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 2f32_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSIN AAKSELDKAI DATA SEQUENCE NAAKSELDKA IGANTNGVIT KDEAEKLFNQ DVDAAVRGIL RNAKLKPVYD DATA SEQUENCE SLDAVRRAAL INMVFQMGET GVAGFTNSLR MLQQKRWDEA AVNLAKSRWY DATA SEQUENCE NQTPNRAKRV ITTFRTGTWD AYKNL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.718 176.300 -0.971 0.000 1.140 1 M CA 0.000 54.730 55.300 -0.950 0.000 0.988 1 M CB 0.000 31.608 32.600 -1.653 0.000 1.302 2 N N 1.950 120.181 118.700 -0.781 0.000 3.106 2 N HA 0.474 5.214 4.740 0.000 0.000 0.253 2 N C -0.136 175.223 175.510 -0.252 0.000 1.506 2 N CA -0.751 52.096 53.050 -0.338 0.000 0.876 2 N CB 0.242 38.685 38.487 -0.074 0.000 1.452 2 N HN 0.550 nan 8.380 nan 0.000 0.542 3 I N -0.358 120.189 120.570 -0.039 0.000 2.335 3 I HA 0.019 4.189 4.170 0.000 0.000 0.251 3 I C 1.022 176.995 176.117 -0.240 0.000 1.129 3 I CA 1.356 62.578 61.300 -0.130 0.000 1.402 3 I CB -0.539 37.355 38.000 -0.178 0.000 1.069 3 I HN 0.603 nan 8.210 nan 0.000 0.424 4 F N 0.959 120.821 119.950 -0.147 0.000 2.113 4 F HA -0.143 4.384 4.527 0.000 0.000 0.297 4 F C 2.519 178.347 175.800 0.047 0.000 1.103 4 F CA 1.838 59.787 58.000 -0.085 0.000 1.248 4 F CB -0.655 38.274 39.000 -0.119 0.000 0.999 4 F HN 0.086 nan 8.300 nan 0.000 0.475 5 E N -0.164 120.093 120.200 0.096 0.000 2.110 5 E HA -0.258 4.092 4.350 0.000 0.000 0.193 5 E C 2.200 178.736 176.600 -0.106 0.000 0.988 5 E CA 1.253 57.640 56.400 -0.021 0.000 0.804 5 E CB -0.272 29.339 29.700 -0.149 0.000 0.745 5 E HN 0.425 nan 8.360 nan 0.000 0.458 6 M N 0.662 120.114 119.600 -0.246 0.000 2.067 6 M HA -0.177 4.303 4.480 0.000 0.000 0.260 6 M C 2.110 178.316 176.300 -0.156 0.000 1.069 6 M CA 1.514 56.590 55.300 -0.375 0.000 1.117 6 M CB 0.009 32.326 32.600 -0.472 0.000 1.334 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.219 120.943 121.223 -0.102 0.000 2.201 7 L HA -0.174 4.166 4.340 0.000 0.000 0.212 7 L C 2.590 179.398 176.870 -0.102 0.000 1.105 7 L CA 0.795 55.572 54.840 -0.106 0.000 0.775 7 L CB -0.541 41.381 42.059 -0.229 0.000 0.913 7 L HN 0.331 nan 8.230 nan 0.000 0.440 8 R N 0.929 121.411 120.500 -0.031 0.000 2.096 8 R HA -0.144 4.196 4.340 0.000 0.000 0.235 8 R C 1.978 178.236 176.300 -0.069 0.000 1.127 8 R CA 1.675 57.693 56.100 -0.138 0.000 0.968 8 R CB -0.553 29.735 30.300 -0.018 0.000 0.861 8 R HN 0.263 nan 8.270 nan 0.000 0.440 9 I N 0.533 121.106 120.570 0.005 0.000 2.202 9 I HA -0.244 3.926 4.170 0.000 0.000 0.242 9 I C 1.437 177.596 176.117 0.069 0.000 1.091 9 I CA 1.653 62.990 61.300 0.061 0.000 1.368 9 I CB -0.291 37.815 38.000 0.177 0.000 1.058 9 I HN 0.196 nan 8.210 nan 0.000 0.410 10 D N 0.331 120.794 120.400 0.105 0.000 2.183 10 D HA -0.124 4.516 4.640 0.000 0.000 0.203 10 D C 2.021 178.357 176.300 0.060 0.000 0.969 10 D CA 1.000 55.062 54.000 0.105 0.000 0.842 10 D CB -0.070 40.827 40.800 0.161 0.000 0.957 10 D HN 0.368 nan 8.370 nan 0.000 0.484 11 E N 0.114 120.320 120.200 0.010 0.000 2.364 11 E HA 0.211 4.561 4.350 0.000 0.000 0.196 11 E C 1.388 177.991 176.600 0.004 0.000 0.990 11 E CA 0.432 56.851 56.400 0.032 0.000 0.886 11 E CB 0.688 30.388 29.700 0.001 0.000 0.866 11 E HN 0.186 nan 8.360 nan 0.000 0.493 12 G N 1.617 110.387 108.800 -0.050 0.000 2.741 12 G HA2 -0.219 3.741 3.960 0.000 0.000 0.222 12 G HA3 -0.219 3.741 3.960 0.000 0.000 0.222 12 G C -0.934 173.917 174.900 -0.082 0.000 1.364 12 G CA -0.122 44.939 45.100 -0.064 0.000 0.866 12 G HN 0.191 nan 8.290 nan 0.000 0.555 13 L N -0.095 121.084 121.223 -0.074 0.000 2.482 13 L HA 0.840 5.180 4.340 0.000 0.000 0.269 13 L C -0.121 176.725 176.870 -0.040 0.000 0.967 13 L CA -0.612 54.196 54.840 -0.052 0.000 0.851 13 L CB 1.580 43.606 42.059 -0.055 0.000 1.242 13 L HN 0.791 nan 8.230 nan 0.000 0.404 14 R N 5.196 125.704 120.500 0.013 0.000 2.561 14 R HA 0.519 4.860 4.340 0.000 0.000 0.297 14 R C 0.029 176.385 176.300 0.094 0.000 0.969 14 R CA -0.731 55.376 56.100 0.011 0.000 0.879 14 R CB 1.994 32.227 30.300 -0.112 0.000 1.178 14 R HN 0.712 nan 8.270 nan 0.000 0.445 15 L N 1.271 122.532 121.223 0.063 0.000 2.592 15 L HA 0.240 4.580 4.340 0.000 0.000 0.227 15 L C 0.632 177.551 176.870 0.081 0.000 1.127 15 L CA 0.502 55.382 54.840 0.066 0.000 0.884 15 L CB -0.035 42.046 42.059 0.037 0.000 1.065 15 L HN 0.384 nan 8.230 nan 0.000 0.457 16 K N 0.902 121.369 120.400 0.112 0.000 2.375 16 K HA 0.440 4.760 4.320 0.000 0.000 0.249 16 K C -0.362 176.355 176.600 0.196 0.000 0.942 16 K CA -0.794 55.562 56.287 0.115 0.000 0.806 16 K CB 2.222 34.772 32.500 0.084 0.000 1.227 16 K HN -0.142 nan 8.250 nan 0.000 0.430 17 I N 4.616 125.272 120.570 0.143 0.000 2.775 17 I HA -0.050 4.120 4.170 0.000 0.000 0.290 17 I C -0.204 176.066 176.117 0.256 0.000 1.203 17 I CA 0.439 61.827 61.300 0.147 0.000 1.433 17 I CB -0.160 37.860 38.000 0.035 0.000 1.354 17 I HN 0.592 nan 8.210 nan 0.000 0.579 18 Y N 4.131 124.524 120.300 0.155 0.000 2.677 18 Y HA 0.613 5.163 4.550 0.000 0.000 0.334 18 Y C -0.974 175.051 175.900 0.208 0.000 1.154 18 Y CA -1.632 56.564 58.100 0.160 0.000 1.070 18 Y CB 1.011 39.531 38.460 0.099 0.000 1.294 18 Y HN 0.335 nan 8.280 nan 0.000 0.475 19 K N 2.166 122.720 120.400 0.256 0.000 2.235 19 K HA 0.268 4.588 4.320 0.000 0.000 0.266 19 K C -1.073 175.621 176.600 0.157 0.000 0.980 19 K CA -0.730 55.591 56.287 0.057 0.000 0.849 19 K CB 0.783 33.284 32.500 0.001 0.000 1.098 19 K HN 0.868 nan 8.250 nan 0.000 0.445 20 D N 2.252 122.688 120.400 0.060 0.000 2.433 20 D HA 0.024 4.664 4.640 0.000 0.000 0.255 20 D C 0.546 176.922 176.300 0.126 0.000 1.226 20 D CA -0.264 53.839 54.000 0.171 0.000 1.015 20 D CB 0.527 41.399 40.800 0.120 0.000 1.091 20 D HN 0.467 nan 8.370 nan 0.000 0.527 21 T N -0.471 114.157 114.554 0.124 0.000 2.881 21 T HA -0.105 4.245 4.350 0.000 0.000 0.270 21 T C 0.954 175.710 174.700 0.093 0.000 1.068 21 T CA 1.015 63.169 62.100 0.091 0.000 1.131 21 T CB -0.098 68.816 68.868 0.077 0.000 0.871 21 T HN 0.422 nan 8.240 nan 0.000 0.479 22 E N 0.358 120.639 120.200 0.135 0.000 2.445 22 E HA 0.213 4.563 4.350 0.000 0.000 0.189 22 E C 1.510 178.223 176.600 0.188 0.000 1.069 22 E CA 0.165 56.679 56.400 0.191 0.000 0.871 22 E CB -0.248 29.606 29.700 0.257 0.000 0.991 22 E HN 0.580 nan 8.360 nan 0.000 0.481 23 G N 1.036 109.877 108.800 0.068 0.000 2.143 23 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 23 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 23 G C -0.296 174.445 174.900 -0.265 0.000 0.991 23 G CA 0.019 45.051 45.100 -0.114 0.000 0.689 23 G HN 0.221 nan 8.290 nan 0.000 0.522 24 Y N -0.362 119.816 120.300 -0.203 0.000 2.320 24 Y HA 0.599 5.149 4.550 0.000 0.000 0.334 24 Y C 0.671 176.415 175.900 -0.260 0.000 1.055 24 Y CA -1.323 56.644 58.100 -0.221 0.000 1.143 24 Y CB 0.713 39.094 38.460 -0.132 0.000 1.193 24 Y HN 0.177 nan 8.280 nan 0.000 0.477 25 Y N 1.892 122.191 120.300 -0.003 0.000 2.526 25 Y HA 0.270 4.820 4.550 0.000 0.000 0.330 25 Y C 0.633 176.457 175.900 -0.128 0.000 1.156 25 Y CA 0.012 58.066 58.100 -0.077 0.000 1.419 25 Y CB 0.447 38.880 38.460 -0.044 0.000 1.250 25 Y HN 0.514 nan 8.280 nan 0.000 0.540 26 T N 4.556 118.999 114.554 -0.185 0.000 2.864 26 T HA 0.726 5.076 4.350 0.000 0.000 0.299 26 T C -1.229 173.274 174.700 -0.329 0.000 1.166 26 T CA -0.716 61.184 62.100 -0.333 0.000 1.007 26 T CB 2.088 70.573 68.868 -0.638 0.000 1.219 26 T HN 0.544 nan 8.240 nan 0.000 0.506 27 I N -0.515 120.043 120.570 -0.019 0.000 3.066 27 I HA 0.555 4.726 4.170 0.000 0.000 0.307 27 I C 0.544 176.808 176.117 0.244 0.000 1.366 27 I CA 0.299 61.706 61.300 0.179 0.000 0.972 27 I CB 1.573 39.661 38.000 0.148 0.000 1.307 27 I HN 0.917 nan 8.210 nan 0.000 0.470 28 G N 4.772 113.707 108.800 0.225 0.000 2.536 28 G HA2 -0.222 3.739 3.960 0.000 0.000 0.280 28 G HA3 -0.222 3.739 3.960 0.000 0.000 0.280 28 G C -0.277 174.694 174.900 0.119 0.000 1.152 28 G CA 0.206 45.395 45.100 0.148 0.000 0.970 28 G HN 0.622 nan 8.290 nan 0.000 0.549 29 I N 2.890 123.490 120.570 0.050 0.000 2.417 29 I HA 0.467 4.637 4.170 0.000 0.000 0.283 29 I C 1.540 177.728 176.117 0.118 0.000 1.121 29 I CA 0.738 61.967 61.300 -0.119 0.000 1.211 29 I CB -0.732 36.821 38.000 -0.745 0.000 1.492 29 I HN 2.148 nan 8.210 nan 0.000 0.522 30 G N 3.750 112.689 108.800 0.232 0.000 2.179 30 G HA2 -0.324 3.637 3.960 0.000 0.000 0.257 30 G HA3 -0.324 3.637 3.960 0.000 0.000 0.257 30 G C 0.289 175.323 174.900 0.223 0.000 1.010 30 G CA 0.327 45.613 45.100 0.310 0.000 0.736 30 G HN 0.741 nan 8.290 nan 0.000 0.513 31 H N 0.277 119.422 119.070 0.125 0.000 2.934 31 H HA 0.546 5.102 4.556 0.000 0.000 0.273 31 H C 0.991 176.313 175.328 -0.011 0.000 1.121 31 H CA -0.634 55.443 56.048 0.049 0.000 1.451 31 H CB 0.111 29.921 29.762 0.080 0.000 1.469 31 H HN 0.268 nan 8.280 nan 0.000 0.476 32 L N 6.896 127.825 121.223 -0.490 0.000 2.416 32 L HA 0.025 4.365 4.340 0.000 0.000 0.272 32 L C 0.740 177.442 176.870 -0.279 0.000 1.161 32 L CA -0.010 54.643 54.840 -0.312 0.000 0.845 32 L CB 0.827 42.697 42.059 -0.315 0.000 1.119 32 L HN 0.747 nan 8.230 nan 0.000 0.464 33 L N 1.826 123.038 121.223 -0.018 0.000 2.488 33 L HA 0.245 4.585 4.340 0.000 0.000 0.186 33 L C 0.660 177.594 176.870 0.106 0.000 1.124 33 L CA 0.486 55.366 54.840 0.067 0.000 0.838 33 L CB 0.364 42.497 42.059 0.123 0.000 1.107 33 L HN 0.802 nan 8.230 nan 0.000 0.494 34 T N -3.385 111.270 114.554 0.168 0.000 2.769 34 T HA 0.329 4.680 4.350 0.000 0.000 0.306 34 T C -1.030 173.672 174.700 0.003 0.000 1.400 34 T CA -1.022 61.153 62.100 0.124 0.000 1.007 34 T CB 2.059 71.000 68.868 0.122 0.000 1.392 34 T HN -0.136 nan 8.240 nan 0.000 0.500 35 K N 1.674 121.944 120.400 -0.217 0.000 2.205 35 K HA 0.549 4.869 4.320 0.000 0.000 0.279 35 K C 0.567 176.978 176.600 -0.315 0.000 1.027 35 K CA -0.528 55.434 56.287 -0.542 0.000 0.932 35 K CB 1.315 33.463 32.500 -0.587 0.000 1.032 35 K HN 0.843 nan 8.250 nan 0.000 0.466 36 S N 2.519 117.920 115.700 -0.499 0.000 2.672 36 S HA 0.496 4.966 4.470 0.000 0.000 0.276 36 S C -2.175 172.301 174.600 -0.207 0.000 1.207 36 S CA -1.183 56.766 58.200 -0.419 0.000 1.002 36 S CB 0.947 63.616 63.200 -0.885 0.000 0.998 36 S HN 0.299 nan 8.310 nan 0.000 0.542 37 P HA 0.394 nan 4.420 nan 0.000 0.307 37 P C -0.457 176.806 177.300 -0.062 0.000 1.306 37 P CA -0.754 62.314 63.100 -0.053 0.000 0.742 37 P CB 0.153 31.852 31.700 -0.001 0.000 1.349 38 S N 0.265 115.943 115.700 -0.037 0.000 2.617 38 S HA 0.096 4.567 4.470 0.000 0.000 0.269 38 S C 1.649 176.239 174.600 -0.017 0.000 1.292 38 S CA -0.551 57.631 58.200 -0.030 0.000 1.010 38 S CB 0.003 63.191 63.200 -0.020 0.000 0.944 38 S HN 0.385 nan 8.310 nan 0.000 0.536 39 I N 0.184 120.745 120.570 -0.014 0.000 2.530 39 I HA -0.166 4.004 4.170 0.000 0.000 0.257 39 I C 1.003 177.123 176.117 0.004 0.000 1.179 39 I CA 1.494 62.793 61.300 -0.002 0.000 1.440 39 I CB -1.523 36.477 38.000 0.000 0.000 1.087 39 I HN 0.412 nan 8.210 nan 0.000 0.440 40 N N 2.478 121.179 118.700 0.001 0.000 2.319 40 N HA 0.113 4.854 4.740 0.000 0.000 0.189 40 N C 1.090 176.602 175.510 0.005 0.000 1.042 40 N CA 0.987 54.039 53.050 0.003 0.000 0.879 40 N CB -0.603 37.885 38.487 0.001 0.000 1.052 40 N HN 0.391 nan 8.380 nan 0.000 0.446 41 A N 1.933 124.754 122.820 0.001 0.000 2.290 41 A HA 0.089 4.410 4.320 0.000 0.000 0.313 41 A C 0.810 178.399 177.584 0.009 0.000 0.837 41 A CA 0.478 52.516 52.037 0.003 0.000 1.319 41 A CB -1.025 17.974 19.000 -0.001 0.000 0.671 41 A HN 0.599 nan 8.150 nan 0.000 0.303 42 A N 2.756 125.580 122.820 0.007 0.000 2.606 42 A HA -0.118 4.202 4.320 0.000 0.000 0.224 42 A C 1.589 179.181 177.584 0.013 0.000 1.349 42 A CA 1.430 53.472 52.037 0.009 0.000 1.243 42 A CB -0.040 18.965 19.000 0.007 0.000 1.027 42 A HN 1.430 nan 8.150 nan 0.000 0.488 43 K N 1.071 121.478 120.400 0.012 0.000 2.147 43 K HA -0.135 4.186 4.320 0.000 0.000 0.205 43 K C 2.194 178.802 176.600 0.013 0.000 1.049 43 K CA 1.860 58.155 56.287 0.013 0.000 0.936 43 K CB -0.146 32.360 32.500 0.010 0.000 0.722 43 K HN 0.739 nan 8.250 nan 0.000 0.446 44 S N 0.771 116.478 115.700 0.010 0.000 2.335 44 S HA -0.139 4.331 4.470 0.000 0.000 0.217 44 S C 1.605 176.212 174.600 0.012 0.000 1.032 44 S CA 1.356 59.561 58.200 0.009 0.000 0.985 44 S CB -0.272 62.932 63.200 0.006 0.000 0.896 44 S HN 0.435 nan 8.310 nan 0.000 0.445 45 E N 0.561 120.769 120.200 0.014 0.000 2.108 45 E HA -0.240 4.111 4.350 0.000 0.000 0.203 45 E C 2.055 178.673 176.600 0.031 0.000 1.022 45 E CA 1.570 57.981 56.400 0.018 0.000 0.823 45 E CB -0.428 29.281 29.700 0.016 0.000 0.744 45 E HN 0.419 nan 8.360 nan 0.000 0.456 46 L N 1.617 122.862 121.223 0.036 0.000 1.990 46 L HA -0.258 4.082 4.340 0.000 0.000 0.213 46 L C 1.736 178.631 176.870 0.042 0.000 1.072 46 L CA 2.041 56.915 54.840 0.058 0.000 0.755 46 L CB -0.320 41.769 42.059 0.050 0.000 0.889 46 L HN 0.057 nan 8.230 nan 0.000 0.432 47 D N -0.727 119.683 120.400 0.017 0.000 2.144 47 D HA -0.169 4.471 4.640 0.000 0.000 0.200 47 D C 2.136 178.427 176.300 -0.016 0.000 0.978 47 D CA 1.162 55.158 54.000 -0.006 0.000 0.833 47 D CB -0.032 40.765 40.800 -0.005 0.000 0.961 47 D HN 0.466 nan 8.370 nan 0.000 0.470 48 K N 0.911 121.310 120.400 -0.001 0.000 2.026 48 K HA -0.045 4.275 4.320 0.000 0.000 0.208 48 K C 2.243 178.840 176.600 -0.004 0.000 1.048 48 K CA 1.079 57.364 56.287 -0.003 0.000 0.929 48 K CB -0.115 32.389 32.500 0.006 0.000 0.713 48 K HN -0.007 nan 8.250 nan 0.000 0.439 49 A N 1.793 124.628 122.820 0.025 0.000 1.940 49 A HA -0.171 4.149 4.320 0.000 0.000 0.219 49 A C 2.091 179.641 177.584 -0.056 0.000 1.176 49 A CA 1.317 53.395 52.037 0.069 0.000 0.631 49 A CB -0.507 18.614 19.000 0.201 0.000 0.814 49 A HN 0.125 nan 8.150 nan 0.000 0.446 50 I N 0.591 121.068 120.570 -0.154 0.000 2.252 50 I HA -0.191 3.979 4.170 0.000 0.000 0.245 50 I C 1.793 177.776 176.117 -0.224 0.000 1.102 50 I CA 1.284 62.373 61.300 -0.351 0.000 1.385 50 I CB -1.575 36.286 38.000 -0.232 0.000 1.064 50 I HN 0.341 nan 8.210 nan 0.000 0.414 51 N N 1.283 119.913 118.700 -0.115 0.000 2.244 51 N HA -0.063 4.677 4.740 0.000 0.000 0.183 51 N C 1.927 177.402 175.510 -0.059 0.000 1.016 51 N CA 1.345 54.350 53.050 -0.076 0.000 0.866 51 N CB -0.104 38.356 38.487 -0.044 0.000 0.980 51 N HN 0.329 nan 8.380 nan 0.000 0.430 52 A N 1.132 123.923 122.820 -0.048 0.000 1.902 52 A HA 0.023 4.343 4.320 0.000 0.000 0.217 52 A C 2.378 179.951 177.584 -0.019 0.000 1.181 52 A CA 1.801 53.827 52.037 -0.017 0.000 0.623 52 A CB -0.659 18.345 19.000 0.008 0.000 0.818 52 A HN 0.305 nan 8.150 nan 0.000 0.443 53 A N -0.210 122.572 122.820 -0.064 0.000 1.898 53 A HA -0.122 4.198 4.320 0.000 0.000 0.216 53 A C 2.100 179.655 177.584 -0.047 0.000 1.181 53 A CA 1.691 53.695 52.037 -0.055 0.000 0.620 53 A CB -0.383 18.491 19.000 -0.209 0.000 0.819 53 A HN 0.531 nan 8.150 nan 0.000 0.442 54 K N -0.399 119.953 120.400 -0.080 0.000 2.148 54 K HA -0.085 4.235 4.320 0.000 0.000 0.204 54 K C 2.392 178.981 176.600 -0.018 0.000 1.050 54 K CA 1.233 57.492 56.287 -0.047 0.000 0.942 54 K CB -0.182 32.283 32.500 -0.058 0.000 0.724 54 K HN 0.443 nan 8.250 nan 0.000 0.446 55 S N 1.062 116.752 115.700 -0.016 0.000 2.356 55 S HA -0.149 4.322 4.470 0.000 0.000 0.223 55 S C 1.815 176.423 174.600 0.014 0.000 1.032 55 S CA 1.170 59.369 58.200 -0.001 0.000 1.005 55 S CB -0.058 63.141 63.200 -0.001 0.000 0.867 55 S HN 0.190 nan 8.310 nan 0.000 0.449 56 E N 0.890 121.105 120.200 0.025 0.000 2.085 56 E HA -0.126 4.224 4.350 0.000 0.000 0.194 56 E C 2.073 178.710 176.600 0.061 0.000 0.994 56 E CA 0.904 57.335 56.400 0.051 0.000 0.801 56 E CB -0.633 29.109 29.700 0.071 0.000 0.743 56 E HN 0.478 nan 8.360 nan 0.000 0.453 57 L N 1.835 123.088 121.223 0.050 0.000 2.027 57 L HA -0.151 4.189 4.340 0.000 0.000 0.206 57 L C 1.509 178.388 176.870 0.016 0.000 1.074 57 L CA 1.915 56.780 54.840 0.042 0.000 0.745 57 L CB -0.558 41.521 42.059 0.033 0.000 0.898 57 L HN -0.105 nan 8.230 nan 0.000 0.433 58 D N -0.157 120.249 120.400 0.011 0.000 2.123 58 D HA -0.244 4.396 4.640 0.000 0.000 0.196 58 D C 2.117 178.421 176.300 0.006 0.000 0.992 58 D CA 1.620 55.623 54.000 0.005 0.000 0.833 58 D CB -0.121 40.681 40.800 0.002 0.000 0.954 58 D HN 0.475 nan 8.370 nan 0.000 0.455 59 K N 0.705 121.114 120.400 0.014 0.000 2.097 59 K HA -0.048 4.273 4.320 0.000 0.000 0.205 59 K C 1.934 178.543 176.600 0.014 0.000 1.050 59 K CA 1.316 57.612 56.287 0.016 0.000 0.938 59 K CB -0.013 32.501 32.500 0.023 0.000 0.718 59 K HN 0.026 nan 8.250 nan 0.000 0.442 60 A N 1.087 123.915 122.820 0.014 0.000 1.929 60 A HA -0.030 4.291 4.320 0.000 0.000 0.216 60 A C 1.987 179.554 177.584 -0.029 0.000 1.176 60 A CA 0.998 53.031 52.037 -0.007 0.000 0.628 60 A CB -0.248 18.731 19.000 -0.034 0.000 0.816 60 A HN 0.315 nan 8.150 nan 0.000 0.444 61 I N -1.213 119.342 120.570 -0.025 0.000 2.852 61 I HA 0.086 4.256 4.170 0.000 0.000 0.264 61 I C 1.763 177.875 176.117 -0.008 0.000 1.179 61 I CA 1.373 62.660 61.300 -0.021 0.000 1.480 61 I CB -1.456 36.534 38.000 -0.017 0.000 1.111 61 I HN 0.514 nan 8.210 nan 0.000 0.441 62 G N 1.801 110.599 108.800 -0.003 0.000 2.182 62 G HA2 -0.030 3.930 3.960 0.000 0.000 0.248 62 G HA3 -0.030 3.930 3.960 0.000 0.000 0.248 62 G C 0.244 175.144 174.900 0.000 0.000 1.042 62 G CA 0.375 45.475 45.100 0.000 0.000 0.775 62 G HN 0.810 nan 8.290 nan 0.000 0.501 63 A N -0.976 121.844 122.820 -0.000 0.000 2.599 63 A HA 0.765 5.085 4.320 0.000 0.000 0.290 63 A C -0.286 177.298 177.584 -0.000 0.000 1.101 63 A CA 0.021 52.058 52.037 -0.000 0.000 0.674 63 A CB 0.710 19.710 19.000 -0.000 0.000 1.277 63 A HN 0.843 nan 8.150 nan 0.000 0.419 64 N N 0.588 119.288 118.700 -0.000 0.000 2.555 64 N HA 0.204 4.945 4.740 0.000 0.000 0.244 64 N C 0.971 176.480 175.510 -0.001 0.000 1.114 64 N CA 0.502 53.551 53.050 -0.001 0.000 0.963 64 N CB 0.540 39.026 38.487 -0.001 0.000 1.276 64 N HN 0.716 nan 8.380 nan 0.000 0.510 65 T N 0.674 115.228 114.554 -0.001 0.000 3.057 65 T HA -0.020 4.330 4.350 0.000 0.000 0.254 65 T C 1.001 175.701 174.700 -0.000 0.000 1.094 65 T CA 0.080 62.181 62.100 0.001 0.000 1.088 65 T CB -0.164 68.707 68.868 0.003 0.000 0.934 65 T HN 0.596 nan 8.240 nan 0.000 0.497 66 N N 1.191 119.888 118.700 -0.005 0.000 2.708 66 N HA -0.185 4.555 4.740 0.000 0.000 0.249 66 N C 0.943 176.447 175.510 -0.010 0.000 1.097 66 N CA 1.476 54.520 53.050 -0.010 0.000 0.710 66 N CB -1.573 36.910 38.487 -0.007 0.000 1.032 66 N HN 1.168 nan 8.380 nan 0.000 0.551 67 G N -3.209 105.587 108.800 -0.007 0.000 2.141 67 G HA2 -0.204 3.756 3.960 0.000 0.000 0.242 67 G HA3 -0.204 3.756 3.960 0.000 0.000 0.242 67 G C -0.195 174.717 174.900 0.020 0.000 0.982 67 G CA 0.232 45.331 45.100 -0.001 0.000 0.662 67 G HN 0.838 nan 8.290 nan 0.000 0.527 68 V N 1.804 121.729 119.914 0.019 0.000 2.638 68 V HA 0.781 4.901 4.120 0.000 0.000 0.306 68 V C 0.407 176.515 176.094 0.023 0.000 1.052 68 V CA -0.402 61.914 62.300 0.026 0.000 0.885 68 V CB 1.832 33.667 31.823 0.020 0.000 0.999 68 V HN 0.738 nan 8.190 nan 0.000 0.424 69 I N 1.181 121.769 120.570 0.030 0.000 3.108 69 I HA 0.896 5.066 4.170 0.000 0.000 0.312 69 I C 0.220 176.351 176.117 0.024 0.000 1.095 69 I CA -0.653 60.661 61.300 0.024 0.000 1.000 69 I CB 2.568 40.583 38.000 0.025 0.000 1.229 69 I HN 0.632 nan 8.210 nan 0.000 0.454 70 T N -1.153 113.413 114.554 0.020 0.000 2.881 70 T HA 0.304 4.654 4.350 0.000 0.000 0.278 70 T C 0.778 175.492 174.700 0.023 0.000 0.982 70 T CA -0.500 61.611 62.100 0.018 0.000 0.989 70 T CB 1.847 70.723 68.868 0.014 0.000 1.058 70 T HN 0.915 nan 8.240 nan 0.000 0.529 71 K N 0.145 120.558 120.400 0.020 0.000 2.032 71 K HA -0.181 4.139 4.320 0.000 0.000 0.209 71 K C 1.453 178.073 176.600 0.033 0.000 1.048 71 K CA 1.893 58.194 56.287 0.024 0.000 0.927 71 K CB -0.414 32.096 32.500 0.016 0.000 0.712 71 K HN 0.601 nan 8.250 nan 0.000 0.441 72 D N 0.794 121.211 120.400 0.027 0.000 2.149 72 D HA -0.150 4.490 4.640 0.000 0.000 0.198 72 D C 1.692 178.015 176.300 0.038 0.000 0.990 72 D CA 1.246 55.264 54.000 0.030 0.000 0.839 72 D CB -0.015 40.796 40.800 0.018 0.000 0.948 72 D HN 0.402 nan 8.370 nan 0.000 0.460 73 E N 0.205 120.423 120.200 0.031 0.000 2.072 73 E HA -0.070 4.280 4.350 0.000 0.000 0.191 73 E C 2.110 178.734 176.600 0.041 0.000 0.985 73 E CA 0.864 57.279 56.400 0.026 0.000 0.801 73 E CB -0.033 29.675 29.700 0.013 0.000 0.750 73 E HN 0.197 nan 8.360 nan 0.000 0.452 74 A N 1.558 124.409 122.820 0.051 0.000 1.902 74 A HA -0.253 4.067 4.320 0.000 0.000 0.217 74 A C 1.905 179.573 177.584 0.140 0.000 1.181 74 A CA 1.548 53.629 52.037 0.074 0.000 0.623 74 A CB -0.432 18.603 19.000 0.058 0.000 0.818 74 A HN 0.171 nan 8.150 nan 0.000 0.443 75 E N -0.597 119.689 120.200 0.143 0.000 2.150 75 E HA -0.184 4.167 4.350 0.000 0.000 0.193 75 E C 2.043 178.780 176.600 0.228 0.000 0.985 75 E CA 1.216 57.758 56.400 0.237 0.000 0.814 75 E CB -0.101 29.696 29.700 0.162 0.000 0.752 75 E HN 0.691 nan 8.360 nan 0.000 0.466 76 K N 1.184 121.663 120.400 0.132 0.000 2.025 76 K HA -0.113 4.208 4.320 0.000 0.000 0.207 76 K C 2.128 178.799 176.600 0.118 0.000 1.049 76 K CA 0.809 57.154 56.287 0.097 0.000 0.933 76 K CB -0.008 32.521 32.500 0.048 0.000 0.714 76 K HN 0.062 nan 8.250 nan 0.000 0.438 77 L N 0.388 121.669 121.223 0.096 0.000 2.079 77 L HA -0.180 4.160 4.340 0.000 0.000 0.210 77 L C 2.477 179.510 176.870 0.273 0.000 1.081 77 L CA 0.928 55.808 54.840 0.066 0.000 0.752 77 L CB -0.519 41.470 42.059 -0.116 0.000 0.896 77 L HN 0.234 nan 8.230 nan 0.000 0.433 78 F N 1.431 121.479 119.950 0.163 0.000 2.102 78 F HA -0.206 4.321 4.527 0.000 0.000 0.298 78 F C 2.148 178.119 175.800 0.284 0.000 1.105 78 F CA 1.687 59.841 58.000 0.257 0.000 1.239 78 F CB -0.726 38.410 39.000 0.227 0.000 0.991 78 F HN 0.119 nan 8.300 nan 0.000 0.474 79 N N -0.306 118.539 118.700 0.241 0.000 2.069 79 N HA -0.236 4.504 4.740 0.000 0.000 0.191 79 N C 1.808 177.393 175.510 0.125 0.000 1.031 79 N CA 1.499 54.656 53.050 0.178 0.000 0.852 79 N CB -0.233 38.334 38.487 0.133 0.000 1.018 79 N HN 0.460 nan 8.380 nan 0.000 0.423 80 Q N 0.429 120.306 119.800 0.128 0.000 2.084 80 Q HA -0.158 4.183 4.340 0.000 0.000 0.202 80 Q C 1.101 177.165 176.000 0.106 0.000 0.978 80 Q CA 1.184 57.046 55.803 0.099 0.000 0.844 80 Q CB 0.011 28.802 28.738 0.087 0.000 0.898 80 Q HN 0.400 nan 8.270 nan 0.000 0.426 81 D N -0.124 120.383 120.400 0.178 0.000 2.144 81 D HA -0.103 4.537 4.640 0.000 0.000 0.200 81 D C 1.973 178.384 176.300 0.185 0.000 0.978 81 D CA 0.777 54.881 54.000 0.174 0.000 0.833 81 D CB -0.081 40.887 40.800 0.279 0.000 0.961 81 D HN 0.042 nan 8.370 nan 0.000 0.470 82 V N 0.912 120.911 119.914 0.141 0.000 2.307 82 V HA -0.231 3.889 4.120 0.000 0.000 0.245 82 V C 2.117 178.185 176.094 -0.043 0.000 1.045 82 V CA 1.862 64.131 62.300 -0.051 0.000 1.024 82 V CB -0.488 30.945 31.823 -0.650 0.000 0.651 82 V HN 0.103 nan 8.190 nan 0.000 0.449 83 D N 0.217 120.610 120.400 -0.011 0.000 2.123 83 D HA -0.178 4.462 4.640 0.000 0.000 0.196 83 D C 2.096 178.392 176.300 -0.007 0.000 0.992 83 D CA 1.523 55.526 54.000 0.004 0.000 0.833 83 D CB -0.136 40.684 40.800 0.033 0.000 0.954 83 D HN 0.384 nan 8.370 nan 0.000 0.455 84 A N 0.345 123.167 122.820 0.003 0.000 1.933 84 A HA 0.025 4.345 4.320 0.000 0.000 0.218 84 A C 2.356 179.917 177.584 -0.037 0.000 1.175 84 A CA 2.048 54.075 52.037 -0.015 0.000 0.628 84 A CB -1.046 17.947 19.000 -0.013 0.000 0.814 84 A HN 0.340 nan 8.150 nan 0.000 0.444 85 A N -0.546 122.261 122.820 -0.022 0.000 1.877 85 A HA -0.004 4.316 4.320 0.000 0.000 0.216 85 A C 2.241 179.783 177.584 -0.071 0.000 1.186 85 A CA 1.840 53.862 52.037 -0.026 0.000 0.620 85 A CB -0.954 18.091 19.000 0.074 0.000 0.822 85 A HN 0.390 nan 8.150 nan 0.000 0.443 86 V N 0.320 120.185 119.914 -0.083 0.000 2.307 86 V HA -0.260 3.860 4.120 0.000 0.000 0.245 86 V C 2.664 178.654 176.094 -0.172 0.000 1.045 86 V CA 2.265 64.468 62.300 -0.161 0.000 1.024 86 V CB -0.883 30.878 31.823 -0.104 0.000 0.651 86 V HN 0.723 nan 8.190 nan 0.000 0.449 87 R N 0.566 121.007 120.500 -0.098 0.000 2.103 87 R HA -0.173 4.167 4.340 0.000 0.000 0.242 87 R C 2.297 178.544 176.300 -0.089 0.000 1.142 87 R CA 2.110 58.163 56.100 -0.078 0.000 0.960 87 R CB -0.847 29.427 30.300 -0.043 0.000 0.858 87 R HN 0.510 nan 8.270 nan 0.000 0.439 88 G N 1.115 109.864 108.800 -0.086 0.000 2.418 88 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 88 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 88 G C 1.531 176.371 174.900 -0.100 0.000 1.158 88 G CA 0.945 45.997 45.100 -0.079 0.000 0.771 88 G HN 0.303 nan 8.290 nan 0.000 0.545 89 I N 0.488 120.967 120.570 -0.152 0.000 2.163 89 I HA -0.185 3.985 4.170 0.000 0.000 0.243 89 I C 2.698 178.709 176.117 -0.177 0.000 1.085 89 I CA 0.905 62.090 61.300 -0.191 0.000 1.347 89 I CB -0.215 37.564 38.000 -0.368 0.000 1.044 89 I HN 0.129 nan 8.210 nan 0.000 0.408 90 L N 0.529 121.628 121.223 -0.206 0.000 2.191 90 L HA -0.182 4.158 4.340 0.000 0.000 0.212 90 L C 2.571 179.403 176.870 -0.064 0.000 1.103 90 L CA 1.252 56.014 54.840 -0.129 0.000 0.769 90 L CB -0.592 41.398 42.059 -0.115 0.000 0.908 90 L HN 0.394 nan 8.230 nan 0.000 0.438 91 R N -0.508 119.956 120.500 -0.061 0.000 2.300 91 R HA 0.030 4.370 4.340 0.000 0.000 0.199 91 R C 0.802 177.085 176.300 -0.029 0.000 0.920 91 R CA 0.041 56.119 56.100 -0.037 0.000 1.046 91 R CB -0.174 30.105 30.300 -0.034 0.000 0.984 91 R HN 0.162 nan 8.270 nan 0.000 0.493 92 N N 0.918 119.597 118.700 -0.035 0.000 2.422 92 N HA 0.124 4.864 4.740 0.000 0.000 0.266 92 N C 0.392 175.896 175.510 -0.010 0.000 1.007 92 N CA 0.229 53.265 53.050 -0.022 0.000 0.941 92 N CB 1.850 40.321 38.487 -0.027 0.000 1.115 92 N HN 0.235 nan 8.380 nan 0.000 0.492 93 A N 4.510 127.328 122.820 -0.004 0.000 2.024 93 A HA -0.142 4.178 4.320 0.000 0.000 0.220 93 A C 1.874 179.464 177.584 0.010 0.000 1.164 93 A CA 1.407 53.446 52.037 0.004 0.000 0.643 93 A CB -0.025 18.977 19.000 0.003 0.000 0.806 93 A HN 0.790 nan 8.150 nan 0.000 0.451 94 K N -0.891 119.515 120.400 0.009 0.000 2.202 94 K HA 0.253 4.573 4.320 0.000 0.000 0.201 94 K C 1.641 178.256 176.600 0.025 0.000 1.051 94 K CA 0.626 56.922 56.287 0.016 0.000 0.977 94 K CB -0.091 32.418 32.500 0.016 0.000 0.792 94 K HN 0.424 nan 8.250 nan 0.000 0.469 95 L N 1.051 122.286 121.223 0.020 0.000 2.209 95 L HA -0.012 4.328 4.340 0.000 0.000 0.207 95 L C 2.503 179.412 176.870 0.065 0.000 1.094 95 L CA 0.786 55.647 54.840 0.034 0.000 0.790 95 L CB -0.280 41.781 42.059 0.003 0.000 0.932 95 L HN 0.110 nan 8.230 nan 0.000 0.447 96 K N 0.896 121.319 120.400 0.039 0.000 2.032 96 K HA -0.175 4.145 4.320 0.000 0.000 0.209 96 K C -0.518 176.155 176.600 0.121 0.000 1.048 96 K CA 1.664 57.992 56.287 0.069 0.000 0.927 96 K CB -0.767 31.753 32.500 0.032 0.000 0.712 96 K HN 0.158 nan 8.250 nan 0.000 0.441 97 P HA -0.127 nan 4.420 nan 0.000 0.217 97 P C 1.407 178.760 177.300 0.088 0.000 1.150 97 P CA 0.956 64.100 63.100 0.073 0.000 0.832 97 P CB 0.061 31.787 31.700 0.043 0.000 0.787 98 V N -1.242 118.730 119.914 0.097 0.000 2.307 98 V HA -0.266 3.854 4.120 0.000 0.000 0.245 98 V C 2.348 178.533 176.094 0.152 0.000 1.045 98 V CA 1.711 64.072 62.300 0.102 0.000 1.024 98 V CB -1.462 30.412 31.823 0.085 0.000 0.651 98 V HN 0.009 nan 8.190 nan 0.000 0.449 99 Y N 1.608 121.940 120.300 0.053 0.000 2.114 99 Y HA -0.299 4.252 4.550 0.000 0.000 0.282 99 Y C 2.390 178.322 175.900 0.054 0.000 1.165 99 Y CA 2.237 60.372 58.100 0.058 0.000 1.148 99 Y CB -0.380 38.104 38.460 0.040 0.000 0.972 99 Y HN 0.316 nan 8.280 nan 0.000 0.504 100 D N -0.904 119.608 120.400 0.187 0.000 2.218 100 D HA -0.149 4.491 4.640 0.000 0.000 0.204 100 D C 2.382 178.690 176.300 0.014 0.000 0.976 100 D CA 1.475 55.522 54.000 0.078 0.000 0.853 100 D CB -0.418 40.449 40.800 0.111 0.000 0.939 100 D HN 0.503 nan 8.370 nan 0.000 0.481 101 S N -0.501 115.221 115.700 0.037 0.000 2.489 101 S HA -0.005 4.465 4.470 0.000 0.000 0.228 101 S C 1.046 175.676 174.600 0.049 0.000 0.995 101 S CA -0.045 58.179 58.200 0.040 0.000 0.934 101 S CB -0.186 63.045 63.200 0.051 0.000 0.771 101 S HN 0.094 nan 8.310 nan 0.000 0.522 102 L N 3.018 124.249 121.223 0.012 0.000 2.421 102 L HA 0.374 4.714 4.340 0.000 0.000 0.263 102 L C 0.574 177.399 176.870 -0.075 0.000 1.122 102 L CA -0.948 53.903 54.840 0.019 0.000 0.804 102 L CB 0.439 42.504 42.059 0.011 0.000 1.150 102 L HN 0.360 nan 8.230 nan 0.000 0.457 103 D N 1.118 121.479 120.400 -0.066 0.000 2.398 103 D HA 0.092 4.732 4.640 0.000 0.000 0.247 103 D C 0.810 177.009 176.300 -0.168 0.000 1.227 103 D CA -0.144 53.792 54.000 -0.106 0.000 0.980 103 D CB 1.270 42.002 40.800 -0.114 0.000 1.106 103 D HN 0.570 nan 8.370 nan 0.000 0.493 104 A N 0.529 123.264 122.820 -0.141 0.000 1.940 104 A HA -0.124 4.196 4.320 0.000 0.000 0.219 104 A C 2.343 179.825 177.584 -0.171 0.000 1.176 104 A CA 1.567 53.530 52.037 -0.123 0.000 0.631 104 A CB -0.868 18.110 19.000 -0.036 0.000 0.814 104 A HN 0.430 nan 8.150 nan 0.000 0.446 105 V N -0.304 119.431 119.914 -0.299 0.000 2.379 105 V HA -0.206 3.914 4.120 0.000 0.000 0.245 105 V C 2.575 178.333 176.094 -0.560 0.000 1.044 105 V CA 2.060 63.992 62.300 -0.613 0.000 1.036 105 V CB -0.761 30.548 31.823 -0.858 0.000 0.664 105 V HN 0.512 nan 8.190 nan 0.000 0.453 106 R N -0.324 119.930 120.500 -0.409 0.000 2.148 106 R HA -0.057 4.283 4.340 0.000 0.000 0.227 106 R C 2.515 178.700 176.300 -0.192 0.000 1.103 106 R CA 0.974 56.882 56.100 -0.321 0.000 0.983 106 R CB -0.268 29.934 30.300 -0.163 0.000 0.874 106 R HN 0.471 nan 8.270 nan 0.000 0.451 107 R N 0.269 120.654 120.500 -0.190 0.000 2.096 107 R HA -0.088 4.252 4.340 0.000 0.000 0.235 107 R C 2.287 178.585 176.300 -0.003 0.000 1.127 107 R CA 1.406 57.412 56.100 -0.156 0.000 0.968 107 R CB -0.299 29.749 30.300 -0.421 0.000 0.861 107 R HN 0.186 nan 8.270 nan 0.000 0.440 108 A N 1.140 123.910 122.820 -0.084 0.000 1.933 108 A HA -0.108 4.212 4.320 0.000 0.000 0.218 108 A C 2.354 179.865 177.584 -0.121 0.000 1.175 108 A CA 1.626 53.644 52.037 -0.031 0.000 0.628 108 A CB -0.568 18.487 19.000 0.091 0.000 0.814 108 A HN 0.399 nan 8.150 nan 0.000 0.444 109 A N -0.556 122.062 122.820 -0.337 0.000 1.902 109 A HA -0.052 4.268 4.320 0.000 0.000 0.217 109 A C 2.134 179.550 177.584 -0.279 0.000 1.181 109 A CA 1.746 53.454 52.037 -0.549 0.000 0.623 109 A CB -0.577 17.560 19.000 -1.437 0.000 0.818 109 A HN 0.649 nan 8.150 nan 0.000 0.443 110 L N -0.146 121.066 121.223 -0.019 0.000 2.093 110 L HA -0.038 4.303 4.340 0.000 0.000 0.208 110 L C 2.186 179.128 176.870 0.119 0.000 1.085 110 L CA 1.515 56.506 54.840 0.253 0.000 0.755 110 L CB -0.357 41.923 42.059 0.369 0.000 0.904 110 L HN 0.432 nan 8.230 nan 0.000 0.435 111 I N -0.292 120.342 120.570 0.107 0.000 2.286 111 I HA -0.301 3.869 4.170 0.000 0.000 0.248 111 I C 2.367 178.523 176.117 0.064 0.000 1.115 111 I CA 1.304 62.647 61.300 0.070 0.000 1.392 111 I CB -0.634 37.396 38.000 0.050 0.000 1.065 111 I HN 0.439 nan 8.210 nan 0.000 0.418 112 N N 1.441 120.158 118.700 0.027 0.000 2.069 112 N HA -0.204 4.536 4.740 0.000 0.000 0.191 112 N C 1.962 177.532 175.510 0.100 0.000 1.031 112 N CA 1.825 54.905 53.050 0.050 0.000 0.852 112 N CB -0.111 38.398 38.487 0.036 0.000 1.018 112 N HN 0.285 nan 8.380 nan 0.000 0.423 113 M N -0.027 119.587 119.600 0.023 0.000 2.117 113 M HA -0.133 4.347 4.480 0.000 0.000 0.262 113 M C 2.224 178.465 176.300 -0.098 0.000 1.065 113 M CA 1.104 56.327 55.300 -0.129 0.000 1.114 113 M CB -0.166 32.242 32.600 -0.321 0.000 1.361 113 M HN -0.047 nan 8.290 nan 0.000 0.408 114 V N -0.246 119.648 119.914 -0.033 0.000 2.407 114 V HA -0.263 3.857 4.120 0.000 0.000 0.248 114 V C 2.082 178.186 176.094 0.016 0.000 1.055 114 V CA 1.729 64.010 62.300 -0.031 0.000 1.049 114 V CB -0.752 31.057 31.823 -0.023 0.000 0.662 114 V HN 0.364 nan 8.190 nan 0.000 0.455 115 F N 0.612 120.530 119.950 -0.054 0.000 2.134 115 F HA -0.227 4.300 4.527 0.000 0.000 0.299 115 F C 2.565 178.349 175.800 -0.026 0.000 1.097 115 F CA 2.359 60.344 58.000 -0.025 0.000 1.264 115 F CB -0.143 38.864 39.000 0.012 0.000 1.001 115 F HN 0.128 nan 8.300 nan 0.000 0.479 116 Q N -0.380 119.559 119.800 0.233 0.000 2.049 116 Q HA -0.130 4.210 4.340 0.000 0.000 0.198 116 Q C 1.730 177.721 176.000 -0.016 0.000 0.971 116 Q CA 1.664 57.553 55.803 0.143 0.000 0.833 116 Q CB -0.003 28.859 28.738 0.207 0.000 0.896 116 Q HN 0.469 nan 8.270 nan 0.000 0.434 117 M N -0.618 118.942 119.600 -0.066 0.000 2.333 117 M HA 0.283 4.763 4.480 0.000 0.000 0.257 117 M C 0.264 176.506 176.300 -0.096 0.000 1.078 117 M CA 0.352 55.598 55.300 -0.090 0.000 1.005 117 M CB 1.745 34.277 32.600 -0.113 0.000 1.444 117 M HN 0.260 nan 8.290 nan 0.000 0.496 118 G N 1.757 110.491 108.800 -0.110 0.000 2.716 118 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 118 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 118 G C 0.136 174.994 174.900 -0.072 0.000 1.337 118 G CA 0.020 45.060 45.100 -0.100 0.000 0.829 118 G HN 0.527 nan 8.290 nan 0.000 0.599 119 E N -0.235 119.927 120.200 -0.064 0.000 2.049 119 E HA -0.267 4.083 4.350 0.000 0.000 0.198 119 E C 2.680 179.264 176.600 -0.027 0.000 1.007 119 E CA 3.034 59.406 56.400 -0.048 0.000 0.809 119 E CB -0.333 29.338 29.700 -0.048 0.000 0.749 119 E HN 1.070 nan 8.360 nan 0.000 0.450 120 T N -2.283 112.260 114.554 -0.019 0.000 2.833 120 T HA -0.035 4.315 4.350 0.000 0.000 0.269 120 T C 1.958 176.672 174.700 0.023 0.000 1.054 120 T CA 1.199 63.299 62.100 0.001 0.000 1.135 120 T CB -0.756 68.112 68.868 0.000 0.000 0.869 120 T HN 0.285 nan 8.240 nan 0.000 0.466 121 G N 1.084 109.896 108.800 0.020 0.000 2.421 121 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 121 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 121 G C 1.637 176.619 174.900 0.136 0.000 1.171 121 G CA 0.960 46.099 45.100 0.066 0.000 0.775 121 G HN 0.496 nan 8.290 nan 0.000 0.543 122 V N 1.467 121.394 119.914 0.023 0.000 2.453 122 V HA -0.020 4.100 4.120 0.000 0.000 0.247 122 V C 3.240 179.386 176.094 0.087 0.000 1.048 122 V CA 1.641 63.919 62.300 -0.037 0.000 1.049 122 V CB -0.618 31.106 31.823 -0.165 0.000 0.672 122 V HN 0.452 nan 8.190 nan 0.000 0.457 123 A N 0.665 123.520 122.820 0.058 0.000 2.125 123 A HA -0.038 4.282 4.320 0.000 0.000 0.219 123 A C 2.256 179.892 177.584 0.087 0.000 1.156 123 A CA 1.543 53.613 52.037 0.055 0.000 0.671 123 A CB -0.800 18.215 19.000 0.024 0.000 0.794 123 A HN 0.545 nan 8.150 nan 0.000 0.459 124 G N -1.816 107.062 108.800 0.129 0.000 2.650 124 G HA2 0.103 4.063 3.960 0.000 0.000 0.214 124 G HA3 0.103 4.063 3.960 0.000 0.000 0.214 124 G C 0.336 175.276 174.900 0.067 0.000 1.136 124 G CA -0.052 45.096 45.100 0.081 0.000 0.789 124 G HN 0.367 nan 8.290 nan 0.000 0.536 125 F N 2.393 122.318 119.950 -0.043 0.000 2.666 125 F HA 0.229 4.757 4.527 0.001 0.000 0.362 125 F C 1.963 177.739 175.800 -0.040 0.000 1.190 125 F CA -0.333 57.642 58.000 -0.041 0.000 1.328 125 F CB -0.416 38.545 39.000 -0.066 0.000 1.682 125 F HN -0.082 nan 8.300 nan 0.000 0.623 126 T N -0.417 114.173 114.554 0.059 0.000 2.665 126 T HA -0.239 4.111 4.350 0.000 0.000 0.268 126 T C 2.041 176.755 174.700 0.022 0.000 1.035 126 T CA 1.756 63.875 62.100 0.032 0.000 1.151 126 T CB -0.055 68.813 68.868 0.001 0.000 0.862 126 T HN 0.377 nan 8.240 nan 0.000 0.438 127 N N 0.894 119.600 118.700 0.010 0.000 2.142 127 N HA 0.000 4.741 4.740 0.000 0.000 0.186 127 N C 2.225 177.743 175.510 0.014 0.000 1.023 127 N CA 0.918 53.969 53.050 0.002 0.000 0.852 127 N CB -0.495 37.985 38.487 -0.011 0.000 0.998 127 N HN 0.260 nan 8.380 nan 0.000 0.424 128 S N 1.441 117.177 115.700 0.059 0.000 2.368 128 S HA 0.040 4.511 4.470 0.000 0.000 0.225 128 S C 2.171 176.756 174.600 -0.024 0.000 1.030 128 S CA 0.571 58.797 58.200 0.043 0.000 0.999 128 S CB -0.243 63.040 63.200 0.139 0.000 0.844 128 S HN 0.224 nan 8.310 nan 0.000 0.459 129 L N 1.016 122.240 121.223 0.003 0.000 2.042 129 L HA -0.136 4.204 4.340 0.000 0.000 0.210 129 L C 2.741 179.592 176.870 -0.032 0.000 1.076 129 L CA 1.366 56.191 54.840 -0.025 0.000 0.749 129 L CB -0.437 41.629 42.059 0.012 0.000 0.893 129 L HN 0.271 nan 8.230 nan 0.000 0.432 130 R N 0.246 120.731 120.500 -0.025 0.000 2.073 130 R HA -0.177 4.163 4.340 0.000 0.000 0.234 130 R C 2.342 178.598 176.300 -0.073 0.000 1.134 130 R CA 1.581 57.657 56.100 -0.040 0.000 0.952 130 R CB -0.166 30.115 30.300 -0.033 0.000 0.850 130 R HN 0.265 nan 8.270 nan 0.000 0.433 131 M N 0.473 120.027 119.600 -0.076 0.000 2.159 131 M HA -0.176 4.304 4.480 0.000 0.000 0.263 131 M C 2.216 178.409 176.300 -0.178 0.000 1.063 131 M CA 1.531 56.761 55.300 -0.116 0.000 1.110 131 M CB -0.178 32.375 32.600 -0.079 0.000 1.374 131 M HN 0.200 nan 8.290 nan 0.000 0.411 132 L N -0.369 120.782 121.223 -0.121 0.000 2.017 132 L HA -0.245 4.095 4.340 0.000 0.000 0.208 132 L C 2.629 179.429 176.870 -0.117 0.000 1.073 132 L CA 1.501 56.300 54.840 -0.068 0.000 0.745 132 L CB -0.692 41.346 42.059 -0.036 0.000 0.894 132 L HN 0.352 nan 8.230 nan 0.000 0.432 133 Q N 0.078 119.829 119.800 -0.081 0.000 2.226 133 Q HA -0.238 4.103 4.340 0.000 0.000 0.204 133 Q C 1.997 177.914 176.000 -0.138 0.000 0.975 133 Q CA 1.474 57.239 55.803 -0.064 0.000 0.866 133 Q CB 0.051 28.768 28.738 -0.035 0.000 0.915 133 Q HN 0.491 nan 8.270 nan 0.000 0.440 134 Q N -0.228 119.449 119.800 -0.204 0.000 2.403 134 Q HA 0.054 4.394 4.340 0.000 0.000 0.203 134 Q C -0.453 175.297 176.000 -0.417 0.000 0.932 134 Q CA 0.205 55.866 55.803 -0.237 0.000 0.945 134 Q CB 0.474 29.099 28.738 -0.188 0.000 1.045 134 Q HN 0.241 nan 8.270 nan 0.000 0.511 135 K N 0.348 120.319 120.400 -0.715 0.000 3.117 135 K HA -0.202 4.118 4.320 0.000 0.000 0.269 135 K C -0.658 175.084 176.600 -1.430 0.000 1.098 135 K CA 0.509 55.878 56.287 -1.531 0.000 0.785 135 K CB -1.232 30.752 32.500 -0.861 0.000 1.242 135 K HN 0.252 nan 8.250 nan 0.000 0.491 136 R N 0.326 120.316 120.500 -0.850 0.000 3.570 136 R HA 0.082 4.422 4.340 0.000 0.000 0.233 136 R C 0.768 176.906 176.300 -0.270 0.000 1.492 136 R CA -0.288 55.538 56.100 -0.456 0.000 1.504 136 R CB -0.204 29.947 30.300 -0.249 0.000 1.314 136 R HN 0.297 nan 8.270 nan 0.000 0.687 137 W N 0.755 122.057 121.300 0.002 0.000 2.317 137 W HA -0.237 4.423 4.660 0.000 0.000 0.318 137 W C 1.458 177.991 176.519 0.023 0.000 1.227 137 W CA 0.397 57.753 57.345 0.018 0.000 1.269 137 W CB -0.084 29.396 29.460 0.033 0.000 1.155 137 W HN 0.352 nan 8.180 nan 0.000 0.484 138 D N 0.292 120.831 120.400 0.231 0.000 2.117 138 D HA -0.155 4.485 4.640 0.000 0.000 0.197 138 D C 1.792 178.145 176.300 0.090 0.000 0.987 138 D CA 1.566 55.652 54.000 0.143 0.000 0.829 138 D CB -0.540 40.320 40.800 0.100 0.000 0.961 138 D HN 0.384 nan 8.370 nan 0.000 0.460 139 E N 0.886 121.115 120.200 0.049 0.000 2.077 139 E HA -0.109 4.241 4.350 0.000 0.000 0.193 139 E C 2.147 178.767 176.600 0.033 0.000 0.989 139 E CA 0.946 57.359 56.400 0.020 0.000 0.800 139 E CB -0.046 29.644 29.700 -0.017 0.000 0.746 139 E HN 0.177 nan 8.360 nan 0.000 0.452 140 A N 1.604 124.452 122.820 0.047 0.000 1.902 140 A HA -0.125 4.195 4.320 0.000 0.000 0.217 140 A C 2.415 180.052 177.584 0.089 0.000 1.181 140 A CA 1.678 53.743 52.037 0.047 0.000 0.623 140 A CB -0.672 18.352 19.000 0.040 0.000 0.818 140 A HN 0.293 nan 8.150 nan 0.000 0.443 141 A N -0.578 122.321 122.820 0.132 0.000 1.902 141 A HA -0.026 4.294 4.320 0.000 0.000 0.217 141 A C 2.241 179.879 177.584 0.091 0.000 1.181 141 A CA 1.860 53.987 52.037 0.150 0.000 0.623 141 A CB -0.960 18.135 19.000 0.159 0.000 0.818 141 A HN 0.397 nan 8.150 nan 0.000 0.443 142 V N 1.080 121.027 119.914 0.056 0.000 2.343 142 V HA -0.259 3.861 4.120 0.000 0.000 0.247 142 V C 2.501 178.601 176.094 0.009 0.000 1.051 142 V CA 2.135 64.441 62.300 0.011 0.000 1.036 142 V CB -0.918 30.910 31.823 0.007 0.000 0.654 142 V HN 0.748 nan 8.190 nan 0.000 0.451 143 N N 0.188 118.913 118.700 0.041 0.000 2.142 143 N HA -0.123 4.617 4.740 0.000 0.000 0.186 143 N C 1.893 177.481 175.510 0.131 0.000 1.023 143 N CA 1.325 54.409 53.050 0.057 0.000 0.852 143 N CB -0.053 38.466 38.487 0.053 0.000 0.998 143 N HN 0.424 nan 8.380 nan 0.000 0.424 144 L N 0.834 122.177 121.223 0.200 0.000 2.131 144 L HA -0.114 4.227 4.340 0.000 0.000 0.210 144 L C 2.458 179.558 176.870 0.384 0.000 1.092 144 L CA 1.161 56.242 54.840 0.401 0.000 0.759 144 L CB -0.337 41.976 42.059 0.424 0.000 0.903 144 L HN 0.175 nan 8.230 nan 0.000 0.435 145 A N -0.550 122.306 122.820 0.061 0.000 2.168 145 A HA -0.080 4.240 4.320 0.000 0.000 0.215 145 A C 1.269 178.694 177.584 -0.265 0.000 1.152 145 A CA 0.640 52.450 52.037 -0.377 0.000 0.716 145 A CB -0.232 18.292 19.000 -0.794 0.000 0.794 145 A HN 0.262 nan 8.150 nan 0.000 0.465 146 K N 1.790 122.164 120.400 -0.044 0.000 2.518 146 K HA 0.253 4.573 4.320 0.000 0.000 0.244 146 K C -0.607 176.035 176.600 0.069 0.000 1.232 146 K CA 0.187 56.466 56.287 -0.013 0.000 1.189 146 K CB -0.095 32.393 32.500 -0.020 0.000 1.737 146 K HN 0.493 nan 8.250 nan 0.000 0.333 147 S N -1.108 114.690 115.700 0.162 0.000 2.570 147 S HA 0.290 4.760 4.470 0.000 0.000 0.270 147 S C 0.504 175.271 174.600 0.278 0.000 1.149 147 S CA -1.162 57.179 58.200 0.236 0.000 0.837 147 S CB 2.012 65.514 63.200 0.503 0.000 1.124 147 S HN 0.480 nan 8.310 nan 0.000 0.465 148 R N -0.184 120.460 120.500 0.240 0.000 2.096 148 R HA -0.095 4.246 4.340 0.000 0.000 0.235 148 R C 1.856 178.348 176.300 0.320 0.000 1.127 148 R CA 1.911 58.145 56.100 0.224 0.000 0.968 148 R CB -0.472 29.932 30.300 0.174 0.000 0.861 148 R HN 0.783 nan 8.270 nan 0.000 0.440 149 W N 0.684 122.121 121.300 0.228 0.000 2.301 149 W HA -0.332 4.328 4.660 0.000 0.000 0.325 149 W C 1.856 178.507 176.519 0.220 0.000 1.250 149 W CA 2.045 59.532 57.345 0.236 0.000 1.261 149 W CB -1.116 28.546 29.460 0.336 0.000 1.157 149 W HN 0.205 nan 8.180 nan 0.000 0.473 150 Y N 1.451 121.757 120.300 0.011 0.000 2.181 150 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 150 Y C 2.260 178.073 175.900 -0.146 0.000 1.146 150 Y CA 2.713 60.637 58.100 -0.293 0.000 1.164 150 Y CB -0.922 37.463 38.460 -0.125 0.000 0.982 150 Y HN 0.022 nan 8.280 nan 0.000 0.515 151 N N -0.461 118.356 118.700 0.195 0.000 2.223 151 N HA -0.186 4.554 4.740 0.000 0.000 0.185 151 N C 1.681 177.187 175.510 -0.006 0.000 1.016 151 N CA 1.393 54.505 53.050 0.103 0.000 0.863 151 N CB -0.087 38.483 38.487 0.138 0.000 0.983 151 N HN 0.389 nan 8.380 nan 0.000 0.429 152 Q N -0.567 119.240 119.800 0.011 0.000 2.163 152 Q HA 0.043 4.383 4.340 0.000 0.000 0.198 152 Q C 0.418 176.383 176.000 -0.058 0.000 0.954 152 Q CA 1.113 56.920 55.803 0.007 0.000 0.851 152 Q CB 0.165 28.950 28.738 0.078 0.000 0.928 152 Q HN 0.453 nan 8.270 nan 0.000 0.459 153 T N -2.058 112.404 114.554 -0.153 0.000 3.542 153 T HA 0.268 4.618 4.350 0.000 0.000 0.276 153 T C -2.234 172.220 174.700 -0.410 0.000 1.412 153 T CA -1.441 60.540 62.100 -0.197 0.000 1.664 153 T CB 1.367 70.178 68.868 -0.094 0.000 0.863 153 T HN -0.082 nan 8.240 nan 0.000 0.661 154 P HA -0.098 nan 4.420 nan 0.000 0.217 154 P C 1.077 178.041 177.300 -0.560 0.000 1.150 154 P CA 1.059 63.687 63.100 -0.785 0.000 0.832 154 P CB 0.248 31.530 31.700 -0.696 0.000 0.787 155 N N 0.010 118.511 118.700 -0.332 0.000 2.142 155 N HA -0.132 4.608 4.740 0.000 0.000 0.186 155 N C 2.066 177.445 175.510 -0.219 0.000 1.023 155 N CA 0.946 53.856 53.050 -0.234 0.000 0.852 155 N CB -0.831 37.561 38.487 -0.159 0.000 0.998 155 N HN 0.212 nan 8.380 nan 0.000 0.424 156 R N 0.823 121.204 120.500 -0.198 0.000 2.066 156 R HA 0.033 4.373 4.340 0.000 0.000 0.232 156 R C 1.989 178.199 176.300 -0.150 0.000 1.131 156 R CA 1.267 57.300 56.100 -0.112 0.000 0.955 156 R CB -0.217 30.072 30.300 -0.019 0.000 0.851 156 R HN 0.153 nan 8.270 nan 0.000 0.432 157 A N 1.423 123.993 122.820 -0.416 0.000 1.908 157 A HA -0.197 4.123 4.320 0.000 0.000 0.218 157 A C 2.013 179.434 177.584 -0.272 0.000 1.181 157 A CA 1.739 53.343 52.037 -0.721 0.000 0.627 157 A CB -0.374 17.821 19.000 -1.341 0.000 0.818 157 A HN 0.365 nan 8.150 nan 0.000 0.445 158 K N -0.711 119.551 120.400 -0.230 0.000 2.097 158 K HA -0.118 4.202 4.320 0.000 0.000 0.206 158 K C 2.305 178.892 176.600 -0.021 0.000 1.049 158 K CA 1.415 57.677 56.287 -0.041 0.000 0.933 158 K CB -0.163 32.291 32.500 -0.078 0.000 0.717 158 K HN 0.428 nan 8.250 nan 0.000 0.442 159 R N 0.257 120.704 120.500 -0.087 0.000 2.075 159 R HA -0.068 4.272 4.340 0.000 0.000 0.232 159 R C 2.301 178.645 176.300 0.074 0.000 1.126 159 R CA 1.102 57.122 56.100 -0.134 0.000 0.963 159 R CB -0.378 29.658 30.300 -0.440 0.000 0.858 159 R HN 0.004 nan 8.270 nan 0.000 0.435 160 V N 1.548 121.568 119.914 0.176 0.000 2.307 160 V HA -0.222 3.898 4.120 0.000 0.000 0.245 160 V C 2.288 178.517 176.094 0.226 0.000 1.045 160 V CA 1.656 64.098 62.300 0.238 0.000 1.024 160 V CB -0.355 31.732 31.823 0.440 0.000 0.651 160 V HN 0.268 nan 8.190 nan 0.000 0.449 161 I N -0.066 120.706 120.570 0.337 0.000 2.286 161 I HA -0.243 3.928 4.170 0.000 0.000 0.248 161 I C 2.502 178.769 176.117 0.250 0.000 1.115 161 I CA 1.789 63.329 61.300 0.399 0.000 1.392 161 I CB -0.595 37.601 38.000 0.326 0.000 1.065 161 I HN 0.313 nan 8.210 nan 0.000 0.418 162 T N -0.032 114.604 114.554 0.137 0.000 2.833 162 T HA -0.142 4.208 4.350 0.000 0.000 0.269 162 T C 1.871 176.582 174.700 0.018 0.000 1.054 162 T CA 1.844 63.987 62.100 0.071 0.000 1.135 162 T CB -0.230 68.656 68.868 0.030 0.000 0.869 162 T HN 0.383 nan 8.240 nan 0.000 0.466 163 T N 1.466 116.014 114.554 -0.010 0.000 2.821 163 T HA 0.008 4.358 4.350 0.000 0.000 0.267 163 T C 1.504 176.053 174.700 -0.251 0.000 1.046 163 T CA 0.851 62.849 62.100 -0.169 0.000 1.139 163 T CB -0.381 68.362 68.868 -0.209 0.000 0.871 163 T HN 0.271 nan 8.240 nan 0.000 0.454 164 F N 1.318 121.207 119.950 -0.101 0.000 2.186 164 F HA 0.136 4.663 4.527 0.000 0.000 0.299 164 F C 2.537 178.200 175.800 -0.230 0.000 1.090 164 F CA 0.500 58.408 58.000 -0.152 0.000 1.307 164 F CB -0.380 38.645 39.000 0.042 0.000 1.019 164 F HN -0.026 nan 8.300 nan 0.000 0.489 165 R N -0.075 120.493 120.500 0.114 0.000 2.075 165 R HA -0.140 4.200 4.340 0.000 0.000 0.232 165 R C 2.107 178.333 176.300 -0.124 0.000 1.126 165 R CA 2.071 58.214 56.100 0.072 0.000 0.963 165 R CB -0.364 30.004 30.300 0.113 0.000 0.858 165 R HN 0.403 nan 8.270 nan 0.000 0.435 166 T N -4.560 109.893 114.554 -0.169 0.000 3.037 166 T HA 0.197 4.547 4.350 0.000 0.000 0.252 166 T C 1.309 175.817 174.700 -0.320 0.000 1.073 166 T CA 0.539 62.518 62.100 -0.201 0.000 1.091 166 T CB 0.684 69.484 68.868 -0.114 0.000 0.935 166 T HN 0.389 nan 8.240 nan 0.000 0.488 167 G N 1.783 110.331 108.800 -0.420 0.000 2.153 167 G HA2 -0.225 3.735 3.960 0.000 0.000 0.252 167 G HA3 -0.225 3.735 3.960 0.000 0.000 0.252 167 G C 0.248 174.900 174.900 -0.413 0.000 0.994 167 G CA 0.788 45.608 45.100 -0.467 0.000 0.698 167 G HN 1.254 nan 8.290 nan 0.000 0.521 168 T N -4.334 110.007 114.554 -0.354 0.000 2.926 168 T HA 0.577 4.927 4.350 0.000 0.000 0.289 168 T C 0.404 174.925 174.700 -0.300 0.000 1.054 168 T CA -0.513 61.408 62.100 -0.297 0.000 1.015 168 T CB 1.393 70.198 68.868 -0.106 0.000 1.167 168 T HN 0.306 nan 8.240 nan 0.000 0.526 169 W N 0.248 121.545 121.300 -0.005 0.000 3.400 169 W HA 0.276 4.936 4.660 0.000 0.000 0.347 169 W C 1.551 178.129 176.519 0.099 0.000 1.218 169 W CA -0.605 56.772 57.345 0.054 0.000 1.837 169 W CB -0.048 29.425 29.460 0.022 0.000 1.067 169 W HN 0.798 nan 8.180 nan 0.000 0.701 170 D N 0.986 121.512 120.400 0.209 0.000 2.149 170 D HA -0.227 4.413 4.640 0.000 0.000 0.194 170 D C 2.154 178.519 176.300 0.109 0.000 1.001 170 D CA 1.804 55.883 54.000 0.132 0.000 0.849 170 D CB 0.017 40.852 40.800 0.057 0.000 0.939 170 D HN 0.246 nan 8.370 nan 0.000 0.449 171 A N -0.655 122.225 122.820 0.100 0.000 2.172 171 A HA -0.136 4.184 4.320 0.000 0.000 0.216 171 A C 1.159 178.605 177.584 -0.231 0.000 1.154 171 A CA 0.782 52.770 52.037 -0.082 0.000 0.701 171 A CB -0.414 18.485 19.000 -0.167 0.000 0.789 171 A HN 0.314 nan 8.150 nan 0.000 0.465 172 Y N -0.495 119.866 120.300 0.103 0.000 2.481 172 Y HA 0.208 4.758 4.550 0.000 0.000 0.247 172 Y C 0.238 176.159 175.900 0.034 0.000 1.151 172 Y CA -0.436 57.708 58.100 0.073 0.000 1.238 172 Y CB 0.600 39.124 38.460 0.108 0.000 1.179 172 Y HN -0.067 nan 8.280 nan 0.000 0.524 173 K N 1.510 121.996 120.400 0.143 0.000 2.276 173 K HA 0.175 4.495 4.320 0.000 0.000 0.283 173 K C 0.178 176.801 176.600 0.038 0.000 1.044 173 K CA 0.025 56.362 56.287 0.083 0.000 0.944 173 K CB 0.562 33.110 32.500 0.079 0.000 1.012 173 K HN 0.281 nan 8.250 nan 0.000 0.472 174 N N 0.402 119.117 118.700 0.025 0.000 3.003 174 N HA -0.177 4.563 4.740 0.000 0.000 0.237 174 N C -0.462 175.051 175.510 0.004 0.000 0.969 174 N CA 0.708 53.763 53.050 0.008 0.000 0.941 174 N CB -1.351 37.137 38.487 0.001 0.000 1.098 174 N HN 0.429 nan 8.380 nan 0.000 0.563 175 L N 0.000 121.235 121.223 0.020 0.000 2.949 175 L HA 0.000 4.340 4.340 0.000 0.000 0.249 175 L CA 0.000 54.853 54.840 0.022 0.000 0.813 175 L CB 0.000 42.074 42.059 0.026 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502