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 1fz9_1_F DATA FIRST_RESID 3 DATA SEQUENCE KLGIHSNDTR DAWVNKIAQL NTLEKAAEML KQFRMDHTTP FRNSYELDND DATA SEQUENCE YLWIEAKLEE KVAVLKARAF NEVDFRHKTA FGEDAKSVLD GTVAKMNAAK DATA SEQUENCE DKWEAEKIHI GFRQAYKPPI MPVNYFLDGE RQLGTRLMEL RNLNYYDTPL DATA SEQUENCE EELRKQRGVR VVHLQSPH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.596 176.600 -0.007 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 L N 2.016 123.231 121.223 -0.013 0.000 2.375 4 L HA 0.763 5.103 4.340 -0.000 0.000 0.271 4 L C 0.911 177.758 176.870 -0.038 0.000 1.107 4 L CA 0.256 55.083 54.840 -0.021 0.000 0.806 4 L CB 1.023 43.070 42.059 -0.021 0.000 1.146 4 L HN 0.851 nan 8.230 nan 0.000 0.447 5 G N 1.848 110.616 108.800 -0.054 0.000 2.523 5 G HA2 0.481 4.441 3.960 -0.000 0.000 0.291 5 G HA3 0.481 4.441 3.960 -0.000 0.000 0.291 5 G C 0.037 174.865 174.900 -0.120 0.000 1.450 5 G CA -0.542 44.507 45.100 -0.086 0.000 0.790 5 G HN 0.432 nan 8.290 nan 0.000 0.496 6 I N -1.052 119.405 120.570 -0.189 0.000 3.172 6 I HA 0.148 4.318 4.170 -0.000 0.000 0.278 6 I C 1.868 177.838 176.117 -0.246 0.000 1.174 6 I CA 0.382 61.529 61.300 -0.255 0.000 1.445 6 I CB 0.288 38.045 38.000 -0.406 0.000 1.175 6 I HN 0.618 nan 8.210 nan 0.000 0.447 7 H N -1.583 117.365 119.070 -0.203 0.000 2.681 7 H HA 0.247 4.803 4.556 0.000 0.000 0.268 7 H C 0.570 175.651 175.328 -0.412 0.000 0.967 7 H CA -0.014 55.843 56.048 -0.317 0.000 1.233 7 H CB 1.014 30.648 29.762 -0.213 0.000 1.445 7 H HN 0.011 nan 8.280 nan 0.000 0.494 8 S N 1.224 116.834 115.700 -0.150 0.000 2.779 8 S HA 0.335 4.805 4.470 -0.000 0.000 0.293 8 S C -1.453 173.084 174.600 -0.105 0.000 1.150 8 S CA -0.871 57.233 58.200 -0.159 0.000 1.057 8 S CB 0.296 63.447 63.200 -0.081 0.000 1.021 8 S HN 0.593 nan 8.310 nan 0.000 0.485 9 N N 2.522 121.166 118.700 -0.093 0.000 2.591 9 N HA 0.398 5.138 4.740 -0.000 0.000 0.263 9 N C -0.089 175.429 175.510 0.013 0.000 1.308 9 N CA -0.783 52.246 53.050 -0.036 0.000 0.837 9 N CB 0.363 38.827 38.487 -0.039 0.000 1.548 9 N HN 0.179 nan 8.380 nan 0.000 0.493 10 D N -0.330 120.087 120.400 0.029 0.000 2.126 10 D HA -0.251 4.389 4.640 -0.000 0.000 0.190 10 D C 1.479 177.838 176.300 0.098 0.000 1.001 10 D CA 2.447 56.480 54.000 0.054 0.000 0.841 10 D CB -0.495 40.329 40.800 0.040 0.000 0.949 10 D HN 0.784 nan 8.370 nan 0.000 0.446 11 T N 0.044 114.665 114.554 0.111 0.000 2.897 11 T HA -0.167 4.183 4.350 -0.000 0.000 0.271 11 T C 1.861 176.752 174.700 0.318 0.000 1.084 11 T CA 1.136 63.352 62.100 0.193 0.000 1.123 11 T CB 0.142 69.112 68.868 0.171 0.000 0.865 11 T HN 0.110 nan 8.240 nan 0.000 0.496 12 R N 0.040 120.681 120.500 0.235 0.000 2.075 12 R HA 0.081 4.421 4.340 -0.000 0.000 0.220 12 R C 2.329 178.846 176.300 0.362 0.000 1.118 12 R CA 1.188 57.484 56.100 0.327 0.000 0.986 12 R CB -0.134 30.209 30.300 0.071 0.000 0.884 12 R HN 0.407 nan 8.270 nan 0.000 0.439 13 D N 1.096 121.624 120.400 0.214 0.000 2.221 13 D HA -0.142 4.498 4.640 -0.000 0.000 0.204 13 D C 1.694 178.099 176.300 0.176 0.000 0.982 13 D CA 1.275 55.385 54.000 0.184 0.000 0.857 13 D CB -0.016 40.847 40.800 0.106 0.000 0.934 13 D HN 0.233 nan 8.370 nan 0.000 0.475 14 A N 0.246 123.168 122.820 0.171 0.000 1.902 14 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 14 A C 2.059 179.678 177.584 0.059 0.000 1.181 14 A CA 1.051 53.136 52.037 0.079 0.000 0.623 14 A CB -1.092 17.931 19.000 0.037 0.000 0.818 14 A HN 0.259 nan 8.150 nan 0.000 0.443 15 W N 0.040 121.421 121.300 0.134 0.000 2.436 15 W HA -0.064 4.596 4.660 -0.000 0.000 0.284 15 W C 2.390 178.950 176.519 0.067 0.000 1.225 15 W CA 1.753 59.169 57.345 0.119 0.000 1.271 15 W CB -0.349 29.205 29.460 0.158 0.000 1.114 15 W HN 0.272 nan 8.180 nan 0.000 0.559 16 V N -0.978 119.114 119.914 0.296 0.000 2.515 16 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 16 V C 1.865 178.021 176.094 0.104 0.000 1.058 16 V CA 2.356 64.755 62.300 0.165 0.000 1.064 16 V CB -1.250 30.676 31.823 0.172 0.000 0.675 16 V HN 0.240 nan 8.190 nan 0.000 0.461 17 N N 1.240 119.996 118.700 0.093 0.000 2.120 17 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 17 N C 1.930 177.448 175.510 0.014 0.000 1.024 17 N CA 2.191 55.266 53.050 0.042 0.000 0.852 17 N CB -0.388 38.114 38.487 0.025 0.000 1.003 17 N HN 0.644 nan 8.380 nan 0.000 0.424 18 K N 0.227 120.623 120.400 -0.006 0.000 2.025 18 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 18 K C 1.957 178.569 176.600 0.020 0.000 1.049 18 K CA 1.175 57.434 56.287 -0.047 0.000 0.933 18 K CB -0.195 32.186 32.500 -0.199 0.000 0.714 18 K HN 0.222 nan 8.250 nan 0.000 0.438 19 I N 1.340 121.962 120.570 0.085 0.000 2.335 19 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 19 I C 2.427 178.562 176.117 0.031 0.000 1.129 19 I CA 1.005 62.351 61.300 0.076 0.000 1.402 19 I CB -0.340 37.703 38.000 0.071 0.000 1.069 19 I HN 0.285 nan 8.210 nan 0.000 0.424 20 A N 1.203 124.040 122.820 0.027 0.000 1.933 20 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 20 A C 2.310 179.900 177.584 0.011 0.000 1.175 20 A CA 1.821 53.867 52.037 0.015 0.000 0.628 20 A CB -0.766 18.245 19.000 0.019 0.000 0.814 20 A HN 0.653 nan 8.150 nan 0.000 0.444 21 Q N -0.158 119.648 119.800 0.009 0.000 2.297 21 Q HA -0.012 4.328 4.340 -0.000 0.000 0.208 21 Q C 0.358 176.364 176.000 0.009 0.000 0.981 21 Q CA 0.608 56.414 55.803 0.006 0.000 0.876 21 Q CB -0.740 27.997 28.738 -0.001 0.000 0.921 21 Q HN 0.556 nan 8.270 nan 0.000 0.446 22 L N 2.880 124.111 121.223 0.013 0.000 2.453 22 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 22 L C 0.281 177.158 176.870 0.011 0.000 1.182 22 L CA 0.043 54.892 54.840 0.014 0.000 0.858 22 L CB 0.223 42.292 42.059 0.016 0.000 1.120 22 L HN 0.522 nan 8.230 nan 0.000 0.474 23 N N 0.618 119.327 118.700 0.014 0.000 2.330 23 N HA 0.011 4.751 4.740 -0.000 0.000 0.249 23 N C -0.592 174.931 175.510 0.021 0.000 1.413 23 N CA -0.279 52.780 53.050 0.014 0.000 0.817 23 N CB 0.741 39.235 38.487 0.013 0.000 1.362 23 N HN 0.584 nan 8.380 nan 0.000 0.499 24 T N -1.889 112.679 114.554 0.024 0.000 3.293 24 T HA 0.245 4.595 4.350 -0.000 0.000 0.320 24 T C 0.528 175.251 174.700 0.038 0.000 0.995 24 T CA -0.733 61.387 62.100 0.034 0.000 1.041 24 T CB 1.349 70.238 68.868 0.034 0.000 1.058 24 T HN -0.040 nan 8.240 nan 0.000 0.453 25 L N 1.867 123.118 121.223 0.046 0.000 2.450 25 L HA -0.014 4.326 4.340 -0.000 0.000 0.225 25 L C 2.097 179.008 176.870 0.068 0.000 1.145 25 L CA 1.725 56.592 54.840 0.045 0.000 0.801 25 L CB -0.764 41.332 42.059 0.063 0.000 0.924 25 L HN 0.766 nan 8.230 nan 0.000 0.447 26 E N 0.507 120.751 120.200 0.073 0.000 1.992 26 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 26 E C 2.067 178.716 176.600 0.081 0.000 1.007 26 E CA 1.704 58.153 56.400 0.082 0.000 0.857 26 E CB -0.303 29.433 29.700 0.060 0.000 0.796 26 E HN 0.536 nan 8.360 nan 0.000 0.486 27 K N 0.439 120.874 120.400 0.058 0.000 2.211 27 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 27 K C 2.084 178.723 176.600 0.065 0.000 1.050 27 K CA 0.747 57.068 56.287 0.057 0.000 0.945 27 K CB -0.073 32.452 32.500 0.043 0.000 0.732 27 K HN 0.087 nan 8.250 nan 0.000 0.451 28 A N 1.960 124.810 122.820 0.051 0.000 1.851 28 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 28 A C 2.447 180.053 177.584 0.035 0.000 1.195 28 A CA 2.106 54.161 52.037 0.031 0.000 0.622 28 A CB -0.870 18.132 19.000 0.004 0.000 0.831 28 A HN 0.326 nan 8.150 nan 0.000 0.444 29 A N -0.525 122.327 122.820 0.053 0.000 1.908 29 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 29 A C 1.990 179.721 177.584 0.245 0.000 1.181 29 A CA 2.315 54.398 52.037 0.078 0.000 0.627 29 A CB -0.530 18.529 19.000 0.099 0.000 0.818 29 A HN 0.591 nan 8.150 nan 0.000 0.445 30 E N -0.244 120.097 120.200 0.234 0.000 2.077 30 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 30 E C 1.961 178.631 176.600 0.116 0.000 0.989 30 E CA 1.738 58.233 56.400 0.159 0.000 0.800 30 E CB -0.401 29.335 29.700 0.059 0.000 0.746 30 E HN 0.590 nan 8.360 nan 0.000 0.452 31 M N -0.532 119.132 119.600 0.107 0.000 2.229 31 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 31 M C 1.833 178.215 176.300 0.136 0.000 1.063 31 M CA 1.003 56.380 55.300 0.129 0.000 1.114 31 M CB -0.022 32.662 32.600 0.140 0.000 1.387 31 M HN 0.328 nan 8.290 nan 0.000 0.420 32 L N 0.748 122.016 121.223 0.075 0.000 2.017 32 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 32 L C 2.312 179.229 176.870 0.079 0.000 1.073 32 L CA 2.011 56.867 54.840 0.025 0.000 0.745 32 L CB -0.752 41.269 42.059 -0.063 0.000 0.894 32 L HN 0.305 nan 8.230 nan 0.000 0.432 33 K N -1.381 119.074 120.400 0.092 0.000 2.103 33 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 33 K C 2.128 178.757 176.600 0.049 0.000 1.048 33 K CA 1.396 57.731 56.287 0.079 0.000 0.930 33 K CB -0.023 32.567 32.500 0.150 0.000 0.716 33 K HN 0.399 nan 8.250 nan 0.000 0.444 34 Q N -0.194 119.644 119.800 0.064 0.000 2.046 34 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 34 Q C 1.957 177.947 176.000 -0.017 0.000 0.975 34 Q CA 1.355 57.172 55.803 0.023 0.000 0.836 34 Q CB -0.407 28.363 28.738 0.053 0.000 0.896 34 Q HN 0.339 nan 8.270 nan 0.000 0.428 35 F N 1.771 121.662 119.950 -0.099 0.000 2.087 35 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 35 F C 2.365 178.034 175.800 -0.220 0.000 1.100 35 F CA 1.718 59.606 58.000 -0.186 0.000 1.226 35 F CB 0.052 38.982 39.000 -0.116 0.000 0.983 35 F HN 0.007 nan 8.300 nan 0.000 0.479 36 R N -0.888 119.668 120.500 0.094 0.000 2.092 36 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 36 R C 2.157 178.397 176.300 -0.101 0.000 1.119 36 R CA 1.556 57.666 56.100 0.017 0.000 0.970 36 R CB -0.324 30.003 30.300 0.044 0.000 0.864 36 R HN 0.289 nan 8.270 nan 0.000 0.440 37 M N 0.720 120.258 119.600 -0.105 0.000 2.175 37 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 37 M C 1.098 177.294 176.300 -0.174 0.000 1.063 37 M CA 1.579 56.818 55.300 -0.101 0.000 1.119 37 M CB -0.497 32.062 32.600 -0.068 0.000 1.377 37 M HN 0.123 nan 8.290 nan 0.000 0.415 38 D N -1.659 118.544 120.400 -0.329 0.000 2.216 38 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 38 D C 1.252 177.308 176.300 -0.406 0.000 0.960 38 D CA 1.020 54.778 54.000 -0.403 0.000 0.861 38 D CB -0.251 40.184 40.800 -0.608 0.000 0.985 38 D HN 0.563 nan 8.370 nan 0.000 0.493 39 H N -0.296 118.480 119.070 -0.489 0.000 2.652 39 H HA 0.173 4.729 4.556 0.000 0.000 0.274 39 H C 0.376 175.136 175.328 -0.948 0.000 1.021 39 H CA -0.019 55.603 56.048 -0.709 0.000 1.187 39 H CB 0.830 30.050 29.762 -0.904 0.000 1.505 39 H HN 0.004 nan 8.280 nan 0.000 0.530 40 T N -0.621 113.617 114.554 -0.526 0.000 2.907 40 T HA 0.480 4.830 4.350 -0.000 0.000 0.292 40 T C -0.069 174.453 174.700 -0.296 0.000 1.043 40 T CA -0.081 61.722 62.100 -0.495 0.000 1.003 40 T CB 2.602 71.402 68.868 -0.113 0.000 1.084 40 T HN 0.439 nan 8.240 nan 0.000 0.483 41 T N 0.171 114.587 114.554 -0.230 0.000 0.541 41 T HA -0.071 4.279 4.350 -0.000 0.000 0.774 41 T C -2.290 172.288 174.700 -0.204 0.000 0.992 41 T CA 0.079 62.064 62.100 -0.193 0.000 4.077 41 T CB -2.119 66.628 68.868 -0.201 0.000 2.303 41 T HN 0.550 nan 8.240 nan 0.000 0.398 42 P HA 0.116 nan 4.420 nan 0.000 0.223 42 P C 1.028 178.465 177.300 0.228 0.000 1.144 42 P CA 0.930 64.029 63.100 -0.002 0.000 0.783 42 P CB -0.124 31.516 31.700 -0.101 0.000 0.771 43 F N -0.293 119.668 119.950 0.019 0.000 2.732 43 F HA 0.145 4.672 4.527 -0.000 0.000 0.303 43 F C 1.471 177.243 175.800 -0.047 0.000 1.110 43 F CA -1.026 56.981 58.000 0.013 0.000 1.355 43 F CB -1.256 37.758 39.000 0.024 0.000 1.081 43 F HN -0.079 nan 8.300 nan 0.000 0.565 44 R N 0.343 120.851 120.500 0.013 0.000 2.817 44 R HA -0.066 4.274 4.340 -0.000 0.000 0.264 44 R C 0.452 176.716 176.300 -0.060 0.000 1.009 44 R CA 0.384 56.399 56.100 -0.142 0.000 1.133 44 R CB 0.027 30.072 30.300 -0.425 0.000 1.013 44 R HN 0.253 nan 8.270 nan 0.000 0.453 45 N N -0.959 117.690 118.700 -0.085 0.000 2.416 45 N HA -0.067 4.673 4.740 -0.000 0.000 0.177 45 N C -0.048 175.471 175.510 0.016 0.000 1.036 45 N CA 0.560 53.594 53.050 -0.027 0.000 0.901 45 N CB 0.318 38.771 38.487 -0.055 0.000 0.976 45 N HN 0.593 nan 8.380 nan 0.000 0.444 46 S N -1.525 114.170 115.700 -0.009 0.000 2.588 46 S HA 0.339 4.809 4.470 -0.000 0.000 0.269 46 S C -1.631 172.950 174.600 -0.031 0.000 1.157 46 S CA -0.620 57.623 58.200 0.070 0.000 0.824 46 S CB 0.575 63.835 63.200 0.099 0.000 1.126 46 S HN 0.113 nan 8.310 nan 0.000 0.464 47 Y N 1.309 121.604 120.300 -0.008 0.000 2.706 47 Y HA 0.275 4.825 4.550 0.000 0.000 0.255 47 Y C 1.769 177.650 175.900 -0.032 0.000 1.163 47 Y CA -0.121 57.960 58.100 -0.033 0.000 1.174 47 Y CB 0.529 38.983 38.460 -0.010 0.000 1.200 47 Y HN 0.824 nan 8.280 nan 0.000 0.544 48 E N -0.223 120.014 120.200 0.060 0.000 2.347 48 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 48 E C 0.848 177.429 176.600 -0.032 0.000 1.008 48 E CA 1.053 57.470 56.400 0.029 0.000 0.852 48 E CB -0.020 29.701 29.700 0.034 0.000 0.783 48 E HN 0.450 nan 8.360 nan 0.000 0.505 49 L N 1.088 122.215 121.223 -0.160 0.000 2.910 49 L HA 0.144 4.484 4.340 -0.000 0.000 0.252 49 L C 1.165 178.063 176.870 0.047 0.000 1.195 49 L CA -0.170 54.573 54.840 -0.162 0.000 1.003 49 L CB 0.183 41.907 42.059 -0.558 0.000 1.328 49 L HN 0.046 nan 8.230 nan 0.000 0.540 50 D N 1.406 121.864 120.400 0.097 0.000 2.157 50 D HA -0.252 4.388 4.640 -0.000 0.000 0.191 50 D C 1.667 178.120 176.300 0.255 0.000 1.004 50 D CA 1.710 55.860 54.000 0.250 0.000 0.854 50 D CB 0.295 41.245 40.800 0.250 0.000 0.936 50 D HN 0.170 nan 8.370 nan 0.000 0.446 51 N N -0.147 118.635 118.700 0.136 0.000 2.512 51 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 51 N C 0.246 175.785 175.510 0.048 0.000 1.073 51 N CA 0.788 53.883 53.050 0.075 0.000 0.911 51 N CB 0.253 38.765 38.487 0.042 0.000 0.964 51 N HN 0.418 nan 8.380 nan 0.000 0.447 52 D N -1.394 119.056 120.400 0.083 0.000 2.525 52 D HA -0.004 4.636 4.640 -0.000 0.000 0.231 52 D C 1.418 177.803 176.300 0.142 0.000 1.216 52 D CA -0.159 53.897 54.000 0.093 0.000 0.813 52 D CB 0.127 40.992 40.800 0.109 0.000 1.108 52 D HN 0.329 nan 8.370 nan 0.000 0.524 53 Y N 1.288 121.616 120.300 0.047 0.000 2.181 53 Y HA -0.077 4.473 4.550 -0.000 0.000 0.288 53 Y C 2.051 178.069 175.900 0.196 0.000 1.146 53 Y CA 0.953 59.122 58.100 0.116 0.000 1.164 53 Y CB -0.845 37.588 38.460 -0.046 0.000 0.982 53 Y HN -0.166 nan 8.280 nan 0.000 0.515 54 L N -1.174 119.645 121.223 -0.672 0.000 2.042 54 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 54 L C 2.471 179.291 176.870 -0.083 0.000 1.076 54 L CA 2.049 56.624 54.840 -0.441 0.000 0.749 54 L CB -0.738 41.034 42.059 -0.479 0.000 0.893 54 L HN 0.497 nan 8.230 nan 0.000 0.432 55 W N 0.789 121.983 121.300 -0.177 0.000 2.407 55 W HA -0.123 4.537 4.660 0.000 0.000 0.305 55 W C 2.333 178.773 176.519 -0.132 0.000 1.196 55 W CA 1.277 58.551 57.345 -0.119 0.000 1.311 55 W CB -0.082 29.335 29.460 -0.072 0.000 1.135 55 W HN -0.051 nan 8.180 nan 0.000 0.514 56 I N 0.391 120.983 120.570 0.037 0.000 2.226 56 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 56 I C 2.439 178.199 176.117 -0.594 0.000 1.100 56 I CA 1.990 63.122 61.300 -0.281 0.000 1.374 56 I CB -0.858 36.998 38.000 -0.240 0.000 1.057 56 I HN 0.095 nan 8.210 nan 0.000 0.413 57 E N 1.659 121.596 120.200 -0.438 0.000 2.070 57 E HA -0.294 4.056 4.350 -0.000 0.000 0.197 57 E C 2.224 178.599 176.600 -0.375 0.000 1.004 57 E CA 1.733 57.866 56.400 -0.444 0.000 0.805 57 E CB -0.063 29.649 29.700 0.020 0.000 0.744 57 E HN 0.491 nan 8.360 nan 0.000 0.451 58 A N 0.988 123.614 122.820 -0.324 0.000 1.898 58 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 58 A C 2.068 179.419 177.584 -0.389 0.000 1.181 58 A CA 1.288 53.136 52.037 -0.316 0.000 0.620 58 A CB -0.285 18.542 19.000 -0.289 0.000 0.819 58 A HN 0.062 nan 8.150 nan 0.000 0.442 59 K N -0.669 119.408 120.400 -0.538 0.000 2.280 59 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 59 K C 1.712 178.099 176.600 -0.355 0.000 1.047 59 K CA 0.760 56.736 56.287 -0.518 0.000 0.942 59 K CB -0.532 31.543 32.500 -0.709 0.000 0.739 59 K HN 0.454 nan 8.250 nan 0.000 0.457 60 L N 1.560 122.551 121.223 -0.386 0.000 2.084 60 L HA -0.052 4.288 4.340 -0.000 0.000 0.202 60 L C 1.819 178.541 176.870 -0.246 0.000 1.074 60 L CA 1.593 56.244 54.840 -0.315 0.000 0.757 60 L CB -0.335 41.445 42.059 -0.465 0.000 0.918 60 L HN 0.109 nan 8.230 nan 0.000 0.444 61 E N -0.398 119.645 120.200 -0.262 0.000 2.171 61 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 61 E C 1.890 178.376 176.600 -0.190 0.000 0.997 61 E CA 1.571 57.839 56.400 -0.221 0.000 0.810 61 E CB -0.153 29.416 29.700 -0.219 0.000 0.738 61 E HN 0.622 nan 8.360 nan 0.000 0.467 62 E N 0.907 120.992 120.200 -0.191 0.000 2.023 62 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 62 E C 2.083 178.610 176.600 -0.122 0.000 1.003 62 E CA 1.183 57.491 56.400 -0.152 0.000 0.809 62 E CB -0.102 29.498 29.700 -0.165 0.000 0.755 62 E HN -0.052 nan 8.360 nan 0.000 0.449 63 K N 1.113 121.439 120.400 -0.122 0.000 2.103 63 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 63 K C 1.905 178.454 176.600 -0.084 0.000 1.048 63 K CA 1.033 57.268 56.287 -0.086 0.000 0.930 63 K CB -0.397 32.059 32.500 -0.075 0.000 0.716 63 K HN -0.016 nan 8.250 nan 0.000 0.444 64 V N 0.443 120.288 119.914 -0.114 0.000 2.626 64 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 64 V C 2.259 178.263 176.094 -0.150 0.000 1.067 64 V CA 1.695 63.917 62.300 -0.130 0.000 1.081 64 V CB -0.705 31.017 31.823 -0.167 0.000 0.686 64 V HN 0.453 nan 8.190 nan 0.000 0.468 65 A N -0.089 122.649 122.820 -0.136 0.000 1.872 65 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 65 A C 2.386 179.950 177.584 -0.034 0.000 1.187 65 A CA 1.703 53.673 52.037 -0.112 0.000 0.614 65 A CB -0.649 18.298 19.000 -0.089 0.000 0.826 65 A HN 0.286 nan 8.150 nan 0.000 0.442 66 V N 0.455 120.351 119.914 -0.029 0.000 2.332 66 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 66 V C 2.598 178.702 176.094 0.016 0.000 1.055 66 V CA 2.117 64.417 62.300 -0.000 0.000 1.038 66 V CB -0.803 31.011 31.823 -0.016 0.000 0.651 66 V HN 0.556 nan 8.190 nan 0.000 0.450 67 L N -0.257 120.962 121.223 -0.006 0.000 2.027 67 L HA -0.175 4.164 4.340 -0.000 0.000 0.206 67 L C 2.566 179.453 176.870 0.029 0.000 1.074 67 L CA 1.933 56.780 54.840 0.012 0.000 0.745 67 L CB -0.710 41.348 42.059 -0.002 0.000 0.898 67 L HN 0.289 nan 8.230 nan 0.000 0.433 68 K N 0.645 121.015 120.400 -0.050 0.000 2.280 68 K HA -0.161 4.159 4.320 -0.000 0.000 0.202 68 K C 1.983 178.611 176.600 0.047 0.000 1.047 68 K CA 1.178 57.366 56.287 -0.164 0.000 0.942 68 K CB 0.045 32.260 32.500 -0.475 0.000 0.739 68 K HN 0.290 nan 8.250 nan 0.000 0.457 69 A N 1.155 124.099 122.820 0.206 0.000 1.930 69 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 69 A C 1.950 179.660 177.584 0.210 0.000 1.176 69 A CA 0.711 52.972 52.037 0.374 0.000 0.632 69 A CB -0.172 18.974 19.000 0.243 0.000 0.819 69 A HN 0.279 nan 8.150 nan 0.000 0.445 70 R N -0.617 119.969 120.500 0.142 0.000 2.161 70 R HA 0.146 4.486 4.340 -0.000 0.000 0.213 70 R C 1.134 177.520 176.300 0.143 0.000 1.055 70 R CA 0.856 57.020 56.100 0.107 0.000 0.996 70 R CB -0.116 30.225 30.300 0.068 0.000 0.901 70 R HN 0.387 nan 8.270 nan 0.000 0.456 71 A N 0.488 123.428 122.820 0.200 0.000 3.003 71 A HA 0.369 4.689 4.320 -0.000 0.000 0.301 71 A C -0.837 177.010 177.584 0.439 0.000 1.280 71 A CA -0.202 51.978 52.037 0.238 0.000 0.973 71 A CB 0.017 19.136 19.000 0.199 0.000 1.110 71 A HN 0.099 nan 8.150 nan 0.000 0.590 72 F N 0.413 120.431 119.950 0.113 0.000 2.628 72 F HA 0.319 4.847 4.527 0.000 0.000 0.309 72 F C -0.420 175.468 175.800 0.146 0.000 1.108 72 F CA -1.350 56.736 58.000 0.143 0.000 0.971 72 F CB 1.600 40.730 39.000 0.217 0.000 1.279 72 F HN 0.373 nan 8.300 nan 0.000 0.441 73 N N 2.850 121.644 118.700 0.156 0.000 2.508 73 N HA 0.154 4.894 4.740 -0.000 0.000 0.285 73 N C 0.491 176.133 175.510 0.221 0.000 1.144 73 N CA -0.240 52.886 53.050 0.127 0.000 0.978 73 N CB 1.213 39.720 38.487 0.033 0.000 1.180 73 N HN 0.786 nan 8.380 nan 0.000 0.484 74 E N 0.521 120.813 120.200 0.153 0.000 2.108 74 E HA -0.187 4.163 4.350 -0.000 0.000 0.203 74 E C 1.595 178.349 176.600 0.257 0.000 1.022 74 E CA 1.782 58.280 56.400 0.164 0.000 0.823 74 E CB -0.214 29.530 29.700 0.073 0.000 0.744 74 E HN 0.474 nan 8.360 nan 0.000 0.456 75 V N 2.044 122.078 119.914 0.201 0.000 2.343 75 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 75 V C 1.843 178.155 176.094 0.364 0.000 1.051 75 V CA 2.013 64.451 62.300 0.230 0.000 1.036 75 V CB -0.451 31.413 31.823 0.069 0.000 0.654 75 V HN 0.181 nan 8.190 nan 0.000 0.451 76 D N -0.582 119.983 120.400 0.275 0.000 2.137 76 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 76 D C 1.901 178.558 176.300 0.594 0.000 0.970 76 D CA 0.932 55.112 54.000 0.300 0.000 0.837 76 D CB -0.299 40.435 40.800 -0.111 0.000 0.981 76 D HN 0.424 nan 8.370 nan 0.000 0.475 77 F N 2.186 122.458 119.950 0.537 0.000 2.271 77 F HA -0.196 4.331 4.527 -0.000 0.000 0.302 77 F C 1.837 177.735 175.800 0.163 0.000 1.063 77 F CA 1.265 59.480 58.000 0.358 0.000 1.362 77 F CB 0.215 39.344 39.000 0.215 0.000 1.060 77 F HN -0.033 nan 8.300 nan 0.000 0.521 78 R N -2.260 118.466 120.500 0.377 0.000 2.535 78 R HA 0.216 4.556 4.340 -0.000 0.000 0.323 78 R C -0.052 176.160 176.300 -0.146 0.000 0.979 78 R CA 0.214 56.385 56.100 0.119 0.000 1.120 78 R CB -0.425 29.925 30.300 0.083 0.000 1.306 78 R HN 0.351 nan 8.270 nan 0.000 0.540 79 H N -0.298 118.914 119.070 0.238 0.000 3.899 79 H HA 0.297 4.853 4.556 0.000 0.000 0.260 79 H C -0.684 174.668 175.328 0.040 0.000 1.122 79 H CA -0.306 55.840 56.048 0.163 0.000 1.165 79 H CB 1.046 30.902 29.762 0.156 0.000 1.503 79 H HN -0.034 nan 8.280 nan 0.000 0.671 80 K N 2.263 122.812 120.400 0.247 0.000 2.244 80 K HA 0.312 4.632 4.320 -0.000 0.000 0.260 80 K C -0.060 176.686 176.600 0.243 0.000 0.951 80 K CA -0.506 55.926 56.287 0.240 0.000 0.826 80 K CB 1.385 34.042 32.500 0.263 0.000 1.108 80 K HN 0.186 nan 8.250 nan 0.000 0.433 81 T N 0.460 115.091 114.554 0.128 0.000 2.766 81 T HA 0.171 4.521 4.350 -0.000 0.000 0.295 81 T C 1.314 176.007 174.700 -0.011 0.000 1.024 81 T CA -0.002 62.088 62.100 -0.017 0.000 1.018 81 T CB 1.223 70.103 68.868 0.021 0.000 1.002 81 T HN 0.594 nan 8.240 nan 0.000 0.532 82 A N 0.123 122.734 122.820 -0.350 0.000 2.172 82 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 82 A C 1.836 179.424 177.584 0.006 0.000 1.154 82 A CA 0.690 52.515 52.037 -0.354 0.000 0.701 82 A CB -1.075 17.606 19.000 -0.532 0.000 0.789 82 A HN 0.857 nan 8.150 nan 0.000 0.465 83 F N -1.714 118.286 119.950 0.084 0.000 2.387 83 F HA 0.275 4.802 4.527 -0.000 0.000 0.294 83 F C 2.104 177.976 175.800 0.120 0.000 1.093 83 F CA 0.546 58.595 58.000 0.082 0.000 1.420 83 F CB 0.356 39.386 39.000 0.050 0.000 1.086 83 F HN 0.416 nan 8.300 nan 0.000 0.531 84 G N 0.043 109.046 108.800 0.338 0.000 2.367 84 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.181 84 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.181 84 G C -0.074 174.929 174.900 0.171 0.000 1.000 84 G CA -0.597 44.634 45.100 0.217 0.000 0.693 84 G HN 0.254 nan 8.290 nan 0.000 0.480 85 E N 0.535 120.864 120.200 0.214 0.000 2.425 85 E HA 0.367 4.717 4.350 -0.000 0.000 0.258 85 E C -0.503 176.157 176.600 0.099 0.000 1.151 85 E CA 0.201 56.700 56.400 0.165 0.000 0.958 85 E CB 0.646 30.494 29.700 0.246 0.000 0.968 85 E HN 0.253 nan 8.360 nan 0.000 0.451 86 D N 0.091 120.518 120.400 0.044 0.000 2.396 86 D HA 0.252 4.892 4.640 -0.000 0.000 0.225 86 D C 0.579 176.805 176.300 -0.123 0.000 1.121 86 D CA 0.126 54.118 54.000 -0.013 0.000 0.853 86 D CB 0.826 41.621 40.800 -0.009 0.000 1.043 86 D HN 0.479 nan 8.370 nan 0.000 0.500 87 A N 5.067 127.750 122.820 -0.230 0.000 1.893 87 A HA -0.358 3.962 4.320 -0.000 0.000 0.222 87 A C 2.012 179.201 177.584 -0.659 0.000 1.309 87 A CA 2.256 53.974 52.037 -0.532 0.000 0.681 87 A CB -0.742 17.692 19.000 -0.943 0.000 0.842 87 A HN 0.704 nan 8.150 nan 0.000 0.468 88 K N -0.268 119.670 120.400 -0.771 0.000 2.001 88 K HA -0.230 4.090 4.320 -0.000 0.000 0.214 88 K C 2.306 178.831 176.600 -0.127 0.000 1.050 88 K CA 2.460 58.565 56.287 -0.303 0.000 0.934 88 K CB -0.358 32.160 32.500 0.030 0.000 0.718 88 K HN 0.660 nan 8.250 nan 0.000 0.443 89 S N 0.313 115.954 115.700 -0.099 0.000 2.380 89 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 89 S C 2.076 176.631 174.600 -0.075 0.000 1.043 89 S CA 1.824 59.991 58.200 -0.055 0.000 1.038 89 S CB -1.025 62.157 63.200 -0.030 0.000 0.872 89 S HN 0.183 nan 8.310 nan 0.000 0.456 90 V N 2.435 122.274 119.914 -0.125 0.000 2.261 90 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 90 V C 2.480 178.468 176.094 -0.176 0.000 1.047 90 V CA 1.766 63.959 62.300 -0.178 0.000 1.015 90 V CB -1.077 30.514 31.823 -0.387 0.000 0.642 90 V HN 0.504 nan 8.190 nan 0.000 0.446 91 L N 1.160 122.291 121.223 -0.155 0.000 1.997 91 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 91 L C 1.901 178.686 176.870 -0.142 0.000 1.074 91 L CA 2.546 57.308 54.840 -0.130 0.000 0.763 91 L CB -1.167 40.903 42.059 0.018 0.000 0.890 91 L HN 0.391 nan 8.230 nan 0.000 0.434 92 D N -0.472 119.881 120.400 -0.079 0.000 2.219 92 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 92 D C 2.115 178.371 176.300 -0.073 0.000 0.970 92 D CA 1.234 55.196 54.000 -0.063 0.000 0.851 92 D CB -0.399 40.386 40.800 -0.025 0.000 0.943 92 D HN 0.572 nan 8.370 nan 0.000 0.488 93 G N -0.183 108.573 108.800 -0.074 0.000 2.394 93 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.214 93 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.214 93 G C 1.682 176.539 174.900 -0.071 0.000 1.176 93 G CA 0.981 46.050 45.100 -0.052 0.000 0.786 93 G HN 0.191 nan 8.290 nan 0.000 0.533 94 T N 0.991 115.470 114.554 -0.124 0.000 2.833 94 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 94 T C 2.455 177.028 174.700 -0.213 0.000 1.054 94 T CA 1.154 63.148 62.100 -0.176 0.000 1.135 94 T CB -0.080 68.574 68.868 -0.356 0.000 0.869 94 T HN 0.071 nan 8.240 nan 0.000 0.466 95 V N 1.314 121.099 119.914 -0.214 0.000 2.591 95 V HA 0.018 4.138 4.120 -0.000 0.000 0.249 95 V C 2.817 178.846 176.094 -0.108 0.000 1.053 95 V CA 1.171 63.362 62.300 -0.181 0.000 1.068 95 V CB -1.030 30.693 31.823 -0.166 0.000 0.689 95 V HN 0.493 nan 8.190 nan 0.000 0.462 96 A N 0.098 122.869 122.820 -0.082 0.000 1.902 96 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 96 A C 2.334 179.895 177.584 -0.038 0.000 1.181 96 A CA 2.151 54.158 52.037 -0.049 0.000 0.623 96 A CB -0.405 18.574 19.000 -0.035 0.000 0.818 96 A HN 0.479 nan 8.150 nan 0.000 0.443 97 K N -1.394 118.983 120.400 -0.038 0.000 2.103 97 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 97 K C 2.043 178.631 176.600 -0.020 0.000 1.052 97 K CA 1.578 57.855 56.287 -0.018 0.000 0.945 97 K CB -0.198 32.300 32.500 -0.003 0.000 0.722 97 K HN 0.377 nan 8.250 nan 0.000 0.443 98 M N 1.643 121.214 119.600 -0.049 0.000 2.117 98 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 98 M C 1.074 177.354 176.300 -0.034 0.000 1.065 98 M CA 1.685 56.956 55.300 -0.048 0.000 1.114 98 M CB -0.274 32.265 32.600 -0.103 0.000 1.361 98 M HN 0.082 nan 8.290 nan 0.000 0.408 99 N N 0.036 118.712 118.700 -0.040 0.000 2.571 99 N HA 0.052 4.792 4.740 -0.000 0.000 0.189 99 N C 1.237 176.738 175.510 -0.014 0.000 1.154 99 N CA 0.980 54.013 53.050 -0.029 0.000 0.907 99 N CB -0.035 38.432 38.487 -0.033 0.000 0.977 99 N HN 0.543 nan 8.380 nan 0.000 0.449 100 A N 0.813 123.628 122.820 -0.009 0.000 1.924 100 A HA 0.376 4.696 4.320 -0.000 0.000 0.211 100 A C 1.159 178.750 177.584 0.012 0.000 1.198 100 A CA 0.242 52.281 52.037 0.002 0.000 0.657 100 A CB -0.429 18.574 19.000 0.004 0.000 0.852 100 A HN 0.203 nan 8.150 nan 0.000 0.454 101 A N 0.850 123.680 122.820 0.017 0.000 2.615 101 A HA 0.114 4.434 4.320 -0.000 0.000 0.240 101 A C 0.790 178.393 177.584 0.032 0.000 1.003 101 A CA 0.458 52.514 52.037 0.032 0.000 0.778 101 A CB 0.171 19.193 19.000 0.036 0.000 0.907 101 A HN 0.322 nan 8.150 nan 0.000 0.507 102 K N 1.335 121.762 120.400 0.046 0.000 2.444 102 K HA 0.105 4.425 4.320 -0.000 0.000 0.193 102 K C -0.270 176.365 176.600 0.058 0.000 1.024 102 K CA 0.911 57.226 56.287 0.046 0.000 1.077 102 K CB -0.204 32.326 32.500 0.050 0.000 0.833 102 K HN 0.966 nan 8.250 nan 0.000 0.517 103 D N -1.854 118.584 120.400 0.064 0.000 2.764 103 D HA -0.023 4.617 4.640 -0.000 0.000 0.293 103 D C 0.580 176.881 176.300 0.003 0.000 1.287 103 D CA -0.733 53.302 54.000 0.057 0.000 0.768 103 D CB 0.560 41.451 40.800 0.153 0.000 1.288 103 D HN -0.116 nan 8.370 nan 0.000 0.426 104 K N -0.099 120.223 120.400 -0.130 0.000 2.103 104 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 104 K C 1.116 177.574 176.600 -0.237 0.000 1.048 104 K CA 1.153 57.280 56.287 -0.266 0.000 0.930 104 K CB -0.433 31.760 32.500 -0.512 0.000 0.716 104 K HN 0.531 nan 8.250 nan 0.000 0.444 105 W N 1.831 123.159 121.300 0.046 0.000 2.358 105 W HA -0.073 4.587 4.660 -0.000 0.000 0.303 105 W C 2.420 178.978 176.519 0.064 0.000 1.208 105 W CA 1.112 58.489 57.345 0.055 0.000 1.274 105 W CB -0.101 29.379 29.460 0.033 0.000 1.138 105 W HN 0.296 nan 8.180 nan 0.000 0.515 106 E N 0.335 120.679 120.200 0.240 0.000 2.028 106 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 106 E C 2.386 179.065 176.600 0.132 0.000 0.984 106 E CA 1.094 57.593 56.400 0.164 0.000 0.800 106 E CB -0.331 29.441 29.700 0.120 0.000 0.758 106 E HN 0.127 nan 8.360 nan 0.000 0.448 107 A N 1.678 124.551 122.820 0.089 0.000 1.903 107 A HA -0.336 3.984 4.320 -0.000 0.000 0.219 107 A C 2.058 179.712 177.584 0.117 0.000 1.191 107 A CA 2.198 54.279 52.037 0.072 0.000 0.638 107 A CB -0.889 18.127 19.000 0.027 0.000 0.823 107 A HN 0.509 nan 8.150 nan 0.000 0.451 108 E N -0.477 119.789 120.200 0.110 0.000 2.086 108 E HA -0.326 4.024 4.350 -0.000 0.000 0.200 108 E C 1.989 178.737 176.600 0.246 0.000 1.012 108 E CA 1.939 58.427 56.400 0.147 0.000 0.812 108 E CB -0.157 29.629 29.700 0.143 0.000 0.743 108 E HN 0.456 nan 8.360 nan 0.000 0.453 109 K N 0.415 120.982 120.400 0.277 0.000 2.211 109 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 109 K C 1.908 178.665 176.600 0.263 0.000 1.050 109 K CA 0.978 57.454 56.287 0.315 0.000 0.945 109 K CB -0.104 32.529 32.500 0.223 0.000 0.732 109 K HN 0.281 nan 8.250 nan 0.000 0.451 110 I N -0.395 120.301 120.570 0.211 0.000 2.353 110 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 110 I C 2.306 178.570 176.117 0.245 0.000 1.119 110 I CA 0.903 62.314 61.300 0.186 0.000 1.417 110 I CB -0.351 37.709 38.000 0.099 0.000 1.078 110 I HN 0.301 nan 8.210 nan 0.000 0.421 111 H N 1.650 120.803 119.070 0.139 0.000 2.307 111 H HA -0.031 4.525 4.556 0.000 0.000 0.303 111 H C 2.262 177.726 175.328 0.228 0.000 1.073 111 H CA 1.720 57.860 56.048 0.153 0.000 1.338 111 H CB -0.088 29.718 29.762 0.073 0.000 1.389 111 H HN 0.214 nan 8.280 nan 0.000 0.503 112 I N -0.099 120.686 120.570 0.357 0.000 2.226 112 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 112 I C 2.811 179.090 176.117 0.270 0.000 1.100 112 I CA 1.234 62.667 61.300 0.221 0.000 1.374 112 I CB -0.595 37.446 38.000 0.068 0.000 1.057 112 I HN 0.279 nan 8.210 nan 0.000 0.413 113 G N 0.602 109.589 108.800 0.312 0.000 2.422 113 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 113 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 113 G C 1.589 176.674 174.900 0.309 0.000 1.146 113 G CA 0.361 45.626 45.100 0.275 0.000 0.769 113 G HN 0.311 nan 8.290 nan 0.000 0.547 114 F N 1.884 121.981 119.950 0.245 0.000 2.095 114 F HA -0.061 4.465 4.527 -0.000 0.000 0.298 114 F C 2.821 178.862 175.800 0.402 0.000 1.104 114 F CA 1.633 59.821 58.000 0.314 0.000 1.232 114 F CB -0.259 38.845 39.000 0.174 0.000 0.987 114 F HN 0.020 nan 8.300 nan 0.000 0.475 115 R N -0.025 120.635 120.500 0.267 0.000 2.080 115 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 115 R C 2.261 178.626 176.300 0.109 0.000 1.137 115 R CA 1.966 58.229 56.100 0.272 0.000 0.943 115 R CB -0.804 29.697 30.300 0.334 0.000 0.846 115 R HN 0.438 nan 8.270 nan 0.000 0.431 116 Q N -0.084 119.771 119.800 0.092 0.000 2.152 116 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 116 Q C 2.063 178.038 176.000 -0.041 0.000 0.985 116 Q CA 1.750 57.570 55.803 0.029 0.000 0.863 116 Q CB -0.101 28.667 28.738 0.050 0.000 0.904 116 Q HN 0.403 nan 8.270 nan 0.000 0.422 117 A N -0.177 122.593 122.820 -0.084 0.000 1.844 117 A HA -0.073 4.247 4.320 -0.000 0.000 0.212 117 A C 1.272 178.609 177.584 -0.412 0.000 1.221 117 A CA 0.803 52.681 52.037 -0.265 0.000 0.607 117 A CB -0.548 18.206 19.000 -0.411 0.000 0.878 117 A HN 0.390 nan 8.150 nan 0.000 0.451 118 Y N 0.228 120.411 120.300 -0.194 0.000 2.457 118 Y HA 0.237 4.787 4.550 -0.000 0.000 0.263 118 Y C 0.880 176.441 175.900 -0.565 0.000 1.164 118 Y CA -0.125 57.800 58.100 -0.292 0.000 1.274 118 Y CB -0.072 38.248 38.460 -0.233 0.000 1.097 118 Y HN 0.152 nan 8.280 nan 0.000 0.523 119 K N 2.744 122.786 120.400 -0.597 0.000 2.511 119 K HA -0.010 4.310 4.320 -0.000 0.000 0.280 119 K C -2.574 173.530 176.600 -0.828 0.000 1.008 119 K CA -1.430 54.120 56.287 -1.229 0.000 1.050 119 K CB 0.346 32.501 32.500 -0.575 0.000 0.889 119 K HN -0.028 nan 8.250 nan 0.000 0.484 120 P HA -0.060 nan 4.420 nan 0.000 0.269 120 P C -2.219 174.852 177.300 -0.382 0.000 1.211 120 P CA -0.854 61.951 63.100 -0.492 0.000 0.781 120 P CB 0.193 31.670 31.700 -0.372 0.000 0.877 121 P HA 0.002 nan 4.420 nan 0.000 0.258 121 P C 0.684 177.731 177.300 -0.422 0.000 1.319 121 P CA 0.417 63.310 63.100 -0.345 0.000 0.785 121 P CB -0.098 31.427 31.700 -0.292 0.000 1.252 122 I N -0.208 120.096 120.570 -0.442 0.000 2.185 122 I HA 0.043 4.213 4.170 -0.000 0.000 0.235 122 I C 1.700 177.579 176.117 -0.396 0.000 1.069 122 I CA 0.841 61.831 61.300 -0.517 0.000 1.354 122 I CB -0.523 37.135 38.000 -0.569 0.000 1.093 122 I HN 0.014 nan 8.210 nan 0.000 0.411 123 M N 1.176 120.612 119.600 -0.274 0.000 2.288 123 M HA 0.318 4.798 4.480 -0.000 0.000 0.334 123 M C -2.337 173.891 176.300 -0.119 0.000 1.150 123 M CA -1.580 53.653 55.300 -0.112 0.000 1.118 123 M CB 1.370 34.018 32.600 0.080 0.000 1.501 123 M HN -0.192 nan 8.290 nan 0.000 0.462 124 P HA -0.022 nan 4.420 nan 0.000 0.271 124 P C 0.808 178.175 177.300 0.112 0.000 1.220 124 P CA -0.318 62.790 63.100 0.012 0.000 0.768 124 P CB 0.522 32.304 31.700 0.138 0.000 0.848 125 V N 1.682 121.623 119.914 0.046 0.000 2.317 125 V HA -0.355 3.765 4.120 -0.000 0.000 0.251 125 V C 1.700 177.881 176.094 0.145 0.000 1.065 125 V CA 2.062 64.425 62.300 0.105 0.000 1.049 125 V CB -1.308 30.545 31.823 0.051 0.000 0.651 125 V HN 0.418 nan 8.190 nan 0.000 0.450 126 N N 0.189 118.926 118.700 0.062 0.000 2.061 126 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 126 N C 1.795 177.282 175.510 -0.039 0.000 1.030 126 N CA 2.575 55.599 53.050 -0.044 0.000 0.856 126 N CB -0.574 37.798 38.487 -0.193 0.000 1.023 126 N HN 0.741 nan 8.380 nan 0.000 0.424 127 Y N -0.364 119.974 120.300 0.063 0.000 2.286 127 Y HA -0.043 4.507 4.550 -0.000 0.000 0.293 127 Y C 2.202 178.192 175.900 0.151 0.000 1.124 127 Y CA 0.355 58.501 58.100 0.075 0.000 1.178 127 Y CB -0.524 37.975 38.460 0.065 0.000 1.010 127 Y HN -0.062 nan 8.280 nan 0.000 0.536 128 F N 0.684 120.769 119.950 0.225 0.000 2.065 128 F HA -0.267 4.259 4.527 -0.000 0.000 0.298 128 F C 1.887 177.808 175.800 0.201 0.000 1.112 128 F CA 1.708 59.841 58.000 0.222 0.000 1.212 128 F CB -0.646 38.414 39.000 0.100 0.000 0.975 128 F HN -0.087 nan 8.300 nan 0.000 0.476 129 L N -0.459 120.858 121.223 0.157 0.000 2.201 129 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 129 L C 2.082 178.940 176.870 -0.021 0.000 1.105 129 L CA 1.291 56.152 54.840 0.034 0.000 0.775 129 L CB -0.804 41.305 42.059 0.083 0.000 0.913 129 L HN 0.143 nan 8.230 nan 0.000 0.440 130 D N 0.459 120.859 120.400 -0.000 0.000 2.144 130 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 130 D C 2.102 178.355 176.300 -0.077 0.000 0.978 130 D CA 1.433 55.413 54.000 -0.034 0.000 0.833 130 D CB 0.049 40.832 40.800 -0.027 0.000 0.961 130 D HN 0.193 nan 8.370 nan 0.000 0.470 131 G N 0.050 108.792 108.800 -0.096 0.000 2.414 131 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.215 131 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.215 131 G C 1.612 176.329 174.900 -0.306 0.000 1.188 131 G CA 0.831 45.772 45.100 -0.264 0.000 0.783 131 G HN 0.313 nan 8.290 nan 0.000 0.537 132 E N 0.447 120.495 120.200 -0.255 0.000 2.187 132 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 132 E C 2.319 178.862 176.600 -0.094 0.000 1.004 132 E CA 1.415 57.708 56.400 -0.179 0.000 0.813 132 E CB -0.215 29.413 29.700 -0.120 0.000 0.736 132 E HN 0.518 nan 8.360 nan 0.000 0.468 133 R N -0.313 120.131 120.500 -0.093 0.000 2.062 133 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 133 R C 2.349 178.602 176.300 -0.078 0.000 1.136 133 R CA 1.846 57.909 56.100 -0.061 0.000 0.948 133 R CB -0.150 30.117 30.300 -0.053 0.000 0.845 133 R HN 0.271 nan 8.270 nan 0.000 0.430 134 Q N 0.234 119.962 119.800 -0.120 0.000 2.083 134 Q HA -0.079 4.261 4.340 -0.000 0.000 0.198 134 Q C 2.319 178.228 176.000 -0.153 0.000 0.969 134 Q CA 1.393 57.122 55.803 -0.124 0.000 0.838 134 Q CB -0.017 28.639 28.738 -0.138 0.000 0.900 134 Q HN 0.356 nan 8.270 nan 0.000 0.436 135 L N -0.036 121.028 121.223 -0.265 0.000 2.017 135 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 135 L C 2.430 179.239 176.870 -0.101 0.000 1.073 135 L CA 1.251 55.884 54.840 -0.344 0.000 0.745 135 L CB -0.880 40.700 42.059 -0.799 0.000 0.894 135 L HN 0.356 nan 8.230 nan 0.000 0.432 136 G N -0.957 107.847 108.800 0.008 0.000 2.432 136 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 136 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 136 G C 1.581 176.518 174.900 0.061 0.000 1.135 136 G CA 1.221 46.434 45.100 0.189 0.000 0.767 136 G HN 0.286 nan 8.290 nan 0.000 0.550 137 T N 0.301 114.857 114.554 0.003 0.000 2.821 137 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 137 T C 2.398 177.088 174.700 -0.015 0.000 1.046 137 T CA 1.375 63.466 62.100 -0.014 0.000 1.139 137 T CB -0.028 68.822 68.868 -0.030 0.000 0.871 137 T HN 0.310 nan 8.240 nan 0.000 0.454 138 R N 0.976 121.464 120.500 -0.020 0.000 2.062 138 R HA 0.051 4.391 4.340 -0.000 0.000 0.231 138 R C 2.214 178.511 176.300 -0.005 0.000 1.136 138 R CA 1.100 57.188 56.100 -0.020 0.000 0.948 138 R CB -1.130 29.150 30.300 -0.034 0.000 0.845 138 R HN 0.259 nan 8.270 nan 0.000 0.430 139 L N 0.532 121.771 121.223 0.026 0.000 1.997 139 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 139 L C 2.142 179.002 176.870 -0.017 0.000 1.074 139 L CA 2.184 57.038 54.840 0.024 0.000 0.763 139 L CB -0.549 41.562 42.059 0.086 0.000 0.890 139 L HN 0.380 nan 8.230 nan 0.000 0.434 140 M N -1.263 118.329 119.600 -0.013 0.000 2.080 140 M HA -0.243 4.237 4.480 -0.000 0.000 0.260 140 M C 2.176 178.453 176.300 -0.039 0.000 1.068 140 M CA 1.961 57.240 55.300 -0.035 0.000 1.109 140 M CB -0.649 31.931 32.600 -0.034 0.000 1.342 140 M HN 0.315 nan 8.290 nan 0.000 0.405 141 E N 0.611 120.793 120.200 -0.030 0.000 2.070 141 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 141 E C 2.026 178.608 176.600 -0.030 0.000 1.004 141 E CA 1.341 57.724 56.400 -0.028 0.000 0.805 141 E CB -0.215 29.472 29.700 -0.023 0.000 0.744 141 E HN 0.483 nan 8.360 nan 0.000 0.451 142 L N 0.056 121.257 121.223 -0.036 0.000 2.005 142 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 142 L C 2.671 179.501 176.870 -0.067 0.000 1.072 142 L CA 1.064 55.875 54.840 -0.048 0.000 0.744 142 L CB -0.393 41.632 42.059 -0.057 0.000 0.895 142 L HN 0.041 nan 8.230 nan 0.000 0.433 143 R N 0.521 120.971 120.500 -0.083 0.000 2.094 143 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 143 R C 1.733 178.048 176.300 0.024 0.000 1.137 143 R CA 2.070 58.122 56.100 -0.080 0.000 0.943 143 R CB -0.523 29.735 30.300 -0.069 0.000 0.850 143 R HN 0.519 nan 8.270 nan 0.000 0.433 144 N N 0.523 119.221 118.700 -0.003 0.000 2.575 144 N HA -0.061 4.679 4.740 -0.000 0.000 0.192 144 N C -0.379 175.137 175.510 0.010 0.000 1.200 144 N CA -0.353 52.683 53.050 -0.025 0.000 0.897 144 N CB 0.112 38.532 38.487 -0.113 0.000 0.990 144 N HN 0.001 nan 8.380 nan 0.000 0.449 145 L N 1.934 123.167 121.223 0.016 0.000 2.283 145 L HA 0.189 4.529 4.340 -0.000 0.000 0.287 145 L C -0.303 176.592 176.870 0.041 0.000 1.073 145 L CA -0.084 54.769 54.840 0.022 0.000 0.822 145 L CB 0.055 42.117 42.059 0.005 0.000 1.186 145 L HN 0.120 nan 8.230 nan 0.000 0.436 146 N N 3.937 122.678 118.700 0.068 0.000 2.714 146 N HA -0.332 4.408 4.740 -0.000 0.000 0.253 146 N C 0.597 176.150 175.510 0.071 0.000 1.024 146 N CA 1.151 54.253 53.050 0.086 0.000 0.726 146 N CB -1.372 37.150 38.487 0.060 0.000 0.908 146 N HN 0.801 nan 8.380 nan 0.000 0.542 147 Y N -0.050 120.180 120.300 -0.118 0.000 2.256 147 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 147 Y C 1.457 177.119 175.900 -0.395 0.000 1.155 147 Y CA 1.851 59.748 58.100 -0.338 0.000 1.203 147 Y CB -0.032 38.076 38.460 -0.587 0.000 0.980 147 Y HN 0.421 nan 8.280 nan 0.000 0.530 148 Y N -1.519 118.837 120.300 0.093 0.000 2.444 148 Y HA 0.078 4.628 4.550 0.000 0.000 0.249 148 Y C 1.806 177.710 175.900 0.007 0.000 1.134 148 Y CA -0.097 58.017 58.100 0.022 0.000 1.261 148 Y CB -0.016 38.495 38.460 0.084 0.000 1.143 148 Y HN 0.024 nan 8.280 nan 0.000 0.523 149 D N 0.239 120.722 120.400 0.138 0.000 2.178 149 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 149 D C 0.426 176.762 176.300 0.060 0.000 0.980 149 D CA 1.174 55.230 54.000 0.093 0.000 0.842 149 D CB -0.239 40.606 40.800 0.075 0.000 0.948 149 D HN 0.139 nan 8.370 nan 0.000 0.472 150 T N 3.533 118.108 114.554 0.035 0.000 2.738 150 T HA 0.232 4.582 4.350 -0.000 0.000 0.293 150 T C -2.266 172.449 174.700 0.027 0.000 0.913 150 T CA -1.225 60.894 62.100 0.031 0.000 1.103 150 T CB 1.291 70.179 68.868 0.033 0.000 0.880 150 T HN -0.072 nan 8.240 nan 0.000 0.526 151 P HA 0.091 nan 4.420 nan 0.000 0.266 151 P C 1.145 178.459 177.300 0.022 0.000 1.193 151 P CA -0.213 62.905 63.100 0.030 0.000 0.770 151 P CB 0.542 32.257 31.700 0.025 0.000 0.836 152 L N 1.284 122.520 121.223 0.022 0.000 2.043 152 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 152 L C 2.037 178.915 176.870 0.013 0.000 1.075 152 L CA 1.749 56.599 54.840 0.016 0.000 0.752 152 L CB -0.728 41.342 42.059 0.018 0.000 0.891 152 L HN 0.399 nan 8.230 nan 0.000 0.432 153 E N 0.204 120.410 120.200 0.010 0.000 2.033 153 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 153 E C 2.014 178.616 176.600 0.003 0.000 1.011 153 E CA 1.709 58.111 56.400 0.004 0.000 0.815 153 E CB -0.256 29.445 29.700 0.002 0.000 0.755 153 E HN 0.468 nan 8.360 nan 0.000 0.451 154 E N -0.152 120.053 120.200 0.007 0.000 2.072 154 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 154 E C 1.997 178.605 176.600 0.013 0.000 0.985 154 E CA 0.667 57.070 56.400 0.006 0.000 0.801 154 E CB -0.102 29.606 29.700 0.014 0.000 0.750 154 E HN 0.145 nan 8.360 nan 0.000 0.452 155 L N 1.514 122.757 121.223 0.032 0.000 2.042 155 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 155 L C 2.231 179.133 176.870 0.054 0.000 1.076 155 L CA 1.782 56.662 54.840 0.066 0.000 0.749 155 L CB -0.364 41.724 42.059 0.047 0.000 0.893 155 L HN 0.039 nan 8.230 nan 0.000 0.432 156 R N -0.527 119.989 120.500 0.027 0.000 2.105 156 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 156 R C 2.195 178.490 176.300 -0.009 0.000 1.135 156 R CA 1.774 57.884 56.100 0.017 0.000 0.967 156 R CB -0.322 29.983 30.300 0.008 0.000 0.861 156 R HN 0.417 nan 8.270 nan 0.000 0.442 157 K N 0.451 120.834 120.400 -0.029 0.000 2.062 157 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 157 K C 2.184 178.711 176.600 -0.122 0.000 1.051 157 K CA 1.180 57.430 56.287 -0.061 0.000 0.941 157 K CB -0.003 32.462 32.500 -0.058 0.000 0.719 157 K HN 0.215 nan 8.250 nan 0.000 0.440 158 Q N 0.361 120.070 119.800 -0.152 0.000 2.084 158 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 158 Q C 2.185 177.934 176.000 -0.418 0.000 0.978 158 Q CA 1.313 56.891 55.803 -0.375 0.000 0.844 158 Q CB -0.056 28.487 28.738 -0.325 0.000 0.898 158 Q HN 0.064 nan 8.270 nan 0.000 0.426 159 R N 0.111 120.549 120.500 -0.103 0.000 2.092 159 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 159 R C 0.909 177.199 176.300 -0.018 0.000 1.119 159 R CA 1.570 57.694 56.100 0.041 0.000 0.970 159 R CB -0.492 29.893 30.300 0.142 0.000 0.864 159 R HN 0.340 nan 8.270 nan 0.000 0.440 160 G N -0.034 108.737 108.800 -0.048 0.000 2.149 160 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.235 160 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.235 160 G C 0.071 174.966 174.900 -0.008 0.000 1.018 160 G CA 0.241 45.313 45.100 -0.046 0.000 0.728 160 G HN 0.597 nan 8.290 nan 0.000 0.508 161 V N -2.544 117.376 119.914 0.010 0.000 3.003 161 V HA 0.664 4.784 4.120 -0.000 0.000 0.305 161 V C 1.027 177.124 176.094 0.005 0.000 1.078 161 V CA -0.658 61.653 62.300 0.018 0.000 1.083 161 V CB 1.385 33.225 31.823 0.028 0.000 1.039 161 V HN 0.439 nan 8.190 nan 0.000 0.481 162 R N 2.444 122.948 120.500 0.006 0.000 2.296 162 R HA 0.428 4.768 4.340 -0.000 0.000 0.327 162 R C -0.935 175.369 176.300 0.007 0.000 1.137 162 R CA -0.494 55.608 56.100 0.002 0.000 1.020 162 R CB 0.617 30.917 30.300 0.000 0.000 1.110 162 R HN 0.788 nan 8.270 nan 0.000 0.499 163 V N 6.410 126.327 119.914 0.006 0.000 2.434 163 V HA -0.077 4.043 4.120 -0.000 0.000 0.281 163 V C 1.529 177.635 176.094 0.021 0.000 1.005 163 V CA 0.255 62.561 62.300 0.010 0.000 1.089 163 V CB 0.762 32.585 31.823 -0.000 0.000 0.978 163 V HN 0.725 nan 8.190 nan 0.000 0.474 164 V N 1.857 121.793 119.914 0.038 0.000 3.125 164 V HA 0.333 4.453 4.120 -0.000 0.000 0.249 164 V C 0.510 176.684 176.094 0.133 0.000 1.113 164 V CA 0.972 63.309 62.300 0.061 0.000 1.106 164 V CB -0.276 31.575 31.823 0.047 0.000 0.768 164 V HN 0.923 nan 8.190 nan 0.000 0.468 165 H N -0.847 118.220 119.070 -0.005 0.000 3.123 165 H HA 0.699 5.255 4.556 -0.000 0.000 0.346 165 H C -1.768 173.559 175.328 -0.002 0.000 1.138 165 H CA -0.688 55.357 56.048 -0.005 0.000 1.273 165 H CB 1.394 31.152 29.762 -0.006 0.000 1.926 165 H HN 0.258 nan 8.280 nan 0.000 0.524 166 L N 4.509 125.298 121.223 -0.724 0.000 2.409 166 L HA 0.452 4.792 4.340 -0.000 0.000 0.272 166 L C -0.887 175.617 176.870 -0.610 0.000 0.980 166 L CA -0.529 54.014 54.840 -0.494 0.000 0.826 166 L CB 2.143 44.069 42.059 -0.222 0.000 1.268 166 L HN 0.616 nan 8.230 nan 0.000 0.407 167 Q N 2.636 122.210 119.800 -0.375 0.000 2.290 167 Q HA 0.596 4.936 4.340 -0.000 0.000 0.269 167 Q C -1.334 174.608 176.000 -0.096 0.000 1.016 167 Q CA -0.290 55.403 55.803 -0.184 0.000 0.754 167 Q CB 2.177 30.900 28.738 -0.025 0.000 1.247 167 Q HN 0.524 nan 8.270 nan 0.000 0.451 168 S N 4.400 120.050 115.700 -0.083 0.000 2.614 168 S HA 0.380 4.850 4.470 -0.000 0.000 0.259 168 S C -2.091 172.448 174.600 -0.102 0.000 1.118 168 S CA -0.881 57.273 58.200 -0.076 0.000 1.065 168 S CB 1.080 64.254 63.200 -0.043 0.000 1.121 168 S HN 0.767 nan 8.310 nan 0.000 0.458 169 P HA 0.133 nan 4.420 nan 0.000 0.229 169 P C -0.055 177.094 177.300 -0.251 0.000 1.160 169 P CA 0.565 63.510 63.100 -0.258 0.000 0.777 169 P CB 0.063 31.538 31.700 -0.375 0.000 0.814 170 H N 0.000 119.069 119.070 -0.001 0.000 2.539 170 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 170 H CA 0.000 56.048 56.048 -0.001 0.000 1.023 170 H CB 0.000 29.762 29.762 0.001 0.000 1.292 170 H HN 0.000 nan 8.280 nan 0.000 0.496