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 2pfj_1_A DATA FIRST_RESID 17 DATA SEQUENCE SGLEDKVSKQ LESKGIKFEY EEWKVPYVIP ASNHTYTPDF LLPNGIFVET DATA SEQUENCE AGLWESDDRK KHLLIREQHP ELDIRIVFSS SRTKLYKGSP TSYGEFCEKH DATA SEQUENCE GIKFADKLIP AEWIKEPKKE VPFDRLKRK 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.604 174.600 0.007 0.000 1.055 17 S CA 0.000 58.213 58.200 0.022 0.000 1.107 17 S CB 0.000 63.223 63.200 0.039 0.000 0.593 18 G N 2.686 111.489 108.800 0.004 0.000 2.766 18 G HA2 -0.258 3.703 3.960 0.000 0.000 0.222 18 G HA3 -0.258 3.703 3.960 0.000 0.000 0.222 18 G C 1.253 176.146 174.900 -0.012 0.000 1.225 18 G CA 1.767 46.865 45.100 -0.004 0.000 0.784 18 G HN 0.753 nan 8.290 nan 0.000 0.631 19 L N -0.283 120.935 121.223 -0.009 0.000 2.027 19 L HA 0.011 4.351 4.340 0.000 0.000 0.206 19 L C 2.826 179.678 176.870 -0.030 0.000 1.074 19 L CA 1.402 56.231 54.840 -0.018 0.000 0.745 19 L CB -0.710 41.343 42.059 -0.011 0.000 0.898 19 L HN 0.283 nan 8.230 nan 0.000 0.433 20 E N 0.474 120.667 120.200 -0.011 0.000 2.114 20 E HA -0.266 4.084 4.350 0.000 0.000 0.199 20 E C 1.764 178.313 176.600 -0.085 0.000 1.008 20 E CA 1.728 58.117 56.400 -0.017 0.000 0.810 20 E CB -0.080 29.657 29.700 0.060 0.000 0.739 20 E HN 0.475 nan 8.360 nan 0.000 0.456 21 D N 0.017 120.380 120.400 -0.061 0.000 2.117 21 D HA -0.108 4.532 4.640 0.000 0.000 0.198 21 D C 1.700 177.959 176.300 -0.068 0.000 0.982 21 D CA 1.120 55.079 54.000 -0.068 0.000 0.828 21 D CB -0.017 40.760 40.800 -0.039 0.000 0.967 21 D HN 0.086 nan 8.370 nan 0.000 0.464 22 K N -0.037 120.328 120.400 -0.058 0.000 2.076 22 K HA 0.021 4.341 4.320 0.000 0.000 0.204 22 K C 2.036 178.593 176.600 -0.072 0.000 1.051 22 K CA 0.443 56.699 56.287 -0.051 0.000 0.949 22 K CB 0.143 32.621 32.500 -0.036 0.000 0.726 22 K HN -0.031 nan 8.250 nan 0.000 0.443 23 V N 1.669 121.524 119.914 -0.098 0.000 2.667 23 V HA -0.205 3.916 4.120 0.000 0.000 0.252 23 V C 2.338 178.290 176.094 -0.236 0.000 1.065 23 V CA 1.889 64.108 62.300 -0.136 0.000 1.083 23 V CB -0.405 31.341 31.823 -0.129 0.000 0.692 23 V HN 0.381 nan 8.190 nan 0.000 0.468 24 S N 0.780 116.315 115.700 -0.275 0.000 2.355 24 S HA -0.240 4.230 4.470 0.000 0.000 0.222 24 S C 1.970 176.514 174.600 -0.094 0.000 1.031 24 S CA 1.402 59.386 58.200 -0.361 0.000 0.993 24 S CB -0.415 62.644 63.200 -0.236 0.000 0.859 24 S HN 0.590 nan 8.310 nan 0.000 0.453 25 K N 1.078 121.446 120.400 -0.053 0.000 2.057 25 K HA -0.095 4.226 4.320 0.000 0.000 0.207 25 K C 2.634 179.235 176.600 0.001 0.000 1.049 25 K CA 1.391 57.676 56.287 -0.003 0.000 0.931 25 K CB -0.263 32.229 32.500 -0.013 0.000 0.714 25 K HN 0.556 nan 8.250 nan 0.000 0.440 26 Q N 1.063 120.845 119.800 -0.029 0.000 2.170 26 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 26 Q C 1.952 177.952 176.000 -0.000 0.000 0.976 26 Q CA 1.127 56.919 55.803 -0.019 0.000 0.858 26 Q CB 0.084 28.801 28.738 -0.035 0.000 0.907 26 Q HN 0.344 nan 8.270 nan 0.000 0.433 27 L N 0.245 121.466 121.223 -0.004 0.000 2.049 27 L HA -0.113 4.228 4.340 0.000 0.000 0.203 27 L C 2.155 179.109 176.870 0.139 0.000 1.074 27 L CA 1.196 56.077 54.840 0.067 0.000 0.749 27 L CB -0.144 41.954 42.059 0.065 0.000 0.907 27 L HN 0.181 nan 8.230 nan 0.000 0.439 28 E N -0.783 119.528 120.200 0.186 0.000 2.267 28 E HA -0.225 4.126 4.350 0.000 0.000 0.197 28 E C 2.161 178.806 176.600 0.076 0.000 0.998 28 E CA 1.148 57.636 56.400 0.146 0.000 0.830 28 E CB -0.090 29.700 29.700 0.150 0.000 0.751 28 E HN 0.257 nan 8.360 nan 0.000 0.491 29 S N 0.245 115.980 115.700 0.057 0.000 2.442 29 S HA -0.123 4.347 4.470 0.000 0.000 0.236 29 S C 1.375 175.995 174.600 0.033 0.000 1.007 29 S CA 1.100 59.321 58.200 0.035 0.000 0.965 29 S CB 0.091 63.304 63.200 0.022 0.000 0.773 29 S HN 0.108 nan 8.310 nan 0.000 0.504 30 K N -0.658 119.768 120.400 0.044 0.000 2.387 30 K HA 0.344 4.664 4.320 0.000 0.000 0.203 30 K C 1.116 177.742 176.600 0.043 0.000 1.030 30 K CA 0.407 56.717 56.287 0.038 0.000 1.099 30 K CB 0.622 33.144 32.500 0.037 0.000 0.863 30 K HN 0.330 nan 8.250 nan 0.000 0.529 31 G N 1.702 110.531 108.800 0.049 0.000 2.234 31 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 31 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 31 G C 0.241 175.169 174.900 0.048 0.000 0.987 31 G CA -0.019 45.105 45.100 0.040 0.000 0.625 31 G HN 0.229 nan 8.290 nan 0.000 0.532 32 I N 1.236 121.850 120.570 0.073 0.000 2.683 32 I HA 0.202 4.372 4.170 0.000 0.000 0.286 32 I C 0.745 176.924 176.117 0.105 0.000 1.175 32 I CA 0.460 61.814 61.300 0.090 0.000 1.429 32 I CB 0.707 38.774 38.000 0.111 0.000 1.371 32 I HN 0.007 nan 8.210 nan 0.000 0.569 33 K N 7.463 127.892 120.400 0.048 0.000 2.250 33 K HA 0.301 4.622 4.320 0.000 0.000 0.280 33 K C -0.545 176.064 176.600 0.015 0.000 1.098 33 K CA -0.340 55.919 56.287 -0.045 0.000 0.916 33 K CB 0.350 32.812 32.500 -0.063 0.000 1.209 33 K HN 0.375 nan 8.250 nan 0.000 0.461 34 F N -0.227 119.756 119.950 0.055 0.000 2.380 34 F HA 0.417 4.944 4.527 0.001 0.000 0.321 34 F C 0.051 175.913 175.800 0.104 0.000 1.103 34 F CA -0.989 57.057 58.000 0.078 0.000 1.067 34 F CB 0.735 39.783 39.000 0.080 0.000 1.265 34 F HN 0.217 nan 8.300 nan 0.000 0.517 35 E N 1.217 121.628 120.200 0.351 0.000 2.113 35 E HA 0.124 4.474 4.350 0.000 0.000 0.273 35 E C -1.955 174.906 176.600 0.435 0.000 0.924 35 E CA -0.742 55.831 56.400 0.288 0.000 0.764 35 E CB 1.752 31.604 29.700 0.254 0.000 1.104 35 E HN 0.717 nan 8.360 nan 0.000 0.406 36 Y N 2.526 123.003 120.300 0.295 0.000 2.385 36 Y HA 0.098 4.648 4.550 0.000 0.000 0.341 36 Y C 0.258 176.237 175.900 0.131 0.000 0.965 36 Y CA -0.478 57.785 58.100 0.272 0.000 1.180 36 Y CB 0.425 39.113 38.460 0.380 0.000 1.139 36 Y HN 0.693 nan 8.280 nan 0.000 0.502 37 E N 3.084 123.064 120.200 -0.366 0.000 2.539 37 E HA -0.360 3.990 4.350 0.000 0.000 0.253 37 E C 0.875 177.369 176.600 -0.176 0.000 1.145 37 E CA 1.095 57.279 56.400 -0.360 0.000 0.738 37 E CB -0.405 28.911 29.700 -0.641 0.000 1.308 37 E HN 0.927 nan 8.360 nan 0.000 0.409 38 E N -0.771 119.363 120.200 -0.109 0.000 2.102 38 E HA -0.019 4.332 4.350 0.000 0.000 0.190 38 E C 0.043 176.432 176.600 -0.352 0.000 0.971 38 E CA 0.547 56.793 56.400 -0.258 0.000 0.821 38 E CB 0.331 29.827 29.700 -0.341 0.000 0.777 38 E HN 0.310 nan 8.360 nan 0.000 0.460 39 W N 1.630 122.921 121.300 -0.015 0.000 2.390 39 W HA 0.403 5.063 4.660 0.000 0.000 0.312 39 W C -0.374 176.139 176.519 -0.011 0.000 1.123 39 W CA -0.799 56.541 57.345 -0.008 0.000 1.202 39 W CB 1.154 30.616 29.460 0.003 0.000 1.251 39 W HN -0.255 nan 8.180 nan 0.000 0.511 40 K N 2.004 122.550 120.400 0.243 0.000 2.164 40 K HA 0.605 4.925 4.320 0.000 0.000 0.258 40 K C -1.006 175.693 176.600 0.166 0.000 0.951 40 K CA -0.993 55.383 56.287 0.148 0.000 0.844 40 K CB 2.051 34.599 32.500 0.080 0.000 1.099 40 K HN 0.158 nan 8.250 nan 0.000 0.435 41 V N 4.673 124.672 119.914 0.141 0.000 2.357 41 V HA 0.275 4.395 4.120 0.000 0.000 0.284 41 V C -1.718 174.482 176.094 0.175 0.000 1.018 41 V CA -1.580 60.803 62.300 0.138 0.000 0.841 41 V CB 0.830 32.723 31.823 0.116 0.000 0.991 41 V HN 0.781 nan 8.190 nan 0.000 0.437 42 P HA 0.564 nan 4.420 nan 0.000 0.277 42 P C -1.451 175.948 177.300 0.166 0.000 1.240 42 P CA -0.212 62.930 63.100 0.069 0.000 0.798 42 P CB 1.092 32.806 31.700 0.023 0.000 0.979 43 Y N -1.976 118.327 120.300 0.005 0.000 2.702 43 Y HA 0.553 5.103 4.550 0.000 0.000 0.336 43 Y C -1.660 174.241 175.900 0.001 0.000 1.203 43 Y CA -1.393 56.709 58.100 0.002 0.000 1.072 43 Y CB 0.296 38.757 38.460 0.001 0.000 1.327 43 Y HN 0.134 nan 8.280 nan 0.000 0.456 44 V N 3.043 123.037 119.914 0.134 0.000 2.612 44 V HA 0.486 4.606 4.120 0.000 0.000 0.301 44 V C -0.116 176.084 176.094 0.177 0.000 1.046 44 V CA -0.814 61.515 62.300 0.049 0.000 0.946 44 V CB 1.700 33.549 31.823 0.042 0.000 1.003 44 V HN 0.701 nan 8.190 nan 0.000 0.459 45 I N 5.001 125.630 120.570 0.097 0.000 2.321 45 I HA 0.386 4.556 4.170 0.000 0.000 0.291 45 I C -1.898 174.258 176.117 0.065 0.000 0.998 45 I CA -1.500 59.869 61.300 0.115 0.000 1.227 45 I CB 1.676 39.743 38.000 0.111 0.000 1.368 45 I HN 0.549 nan 8.210 nan 0.000 0.466 46 P HA 0.271 nan 4.420 nan 0.000 0.274 46 P C -0.473 176.853 177.300 0.043 0.000 1.256 46 P CA -0.546 62.580 63.100 0.042 0.000 0.795 46 P CB 0.495 32.217 31.700 0.037 0.000 1.038 47 A N 1.137 123.978 122.820 0.035 0.000 2.466 47 A HA 0.482 4.802 4.320 0.000 0.000 0.238 47 A C 0.391 178.010 177.584 0.058 0.000 1.074 47 A CA 0.375 52.438 52.037 0.043 0.000 0.774 47 A CB -0.566 18.452 19.000 0.030 0.000 1.015 47 A HN 0.640 nan 8.150 nan 0.000 0.498 48 S N 1.071 116.830 115.700 0.098 0.000 2.564 48 S HA 0.538 5.008 4.470 0.000 0.000 0.274 48 S C -0.826 173.861 174.600 0.146 0.000 1.124 48 S CA -1.024 57.232 58.200 0.092 0.000 0.869 48 S CB 0.967 64.236 63.200 0.115 0.000 1.105 48 S HN 0.743 nan 8.310 nan 0.000 0.472 49 N N 1.310 120.010 118.700 0.001 0.000 2.518 49 N HA 0.505 5.245 4.740 0.000 0.000 0.283 49 N C -0.617 174.798 175.510 -0.158 0.000 1.119 49 N CA -0.517 52.544 53.050 0.018 0.000 0.983 49 N CB 0.548 39.025 38.487 -0.017 0.000 1.139 49 N HN 0.592 nan 8.380 nan 0.000 0.465 50 H N -0.939 118.143 119.070 0.020 0.000 2.966 50 H HA 0.457 5.013 4.556 0.000 0.000 0.330 50 H C -0.777 174.570 175.328 0.031 0.000 1.292 50 H CA -0.840 55.221 56.048 0.021 0.000 1.127 50 H CB 2.144 31.917 29.762 0.017 0.000 1.863 50 H HN 0.593 nan 8.280 nan 0.000 0.543 51 T N -1.202 113.450 114.554 0.164 0.000 2.916 51 T HA 0.387 4.737 4.350 0.000 0.000 0.298 51 T C -1.461 173.315 174.700 0.127 0.000 1.031 51 T CA -0.818 61.345 62.100 0.106 0.000 0.993 51 T CB 1.796 70.687 68.868 0.038 0.000 1.045 51 T HN 0.488 nan 8.240 nan 0.000 0.454 52 Y N 1.861 122.133 120.300 -0.047 0.000 2.377 52 Y HA 0.645 5.195 4.550 0.001 0.000 0.339 52 Y C -0.684 175.147 175.900 -0.114 0.000 1.011 52 Y CA -0.785 57.264 58.100 -0.085 0.000 1.093 52 Y CB 2.113 40.492 38.460 -0.136 0.000 1.201 52 Y HN 0.816 nan 8.280 nan 0.000 0.455 53 T N 8.964 123.090 114.554 -0.714 0.000 2.893 53 T HA 0.325 4.676 4.350 0.000 0.000 0.324 53 T C -2.799 171.341 174.700 -0.934 0.000 1.082 53 T CA -1.317 60.383 62.100 -0.666 0.000 0.983 53 T CB 0.664 69.354 68.868 -0.298 0.000 1.005 53 T HN 0.443 nan 8.240 nan 0.000 0.475 54 P HA 0.242 nan 4.420 nan 0.000 0.275 54 P C 0.392 177.565 177.300 -0.212 0.000 1.227 54 P CA -0.303 62.456 63.100 -0.567 0.000 0.781 54 P CB 1.068 32.574 31.700 -0.323 0.000 0.906 55 D N 1.031 121.362 120.400 -0.114 0.000 2.182 55 D HA -0.095 4.546 4.640 0.000 0.000 0.201 55 D C 0.188 176.169 176.300 -0.532 0.000 0.986 55 D CA 1.738 55.548 54.000 -0.317 0.000 0.847 55 D CB -0.062 40.588 40.800 -0.250 0.000 0.942 55 D HN 0.408 nan 8.370 nan 0.000 0.467 56 F N -0.582 119.447 119.950 0.133 0.000 2.574 56 F HA 0.320 4.848 4.527 0.001 0.000 0.313 56 F C -0.683 175.206 175.800 0.148 0.000 1.130 56 F CA -1.150 56.924 58.000 0.125 0.000 0.936 56 F CB 2.085 41.143 39.000 0.095 0.000 1.219 56 F HN -0.345 nan 8.300 nan 0.000 0.445 57 L N 5.350 126.715 121.223 0.236 0.000 2.353 57 L HA 0.565 4.905 4.340 0.000 0.000 0.270 57 L C -0.944 175.911 176.870 -0.025 0.000 1.003 57 L CA -0.399 54.399 54.840 -0.070 0.000 0.862 57 L CB 0.665 42.598 42.059 -0.209 0.000 1.221 57 L HN 0.509 nan 8.230 nan 0.000 0.430 58 L N 5.968 127.164 121.223 -0.045 0.000 2.476 58 L HA 0.281 4.622 4.340 0.000 0.000 0.264 58 L C -0.957 175.884 176.870 -0.049 0.000 1.224 58 L CA -1.207 53.620 54.840 -0.023 0.000 0.821 58 L CB 0.007 42.057 42.059 -0.016 0.000 1.101 58 L HN 0.482 nan 8.230 nan 0.000 0.488 59 P HA -0.056 nan 4.420 nan 0.000 0.229 59 P C 0.639 177.925 177.300 -0.023 0.000 1.160 59 P CA 1.046 64.137 63.100 -0.015 0.000 0.777 59 P CB -0.006 31.692 31.700 -0.003 0.000 0.814 60 N N 0.194 118.875 118.700 -0.032 0.000 2.258 60 N HA -0.120 4.620 4.740 0.000 0.000 0.187 60 N C 1.369 176.840 175.510 -0.065 0.000 1.012 60 N CA 1.184 54.211 53.050 -0.038 0.000 0.870 60 N CB -0.367 38.097 38.487 -0.037 0.000 0.977 60 N HN 0.237 nan 8.380 nan 0.000 0.434 61 G N 0.539 109.273 108.800 -0.110 0.000 2.176 61 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 61 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 61 G C 0.088 174.823 174.900 -0.274 0.000 0.986 61 G CA -0.390 44.598 45.100 -0.187 0.000 0.643 61 G HN 0.194 nan 8.290 nan 0.000 0.522 62 I N 1.271 121.717 120.570 -0.208 0.000 2.416 62 I HA 0.416 4.587 4.170 0.000 0.000 0.288 62 I C 0.301 176.309 176.117 -0.181 0.000 1.051 62 I CA -0.483 60.718 61.300 -0.164 0.000 1.375 62 I CB 0.462 38.390 38.000 -0.119 0.000 1.407 62 I HN 0.033 nan 8.210 nan 0.000 0.516 63 F N 5.729 125.681 119.950 0.003 0.000 2.404 63 F HA 0.422 4.949 4.527 -0.000 0.000 0.345 63 F C 0.087 175.940 175.800 0.088 0.000 1.110 63 F CA -0.538 57.498 58.000 0.060 0.000 1.130 63 F CB 1.350 40.382 39.000 0.053 0.000 1.129 63 F HN 0.042 nan 8.300 nan 0.000 0.500 64 V N 2.978 123.119 119.914 0.377 0.000 2.444 64 V HA 0.298 4.418 4.120 0.000 0.000 0.294 64 V C -0.686 175.628 176.094 0.368 0.000 1.022 64 V CA -0.739 61.766 62.300 0.342 0.000 0.850 64 V CB 1.711 33.735 31.823 0.335 0.000 0.992 64 V HN 0.614 nan 8.190 nan 0.000 0.426 65 E N 3.618 123.978 120.200 0.266 0.000 2.133 65 E HA 0.468 4.818 4.350 0.000 0.000 0.274 65 E C -0.062 176.588 176.600 0.084 0.000 0.930 65 E CA -0.369 56.161 56.400 0.218 0.000 0.770 65 E CB 1.380 31.261 29.700 0.302 0.000 1.104 65 E HN 0.770 nan 8.360 nan 0.000 0.403 66 T N 1.889 116.528 114.554 0.141 0.000 2.780 66 T HA 0.739 5.089 4.350 0.000 0.000 0.294 66 T C -0.084 174.619 174.700 0.005 0.000 0.949 66 T CA -0.636 61.508 62.100 0.074 0.000 1.074 66 T CB 1.271 70.254 68.868 0.192 0.000 0.910 66 T HN 0.486 nan 8.240 nan 0.000 0.501 67 A N 2.567 125.329 122.820 -0.097 0.000 2.381 67 A HA 0.827 5.148 4.320 0.000 0.000 0.299 67 A C 0.659 178.311 177.584 0.114 0.000 1.049 67 A CA -0.496 51.505 52.037 -0.060 0.000 0.715 67 A CB 1.563 20.327 19.000 -0.394 0.000 1.222 67 A HN 1.035 nan 8.150 nan 0.000 0.428 68 G N 0.891 109.800 108.800 0.182 0.000 2.548 68 G HA2 0.367 4.327 3.960 0.000 0.000 0.221 68 G HA3 0.367 4.327 3.960 0.000 0.000 0.221 68 G C 0.361 175.464 174.900 0.338 0.000 1.796 68 G CA -0.306 44.934 45.100 0.234 0.000 0.889 68 G HN 0.692 nan 8.290 nan 0.000 0.599 69 L N 0.751 122.142 121.223 0.280 0.000 2.410 69 L HA 0.303 4.643 4.340 0.000 0.000 0.273 69 L C -1.140 175.925 176.870 0.325 0.000 1.144 69 L CA -0.575 54.455 54.840 0.316 0.000 0.863 69 L CB 0.690 42.872 42.059 0.205 0.000 1.140 69 L HN 0.412 nan 8.230 nan 0.000 0.463 70 W N 6.503 127.796 121.300 -0.012 0.000 2.466 70 W HA 0.393 5.053 4.660 -0.000 0.000 0.303 70 W C -0.309 176.007 176.519 -0.340 0.000 0.999 70 W CA -0.737 56.423 57.345 -0.308 0.000 1.437 70 W CB 0.819 29.920 29.460 -0.598 0.000 1.274 70 W HN 0.505 nan 8.180 nan 0.000 0.417 71 E N 1.223 121.255 120.200 -0.280 0.000 2.504 71 E HA 0.190 4.540 4.350 0.000 0.000 0.253 71 E C 1.099 177.405 176.600 -0.490 0.000 1.151 71 E CA -0.332 55.892 56.400 -0.293 0.000 0.972 71 E CB 1.598 31.228 29.700 -0.117 0.000 1.247 71 E HN 0.202 nan 8.360 nan 0.000 0.519 72 S N 0.491 115.981 115.700 -0.349 0.000 2.359 72 S HA -0.226 4.244 4.470 0.000 0.000 0.223 72 S C 1.295 175.691 174.600 -0.340 0.000 1.039 72 S CA 2.003 59.986 58.200 -0.362 0.000 1.042 72 S CB -0.402 62.654 63.200 -0.240 0.000 0.915 72 S HN 0.455 nan 8.310 nan 0.000 0.439 73 D N 1.233 121.488 120.400 -0.243 0.000 2.106 73 D HA -0.138 4.502 4.640 0.000 0.000 0.191 73 D C 1.705 177.871 176.300 -0.224 0.000 0.997 73 D CA 1.609 55.491 54.000 -0.197 0.000 0.834 73 D CB -0.607 40.113 40.800 -0.134 0.000 0.956 73 D HN 0.564 nan 8.370 nan 0.000 0.448 74 D N 0.769 121.016 120.400 -0.256 0.000 2.123 74 D HA -0.133 4.507 4.640 0.000 0.000 0.196 74 D C 2.201 178.373 176.300 -0.213 0.000 0.992 74 D CA 0.673 54.569 54.000 -0.172 0.000 0.833 74 D CB -0.179 40.563 40.800 -0.097 0.000 0.954 74 D HN 0.290 nan 8.370 nan 0.000 0.455 75 R N 1.119 121.194 120.500 -0.708 0.000 2.082 75 R HA -0.110 4.230 4.340 0.000 0.000 0.234 75 R C 2.396 178.577 176.300 -0.198 0.000 1.136 75 R CA 1.020 56.701 56.100 -0.699 0.000 0.935 75 R CB -0.318 29.323 30.300 -1.098 0.000 0.842 75 R HN 0.141 nan 8.270 nan 0.000 0.430 76 K N 0.938 121.207 120.400 -0.218 0.000 2.089 76 K HA -0.231 4.089 4.320 0.000 0.000 0.210 76 K C 2.152 178.696 176.600 -0.093 0.000 1.048 76 K CA 1.635 57.849 56.287 -0.122 0.000 0.926 76 K CB -0.097 32.320 32.500 -0.138 0.000 0.714 76 K HN 0.080 nan 8.250 nan 0.000 0.448 77 K N 0.061 120.384 120.400 -0.128 0.000 2.001 77 K HA -0.211 4.110 4.320 0.000 0.000 0.214 77 K C 2.023 178.499 176.600 -0.207 0.000 1.050 77 K CA 1.804 57.972 56.287 -0.198 0.000 0.934 77 K CB -0.134 32.193 32.500 -0.288 0.000 0.718 77 K HN 0.360 nan 8.250 nan 0.000 0.443 78 H N 0.102 119.098 119.070 -0.123 0.000 2.457 78 H HA -0.122 4.434 4.556 0.000 0.000 0.297 78 H C 2.202 177.536 175.328 0.009 0.000 1.092 78 H CA 1.395 57.416 56.048 -0.044 0.000 1.309 78 H CB 0.042 29.893 29.762 0.147 0.000 1.382 78 H HN 0.230 nan 8.280 nan 0.000 0.535 79 L N 0.061 121.353 121.223 0.116 0.000 2.131 79 L HA -0.119 4.222 4.340 0.000 0.000 0.206 79 L C 2.474 179.359 176.870 0.025 0.000 1.087 79 L CA 0.418 55.302 54.840 0.073 0.000 0.767 79 L CB -0.141 41.944 42.059 0.043 0.000 0.917 79 L HN 0.142 nan 8.230 nan 0.000 0.441 80 L N -0.502 120.711 121.223 -0.016 0.000 2.005 80 L HA -0.210 4.131 4.340 0.000 0.000 0.207 80 L C 2.406 179.259 176.870 -0.028 0.000 1.072 80 L CA 1.339 56.159 54.840 -0.033 0.000 0.744 80 L CB -0.320 41.704 42.059 -0.058 0.000 0.895 80 L HN 0.130 nan 8.230 nan 0.000 0.433 81 I N -0.702 119.851 120.570 -0.029 0.000 2.194 81 I HA -0.359 3.811 4.170 0.000 0.000 0.246 81 I C 2.794 178.944 176.117 0.055 0.000 1.093 81 I CA 1.375 62.695 61.300 0.034 0.000 1.355 81 I CB -0.350 37.634 38.000 -0.026 0.000 1.046 81 I HN 0.195 nan 8.210 nan 0.000 0.413 82 R N 0.570 121.097 120.500 0.046 0.000 2.081 82 R HA -0.187 4.154 4.340 0.000 0.000 0.235 82 R C 2.197 178.514 176.300 0.028 0.000 1.131 82 R CA 1.630 57.766 56.100 0.060 0.000 0.960 82 R CB -0.186 30.163 30.300 0.082 0.000 0.856 82 R HN 0.478 nan 8.270 nan 0.000 0.436 83 E N -0.090 120.113 120.200 0.005 0.000 2.110 83 E HA -0.217 4.134 4.350 0.000 0.000 0.193 83 E C 1.898 178.457 176.600 -0.069 0.000 0.988 83 E CA 1.048 57.437 56.400 -0.019 0.000 0.804 83 E CB 0.060 29.748 29.700 -0.020 0.000 0.745 83 E HN 0.391 nan 8.360 nan 0.000 0.458 84 Q N -0.686 119.037 119.800 -0.128 0.000 2.402 84 Q HA 0.023 4.363 4.340 0.000 0.000 0.206 84 Q C 0.045 175.692 176.000 -0.588 0.000 0.919 84 Q CA 0.455 56.060 55.803 -0.331 0.000 0.923 84 Q CB 0.702 29.223 28.738 -0.362 0.000 1.048 84 Q HN 0.256 nan 8.270 nan 0.000 0.515 85 H N -1.332 117.737 119.070 -0.002 0.000 2.514 85 H HA 0.183 4.740 4.556 0.000 0.000 0.226 85 H C -2.160 173.170 175.328 0.003 0.000 1.421 85 H CA -1.713 54.332 56.048 -0.004 0.000 1.394 85 H CB 1.080 30.833 29.762 -0.015 0.000 1.701 85 H HN 0.082 nan 8.280 nan 0.000 0.515 86 P HA -0.115 nan 4.420 nan 0.000 0.223 86 P C 1.082 178.413 177.300 0.051 0.000 1.144 86 P CA 1.206 64.334 63.100 0.047 0.000 0.783 86 P CB 0.452 32.166 31.700 0.022 0.000 0.771 87 E N -0.956 119.281 120.200 0.062 0.000 2.318 87 E HA 0.045 4.395 4.350 0.000 0.000 0.193 87 E C 0.496 177.125 176.600 0.048 0.000 0.998 87 E CA 0.019 56.444 56.400 0.041 0.000 0.859 87 E CB -0.083 29.635 29.700 0.029 0.000 0.812 87 E HN 0.301 nan 8.360 nan 0.000 0.492 88 L N 2.252 123.521 121.223 0.076 0.000 2.367 88 L HA 0.157 4.497 4.340 0.000 0.000 0.275 88 L C 0.043 176.978 176.870 0.108 0.000 1.129 88 L CA -0.350 54.553 54.840 0.105 0.000 0.839 88 L CB 0.357 42.461 42.059 0.074 0.000 1.133 88 L HN -0.108 nan 8.230 nan 0.000 0.453 89 D N 4.459 124.938 120.400 0.133 0.000 2.467 89 D HA 0.406 5.046 4.640 0.000 0.000 0.220 89 D C -0.597 175.785 176.300 0.137 0.000 1.103 89 D CA -0.190 53.855 54.000 0.075 0.000 0.886 89 D CB 0.453 41.246 40.800 -0.012 0.000 1.025 89 D HN 0.230 nan 8.370 nan 0.000 0.514 90 I N 3.935 124.586 120.570 0.135 0.000 2.362 90 I HA 0.417 4.587 4.170 0.000 0.000 0.289 90 I C 0.480 176.657 176.117 0.101 0.000 0.994 90 I CA -0.625 60.788 61.300 0.188 0.000 1.158 90 I CB 1.192 39.330 38.000 0.230 0.000 1.315 90 I HN 0.023 nan 8.210 nan 0.000 0.451 91 R N 6.187 126.710 120.500 0.038 0.000 2.803 91 R HA 0.748 5.088 4.340 0.000 0.000 0.276 91 R C -1.131 175.208 176.300 0.065 0.000 0.978 91 R CA -0.950 55.118 56.100 -0.053 0.000 0.939 91 R CB 2.576 32.571 30.300 -0.508 0.000 1.179 91 R HN 0.473 nan 8.270 nan 0.000 0.472 92 I N 1.379 121.975 120.570 0.044 0.000 2.404 92 I HA 0.309 4.479 4.170 0.000 0.000 0.293 92 I C -0.435 175.606 176.117 -0.127 0.000 0.992 92 I CA -1.087 60.054 61.300 -0.266 0.000 1.149 92 I CB 2.118 39.519 38.000 -0.998 0.000 1.315 92 I HN 0.172 nan 8.210 nan 0.000 0.446 93 V N 6.801 126.609 119.914 -0.177 0.000 2.294 93 V HA 0.307 4.427 4.120 0.000 0.000 0.272 93 V C -0.185 175.795 176.094 -0.191 0.000 1.027 93 V CA -0.378 61.864 62.300 -0.096 0.000 0.823 93 V CB 0.279 32.087 31.823 -0.025 0.000 1.030 93 V HN 0.387 nan 8.190 nan 0.000 0.457 94 F N 2.362 122.351 119.950 0.066 0.000 2.429 94 F HA 0.172 4.700 4.527 0.000 0.000 0.348 94 F C 1.862 177.707 175.800 0.075 0.000 1.109 94 F CA 0.562 58.599 58.000 0.062 0.000 1.232 94 F CB 1.472 40.538 39.000 0.110 0.000 1.157 94 F HN 0.480 nan 8.300 nan 0.000 0.564 95 S N 1.203 117.078 115.700 0.291 0.000 2.370 95 S HA -0.171 4.300 4.470 0.000 0.000 0.226 95 S C 0.729 175.444 174.600 0.191 0.000 1.033 95 S CA 1.687 60.007 58.200 0.199 0.000 1.011 95 S CB -0.168 63.145 63.200 0.189 0.000 0.852 95 S HN 0.581 nan 8.310 nan 0.000 0.457 96 S N -0.430 115.416 115.700 0.243 0.000 2.333 96 S HA 0.251 4.721 4.470 0.000 0.000 0.208 96 S C 0.340 174.972 174.600 0.054 0.000 0.911 96 S CA 0.111 58.389 58.200 0.131 0.000 1.075 96 S CB 0.514 63.749 63.200 0.059 0.000 1.293 96 S HN 0.430 nan 8.310 nan 0.000 0.396 97 S N 3.696 119.428 115.700 0.054 0.000 2.584 97 S HA -0.007 4.464 4.470 0.000 0.000 0.240 97 S C 1.516 175.990 174.600 -0.210 0.000 0.975 97 S CA 0.153 58.233 58.200 -0.201 0.000 0.949 97 S CB -0.330 62.847 63.200 -0.038 0.000 0.761 97 S HN 0.755 nan 8.310 nan 0.000 0.536 98 R N 0.741 121.153 120.500 -0.146 0.000 2.200 98 R HA 0.076 4.416 4.340 0.000 0.000 0.208 98 R C 0.418 176.547 176.300 -0.286 0.000 1.033 98 R CA 0.598 56.605 56.100 -0.156 0.000 1.000 98 R CB -0.759 29.491 30.300 -0.084 0.000 0.906 98 R HN 0.365 nan 8.270 nan 0.000 0.462 99 T N 2.398 116.683 114.554 -0.448 0.000 2.939 99 T HA -0.005 4.345 4.350 0.000 0.000 0.319 99 T C 0.445 174.680 174.700 -0.777 0.000 1.082 99 T CA 0.478 62.190 62.100 -0.646 0.000 1.133 99 T CB 0.635 68.997 68.868 -0.844 0.000 1.019 99 T HN -0.066 nan 8.240 nan 0.000 0.548 100 K N 2.725 122.828 120.400 -0.495 0.000 2.110 100 K HA 0.316 4.636 4.320 0.000 0.000 0.263 100 K C 1.487 177.951 176.600 -0.226 0.000 0.975 100 K CA -0.564 55.519 56.287 -0.340 0.000 0.895 100 K CB 1.338 33.686 32.500 -0.253 0.000 1.060 100 K HN 0.474 nan 8.250 nan 0.000 0.448 101 L N 1.472 122.653 121.223 -0.069 0.000 2.081 101 L HA -0.206 4.134 4.340 0.000 0.000 0.212 101 L C 0.585 177.588 176.870 0.221 0.000 1.080 101 L CA 1.520 56.460 54.840 0.166 0.000 0.754 101 L CB -0.574 41.568 42.059 0.138 0.000 0.893 101 L HN 0.692 nan 8.230 nan 0.000 0.433 102 Y N -5.207 115.089 120.300 -0.007 0.000 2.741 102 Y HA 0.377 4.927 4.550 0.000 0.000 0.339 102 Y C -0.613 175.275 175.900 -0.020 0.000 1.226 102 Y CA -2.172 55.920 58.100 -0.013 0.000 1.072 102 Y CB 0.262 38.706 38.460 -0.026 0.000 1.331 102 Y HN -0.355 nan 8.280 nan 0.000 0.453 103 K N 1.966 122.451 120.400 0.143 0.000 2.397 103 K HA 0.036 4.356 4.320 0.000 0.000 0.263 103 K C 0.915 177.471 176.600 -0.073 0.000 1.143 103 K CA 1.670 57.984 56.287 0.046 0.000 1.207 103 K CB -0.677 31.888 32.500 0.108 0.000 0.804 103 K HN 1.298 nan 8.250 nan 0.000 0.494 104 G N 2.937 111.661 108.800 -0.128 0.000 2.393 104 G HA2 -0.292 3.668 3.960 0.000 0.000 0.299 104 G HA3 -0.292 3.668 3.960 0.000 0.000 0.299 104 G C 0.164 174.895 174.900 -0.283 0.000 0.990 104 G CA 0.844 45.852 45.100 -0.152 0.000 1.118 104 G HN 0.581 nan 8.290 nan 0.000 0.513 105 S N 0.345 115.738 115.700 -0.512 0.000 2.562 105 S HA 0.633 5.103 4.470 0.000 0.000 0.275 105 S C 0.148 174.578 174.600 -0.283 0.000 1.281 105 S CA -0.853 56.983 58.200 -0.608 0.000 1.045 105 S CB 1.357 63.974 63.200 -0.973 0.000 0.962 105 S HN 0.193 nan 8.310 nan 0.000 0.503 106 P HA 0.040 nan 4.420 nan 0.000 0.226 106 P C -0.015 177.239 177.300 -0.077 0.000 1.153 106 P CA 0.568 63.611 63.100 -0.094 0.000 0.777 106 P CB -0.337 31.335 31.700 -0.046 0.000 0.794 107 T N 0.861 115.365 114.554 -0.082 0.000 2.806 107 T HA 0.350 4.700 4.350 0.000 0.000 0.290 107 T C 0.514 175.184 174.700 -0.050 0.000 0.966 107 T CA -0.449 61.642 62.100 -0.016 0.000 1.060 107 T CB 1.027 69.938 68.868 0.071 0.000 0.927 107 T HN 0.087 nan 8.240 nan 0.000 0.485 108 S N 2.751 118.430 115.700 -0.036 0.000 2.616 108 S HA 0.318 4.788 4.470 0.000 0.000 0.277 108 S C 0.884 175.495 174.600 0.018 0.000 1.234 108 S CA -0.762 57.376 58.200 -0.103 0.000 1.028 108 S CB 0.419 63.545 63.200 -0.122 0.000 0.988 108 S HN 0.511 nan 8.310 nan 0.000 0.522 109 Y N 2.189 122.382 120.300 -0.177 0.000 2.096 109 Y HA -0.130 4.420 4.550 0.000 0.000 0.278 109 Y C 2.665 178.312 175.900 -0.421 0.000 1.192 109 Y CA 1.242 59.188 58.100 -0.257 0.000 1.143 109 Y CB -1.706 36.364 38.460 -0.650 0.000 0.963 109 Y HN 0.909 nan 8.280 nan 0.000 0.505 110 G N -0.216 108.349 108.800 -0.392 0.000 2.587 110 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 110 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 110 G C 1.561 176.311 174.900 -0.250 0.000 1.240 110 G CA 1.203 45.953 45.100 -0.583 0.000 0.794 110 G HN 0.461 nan 8.290 nan 0.000 0.580 111 E N -0.316 119.870 120.200 -0.022 0.000 2.086 111 E HA -0.254 4.096 4.350 0.000 0.000 0.205 111 E C 2.162 178.837 176.600 0.124 0.000 1.027 111 E CA 1.412 57.853 56.400 0.068 0.000 0.830 111 E CB -0.360 29.383 29.700 0.072 0.000 0.751 111 E HN 0.453 nan 8.360 nan 0.000 0.456 112 F N 1.106 121.081 119.950 0.041 0.000 2.126 112 F HA -0.260 4.267 4.527 0.001 0.000 0.299 112 F C 2.365 178.286 175.800 0.202 0.000 1.096 112 F CA 1.337 59.426 58.000 0.149 0.000 1.255 112 F CB -0.267 38.823 39.000 0.150 0.000 0.997 112 F HN 0.050 nan 8.300 nan 0.000 0.479 113 C N 0.063 119.462 119.300 0.165 0.000 2.453 113 C HA -0.160 4.300 4.460 0.000 0.000 0.277 113 C C 2.745 177.827 174.990 0.154 0.000 1.262 113 C CA 1.451 60.547 59.018 0.129 0.000 1.718 113 C CB -1.087 26.565 27.740 -0.145 0.000 2.031 113 C HN 0.605 nan 8.230 nan 0.000 0.480 114 E N 0.840 121.146 120.200 0.176 0.000 2.110 114 E HA -0.235 4.115 4.350 0.000 0.000 0.193 114 E C 2.153 178.798 176.600 0.076 0.000 0.988 114 E CA 1.043 57.572 56.400 0.215 0.000 0.804 114 E CB -0.151 29.702 29.700 0.255 0.000 0.745 114 E HN 0.537 nan 8.360 nan 0.000 0.458 115 K N -0.940 119.460 120.400 0.000 0.000 2.362 115 K HA -0.146 4.175 4.320 0.000 0.000 0.200 115 K C 0.853 177.275 176.600 -0.297 0.000 1.046 115 K CA 1.173 57.383 56.287 -0.129 0.000 0.952 115 K CB 0.049 32.461 32.500 -0.147 0.000 0.753 115 K HN 0.246 nan 8.250 nan 0.000 0.466 116 H N -2.319 116.641 119.070 -0.184 0.000 2.827 116 H HA 0.200 4.757 4.556 0.001 0.000 0.269 116 H C 0.696 175.996 175.328 -0.047 0.000 1.031 116 H CA 0.617 56.554 56.048 -0.184 0.000 1.202 116 H CB 1.632 31.171 29.762 -0.371 0.000 1.511 116 H HN 0.380 nan 8.280 nan 0.000 0.517 117 G N 0.900 109.758 108.800 0.096 0.000 2.175 117 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 117 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 117 G C 0.108 175.095 174.900 0.144 0.000 0.982 117 G CA 0.028 45.189 45.100 0.101 0.000 0.641 117 G HN 0.266 nan 8.290 nan 0.000 0.527 118 I N 1.308 121.996 120.570 0.196 0.000 2.421 118 I HA 0.251 4.421 4.170 0.000 0.000 0.291 118 I C 0.581 176.896 176.117 0.329 0.000 1.089 118 I CA -0.434 61.002 61.300 0.226 0.000 1.354 118 I CB 0.750 38.897 38.000 0.245 0.000 1.413 118 I HN -0.108 nan 8.210 nan 0.000 0.513 119 K N 7.491 128.028 120.400 0.229 0.000 2.416 119 K HA 0.349 4.670 4.320 0.000 0.000 0.283 119 K C -0.632 176.226 176.600 0.431 0.000 1.037 119 K CA 0.339 56.774 56.287 0.246 0.000 0.995 119 K CB 0.216 32.713 32.500 -0.006 0.000 0.938 119 K HN 0.458 nan 8.250 nan 0.000 0.475 120 F N 0.158 120.333 119.950 0.376 0.000 2.626 120 F HA 0.850 5.377 4.527 0.000 0.000 0.311 120 F C -0.864 175.165 175.800 0.382 0.000 1.088 120 F CA -1.243 57.015 58.000 0.431 0.000 0.949 120 F CB 1.378 40.648 39.000 0.451 0.000 1.322 120 F HN 0.430 nan 8.300 nan 0.000 0.461 121 A N 0.800 123.747 122.820 0.212 0.000 2.564 121 A HA 0.626 4.946 4.320 0.000 0.000 0.288 121 A C -2.084 175.555 177.584 0.093 0.000 1.164 121 A CA -0.715 51.243 52.037 -0.131 0.000 0.712 121 A CB 1.680 20.318 19.000 -0.603 0.000 1.303 121 A HN 0.844 nan 8.150 nan 0.000 0.418 122 D N -0.085 120.318 120.400 0.004 0.000 2.256 122 D HA 0.396 5.036 4.640 0.000 0.000 0.246 122 D C 0.051 176.352 176.300 0.003 0.000 1.042 122 D CA -0.211 53.841 54.000 0.088 0.000 0.841 122 D CB 1.487 42.352 40.800 0.109 0.000 1.223 122 D HN 0.601 nan 8.370 nan 0.000 0.470 123 K N 0.043 120.469 120.400 0.042 0.000 3.536 123 K HA -0.267 4.054 4.320 0.000 0.000 0.286 123 K C -0.277 176.300 176.600 -0.038 0.000 0.958 123 K CA 1.258 57.553 56.287 0.013 0.000 1.166 123 K CB -0.397 32.112 32.500 0.014 0.000 1.492 123 K HN 0.320 nan 8.250 nan 0.000 0.428 124 L N -0.220 120.945 121.223 -0.097 0.000 2.424 124 L HA 0.459 4.800 4.340 0.000 0.000 0.258 124 L C -0.333 176.391 176.870 -0.244 0.000 0.995 124 L CA -0.489 54.266 54.840 -0.141 0.000 0.821 124 L CB 1.618 43.600 42.059 -0.129 0.000 1.383 124 L HN -0.009 nan 8.230 nan 0.000 0.410 125 I N 3.597 124.023 120.570 -0.240 0.000 2.421 125 I HA 0.170 4.340 4.170 0.000 0.000 0.291 125 I C -1.741 174.163 176.117 -0.354 0.000 1.089 125 I CA -1.362 59.750 61.300 -0.314 0.000 1.354 125 I CB 0.692 38.606 38.000 -0.143 0.000 1.413 125 I HN 0.379 nan 8.210 nan 0.000 0.513 126 P HA 0.025 nan 4.420 nan 0.000 0.270 126 P C 0.412 177.574 177.300 -0.230 0.000 1.227 126 P CA -0.109 62.710 63.100 -0.469 0.000 0.788 126 P CB 0.804 32.054 31.700 -0.751 0.000 0.926 127 A N 1.564 124.305 122.820 -0.131 0.000 1.872 127 A HA -0.171 4.149 4.320 0.000 0.000 0.214 127 A C 1.838 179.439 177.584 0.028 0.000 1.187 127 A CA 1.501 53.514 52.037 -0.041 0.000 0.614 127 A CB -1.184 17.793 19.000 -0.040 0.000 0.826 127 A HN 0.667 nan 8.150 nan 0.000 0.442 128 E N -0.744 119.479 120.200 0.038 0.000 2.108 128 E HA -0.303 4.047 4.350 0.000 0.000 0.203 128 E C 1.687 178.427 176.600 0.234 0.000 1.022 128 E CA 1.718 58.189 56.400 0.118 0.000 0.823 128 E CB -0.406 29.377 29.700 0.138 0.000 0.744 128 E HN 0.800 nan 8.360 nan 0.000 0.456 129 W N 0.816 122.096 121.300 -0.033 0.000 2.298 129 W HA -0.177 4.483 4.660 -0.000 0.000 0.328 129 W C 2.301 178.801 176.519 -0.032 0.000 1.259 129 W CA 0.976 58.303 57.345 -0.030 0.000 1.251 129 W CB -1.150 28.289 29.460 -0.036 0.000 1.161 129 W HN 0.075 nan 8.180 nan 0.000 0.466 130 I N -0.275 120.424 120.570 0.216 0.000 2.361 130 I HA -0.233 3.937 4.170 0.000 0.000 0.251 130 I C 2.219 178.372 176.117 0.061 0.000 1.133 130 I CA 1.460 62.820 61.300 0.100 0.000 1.413 130 I CB -0.778 37.254 38.000 0.053 0.000 1.073 130 I HN -0.074 nan 8.210 nan 0.000 0.424 131 K N 1.297 121.736 120.400 0.066 0.000 2.504 131 K HA -0.012 4.308 4.320 0.000 0.000 0.195 131 K C 0.443 177.065 176.600 0.037 0.000 1.036 131 K CA 0.259 56.571 56.287 0.041 0.000 0.984 131 K CB 0.151 32.673 32.500 0.037 0.000 0.788 131 K HN 0.376 nan 8.250 nan 0.000 0.488 132 E N 1.795 122.022 120.200 0.044 0.000 2.408 132 E HA 0.041 4.392 4.350 0.000 0.000 0.259 132 E C -2.278 174.326 176.600 0.005 0.000 1.110 132 E CA -1.631 54.781 56.400 0.021 0.000 0.929 132 E CB 0.494 30.197 29.700 0.005 0.000 0.971 132 E HN 0.167 nan 8.360 nan 0.000 0.438 133 P HA 0.098 nan 4.420 nan 0.000 0.279 133 P C -0.762 176.531 177.300 -0.011 0.000 1.252 133 P CA -0.405 62.693 63.100 -0.004 0.000 0.811 133 P CB 0.725 32.423 31.700 -0.002 0.000 1.035 134 K N 1.573 121.968 120.400 -0.008 0.000 2.382 134 K HA 0.110 4.430 4.320 0.000 0.000 0.275 134 K C -0.130 176.461 176.600 -0.014 0.000 1.009 134 K CA 0.212 56.493 56.287 -0.011 0.000 0.970 134 K CB 0.239 32.738 32.500 -0.002 0.000 0.934 134 K HN 0.361 nan 8.250 nan 0.000 0.479 135 K N 2.625 123.011 120.400 -0.023 0.000 2.371 135 K HA 0.203 4.524 4.320 0.000 0.000 0.251 135 K C -0.918 175.668 176.600 -0.023 0.000 0.934 135 K CA -0.885 55.388 56.287 -0.025 0.000 0.798 135 K CB 1.732 34.209 32.500 -0.038 0.000 1.204 135 K HN 0.471 nan 8.250 nan 0.000 0.427 136 E N 1.598 121.790 120.200 -0.014 0.000 2.376 136 E HA 0.064 4.414 4.350 0.000 0.000 0.266 136 E C -0.497 176.064 176.600 -0.064 0.000 1.009 136 E CA -0.014 56.381 56.400 -0.009 0.000 0.902 136 E CB 1.182 30.884 29.700 0.004 0.000 0.972 136 E HN 0.144 nan 8.360 nan 0.000 0.439 137 V N 5.494 125.330 119.914 -0.129 0.000 2.459 137 V HA 0.222 4.342 4.120 0.000 0.000 0.295 137 V C -2.049 173.791 176.094 -0.424 0.000 1.029 137 V CA -1.672 60.415 62.300 -0.355 0.000 0.874 137 V CB 1.875 33.304 31.823 -0.656 0.000 0.985 137 V HN 0.540 nan 8.190 nan 0.000 0.438 138 P HA 0.263 nan 4.420 nan 0.000 0.232 138 P C 0.376 177.569 177.300 -0.180 0.000 1.814 138 P CA -0.175 62.831 63.100 -0.156 0.000 1.085 138 P CB -0.073 31.591 31.700 -0.061 0.000 1.901 139 F N 0.489 120.465 119.950 0.042 0.000 2.408 139 F HA -0.140 4.387 4.527 0.000 0.000 0.300 139 F C 2.074 177.885 175.800 0.019 0.000 1.090 139 F CA 0.969 58.990 58.000 0.036 0.000 1.427 139 F CB -0.644 38.375 39.000 0.032 0.000 1.070 139 F HN 0.175 nan 8.300 nan 0.000 0.549 140 D N 0.405 120.900 120.400 0.159 0.000 2.172 140 D HA -0.189 4.451 4.640 0.000 0.000 0.196 140 D C 2.050 178.387 176.300 0.062 0.000 0.999 140 D CA 1.304 55.361 54.000 0.094 0.000 0.856 140 D CB 0.050 40.892 40.800 0.071 0.000 0.934 140 D HN 0.139 nan 8.370 nan 0.000 0.453 141 R N -0.781 119.738 120.500 0.030 0.000 2.300 141 R HA 0.205 4.545 4.340 0.000 0.000 0.199 141 R C 0.437 176.708 176.300 -0.049 0.000 0.920 141 R CA 0.077 56.183 56.100 0.010 0.000 1.046 141 R CB 0.614 30.919 30.300 0.009 0.000 0.984 141 R HN 0.260 nan 8.270 nan 0.000 0.493 142 L N 0.477 121.686 121.223 -0.023 0.000 2.298 142 L HA 0.572 4.912 4.340 0.000 0.000 0.268 142 L C 0.148 177.034 176.870 0.027 0.000 1.010 142 L CA -0.921 53.899 54.840 -0.034 0.000 0.812 142 L CB 1.083 43.144 42.059 0.003 0.000 1.331 142 L HN -0.161 nan 8.230 nan 0.000 0.450 143 K N 0.952 121.360 120.400 0.014 0.000 2.443 143 K HA 0.565 4.885 4.320 0.000 0.000 0.252 143 K C -0.897 175.717 176.600 0.024 0.000 0.933 143 K CA -0.750 55.550 56.287 0.021 0.000 0.792 143 K CB 1.973 34.474 32.500 0.002 0.000 1.185 143 K HN 0.675 nan 8.250 nan 0.000 0.425 144 R N 1.499 122.016 120.500 0.027 0.000 2.577 144 R HA 0.534 4.874 4.340 0.000 0.000 0.269 144 R C -0.389 175.911 176.300 0.000 0.000 1.084 144 R CA 0.103 56.215 56.100 0.020 0.000 1.163 144 R CB 0.577 30.882 30.300 0.007 0.000 1.100 144 R HN 0.951 nan 8.270 nan 0.000 0.547 145 K N 0.000 120.396 120.400 -0.006 0.000 2.780 145 K HA 0.000 4.320 4.320 0.000 0.000 0.191 145 K CA 0.000 56.278 56.287 -0.014 0.000 0.838 145 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543