039 nan 8.370 nan 0.000 0.543 132 V N 1.234 121.260 119.914 0.186 0.000 2.495 132 V HA 0.742 4.868 4.120 0.009 0.000 0.298 132 V C -0.036 176.171 176.094 0.187 0.000 1.031 132 V CA -0.632 61.807 62.300 0.231 0.000 0.871 132 V CB 1.807 33.843 31.823 0.356 0.000 0.988 132 V HN 0.597 nan 8.190 nan 0.000 0.432 133 S N 3.243 119.043 115.700 0.166 0.000 2.659 133 S HA 0.573 5.049 4.470 0.009 0.000 0.312 133 S C -0.332 174.334 174.600 0.109 0.000 1.114 133 S CA -0.409 57.862 58.200 0.120 0.000 1.063 133 S CB 1.147 64.406 63.200 0.097 0.000 0.996 133 S HN 0.738 nan 8.310 nan 0.000 0.478 134 S N 3.406 119.148 115.700 0.069 0.000 2.508 134 S HA 0.793 5.269 4.470 0.009 0.000 0.284 134 S C -0.256 174.281 174.600 -0.105 0.000 1.192 134 S CA -0.661 57.505 58.200 -0.058 0.000 1.070 134 S CB 1.465 64.571 63.200 -0.157 0.000 1.004 134 S HN 0.999 nan 8.310 nan 0.000 0.493 135 A N 2.662 125.385 122.820 -0.162 0.000 2.335 135 A HA 0.732 5.057 4.320 0.009 0.000 0.304 135 A C -0.976 176.512 177.584 -0.160 0.000 1.118 135 A CA -0.664 51.342 52.037 -0.052 0.000 0.757 135 A CB 0.336 19.364 19.000 0.046 0.000 1.188 135 A HN 0.669 nan 8.150 nan 0.000 0.460 136 F N 2.134 122.061 119.950 -0.040 0.000 2.420 136 F HA 0.524 5.055 4.527 0.007 0.000 0.352 136 F C 1.185 176.995 175.800 0.017 0.000 1.108 136 F CA 0.299 58.266 58.000 -0.055 0.000 1.162 136 F CB 1.423 40.369 39.000 -0.091 0.000 1.118 136 F HN 0.762 nan 8.300 nan 0.000 0.510 140 Q N 5.119 124.955 119.800 0.060 0.000 2.441 140 Q HA 0.262 4.608 4.340 0.009 0.000 0.234 140 Q C 0.409 176.454 176.000 0.075 0.000 1.078 140 Q CA -0.051 55.799 55.803 0.078 0.000 0.907 140 Q CB 0.490 29.265 28.738 0.061 0.000 1.269 140 Q HN 0.662 nan 8.270 nan 0.000 0.502 141 I N 2.539 123.154 120.570 0.075 0.000 2.333 141 I HA -0.068 4.108 4.170 0.009 0.000 0.246 141 I C 0.887 177.047 176.117 0.072 0.000 1.106 141 I CA 1.042 62.378 61.300 0.061 0.000 1.411 141 I CB 0.168 38.197 38.000 0.047 0.000 1.082 141 I HN 0.391 nan 8.210 nan 0.000 0.420 142 K N 0.124 120.580 120.400 0.093 0.000 2.468 142 K HA 0.305 4.631 4.320 0.009 0.000 0.252 142 K C -1.878 174.829 176.600 0.179 0.000 0.932 142 K CA -0.609 55.740 56.287 0.103 0.000 0.794 142 K CB 2.159 34.696 32.500 0.061 0.000 1.241 142 K HN -0.061 nan 8.250 nan 0.000 0.428 143 Y N 2.090 122.415 120.300 0.041 0.000 2.315 143 Y HA 0.336 4.891 4.550 0.008 0.000 0.324 143 Y C -1.520 174.404 175.900 0.039 0.000 1.062 143 Y CA -0.306 57.822 58.100 0.047 0.000 1.159 143 Y CB 2.041 40.530 38.460 0.048 0.000 1.145 143 Y HN 0.579 nan 8.280 nan 0.000 0.442 144 T N 2.720 117.003 114.554 -0.452 0.000 2.907 144 T HA 0.336 4.692 4.350 0.009 0.000 0.292 144 T C 0.612 175.011 174.700 -0.502 0.000 1.043 144 T CA 0.128 62.007 62.100 -0.368 0.000 1.003 144 T CB 1.414 70.197 68.868 -0.143 0.000 1.084 144 T HN 0.725 nan 8.240 nan 0.000 0.483 145 T N 0.200 114.567 114.554 -0.312 0.000 3.069 145 T HA 0.325 4.680 4.350 0.009 0.000 0.252 145 T C 0.316 174.961 174.700 -0.091 0.000 1.053 145 T CA -0.147 61.839 62.100 -0.190 0.000 0.964 145 T CB -0.155 68.657 68.868 -0.094 0.000 1.005 145 T HN 0.642 nan 8.240 nan 0.000 0.532 146 E N 1.860 122.012 120.200 -0.080 0.000 2.299 146 E HA 0.315 4.671 4.350 0.009 0.000 0.272 146 E C -0.373 176.211 176.600 -0.027 0.000 1.043 146 E CA -0.229 56.147 56.400 -0.039 0.000 0.895 146 E CB 0.640 30.322 29.700 -0.030 0.000 1.011 146 E HN 0.480 nan 8.360 nan 0.000 0.432 147 L N 5.508 126.728 121.223 -0.005 0.000 2.418 147 L HA 0.290 4.636 4.340 0.009 0.000 0.265 147 L C -1.767 175.125 176.870 0.037 0.000 1.143 147 L CA -2.161 52.691 54.840 0.019 0.000 0.809 147 L CB 0.109 42.185 42.059 0.028 0.000 1.124 147 L HN 0.361 nan 8.230 nan 0.000 0.456 148 P HA 0.077 nan 4.420 nan 0.000 0.271 148 P C -0.019 177.341 177.300 0.100 0.000 1.220 148 P CA -0.005 63.152 63.100 0.095 0.000 0.768 148 P CB 0.893 32.715 31.700 0.203 0.000 0.848 149 L N 0.917 122.152 121.223 0.021 0.000 2.693 149 L HA 0.095 4.441 4.340 0.009 0.000 0.235 149 L C 2.267 179.106 176.870 -0.051 0.000 1.127 149 L CA 0.772 55.618 54.840 0.010 0.000 0.914 149 L CB -0.558 41.500 42.059 -0.002 0.000 1.193 149 L HN 0.303 nan 8.230 nan 0.000 0.502 150 D N -0.277 120.019 120.400 -0.173 0.000 2.309 150 D HA -0.119 4.527 4.640 0.009 0.000 0.212 150 D C 0.643 176.711 176.300 -0.386 0.000 0.968 150 D CA 1.051 54.850 54.000 -0.335 0.000 0.882 150 D CB -0.261 40.239 40.800 -0.500 0.000 0.918 150 D HN 0.221 nan 8.370 nan 0.000 0.503 153 L N 0.000 121.245 121.223 0.037 0.000 2.949 153 L HA 0.000 4.346 4.340 0.009 0.000 0.249 153 L CA 0.000 54.856 54.840 0.027 0.000 0.813 153 L CB 0.000 42.081 42.059 0.036 0.000 0.961 153 L HN 0.000 nan 8.230 nan 0.000 0.502