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 2xpp_1_A DATA FIRST_RESID 57 DATA SEQUENCE GTVLEISRSL KKRMQDILKK DNANNLEGRP ATGKIENVEE ISDILMSKAL DATA SEQUENCE QESLLDEGIL DEIKGWLEPL PDKSMPNIKI RKRLLDVLKT MKIHKEHLVT DATA SEQUENCE SGVGKIVYFY SINPKESKEV RASAKALVQK WTNEVFK 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 57 G HA2 0.000 nan 3.960 nan 0.000 0.244 57 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 57 G C 0.000 174.898 174.900 -0.003 0.000 0.946 57 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 58 T N 0.128 114.680 114.554 -0.004 0.000 2.812 58 T HA -0.065 4.294 4.350 0.015 0.000 0.264 58 T C 2.343 177.039 174.700 -0.006 0.000 1.042 58 T CA 1.717 63.815 62.100 -0.004 0.000 1.140 58 T CB -0.218 68.648 68.868 -0.004 0.000 0.870 58 T HN 0.575 nan 8.240 nan 0.000 0.445 59 V N 1.270 121.180 119.914 -0.007 0.000 2.427 59 V HA -0.041 4.088 4.120 0.015 0.000 0.248 59 V C 2.237 178.324 176.094 -0.012 0.000 1.051 59 V CA 1.397 63.691 62.300 -0.010 0.000 1.048 59 V CB -0.529 31.288 31.823 -0.010 0.000 0.666 59 V HN 0.465 nan 8.190 nan 0.000 0.456 60 L N -0.341 120.876 121.223 -0.009 0.000 2.093 60 L HA -0.166 4.183 4.340 0.015 0.000 0.208 60 L C 2.560 179.425 176.870 -0.010 0.000 1.085 60 L CA 1.965 56.799 54.840 -0.010 0.000 0.755 60 L CB -0.530 41.525 42.059 -0.007 0.000 0.904 60 L HN 0.389 nan 8.230 nan 0.000 0.435 61 E N 0.252 120.447 120.200 -0.007 0.000 2.077 61 E HA -0.217 4.143 4.350 0.015 0.000 0.193 61 E C 2.247 178.842 176.600 -0.008 0.000 0.989 61 E CA 1.204 57.600 56.400 -0.006 0.000 0.800 61 E CB -0.088 29.610 29.700 -0.004 0.000 0.746 61 E HN 0.448 nan 8.360 nan 0.000 0.452 62 I N 0.762 121.326 120.570 -0.010 0.000 2.179 62 I HA -0.276 3.903 4.170 0.015 0.000 0.242 62 I C 2.343 178.448 176.117 -0.019 0.000 1.088 62 I CA 0.938 62.230 61.300 -0.013 0.000 1.357 62 I CB -0.125 37.866 38.000 -0.014 0.000 1.051 62 I HN -0.002 nan 8.210 nan 0.000 0.409 63 S N 0.256 115.943 115.700 -0.022 0.000 2.368 63 S HA -0.111 4.368 4.470 0.015 0.000 0.224 63 S C 2.051 176.635 174.600 -0.027 0.000 1.029 63 S CA 1.047 59.229 58.200 -0.031 0.000 0.988 63 S CB -0.239 62.942 63.200 -0.033 0.000 0.838 63 S HN 0.351 nan 8.310 nan 0.000 0.462 64 R N 0.958 121.447 120.500 -0.018 0.000 2.081 64 R HA -0.038 4.311 4.340 0.015 0.000 0.235 64 R C 2.718 179.013 176.300 -0.008 0.000 1.131 64 R CA 1.365 57.458 56.100 -0.012 0.000 0.960 64 R CB -0.532 29.764 30.300 -0.007 0.000 0.856 64 R HN 0.355 nan 8.270 nan 0.000 0.436 65 S N 0.946 116.642 115.700 -0.007 0.000 2.359 65 S HA -0.148 4.332 4.470 0.015 0.000 0.224 65 S C 1.904 176.502 174.600 -0.004 0.000 1.035 65 S CA 1.129 59.328 58.200 -0.002 0.000 1.018 65 S CB -0.173 63.026 63.200 -0.002 0.000 0.876 65 S HN 0.221 nan 8.310 nan 0.000 0.448 66 L N 2.061 123.274 121.223 -0.017 0.000 2.046 66 L HA 0.015 4.364 4.340 0.015 0.000 0.208 66 L C 2.399 179.248 176.870 -0.035 0.000 1.077 66 L CA 2.162 56.984 54.840 -0.031 0.000 0.747 66 L CB -0.855 41.173 42.059 -0.052 0.000 0.896 66 L HN 0.333 nan 8.230 nan 0.000 0.432 67 K N -0.353 120.027 120.400 -0.034 0.000 2.032 67 K HA -0.284 4.045 4.320 0.015 0.000 0.209 67 K C 2.335 178.940 176.600 0.008 0.000 1.048 67 K CA 2.018 58.289 56.287 -0.027 0.000 0.927 67 K CB -0.208 32.278 32.500 -0.023 0.000 0.712 67 K HN 0.313 nan 8.250 nan 0.000 0.441 68 K N 0.730 121.139 120.400 0.015 0.000 2.097 68 K HA -0.188 4.141 4.320 0.015 0.000 0.206 68 K C 2.280 178.913 176.600 0.056 0.000 1.049 68 K CA 1.264 57.571 56.287 0.033 0.000 0.933 68 K CB -0.094 32.421 32.500 0.023 0.000 0.717 68 K HN 0.082 nan 8.250 nan 0.000 0.442 69 R N 0.298 120.829 120.500 0.052 0.000 2.081 69 R HA -0.085 4.264 4.340 0.015 0.000 0.235 69 R C 2.291 178.686 176.300 0.158 0.000 1.131 69 R CA 1.775 57.924 56.100 0.082 0.000 0.960 69 R CB -0.122 30.215 30.300 0.061 0.000 0.856 69 R HN 0.254 nan 8.270 nan 0.000 0.436 70 M N 0.072 119.756 119.600 0.141 0.000 2.175 70 M HA -0.185 4.304 4.480 0.015 0.000 0.264 70 M C 2.286 178.839 176.300 0.420 0.000 1.063 70 M CA 1.703 57.176 55.300 0.289 0.000 1.119 70 M CB -0.132 32.426 32.600 -0.070 0.000 1.377 70 M HN 0.256 nan 8.290 nan 0.000 0.415 71 Q N 0.294 120.220 119.800 0.210 0.000 2.050 71 Q HA -0.193 4.156 4.340 0.015 0.000 0.202 71 Q C 1.586 177.668 176.000 0.137 0.000 0.980 71 Q CA 1.380 57.283 55.803 0.166 0.000 0.840 71 Q CB -0.113 28.681 28.738 0.092 0.000 0.898 71 Q HN 0.459 nan 8.270 nan 0.000 0.424 72 D N 0.455 120.925 120.400 0.117 0.000 2.117 72 D HA -0.114 4.535 4.640 0.015 0.000 0.197 72 D C 1.823 178.162 176.300 0.065 0.000 0.987 72 D CA 0.940 54.986 54.000 0.076 0.000 0.829 72 D CB -0.116 40.722 40.800 0.064 0.000 0.961 72 D HN 0.236 nan 8.370 nan 0.000 0.460 73 I N 0.324 120.961 120.570 0.111 0.000 2.252 73 I HA -0.225 3.954 4.170 0.015 0.000 0.245 73 I C 2.308 178.359 176.117 -0.111 0.000 1.102 73 I CA 0.444 61.758 61.300 0.024 0.000 1.385 73 I CB -0.088 37.981 38.000 0.114 0.000 1.064 73 I HN 0.003 nan 8.210 nan 0.000 0.414 74 L N 1.063 122.248 121.223 -0.064 0.000 2.017 74 L HA -0.212 4.137 4.340 0.015 0.000 0.208 74 L C 2.402 179.224 176.870 -0.079 0.000 1.073 74 L CA 1.941 56.684 54.840 -0.161 0.000 0.745 74 L CB -0.613 41.454 42.059 0.013 0.000 0.894 74 L HN 0.057 nan 8.230 nan 0.000 0.432 75 K N -0.500 119.893 120.400 -0.012 0.000 2.063 75 K HA -0.248 4.081 4.320 0.015 0.000 0.208 75 K C 2.248 178.832 176.600 -0.027 0.000 1.048 75 K CA 1.874 58.156 56.287 -0.009 0.000 0.928 75 K CB -0.207 32.300 32.500 0.012 0.000 0.713 75 K HN 0.271 nan 8.250 nan 0.000 0.442 76 K N 0.840 121.221 120.400 -0.033 0.000 2.097 76 K HA -0.149 4.180 4.320 0.015 0.000 0.205 76 K C 1.476 178.041 176.600 -0.058 0.000 1.050 76 K CA 1.629 57.894 56.287 -0.037 0.000 0.938 76 K CB 0.132 32.614 32.500 -0.030 0.000 0.718 76 K HN 0.007 nan 8.250 nan 0.000 0.442 77 D N 0.275 120.618 120.400 -0.095 0.000 2.123 77 D HA -0.089 4.560 4.640 0.015 0.000 0.200 77 D C 1.558 177.808 176.300 -0.083 0.000 0.976 77 D CA 0.810 54.743 54.000 -0.112 0.000 0.831 77 D CB -0.160 40.526 40.800 -0.191 0.000 0.974 77 D HN 0.166 nan 8.370 nan 0.000 0.469 78 N N 0.511 119.166 118.700 -0.076 0.000 2.142 78 N HA -0.080 4.669 4.740 0.015 0.000 0.186 78 N C 1.664 177.154 175.510 -0.034 0.000 1.023 78 N CA 1.212 54.232 53.050 -0.050 0.000 0.852 78 N CB -0.396 38.068 38.487 -0.038 0.000 0.998 78 N HN 0.110 nan 8.380 nan 0.000 0.424 79 A N 1.313 124.115 122.820 -0.030 0.000 1.902 79 A HA -0.130 4.199 4.320 0.015 0.000 0.217 79 A C 2.016 179.586 177.584 -0.023 0.000 1.181 79 A CA 1.423 53.447 52.037 -0.022 0.000 0.623 79 A CB -0.460 18.529 19.000 -0.018 0.000 0.818 79 A HN 0.229 nan 8.150 nan 0.000 0.443 80 N N 0.309 118.991 118.700 -0.030 0.000 2.188 80 N HA -0.143 4.607 4.740 0.015 0.000 0.184 80 N C 1.668 177.161 175.510 -0.027 0.000 1.018 80 N CA 1.184 54.217 53.050 -0.028 0.000 0.858 80 N CB -0.674 37.793 38.487 -0.034 0.000 0.989 80 N HN 0.678 nan 8.380 nan 0.000 0.426 81 N N 1.158 119.839 118.700 -0.032 0.000 2.166 81 N HA -0.106 4.643 4.740 0.015 0.000 0.186 81 N C 1.647 177.145 175.510 -0.020 0.000 1.019 81 N CA 0.721 53.754 53.050 -0.028 0.000 0.856 81 N CB -0.051 38.417 38.487 -0.032 0.000 0.993 81 N HN 0.209 nan 8.380 nan 0.000 0.426 82 L N 0.619 121.831 121.223 -0.019 0.000 2.093 82 L HA -0.112 4.237 4.340 0.015 0.000 0.208 82 L C 2.437 179.300 176.870 -0.012 0.000 1.085 82 L CA 1.075 55.906 54.840 -0.014 0.000 0.755 82 L CB -0.277 41.774 42.059 -0.013 0.000 0.904 82 L HN 0.203 nan 8.230 nan 0.000 0.435 83 E N 0.405 120.597 120.200 -0.013 0.000 2.285 83 E HA -0.037 4.322 4.350 0.015 0.000 0.194 83 E C 1.338 177.932 176.600 -0.011 0.000 0.997 83 E CA 0.869 57.262 56.400 -0.012 0.000 0.845 83 E CB 0.104 29.797 29.700 -0.012 0.000 0.782 83 E HN 0.310 nan 8.360 nan 0.000 0.491 84 G N 0.766 109.558 108.800 -0.013 0.000 2.132 84 G HA2 -0.349 3.620 3.960 0.015 0.000 0.228 84 G HA3 -0.349 3.620 3.960 0.015 0.000 0.228 84 G C 0.101 174.993 174.900 -0.013 0.000 1.000 84 G CA 0.321 45.414 45.100 -0.013 0.000 0.693 84 G HN 0.471 nan 8.290 nan 0.000 0.515 85 R N 0.202 120.693 120.500 -0.015 0.000 2.643 85 R HA 0.672 5.021 4.340 0.015 0.000 0.272 85 R C -2.322 173.966 176.300 -0.020 0.000 0.995 85 R CA -1.861 54.230 56.100 -0.016 0.000 1.032 85 R CB 1.085 31.376 30.300 -0.015 0.000 1.126 85 R HN 0.014 nan 8.270 nan 0.000 0.505 86 P HA 0.022 nan 4.420 nan 0.000 0.265 86 P C -1.337 175.944 177.300 -0.033 0.000 1.193 86 P CA 0.265 63.351 63.100 -0.024 0.000 0.765 86 P CB 1.017 32.705 31.700 -0.020 0.000 0.823 87 A N 2.009 124.804 122.820 -0.042 0.000 3.064 87 A HA 0.362 4.691 4.320 0.015 0.000 0.339 87 A C 0.843 178.382 177.584 -0.075 0.000 1.078 87 A CA -0.145 51.855 52.037 -0.062 0.000 0.869 87 A CB -0.457 18.504 19.000 -0.065 0.000 1.067 87 A HN 0.500 nan 8.150 nan 0.000 0.480 88 T N -3.304 111.211 114.554 -0.065 0.000 3.092 88 T HA 0.210 4.570 4.350 0.015 0.000 0.258 88 T C 1.542 176.199 174.700 -0.072 0.000 1.031 88 T CA 0.825 62.890 62.100 -0.058 0.000 0.925 88 T CB 0.493 69.342 68.868 -0.032 0.000 1.036 88 T HN 0.442 nan 8.240 nan 0.000 0.544 89 G N 2.423 111.160 108.800 -0.104 0.000 2.418 89 G HA2 -0.140 3.829 3.960 0.015 0.000 0.217 89 G HA3 -0.140 3.829 3.960 0.015 0.000 0.217 89 G C 1.585 176.386 174.900 -0.165 0.000 1.158 89 G CA 0.496 45.531 45.100 -0.108 0.000 0.771 89 G HN 0.514 nan 8.290 nan 0.000 0.545 90 K N -0.467 119.726 120.400 -0.345 0.000 2.025 90 K HA 0.001 4.331 4.320 0.015 0.000 0.207 90 K C 2.353 178.898 176.600 -0.091 0.000 1.049 90 K CA 1.006 56.975 56.287 -0.529 0.000 0.933 90 K CB -0.234 31.828 32.500 -0.731 0.000 0.714 90 K HN 0.289 nan 8.250 nan 0.000 0.438 91 I N 2.146 122.678 120.570 -0.064 0.000 2.394 91 I HA -0.212 3.967 4.170 0.015 0.000 0.251 91 I C 1.543 177.687 176.117 0.045 0.000 1.136 91 I CA 1.628 62.939 61.300 0.018 0.000 1.425 91 I CB 0.000 38.001 38.000 0.001 0.000 1.079 91 I HN 0.135 nan 8.210 nan 0.000 0.425 92 E N -0.161 120.056 120.200 0.027 0.000 2.347 92 E HA -0.076 4.283 4.350 0.015 0.000 0.196 92 E C 1.233 177.878 176.600 0.075 0.000 1.008 92 E CA 0.623 57.047 56.400 0.040 0.000 0.852 92 E CB -0.026 29.687 29.700 0.022 0.000 0.783 92 E HN 0.563 nan 8.360 nan 0.000 0.505 93 N N -0.332 118.444 118.700 0.127 0.000 2.210 93 N HA -0.013 4.736 4.740 0.015 0.000 0.203 93 N C 1.528 177.176 175.510 0.231 0.000 1.175 93 N CA 0.124 53.284 53.050 0.183 0.000 0.894 93 N CB 0.954 39.589 38.487 0.247 0.000 1.041 93 N HN -0.023 nan 8.380 nan 0.000 0.506 94 V N 2.025 122.107 119.914 0.279 0.000 2.392 94 V HA -0.215 3.914 4.120 0.015 0.000 0.249 94 V C 1.961 178.128 176.094 0.122 0.000 1.059 94 V CA 1.954 64.425 62.300 0.284 0.000 1.051 94 V CB -0.101 31.915 31.823 0.322 0.000 0.658 94 V HN 0.221 nan 8.190 nan 0.000 0.455 95 E N -0.525 119.732 120.200 0.094 0.000 2.047 95 E HA -0.263 4.096 4.350 0.015 0.000 0.191 95 E C 2.215 178.836 176.600 0.034 0.000 0.987 95 E CA 1.521 57.953 56.400 0.054 0.000 0.799 95 E CB -0.151 29.576 29.700 0.046 0.000 0.752 95 E HN 0.753 nan 8.360 nan 0.000 0.449 96 E N 0.854 121.079 120.200 0.042 0.000 2.031 96 E HA -0.193 4.166 4.350 0.015 0.000 0.193 96 E C 2.154 178.756 176.600 0.003 0.000 0.994 96 E CA 0.892 57.307 56.400 0.025 0.000 0.800 96 E CB -0.024 29.698 29.700 0.035 0.000 0.752 96 E HN 0.198 nan 8.360 nan 0.000 0.447 97 I N 1.226 121.796 120.570 -0.000 0.000 2.226 97 I HA -0.269 3.910 4.170 0.015 0.000 0.245 97 I C 2.748 178.805 176.117 -0.099 0.000 1.100 97 I CA 1.318 62.577 61.300 -0.069 0.000 1.374 97 I CB -0.350 37.569 38.000 -0.135 0.000 1.057 97 I HN 0.212 nan 8.210 nan 0.000 0.413 98 S N 0.312 115.967 115.700 -0.075 0.000 2.382 98 S HA -0.217 4.262 4.470 0.015 0.000 0.228 98 S C 1.637 176.209 174.600 -0.046 0.000 1.027 98 S CA 1.447 59.606 58.200 -0.068 0.000 0.991 98 S CB -0.485 62.697 63.200 -0.030 0.000 0.823 98 S HN 0.344 nan 8.310 nan 0.000 0.469 99 D N 1.954 122.337 120.400 -0.027 0.000 2.123 99 D HA -0.011 4.638 4.640 0.015 0.000 0.196 99 D C 1.864 178.146 176.300 -0.030 0.000 0.992 99 D CA 1.306 55.294 54.000 -0.021 0.000 0.833 99 D CB -0.448 40.347 40.800 -0.009 0.000 0.954 99 D HN 0.507 nan 8.370 nan 0.000 0.455 100 I N 0.299 120.847 120.570 -0.038 0.000 2.252 100 I HA -0.205 3.974 4.170 0.015 0.000 0.245 100 I C 2.244 178.326 176.117 -0.057 0.000 1.102 100 I CA 0.609 61.883 61.300 -0.043 0.000 1.385 100 I CB -0.189 37.784 38.000 -0.045 0.000 1.064 100 I HN -0.024 nan 8.210 nan 0.000 0.414 101 L N 0.076 121.252 121.223 -0.078 0.000 2.353 101 L HA -0.176 4.173 4.340 0.015 0.000 0.220 101 L C 2.346 179.176 176.870 -0.066 0.000 1.133 101 L CA 0.800 55.587 54.840 -0.089 0.000 0.798 101 L CB -0.361 41.626 42.059 -0.120 0.000 0.922 101 L HN 0.345 nan 8.230 nan 0.000 0.445 102 M N -1.116 118.454 119.600 -0.050 0.000 2.595 102 M HA 0.021 4.510 4.480 0.015 0.000 0.248 102 M C 1.189 177.470 176.300 -0.031 0.000 1.119 102 M CA 0.306 55.584 55.300 -0.036 0.000 1.079 102 M CB -0.556 32.029 32.600 -0.025 0.000 1.472 102 M HN 0.090 nan 8.290 nan 0.000 0.501 103 S N 1.893 117.572 115.700 -0.034 0.000 2.515 103 S HA 0.013 4.492 4.470 0.015 0.000 0.285 103 S C 1.324 175.908 174.600 -0.028 0.000 1.265 103 S CA -0.100 58.084 58.200 -0.027 0.000 1.079 103 S CB 0.603 63.786 63.200 -0.028 0.000 0.877 103 S HN 0.164 nan 8.310 nan 0.000 0.493 104 K N 4.437 124.825 120.400 -0.020 0.000 2.148 104 K HA -0.020 4.309 4.320 0.015 0.000 0.204 104 K C 2.161 178.750 176.600 -0.018 0.000 1.050 104 K CA 1.411 57.687 56.287 -0.018 0.000 0.942 104 K CB -0.906 31.588 32.500 -0.010 0.000 0.724 104 K HN 0.729 nan 8.250 nan 0.000 0.446 105 A N 0.833 123.644 122.820 -0.016 0.000 1.968 105 A HA -0.012 4.318 4.320 0.015 0.000 0.217 105 A C 2.109 179.682 177.584 -0.019 0.000 1.169 105 A CA 0.828 52.857 52.037 -0.014 0.000 0.638 105 A CB -0.330 18.663 19.000 -0.011 0.000 0.812 105 A HN 0.173 nan 8.150 nan 0.000 0.446 106 L N -0.930 120.278 121.223 -0.026 0.000 2.509 106 L HA -0.050 4.299 4.340 0.015 0.000 0.222 106 L C 2.577 179.421 176.870 -0.044 0.000 1.123 106 L CA 0.724 55.544 54.840 -0.033 0.000 0.856 106 L CB -0.280 41.756 42.059 -0.038 0.000 0.985 106 L HN 0.581 nan 8.230 nan 0.000 0.456 107 Q N 0.444 120.216 119.800 -0.047 0.000 2.030 107 Q HA -0.239 4.110 4.340 0.015 0.000 0.204 107 Q C 1.992 177.943 176.000 -0.082 0.000 0.986 107 Q CA 1.623 57.385 55.803 -0.068 0.000 0.843 107 Q CB 0.212 28.912 28.738 -0.064 0.000 0.904 107 Q HN 0.338 nan 8.270 nan 0.000 0.420 108 E N -0.053 120.115 120.200 -0.054 0.000 2.077 108 E HA -0.116 4.244 4.350 0.015 0.000 0.193 108 E C 2.160 178.737 176.600 -0.038 0.000 0.989 108 E CA 1.176 57.550 56.400 -0.043 0.000 0.800 108 E CB -0.168 29.528 29.700 -0.006 0.000 0.746 108 E HN 0.272 nan 8.360 nan 0.000 0.452 109 S N 1.016 116.696 115.700 -0.033 0.000 2.368 109 S HA -0.086 4.393 4.470 0.015 0.000 0.225 109 S C 2.159 176.733 174.600 -0.044 0.000 1.030 109 S CA 0.708 58.891 58.200 -0.028 0.000 0.999 109 S CB -0.220 62.965 63.200 -0.024 0.000 0.844 109 S HN 0.182 nan 8.310 nan 0.000 0.459 110 L N 0.964 122.149 121.223 -0.063 0.000 2.042 110 L HA -0.126 4.224 4.340 0.015 0.000 0.210 110 L C 2.265 179.073 176.870 -0.103 0.000 1.076 110 L CA 1.137 55.928 54.840 -0.081 0.000 0.749 110 L CB -0.555 41.447 42.059 -0.094 0.000 0.893 110 L HN 0.292 nan 8.230 nan 0.000 0.432 111 L N -0.721 120.416 121.223 -0.144 0.000 2.056 111 L HA -0.206 4.143 4.340 0.015 0.000 0.207 111 L C 2.196 179.018 176.870 -0.079 0.000 1.078 111 L CA 0.987 55.692 54.840 -0.225 0.000 0.749 111 L CB -0.587 41.187 42.059 -0.476 0.000 0.901 111 L HN 0.251 nan 8.230 nan 0.000 0.433 112 D N -0.135 120.252 120.400 -0.021 0.000 2.178 112 D HA -0.152 4.497 4.640 0.015 0.000 0.201 112 D C 1.857 178.160 176.300 0.005 0.000 0.980 112 D CA 0.988 55.003 54.000 0.026 0.000 0.842 112 D CB -0.023 40.789 40.800 0.021 0.000 0.948 112 D HN 0.221 nan 8.370 nan 0.000 0.472 113 E N -0.361 119.829 120.200 -0.017 0.000 2.476 113 E HA 0.173 4.532 4.350 0.015 0.000 0.191 113 E C 1.058 177.644 176.600 -0.023 0.000 1.064 113 E CA 0.199 56.588 56.400 -0.019 0.000 0.866 113 E CB 0.217 29.903 29.700 -0.023 0.000 0.952 113 E HN 0.279 nan 8.360 nan 0.000 0.492 114 G N 1.927 110.710 108.800 -0.027 0.000 2.182 114 G HA2 -0.300 3.669 3.960 0.015 0.000 0.248 114 G HA3 -0.300 3.669 3.960 0.015 0.000 0.248 114 G C 0.863 175.734 174.900 -0.049 0.000 1.042 114 G CA 0.386 45.469 45.100 -0.029 0.000 0.775 114 G HN 0.362 nan 8.290 nan 0.000 0.501 115 I N 0.185 120.710 120.570 -0.074 0.000 2.567 115 I HA 0.011 4.190 4.170 0.015 0.000 0.257 115 I C 2.497 178.556 176.117 -0.097 0.000 1.184 115 I CA 1.256 62.501 61.300 -0.092 0.000 1.451 115 I CB -0.108 37.824 38.000 -0.114 0.000 1.089 115 I HN 0.433 nan 8.210 nan 0.000 0.441 116 L N -0.207 120.958 121.223 -0.097 0.000 2.191 116 L HA -0.220 4.129 4.340 0.015 0.000 0.212 116 L C 1.960 178.801 176.870 -0.048 0.000 1.103 116 L CA 1.025 55.812 54.840 -0.087 0.000 0.769 116 L CB -0.897 41.092 42.059 -0.116 0.000 0.908 116 L HN 0.217 nan 8.230 nan 0.000 0.438 117 D N 0.101 120.481 120.400 -0.033 0.000 2.117 117 D HA -0.179 4.470 4.640 0.015 0.000 0.197 117 D C 2.148 178.460 176.300 0.020 0.000 0.987 117 D CA 1.155 55.154 54.000 -0.002 0.000 0.829 117 D CB -0.008 40.794 40.800 0.003 0.000 0.961 117 D HN 0.262 nan 8.370 nan 0.000 0.460 118 E N 0.073 120.271 120.200 -0.004 0.000 2.107 118 E HA 0.016 4.375 4.350 0.015 0.000 0.191 118 E C 2.268 178.855 176.600 -0.021 0.000 0.982 118 E CA 0.169 56.578 56.400 0.015 0.000 0.809 118 E CB -0.138 29.524 29.700 -0.062 0.000 0.756 118 E HN 0.310 nan 8.360 nan 0.000 0.459 119 I N 0.929 121.442 120.570 -0.095 0.000 2.179 119 I HA -0.320 3.859 4.170 0.015 0.000 0.242 119 I C 2.418 178.566 176.117 0.051 0.000 1.088 119 I CA 1.239 62.489 61.300 -0.083 0.000 1.357 119 I CB -0.257 37.689 38.000 -0.090 0.000 1.051 119 I HN 0.075 nan 8.210 nan 0.000 0.409 120 K N 1.203 121.631 120.400 0.047 0.000 2.020 120 K HA -0.213 4.116 4.320 0.015 0.000 0.212 120 K C 2.141 178.817 176.600 0.126 0.000 1.050 120 K CA 1.965 58.295 56.287 0.071 0.000 0.929 120 K CB -0.557 31.974 32.500 0.052 0.000 0.714 120 K HN 0.387 nan 8.250 nan 0.000 0.443 121 G N 0.370 109.262 108.800 0.154 0.000 2.476 121 G HA2 -0.261 3.709 3.960 0.015 0.000 0.218 121 G HA3 -0.261 3.709 3.960 0.015 0.000 0.218 121 G C 0.957 176.018 174.900 0.268 0.000 1.164 121 G CA 0.993 46.210 45.100 0.194 0.000 0.768 121 G HN 0.440 nan 8.290 nan 0.000 0.560 122 W N 0.570 121.890 121.300 0.034 0.000 2.392 122 W HA 0.164 4.826 4.660 0.004 0.000 0.279 122 W C 2.451 179.015 176.519 0.075 0.000 1.225 122 W CA 0.375 57.748 57.345 0.046 0.000 1.233 122 W CB -0.398 29.083 29.460 0.036 0.000 1.122 122 W HN 0.124 nan 8.180 nan 0.000 0.561 123 L N -0.603 120.791 121.223 0.285 0.000 2.446 123 L HA 0.055 4.404 4.340 0.015 0.000 0.219 123 L C 0.972 178.021 176.870 0.298 0.000 1.116 123 L CA 0.340 55.328 54.840 0.246 0.000 0.844 123 L CB -0.464 41.605 42.059 0.016 0.000 0.970 123 L HN -0.190 nan 8.230 nan 0.000 0.457 124 E N 0.655 120.980 120.200 0.209 0.000 2.392 124 E HA 0.114 4.473 4.350 0.015 0.000 0.259 124 E C -2.128 174.557 176.600 0.142 0.000 1.108 124 E CA -1.938 54.566 56.400 0.172 0.000 0.916 124 E CB 0.273 30.037 29.700 0.107 0.000 0.989 124 E HN -0.063 nan 8.360 nan 0.000 0.432 125 P HA -0.033 nan 4.420 nan 0.000 0.269 125 P C -0.629 176.689 177.300 0.029 0.000 1.209 125 P CA -0.034 63.100 63.100 0.058 0.000 0.776 125 P CB 0.412 32.117 31.700 0.009 0.000 0.876 126 L N 5.108 126.340 121.223 0.016 0.000 2.479 126 L HA 0.071 4.420 4.340 0.015 0.000 0.270 126 L C -1.058 175.808 176.870 -0.007 0.000 1.236 126 L CA -0.634 54.203 54.840 -0.005 0.000 0.823 126 L CB -0.643 41.407 42.059 -0.014 0.000 1.098 126 L HN 0.418 nan 8.230 nan 0.000 0.500 127 P HA -0.175 nan 4.420 nan 0.000 0.218 127 P C 0.326 177.620 177.300 -0.010 0.000 1.146 127 P CA 1.279 64.372 63.100 -0.011 0.000 0.813 127 P CB -0.034 31.658 31.700 -0.013 0.000 0.778 128 D N -1.432 118.962 120.400 -0.010 0.000 2.325 128 D HA 0.002 4.651 4.640 0.015 0.000 0.225 128 D C 0.524 176.820 176.300 -0.006 0.000 1.096 128 D CA -0.150 53.846 54.000 -0.008 0.000 0.844 128 D CB -0.508 40.287 40.800 -0.008 0.000 0.925 128 D HN 0.075 nan 8.370 nan 0.000 0.513 129 K N -1.083 119.314 120.400 -0.006 0.000 3.583 129 K HA -0.172 4.157 4.320 0.015 0.000 0.287 129 K C 0.239 176.844 176.600 0.008 0.000 1.269 129 K CA 1.017 57.301 56.287 -0.004 0.000 0.998 129 K CB -2.120 30.378 32.500 -0.004 0.000 1.284 129 K HN 0.441 nan 8.250 nan 0.000 0.472 130 S N 0.707 116.411 115.700 0.007 0.000 2.593 130 S HA 0.478 4.957 4.470 0.015 0.000 0.269 130 S C 0.521 175.134 174.600 0.023 0.000 1.334 130 S CA -0.704 57.503 58.200 0.011 0.000 1.015 130 S CB 0.881 64.082 63.200 0.002 0.000 0.912 130 S HN 0.114 nan 8.310 nan 0.000 0.541 131 M N 1.807 121.421 119.600 0.025 0.000 2.409 131 M HA 0.484 4.973 4.480 0.015 0.000 0.329 131 M C -2.392 173.927 176.300 0.031 0.000 1.180 131 M CA -2.575 52.749 55.300 0.040 0.000 1.053 131 M CB 0.028 32.637 32.600 0.014 0.000 1.586 131 M HN 0.506 nan 8.290 nan 0.000 0.461 132 P HA 0.037 nan 4.420 nan 0.000 0.270 132 P C -0.180 177.145 177.300 0.041 0.000 1.223 132 P CA -0.287 62.840 63.100 0.045 0.000 0.785 132 P CB 0.217 31.970 31.700 0.088 0.000 0.923 133 N N 1.740 120.455 118.700 0.025 0.000 2.293 133 N HA -0.106 4.643 4.740 0.015 0.000 0.253 133 N C 1.271 176.807 175.510 0.044 0.000 1.248 133 N CA 0.267 53.331 53.050 0.024 0.000 0.845 133 N CB 0.260 38.758 38.487 0.018 0.000 1.073 133 N HN 0.430 nan 8.380 nan 0.000 0.464 134 I N 3.301 123.887 120.570 0.027 0.000 2.530 134 I HA -0.273 3.906 4.170 0.015 0.000 0.257 134 I C 2.299 178.449 176.117 0.056 0.000 1.179 134 I CA 1.296 62.615 61.300 0.031 0.000 1.440 134 I CB 0.002 38.004 38.000 0.004 0.000 1.087 134 I HN 0.672 nan 8.210 nan 0.000 0.440 135 K N 1.171 121.603 120.400 0.053 0.000 2.097 135 K HA -0.177 4.152 4.320 0.015 0.000 0.206 135 K C 1.948 178.605 176.600 0.095 0.000 1.049 135 K CA 1.593 57.918 56.287 0.063 0.000 0.933 135 K CB -0.133 32.399 32.500 0.052 0.000 0.717 135 K HN 0.366 nan 8.250 nan 0.000 0.442 136 I N 0.934 121.576 120.570 0.120 0.000 2.179 136 I HA -0.262 3.917 4.170 0.015 0.000 0.242 136 I C 2.495 178.729 176.117 0.195 0.000 1.088 136 I CA 1.183 62.592 61.300 0.180 0.000 1.357 136 I CB -0.273 37.847 38.000 0.200 0.000 1.051 136 I HN 0.129 nan 8.210 nan 0.000 0.409 137 R N 1.065 121.686 120.500 0.201 0.000 2.083 137 R HA -0.182 4.167 4.340 0.015 0.000 0.237 137 R C 2.343 178.763 176.300 0.200 0.000 1.137 137 R CA 1.497 57.770 56.100 0.288 0.000 0.951 137 R CB -0.425 30.042 30.300 0.278 0.000 0.851 137 R HN 0.382 nan 8.270 nan 0.000 0.434 138 K N 0.058 120.536 120.400 0.129 0.000 2.026 138 K HA -0.162 4.167 4.320 0.015 0.000 0.208 138 K C 2.254 178.895 176.600 0.069 0.000 1.048 138 K CA 1.262 57.599 56.287 0.084 0.000 0.929 138 K CB -0.132 32.401 32.500 0.055 0.000 0.713 138 K HN -0.076 nan 8.250 nan 0.000 0.439 139 R N 1.436 121.981 120.500 0.076 0.000 2.075 139 R HA -0.012 4.337 4.340 0.015 0.000 0.232 139 R C 1.986 178.312 176.300 0.044 0.000 1.126 139 R CA 1.159 57.292 56.100 0.056 0.000 0.963 139 R CB -0.431 29.908 30.300 0.066 0.000 0.858 139 R HN 0.127 nan 8.270 nan 0.000 0.435 140 L N -0.112 121.150 121.223 0.065 0.000 2.141 140 L HA -0.106 4.243 4.340 0.015 0.000 0.209 140 L C 2.197 179.079 176.870 0.020 0.000 1.094 140 L CA 0.953 55.815 54.840 0.036 0.000 0.763 140 L CB -0.381 41.715 42.059 0.061 0.000 0.908 140 L HN 0.225 nan 8.230 nan 0.000 0.437 141 L N -0.340 120.898 121.223 0.025 0.000 2.093 141 L HA -0.225 4.124 4.340 0.015 0.000 0.208 141 L C 2.248 179.111 176.870 -0.011 0.000 1.085 141 L CA 1.243 56.078 54.840 -0.009 0.000 0.755 141 L CB -0.498 41.559 42.059 -0.003 0.000 0.904 141 L HN 0.300 nan 8.230 nan 0.000 0.435 142 D N -0.062 120.339 120.400 0.003 0.000 2.104 142 D HA -0.169 4.480 4.640 0.015 0.000 0.194 142 D C 2.143 178.442 176.300 -0.002 0.000 0.994 142 D CA 1.213 55.211 54.000 -0.003 0.000 0.830 142 D CB 0.072 40.874 40.800 0.005 0.000 0.959 142 D HN -0.008 nan 8.370 nan 0.000 0.452 143 V N 0.563 120.476 119.914 -0.002 0.000 2.252 143 V HA -0.277 3.852 4.120 0.015 0.000 0.249 143 V C 2.760 178.862 176.094 0.013 0.000 1.056 143 V CA 1.711 64.006 62.300 -0.009 0.000 1.022 143 V CB -0.636 31.168 31.823 -0.032 0.000 0.641 143 V HN 0.335 nan 8.190 nan 0.000 0.445 144 L N -0.318 120.930 121.223 0.042 0.000 2.079 144 L HA -0.255 4.094 4.340 0.015 0.000 0.210 144 L C 2.571 179.528 176.870 0.144 0.000 1.081 144 L CA 2.041 56.962 54.840 0.135 0.000 0.752 144 L CB -0.613 41.572 42.059 0.211 0.000 0.896 144 L HN 0.349 nan 8.230 nan 0.000 0.433 145 K N -0.074 120.353 120.400 0.044 0.000 2.209 145 K HA -0.172 4.157 4.320 0.015 0.000 0.204 145 K C 1.951 178.576 176.600 0.042 0.000 1.048 145 K CA 1.708 58.003 56.287 0.013 0.000 0.940 145 K CB 0.010 32.491 32.500 -0.031 0.000 0.729 145 K HN 0.421 nan 8.250 nan 0.000 0.451 146 T N -1.685 112.888 114.554 0.032 0.000 3.081 146 T HA 0.148 4.507 4.350 0.015 0.000 0.255 146 T C 0.778 175.488 174.700 0.017 0.000 1.113 146 T CA -0.105 62.006 62.100 0.019 0.000 1.082 146 T CB -0.018 68.851 68.868 0.002 0.000 0.939 146 T HN 0.001 nan 8.240 nan 0.000 0.506 147 M N 1.643 121.260 119.600 0.028 0.000 2.277 147 M HA 0.355 4.844 4.480 0.015 0.000 0.350 147 M C -0.039 176.241 176.300 -0.034 0.000 1.180 147 M CA -0.492 54.794 55.300 -0.023 0.000 1.103 147 M CB 1.510 34.078 32.600 -0.054 0.000 1.577 147 M HN -0.121 nan 8.290 nan 0.000 0.459 148 K N 3.828 124.161 120.400 -0.112 0.000 2.155 148 K HA 0.353 4.682 4.320 0.015 0.000 0.240 148 K C -0.886 175.428 176.600 -0.476 0.000 1.193 148 K CA 0.099 56.273 56.287 -0.188 0.000 1.104 148 K CB -0.495 31.937 32.500 -0.112 0.000 1.558 148 K HN 0.553 nan 8.250 nan 0.000 0.313 149 I N 3.349 123.725 120.570 -0.323 0.000 2.342 149 I HA 0.137 4.316 4.170 0.015 0.000 0.291 149 I C 0.386 176.383 176.117 -0.199 0.000 1.010 149 I CA -0.509 60.611 61.300 -0.301 0.000 1.308 149 I CB 0.535 38.317 38.000 -0.363 0.000 1.400 149 I HN 0.433 nan 8.210 nan 0.000 0.488 150 H N 4.477 123.677 119.070 0.217 0.000 2.812 150 H HA 0.281 4.846 4.556 0.016 0.000 0.355 150 H C 0.594 175.842 175.328 -0.135 0.000 1.207 150 H CA -1.037 55.004 56.048 -0.012 0.000 1.217 150 H CB 1.180 30.903 29.762 -0.065 0.000 1.874 150 H HN 0.431 nan 8.280 nan 0.000 0.581 151 K N 0.610 121.020 120.400 0.017 0.000 2.059 151 K HA -0.251 4.078 4.320 0.015 0.000 0.212 151 K C 1.050 177.581 176.600 -0.115 0.000 1.050 151 K CA 2.330 58.581 56.287 -0.061 0.000 0.927 151 K CB 0.087 32.552 32.500 -0.057 0.000 0.714 151 K HN 0.438 nan 8.250 nan 0.000 0.447 152 E N -0.409 119.685 120.200 -0.177 0.000 2.110 152 E HA -0.153 4.206 4.350 0.015 0.000 0.193 152 E C 1.807 178.299 176.600 -0.180 0.000 0.988 152 E CA 1.765 58.048 56.400 -0.196 0.000 0.804 152 E CB -0.250 29.309 29.700 -0.235 0.000 0.745 152 E HN 0.577 nan 8.360 nan 0.000 0.458 153 H N -0.163 118.849 119.070 -0.096 0.000 2.352 153 H HA -0.065 4.501 4.556 0.016 0.000 0.299 153 H C 1.939 177.152 175.328 -0.191 0.000 1.097 153 H CA 1.131 57.090 56.048 -0.148 0.000 1.311 153 H CB -0.057 29.582 29.762 -0.205 0.000 1.377 153 H HN 0.063 nan 8.280 nan 0.000 0.504 154 L N -0.206 120.947 121.223 -0.116 0.000 2.072 154 L HA -0.130 4.219 4.340 0.015 0.000 0.205 154 L C 2.362 179.170 176.870 -0.103 0.000 1.079 154 L CA 0.499 55.224 54.840 -0.191 0.000 0.752 154 L CB -0.213 41.697 42.059 -0.248 0.000 0.906 154 L HN 0.153 nan 8.230 nan 0.000 0.436 155 V N -0.072 119.793 119.914 -0.082 0.000 2.307 155 V HA -0.273 3.856 4.120 0.015 0.000 0.245 155 V C 2.779 178.846 176.094 -0.045 0.000 1.045 155 V CA 2.386 64.651 62.300 -0.058 0.000 1.024 155 V CB -0.942 30.845 31.823 -0.059 0.000 0.651 155 V HN 0.684 nan 8.190 nan 0.000 0.449 156 T N -1.325 113.202 114.554 -0.044 0.000 2.904 156 T HA -0.144 4.216 4.350 0.015 0.000 0.267 156 T C 1.944 176.630 174.700 -0.024 0.000 1.059 156 T CA 1.685 63.768 62.100 -0.029 0.000 1.137 156 T CB -0.378 68.476 68.868 -0.023 0.000 0.879 156 T HN 0.599 nan 8.240 nan 0.000 0.467 157 S N 0.716 116.397 115.700 -0.033 0.000 2.439 157 S HA 0.370 4.849 4.470 0.015 0.000 0.224 157 S C 2.177 176.765 174.600 -0.020 0.000 1.029 157 S CA 0.712 58.894 58.200 -0.030 0.000 0.946 157 S CB -0.945 62.223 63.200 -0.053 0.000 0.797 157 S HN 1.339 nan 8.310 nan 0.000 0.504 158 G N 0.741 109.527 108.800 -0.025 0.000 2.166 158 G HA2 -0.298 3.671 3.960 0.015 0.000 0.260 158 G HA3 -0.298 3.671 3.960 0.015 0.000 0.260 158 G C 0.747 175.663 174.900 0.028 0.000 0.986 158 G CA 0.529 45.631 45.100 0.003 0.000 0.683 158 G HN 0.943 nan 8.290 nan 0.000 0.527 159 V N 0.813 120.727 119.914 -0.001 0.000 2.594 159 V HA 0.080 4.209 4.120 0.015 0.000 0.253 159 V C 2.776 178.970 176.094 0.167 0.000 1.069 159 V CA 2.911 65.240 62.300 0.048 0.000 1.082 159 V CB -0.659 31.163 31.823 -0.003 0.000 0.680 159 V HN 0.850 nan 8.190 nan 0.000 0.469 160 G N -0.371 108.524 108.800 0.159 0.000 2.475 160 G HA2 -0.298 3.672 3.960 0.015 0.000 0.220 160 G HA3 -0.298 3.672 3.960 0.015 0.000 0.220 160 G C 1.603 176.681 174.900 0.296 0.000 1.125 160 G CA 1.109 46.412 45.100 0.338 0.000 0.755 160 G HN 0.554 nan 8.290 nan 0.000 0.565 161 K N -0.629 119.891 120.400 0.200 0.000 2.057 161 K HA 0.054 4.383 4.320 0.015 0.000 0.206 161 K C 2.278 179.046 176.600 0.279 0.000 1.050 161 K CA 0.812 57.227 56.287 0.214 0.000 0.935 161 K CB -0.148 32.428 32.500 0.128 0.000 0.715 161 K HN 0.301 nan 8.250 nan 0.000 0.439 162 I N 0.682 121.379 120.570 0.212 0.000 2.353 162 I HA -0.180 3.999 4.170 0.015 0.000 0.248 162 I C 1.732 177.951 176.117 0.169 0.000 1.119 162 I CA 1.063 62.495 61.300 0.220 0.000 1.417 162 I CB 0.091 38.160 38.000 0.115 0.000 1.078 162 I HN -0.145 nan 8.210 nan 0.000 0.421 163 V N -0.022 119.956 119.914 0.106 0.000 2.407 163 V HA -0.309 3.820 4.120 0.015 0.000 0.248 163 V C 2.305 178.486 176.094 0.145 0.000 1.055 163 V CA 2.105 64.419 62.300 0.024 0.000 1.049 163 V CB -1.170 30.691 31.823 0.064 0.000 0.662 163 V HN 0.539 nan 8.190 nan 0.000 0.455 164 Y N 0.266 120.661 120.300 0.159 0.000 2.165 164 Y HA -0.312 4.248 4.550 0.015 0.000 0.286 164 Y C 2.263 178.284 175.900 0.201 0.000 1.155 164 Y CA 1.993 60.188 58.100 0.158 0.000 1.164 164 Y CB -0.461 38.096 38.460 0.162 0.000 0.978 164 Y HN 0.282 nan 8.280 nan 0.000 0.513 165 F N -0.437 119.619 119.950 0.177 0.000 2.134 165 F HA -0.271 4.265 4.527 0.014 0.000 0.299 165 F C 1.903 177.780 175.800 0.128 0.000 1.097 165 F CA 1.648 59.731 58.000 0.138 0.000 1.264 165 F CB -1.064 38.072 39.000 0.226 0.000 1.001 165 F HN 0.157 nan 8.300 nan 0.000 0.479 166 Y N 0.140 120.320 120.300 -0.199 0.000 2.207 166 Y HA -0.281 4.276 4.550 0.013 0.000 0.287 166 Y C 2.912 178.608 175.900 -0.339 0.000 1.156 166 Y CA 1.069 58.999 58.100 -0.284 0.000 1.182 166 Y CB -0.524 37.882 38.460 -0.090 0.000 0.979 166 Y HN 0.227 nan 8.280 nan 0.000 0.521 167 S N 0.349 115.953 115.700 -0.161 0.000 2.474 167 S HA -0.135 4.344 4.470 0.015 0.000 0.235 167 S C 1.397 175.804 174.600 -0.321 0.000 0.997 167 S CA 1.243 59.299 58.200 -0.239 0.000 0.949 167 S CB -0.907 62.136 63.200 -0.262 0.000 0.766 167 S HN 0.671 nan 8.310 nan 0.000 0.517 168 I N -2.316 118.001 120.570 -0.421 0.000 4.240 168 I HA 0.414 4.593 4.170 0.015 0.000 0.331 168 I C 0.058 175.963 176.117 -0.353 0.000 1.381 168 I CA -0.684 60.408 61.300 -0.347 0.000 1.136 168 I CB -0.164 37.644 38.000 -0.320 0.000 1.137 168 I HN -0.007 nan 8.210 nan 0.000 0.411 169 N N 4.370 122.729 118.700 -0.569 0.000 2.438 169 N HA 0.143 4.892 4.740 0.015 0.000 0.267 169 N C -1.402 173.923 175.510 -0.308 0.000 1.222 169 N CA -1.930 50.748 53.050 -0.621 0.000 0.930 169 N CB 0.888 38.763 38.487 -1.019 0.000 1.083 169 N HN 0.095 nan 8.380 nan 0.000 0.476 170 P HA -0.098 nan 4.420 nan 0.000 0.221 170 P C 0.454 177.691 177.300 -0.104 0.000 1.150 170 P CA 1.196 64.228 63.100 -0.113 0.000 0.800 170 P CB 0.352 32.016 31.700 -0.060 0.000 0.787 171 K N -0.419 119.918 120.400 -0.106 0.000 2.439 171 K HA -0.047 4.282 4.320 0.015 0.000 0.197 171 K C 0.940 177.466 176.600 -0.124 0.000 1.041 171 K CA 0.272 56.505 56.287 -0.089 0.000 0.970 171 K CB -0.083 32.384 32.500 -0.056 0.000 0.773 171 K HN 0.122 nan 8.250 nan 0.000 0.479 172 E N 1.661 121.751 120.200 -0.184 0.000 2.390 172 E HA -0.007 4.352 4.350 0.015 0.000 0.261 172 E C -0.499 176.019 176.600 -0.135 0.000 1.076 172 E CA -0.241 56.037 56.400 -0.204 0.000 0.905 172 E CB 0.737 30.257 29.700 -0.300 0.000 0.984 172 E HN 0.108 nan 8.360 nan 0.000 0.427 173 S N 3.203 118.836 115.700 -0.111 0.000 2.568 173 S HA 0.035 4.514 4.470 0.015 0.000 0.282 173 S C 0.834 175.389 174.600 -0.075 0.000 1.338 173 S CA -0.132 58.022 58.200 -0.076 0.000 1.045 173 S CB 0.830 63.997 63.200 -0.055 0.000 0.873 173 S HN 0.579 nan 8.310 nan 0.000 0.516 174 K N 1.534 121.898 120.400 -0.061 0.000 2.074 174 K HA -0.212 4.117 4.320 0.015 0.000 0.209 174 K C 2.152 178.722 176.600 -0.050 0.000 1.048 174 K CA 1.861 58.114 56.287 -0.056 0.000 0.926 174 K CB -0.268 32.205 32.500 -0.044 0.000 0.713 174 K HN 0.876 nan 8.250 nan 0.000 0.444 175 E N 0.982 121.159 120.200 -0.040 0.000 2.031 175 E HA -0.179 4.180 4.350 0.015 0.000 0.193 175 E C 2.038 178.621 176.600 -0.027 0.000 0.994 175 E CA 1.300 57.682 56.400 -0.030 0.000 0.800 175 E CB 0.128 29.815 29.700 -0.021 0.000 0.752 175 E HN 0.045 nan 8.360 nan 0.000 0.447 176 V N 1.521 121.419 119.914 -0.026 0.000 2.295 176 V HA -0.245 3.884 4.120 0.015 0.000 0.246 176 V C 2.598 178.685 176.094 -0.013 0.000 1.049 176 V CA 1.847 64.146 62.300 -0.002 0.000 1.024 176 V CB -0.587 31.233 31.823 -0.004 0.000 0.648 176 V HN 0.268 nan 8.190 nan 0.000 0.447 177 R N 0.015 120.479 120.500 -0.060 0.000 2.096 177 R HA -0.201 4.148 4.340 0.015 0.000 0.240 177 R C 2.431 178.690 176.300 -0.069 0.000 1.139 177 R CA 1.720 57.771 56.100 -0.082 0.000 0.952 177 R CB -0.750 29.484 30.300 -0.111 0.000 0.854 177 R HN 0.548 nan 8.270 nan 0.000 0.436 178 A N 0.566 123.351 122.820 -0.058 0.000 1.902 178 A HA -0.152 4.177 4.320 0.015 0.000 0.217 178 A C 2.321 179.871 177.584 -0.057 0.000 1.181 178 A CA 1.820 53.824 52.037 -0.055 0.000 0.623 178 A CB -0.435 18.538 19.000 -0.045 0.000 0.818 178 A HN 0.261 nan 8.150 nan 0.000 0.443 179 S N -0.113 115.559 115.700 -0.047 0.000 2.359 179 S HA -0.078 4.401 4.470 0.015 0.000 0.224 179 S C 2.316 176.862 174.600 -0.089 0.000 1.035 179 S CA 1.288 59.455 58.200 -0.056 0.000 1.018 179 S CB -0.493 62.689 63.200 -0.030 0.000 0.876 179 S HN 0.811 nan 8.310 nan 0.000 0.448 180 A N 1.643 124.425 122.820 -0.063 0.000 1.902 180 A HA -0.107 4.223 4.320 0.015 0.000 0.217 180 A C 2.055 179.560 177.584 -0.132 0.000 1.181 180 A CA 1.406 53.388 52.037 -0.092 0.000 0.623 180 A CB -0.432 18.569 19.000 0.001 0.000 0.818 180 A HN 0.416 nan 8.150 nan 0.000 0.443 181 K N -0.391 119.947 120.400 -0.103 0.000 2.063 181 K HA -0.127 4.202 4.320 0.015 0.000 0.208 181 K C 2.299 178.840 176.600 -0.099 0.000 1.048 181 K CA 1.235 57.468 56.287 -0.090 0.000 0.928 181 K CB -0.329 32.126 32.500 -0.074 0.000 0.713 181 K HN 0.453 nan 8.250 nan 0.000 0.442 182 A N 1.125 123.878 122.820 -0.112 0.000 1.930 182 A HA -0.146 4.183 4.320 0.015 0.000 0.217 182 A C 2.040 179.501 177.584 -0.205 0.000 1.175 182 A CA 1.073 53.038 52.037 -0.120 0.000 0.627 182 A CB -0.409 18.531 19.000 -0.099 0.000 0.815 182 A HN 0.200 nan 8.150 nan 0.000 0.443 183 L N -0.192 120.841 121.223 -0.317 0.000 2.056 183 L HA -0.078 4.271 4.340 0.015 0.000 0.207 183 L C 2.438 178.886 176.870 -0.704 0.000 1.078 183 L CA 1.629 56.088 54.840 -0.634 0.000 0.749 183 L CB -0.496 41.117 42.059 -0.743 0.000 0.901 183 L HN 0.166 nan 8.230 nan 0.000 0.433 184 V N -0.593 119.112 119.914 -0.348 0.000 2.343 184 V HA -0.295 3.834 4.120 0.015 0.000 0.247 184 V C 2.637 178.735 176.094 0.007 0.000 1.051 184 V CA 1.589 63.847 62.300 -0.068 0.000 1.036 184 V CB -0.656 31.223 31.823 0.093 0.000 0.654 184 V HN 0.492 nan 8.190 nan 0.000 0.451 185 Q N -0.078 119.703 119.800 -0.031 0.000 2.124 185 Q HA -0.198 4.151 4.340 0.015 0.000 0.202 185 Q C 2.220 178.241 176.000 0.036 0.000 0.977 185 Q CA 1.623 57.439 55.803 0.021 0.000 0.850 185 Q CB -0.412 28.324 28.738 -0.002 0.000 0.901 185 Q HN 0.672 nan 8.270 nan 0.000 0.429 186 K N -0.412 119.964 120.400 -0.039 0.000 2.002 186 K HA -0.150 4.179 4.320 0.015 0.000 0.209 186 K C 1.717 178.449 176.600 0.220 0.000 1.048 186 K CA 1.223 57.527 56.287 0.028 0.000 0.930 186 K CB -0.065 32.384 32.500 -0.084 0.000 0.714 186 K HN 0.155 nan 8.250 nan 0.000 0.438 187 W N 1.365 122.712 121.300 0.079 0.000 2.425 187 W HA -0.032 4.636 4.660 0.013 0.000 0.277 187 W C 2.072 178.653 176.519 0.103 0.000 1.231 187 W CA 0.917 58.315 57.345 0.087 0.000 1.248 187 W CB -1.184 28.320 29.460 0.074 0.000 1.117 187 W HN 0.152 nan 8.180 nan 0.000 0.568 188 T N 0.669 115.417 114.554 0.323 0.000 2.803 188 T HA -0.205 4.154 4.350 0.015 0.000 0.269 188 T C 1.624 176.517 174.700 0.322 0.000 1.052 188 T CA 1.449 63.717 62.100 0.281 0.000 1.136 188 T CB -0.334 68.682 68.868 0.247 0.000 0.864 188 T HN 0.151 nan 8.240 nan 0.000 0.467 189 N N 1.203 120.069 118.700 0.276 0.000 2.192 189 N HA -0.117 4.633 4.740 0.015 0.000 0.188 189 N C 1.742 177.400 175.510 0.247 0.000 1.013 189 N CA 0.917 54.127 53.050 0.265 0.000 0.863 189 N CB -0.167 38.433 38.487 0.188 0.000 0.990 189 N HN 0.469 nan 8.380 nan 0.000 0.430 190 E N 0.648 120.975 120.200 0.211 0.000 2.268 190 E HA -0.049 4.310 4.350 0.015 0.000 0.195 190 E C 2.087 178.719 176.600 0.054 0.000 0.995 190 E CA 0.223 56.701 56.400 0.129 0.000 0.836 190 E CB -0.191 29.581 29.700 0.121 0.000 0.763 190 E HN 0.189 nan 8.360 nan 0.000 0.491 191 V N 0.173 120.114 119.914 0.046 0.000 2.515 191 V HA -0.187 3.942 4.120 0.015 0.000 0.250 191 V C 1.453 177.347 176.094 -0.334 0.000 1.058 191 V CA 1.384 63.576 62.300 -0.181 0.000 1.064 191 V CB -0.456 31.198 31.823 -0.281 0.000 0.675 191 V HN 0.144 nan 8.190 nan 0.000 0.461 192 F N -0.473 119.495 119.950 0.030 0.000 2.639 192 F HA 0.408 4.943 4.527 0.015 0.000 0.302 192 F C 0.892 176.699 175.800 0.012 0.000 1.097 192 F CA -0.257 57.755 58.000 0.020 0.000 1.294 192 F CB -0.170 38.844 39.000 0.024 0.000 1.027 192 F HN -0.044 nan 8.300 nan 0.000 0.550 193 K N 0.000 120.468 120.400 0.114 0.000 2.780 193 K HA 0.000 4.329 4.320 0.015 0.000 0.191 193 K CA 0.000 56.324 56.287 0.062 0.000 0.838 193 K CB 0.000 32.527 32.500 0.044 0.000 1.064 193 K HN 0.000 nan 8.250 nan 0.000 0.543