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 2p5v_1_D DATA FIRST_RESID 3 DATA SEQUENCE QLTLDKTDIK ILQVLQENGR LTNVELSERV ALSPSPCLRR LKQLEDAGIV DATA SEQUENCE RQYAALLSPE SVNLGLQAFI RVSIRKAKDA REDFAASVRK WPEVLSCFAL DATA SEQUENCE TGETDYLLQA FFTDXNAFSH FVLDTLLSHH GVQDAQSSFV LKEIKHTTSL DATA SEQUENCE PLNHLL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.013 176.000 0.022 0.000 1.003 3 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 3 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 4 L N 1.868 123.106 121.223 0.025 0.000 2.543 4 L HA 0.294 4.634 4.340 0.000 0.000 0.285 4 L C -0.367 176.504 176.870 0.003 0.000 1.236 4 L CA 1.632 56.480 54.840 0.013 0.000 0.871 4 L CB 0.980 43.047 42.059 0.013 0.000 1.121 4 L HN 0.676 nan 8.230 nan 0.000 0.501 5 T N 5.175 119.724 114.554 -0.009 0.000 2.971 5 T HA 0.628 4.979 4.350 0.000 0.000 0.304 5 T C -1.140 173.544 174.700 -0.027 0.000 1.038 5 T CA -0.546 61.541 62.100 -0.021 0.000 1.007 5 T CB 0.492 69.353 68.868 -0.011 0.000 1.055 5 T HN 0.418 nan 8.240 nan 0.000 0.451 6 L N 4.158 125.356 121.223 -0.042 0.000 2.323 6 L HA 0.653 4.993 4.340 0.000 0.000 0.265 6 L C -0.151 176.697 176.870 -0.036 0.000 1.012 6 L CA -0.602 54.215 54.840 -0.038 0.000 0.820 6 L CB 2.014 44.043 42.059 -0.051 0.000 1.334 6 L HN 0.822 nan 8.230 nan 0.000 0.427 7 D N 0.003 120.387 120.400 -0.026 0.000 2.348 7 D HA 0.137 4.777 4.640 0.000 0.000 0.249 7 D C 0.797 177.082 176.300 -0.025 0.000 1.110 7 D CA -0.519 53.468 54.000 -0.022 0.000 0.967 7 D CB 0.736 41.528 40.800 -0.015 0.000 1.139 7 D HN 0.493 nan 8.370 nan 0.000 0.466 8 K N -0.402 119.986 120.400 -0.021 0.000 2.077 8 K HA -0.260 4.061 4.320 0.000 0.000 0.213 8 K C 1.495 178.085 176.600 -0.017 0.000 1.051 8 K CA 2.445 58.720 56.287 -0.019 0.000 0.929 8 K CB -0.425 32.067 32.500 -0.013 0.000 0.715 8 K HN 0.655 nan 8.250 nan 0.000 0.451 9 T N -0.768 113.778 114.554 -0.013 0.000 2.978 9 T HA -0.027 4.323 4.350 0.000 0.000 0.262 9 T C 1.352 176.046 174.700 -0.009 0.000 1.063 9 T CA 0.910 63.005 62.100 -0.009 0.000 1.140 9 T CB -0.158 68.707 68.868 -0.006 0.000 0.886 9 T HN 0.191 nan 8.240 nan 0.000 0.470 10 D N 1.431 121.823 120.400 -0.013 0.000 2.144 10 D HA 0.049 4.689 4.640 0.000 0.000 0.200 10 D C 2.041 178.329 176.300 -0.019 0.000 0.978 10 D CA 0.686 54.678 54.000 -0.013 0.000 0.833 10 D CB -0.194 40.597 40.800 -0.015 0.000 0.961 10 D HN 0.385 nan 8.370 nan 0.000 0.470 11 I N 0.913 121.466 120.570 -0.029 0.000 2.226 11 I HA -0.247 3.924 4.170 0.000 0.000 0.245 11 I C 2.485 178.589 176.117 -0.021 0.000 1.100 11 I CA 1.026 62.305 61.300 -0.036 0.000 1.374 11 I CB -0.102 37.867 38.000 -0.051 0.000 1.057 11 I HN -0.099 nan 8.210 nan 0.000 0.413 12 K N 1.026 121.417 120.400 -0.015 0.000 2.044 12 K HA -0.200 4.120 4.320 0.000 0.000 0.210 12 K C 2.122 178.721 176.600 -0.001 0.000 1.049 12 K CA 1.674 57.957 56.287 -0.007 0.000 0.927 12 K CB -0.163 32.334 32.500 -0.005 0.000 0.713 12 K HN 0.234 nan 8.250 nan 0.000 0.443 13 I N 1.014 121.584 120.570 0.001 0.000 2.127 13 I HA -0.347 3.823 4.170 0.000 0.000 0.241 13 I C 2.179 178.304 176.117 0.012 0.000 1.075 13 I CA 1.347 62.653 61.300 0.009 0.000 1.334 13 I CB -0.253 37.754 38.000 0.011 0.000 1.040 13 I HN 0.199 nan 8.210 nan 0.000 0.405 14 L N -0.156 121.069 121.223 0.002 0.000 2.083 14 L HA -0.249 4.091 4.340 0.000 0.000 0.209 14 L C 2.600 179.469 176.870 -0.000 0.000 1.083 14 L CA 1.389 56.228 54.840 -0.001 0.000 0.752 14 L CB -0.555 41.496 42.059 -0.014 0.000 0.899 14 L HN 0.345 nan 8.230 nan 0.000 0.433 15 Q N -0.839 118.960 119.800 -0.002 0.000 2.167 15 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 15 Q C 2.328 178.333 176.000 0.007 0.000 0.970 15 Q CA 1.195 56.998 55.803 0.000 0.000 0.855 15 Q CB 0.005 28.741 28.738 -0.002 0.000 0.911 15 Q HN 0.362 nan 8.270 nan 0.000 0.438 16 V N 0.456 120.377 119.914 0.012 0.000 2.323 16 V HA -0.211 3.909 4.120 0.000 0.000 0.244 16 V C 2.033 178.146 176.094 0.031 0.000 1.041 16 V CA 1.071 63.382 62.300 0.018 0.000 1.025 16 V CB -0.363 31.471 31.823 0.018 0.000 0.656 16 V HN 0.292 nan 8.190 nan 0.000 0.451 17 L N -0.067 121.181 121.223 0.042 0.000 2.079 17 L HA -0.191 4.150 4.340 0.000 0.000 0.210 17 L C 2.536 179.440 176.870 0.057 0.000 1.081 17 L CA 1.803 56.689 54.840 0.076 0.000 0.752 17 L CB -1.170 40.944 42.059 0.091 0.000 0.896 17 L HN 0.411 nan 8.230 nan 0.000 0.433 18 Q N -1.088 118.723 119.800 0.019 0.000 2.124 18 Q HA -0.188 4.153 4.340 0.000 0.000 0.202 18 Q C 1.939 177.944 176.000 0.008 0.000 0.977 18 Q CA 1.252 57.056 55.803 0.001 0.000 0.850 18 Q CB 0.020 28.752 28.738 -0.010 0.000 0.901 18 Q HN 0.542 nan 8.270 nan 0.000 0.429 19 E N 0.548 120.757 120.200 0.014 0.000 2.122 19 E HA -0.033 4.317 4.350 0.000 0.000 0.190 19 E C -0.002 176.611 176.600 0.022 0.000 0.977 19 E CA 0.649 57.056 56.400 0.012 0.000 0.820 19 E CB 0.135 29.841 29.700 0.010 0.000 0.770 19 E HN 0.358 nan 8.360 nan 0.000 0.462 20 N N -0.378 118.343 118.700 0.034 0.000 2.762 20 N HA 0.203 4.943 4.740 0.000 0.000 0.252 20 N C 0.457 176.008 175.510 0.069 0.000 1.269 20 N CA -0.057 53.017 53.050 0.040 0.000 0.799 20 N CB 1.442 39.945 38.487 0.027 0.000 1.173 20 N HN -0.025 nan 8.380 nan 0.000 0.516 21 G N 0.177 109.038 108.800 0.101 0.000 2.559 21 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 21 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 21 G C 0.991 175.948 174.900 0.094 0.000 1.126 21 G CA 0.265 45.488 45.100 0.205 0.000 0.778 21 G HN 0.352 nan 8.290 nan 0.000 0.543 22 R N -0.144 120.372 120.500 0.026 0.000 2.935 22 R HA 0.421 4.761 4.340 0.000 0.000 0.354 22 R C -0.456 175.823 176.300 -0.034 0.000 1.206 22 R CA -0.316 55.763 56.100 -0.035 0.000 1.082 22 R CB -0.160 30.127 30.300 -0.021 0.000 1.431 22 R HN 0.143 nan 8.270 nan 0.000 0.582 23 L N 1.245 122.453 121.223 -0.025 0.000 2.307 23 L HA 0.321 4.661 4.340 0.000 0.000 0.282 23 L C 0.961 177.811 176.870 -0.033 0.000 1.051 23 L CA -0.580 54.249 54.840 -0.018 0.000 0.804 23 L CB 1.726 43.786 42.059 0.002 0.000 1.197 23 L HN 0.294 nan 8.230 nan 0.000 0.431 24 T N -1.395 113.143 114.554 -0.027 0.000 2.748 24 T HA -0.033 4.317 4.350 0.000 0.000 0.304 24 T C 1.038 175.727 174.700 -0.019 0.000 1.041 24 T CA -0.244 61.839 62.100 -0.028 0.000 1.033 24 T CB 0.676 69.531 68.868 -0.022 0.000 0.995 24 T HN 0.726 nan 8.240 nan 0.000 0.536 25 N N -0.014 118.675 118.700 -0.018 0.000 2.188 25 N HA -0.126 4.614 4.740 0.000 0.000 0.184 25 N C 1.823 177.329 175.510 -0.006 0.000 1.018 25 N CA 1.091 54.135 53.050 -0.011 0.000 0.858 25 N CB -0.195 38.286 38.487 -0.010 0.000 0.989 25 N HN 0.503 nan 8.380 nan 0.000 0.426 26 V N 1.654 121.563 119.914 -0.008 0.000 2.343 26 V HA -0.192 3.928 4.120 0.000 0.000 0.247 26 V C 2.054 178.145 176.094 -0.004 0.000 1.051 26 V CA 1.669 63.966 62.300 -0.005 0.000 1.036 26 V CB -0.523 31.296 31.823 -0.006 0.000 0.654 26 V HN 0.341 nan 8.190 nan 0.000 0.451 27 E N -0.291 119.906 120.200 -0.005 0.000 2.077 27 E HA -0.232 4.118 4.350 0.000 0.000 0.193 27 E C 2.119 178.720 176.600 0.001 0.000 0.989 27 E CA 1.289 57.687 56.400 -0.002 0.000 0.800 27 E CB -0.204 29.493 29.700 -0.004 0.000 0.746 27 E HN 0.418 nan 8.360 nan 0.000 0.452 28 L N 0.990 122.214 121.223 0.002 0.000 2.027 28 L HA -0.158 4.183 4.340 0.000 0.000 0.206 28 L C 2.443 179.316 176.870 0.006 0.000 1.074 28 L CA 2.090 56.934 54.840 0.007 0.000 0.745 28 L CB -0.906 41.160 42.059 0.011 0.000 0.898 28 L HN 0.032 nan 8.230 nan 0.000 0.433 29 S N -0.646 115.056 115.700 0.003 0.000 2.372 29 S HA -0.307 4.163 4.470 0.000 0.000 0.227 29 S C 1.874 176.475 174.600 0.002 0.000 1.044 29 S CA 1.976 60.177 58.200 0.002 0.000 1.050 29 S CB -0.499 62.702 63.200 0.000 0.000 0.901 29 S HN 0.667 nan 8.310 nan 0.000 0.447 30 E N 0.145 120.346 120.200 0.001 0.000 2.051 30 E HA -0.102 4.248 4.350 0.000 0.000 0.192 30 E C 2.497 179.098 176.600 0.002 0.000 0.991 30 E CA 1.203 57.603 56.400 0.001 0.000 0.799 30 E CB -0.151 29.549 29.700 0.001 0.000 0.748 30 E HN 0.363 nan 8.360 nan 0.000 0.449 31 R N 0.232 120.734 120.500 0.003 0.000 2.105 31 R HA -0.131 4.209 4.340 0.000 0.000 0.239 31 R C 2.294 178.596 176.300 0.004 0.000 1.135 31 R CA 1.399 57.501 56.100 0.004 0.000 0.967 31 R CB -0.264 30.040 30.300 0.007 0.000 0.861 31 R HN 0.259 nan 8.270 nan 0.000 0.442 32 V N -4.221 115.695 119.914 0.004 0.000 3.650 32 V HA 0.469 4.589 4.120 0.000 0.000 0.271 32 V C 0.693 176.788 176.094 0.001 0.000 1.281 32 V CA 0.206 62.508 62.300 0.002 0.000 1.120 32 V CB -0.081 31.744 31.823 0.003 0.000 0.856 32 V HN 0.227 nan 8.190 nan 0.000 0.443 33 A N -0.066 122.754 122.820 0.001 0.000 2.971 33 A HA -0.106 4.214 4.320 0.000 0.000 0.280 33 A C -0.201 177.383 177.584 0.000 0.000 1.430 33 A CA 1.248 53.285 52.037 0.000 0.000 0.749 33 A CB -2.337 16.663 19.000 -0.000 0.000 1.038 33 A HN 0.659 nan 8.150 nan 0.000 0.510 34 L N -0.627 120.596 121.223 0.001 0.000 2.283 34 L HA 0.691 5.031 4.340 0.000 0.000 0.259 34 L C 0.787 177.657 176.870 0.000 0.000 1.027 34 L CA -0.949 53.892 54.840 0.000 0.000 0.828 34 L CB 2.159 44.218 42.059 0.001 0.000 1.380 34 L HN 0.315 nan 8.230 nan 0.000 0.425 35 S N 0.557 116.257 115.700 -0.000 0.000 2.617 35 S HA 0.210 4.680 4.470 0.000 0.000 0.269 35 S C -1.853 172.747 174.600 -0.000 0.000 1.292 35 S CA -0.976 57.224 58.200 -0.000 0.000 1.010 35 S CB 1.367 64.567 63.200 -0.001 0.000 0.944 35 S HN 0.421 nan 8.310 nan 0.000 0.536 36 P HA -0.124 nan 4.420 nan 0.000 0.216 36 P C 1.676 178.975 177.300 -0.001 0.000 1.150 36 P CA 0.990 64.089 63.100 -0.001 0.000 0.837 36 P CB 0.053 31.752 31.700 -0.003 0.000 0.786 37 S N -0.366 115.333 115.700 -0.001 0.000 2.338 37 S HA -0.039 4.432 4.470 0.000 0.000 0.218 37 S C -0.517 174.084 174.600 0.001 0.000 1.032 37 S CA 1.668 59.868 58.200 -0.000 0.000 0.999 37 S CB -1.992 61.207 63.200 -0.001 0.000 0.905 37 S HN 0.052 nan 8.310 nan 0.000 0.439 38 P HA -0.010 nan 4.420 nan 0.000 0.216 38 P C 1.917 179.218 177.300 0.002 0.000 1.150 38 P CA 0.839 63.940 63.100 0.001 0.000 0.837 38 P CB -0.421 31.280 31.700 0.001 0.000 0.786 39 C N -1.026 118.276 119.300 0.003 0.000 2.446 39 C HA -0.072 4.389 4.460 0.000 0.000 0.277 39 C C 2.519 177.513 174.990 0.006 0.000 1.275 39 C CA 0.503 59.524 59.018 0.004 0.000 1.727 39 C CB -1.874 25.868 27.740 0.004 0.000 2.010 39 C HN 0.105 nan 8.230 nan 0.000 0.486 40 L N 1.678 122.904 121.223 0.005 0.000 2.046 40 L HA -0.036 4.304 4.340 0.000 0.000 0.208 40 L C 2.693 179.568 176.870 0.008 0.000 1.077 40 L CA 2.307 57.150 54.840 0.006 0.000 0.747 40 L CB -0.993 41.067 42.059 0.002 0.000 0.896 40 L HN 0.335 nan 8.230 nan 0.000 0.432 41 R N -0.255 120.248 120.500 0.006 0.000 2.091 41 R HA -0.138 4.202 4.340 0.000 0.000 0.238 41 R C 2.279 178.584 176.300 0.008 0.000 1.136 41 R CA 1.518 57.621 56.100 0.006 0.000 0.959 41 R CB -0.451 29.851 30.300 0.004 0.000 0.856 41 R HN 0.256 nan 8.270 nan 0.000 0.437 42 R N 0.279 120.783 120.500 0.007 0.000 2.073 42 R HA -0.111 4.229 4.340 0.000 0.000 0.234 42 R C 2.181 178.488 176.300 0.013 0.000 1.134 42 R CA 1.390 57.495 56.100 0.008 0.000 0.952 42 R CB -1.218 29.085 30.300 0.006 0.000 0.850 42 R HN 0.294 nan 8.270 nan 0.000 0.433 43 L N 1.759 122.993 121.223 0.018 0.000 2.046 43 L HA -0.177 4.163 4.340 0.000 0.000 0.208 43 L C 2.282 179.171 176.870 0.032 0.000 1.077 43 L CA 1.883 56.741 54.840 0.029 0.000 0.747 43 L CB -0.608 41.471 42.059 0.034 0.000 0.896 43 L HN -0.029 nan 8.230 nan 0.000 0.432 44 K N 0.106 120.521 120.400 0.024 0.000 1.977 44 K HA -0.276 4.044 4.320 0.000 0.000 0.218 44 K C 2.159 178.772 176.600 0.021 0.000 1.051 44 K CA 2.480 58.781 56.287 0.023 0.000 0.953 44 K CB -0.617 31.892 32.500 0.015 0.000 0.727 44 K HN 0.699 nan 8.250 nan 0.000 0.445 45 Q N 0.167 119.976 119.800 0.015 0.000 2.152 45 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 45 Q C 2.152 178.159 176.000 0.011 0.000 0.985 45 Q CA 1.834 57.644 55.803 0.011 0.000 0.863 45 Q CB -0.511 28.231 28.738 0.007 0.000 0.904 45 Q HN 0.359 nan 8.270 nan 0.000 0.422 46 L N 0.510 121.741 121.223 0.013 0.000 2.056 46 L HA -0.137 4.203 4.340 0.000 0.000 0.207 46 L C 2.560 179.439 176.870 0.014 0.000 1.078 46 L CA 1.554 56.401 54.840 0.011 0.000 0.749 46 L CB -0.334 41.732 42.059 0.012 0.000 0.901 46 L HN 0.280 nan 8.230 nan 0.000 0.433 47 E N 0.064 120.281 120.200 0.028 0.000 2.106 47 E HA -0.202 4.148 4.350 0.000 0.000 0.192 47 E C 1.335 177.951 176.600 0.027 0.000 0.984 47 E CA 1.121 57.544 56.400 0.038 0.000 0.806 47 E CB 0.198 29.940 29.700 0.070 0.000 0.750 47 E HN 0.407 nan 8.360 nan 0.000 0.458 48 D N -0.587 119.826 120.400 0.022 0.000 2.347 48 D HA -0.013 4.627 4.640 0.000 0.000 0.215 48 D C 1.085 177.392 176.300 0.011 0.000 0.976 48 D CA 0.639 54.649 54.000 0.017 0.000 0.884 48 D CB 0.212 41.022 40.800 0.015 0.000 0.915 48 D HN 0.181 nan 8.370 nan 0.000 0.526 49 A N -0.301 122.525 122.820 0.009 0.000 2.218 49 A HA 0.467 4.787 4.320 0.000 0.000 0.209 49 A C 1.860 179.447 177.584 0.004 0.000 1.168 49 A CA 0.808 52.848 52.037 0.006 0.000 0.804 49 A CB -0.146 18.856 19.000 0.004 0.000 0.834 49 A HN 0.208 nan 8.150 nan 0.000 0.482 50 G N -0.591 108.210 108.800 0.003 0.000 2.157 50 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 50 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 50 G C 0.857 175.751 174.900 -0.011 0.000 0.979 50 G CA 0.479 45.577 45.100 -0.002 0.000 0.650 50 G HN 0.405 nan 8.290 nan 0.000 0.529 51 I N 0.100 120.663 120.570 -0.012 0.000 2.202 51 I HA -0.065 4.105 4.170 0.000 0.000 0.242 51 I C 1.407 177.497 176.117 -0.044 0.000 1.091 51 I CA 1.156 62.444 61.300 -0.019 0.000 1.368 51 I CB -0.219 37.772 38.000 -0.014 0.000 1.058 51 I HN 0.085 nan 8.210 nan 0.000 0.410 52 V N 2.859 122.735 119.914 -0.063 0.000 2.408 52 V HA 0.074 4.195 4.120 0.000 0.000 0.267 52 V C 1.209 177.230 176.094 -0.123 0.000 1.047 52 V CA -0.120 62.097 62.300 -0.139 0.000 0.937 52 V CB 0.887 32.593 31.823 -0.195 0.000 0.999 52 V HN 0.425 nan 8.190 nan 0.000 0.472 53 R N 3.365 123.787 120.500 -0.130 0.000 2.237 53 R HA 0.334 4.674 4.340 0.000 0.000 0.195 53 R C 0.641 176.886 176.300 -0.092 0.000 0.956 53 R CA -0.022 56.030 56.100 -0.081 0.000 1.029 53 R CB 0.714 30.986 30.300 -0.047 0.000 0.972 53 R HN 0.641 nan 8.270 nan 0.000 0.493 54 Q N -0.330 119.364 119.800 -0.178 0.000 2.594 54 Q HA 0.230 4.571 4.340 0.000 0.000 0.278 54 Q C -1.912 173.918 176.000 -0.282 0.000 0.961 54 Q CA -0.755 54.970 55.803 -0.130 0.000 0.844 54 Q CB 1.700 30.411 28.738 -0.045 0.000 1.475 54 Q HN 0.148 nan 8.270 nan 0.000 0.389 55 Y N -0.000 120.300 120.300 -0.000 0.000 2.361 55 Y HA 0.795 5.345 4.550 0.000 0.000 0.332 55 Y C 0.123 176.021 175.900 -0.004 0.000 1.101 55 Y CA -0.238 57.861 58.100 -0.002 0.000 1.137 55 Y CB 2.306 40.764 38.460 -0.003 0.000 1.207 55 Y HN 0.620 nan 8.280 nan 0.000 0.463 56 A N 1.534 124.432 122.820 0.130 0.000 2.486 56 A HA 0.835 5.155 4.320 0.000 0.000 0.300 56 A C -1.237 176.381 177.584 0.057 0.000 1.048 56 A CA -0.746 51.333 52.037 0.069 0.000 0.696 56 A CB 0.794 19.813 19.000 0.031 0.000 1.278 56 A HN 0.851 nan 8.150 nan 0.000 0.405 57 A N 1.850 124.691 122.820 0.035 0.000 2.366 57 A HA 0.631 4.951 4.320 0.000 0.000 0.272 57 A C -0.334 177.253 177.584 0.006 0.000 1.135 57 A CA -0.083 51.965 52.037 0.018 0.000 0.804 57 A CB -0.222 18.782 19.000 0.008 0.000 1.064 57 A HN 0.822 nan 8.150 nan 0.000 0.499 58 L N 3.277 124.504 121.223 0.005 0.000 2.317 58 L HA 0.513 4.853 4.340 0.000 0.000 0.281 58 L C -0.348 176.515 176.870 -0.010 0.000 1.024 58 L CA -0.352 54.488 54.840 -0.000 0.000 0.810 58 L CB 1.256 43.322 42.059 0.010 0.000 1.240 58 L HN 0.586 nan 8.230 nan 0.000 0.427 59 L N 1.203 122.405 121.223 -0.034 0.000 2.334 59 L HA 0.445 4.785 4.340 0.000 0.000 0.270 59 L C 0.421 177.258 176.870 -0.055 0.000 1.018 59 L CA -0.608 54.203 54.840 -0.050 0.000 0.811 59 L CB 1.937 43.948 42.059 -0.079 0.000 1.271 59 L HN 0.558 nan 8.230 nan 0.000 0.443 60 S N 1.109 116.783 115.700 -0.044 0.000 2.448 60 S HA 0.232 4.702 4.470 0.000 0.000 0.279 60 S C -1.697 172.854 174.600 -0.081 0.000 1.195 60 S CA -1.257 56.921 58.200 -0.037 0.000 1.051 60 S CB 0.907 64.100 63.200 -0.012 0.000 0.948 60 S HN 0.344 nan 8.310 nan 0.000 0.493 61 P HA -0.099 nan 4.420 nan 0.000 0.216 61 P C 1.270 178.541 177.300 -0.047 0.000 1.150 61 P CA 0.963 63.962 63.100 -0.169 0.000 0.837 61 P CB 0.151 31.744 31.700 -0.179 0.000 0.786 62 E N -0.126 120.074 120.200 0.000 0.000 2.110 62 E HA -0.136 4.214 4.350 0.000 0.000 0.193 62 E C 2.096 178.697 176.600 0.002 0.000 0.988 62 E CA 1.723 58.133 56.400 0.018 0.000 0.804 62 E CB -0.760 28.957 29.700 0.028 0.000 0.745 62 E HN 0.371 nan 8.360 nan 0.000 0.458 63 S N 0.852 116.546 115.700 -0.010 0.000 2.419 63 S HA -0.103 4.368 4.470 0.000 0.000 0.233 63 S C 1.872 176.462 174.600 -0.018 0.000 1.016 63 S CA 1.169 59.362 58.200 -0.012 0.000 0.974 63 S CB -0.412 62.779 63.200 -0.016 0.000 0.786 63 S HN 0.144 nan 8.310 nan 0.000 0.492 64 V N -1.520 118.375 119.914 -0.032 0.000 3.043 64 V HA 0.487 4.607 4.120 0.000 0.000 0.357 64 V C 0.439 176.522 176.094 -0.018 0.000 1.372 64 V CA 0.051 62.332 62.300 -0.033 0.000 1.214 64 V CB -1.405 30.383 31.823 -0.059 0.000 1.224 64 V HN 0.455 nan 8.190 nan 0.000 0.507 65 N N 0.441 119.141 118.700 -0.001 0.000 2.741 65 N HA -0.225 4.515 4.740 0.000 0.000 0.251 65 N C -0.272 175.263 175.510 0.041 0.000 1.112 65 N CA 1.146 54.208 53.050 0.020 0.000 0.750 65 N CB -1.786 36.714 38.487 0.021 0.000 1.119 65 N HN 0.738 nan 8.380 nan 0.000 0.561 66 L N -0.199 121.048 121.223 0.040 0.000 2.449 66 L HA 0.361 4.702 4.340 0.000 0.000 0.255 66 L C 1.838 178.807 176.870 0.165 0.000 1.167 66 L CA 0.120 55.022 54.840 0.103 0.000 1.090 66 L CB 0.203 42.293 42.059 0.053 0.000 1.385 66 L HN 0.306 nan 8.230 nan 0.000 0.411 67 G N 1.883 110.759 108.800 0.127 0.000 2.484 67 G HA2 -0.081 3.880 3.960 0.000 0.000 0.218 67 G HA3 -0.081 3.880 3.960 0.000 0.000 0.218 67 G C 0.379 175.348 174.900 0.115 0.000 1.130 67 G CA 0.155 45.317 45.100 0.104 0.000 0.784 67 G HN 0.293 nan 8.290 nan 0.000 0.543 68 L N 0.290 121.605 121.223 0.152 0.000 2.298 68 L HA 0.521 4.862 4.340 0.000 0.000 0.284 68 L C -0.550 176.386 176.870 0.109 0.000 1.013 68 L CA -0.933 53.975 54.840 0.113 0.000 0.824 68 L CB 1.949 44.062 42.059 0.091 0.000 1.221 68 L HN 0.098 nan 8.230 nan 0.000 0.418 69 Q N 4.107 123.881 119.800 -0.044 0.000 2.348 69 Q HA 0.796 5.136 4.340 0.000 0.000 0.265 69 Q C -1.331 174.535 176.000 -0.223 0.000 0.998 69 Q CA -0.613 54.932 55.803 -0.429 0.000 0.831 69 Q CB 1.565 29.948 28.738 -0.591 0.000 1.251 69 Q HN 0.847 nan 8.270 nan 0.000 0.456 70 A N 4.046 126.706 122.820 -0.266 0.000 2.324 70 A HA 0.701 5.021 4.320 0.000 0.000 0.330 70 A C -1.437 175.886 177.584 -0.436 0.000 1.165 70 A CA -0.507 51.360 52.037 -0.283 0.000 0.813 70 A CB 0.602 19.538 19.000 -0.107 0.000 1.197 70 A HN 0.739 nan 8.150 nan 0.000 0.484 71 F N 1.929 121.729 119.950 -0.250 0.000 2.361 71 F HA 0.495 5.022 4.527 0.000 0.000 0.364 71 F C -0.028 175.717 175.800 -0.092 0.000 1.117 71 F CA -0.156 57.776 58.000 -0.114 0.000 1.071 71 F CB 1.498 40.435 39.000 -0.105 0.000 1.188 71 F HN 0.327 nan 8.300 nan 0.000 0.464 72 I N 4.401 125.080 120.570 0.180 0.000 2.339 72 I HA 0.416 4.586 4.170 0.000 0.000 0.290 72 I C -0.292 175.949 176.117 0.207 0.000 0.994 72 I CA -0.760 60.655 61.300 0.192 0.000 1.191 72 I CB 1.315 39.492 38.000 0.294 0.000 1.343 72 I HN 0.426 nan 8.210 nan 0.000 0.458 73 R N 5.520 126.110 120.500 0.150 0.000 2.196 73 R HA 0.511 4.851 4.340 0.000 0.000 0.340 73 R C -1.000 175.373 176.300 0.122 0.000 1.043 73 R CA -0.554 55.627 56.100 0.136 0.000 0.883 73 R CB 1.207 31.557 30.300 0.082 0.000 1.078 73 R HN 0.355 nan 8.270 nan 0.000 0.462 74 V N 2.604 122.608 119.914 0.149 0.000 2.398 74 V HA 0.211 4.331 4.120 0.000 0.000 0.286 74 V C 0.037 176.162 176.094 0.051 0.000 1.026 74 V CA -0.550 61.795 62.300 0.074 0.000 0.868 74 V CB 1.836 33.681 31.823 0.036 0.000 0.982 74 V HN 0.722 nan 8.190 nan 0.000 0.443 75 S N 5.240 120.935 115.700 -0.009 0.000 2.438 75 S HA 0.554 5.025 4.470 0.000 0.000 0.293 75 S C -0.262 174.298 174.600 -0.066 0.000 1.141 75 S CA -0.280 57.914 58.200 -0.011 0.000 1.080 75 S CB 1.094 64.289 63.200 -0.008 0.000 0.978 75 S HN 0.578 nan 8.310 nan 0.000 0.479 76 I N 3.235 123.786 120.570 -0.031 0.000 2.472 76 I HA 0.228 4.398 4.170 0.000 0.000 0.290 76 I C 0.674 176.772 176.117 -0.030 0.000 1.016 76 I CA -0.463 60.793 61.300 -0.074 0.000 1.348 76 I CB 0.611 38.654 38.000 0.071 0.000 1.417 76 I HN 0.535 nan 8.210 nan 0.000 0.521 77 R N 4.443 124.922 120.500 -0.036 0.000 2.585 77 R HA 0.023 4.364 4.340 0.000 0.000 0.275 77 R C -0.301 176.014 176.300 0.025 0.000 1.018 77 R CA -0.145 55.958 56.100 0.004 0.000 1.072 77 R CB 0.349 30.662 30.300 0.022 0.000 0.953 77 R HN 0.309 nan 8.270 nan 0.000 0.419 78 K N 2.385 122.800 120.400 0.025 0.000 2.502 78 K HA 0.240 4.560 4.320 0.000 0.000 0.244 78 K C -0.611 176.011 176.600 0.036 0.000 1.249 78 K CA -0.026 56.279 56.287 0.030 0.000 1.193 78 K CB 0.855 33.367 32.500 0.021 0.000 1.674 78 K HN 0.554 nan 8.250 nan 0.000 0.302 79 A N 0.850 123.700 122.820 0.049 0.000 2.485 79 A HA 0.606 4.926 4.320 0.000 0.000 0.292 79 A C -0.954 176.669 177.584 0.065 0.000 1.147 79 A CA -1.091 50.979 52.037 0.055 0.000 0.750 79 A CB 0.828 19.867 19.000 0.066 0.000 1.331 79 A HN 0.436 nan 8.150 nan 0.000 0.419 80 K N 0.374 120.810 120.400 0.061 0.000 2.350 80 K HA 0.408 4.729 4.320 0.000 0.000 0.279 80 K C -0.984 175.666 176.600 0.084 0.000 1.027 80 K CA 0.341 56.665 56.287 0.062 0.000 0.969 80 K CB 0.403 32.931 32.500 0.047 0.000 0.954 80 K HN 0.495 nan 8.250 nan 0.000 0.474 81 D N 0.670 121.122 120.400 0.085 0.000 2.946 81 D HA -0.261 4.379 4.640 0.000 0.000 0.202 81 D C 0.974 177.356 176.300 0.137 0.000 1.068 81 D CA 1.535 55.597 54.000 0.103 0.000 1.011 81 D CB -1.357 39.503 40.800 0.100 0.000 1.105 81 D HN 0.690 nan 8.370 nan 0.000 0.425 82 A N 0.367 123.264 122.820 0.128 0.000 1.898 82 A HA -0.134 4.186 4.320 0.000 0.000 0.216 82 A C 2.232 179.892 177.584 0.127 0.000 1.181 82 A CA 1.749 53.859 52.037 0.121 0.000 0.620 82 A CB -0.213 18.839 19.000 0.086 0.000 0.819 82 A HN 0.311 nan 8.150 nan 0.000 0.442 83 R N -0.653 119.932 120.500 0.142 0.000 2.073 83 R HA -0.135 4.205 4.340 0.000 0.000 0.234 83 R C 2.170 178.560 176.300 0.150 0.000 1.134 83 R CA 1.580 57.800 56.100 0.200 0.000 0.952 83 R CB -0.330 30.112 30.300 0.237 0.000 0.850 83 R HN 0.451 nan 8.270 nan 0.000 0.433 84 E N 0.800 121.068 120.200 0.113 0.000 2.038 84 E HA -0.170 4.180 4.350 0.000 0.000 0.195 84 E C 1.649 178.277 176.600 0.047 0.000 1.000 84 E CA 1.486 57.927 56.400 0.067 0.000 0.803 84 E CB -0.363 29.375 29.700 0.064 0.000 0.750 84 E HN 0.206 nan 8.360 nan 0.000 0.448 85 D N -0.574 119.890 120.400 0.106 0.000 2.133 85 D HA -0.174 4.466 4.640 0.000 0.000 0.195 85 D C 1.711 178.078 176.300 0.111 0.000 0.997 85 D CA 0.784 54.873 54.000 0.148 0.000 0.840 85 D CB -0.360 40.599 40.800 0.264 0.000 0.947 85 D HN 0.158 nan 8.370 nan 0.000 0.452 86 F N 1.326 121.202 119.950 -0.122 0.000 2.163 86 F HA -0.011 4.516 4.527 0.000 0.000 0.297 86 F C 2.176 177.690 175.800 -0.477 0.000 1.094 86 F CA 1.233 58.955 58.000 -0.463 0.000 1.290 86 F CB -0.435 38.260 39.000 -0.508 0.000 1.017 86 F HN -0.059 nan 8.300 nan 0.000 0.483 87 A N 0.844 123.418 122.820 -0.409 0.000 1.873 87 A HA -0.198 4.122 4.320 0.000 0.000 0.218 87 A C 2.473 179.791 177.584 -0.443 0.000 1.193 87 A CA 2.419 54.204 52.037 -0.420 0.000 0.629 87 A CB -1.704 17.207 19.000 -0.149 0.000 0.826 87 A HN 0.539 nan 8.150 nan 0.000 0.447 88 A N -0.854 121.787 122.820 -0.299 0.000 1.908 88 A HA -0.084 4.236 4.320 0.000 0.000 0.218 88 A C 2.465 179.814 177.584 -0.391 0.000 1.181 88 A CA 2.228 54.114 52.037 -0.253 0.000 0.627 88 A CB -0.867 18.061 19.000 -0.120 0.000 0.818 88 A HN 0.488 nan 8.150 nan 0.000 0.445 89 S N -0.572 114.809 115.700 -0.532 0.000 2.355 89 S HA -0.106 4.364 4.470 0.000 0.000 0.222 89 S C 1.877 175.552 174.600 -1.541 0.000 1.031 89 S CA 1.261 58.964 58.200 -0.828 0.000 0.993 89 S CB -0.484 62.320 63.200 -0.659 0.000 0.859 89 S HN 0.320 nan 8.310 nan 0.000 0.453 90 V N 2.278 121.243 119.914 -1.582 0.000 2.392 90 V HA -0.201 3.919 4.120 0.000 0.000 0.249 90 V C 2.408 178.110 176.094 -0.654 0.000 1.059 90 V CA 1.646 63.194 62.300 -1.253 0.000 1.051 90 V CB -0.640 30.565 31.823 -1.031 0.000 0.658 90 V HN 0.394 nan 8.190 nan 0.000 0.455 91 R N 0.003 120.182 120.500 -0.535 0.000 2.152 91 R HA -0.110 4.231 4.340 0.000 0.000 0.232 91 R C 1.847 178.005 176.300 -0.237 0.000 1.117 91 R CA 0.991 56.906 56.100 -0.309 0.000 0.981 91 R CB -0.181 29.971 30.300 -0.247 0.000 0.870 91 R HN 0.510 nan 8.270 nan 0.000 0.451 92 K N -0.653 119.553 120.400 -0.323 0.000 2.387 92 K HA 0.034 4.354 4.320 0.000 0.000 0.198 92 K C -0.523 176.106 176.600 0.049 0.000 1.022 92 K CA -0.030 56.166 56.287 -0.151 0.000 1.128 92 K CB 0.473 32.890 32.500 -0.138 0.000 0.853 92 K HN 0.039 nan 8.250 nan 0.000 0.523 93 W N 1.882 123.167 121.300 -0.024 0.000 2.282 93 W HA 0.264 4.924 4.660 0.000 0.000 0.322 93 W C -2.246 174.236 176.519 -0.061 0.000 1.011 93 W CA -3.003 54.349 57.345 0.012 0.000 1.392 93 W CB 0.701 30.226 29.460 0.108 0.000 1.215 93 W HN -0.072 nan 8.180 nan 0.000 0.394 94 P HA -0.199 nan 4.420 nan 0.000 0.220 94 P C 1.535 178.795 177.300 -0.067 0.000 1.148 94 P CA 1.805 64.915 63.100 0.018 0.000 0.803 94 P CB 0.295 31.997 31.700 0.005 0.000 0.782 95 E N -0.206 119.900 120.200 -0.157 0.000 2.268 95 E HA -0.049 4.301 4.350 0.000 0.000 0.195 95 E C 0.312 176.708 176.600 -0.341 0.000 0.995 95 E CA 0.685 56.841 56.400 -0.406 0.000 0.836 95 E CB -0.801 28.411 29.700 -0.814 0.000 0.763 95 E HN 0.076 nan 8.360 nan 0.000 0.491 96 V N 2.546 122.372 119.914 -0.146 0.000 2.368 96 V HA 0.026 4.146 4.120 0.000 0.000 0.266 96 V C 1.107 177.184 176.094 -0.028 0.000 1.045 96 V CA -0.229 62.046 62.300 -0.041 0.000 0.899 96 V CB 1.003 32.900 31.823 0.123 0.000 1.006 96 V HN 0.050 nan 8.190 nan 0.000 0.470 97 L N 3.979 125.192 121.223 -0.017 0.000 2.202 97 L HA 0.155 4.496 4.340 0.000 0.000 0.205 97 L C 1.158 178.011 176.870 -0.028 0.000 1.083 97 L CA 1.157 56.001 54.840 0.006 0.000 0.790 97 L CB 0.028 42.139 42.059 0.087 0.000 0.942 97 L HN 0.851 nan 8.230 nan 0.000 0.452 98 S N -2.549 113.122 115.700 -0.049 0.000 2.564 98 S HA 0.609 5.079 4.470 0.000 0.000 0.274 98 S C -1.094 173.373 174.600 -0.222 0.000 1.124 98 S CA -1.061 57.036 58.200 -0.173 0.000 0.869 98 S CB 1.863 65.038 63.200 -0.041 0.000 1.105 98 S HN 0.015 nan 8.310 nan 0.000 0.472 99 C N 2.978 121.972 119.300 -0.510 0.000 2.716 99 C HA 0.787 5.247 4.460 0.000 0.000 0.366 99 C C -2.106 172.617 174.990 -0.445 0.000 1.073 99 C CA -0.588 58.272 59.018 -0.262 0.000 1.260 99 C CB -0.680 26.978 27.740 -0.136 0.000 1.755 99 C HN 0.801 nan 8.230 nan 0.000 0.475 100 F N 4.420 124.508 119.950 0.229 0.000 2.529 100 F HA 0.668 5.195 4.527 0.001 0.000 0.320 100 F C 0.686 176.597 175.800 0.185 0.000 1.118 100 F CA -0.419 57.692 58.000 0.184 0.000 0.915 100 F CB 1.620 40.689 39.000 0.115 0.000 1.161 100 F HN 0.815 nan 8.300 nan 0.000 0.445 101 A N 4.840 127.806 122.820 0.243 0.000 2.454 101 A HA 0.614 4.934 4.320 0.000 0.000 0.260 101 A C -0.501 177.069 177.584 -0.023 0.000 1.106 101 A CA -0.091 51.859 52.037 -0.145 0.000 0.780 101 A CB -0.037 18.839 19.000 -0.206 0.000 1.044 101 A HN 0.804 nan 8.150 nan 0.000 0.498 102 L N 1.617 122.792 121.223 -0.081 0.000 2.286 102 L HA 0.479 4.819 4.340 0.000 0.000 0.265 102 L C 1.667 178.500 176.870 -0.062 0.000 1.012 102 L CA -0.332 54.487 54.840 -0.035 0.000 0.818 102 L CB 2.110 44.166 42.059 -0.006 0.000 1.337 102 L HN 0.892 nan 8.230 nan 0.000 0.438 103 T N -3.280 111.246 114.554 -0.045 0.000 3.067 103 T HA 0.117 4.467 4.350 0.000 0.000 0.257 103 T C 0.821 175.497 174.700 -0.040 0.000 1.105 103 T CA 0.349 62.423 62.100 -0.043 0.000 1.104 103 T CB 0.062 68.909 68.868 -0.036 0.000 0.925 103 T HN 0.654 nan 8.240 nan 0.000 0.498 104 G N 0.764 109.541 108.800 -0.038 0.000 2.714 104 G HA2 0.336 4.296 3.960 0.000 0.000 0.197 104 G HA3 0.336 4.296 3.960 0.000 0.000 0.197 104 G C 0.571 175.452 174.900 -0.030 0.000 1.449 104 G CA -0.099 44.982 45.100 -0.032 0.000 1.065 104 G HN 0.312 nan 8.290 nan 0.000 0.575 105 E N -1.048 119.138 120.200 -0.023 0.000 2.150 105 E HA -0.044 4.306 4.350 0.000 0.000 0.193 105 E C 0.531 177.122 176.600 -0.015 0.000 0.985 105 E CA 0.727 57.116 56.400 -0.018 0.000 0.814 105 E CB -0.071 29.622 29.700 -0.012 0.000 0.752 105 E HN 0.303 nan 8.360 nan 0.000 0.466 106 T N 1.976 116.524 114.554 -0.009 0.000 2.737 106 T HA 0.009 4.360 4.350 0.000 0.000 0.296 106 T C 0.008 174.694 174.700 -0.023 0.000 0.922 106 T CA -0.526 61.579 62.100 0.008 0.000 1.079 106 T CB 1.088 69.977 68.868 0.035 0.000 0.892 106 T HN 0.097 nan 8.240 nan 0.000 0.514 107 D N 1.983 122.362 120.400 -0.034 0.000 2.097 107 D HA -0.033 4.607 4.640 0.000 0.000 0.197 107 D C -0.036 176.054 176.300 -0.351 0.000 0.984 107 D CA 1.652 55.551 54.000 -0.168 0.000 0.826 107 D CB 0.110 40.868 40.800 -0.071 0.000 0.973 107 D HN 0.583 nan 8.370 nan 0.000 0.460 108 Y N -0.738 119.606 120.300 0.073 0.000 2.421 108 Y HA 0.394 4.944 4.550 0.000 0.000 0.339 108 Y C -0.608 175.398 175.900 0.176 0.000 0.996 108 Y CA -1.114 57.077 58.100 0.152 0.000 1.046 108 Y CB 1.912 40.499 38.460 0.213 0.000 1.226 108 Y HN -0.241 nan 8.280 nan 0.000 0.445 109 L N 4.618 126.063 121.223 0.369 0.000 2.272 109 L HA 0.642 4.982 4.340 0.000 0.000 0.289 109 L C -1.640 175.456 176.870 0.377 0.000 1.032 109 L CA -0.534 54.514 54.840 0.347 0.000 0.810 109 L CB 0.591 42.845 42.059 0.324 0.000 1.205 109 L HN 0.493 nan 8.230 nan 0.000 0.422 110 L N 4.415 125.828 121.223 0.317 0.000 2.334 110 L HA 0.578 4.919 4.340 0.000 0.000 0.276 110 L C -0.210 176.738 176.870 0.130 0.000 1.014 110 L CA -0.100 54.879 54.840 0.232 0.000 0.815 110 L CB 1.673 43.896 42.059 0.273 0.000 1.268 110 L HN 0.612 nan 8.230 nan 0.000 0.428 111 Q N 1.521 121.325 119.800 0.006 0.000 2.331 111 Q HA 0.857 5.197 4.340 0.000 0.000 0.267 111 Q C -1.503 174.370 176.000 -0.212 0.000 1.006 111 Q CA -0.628 55.007 55.803 -0.282 0.000 0.818 111 Q CB 2.100 30.662 28.738 -0.292 0.000 1.276 111 Q HN 0.818 nan 8.270 nan 0.000 0.450 112 A N 3.357 125.985 122.820 -0.321 0.000 2.572 112 A HA 0.800 5.120 4.320 0.000 0.000 0.295 112 A C -1.904 175.408 177.584 -0.454 0.000 1.072 112 A CA -0.527 51.356 52.037 -0.258 0.000 0.691 112 A CB 1.122 20.093 19.000 -0.049 0.000 1.291 112 A HN 0.674 nan 8.150 nan 0.000 0.404 113 F N 0.078 119.702 119.950 -0.543 0.000 2.546 113 F HA 0.844 5.371 4.527 0.000 0.000 0.320 113 F C -0.657 174.657 175.800 -0.810 0.000 1.076 113 F CA -0.238 57.514 58.000 -0.414 0.000 0.928 113 F CB 2.200 41.041 39.000 -0.265 0.000 1.189 113 F HN 0.496 nan 8.300 nan 0.000 0.465 114 F N -0.829 119.232 119.950 0.184 0.000 2.645 114 F HA 0.267 4.794 4.527 0.000 0.000 0.310 114 F C 0.987 176.852 175.800 0.109 0.000 1.102 114 F CA -0.884 57.191 58.000 0.125 0.000 0.952 114 F CB 1.720 40.813 39.000 0.156 0.000 1.326 114 F HN 0.492 nan 8.300 nan 0.000 0.456 115 T N -2.404 112.307 114.554 0.261 0.000 2.737 115 T HA 0.056 4.407 4.350 0.000 0.000 0.265 115 T C -0.017 174.761 174.700 0.130 0.000 1.038 115 T CA 1.911 64.105 62.100 0.155 0.000 1.144 115 T CB -0.429 68.508 68.868 0.114 0.000 0.866 115 T HN 0.687 nan 8.240 nan 0.000 0.434 119 A N 0.802 123.611 122.820 -0.019 0.000 1.898 119 A HA -0.013 4.307 4.320 0.000 0.000 0.216 119 A C 1.943 179.543 177.584 0.026 0.000 1.181 119 A CA 1.372 53.480 52.037 0.118 0.000 0.620 119 A CB -0.848 18.304 19.000 0.254 0.000 0.819 119 A HN 0.261 nan 8.150 nan 0.000 0.442 120 F N 0.914 120.668 119.950 -0.327 0.000 2.134 120 F HA -0.151 4.376 4.527 0.001 0.000 0.299 120 F C 2.689 178.299 175.800 -0.316 0.000 1.097 120 F CA 1.757 59.307 58.000 -0.749 0.000 1.264 120 F CB -0.423 38.193 39.000 -0.639 0.000 1.001 120 F HN 0.238 nan 8.300 nan 0.000 0.479 121 S N -0.810 114.754 115.700 -0.227 0.000 2.368 121 S HA -0.262 4.208 4.470 0.000 0.000 0.225 121 S C 1.996 176.475 174.600 -0.203 0.000 1.030 121 S CA 1.821 59.878 58.200 -0.238 0.000 0.999 121 S CB -0.739 62.353 63.200 -0.181 0.000 0.844 121 S HN 0.687 nan 8.310 nan 0.000 0.459 122 H N -1.280 117.722 119.070 -0.114 0.000 2.353 122 H HA -0.061 4.495 4.556 0.000 0.000 0.300 122 H C 1.899 177.157 175.328 -0.117 0.000 1.090 122 H CA 1.691 57.691 56.048 -0.081 0.000 1.327 122 H CB -0.219 29.536 29.762 -0.011 0.000 1.383 122 H HN 0.525 nan 8.280 nan 0.000 0.508 123 F N 0.929 120.784 119.950 -0.158 0.000 2.084 123 F HA -0.203 4.324 4.527 0.001 0.000 0.296 123 F C 2.147 177.730 175.800 -0.361 0.000 1.111 123 F CA 1.014 58.868 58.000 -0.244 0.000 1.224 123 F CB -0.649 38.255 39.000 -0.161 0.000 0.991 123 F HN -0.128 nan 8.300 nan 0.000 0.471 124 V N 0.938 120.507 119.914 -0.576 0.000 2.261 124 V HA -0.313 3.807 4.120 0.000 0.000 0.246 124 V C 2.525 178.377 176.094 -0.403 0.000 1.047 124 V CA 2.172 64.118 62.300 -0.590 0.000 1.015 124 V CB -0.788 30.686 31.823 -0.581 0.000 0.642 124 V HN 0.393 nan 8.190 nan 0.000 0.446 125 L N -0.267 120.791 121.223 -0.274 0.000 2.072 125 L HA -0.097 4.244 4.340 0.000 0.000 0.205 125 L C 2.144 178.921 176.870 -0.155 0.000 1.079 125 L CA 1.446 56.188 54.840 -0.162 0.000 0.752 125 L CB -0.541 41.466 42.059 -0.086 0.000 0.906 125 L HN 0.368 nan 8.230 nan 0.000 0.436 126 D N -1.795 118.504 120.400 -0.168 0.000 2.327 126 D HA -0.025 4.616 4.640 0.000 0.000 0.205 126 D C 1.752 177.930 176.300 -0.204 0.000 0.989 126 D CA 0.817 54.733 54.000 -0.140 0.000 0.873 126 D CB 0.472 41.214 40.800 -0.095 0.000 0.955 126 D HN 0.224 nan 8.370 nan 0.000 0.515 127 T N 0.249 114.564 114.554 -0.397 0.000 3.182 127 T HA 0.067 4.418 4.350 0.000 0.000 0.244 127 T C 1.626 176.004 174.700 -0.537 0.000 0.981 127 T CA -0.251 61.535 62.100 -0.522 0.000 1.182 127 T CB 0.032 68.358 68.868 -0.904 0.000 1.043 127 T HN -0.072 nan 8.240 nan 0.000 0.424 128 L N 1.776 122.486 121.223 -0.855 0.000 1.961 128 L HA 0.177 4.518 4.340 0.000 0.000 0.210 128 L C 2.089 178.875 176.870 -0.140 0.000 1.072 128 L CA 1.791 56.316 54.840 -0.526 0.000 0.749 128 L CB -0.826 40.870 42.059 -0.604 0.000 0.889 128 L HN 0.221 nan 8.230 nan 0.000 0.432 129 L N -0.513 120.609 121.223 -0.169 0.000 2.275 129 L HA -0.102 4.238 4.340 0.000 0.000 0.215 129 L C 2.360 179.219 176.870 -0.019 0.000 1.119 129 L CA 1.102 55.899 54.840 -0.072 0.000 0.790 129 L CB -0.690 41.318 42.059 -0.084 0.000 0.919 129 L HN 0.491 nan 8.230 nan 0.000 0.443 130 S N -2.500 113.184 115.700 -0.028 0.000 2.527 130 S HA -0.098 4.372 4.470 0.000 0.000 0.222 130 S C 0.993 175.644 174.600 0.086 0.000 0.985 130 S CA -0.133 58.074 58.200 0.012 0.000 0.921 130 S CB -0.503 62.684 63.200 -0.021 0.000 0.772 130 S HN 0.374 nan 8.310 nan 0.000 0.529 131 H N 3.499 122.595 119.070 0.044 0.000 2.929 131 H HA 0.015 4.571 4.556 0.001 0.000 0.317 131 H C 1.752 177.097 175.328 0.029 0.000 1.031 131 H CA 0.701 56.809 56.048 0.100 0.000 1.466 131 H CB 0.397 30.287 29.762 0.213 0.000 1.482 131 H HN 0.534 nan 8.280 nan 0.000 0.561 132 H N 2.927 121.910 119.070 -0.145 0.000 2.489 132 H HA -0.082 4.474 4.556 0.000 0.000 0.295 132 H C 1.370 176.750 175.328 0.087 0.000 1.082 132 H CA 1.127 57.151 56.048 -0.040 0.000 1.295 132 H CB -0.270 29.430 29.762 -0.104 0.000 1.380 132 H HN 0.643 nan 8.280 nan 0.000 0.548 133 G N 1.054 109.736 108.800 -0.196 0.000 2.985 133 G HA2 0.207 4.167 3.960 0.000 0.000 0.209 133 G HA3 0.207 4.167 3.960 0.000 0.000 0.209 133 G C 0.136 175.013 174.900 -0.039 0.000 1.165 133 G CA -0.047 45.038 45.100 -0.024 0.000 0.776 133 G HN 0.225 nan 8.290 nan 0.000 0.541 134 V N 0.915 120.832 119.914 0.005 0.000 2.370 134 V HA 0.211 4.331 4.120 0.000 0.000 0.279 134 V C 0.984 177.044 176.094 -0.057 0.000 1.029 134 V CA -0.396 61.827 62.300 -0.127 0.000 0.870 134 V CB 1.578 33.350 31.823 -0.086 0.000 0.984 134 V HN 0.255 nan 8.190 nan 0.000 0.451 135 Q N 3.201 122.959 119.800 -0.071 0.000 2.165 135 Q HA 0.100 4.440 4.340 0.000 0.000 0.197 135 Q C 0.256 176.240 176.000 -0.026 0.000 0.952 135 Q CA 1.339 57.124 55.803 -0.031 0.000 0.848 135 Q CB 0.367 29.092 28.738 -0.022 0.000 0.931 135 Q HN 0.841 nan 8.270 nan 0.000 0.470 136 D N -2.243 118.135 120.400 -0.037 0.000 2.683 136 D HA 0.660 5.300 4.640 0.000 0.000 0.246 136 D C -1.996 174.297 176.300 -0.012 0.000 1.238 136 D CA 0.114 54.104 54.000 -0.017 0.000 0.759 136 D CB 1.609 42.407 40.800 -0.004 0.000 1.349 136 D HN 0.103 nan 8.370 nan 0.000 0.426 137 A N 1.375 124.201 122.820 0.010 0.000 2.515 137 A HA 0.781 5.101 4.320 0.000 0.000 0.298 137 A C -1.533 176.087 177.584 0.060 0.000 1.059 137 A CA -0.664 51.398 52.037 0.042 0.000 0.698 137 A CB 1.769 20.801 19.000 0.053 0.000 1.289 137 A HN 0.454 nan 8.150 nan 0.000 0.404 138 Q N 0.375 120.220 119.800 0.074 0.000 2.345 138 Q HA 0.803 5.144 4.340 0.000 0.000 0.275 138 Q C -1.331 174.702 176.000 0.055 0.000 1.063 138 Q CA -0.755 55.089 55.803 0.069 0.000 0.819 138 Q CB 2.097 30.861 28.738 0.044 0.000 1.356 138 Q HN 0.471 nan 8.270 nan 0.000 0.418 139 S N 1.157 116.865 115.700 0.014 0.000 2.548 139 S HA 0.791 5.261 4.470 0.000 0.000 0.286 139 S C -1.005 173.350 174.600 -0.408 0.000 1.098 139 S CA -0.646 57.444 58.200 -0.183 0.000 0.930 139 S CB 1.860 64.952 63.200 -0.181 0.000 1.070 139 S HN 0.793 nan 8.310 nan 0.000 0.480 140 S N 1.012 116.380 115.700 -0.554 0.000 2.634 140 S HA 0.909 5.379 4.470 0.000 0.000 0.296 140 S C -1.298 172.820 174.600 -0.805 0.000 1.104 140 S CA -0.734 57.165 58.200 -0.503 0.000 0.920 140 S CB 0.766 63.873 63.200 -0.155 0.000 1.111 140 S HN 0.467 nan 8.310 nan 0.000 0.493 141 F N -0.436 119.503 119.950 -0.018 0.000 2.603 141 F HA 0.572 5.099 4.527 0.000 0.000 0.317 141 F C -0.351 175.458 175.800 0.014 0.000 1.066 141 F CA -1.247 56.724 58.000 -0.047 0.000 0.941 141 F CB 1.684 40.593 39.000 -0.152 0.000 1.291 141 F HN 0.399 nan 8.300 nan 0.000 0.472 142 V N 3.327 123.357 119.914 0.193 0.000 2.470 142 V HA 0.096 4.216 4.120 0.000 0.000 0.276 142 V C 0.762 176.915 176.094 0.098 0.000 1.040 142 V CA 0.131 62.513 62.300 0.135 0.000 1.008 142 V CB 0.796 32.682 31.823 0.105 0.000 0.990 142 V HN 0.722 nan 8.190 nan 0.000 0.477 143 L N 3.545 124.814 121.223 0.076 0.000 2.253 143 L HA 0.283 4.623 4.340 0.000 0.000 0.205 143 L C 0.990 177.887 176.870 0.045 0.000 1.078 143 L CA 0.780 55.651 54.840 0.052 0.000 0.805 143 L CB 0.108 42.191 42.059 0.040 0.000 0.963 143 L HN 0.554 nan 8.230 nan 0.000 0.459 144 K N 0.387 120.816 120.400 0.049 0.000 2.561 144 K HA 0.134 4.454 4.320 0.000 0.000 0.254 144 K C -1.144 175.490 176.600 0.057 0.000 0.942 144 K CA -0.479 55.837 56.287 0.048 0.000 0.818 144 K CB 1.938 34.459 32.500 0.036 0.000 1.306 144 K HN -0.152 nan 8.250 nan 0.000 0.435 145 E N 5.601 125.840 120.200 0.065 0.000 2.217 145 E HA 0.061 4.412 4.350 0.000 0.000 0.279 145 E C 0.625 177.268 176.600 0.071 0.000 1.068 145 E CA -0.306 56.139 56.400 0.076 0.000 0.882 145 E CB 0.517 30.269 29.700 0.087 0.000 1.039 145 E HN 0.467 nan 8.360 nan 0.000 0.418 146 I N 3.743 124.353 120.570 0.068 0.000 2.494 146 I HA 0.070 4.240 4.170 0.000 0.000 0.250 146 I C 0.867 177.026 176.117 0.070 0.000 1.112 146 I CA 1.048 62.382 61.300 0.056 0.000 1.438 146 I CB -0.559 37.465 38.000 0.040 0.000 1.111 146 I HN 0.499 nan 8.210 nan 0.000 0.431 147 K N 0.071 120.528 120.400 0.095 0.000 2.542 147 K HA 0.308 4.628 4.320 0.000 0.000 0.259 147 K C -1.238 175.481 176.600 0.198 0.000 0.932 147 K CA -0.484 55.870 56.287 0.111 0.000 0.820 147 K CB 2.172 34.716 32.500 0.074 0.000 1.345 147 K HN 0.085 nan 8.250 nan 0.000 0.432 148 H N 2.150 121.256 119.070 0.060 0.000 3.221 148 H HA 0.173 4.729 4.556 0.000 0.000 0.324 148 H C -2.026 173.338 175.328 0.060 0.000 1.212 148 H CA -0.174 55.919 56.048 0.074 0.000 1.624 148 H CB 1.642 31.463 29.762 0.099 0.000 1.899 148 H HN 0.665 nan 8.280 nan 0.000 0.538 149 T N 1.834 116.271 114.554 -0.195 0.000 2.924 149 T HA 0.230 4.581 4.350 0.000 0.000 0.291 149 T C 1.170 175.730 174.700 -0.233 0.000 1.045 149 T CA 0.112 62.083 62.100 -0.215 0.000 1.015 149 T CB 1.571 70.394 68.868 -0.076 0.000 1.103 149 T HN 0.642 nan 8.240 nan 0.000 0.496 150 T N -0.195 114.253 114.554 -0.176 0.000 3.069 150 T HA 0.262 4.612 4.350 0.000 0.000 0.252 150 T C 0.600 175.271 174.700 -0.049 0.000 1.053 150 T CA -0.270 61.769 62.100 -0.102 0.000 0.964 150 T CB -0.015 68.802 68.868 -0.084 0.000 1.005 150 T HN 0.379 nan 8.240 nan 0.000 0.532 151 S N 2.349 118.023 115.700 -0.044 0.000 2.488 151 S HA 0.402 4.872 4.470 0.000 0.000 0.278 151 S C 0.270 174.867 174.600 -0.006 0.000 1.259 151 S CA -0.594 57.593 58.200 -0.021 0.000 1.061 151 S CB 0.156 63.346 63.200 -0.015 0.000 0.910 151 S HN 0.403 nan 8.310 nan 0.000 0.491 152 L N 5.249 126.476 121.223 0.005 0.000 2.436 152 L HA 0.359 4.699 4.340 0.000 0.000 0.265 152 L C -1.711 175.184 176.870 0.043 0.000 1.168 152 L CA -1.945 52.909 54.840 0.025 0.000 0.815 152 L CB 0.009 42.090 42.059 0.036 0.000 1.109 152 L HN 0.369 nan 8.230 nan 0.000 0.462 153 P HA 0.141 nan 4.420 nan 0.000 0.275 153 P C -0.188 177.222 177.300 0.182 0.000 1.227 153 P CA -0.128 63.031 63.100 0.098 0.000 0.781 153 P CB 1.271 33.023 31.700 0.087 0.000 0.906 154 L N 1.870 123.150 121.223 0.095 0.000 3.217 154 L HA 0.212 4.552 4.340 0.000 0.000 0.288 154 L C 1.525 178.284 176.870 -0.184 0.000 1.202 154 L CA 0.134 54.933 54.840 -0.068 0.000 1.027 154 L CB -0.248 41.770 42.059 -0.069 0.000 1.427 154 L HN 0.233 nan 8.230 nan 0.000 0.600 155 N N 0.257 118.948 118.700 -0.015 0.000 2.453 155 N HA -0.166 4.574 4.740 0.000 0.000 0.183 155 N C 1.782 177.278 175.510 -0.022 0.000 1.041 155 N CA 0.798 53.835 53.050 -0.022 0.000 0.900 155 N CB -0.010 38.491 38.487 0.023 0.000 0.961 155 N HN 0.483 nan 8.380 nan 0.000 0.443 156 H N 0.551 119.618 119.070 -0.005 0.000 2.491 156 H HA -0.028 4.528 4.556 0.000 0.000 0.290 156 H C 1.669 176.994 175.328 -0.004 0.000 1.050 156 H CA 0.700 56.745 56.048 -0.004 0.000 1.309 156 H CB -0.456 29.302 29.762 -0.005 0.000 1.392 156 H HN 0.292 nan 8.280 nan 0.000 0.554 157 L N 0.918 121.828 121.223 -0.522 0.000 2.376 157 L HA 0.000 4.340 4.340 0.000 0.000 0.219 157 L C 0.737 177.528 176.870 -0.131 0.000 1.133 157 L CA -0.027 54.630 54.840 -0.304 0.000 0.816 157 L CB -0.250 41.607 42.059 -0.337 0.000 0.933 157 L HN 0.153 nan 8.230 nan 0.000 0.449 158 L N 0.000 121.163 121.223 -0.101 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 158 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502