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 2f16_1_O DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSISLT SFSPSGTKGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKRY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGFLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGDIELA IIGDGPRFRK LTSQEINDRL EAL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.310 176.300 0.017 0.000 1.140 4 M CA 0.000 55.309 55.300 0.015 0.000 0.988 4 M CB 0.000 32.607 32.600 0.012 0.000 1.302 5 T N 2.818 117.385 114.554 0.021 0.000 0.587 5 T HA -0.136 4.214 4.350 -0.000 0.000 0.768 5 T C -0.779 173.943 174.700 0.037 0.000 0.992 5 T CA 1.093 63.206 62.100 0.022 0.000 4.050 5 T CB -0.995 67.880 68.868 0.011 0.000 2.287 5 T HN 0.706 nan 8.240 nan 0.000 0.395 6 D N 2.636 123.070 120.400 0.056 0.000 2.479 6 D HA -0.028 4.612 4.640 -0.000 0.000 0.257 6 D C 1.219 177.565 176.300 0.075 0.000 1.230 6 D CA 0.229 54.291 54.000 0.103 0.000 0.912 6 D CB 0.436 41.292 40.800 0.094 0.000 1.130 6 D HN 0.518 nan 8.370 nan 0.000 0.515 7 R N 3.405 123.931 120.500 0.042 0.000 2.427 7 R HA 0.029 4.369 4.340 -0.000 0.000 0.262 7 R C -0.055 176.181 176.300 -0.107 0.000 0.943 7 R CA -0.238 55.828 56.100 -0.057 0.000 1.081 7 R CB 0.293 30.517 30.300 -0.125 0.000 1.166 7 R HN 0.435 nan 8.270 nan 0.000 0.534 8 Y N 2.034 122.330 120.300 -0.006 0.000 2.736 8 Y HA 0.087 4.637 4.550 -0.000 0.000 0.339 8 Y C 0.505 176.401 175.900 -0.007 0.000 1.301 8 Y CA -0.558 57.537 58.100 -0.007 0.000 1.676 8 Y CB 0.251 38.704 38.460 -0.011 0.000 1.725 8 Y HN -0.017 nan 8.280 nan 0.000 0.466 9 S N 1.424 117.178 115.700 0.090 0.000 2.554 9 S HA 0.774 5.244 4.470 -0.000 0.000 0.278 9 S C 0.229 174.861 174.600 0.053 0.000 1.242 9 S CA -0.346 57.891 58.200 0.061 0.000 1.051 9 S CB 1.869 65.088 63.200 0.031 0.000 0.986 9 S HN 0.430 nan 8.310 nan 0.000 0.502 10 I N -0.264 120.113 120.570 -0.322 0.000 1.388 10 I HA -0.033 4.137 4.170 -0.000 0.000 0.309 10 I C -0.573 175.201 176.117 -0.571 0.000 2.422 10 I CA -0.086 60.892 61.300 -0.538 0.000 2.295 10 I CB -1.267 36.197 38.000 -0.893 0.000 2.226 10 I HN 0.700 nan 8.210 nan 0.000 0.633 11 S N 1.090 116.811 115.700 0.035 0.000 2.533 11 S HA 0.691 5.161 4.470 -0.000 0.000 0.271 11 S C 0.071 174.678 174.600 0.012 0.000 1.143 11 S CA -0.509 57.699 58.200 0.014 0.000 0.891 11 S CB 2.508 65.707 63.200 -0.002 0.000 1.105 11 S HN 0.387 nan 8.310 nan 0.000 0.468 12 L N 1.198 122.415 121.223 -0.010 0.000 2.616 12 L HA 0.196 4.536 4.340 -0.000 0.000 0.229 12 L C 0.979 177.820 176.870 -0.049 0.000 1.110 12 L CA 0.442 55.272 54.840 -0.017 0.000 0.884 12 L CB 0.133 42.169 42.059 -0.038 0.000 1.115 12 L HN 0.580 nan 8.230 nan 0.000 0.481 13 T N -1.550 112.959 114.554 -0.076 0.000 2.121 13 T HA 0.403 4.753 4.350 -0.000 0.000 0.197 13 T C 0.494 175.093 174.700 -0.168 0.000 0.822 13 T CA 0.493 62.514 62.100 -0.133 0.000 1.195 13 T CB 0.742 69.521 68.868 -0.149 0.000 3.009 13 T HN 0.385 nan 8.240 nan 0.000 0.449 14 S N 0.172 116.049 115.700 0.296 0.000 3.245 14 S HA -0.194 4.276 4.470 -0.000 0.000 0.631 14 S C -0.818 173.852 174.600 0.117 0.000 2.821 14 S CA 0.127 58.411 58.200 0.140 0.000 3.266 14 S CB -1.583 61.695 63.200 0.130 0.000 0.314 14 S HN 0.548 nan 8.310 nan 0.000 1.621 15 F N 1.410 121.353 119.950 -0.011 0.000 2.588 15 F HA 0.633 5.160 4.527 -0.000 0.000 0.314 15 F C 0.521 176.316 175.800 -0.009 0.000 1.134 15 F CA 0.110 58.103 58.000 -0.012 0.000 0.961 15 F CB 2.365 41.362 39.000 -0.004 0.000 1.239 15 F HN 0.966 nan 8.300 nan 0.000 0.448 16 S N 1.967 117.767 115.700 0.166 0.000 2.672 16 S HA 0.509 4.979 4.470 -0.000 0.000 0.276 16 S C -2.183 172.482 174.600 0.108 0.000 1.207 16 S CA -1.303 56.957 58.200 0.100 0.000 1.002 16 S CB 1.777 65.011 63.200 0.057 0.000 0.998 16 S HN 0.369 nan 8.310 nan 0.000 0.542 17 P HA -0.146 nan 4.420 nan 0.000 0.217 17 P C 1.595 178.924 177.300 0.049 0.000 1.148 17 P CA 1.695 64.827 63.100 0.053 0.000 0.834 17 P CB -0.160 31.565 31.700 0.041 0.000 0.783 18 S N -2.651 113.082 115.700 0.056 0.000 2.481 18 S HA 0.139 4.609 4.470 -0.000 0.000 0.231 18 S C 1.804 176.442 174.600 0.064 0.000 0.996 18 S CA 1.021 59.251 58.200 0.051 0.000 0.942 18 S CB -0.940 62.290 63.200 0.049 0.000 0.768 18 S HN 0.329 nan 8.310 nan 0.000 0.520 19 G N 1.586 110.447 108.800 0.102 0.000 3.922 19 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.208 19 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.208 19 G C 0.991 176.021 174.900 0.217 0.000 1.491 19 G CA 0.540 45.733 45.100 0.156 0.000 1.017 19 G HN 1.412 nan 8.290 nan 0.000 0.603 20 T N 1.010 115.535 114.554 -0.048 0.000 3.120 20 T HA -0.148 4.202 4.350 -0.000 0.000 0.275 20 T C 1.540 176.224 174.700 -0.026 0.000 1.237 20 T CA 2.215 64.303 62.100 -0.020 0.000 2.854 20 T CB -1.011 67.863 68.868 0.010 0.000 0.685 20 T HN 1.073 nan 8.240 nan 0.000 0.481 21 K N 0.115 120.542 120.400 0.046 0.000 3.206 21 K HA -0.367 3.953 4.320 -0.000 0.000 0.193 21 K C 2.377 178.999 176.600 0.038 0.000 0.835 21 K CA 2.200 58.509 56.287 0.036 0.000 0.815 21 K CB -1.894 30.624 32.500 0.029 0.000 1.707 21 K HN 0.608 nan 8.250 nan 0.000 0.581 22 G N 0.877 109.468 108.800 -0.349 0.000 2.816 22 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.229 22 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.229 22 G C 1.289 175.576 174.900 -1.021 0.000 1.158 22 G CA 1.744 46.410 45.100 -0.724 0.000 0.761 22 G HN 0.346 nan 8.290 nan 0.000 0.636 23 Q N 0.090 119.565 119.800 -0.543 0.000 2.135 23 Q HA -0.011 4.329 4.340 -0.000 0.000 0.204 23 Q C 2.820 178.712 176.000 -0.180 0.000 0.981 23 Q CA 1.083 56.703 55.803 -0.305 0.000 0.856 23 Q CB -0.256 28.392 28.738 -0.150 0.000 0.902 23 Q HN 0.707 nan 8.270 nan 0.000 0.425 24 I N 0.616 121.081 120.570 -0.175 0.000 2.353 24 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 24 I C 1.592 177.690 176.117 -0.033 0.000 1.119 24 I CA 0.766 62.026 61.300 -0.066 0.000 1.417 24 I CB -0.182 37.785 38.000 -0.055 0.000 1.078 24 I HN 0.027 nan 8.210 nan 0.000 0.421 25 D N 0.469 120.803 120.400 -0.111 0.000 2.097 25 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 25 D C 2.148 178.547 176.300 0.165 0.000 0.989 25 D CA 1.575 55.574 54.000 -0.002 0.000 0.827 25 D CB -0.341 40.427 40.800 -0.052 0.000 0.966 25 D HN 0.256 nan 8.370 nan 0.000 0.456 26 Y N 1.154 121.466 120.300 0.020 0.000 2.224 26 Y HA -0.021 4.529 4.550 -0.000 0.000 0.289 26 Y C 2.489 178.405 175.900 0.027 0.000 1.146 26 Y CA 0.249 58.361 58.100 0.019 0.000 1.182 26 Y CB -1.331 37.134 38.460 0.008 0.000 0.983 26 Y HN -0.085 nan 8.280 nan 0.000 0.524 27 A N 0.173 123.101 122.820 0.180 0.000 1.902 27 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 27 A C 2.402 180.061 177.584 0.125 0.000 1.181 27 A CA 1.454 53.570 52.037 0.130 0.000 0.623 27 A CB -1.150 17.910 19.000 0.102 0.000 0.818 27 A HN 0.448 nan 8.150 nan 0.000 0.443 28 L N -0.697 120.598 121.223 0.120 0.000 2.131 28 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 28 L C 2.735 179.666 176.870 0.102 0.000 1.092 28 L CA 1.643 56.550 54.840 0.111 0.000 0.759 28 L CB -0.583 41.540 42.059 0.106 0.000 0.903 28 L HN 0.362 nan 8.230 nan 0.000 0.435 29 T N -0.386 114.237 114.554 0.115 0.000 2.746 29 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 29 T C 1.986 176.727 174.700 0.068 0.000 1.039 29 T CA 1.251 63.404 62.100 0.088 0.000 1.142 29 T CB -0.188 68.735 68.868 0.091 0.000 0.866 29 T HN 0.456 nan 8.240 nan 0.000 0.444 30 A N 1.031 123.899 122.820 0.082 0.000 1.933 30 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 30 A C 2.548 180.174 177.584 0.070 0.000 1.175 30 A CA 1.275 53.355 52.037 0.070 0.000 0.628 30 A CB -0.923 18.128 19.000 0.084 0.000 0.814 30 A HN 0.373 nan 8.150 nan 0.000 0.444 31 V N 0.322 120.286 119.914 0.083 0.000 2.407 31 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 31 V C 2.467 178.586 176.094 0.042 0.000 1.055 31 V CA 1.995 64.341 62.300 0.076 0.000 1.049 31 V CB -0.624 31.255 31.823 0.094 0.000 0.662 31 V HN 0.415 nan 8.190 nan 0.000 0.455 32 K N 0.145 120.570 120.400 0.041 0.000 2.147 32 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 32 K C 2.196 178.800 176.600 0.006 0.000 1.049 32 K CA 1.180 57.480 56.287 0.022 0.000 0.936 32 K CB -0.237 32.280 32.500 0.028 0.000 0.722 32 K HN 0.522 nan 8.250 nan 0.000 0.446 33 Q N -0.234 119.574 119.800 0.012 0.000 2.369 33 Q HA 0.005 4.345 4.340 -0.000 0.000 0.206 33 Q C 1.149 177.144 176.000 -0.009 0.000 0.963 33 Q CA 0.380 56.185 55.803 0.003 0.000 0.894 33 Q CB -0.502 28.242 28.738 0.010 0.000 0.965 33 Q HN 0.183 nan 8.270 nan 0.000 0.475 34 G N 0.985 109.778 108.800 -0.011 0.000 2.664 34 G HA2 0.224 4.184 3.960 -0.000 0.000 0.242 34 G HA3 0.224 4.184 3.960 -0.000 0.000 0.242 34 G C -0.057 174.797 174.900 -0.078 0.000 1.225 34 G CA -0.529 44.545 45.100 -0.044 0.000 0.849 34 G HN 0.048 nan 8.290 nan 0.000 0.581 35 V N 0.952 120.798 119.914 -0.114 0.000 2.655 35 V HA 0.055 4.175 4.120 -0.000 0.000 0.300 35 V C 1.203 177.214 176.094 -0.138 0.000 1.044 35 V CA -0.035 62.196 62.300 -0.114 0.000 1.095 35 V CB 0.849 32.600 31.823 -0.120 0.000 0.952 35 V HN 0.815 nan 8.190 nan 0.000 0.485 36 T N 4.856 119.351 114.554 -0.099 0.000 2.946 36 T HA 0.290 4.640 4.350 -0.000 0.000 0.311 36 T C 0.241 174.876 174.700 -0.110 0.000 1.063 36 T CA 0.099 62.143 62.100 -0.095 0.000 1.139 36 T CB 0.335 69.162 68.868 -0.068 0.000 0.994 36 T HN 1.016 nan 8.240 nan 0.000 0.547 37 S N 2.189 117.820 115.700 -0.115 0.000 2.564 37 S HA 0.821 5.291 4.470 -0.000 0.000 0.274 37 S C -1.116 173.436 174.600 -0.080 0.000 1.124 37 S CA -1.145 56.991 58.200 -0.108 0.000 0.869 37 S CB 1.450 64.550 63.200 -0.167 0.000 1.105 37 S HN 0.687 nan 8.310 nan 0.000 0.472 38 L N -1.589 119.603 121.223 -0.052 0.000 2.502 38 L HA 1.100 5.440 4.340 -0.000 0.000 0.253 38 L C -0.296 176.560 176.870 -0.024 0.000 1.070 38 L CA -0.690 54.118 54.840 -0.053 0.000 0.871 38 L CB 1.156 43.193 42.059 -0.037 0.000 1.487 38 L HN 1.101 nan 8.230 nan 0.000 0.408 39 G N 0.327 109.107 108.800 -0.033 0.000 2.731 39 G HA2 0.754 4.714 3.960 -0.000 0.000 0.298 39 G HA3 0.754 4.714 3.960 -0.000 0.000 0.298 39 G C -1.673 173.235 174.900 0.014 0.000 1.424 39 G CA -0.551 44.554 45.100 0.008 0.000 1.029 39 G HN 0.671 nan 8.290 nan 0.000 0.518 40 I N 0.918 121.520 120.570 0.054 0.000 2.499 40 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 40 I C -0.240 175.955 176.117 0.129 0.000 1.048 40 I CA -0.850 60.511 61.300 0.102 0.000 1.062 40 I CB 2.707 40.786 38.000 0.132 0.000 1.238 40 I HN 0.357 nan 8.210 nan 0.000 0.426 41 K N 5.174 125.690 120.400 0.194 0.000 2.234 41 K HA 0.779 5.099 4.320 -0.000 0.000 0.277 41 K C -0.454 176.301 176.600 0.259 0.000 1.038 41 K CA -0.220 56.182 56.287 0.192 0.000 0.888 41 K CB 1.365 33.978 32.500 0.189 0.000 1.091 41 K HN 0.782 nan 8.250 nan 0.000 0.467 42 A N 2.036 124.893 122.820 0.061 0.000 2.420 42 A HA 0.269 4.589 4.320 -0.000 0.000 0.291 42 A C 1.072 178.634 177.584 -0.036 0.000 1.228 42 A CA -0.052 51.979 52.037 -0.010 0.000 0.933 42 A CB 0.322 19.263 19.000 -0.098 0.000 1.428 42 A HN 0.866 nan 8.150 nan 0.000 0.493 43 T N -1.859 112.656 114.554 -0.065 0.000 3.043 43 T HA -0.049 4.301 4.350 -0.000 0.000 0.263 43 T C 0.552 175.233 174.700 -0.032 0.000 1.094 43 T CA 1.216 63.309 62.100 -0.013 0.000 1.127 43 T CB -0.329 68.526 68.868 -0.020 0.000 0.905 43 T HN 0.736 nan 8.240 nan 0.000 0.490 44 N N 0.792 119.374 118.700 -0.197 0.000 2.451 44 N HA 0.436 5.176 4.740 -0.000 0.000 0.271 44 N C 0.283 175.265 175.510 -0.880 0.000 1.410 44 N CA -0.098 52.786 53.050 -0.277 0.000 0.884 44 N CB 0.918 39.358 38.487 -0.079 0.000 1.332 44 N HN 0.604 nan 8.380 nan 0.000 0.498 45 G N -0.729 107.299 108.800 -1.287 0.000 2.322 45 G HA2 0.425 4.385 3.960 -0.000 0.000 0.295 45 G HA3 0.425 4.385 3.960 -0.000 0.000 0.295 45 G C -2.286 172.271 174.900 -0.571 0.000 1.369 45 G CA -0.480 43.894 45.100 -1.209 0.000 0.821 45 G HN 0.062 nan 8.290 nan 0.000 0.536 46 V N -0.811 118.956 119.914 -0.245 0.000 2.971 46 V HA 0.834 4.954 4.120 -0.000 0.000 0.309 46 V C -0.742 175.347 176.094 -0.008 0.000 1.130 46 V CA -0.860 61.422 62.300 -0.030 0.000 0.964 46 V CB 1.748 33.638 31.823 0.112 0.000 1.029 46 V HN 1.409 nan 8.190 nan 0.000 0.427 47 V N 5.570 125.495 119.914 0.018 0.000 2.638 47 V HA 0.749 4.869 4.120 -0.000 0.000 0.306 47 V C -0.966 175.149 176.094 0.035 0.000 1.052 47 V CA -0.462 61.845 62.300 0.011 0.000 0.885 47 V CB 1.737 33.560 31.823 0.000 0.000 0.999 47 V HN 0.831 nan 8.190 nan 0.000 0.424 48 I N 4.549 125.140 120.570 0.035 0.000 2.509 48 I HA 1.044 5.214 4.170 -0.000 0.000 0.293 48 I C -0.359 175.776 176.117 0.030 0.000 1.020 48 I CA -0.711 60.618 61.300 0.048 0.000 1.088 48 I CB 1.915 39.970 38.000 0.093 0.000 1.267 48 I HN 0.837 nan 8.210 nan 0.000 0.430 49 A N 3.386 126.217 122.820 0.019 0.000 2.594 49 A HA 0.892 5.212 4.320 -0.000 0.000 0.295 49 A C -0.717 176.862 177.584 -0.009 0.000 1.071 49 A CA -0.466 51.576 52.037 0.009 0.000 0.685 49 A CB 2.124 21.132 19.000 0.013 0.000 1.285 49 A HN 0.865 nan 8.150 nan 0.000 0.405 50 T N -0.575 113.970 114.554 -0.016 0.000 2.731 50 T HA 0.541 4.891 4.350 -0.000 0.000 0.300 50 T C -1.668 173.021 174.700 -0.019 0.000 1.283 50 T CA -0.329 61.744 62.100 -0.045 0.000 1.005 50 T CB 1.598 70.400 68.868 -0.110 0.000 1.420 50 T HN 0.816 nan 8.240 nan 0.000 0.503 51 E N 1.385 121.567 120.200 -0.029 0.000 2.166 51 E HA 0.340 4.690 4.350 -0.000 0.000 0.275 51 E C -0.725 175.866 176.600 -0.015 0.000 0.941 51 E CA -0.596 55.805 56.400 0.002 0.000 0.784 51 E CB 0.825 30.536 29.700 0.019 0.000 1.115 51 E HN 0.403 nan 8.360 nan 0.000 0.399 52 K N 4.191 124.591 120.400 0.000 0.000 2.111 52 K HA 0.040 4.360 4.320 -0.000 0.000 0.249 52 K C -0.172 176.433 176.600 0.009 0.000 1.157 52 K CA -0.212 56.079 56.287 0.005 0.000 1.048 52 K CB 0.162 32.669 32.500 0.011 0.000 1.498 52 K HN 0.164 nan 8.250 nan 0.000 0.344 53 K N 2.041 122.443 120.400 0.003 0.000 2.146 53 K HA -0.024 4.296 4.320 -0.000 0.000 0.220 53 K C -0.100 176.508 176.600 0.014 0.000 1.227 53 K CA 0.096 56.387 56.287 0.006 0.000 1.185 53 K CB -0.575 31.922 32.500 -0.005 0.000 1.333 53 K HN 0.172 nan 8.250 nan 0.000 0.242 54 S N 1.671 117.381 115.700 0.016 0.000 2.626 54 S HA -0.049 4.421 4.470 -0.000 0.000 0.303 54 S C 0.501 175.111 174.600 0.017 0.000 1.256 54 S CA -0.013 58.198 58.200 0.018 0.000 1.069 54 S CB 0.238 63.447 63.200 0.016 0.000 0.807 54 S HN 0.611 nan 8.310 nan 0.000 0.500 55 S N 3.350 119.062 115.700 0.020 0.000 2.671 55 S HA 0.299 4.769 4.470 -0.000 0.000 0.220 55 S C 0.120 174.729 174.600 0.015 0.000 0.951 55 S CA 0.008 58.218 58.200 0.018 0.000 0.932 55 S CB -0.221 62.992 63.200 0.022 0.000 0.777 55 S HN 0.719 nan 8.310 nan 0.000 0.508 56 S N 0.739 116.447 115.700 0.014 0.000 2.715 56 S HA 0.210 4.680 4.470 -0.000 0.000 0.290 56 S C -2.690 171.917 174.600 0.011 0.000 1.008 56 S CA -0.773 57.434 58.200 0.011 0.000 0.850 56 S CB 0.915 64.122 63.200 0.012 0.000 1.059 56 S HN -0.036 nan 8.310 nan 0.000 0.455 57 P HA 0.146 nan 4.420 nan 0.000 0.231 57 P C 1.335 178.640 177.300 0.009 0.000 1.168 57 P CA 0.433 63.539 63.100 0.009 0.000 0.779 57 P CB 0.060 31.764 31.700 0.007 0.000 0.844 58 L N -0.913 120.315 121.223 0.009 0.000 2.395 58 L HA 0.120 4.460 4.340 -0.000 0.000 0.218 58 L C 1.455 178.331 176.870 0.011 0.000 1.130 58 L CA -0.108 54.738 54.840 0.009 0.000 0.826 58 L CB -0.537 41.526 42.059 0.008 0.000 0.941 58 L HN -0.093 nan 8.230 nan 0.000 0.451 59 A N 0.531 123.359 122.820 0.012 0.000 2.351 59 A HA 0.471 4.791 4.320 -0.000 0.000 0.257 59 A C 0.061 177.654 177.584 0.015 0.000 1.087 59 A CA -0.279 51.767 52.037 0.015 0.000 0.798 59 A CB 0.274 19.285 19.000 0.018 0.000 1.033 59 A HN 0.171 nan 8.150 nan 0.000 0.488 60 M N 2.958 122.568 119.600 0.017 0.000 2.055 60 M HA 0.136 4.616 4.480 -0.000 0.000 0.347 60 M C 1.230 177.542 176.300 0.021 0.000 1.123 60 M CA -0.207 55.103 55.300 0.017 0.000 1.035 60 M CB 1.136 33.746 32.600 0.016 0.000 1.484 60 M HN 0.909 nan 8.290 nan 0.000 0.428 61 S N 1.360 117.071 115.700 0.020 0.000 2.440 61 S HA -0.184 4.286 4.470 -0.000 0.000 0.238 61 S C 1.179 175.795 174.600 0.028 0.000 1.010 61 S CA 1.420 59.634 58.200 0.023 0.000 0.972 61 S CB -0.328 62.882 63.200 0.017 0.000 0.774 61 S HN 0.722 nan 8.310 nan 0.000 0.501 62 E N 2.157 122.371 120.200 0.024 0.000 2.072 62 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 62 E C 2.329 178.951 176.600 0.036 0.000 0.985 62 E CA 1.490 57.907 56.400 0.028 0.000 0.801 62 E CB -1.261 28.453 29.700 0.022 0.000 0.750 62 E HN 0.842 nan 8.360 nan 0.000 0.452 63 T N -1.022 113.552 114.554 0.033 0.000 3.118 63 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 63 T C 0.636 175.364 174.700 0.047 0.000 1.166 63 T CA 0.548 62.669 62.100 0.035 0.000 1.073 63 T CB -0.188 68.697 68.868 0.029 0.000 0.884 63 T HN 0.022 nan 8.240 nan 0.000 0.550 64 L N 1.640 122.896 121.223 0.055 0.000 2.401 64 L HA 0.435 4.775 4.340 -0.000 0.000 0.263 64 L C -0.831 176.093 176.870 0.090 0.000 1.004 64 L CA -0.502 54.382 54.840 0.074 0.000 0.881 64 L CB 1.588 43.690 42.059 0.071 0.000 1.219 64 L HN 0.080 nan 8.230 nan 0.000 0.441 65 S N 2.540 118.306 115.700 0.111 0.000 2.457 65 S HA 0.318 4.788 4.470 -0.000 0.000 0.289 65 S C 0.724 175.445 174.600 0.201 0.000 1.163 65 S CA -0.655 57.626 58.200 0.134 0.000 1.078 65 S CB 1.750 65.028 63.200 0.131 0.000 0.987 65 S HN 0.541 nan 8.310 nan 0.000 0.482 66 K N 1.236 121.748 120.400 0.186 0.000 2.323 66 K HA 0.162 4.482 4.320 -0.000 0.000 0.197 66 K C -0.169 176.578 176.600 0.245 0.000 1.043 66 K CA 0.368 56.791 56.287 0.227 0.000 0.997 66 K CB 0.364 32.916 32.500 0.087 0.000 0.807 66 K HN 0.333 nan 8.250 nan 0.000 0.497 67 V N 2.058 122.107 119.914 0.226 0.000 2.383 67 V HA 0.182 4.302 4.120 -0.000 0.000 0.275 67 V C -0.386 175.892 176.094 0.307 0.000 1.036 67 V CA -0.456 62.006 62.300 0.270 0.000 0.889 67 V CB 1.364 33.319 31.823 0.220 0.000 0.985 67 V HN 0.051 nan 8.190 nan 0.000 0.459 68 S N 5.099 120.980 115.700 0.302 0.000 2.536 68 S HA 0.648 5.118 4.470 -0.000 0.000 0.298 68 S C -0.554 173.966 174.600 -0.132 0.000 1.083 68 S CA -0.570 57.697 58.200 0.111 0.000 0.995 68 S CB 1.993 65.222 63.200 0.049 0.000 1.058 68 S HN 0.700 nan 8.310 nan 0.000 0.488 69 L N 3.942 124.899 121.223 -0.443 0.000 2.305 69 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 69 L C -0.029 176.581 176.870 -0.434 0.000 1.085 69 L CA -0.427 53.868 54.840 -0.909 0.000 0.813 69 L CB 0.218 41.636 42.059 -1.068 0.000 1.157 69 L HN 0.763 nan 8.230 nan 0.000 0.436 70 L N 3.361 124.372 121.223 -0.353 0.000 2.362 70 L HA 0.218 4.558 4.340 -0.000 0.000 0.204 70 L C 0.778 177.525 176.870 -0.205 0.000 1.060 70 L CA 0.607 55.323 54.840 -0.207 0.000 0.827 70 L CB 0.058 42.034 42.059 -0.138 0.000 1.027 70 L HN 0.776 nan 8.230 nan 0.000 0.474 71 T N -5.001 109.381 114.554 -0.286 0.000 2.864 71 T HA 0.349 4.699 4.350 -0.000 0.000 0.299 71 T C -2.434 172.019 174.700 -0.412 0.000 1.166 71 T CA -1.614 60.220 62.100 -0.443 0.000 1.007 71 T CB 1.839 70.440 68.868 -0.445 0.000 1.219 71 T HN -0.264 nan 8.240 nan 0.000 0.506 72 P HA 0.067 nan 4.420 nan 0.000 0.229 72 P C 0.024 177.305 177.300 -0.032 0.000 1.150 72 P CA 0.975 63.950 63.100 -0.209 0.000 0.765 72 P CB 0.043 31.634 31.700 -0.183 0.000 0.783 73 D N -1.021 119.349 120.400 -0.049 0.000 2.540 73 D HA 0.234 4.874 4.640 -0.000 0.000 0.229 73 D C 0.134 176.511 176.300 0.127 0.000 1.250 73 D CA 0.012 54.069 54.000 0.095 0.000 0.817 73 D CB 0.794 41.660 40.800 0.110 0.000 1.060 73 D HN 0.193 nan 8.370 nan 0.000 0.508 74 I N 0.288 120.889 120.570 0.050 0.000 2.607 74 I HA 0.545 4.715 4.170 -0.000 0.000 0.290 74 I C 0.309 176.434 176.117 0.012 0.000 1.129 74 I CA -0.758 60.585 61.300 0.071 0.000 1.042 74 I CB 2.483 40.481 38.000 -0.003 0.000 1.242 74 I HN -0.154 nan 8.210 nan 0.000 0.421 75 G N 2.932 111.840 108.800 0.180 0.000 2.574 75 G HA2 0.934 4.894 3.960 -0.000 0.000 0.299 75 G HA3 0.934 4.894 3.960 -0.000 0.000 0.299 75 G C -1.805 173.216 174.900 0.201 0.000 1.298 75 G CA -0.720 44.492 45.100 0.187 0.000 0.952 75 G HN 0.821 nan 8.290 nan 0.000 0.477 76 A N -0.684 122.260 122.820 0.207 0.000 2.469 76 A HA 0.925 5.245 4.320 -0.000 0.000 0.299 76 A C -1.277 176.502 177.584 0.324 0.000 1.098 76 A CA -0.837 51.349 52.037 0.249 0.000 0.737 76 A CB 2.151 21.289 19.000 0.231 0.000 1.312 76 A HN 1.882 nan 8.150 nan 0.000 0.414 77 V N 0.615 120.692 119.914 0.272 0.000 3.178 77 V HA 0.815 4.935 4.120 -0.000 0.000 0.302 77 V C -1.827 174.318 176.094 0.086 0.000 1.262 77 V CA -0.383 62.005 62.300 0.146 0.000 1.030 77 V CB 2.357 34.227 31.823 0.079 0.000 1.074 77 V HN 1.744 nan 8.190 nan 0.000 0.438 78 Y N 1.195 121.299 120.300 -0.328 0.000 2.896 78 Y HA 0.909 5.459 4.550 -0.000 0.000 0.317 78 Y C -0.949 174.838 175.900 -0.187 0.000 1.444 78 Y CA -1.294 56.651 58.100 -0.257 0.000 1.084 78 Y CB 1.465 39.680 38.460 -0.409 0.000 1.382 78 Y HN 0.485 nan 8.280 nan 0.000 0.471 79 S N 0.069 115.525 115.700 -0.406 0.000 2.603 79 S HA 0.739 5.209 4.470 -0.000 0.000 0.274 79 S C -0.252 174.346 174.600 -0.003 0.000 1.168 79 S CA -0.122 57.853 58.200 -0.374 0.000 0.963 79 S CB 1.158 64.247 63.200 -0.186 0.000 1.078 79 S HN 1.789 nan 8.310 nan 0.000 0.477 80 G N 2.634 111.458 108.800 0.040 0.000 2.217 80 G HA2 0.006 3.966 3.960 -0.000 0.000 0.173 80 G HA3 0.006 3.966 3.960 -0.000 0.000 0.173 80 G C -1.330 173.742 174.900 0.287 0.000 1.324 80 G CA -0.901 44.309 45.100 0.184 0.000 1.225 80 G HN 0.604 nan 8.290 nan 0.000 0.494 81 M N 2.711 122.473 119.600 0.269 0.000 2.201 81 M HA 0.391 4.871 4.480 -0.000 0.000 0.345 81 M C 1.733 178.150 176.300 0.195 0.000 1.352 81 M CA 0.502 55.929 55.300 0.212 0.000 1.218 81 M CB 0.974 33.657 32.600 0.139 0.000 1.512 81 M HN 0.854 nan 8.290 nan 0.000 0.447 82 G N 3.786 112.731 108.800 0.241 0.000 2.556 82 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 82 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 82 G C -1.044 173.869 174.900 0.022 0.000 1.156 82 G CA 0.939 46.090 45.100 0.084 0.000 0.766 82 G HN 0.506 nan 8.290 nan 0.000 0.583 83 P HA -0.015 nan 4.420 nan 0.000 0.216 83 P C 1.131 178.460 177.300 0.047 0.000 1.150 83 P CA 1.383 64.507 63.100 0.041 0.000 0.837 83 P CB 0.039 31.763 31.700 0.040 0.000 0.786 84 D N -2.027 118.426 120.400 0.089 0.000 2.117 84 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 84 D C 1.821 178.198 176.300 0.128 0.000 0.987 84 D CA 1.079 55.197 54.000 0.196 0.000 0.829 84 D CB -1.040 39.931 40.800 0.284 0.000 0.961 84 D HN 0.177 nan 8.370 nan 0.000 0.460 85 Y N 1.667 121.859 120.300 -0.181 0.000 2.128 85 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 85 Y C 2.409 178.161 175.900 -0.246 0.000 1.154 85 Y CA 1.819 59.699 58.100 -0.367 0.000 1.149 85 Y CB -0.202 37.640 38.460 -1.029 0.000 0.976 85 Y HN -0.193 nan 8.280 nan 0.000 0.505 86 R N 0.119 120.475 120.500 -0.241 0.000 2.094 86 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 86 R C 2.338 178.503 176.300 -0.225 0.000 1.137 86 R CA 2.589 58.532 56.100 -0.262 0.000 0.943 86 R CB -0.763 29.487 30.300 -0.083 0.000 0.850 86 R HN 0.468 nan 8.270 nan 0.000 0.433 87 V N -1.087 118.765 119.914 -0.105 0.000 2.626 87 V HA -0.119 4.001 4.120 -0.000 0.000 0.252 87 V C 2.032 178.061 176.094 -0.108 0.000 1.067 87 V CA 1.453 63.718 62.300 -0.058 0.000 1.081 87 V CB -0.481 31.369 31.823 0.046 0.000 0.686 87 V HN 0.275 nan 8.190 nan 0.000 0.468 88 L N -0.233 120.875 121.223 -0.192 0.000 2.109 88 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 88 L C 2.672 179.361 176.870 -0.302 0.000 1.086 88 L CA 1.325 55.986 54.840 -0.298 0.000 0.760 88 L CB -0.343 41.482 42.059 -0.390 0.000 0.910 88 L HN 0.266 nan 8.230 nan 0.000 0.437 89 V N -0.415 119.256 119.914 -0.405 0.000 2.427 89 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 89 V C 2.050 178.005 176.094 -0.232 0.000 1.051 89 V CA 1.679 63.753 62.300 -0.376 0.000 1.048 89 V CB -0.498 31.006 31.823 -0.532 0.000 0.666 89 V HN 0.435 nan 8.190 nan 0.000 0.456 90 D N 0.273 120.556 120.400 -0.195 0.000 2.097 90 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 90 D C 2.250 178.485 176.300 -0.108 0.000 0.984 90 D CA 1.244 55.165 54.000 -0.132 0.000 0.826 90 D CB -0.172 40.567 40.800 -0.102 0.000 0.973 90 D HN 0.422 nan 8.370 nan 0.000 0.460 91 K N 0.590 120.926 120.400 -0.107 0.000 2.057 91 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 91 K C 2.351 178.900 176.600 -0.084 0.000 1.049 91 K CA 0.927 57.164 56.287 -0.083 0.000 0.931 91 K CB -0.040 32.411 32.500 -0.083 0.000 0.714 91 K HN -0.070 nan 8.250 nan 0.000 0.440 92 S N 0.955 116.584 115.700 -0.118 0.000 2.368 92 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 92 S C 1.874 176.442 174.600 -0.053 0.000 1.030 92 S CA 1.250 59.389 58.200 -0.102 0.000 0.999 92 S CB -0.147 62.970 63.200 -0.138 0.000 0.844 92 S HN 0.277 nan 8.310 nan 0.000 0.459 93 R N 1.022 121.485 120.500 -0.062 0.000 2.092 93 R HA 0.017 4.357 4.340 -0.000 0.000 0.231 93 R C 2.421 178.745 176.300 0.041 0.000 1.119 93 R CA 1.133 57.227 56.100 -0.011 0.000 0.970 93 R CB -0.135 30.125 30.300 -0.067 0.000 0.864 93 R HN 0.307 nan 8.270 nan 0.000 0.440 94 K N 0.562 120.951 120.400 -0.018 0.000 2.062 94 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 94 K C 1.947 178.583 176.600 0.061 0.000 1.051 94 K CA 0.836 57.116 56.287 -0.011 0.000 0.941 94 K CB 0.002 32.477 32.500 -0.041 0.000 0.719 94 K HN 0.036 nan 8.250 nan 0.000 0.440 95 V N 1.155 121.092 119.914 0.037 0.000 2.626 95 V HA -0.143 3.977 4.120 -0.000 0.000 0.252 95 V C 2.051 178.201 176.094 0.094 0.000 1.067 95 V CA 1.902 64.229 62.300 0.045 0.000 1.081 95 V CB -0.287 31.537 31.823 0.002 0.000 0.686 95 V HN 0.452 nan 8.190 nan 0.000 0.468 96 A N -1.528 121.367 122.820 0.125 0.000 2.067 96 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 96 A C 1.840 179.535 177.584 0.185 0.000 1.158 96 A CA 1.982 54.111 52.037 0.154 0.000 0.661 96 A CB -0.597 18.506 19.000 0.171 0.000 0.801 96 A HN 0.756 nan 8.150 nan 0.000 0.452 97 H N -0.773 118.345 119.070 0.080 0.000 2.316 97 H HA -0.007 4.549 4.556 -0.000 0.000 0.314 97 H C 2.699 178.039 175.328 0.020 0.000 1.057 97 H CA 2.153 58.231 56.048 0.050 0.000 1.402 97 H CB -0.645 29.137 29.762 0.034 0.000 1.443 97 H HN 0.538 nan 8.280 nan 0.000 0.559 98 T N -1.732 112.913 114.554 0.151 0.000 2.737 98 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 98 T C 1.834 176.547 174.700 0.022 0.000 1.040 98 T CA 1.828 63.962 62.100 0.057 0.000 1.142 98 T CB -0.496 68.393 68.868 0.035 0.000 0.861 98 T HN 0.117 nan 8.240 nan 0.000 0.456 99 S N -0.784 114.951 115.700 0.058 0.000 2.557 99 S HA 0.386 4.856 4.470 -0.000 0.000 0.223 99 S C 0.320 174.987 174.600 0.112 0.000 0.969 99 S CA -0.536 57.696 58.200 0.053 0.000 0.927 99 S CB -0.012 63.234 63.200 0.077 0.000 0.806 99 S HN 0.671 nan 8.310 nan 0.000 0.489 100 Y N 0.413 120.693 120.300 -0.035 0.000 3.315 100 Y HA 0.314 4.864 4.550 0.000 0.000 0.189 100 Y C 1.696 177.561 175.900 -0.059 0.000 0.984 100 Y CA 0.089 58.197 58.100 0.013 0.000 1.679 100 Y CB -0.067 38.435 38.460 0.070 0.000 1.450 100 Y HN -0.096 nan 8.280 nan 0.000 0.351 101 K N 0.955 121.396 120.400 0.069 0.000 2.057 101 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 101 K C 1.085 177.583 176.600 -0.170 0.000 1.049 101 K CA 1.439 57.631 56.287 -0.158 0.000 0.931 101 K CB -0.122 32.070 32.500 -0.513 0.000 0.714 101 K HN 0.199 nan 8.250 nan 0.000 0.440 102 R N 0.700 121.120 120.500 -0.133 0.000 2.514 102 R HA -0.067 4.273 4.340 -0.000 0.000 0.216 102 R C 0.409 176.591 176.300 -0.197 0.000 1.295 102 R CA 0.021 56.047 56.100 -0.123 0.000 1.246 102 R CB -0.413 29.849 30.300 -0.064 0.000 1.057 102 R HN 0.308 nan 8.270 nan 0.000 0.490 103 Y N 0.508 120.639 120.300 -0.283 0.000 2.551 103 Y HA -0.269 4.281 4.550 -0.000 0.000 0.253 103 Y C 1.950 177.758 175.900 -0.153 0.000 1.206 103 Y CA 1.237 59.188 58.100 -0.248 0.000 1.646 103 Y CB -1.065 37.162 38.460 -0.390 0.000 0.964 103 Y HN 0.456 nan 8.280 nan 0.000 0.652 104 G N 0.121 108.894 108.800 -0.046 0.000 2.179 104 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 104 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 104 G C -0.092 174.769 174.900 -0.065 0.000 1.010 104 G CA 0.515 45.576 45.100 -0.066 0.000 0.736 104 G HN 0.618 nan 8.290 nan 0.000 0.513 105 E N -1.351 118.838 120.200 -0.020 0.000 2.392 105 E HA 0.555 4.905 4.350 -0.000 0.000 0.279 105 E C -0.901 175.724 176.600 0.041 0.000 0.964 105 E CA -1.436 54.956 56.400 -0.013 0.000 0.777 105 E CB 0.985 30.752 29.700 0.112 0.000 1.249 105 E HN 0.089 nan 8.360 nan 0.000 0.449 106 Y N 1.563 121.909 120.300 0.076 0.000 2.480 106 Y HA 0.147 4.697 4.550 0.000 0.000 0.338 106 Y C -1.632 174.136 175.900 -0.220 0.000 1.220 106 Y CA -1.180 56.901 58.100 -0.032 0.000 1.430 106 Y CB 0.138 38.559 38.460 -0.063 0.000 1.311 106 Y HN 0.347 nan 8.280 nan 0.000 0.575 107 P HA 0.066 nan 4.420 nan 0.000 0.272 107 P C -2.630 174.381 177.300 -0.481 0.000 1.223 107 P CA -1.301 61.136 63.100 -1.105 0.000 0.784 107 P CB 0.491 31.646 31.700 -0.908 0.000 0.923 108 P HA 0.061 nan 4.420 nan 0.000 0.277 108 P C 0.903 178.101 177.300 -0.170 0.000 1.240 108 P CA -0.048 62.930 63.100 -0.204 0.000 0.798 108 P CB 0.321 31.930 31.700 -0.152 0.000 0.979 109 T N 2.104 116.612 114.554 -0.077 0.000 2.592 109 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 109 T C 1.657 176.254 174.700 -0.172 0.000 1.060 109 T CA 2.617 64.694 62.100 -0.037 0.000 1.167 109 T CB -0.714 68.236 68.868 0.137 0.000 0.863 109 T HN 0.626 nan 8.240 nan 0.000 0.431 110 K N 1.503 121.797 120.400 -0.176 0.000 2.103 110 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 110 K C 2.312 178.691 176.600 -0.367 0.000 1.048 110 K CA 1.415 57.459 56.287 -0.405 0.000 0.930 110 K CB -0.636 31.776 32.500 -0.147 0.000 0.716 110 K HN 0.310 nan 8.250 nan 0.000 0.444 111 L N 0.481 121.559 121.223 -0.241 0.000 2.072 111 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 111 L C 2.594 179.325 176.870 -0.230 0.000 1.079 111 L CA 0.408 55.126 54.840 -0.203 0.000 0.752 111 L CB -0.481 41.485 42.059 -0.155 0.000 0.906 111 L HN 0.175 nan 8.230 nan 0.000 0.436 112 L N -0.264 120.814 121.223 -0.242 0.000 2.017 112 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 112 L C 2.398 179.114 176.870 -0.258 0.000 1.073 112 L CA 1.599 56.317 54.840 -0.203 0.000 0.745 112 L CB -0.466 41.495 42.059 -0.163 0.000 0.894 112 L HN -0.102 nan 8.230 nan 0.000 0.432 113 V N -1.046 118.653 119.914 -0.358 0.000 2.332 113 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 113 V C 2.791 178.499 176.094 -0.644 0.000 1.055 113 V CA 1.895 63.902 62.300 -0.489 0.000 1.038 113 V CB -0.740 30.655 31.823 -0.712 0.000 0.651 113 V HN 0.628 nan 8.190 nan 0.000 0.450 114 S N -0.973 114.323 115.700 -0.674 0.000 2.370 114 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 114 S C 2.025 176.445 174.600 -0.300 0.000 1.033 114 S CA 1.602 59.453 58.200 -0.581 0.000 1.011 114 S CB -0.244 62.763 63.200 -0.321 0.000 0.852 114 S HN 0.629 nan 8.310 nan 0.000 0.457 115 E N 0.721 120.788 120.200 -0.221 0.000 2.031 115 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 115 E C 2.317 178.829 176.600 -0.146 0.000 0.994 115 E CA 1.221 57.541 56.400 -0.132 0.000 0.800 115 E CB -0.902 28.741 29.700 -0.095 0.000 0.752 115 E HN 0.434 nan 8.360 nan 0.000 0.447 116 V N 1.957 121.757 119.914 -0.191 0.000 2.252 116 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 116 V C 2.527 178.512 176.094 -0.182 0.000 1.056 116 V CA 2.063 64.247 62.300 -0.194 0.000 1.022 116 V CB -1.086 30.616 31.823 -0.202 0.000 0.641 116 V HN 0.275 nan 8.190 nan 0.000 0.445 117 A N -0.355 122.344 122.820 -0.201 0.000 1.917 117 A HA -0.333 3.987 4.320 -0.000 0.000 0.219 117 A C 2.364 179.925 177.584 -0.037 0.000 1.182 117 A CA 2.480 54.456 52.037 -0.102 0.000 0.633 117 A CB -0.581 18.370 19.000 -0.082 0.000 0.819 117 A HN 0.566 nan 8.150 nan 0.000 0.448 118 K N -0.553 119.816 120.400 -0.052 0.000 2.026 118 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 118 K C 1.841 178.439 176.600 -0.003 0.000 1.048 118 K CA 1.564 57.845 56.287 -0.010 0.000 0.929 118 K CB -0.265 32.225 32.500 -0.017 0.000 0.713 118 K HN 0.374 nan 8.250 nan 0.000 0.439 119 I N 1.422 121.968 120.570 -0.040 0.000 2.208 119 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 119 I C 2.363 178.504 176.117 0.039 0.000 1.097 119 I CA 1.594 62.881 61.300 -0.021 0.000 1.363 119 I CB -0.835 37.101 38.000 -0.107 0.000 1.051 119 I HN 0.370 nan 8.210 nan 0.000 0.413 120 M N -0.558 119.018 119.600 -0.039 0.000 2.175 120 M HA -0.196 4.284 4.480 -0.000 0.000 0.264 120 M C 2.238 178.623 176.300 0.142 0.000 1.063 120 M CA 1.370 56.716 55.300 0.077 0.000 1.119 120 M CB -0.528 32.056 32.600 -0.027 0.000 1.377 120 M HN 0.216 nan 8.290 nan 0.000 0.415 121 Q N 1.353 121.201 119.800 0.080 0.000 2.124 121 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 121 Q C 1.473 177.517 176.000 0.074 0.000 0.977 121 Q CA 1.815 57.663 55.803 0.074 0.000 0.850 121 Q CB -0.122 28.652 28.738 0.061 0.000 0.901 121 Q HN 0.596 nan 8.270 nan 0.000 0.429 122 E N -0.007 120.242 120.200 0.081 0.000 2.077 122 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 122 E C 1.550 178.193 176.600 0.072 0.000 0.989 122 E CA 1.010 57.452 56.400 0.071 0.000 0.800 122 E CB -0.139 29.603 29.700 0.069 0.000 0.746 122 E HN 0.411 nan 8.360 nan 0.000 0.452 123 A N 0.399 123.293 122.820 0.125 0.000 2.258 123 A HA -0.035 4.285 4.320 -0.000 0.000 0.206 123 A C 1.770 179.366 177.584 0.020 0.000 1.222 123 A CA 0.863 52.939 52.037 0.065 0.000 0.822 123 A CB -0.181 18.878 19.000 0.098 0.000 0.804 123 A HN 0.084 nan 8.150 nan 0.000 0.483 124 T N -1.842 112.731 114.554 0.031 0.000 2.971 124 T HA 0.123 4.473 4.350 -0.000 0.000 0.252 124 T C 1.598 176.278 174.700 -0.035 0.000 1.022 124 T CA 0.942 63.038 62.100 -0.007 0.000 0.980 124 T CB 0.212 69.087 68.868 0.012 0.000 1.044 124 T HN 0.667 nan 8.240 nan 0.000 0.501 125 Q N -0.239 119.555 119.800 -0.010 0.000 2.279 125 Q HA 0.286 4.626 4.340 -0.000 0.000 0.261 125 Q C 0.147 176.149 176.000 0.003 0.000 0.796 125 Q CA -0.021 55.776 55.803 -0.009 0.000 0.971 125 Q CB 0.757 29.500 28.738 0.010 0.000 1.179 125 Q HN 0.207 nan 8.270 nan 0.000 0.505 126 S N 0.668 116.374 115.700 0.009 0.000 2.572 126 S HA 0.287 4.757 4.470 -0.000 0.000 0.267 126 S C 0.418 175.024 174.600 0.009 0.000 1.361 126 S CA 0.214 58.422 58.200 0.013 0.000 1.009 126 S CB 0.709 63.918 63.200 0.014 0.000 0.888 126 S HN 0.439 nan 8.310 nan 0.000 0.553 127 G N -0.584 108.229 108.800 0.021 0.000 2.467 127 G HA2 0.458 4.418 3.960 -0.000 0.000 0.257 127 G HA3 0.458 4.418 3.960 -0.000 0.000 0.257 127 G C 1.000 175.919 174.900 0.032 0.000 1.227 127 G CA -0.146 44.975 45.100 0.036 0.000 0.835 127 G HN 1.476 nan 8.290 nan 0.000 0.556 128 G N -0.946 107.882 108.800 0.047 0.000 2.168 128 G HA2 0.020 3.980 3.960 -0.000 0.000 0.257 128 G HA3 0.020 3.980 3.960 -0.000 0.000 0.257 128 G C 0.348 175.183 174.900 -0.110 0.000 0.997 128 G CA 1.115 46.208 45.100 -0.012 0.000 0.708 128 G HN 2.023 nan 8.290 nan 0.000 0.520 129 V N -3.449 116.410 119.914 -0.093 0.000 3.141 129 V HA 0.991 5.111 4.120 -0.000 0.000 0.312 129 V C -0.034 175.983 176.094 -0.128 0.000 1.157 129 V CA -0.947 61.274 62.300 -0.131 0.000 1.041 129 V CB 1.791 33.537 31.823 -0.129 0.000 1.071 129 V HN 0.919 nan 8.190 nan 0.000 0.441 130 R N 0.597 121.001 120.500 -0.161 0.000 2.732 130 R HA 0.808 5.148 4.340 -0.000 0.000 0.278 130 R C -2.949 173.251 176.300 -0.167 0.000 0.976 130 R CA -1.844 54.176 56.100 -0.133 0.000 0.963 130 R CB 1.349 31.580 30.300 -0.115 0.000 1.150 130 R HN 0.495 nan 8.270 nan 0.000 0.478 131 P HA 0.002 nan 4.420 nan 0.000 0.271 131 P C -0.938 176.318 177.300 -0.073 0.000 1.233 131 P CA -0.086 62.989 63.100 -0.041 0.000 0.789 131 P CB 0.290 32.001 31.700 0.018 0.000 0.951 132 F N -0.053 119.906 119.950 0.015 0.000 2.471 132 F HA 0.305 4.832 4.527 -0.000 0.000 0.353 132 F C 1.782 177.611 175.800 0.048 0.000 1.113 132 F CA 0.584 58.600 58.000 0.026 0.000 1.262 132 F CB 0.148 39.163 39.000 0.027 0.000 1.146 132 F HN 0.276 nan 8.300 nan 0.000 0.578 133 G N 2.640 111.567 108.800 0.211 0.000 3.639 133 G HA2 0.445 4.405 3.960 -0.000 0.000 0.279 133 G HA3 0.445 4.405 3.960 -0.000 0.000 0.279 133 G C -0.713 174.309 174.900 0.202 0.000 1.312 133 G CA 0.011 45.213 45.100 0.169 0.000 1.355 133 G HN 0.573 nan 8.290 nan 0.000 0.595 134 V N -3.913 116.142 119.914 0.234 0.000 3.159 134 V HA 0.908 5.028 4.120 -0.000 0.000 0.308 134 V C -0.678 175.535 176.094 0.198 0.000 1.190 134 V CA -1.057 61.389 62.300 0.242 0.000 1.037 134 V CB 1.995 33.985 31.823 0.278 0.000 1.060 134 V HN -0.030 nan 8.190 nan 0.000 0.437 135 S N 1.808 117.626 115.700 0.197 0.000 2.557 135 S HA 0.827 5.297 4.470 -0.000 0.000 0.291 135 S C -0.784 173.920 174.600 0.172 0.000 1.116 135 S CA -0.604 57.690 58.200 0.156 0.000 0.992 135 S CB 1.181 64.460 63.200 0.131 0.000 1.028 135 S HN 0.757 nan 8.310 nan 0.000 0.484 136 L N 3.233 124.550 121.223 0.157 0.000 2.322 136 L HA 0.676 5.016 4.340 -0.000 0.000 0.269 136 L C -0.930 176.031 176.870 0.153 0.000 1.012 136 L CA -0.921 54.027 54.840 0.180 0.000 0.815 136 L CB 1.146 43.314 42.059 0.181 0.000 1.295 136 L HN 0.356 nan 8.230 nan 0.000 0.438 137 L N 3.318 124.633 121.223 0.153 0.000 2.343 137 L HA 0.557 4.897 4.340 -0.000 0.000 0.278 137 L C -0.845 176.130 176.870 0.175 0.000 0.996 137 L CA -0.256 54.673 54.840 0.149 0.000 0.831 137 L CB 2.016 44.127 42.059 0.087 0.000 1.232 137 L HN 0.481 nan 8.230 nan 0.000 0.413 138 I N 2.951 123.643 120.570 0.203 0.000 2.404 138 I HA 0.655 4.825 4.170 -0.000 0.000 0.293 138 I C -0.029 176.229 176.117 0.236 0.000 0.992 138 I CA -0.371 61.049 61.300 0.199 0.000 1.149 138 I CB 2.085 40.176 38.000 0.150 0.000 1.315 138 I HN 0.604 nan 8.210 nan 0.000 0.446 139 A N 4.451 127.405 122.820 0.222 0.000 2.371 139 A HA 0.962 5.282 4.320 -0.000 0.000 0.311 139 A C -0.316 177.419 177.584 0.253 0.000 1.068 139 A CA -0.406 51.773 52.037 0.236 0.000 0.744 139 A CB 1.602 20.728 19.000 0.210 0.000 1.239 139 A HN 0.856 nan 8.150 nan 0.000 0.435 140 G N 0.380 109.341 108.800 0.269 0.000 2.663 140 G HA2 0.609 4.569 3.960 -0.000 0.000 0.299 140 G HA3 0.609 4.569 3.960 -0.000 0.000 0.299 140 G C -1.723 173.345 174.900 0.280 0.000 1.372 140 G CA -0.372 44.880 45.100 0.254 0.000 0.781 140 G HN 1.107 nan 8.290 nan 0.000 0.491 141 H N -0.029 119.079 119.070 0.064 0.000 2.974 141 H HA 0.604 5.160 4.556 -0.000 0.000 0.366 141 H C -1.870 173.401 175.328 -0.096 0.000 1.155 141 H CA -0.277 55.698 56.048 -0.122 0.000 1.186 141 H CB 2.619 32.141 29.762 -0.402 0.000 1.799 141 H HN 0.766 nan 8.280 nan 0.000 0.541 142 D N 1.661 121.576 120.400 -0.809 0.000 2.736 142 D HA 0.091 4.731 4.640 -0.000 0.000 0.223 142 D C 0.771 176.773 176.300 -0.498 0.000 1.231 142 D CA -0.753 53.002 54.000 -0.408 0.000 0.818 142 D CB 1.612 42.330 40.800 -0.138 0.000 1.587 142 D HN 0.548 nan 8.370 nan 0.000 0.463 143 E N 0.619 120.735 120.200 -0.140 0.000 2.136 143 E HA -0.286 4.064 4.350 -0.000 0.000 0.208 143 E C 0.553 177.054 176.600 -0.165 0.000 1.035 143 E CA 1.716 58.066 56.400 -0.084 0.000 0.838 143 E CB -0.085 29.648 29.700 0.054 0.000 0.748 143 E HN 0.582 nan 8.360 nan 0.000 0.459 144 F N -0.287 119.588 119.950 -0.125 0.000 2.754 144 F HA 0.155 4.682 4.527 -0.000 0.000 0.297 144 F C 1.851 177.598 175.800 -0.089 0.000 1.122 144 F CA 0.301 58.251 58.000 -0.084 0.000 1.400 144 F CB 0.225 39.192 39.000 -0.055 0.000 1.117 144 F HN 0.035 nan 8.300 nan 0.000 0.587 145 N N -0.754 117.956 118.700 0.016 0.000 2.227 145 N HA 0.219 4.959 4.740 -0.000 0.000 0.196 145 N C 1.338 176.798 175.510 -0.084 0.000 1.142 145 N CA 0.933 53.978 53.050 -0.008 0.000 0.887 145 N CB 1.030 39.528 38.487 0.019 0.000 1.022 145 N HN 0.300 nan 8.380 nan 0.000 0.500 146 G N 1.440 110.073 108.800 -0.279 0.000 2.512 146 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 146 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 146 G C -0.453 174.245 174.900 -0.338 0.000 1.199 146 G CA -0.346 44.555 45.100 -0.333 0.000 0.941 146 G HN 0.152 nan 8.290 nan 0.000 0.569 147 F N -0.170 119.868 119.950 0.147 0.000 2.380 147 F HA 0.817 5.344 4.527 0.000 0.000 0.319 147 F C 0.607 176.470 175.800 0.105 0.000 1.113 147 F CA -0.005 58.102 58.000 0.178 0.000 1.056 147 F CB 1.636 40.750 39.000 0.191 0.000 1.289 147 F HN 0.671 nan 8.300 nan 0.000 0.515 148 L N 1.560 122.741 121.223 -0.070 0.000 2.735 148 L HA 0.446 4.786 4.340 -0.000 0.000 0.258 148 L C -2.240 174.547 176.870 -0.139 0.000 0.920 148 L CA -0.569 54.285 54.840 0.023 0.000 0.958 148 L CB 0.892 43.003 42.059 0.086 0.000 1.499 148 L HN 0.538 nan 8.230 nan 0.000 0.441 149 Y N 2.050 122.487 120.300 0.228 0.000 2.634 149 Y HA 0.758 5.308 4.550 -0.000 0.000 0.340 149 Y C -0.510 175.562 175.900 0.288 0.000 1.058 149 Y CA -0.481 57.777 58.100 0.264 0.000 1.081 149 Y CB 2.043 40.593 38.460 0.150 0.000 1.295 149 Y HN 0.661 nan 8.280 nan 0.000 0.487 150 Q N 1.281 121.377 119.800 0.494 0.000 2.305 150 Q HA 0.707 5.047 4.340 -0.000 0.000 0.271 150 Q C -2.283 173.770 176.000 0.088 0.000 1.046 150 Q CA -0.756 55.248 55.803 0.335 0.000 0.798 150 Q CB 2.219 31.311 28.738 0.590 0.000 1.286 150 Q HN 0.579 nan 8.270 nan 0.000 0.435 151 V N 3.203 123.159 119.914 0.071 0.000 2.487 151 V HA 0.407 4.527 4.120 -0.000 0.000 0.298 151 V C -0.681 175.437 176.094 0.040 0.000 1.028 151 V CA -0.819 61.483 62.300 0.002 0.000 0.860 151 V CB 1.732 33.550 31.823 -0.008 0.000 0.991 151 V HN 0.777 nan 8.190 nan 0.000 0.427 152 D N 4.993 125.411 120.400 0.030 0.000 2.385 152 D HA 0.428 5.068 4.640 -0.000 0.000 0.254 152 D C -1.732 174.628 176.300 0.100 0.000 1.053 152 D CA -1.981 52.082 54.000 0.104 0.000 0.992 152 D CB 1.812 42.712 40.800 0.167 0.000 1.145 152 D HN 0.177 nan 8.370 nan 0.000 0.523 153 P HA -0.141 nan 4.420 nan 0.000 0.220 153 P C 1.001 178.369 177.300 0.114 0.000 1.144 153 P CA 1.298 64.480 63.100 0.138 0.000 0.800 153 P CB 0.190 31.972 31.700 0.137 0.000 0.772 154 S N -2.442 113.315 115.700 0.095 0.000 2.436 154 S HA 0.164 4.634 4.470 -0.000 0.000 0.228 154 S C 1.752 176.398 174.600 0.076 0.000 1.014 154 S CA 0.845 59.091 58.200 0.075 0.000 0.950 154 S CB -0.955 62.292 63.200 0.080 0.000 0.784 154 S HN 0.268 nan 8.310 nan 0.000 0.504 155 G N 0.348 109.195 108.800 0.078 0.000 2.184 155 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.206 155 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.206 155 G C 0.048 175.012 174.900 0.106 0.000 0.995 155 G CA -0.046 45.101 45.100 0.078 0.000 0.651 155 G HN 0.611 nan 8.290 nan 0.000 0.511 156 S N 0.193 115.925 115.700 0.055 0.000 2.584 156 S HA 0.714 5.184 4.470 -0.000 0.000 0.273 156 S C -0.295 174.162 174.600 -0.238 0.000 1.311 156 S CA 0.319 58.492 58.200 -0.045 0.000 1.034 156 S CB 0.782 64.019 63.200 0.062 0.000 0.939 156 S HN 1.112 nan 8.310 nan 0.000 0.513 157 Y N -0.505 119.497 120.300 -0.497 0.000 2.571 157 Y HA 0.823 5.373 4.550 -0.000 0.000 0.341 157 Y C -1.446 174.061 175.900 -0.655 0.000 1.076 157 Y CA -1.911 55.743 58.100 -0.743 0.000 1.029 157 Y CB 0.823 39.097 38.460 -0.309 0.000 1.308 157 Y HN 0.524 nan 8.280 nan 0.000 0.461 158 F N 0.017 120.133 119.950 0.277 0.000 2.654 158 F HA 0.788 5.315 4.527 -0.000 0.000 0.308 158 F C -3.135 172.683 175.800 0.030 0.000 1.108 158 F CA -2.947 55.080 58.000 0.045 0.000 0.957 158 F CB 1.690 40.538 39.000 -0.254 0.000 1.309 158 F HN 0.284 nan 8.300 nan 0.000 0.446 159 P HA 0.286 nan 4.420 nan 0.000 0.284 159 P C -1.689 175.363 177.300 -0.413 0.000 1.253 159 P CA -0.079 62.804 63.100 -0.361 0.000 0.800 159 P CB 1.177 32.664 31.700 -0.354 0.000 0.961 160 W N 1.610 122.809 121.300 -0.168 0.000 2.950 160 W HA 0.432 5.092 4.660 -0.000 0.000 0.340 160 W C 1.347 177.725 176.519 -0.235 0.000 1.139 160 W CA -0.529 56.721 57.345 -0.158 0.000 1.188 160 W CB 1.960 31.367 29.460 -0.088 0.000 1.426 160 W HN 0.270 nan 8.180 nan 0.000 0.531 161 K N 1.432 121.773 120.400 -0.098 0.000 2.166 161 K HA 0.441 4.761 4.320 -0.000 0.000 0.201 161 K C 0.320 176.691 176.600 -0.382 0.000 1.052 161 K CA 0.823 56.841 56.287 -0.449 0.000 0.969 161 K CB 0.382 32.112 32.500 -1.284 0.000 0.761 161 K HN 0.358 nan 8.250 nan 0.000 0.459 162 A N 0.044 122.708 122.820 -0.261 0.000 2.599 162 A HA 0.562 4.882 4.320 -0.000 0.000 0.294 162 A C -0.947 176.502 177.584 -0.225 0.000 1.055 162 A CA -0.542 51.388 52.037 -0.180 0.000 0.683 162 A CB 1.846 20.723 19.000 -0.204 0.000 1.278 162 A HN -0.054 nan 8.150 nan 0.000 0.412 163 T N -0.953 113.420 114.554 -0.303 0.000 2.686 163 T HA 0.795 5.145 4.350 -0.000 0.000 0.308 163 T C -1.639 172.858 174.700 -0.339 0.000 1.667 163 T CA 0.489 62.268 62.100 -0.534 0.000 0.987 163 T CB 1.193 69.283 68.868 -1.297 0.000 1.652 163 T HN 2.520 nan 8.240 nan 0.000 0.496 164 A N 1.493 124.115 122.820 -0.331 0.000 2.539 164 A HA 0.917 5.237 4.320 -0.000 0.000 0.296 164 A C -1.096 176.380 177.584 -0.181 0.000 1.073 164 A CA -0.759 51.162 52.037 -0.192 0.000 0.700 164 A CB 1.048 19.977 19.000 -0.118 0.000 1.296 164 A HN 1.246 nan 8.150 nan 0.000 0.405 165 I N -1.532 118.965 120.570 -0.122 0.000 3.074 165 I HA 0.962 5.132 4.170 -0.000 0.000 0.310 165 I C 0.393 176.466 176.117 -0.073 0.000 1.153 165 I CA -0.376 60.875 61.300 -0.082 0.000 0.993 165 I CB 2.053 40.024 38.000 -0.048 0.000 1.237 165 I HN 2.007 nan 8.210 nan 0.000 0.443 166 G N 2.264 111.036 108.800 -0.048 0.000 2.627 166 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.214 166 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.214 166 G C 0.187 175.061 174.900 -0.043 0.000 1.331 166 G CA 0.124 45.193 45.100 -0.051 0.000 0.891 166 G HN 1.046 nan 8.290 nan 0.000 0.539 167 K N -0.405 119.969 120.400 -0.044 0.000 2.008 167 K HA -0.242 4.078 4.320 -0.000 0.000 0.231 167 K C 2.092 178.670 176.600 -0.037 0.000 1.031 167 K CA 2.605 58.870 56.287 -0.037 0.000 0.995 167 K CB -0.723 31.751 32.500 -0.043 0.000 0.747 167 K HN 1.161 nan 8.250 nan 0.000 0.447 168 G N -0.385 108.388 108.800 -0.045 0.000 4.125 168 G HA2 0.121 4.081 3.960 -0.000 0.000 0.301 168 G HA3 0.121 4.081 3.960 -0.000 0.000 0.301 168 G C 0.849 175.723 174.900 -0.044 0.000 1.273 168 G CA 0.288 45.362 45.100 -0.044 0.000 1.095 168 G HN 0.381 nan 8.290 nan 0.000 0.582 169 S N -0.320 115.353 115.700 -0.045 0.000 2.356 169 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 169 S C 2.294 176.865 174.600 -0.048 0.000 1.032 169 S CA 1.389 59.555 58.200 -0.057 0.000 1.005 169 S CB -0.506 62.656 63.200 -0.062 0.000 0.867 169 S HN 0.116 nan 8.310 nan 0.000 0.449 170 V N 3.265 123.160 119.914 -0.033 0.000 2.252 170 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 170 V C 3.197 179.285 176.094 -0.010 0.000 1.056 170 V CA 2.020 64.307 62.300 -0.021 0.000 1.022 170 V CB -1.745 30.071 31.823 -0.011 0.000 0.641 170 V HN 0.697 nan 8.190 nan 0.000 0.445 171 A N -0.124 122.690 122.820 -0.010 0.000 1.902 171 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 171 A C 2.420 180.023 177.584 0.032 0.000 1.181 171 A CA 2.282 54.320 52.037 0.002 0.000 0.623 171 A CB -0.858 18.129 19.000 -0.022 0.000 0.818 171 A HN 0.622 nan 8.150 nan 0.000 0.443 172 A N -0.224 122.604 122.820 0.014 0.000 1.902 172 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 172 A C 2.120 179.733 177.584 0.049 0.000 1.181 172 A CA 1.691 53.757 52.037 0.048 0.000 0.623 172 A CB -0.424 18.577 19.000 0.000 0.000 0.818 172 A HN 0.498 nan 8.150 nan 0.000 0.443 173 K N -0.791 119.599 120.400 -0.018 0.000 2.063 173 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 173 K C 2.130 178.728 176.600 -0.003 0.000 1.048 173 K CA 1.806 58.060 56.287 -0.054 0.000 0.928 173 K CB -0.584 31.860 32.500 -0.094 0.000 0.713 173 K HN 0.490 nan 8.250 nan 0.000 0.442 174 T N 1.313 115.886 114.554 0.032 0.000 2.708 174 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 174 T C 1.495 176.252 174.700 0.095 0.000 1.037 174 T CA 1.292 63.426 62.100 0.055 0.000 1.146 174 T CB -0.382 68.523 68.868 0.062 0.000 0.865 174 T HN 0.179 nan 8.240 nan 0.000 0.435 175 F N 1.556 121.498 119.950 -0.014 0.000 2.202 175 F HA 0.010 4.537 4.527 -0.000 0.000 0.301 175 F C 1.818 177.629 175.800 0.018 0.000 1.082 175 F CA 0.806 58.803 58.000 -0.005 0.000 1.313 175 F CB -0.512 38.474 39.000 -0.022 0.000 1.024 175 F HN 0.092 nan 8.300 nan 0.000 0.495 176 L N -0.220 120.938 121.223 -0.108 0.000 2.072 176 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 176 L C 2.362 179.185 176.870 -0.078 0.000 1.079 176 L CA 1.372 56.122 54.840 -0.151 0.000 0.752 176 L CB -0.801 41.229 42.059 -0.049 0.000 0.906 176 L HN 0.090 nan 8.230 nan 0.000 0.436 177 E N 0.465 120.646 120.200 -0.033 0.000 2.130 177 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 177 E C 2.110 178.720 176.600 0.017 0.000 0.998 177 E CA 1.263 57.675 56.400 0.020 0.000 0.806 177 E CB -0.099 29.613 29.700 0.019 0.000 0.738 177 E HN 0.473 nan 8.360 nan 0.000 0.459 178 K N 0.266 120.629 120.400 -0.062 0.000 2.025 178 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 178 K C 2.107 178.638 176.600 -0.115 0.000 1.049 178 K CA 0.803 57.043 56.287 -0.077 0.000 0.933 178 K CB 0.097 32.544 32.500 -0.089 0.000 0.714 178 K HN -0.019 nan 8.250 nan 0.000 0.438 179 R N -0.525 119.829 120.500 -0.243 0.000 2.246 179 R HA -0.004 4.336 4.340 -0.000 0.000 0.199 179 R C 0.519 176.776 176.300 -0.071 0.000 0.984 179 R CA 0.168 56.142 56.100 -0.211 0.000 1.015 179 R CB -0.398 29.654 30.300 -0.412 0.000 0.930 179 R HN 0.191 nan 8.270 nan 0.000 0.475 180 W N 3.565 124.780 121.300 -0.141 0.000 2.218 180 W HA 0.110 4.770 4.660 -0.000 0.000 0.326 180 W C -0.003 176.486 176.519 -0.050 0.000 1.276 180 W CA 0.165 57.462 57.345 -0.079 0.000 1.210 180 W CB 0.562 29.988 29.460 -0.056 0.000 1.143 180 W HN 0.176 nan 8.180 nan 0.000 0.563 181 N N 1.442 119.505 118.700 -1.062 0.000 2.708 181 N HA 0.185 4.925 4.740 -0.000 0.000 0.257 181 N C -0.613 173.893 175.510 -1.673 0.000 1.373 181 N CA -0.648 51.836 53.050 -0.943 0.000 0.843 181 N CB 1.090 39.316 38.487 -0.434 0.000 1.503 181 N HN 0.318 nan 8.380 nan 0.000 0.504 182 D N -1.193 118.646 120.400 -0.935 0.000 2.324 182 D HA 0.010 4.650 4.640 -0.000 0.000 0.235 182 D C -0.173 175.930 176.300 -0.328 0.000 1.095 182 D CA 0.427 54.086 54.000 -0.568 0.000 0.871 182 D CB -0.122 40.618 40.800 -0.099 0.000 0.906 182 D HN 0.761 nan 8.370 nan 0.000 0.522 183 E N -0.199 119.783 120.200 -0.363 0.000 2.630 183 E HA 0.201 4.551 4.350 -0.000 0.000 0.218 183 E C 0.138 176.609 176.600 -0.215 0.000 0.977 183 E CA -0.376 55.894 56.400 -0.217 0.000 1.038 183 E CB 0.800 30.404 29.700 -0.160 0.000 1.051 183 E HN 0.249 nan 8.360 nan 0.000 0.487 184 L N 2.104 123.144 121.223 -0.304 0.000 2.490 184 L HA 0.044 4.384 4.340 -0.000 0.000 0.274 184 L C 0.871 177.652 176.870 -0.149 0.000 1.201 184 L CA 0.470 55.170 54.840 -0.233 0.000 0.869 184 L CB 0.260 42.142 42.059 -0.295 0.000 1.123 184 L HN 0.115 nan 8.230 nan 0.000 0.484 185 E N 1.779 121.911 120.200 -0.112 0.000 2.250 185 E HA 0.070 4.420 4.350 -0.000 0.000 0.265 185 E C 0.574 177.121 176.600 -0.088 0.000 1.033 185 E CA -0.643 55.702 56.400 -0.092 0.000 0.888 185 E CB 1.578 31.233 29.700 -0.076 0.000 1.151 185 E HN 0.455 nan 8.360 nan 0.000 0.412 186 L N 2.588 123.751 121.223 -0.099 0.000 2.013 186 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 186 L C 1.965 178.803 176.870 -0.054 0.000 1.073 186 L CA 1.932 56.714 54.840 -0.098 0.000 0.753 186 L CB -0.437 41.548 42.059 -0.124 0.000 0.890 186 L HN 0.542 nan 8.230 nan 0.000 0.432 187 E N -0.128 120.045 120.200 -0.045 0.000 2.085 187 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 187 E C 1.912 178.519 176.600 0.013 0.000 0.994 187 E CA 1.463 57.852 56.400 -0.020 0.000 0.801 187 E CB -0.381 29.300 29.700 -0.032 0.000 0.743 187 E HN 0.603 nan 8.360 nan 0.000 0.453 188 D N 0.479 120.873 120.400 -0.011 0.000 2.123 188 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 188 D C 1.835 178.172 176.300 0.061 0.000 0.992 188 D CA 1.506 55.514 54.000 0.013 0.000 0.833 188 D CB -0.303 40.470 40.800 -0.045 0.000 0.954 188 D HN 0.175 nan 8.370 nan 0.000 0.455 189 A N 0.640 123.472 122.820 0.021 0.000 1.898 189 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 189 A C 2.387 180.006 177.584 0.059 0.000 1.181 189 A CA 0.830 52.892 52.037 0.041 0.000 0.620 189 A CB -0.708 18.308 19.000 0.027 0.000 0.819 189 A HN 0.185 nan 8.150 nan 0.000 0.442 190 I N -1.199 119.400 120.570 0.047 0.000 2.163 190 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 190 I C 2.521 178.688 176.117 0.083 0.000 1.085 190 I CA 1.923 63.251 61.300 0.047 0.000 1.347 190 I CB -0.533 37.483 38.000 0.026 0.000 1.044 190 I HN 0.567 nan 8.210 nan 0.000 0.408 191 H N 1.379 120.462 119.070 0.022 0.000 2.290 191 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 191 H C 2.126 177.504 175.328 0.085 0.000 1.087 191 H CA 2.075 58.150 56.048 0.045 0.000 1.291 191 H CB -0.206 29.572 29.762 0.027 0.000 1.369 191 H HN 0.226 nan 8.280 nan 0.000 0.492 192 I N 0.218 120.818 120.570 0.051 0.000 2.361 192 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 192 I C 2.713 178.874 176.117 0.074 0.000 1.133 192 I CA 0.952 62.274 61.300 0.037 0.000 1.413 192 I CB -0.473 37.555 38.000 0.047 0.000 1.073 192 I HN 0.444 nan 8.210 nan 0.000 0.424 193 A N 1.007 123.865 122.820 0.063 0.000 1.902 193 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 193 A C 2.304 179.942 177.584 0.090 0.000 1.181 193 A CA 1.342 53.424 52.037 0.074 0.000 0.623 193 A CB -0.790 18.242 19.000 0.053 0.000 0.818 193 A HN 0.371 nan 8.150 nan 0.000 0.443 194 L N -0.666 120.597 121.223 0.067 0.000 2.083 194 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 194 L C 2.571 179.536 176.870 0.158 0.000 1.083 194 L CA 0.948 55.872 54.840 0.140 0.000 0.752 194 L CB -0.503 41.598 42.059 0.070 0.000 0.899 194 L HN 0.386 nan 8.230 nan 0.000 0.433 195 L N -0.914 120.317 121.223 0.012 0.000 2.027 195 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 195 L C 2.641 179.476 176.870 -0.059 0.000 1.074 195 L CA 1.564 56.386 54.840 -0.031 0.000 0.745 195 L CB -0.868 41.215 42.059 0.041 0.000 0.898 195 L HN 0.268 nan 8.230 nan 0.000 0.433 196 T N 0.195 114.830 114.554 0.135 0.000 2.746 196 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 196 T C 1.813 176.496 174.700 -0.029 0.000 1.039 196 T CA 1.214 63.388 62.100 0.122 0.000 1.142 196 T CB -0.299 68.725 68.868 0.260 0.000 0.866 196 T HN 0.077 nan 8.240 nan 0.000 0.444 197 L N 1.224 122.462 121.223 0.024 0.000 2.275 197 L HA 0.098 4.438 4.340 -0.000 0.000 0.215 197 L C 2.304 179.057 176.870 -0.196 0.000 1.119 197 L CA 1.533 56.387 54.840 0.024 0.000 0.790 197 L CB -0.507 41.672 42.059 0.200 0.000 0.919 197 L HN 0.116 nan 8.230 nan 0.000 0.443 198 K N -0.618 119.507 120.400 -0.458 0.000 2.057 198 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 198 K C 1.670 177.930 176.600 -0.568 0.000 1.049 198 K CA 1.330 57.014 56.287 -1.006 0.000 0.931 198 K CB 0.054 32.042 32.500 -0.855 0.000 0.714 198 K HN 0.290 nan 8.250 nan 0.000 0.440 199 E N 0.813 120.780 120.200 -0.389 0.000 2.333 199 E HA -0.047 4.303 4.350 -0.000 0.000 0.198 199 E C 0.678 177.148 176.600 -0.217 0.000 1.007 199 E CA 0.433 56.656 56.400 -0.295 0.000 0.845 199 E CB 0.045 29.570 29.700 -0.293 0.000 0.766 199 E HN 0.178 nan 8.360 nan 0.000 0.507 203 E N 2.491 122.659 120.200 -0.054 0.000 2.021 203 E HA 0.147 4.497 4.350 -0.000 0.000 0.189 203 E C 1.641 178.223 176.600 -0.029 0.000 0.980 203 E CA 1.587 57.958 56.400 -0.048 0.000 0.803 203 E CB -0.041 29.639 29.700 -0.033 0.000 0.766 203 E HN 0.856 nan 8.360 nan 0.000 0.449 204 G N 0.595 109.395 108.800 -0.001 0.000 3.229 204 G HA2 0.040 4.000 3.960 -0.000 0.000 0.165 204 G HA3 0.040 4.000 3.960 -0.000 0.000 0.165 204 G C -0.089 174.840 174.900 0.049 0.000 1.753 204 G CA -0.482 44.628 45.100 0.016 0.000 1.054 204 G HN -0.038 nan 8.290 nan 0.000 0.544 205 E N -0.068 120.168 120.200 0.060 0.000 2.414 205 E HA 0.179 4.529 4.350 -0.000 0.000 0.263 205 E C -1.480 175.225 176.600 0.174 0.000 1.000 205 E CA 0.021 56.474 56.400 0.088 0.000 0.914 205 E CB 1.292 31.022 29.700 0.049 0.000 0.948 205 E HN 0.150 nan 8.360 nan 0.000 0.444 206 F N 4.753 124.690 119.950 -0.022 0.000 2.646 206 F HA 0.232 4.759 4.527 -0.000 0.000 0.364 206 F C -0.719 175.070 175.800 -0.019 0.000 1.137 206 F CA -0.726 57.259 58.000 -0.025 0.000 1.085 206 F CB 0.184 39.165 39.000 -0.032 0.000 1.331 206 F HN 0.423 nan 8.300 nan 0.000 0.472 207 N N 0.811 119.347 118.700 -0.274 0.000 3.277 207 N HA 0.392 5.132 4.740 -0.000 0.000 0.278 207 N C 0.522 175.882 175.510 -0.251 0.000 1.544 207 N CA -0.606 52.289 53.050 -0.258 0.000 0.869 207 N CB 0.473 38.897 38.487 -0.104 0.000 1.584 207 N HN 0.215 nan 8.380 nan 0.000 0.564 208 G N -1.551 107.143 108.800 -0.177 0.000 2.653 208 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.212 208 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.212 208 G C -0.310 174.536 174.900 -0.089 0.000 1.138 208 G CA 0.508 45.528 45.100 -0.134 0.000 0.782 208 G HN 0.637 nan 8.290 nan 0.000 0.535 209 D N 0.351 120.705 120.400 -0.077 0.000 2.525 209 D HA 0.169 4.809 4.640 -0.000 0.000 0.229 209 D C 0.617 176.897 176.300 -0.034 0.000 1.202 209 D CA -0.671 53.304 54.000 -0.043 0.000 0.828 209 D CB 0.681 41.464 40.800 -0.028 0.000 1.008 209 D HN 0.029 nan 8.370 nan 0.000 0.493 210 I N 1.710 122.231 120.570 -0.081 0.000 2.877 210 I HA -0.331 3.839 4.170 -0.000 0.000 0.200 210 I C 0.679 176.760 176.117 -0.061 0.000 0.912 210 I CA 0.968 62.216 61.300 -0.087 0.000 2.602 210 I CB 0.182 38.048 38.000 -0.223 0.000 0.704 210 I HN 0.095 nan 8.210 nan 0.000 0.361 211 E N 6.087 126.267 120.200 -0.032 0.000 2.216 211 E HA 0.676 5.026 4.350 -0.000 0.000 0.260 211 E C -1.482 175.111 176.600 -0.011 0.000 0.880 211 E CA -0.758 55.635 56.400 -0.012 0.000 0.765 211 E CB 1.148 30.857 29.700 0.015 0.000 1.174 211 E HN 0.550 nan 8.360 nan 0.000 0.417 212 L N 3.529 124.737 121.223 -0.024 0.000 2.408 212 L HA 0.911 5.251 4.340 -0.000 0.000 0.268 212 L C -1.586 175.250 176.870 -0.057 0.000 0.986 212 L CA -0.455 54.367 54.840 -0.030 0.000 0.820 212 L CB 1.718 43.753 42.059 -0.041 0.000 1.303 212 L HN 0.686 nan 8.230 nan 0.000 0.411 213 A N 4.850 127.627 122.820 -0.072 0.000 2.515 213 A HA 0.864 5.184 4.320 -0.000 0.000 0.296 213 A C -1.188 176.287 177.584 -0.181 0.000 1.094 213 A CA -0.623 51.297 52.037 -0.196 0.000 0.718 213 A CB 1.713 20.554 19.000 -0.265 0.000 1.307 213 A HN 0.790 nan 8.150 nan 0.000 0.408 214 I N -1.704 118.703 120.570 -0.272 0.000 3.002 214 I HA 0.753 4.923 4.170 -0.000 0.000 0.310 214 I C -1.406 174.632 176.117 -0.132 0.000 1.087 214 I CA -1.108 60.099 61.300 -0.154 0.000 1.017 214 I CB 2.049 39.976 38.000 -0.121 0.000 1.226 214 I HN 0.316 nan 8.210 nan 0.000 0.443 215 I N 3.060 123.636 120.570 0.010 0.000 2.420 215 I HA 0.625 4.795 4.170 -0.000 0.000 0.282 215 I C 0.378 176.605 176.117 0.183 0.000 1.019 215 I CA -0.014 61.388 61.300 0.170 0.000 1.130 215 I CB 0.266 38.464 38.000 0.331 0.000 1.262 215 I HN 1.037 nan 8.210 nan 0.000 0.454 216 G N 5.537 114.435 108.800 0.163 0.000 3.366 216 G HA2 0.291 4.251 3.960 -0.000 0.000 0.179 216 G HA3 0.291 4.251 3.960 -0.000 0.000 0.179 216 G C -0.645 174.364 174.900 0.182 0.000 1.143 216 G CA -0.184 44.993 45.100 0.129 0.000 0.810 216 G HN 0.354 nan 8.290 nan 0.000 0.697 217 D N 0.842 121.287 120.400 0.076 0.000 2.357 217 D HA 0.463 5.103 4.640 -0.000 0.000 0.242 217 D C 1.061 177.372 176.300 0.019 0.000 1.153 217 D CA 1.326 55.350 54.000 0.039 0.000 0.918 217 D CB 0.615 41.428 40.800 0.021 0.000 1.181 217 D HN 0.947 nan 8.370 nan 0.000 0.435 218 G N 1.317 110.146 108.800 0.048 0.000 3.016 218 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.518 218 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.518 218 G C -2.509 172.423 174.900 0.054 0.000 1.586 218 G CA -0.907 44.223 45.100 0.050 0.000 1.051 218 G HN 0.449 nan 8.290 nan 0.000 0.572 219 P HA 0.248 nan 4.420 nan 0.000 0.275 219 P C 0.421 177.774 177.300 0.088 0.000 1.228 219 P CA -0.267 62.879 63.100 0.076 0.000 0.786 219 P CB 1.033 32.790 31.700 0.095 0.000 0.927 220 R N 0.950 121.513 120.500 0.105 0.000 2.280 220 R HA 0.154 4.494 4.340 -0.000 0.000 0.195 220 R C 0.729 177.115 176.300 0.144 0.000 0.935 220 R CA 0.025 56.186 56.100 0.103 0.000 1.033 220 R CB -0.142 30.210 30.300 0.086 0.000 0.964 220 R HN 0.444 nan 8.270 nan 0.000 0.489 221 F N 1.852 121.826 119.950 0.039 0.000 2.427 221 F HA 0.270 4.797 4.527 -0.000 0.000 0.352 221 F C -0.008 175.809 175.800 0.029 0.000 1.100 221 F CA -0.189 57.835 58.000 0.041 0.000 1.191 221 F CB 0.548 39.561 39.000 0.022 0.000 1.128 221 F HN -0.278 nan 8.300 nan 0.000 0.533 222 R N 5.919 126.001 120.500 -0.696 0.000 2.515 222 R HA 0.243 4.583 4.340 -0.000 0.000 0.278 222 R C -1.572 174.372 176.300 -0.593 0.000 1.107 222 R CA -0.905 54.932 56.100 -0.439 0.000 0.945 222 R CB 1.439 31.632 30.300 -0.179 0.000 1.219 222 R HN 0.758 nan 8.270 nan 0.000 0.434 223 K N 5.013 125.193 120.400 -0.367 0.000 2.172 223 K HA 0.335 4.655 4.320 -0.000 0.000 0.276 223 K C -0.345 176.183 176.600 -0.119 0.000 1.013 223 K CA -0.477 55.677 56.287 -0.220 0.000 0.913 223 K CB 0.815 33.306 32.500 -0.016 0.000 1.055 223 K HN 0.497 nan 8.250 nan 0.000 0.461 224 L N 2.960 124.121 121.223 -0.103 0.000 2.436 224 L HA 0.172 4.512 4.340 -0.000 0.000 0.265 224 L C 0.906 177.748 176.870 -0.046 0.000 1.168 224 L CA -0.449 54.349 54.840 -0.071 0.000 0.815 224 L CB 1.083 43.100 42.059 -0.070 0.000 1.109 224 L HN 0.802 nan 8.230 nan 0.000 0.462 225 T N -2.087 112.444 114.554 -0.038 0.000 2.913 225 T HA 0.070 4.420 4.350 -0.000 0.000 0.287 225 T C 1.151 175.829 174.700 -0.036 0.000 1.008 225 T CA -0.308 61.776 62.100 -0.027 0.000 1.067 225 T CB 1.677 70.533 68.868 -0.020 0.000 0.996 225 T HN 0.620 nan 8.240 nan 0.000 0.513 226 S N 0.665 116.346 115.700 -0.032 0.000 2.380 226 S HA -0.272 4.198 4.470 -0.000 0.000 0.229 226 S C 2.010 176.582 174.600 -0.047 0.000 1.043 226 S CA 2.180 60.354 58.200 -0.043 0.000 1.038 226 S CB -0.691 62.490 63.200 -0.032 0.000 0.872 226 S HN 0.869 nan 8.310 nan 0.000 0.456 227 Q N 0.989 120.768 119.800 -0.034 0.000 2.016 227 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 227 Q C 1.917 177.896 176.000 -0.035 0.000 0.978 227 Q CA 2.208 57.993 55.803 -0.031 0.000 0.833 227 Q CB -0.569 28.155 28.738 -0.022 0.000 0.895 227 Q HN 0.712 nan 8.270 nan 0.000 0.427 228 E N -0.262 119.917 120.200 -0.034 0.000 2.171 228 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 228 E C 1.786 178.361 176.600 -0.043 0.000 0.997 228 E CA 1.097 57.476 56.400 -0.035 0.000 0.810 228 E CB -0.132 29.546 29.700 -0.037 0.000 0.738 228 E HN 0.392 nan 8.360 nan 0.000 0.467 229 I N 1.593 122.128 120.570 -0.058 0.000 2.193 229 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 229 I C 1.924 177.992 176.117 -0.082 0.000 1.084 229 I CA 1.029 62.281 61.300 -0.081 0.000 1.365 229 I CB -1.213 36.717 38.000 -0.117 0.000 1.064 229 I HN 0.107 nan 8.210 nan 0.000 0.410 230 N N 1.384 120.037 118.700 -0.077 0.000 2.104 230 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 230 N C 1.362 176.850 175.510 -0.035 0.000 1.024 230 N CA 1.396 54.407 53.050 -0.064 0.000 0.853 230 N CB -0.391 38.065 38.487 -0.052 0.000 1.008 230 N HN 0.387 nan 8.380 nan 0.000 0.424 231 D N 0.706 121.089 120.400 -0.028 0.000 2.182 231 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 231 D C 1.877 178.175 176.300 -0.004 0.000 0.986 231 D CA 0.889 54.880 54.000 -0.015 0.000 0.847 231 D CB -0.059 40.731 40.800 -0.016 0.000 0.942 231 D HN 0.384 nan 8.370 nan 0.000 0.467 232 R N -0.055 120.443 120.500 -0.003 0.000 2.127 232 R HA 0.150 4.490 4.340 -0.000 0.000 0.217 232 R C 2.493 178.822 176.300 0.049 0.000 1.074 232 R CA 0.042 56.158 56.100 0.027 0.000 0.991 232 R CB -0.114 30.203 30.300 0.029 0.000 0.895 232 R HN 0.179 nan 8.270 nan 0.000 0.450 233 L N 1.036 122.265 121.223 0.011 0.000 2.265 233 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 233 L C 1.724 178.625 176.870 0.051 0.000 1.117 233 L CA 1.257 56.112 54.840 0.025 0.000 0.782 233 L CB -0.222 41.812 42.059 -0.041 0.000 0.914 233 L HN 0.242 nan 8.230 nan 0.000 0.441 234 E N -0.085 120.136 120.200 0.035 0.000 2.285 234 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 234 E C 1.477 178.105 176.600 0.046 0.000 0.997 234 E CA 0.712 57.132 56.400 0.034 0.000 0.845 234 E CB 0.083 29.793 29.700 0.016 0.000 0.782 234 E HN 0.423 nan 8.360 nan 0.000 0.491 235 A N 1.210 124.067 122.820 0.062 0.000 2.610 235 A HA 0.147 4.467 4.320 -0.000 0.000 0.286 235 A C 0.395 178.070 177.584 0.152 0.000 1.306 235 A CA -0.324 51.752 52.037 0.065 0.000 0.942 235 A CB 0.112 19.127 19.000 0.025 0.000 1.112 235 A HN 0.077 nan 8.150 nan 0.000 0.527 236 L N 0.000 121.321 121.223 0.163 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.967 54.840 0.211 0.000 0.813 236 L CB 0.000 42.141 42.059 0.137 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502