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 2xpl_1_A DATA FIRST_RESID 53 DATA SEQUENCE HMDPGTVLEI SRSLKKRMQD ILKKDNANNL EGRPATGKIE NVEEISDILM DATA SEQUENCE SKALQESLLD EGILDEIKGW LEPLPDKSMP NIKIRKRLLD VLKTMKIHKE DATA SEQUENCE HLVTSGVGKI VYFYSINPKE SKEVRASAKA LVQKWTNEVF KP 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 53 H HA 0.000 nan 4.556 nan 0.000 0.296 53 H C 0.000 175.327 175.328 -0.001 0.000 0.993 53 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 53 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 54 M N 3.184 122.557 119.600 -0.379 0.000 2.129 54 M HA 0.325 4.779 4.480 -0.042 0.000 0.348 54 M C -1.030 175.211 176.300 -0.099 0.000 1.116 54 M CA -0.752 54.394 55.300 -0.257 0.000 1.022 54 M CB 1.075 33.527 32.600 -0.247 0.000 1.599 54 M HN 0.144 nan 8.290 nan 0.000 0.449 55 D N 7.245 127.602 120.400 -0.072 0.000 2.443 55 D HA 0.074 4.689 4.640 -0.042 0.000 0.239 55 D C -1.546 174.737 176.300 -0.029 0.000 1.136 55 D CA -1.153 52.825 54.000 -0.037 0.000 0.879 55 D CB 0.823 41.604 40.800 -0.031 0.000 1.195 55 D HN 0.444 nan 8.370 nan 0.000 0.443 56 P HA -0.112 nan 4.420 nan 0.000 0.218 56 P C 1.344 178.634 177.300 -0.015 0.000 1.148 56 P CA 1.044 64.136 63.100 -0.013 0.000 0.822 56 P CB 0.185 31.881 31.700 -0.007 0.000 0.784 57 G N -0.443 108.348 108.800 -0.016 0.000 2.432 57 G HA2 -0.200 3.734 3.960 -0.042 0.000 0.219 57 G HA3 -0.200 3.734 3.960 -0.042 0.000 0.219 57 G C 1.434 176.322 174.900 -0.020 0.000 1.135 57 G CA 1.331 46.422 45.100 -0.016 0.000 0.767 57 G HN 0.217 nan 8.290 nan 0.000 0.550 58 T N 0.835 115.373 114.554 -0.026 0.000 2.770 58 T HA -0.066 4.259 4.350 -0.042 0.000 0.263 58 T C 2.561 177.242 174.700 -0.032 0.000 1.039 58 T CA 1.029 63.109 62.100 -0.032 0.000 1.142 58 T CB -0.286 68.556 68.868 -0.044 0.000 0.868 58 T HN 0.049 nan 8.240 nan 0.000 0.435 59 V N 1.856 121.750 119.914 -0.033 0.000 2.324 59 V HA -0.150 3.945 4.120 -0.042 0.000 0.250 59 V C 2.433 178.513 176.094 -0.024 0.000 1.060 59 V CA 1.451 63.734 62.300 -0.029 0.000 1.042 59 V CB -0.734 31.075 31.823 -0.023 0.000 0.650 59 V HN 0.310 nan 8.190 nan 0.000 0.450 60 L N 0.179 121.390 121.223 -0.020 0.000 2.056 60 L HA -0.146 4.169 4.340 -0.042 0.000 0.207 60 L C 2.389 179.248 176.870 -0.018 0.000 1.078 60 L CA 2.240 57.070 54.840 -0.017 0.000 0.749 60 L CB -0.768 41.283 42.059 -0.014 0.000 0.901 60 L HN 0.423 nan 8.230 nan 0.000 0.433 61 E N -0.527 119.662 120.200 -0.018 0.000 2.077 61 E HA -0.227 4.098 4.350 -0.042 0.000 0.193 61 E C 2.238 178.827 176.600 -0.018 0.000 0.989 61 E CA 1.658 58.048 56.400 -0.016 0.000 0.800 61 E CB -0.174 29.517 29.700 -0.015 0.000 0.746 61 E HN 0.617 nan 8.360 nan 0.000 0.452 62 I N 0.241 120.799 120.570 -0.021 0.000 2.315 62 I HA -0.226 3.919 4.170 -0.042 0.000 0.248 62 I C 2.367 178.468 176.117 -0.026 0.000 1.117 62 I CA 0.676 61.962 61.300 -0.023 0.000 1.404 62 I CB -0.091 37.893 38.000 -0.026 0.000 1.071 62 I HN 0.071 nan 8.210 nan 0.000 0.419 63 S N 0.567 116.250 115.700 -0.028 0.000 2.356 63 S HA -0.161 4.284 4.470 -0.042 0.000 0.223 63 S C 2.055 176.636 174.600 -0.032 0.000 1.032 63 S CA 1.233 59.412 58.200 -0.035 0.000 1.005 63 S CB -0.284 62.896 63.200 -0.034 0.000 0.867 63 S HN 0.359 nan 8.310 nan 0.000 0.449 64 R N 0.833 121.318 120.500 -0.024 0.000 2.105 64 R HA -0.043 4.272 4.340 -0.042 0.000 0.239 64 R C 2.702 178.993 176.300 -0.015 0.000 1.135 64 R CA 1.401 57.490 56.100 -0.018 0.000 0.967 64 R CB -0.485 29.807 30.300 -0.013 0.000 0.861 64 R HN 0.313 nan 8.270 nan 0.000 0.442 65 S N 0.576 116.268 115.700 -0.014 0.000 2.383 65 S HA -0.088 4.357 4.470 -0.042 0.000 0.227 65 S C 1.820 176.414 174.600 -0.009 0.000 1.026 65 S CA 0.793 58.988 58.200 -0.008 0.000 0.981 65 S CB -0.095 63.100 63.200 -0.008 0.000 0.818 65 S HN 0.194 nan 8.310 nan 0.000 0.472 66 L N 2.211 123.420 121.223 -0.022 0.000 2.017 66 L HA 0.030 4.345 4.340 -0.042 0.000 0.208 66 L C 2.345 179.189 176.870 -0.043 0.000 1.073 66 L CA 1.988 56.806 54.840 -0.036 0.000 0.745 66 L CB -0.808 41.216 42.059 -0.058 0.000 0.894 66 L HN 0.222 nan 8.230 nan 0.000 0.432 67 K N -0.141 120.232 120.400 -0.044 0.000 2.034 67 K HA -0.326 3.969 4.320 -0.042 0.000 0.214 67 K C 2.325 178.923 176.600 -0.003 0.000 1.051 67 K CA 2.423 58.688 56.287 -0.037 0.000 0.931 67 K CB -0.233 32.248 32.500 -0.031 0.000 0.715 67 K HN 0.346 nan 8.250 nan 0.000 0.446 68 K N 0.708 121.112 120.400 0.007 0.000 2.097 68 K HA -0.187 4.108 4.320 -0.042 0.000 0.206 68 K C 2.261 178.889 176.600 0.048 0.000 1.049 68 K CA 1.415 57.717 56.287 0.025 0.000 0.933 68 K CB -0.140 32.370 32.500 0.018 0.000 0.717 68 K HN 0.075 nan 8.250 nan 0.000 0.442 69 R N 0.223 120.751 120.500 0.046 0.000 2.081 69 R HA -0.087 4.228 4.340 -0.042 0.000 0.235 69 R C 2.275 178.667 176.300 0.153 0.000 1.131 69 R CA 1.892 58.039 56.100 0.078 0.000 0.960 69 R CB -0.153 30.181 30.300 0.058 0.000 0.856 69 R HN 0.291 nan 8.270 nan 0.000 0.436 70 M N 0.095 119.772 119.600 0.128 0.000 2.117 70 M HA -0.213 4.241 4.480 -0.042 0.000 0.262 70 M C 2.293 178.822 176.300 0.382 0.000 1.065 70 M CA 1.826 57.282 55.300 0.260 0.000 1.114 70 M CB -0.222 32.312 32.600 -0.109 0.000 1.361 70 M HN 0.239 nan 8.290 nan 0.000 0.408 71 Q N 0.343 120.258 119.800 0.192 0.000 2.050 71 Q HA -0.186 4.129 4.340 -0.042 0.000 0.202 71 Q C 1.650 177.730 176.000 0.134 0.000 0.980 71 Q CA 1.442 57.341 55.803 0.160 0.000 0.840 71 Q CB -0.125 28.665 28.738 0.088 0.000 0.898 71 Q HN 0.459 nan 8.270 nan 0.000 0.424 72 D N 0.484 120.950 120.400 0.110 0.000 2.117 72 D HA -0.138 4.477 4.640 -0.042 0.000 0.197 72 D C 1.819 178.158 176.300 0.064 0.000 0.987 72 D CA 1.007 55.050 54.000 0.073 0.000 0.829 72 D CB -0.139 40.696 40.800 0.059 0.000 0.961 72 D HN 0.255 nan 8.370 nan 0.000 0.460 73 I N 0.277 120.912 120.570 0.108 0.000 2.252 73 I HA -0.226 3.919 4.170 -0.042 0.000 0.245 73 I C 2.295 178.361 176.117 -0.084 0.000 1.102 73 I CA 0.361 61.682 61.300 0.035 0.000 1.385 73 I CB -0.086 37.991 38.000 0.129 0.000 1.064 73 I HN 0.003 nan 8.210 nan 0.000 0.414 74 L N 1.242 122.451 121.223 -0.023 0.000 1.970 74 L HA -0.249 4.066 4.340 -0.042 0.000 0.212 74 L C 2.383 179.215 176.870 -0.064 0.000 1.071 74 L CA 2.009 56.781 54.840 -0.115 0.000 0.751 74 L CB -0.732 41.371 42.059 0.073 0.000 0.889 74 L HN 0.084 nan 8.230 nan 0.000 0.432 75 K N -0.718 119.680 120.400 -0.002 0.000 2.152 75 K HA -0.226 4.069 4.320 -0.042 0.000 0.206 75 K C 2.184 178.771 176.600 -0.022 0.000 1.048 75 K CA 1.612 57.896 56.287 -0.004 0.000 0.933 75 K CB -0.190 32.319 32.500 0.014 0.000 0.721 75 K HN 0.328 nan 8.250 nan 0.000 0.447 76 K N 0.970 121.353 120.400 -0.029 0.000 2.076 76 K HA -0.142 4.153 4.320 -0.042 0.000 0.204 76 K C 1.209 177.776 176.600 -0.055 0.000 1.051 76 K CA 1.554 57.821 56.287 -0.033 0.000 0.949 76 K CB 0.128 32.613 32.500 -0.025 0.000 0.726 76 K HN -0.029 nan 8.250 nan 0.000 0.443 77 D N 0.923 121.268 120.400 -0.091 0.000 2.117 77 D HA -0.135 4.480 4.640 -0.042 0.000 0.197 77 D C 1.653 177.905 176.300 -0.081 0.000 0.987 77 D CA 0.971 54.905 54.000 -0.111 0.000 0.829 77 D CB -0.260 40.425 40.800 -0.191 0.000 0.961 77 D HN 0.208 nan 8.370 nan 0.000 0.460 78 N N 0.341 118.998 118.700 -0.071 0.000 2.142 78 N HA -0.064 4.650 4.740 -0.042 0.000 0.186 78 N C 1.657 177.147 175.510 -0.032 0.000 1.023 78 N CA 1.181 54.204 53.050 -0.046 0.000 0.852 78 N CB -0.382 38.085 38.487 -0.033 0.000 0.998 78 N HN 0.120 nan 8.380 nan 0.000 0.424 79 A N 1.129 123.932 122.820 -0.029 0.000 1.972 79 A HA -0.104 4.191 4.320 -0.042 0.000 0.219 79 A C 1.977 179.548 177.584 -0.023 0.000 1.169 79 A CA 1.275 53.300 52.037 -0.021 0.000 0.635 79 A CB -0.332 18.658 19.000 -0.017 0.000 0.810 79 A HN 0.222 nan 8.150 nan 0.000 0.446 80 N N 0.262 118.944 118.700 -0.030 0.000 2.171 80 N HA -0.129 4.586 4.740 -0.042 0.000 0.184 80 N C 1.699 177.193 175.510 -0.027 0.000 1.021 80 N CA 1.119 54.152 53.050 -0.028 0.000 0.854 80 N CB -0.663 37.803 38.487 -0.035 0.000 0.994 80 N HN 0.660 nan 8.380 nan 0.000 0.426 81 N N 1.435 120.116 118.700 -0.032 0.000 2.043 81 N HA -0.124 4.591 4.740 -0.042 0.000 0.193 81 N C 1.685 177.183 175.510 -0.020 0.000 1.037 81 N CA 0.873 53.907 53.050 -0.027 0.000 0.851 81 N CB -0.197 38.271 38.487 -0.031 0.000 1.027 81 N HN 0.166 nan 8.380 nan 0.000 0.422 82 L N 0.797 122.009 121.223 -0.018 0.000 2.261 82 L HA -0.115 4.200 4.340 -0.042 0.000 0.216 82 L C 1.209 178.072 176.870 -0.012 0.000 1.114 82 L CA 1.106 55.938 54.840 -0.014 0.000 0.777 82 L CB -0.196 41.856 42.059 -0.012 0.000 0.910 82 L HN 0.192 nan 8.230 nan 0.000 0.440 83 E N -0.253 119.939 120.200 -0.014 0.000 2.335 83 E HA 0.112 4.437 4.350 -0.042 0.000 0.191 83 E C 1.157 177.750 176.600 -0.012 0.000 1.077 83 E CA 0.337 56.730 56.400 -0.012 0.000 1.010 83 E CB 0.045 29.738 29.700 -0.012 0.000 1.141 83 E HN 0.412 nan 8.360 nan 0.000 0.452 84 G N 2.752 111.545 108.800 -0.012 0.000 2.258 84 G HA2 -0.365 3.570 3.960 -0.042 0.000 0.274 84 G HA3 -0.365 3.570 3.960 -0.042 0.000 0.274 84 G C 0.150 175.042 174.900 -0.013 0.000 1.021 84 G CA 1.055 46.148 45.100 -0.012 0.000 0.798 84 G HN 0.409 nan 8.290 nan 0.000 0.507 85 R N -1.470 119.020 120.500 -0.016 0.000 2.837 85 R HA 0.724 5.039 4.340 -0.042 0.000 0.271 85 R C -3.158 173.128 176.300 -0.023 0.000 0.993 85 R CA -2.341 53.749 56.100 -0.018 0.000 0.931 85 R CB 1.218 31.509 30.300 -0.016 0.000 1.206 85 R HN -0.009 nan 8.270 nan 0.000 0.474 86 P HA 0.044 nan 4.420 nan 0.000 0.267 86 P C -0.982 176.296 177.300 -0.037 0.000 1.205 86 P CA 0.087 63.170 63.100 -0.028 0.000 0.765 86 P CB 0.905 32.591 31.700 -0.023 0.000 0.828 87 A N 2.691 125.481 122.820 -0.049 0.000 2.269 87 A HA 0.437 4.731 4.320 -0.042 0.000 0.302 87 A C 1.030 178.569 177.584 -0.075 0.000 1.266 87 A CA 0.025 52.020 52.037 -0.071 0.000 0.894 87 A CB -0.171 18.774 19.000 -0.091 0.000 1.147 87 A HN 0.599 nan 8.150 nan 0.000 0.537 88 T N -0.692 113.819 114.554 -0.071 0.000 3.003 88 T HA 0.201 4.526 4.350 -0.042 0.000 0.261 88 T C 1.607 176.262 174.700 -0.075 0.000 1.003 88 T CA 0.842 62.906 62.100 -0.060 0.000 0.917 88 T CB 0.187 69.034 68.868 -0.035 0.000 1.084 88 T HN 0.692 nan 8.240 nan 0.000 0.522 89 G N 2.792 111.529 108.800 -0.106 0.000 2.459 89 G HA2 -0.194 3.741 3.960 -0.042 0.000 0.217 89 G HA3 -0.194 3.741 3.960 -0.042 0.000 0.217 89 G C 1.575 176.375 174.900 -0.168 0.000 1.183 89 G CA 0.793 45.824 45.100 -0.115 0.000 0.776 89 G HN 0.536 nan 8.290 nan 0.000 0.552 90 K N -0.446 119.744 120.400 -0.351 0.000 2.057 90 K HA 0.024 4.319 4.320 -0.042 0.000 0.206 90 K C 2.377 178.911 176.600 -0.111 0.000 1.050 90 K CA 0.851 56.820 56.287 -0.530 0.000 0.935 90 K CB -0.215 31.758 32.500 -0.879 0.000 0.715 90 K HN 0.282 nan 8.250 nan 0.000 0.439 91 I N 2.409 122.934 120.570 -0.076 0.000 2.286 91 I HA -0.207 3.938 4.170 -0.042 0.000 0.248 91 I C 1.666 177.801 176.117 0.031 0.000 1.115 91 I CA 1.604 62.905 61.300 0.002 0.000 1.392 91 I CB -0.116 37.877 38.000 -0.012 0.000 1.065 91 I HN 0.124 nan 8.210 nan 0.000 0.418 92 E N -0.118 120.091 120.200 0.015 0.000 2.274 92 E HA -0.096 4.229 4.350 -0.042 0.000 0.194 92 E C 1.201 177.843 176.600 0.070 0.000 0.996 92 E CA 0.793 57.213 56.400 0.033 0.000 0.840 92 E CB -0.006 29.704 29.700 0.016 0.000 0.772 92 E HN 0.544 nan 8.360 nan 0.000 0.491 93 N N -0.417 118.354 118.700 0.118 0.000 2.171 93 N HA -0.006 4.708 4.740 -0.042 0.000 0.212 93 N C 1.343 176.994 175.510 0.235 0.000 1.184 93 N CA 0.102 53.258 53.050 0.177 0.000 0.888 93 N CB 1.105 39.730 38.487 0.229 0.000 1.038 93 N HN -0.017 nan 8.380 nan 0.000 0.517 94 V N 1.878 121.954 119.914 0.271 0.000 2.407 94 V HA -0.185 3.909 4.120 -0.042 0.000 0.248 94 V C 1.930 178.101 176.094 0.128 0.000 1.055 94 V CA 1.878 64.350 62.300 0.287 0.000 1.049 94 V CB -0.051 31.959 31.823 0.312 0.000 0.662 94 V HN 0.225 nan 8.190 nan 0.000 0.455 95 E N -0.278 119.979 120.200 0.095 0.000 2.047 95 E HA -0.273 4.052 4.350 -0.042 0.000 0.191 95 E C 2.151 178.774 176.600 0.038 0.000 0.987 95 E CA 1.508 57.941 56.400 0.056 0.000 0.799 95 E CB -0.182 29.546 29.700 0.046 0.000 0.752 95 E HN 0.786 nan 8.360 nan 0.000 0.449 96 E N 1.165 121.392 120.200 0.044 0.000 2.072 96 E HA -0.176 4.149 4.350 -0.042 0.000 0.191 96 E C 2.153 178.758 176.600 0.008 0.000 0.985 96 E CA 0.808 57.224 56.400 0.027 0.000 0.801 96 E CB -0.013 29.708 29.700 0.035 0.000 0.750 96 E HN 0.200 nan 8.360 nan 0.000 0.452 97 I N 0.675 121.250 120.570 0.009 0.000 2.252 97 I HA -0.216 3.928 4.170 -0.042 0.000 0.245 97 I C 2.537 178.600 176.117 -0.090 0.000 1.102 97 I CA 0.768 62.034 61.300 -0.056 0.000 1.385 97 I CB -0.264 37.673 38.000 -0.104 0.000 1.064 97 I HN 0.119 nan 8.210 nan 0.000 0.414 98 S N 0.670 116.333 115.700 -0.061 0.000 2.353 98 S HA -0.227 4.218 4.470 -0.042 0.000 0.222 98 S C 1.583 176.159 174.600 -0.039 0.000 1.035 98 S CA 1.681 59.848 58.200 -0.055 0.000 1.025 98 S CB -0.391 62.800 63.200 -0.015 0.000 0.902 98 S HN 0.417 nan 8.310 nan 0.000 0.440 99 D N 1.334 121.722 120.400 -0.019 0.000 2.154 99 D HA -0.139 4.476 4.640 -0.042 0.000 0.190 99 D C 1.777 178.063 176.300 -0.023 0.000 1.003 99 D CA 1.240 55.232 54.000 -0.014 0.000 0.849 99 D CB -0.436 40.362 40.800 -0.004 0.000 0.942 99 D HN 0.410 nan 8.370 nan 0.000 0.446 100 I N 0.099 120.650 120.570 -0.032 0.000 2.353 100 I HA -0.166 3.979 4.170 -0.042 0.000 0.248 100 I C 2.363 178.449 176.117 -0.052 0.000 1.119 100 I CA 0.389 61.667 61.300 -0.037 0.000 1.417 100 I CB -0.189 37.789 38.000 -0.037 0.000 1.078 100 I HN -0.028 nan 8.210 nan 0.000 0.421 101 L N 0.116 121.295 121.223 -0.074 0.000 2.187 101 L HA -0.202 4.113 4.340 -0.042 0.000 0.213 101 L C 2.305 179.135 176.870 -0.067 0.000 1.100 101 L CA 1.449 56.236 54.840 -0.089 0.000 0.765 101 L CB -0.348 41.639 42.059 -0.120 0.000 0.904 101 L HN 0.334 nan 8.230 nan 0.000 0.437 102 M N -1.450 118.121 119.600 -0.048 0.000 2.495 102 M HA 0.028 4.483 4.480 -0.042 0.000 0.237 102 M C 0.967 177.253 176.300 -0.023 0.000 1.131 102 M CA -0.053 55.227 55.300 -0.033 0.000 1.032 102 M CB 0.226 32.812 32.600 -0.023 0.000 1.513 102 M HN 0.023 nan 8.290 nan 0.000 0.488 103 S N 1.486 117.171 115.700 -0.024 0.000 2.555 103 S HA 0.007 4.452 4.470 -0.042 0.000 0.293 103 S C 1.057 175.651 174.600 -0.010 0.000 1.248 103 S CA 0.168 58.360 58.200 -0.013 0.000 1.096 103 S CB 0.456 63.648 63.200 -0.013 0.000 0.881 103 S HN 0.360 nan 8.310 nan 0.000 0.498 104 K N 4.370 124.770 120.400 -0.000 0.000 2.097 104 K HA -0.088 4.207 4.320 -0.042 0.000 0.206 104 K C 2.300 178.905 176.600 0.008 0.000 1.049 104 K CA 1.406 57.696 56.287 0.004 0.000 0.933 104 K CB -0.309 32.198 32.500 0.011 0.000 0.717 104 K HN 0.729 nan 8.250 nan 0.000 0.442 105 A N 0.889 123.718 122.820 0.014 0.000 2.076 105 A HA -0.108 4.186 4.320 -0.042 0.000 0.220 105 A C 1.883 179.468 177.584 0.001 0.000 1.160 105 A CA 1.272 53.319 52.037 0.017 0.000 0.653 105 A CB -0.363 18.654 19.000 0.029 0.000 0.801 105 A HN 0.200 nan 8.150 nan 0.000 0.455 106 L N -2.402 118.815 121.223 -0.010 0.000 2.575 106 L HA 0.030 4.345 4.340 -0.042 0.000 0.228 106 L C 2.478 179.328 176.870 -0.032 0.000 1.075 106 L CA 0.209 55.035 54.840 -0.022 0.000 0.867 106 L CB -0.405 41.636 42.059 -0.030 0.000 1.097 106 L HN 0.376 nan 8.230 nan 0.000 0.485 107 Q N 0.697 120.477 119.800 -0.033 0.000 2.096 107 Q HA -0.318 3.997 4.340 -0.042 0.000 0.208 107 Q C 1.976 177.942 176.000 -0.058 0.000 0.993 107 Q CA 2.302 58.072 55.803 -0.054 0.000 0.862 107 Q CB -0.021 28.688 28.738 -0.048 0.000 0.915 107 Q HN 0.441 nan 8.270 nan 0.000 0.416 108 E N -0.345 119.843 120.200 -0.020 0.000 2.058 108 E HA -0.186 4.139 4.350 -0.042 0.000 0.194 108 E C 2.044 178.643 176.600 -0.002 0.000 0.997 108 E CA 1.434 57.838 56.400 0.006 0.000 0.801 108 E CB 0.083 29.800 29.700 0.029 0.000 0.746 108 E HN 0.174 nan 8.360 nan 0.000 0.450 109 S N 0.532 116.225 115.700 -0.011 0.000 2.356 109 S HA -0.149 4.296 4.470 -0.042 0.000 0.223 109 S C 1.976 176.556 174.600 -0.033 0.000 1.032 109 S CA 1.042 59.232 58.200 -0.016 0.000 1.005 109 S CB -0.258 62.932 63.200 -0.017 0.000 0.867 109 S HN 0.235 nan 8.310 nan 0.000 0.449 110 L N 1.099 122.290 121.223 -0.053 0.000 1.994 110 L HA -0.132 4.182 4.340 -0.042 0.000 0.208 110 L C 2.327 179.139 176.870 -0.097 0.000 1.071 110 L CA 1.159 55.953 54.840 -0.076 0.000 0.745 110 L CB -0.706 41.299 42.059 -0.090 0.000 0.892 110 L HN 0.275 nan 8.230 nan 0.000 0.431 111 L N -0.346 120.794 121.223 -0.138 0.000 2.012 111 L HA -0.280 4.035 4.340 -0.042 0.000 0.210 111 L C 2.294 179.123 176.870 -0.069 0.000 1.073 111 L CA 1.653 56.358 54.840 -0.226 0.000 0.748 111 L CB -0.648 41.112 42.059 -0.498 0.000 0.891 111 L HN 0.316 nan 8.230 nan 0.000 0.431 112 D N -0.035 120.368 120.400 0.005 0.000 2.178 112 D HA -0.226 4.389 4.640 -0.042 0.000 0.201 112 D C 1.911 178.218 176.300 0.012 0.000 0.980 112 D CA 0.884 54.912 54.000 0.047 0.000 0.842 112 D CB 0.133 40.955 40.800 0.036 0.000 0.948 112 D HN 0.112 nan 8.370 nan 0.000 0.472 113 E N -0.866 119.326 120.200 -0.013 0.000 2.494 113 E HA 0.204 4.529 4.350 -0.042 0.000 0.193 113 E C 0.916 177.501 176.600 -0.026 0.000 1.074 113 E CA 0.584 56.972 56.400 -0.019 0.000 0.867 113 E CB -0.283 29.401 29.700 -0.027 0.000 0.924 113 E HN 0.305 nan 8.360 nan 0.000 0.502 114 G N 0.807 109.589 108.800 -0.030 0.000 2.182 114 G HA2 -0.303 3.632 3.960 -0.042 0.000 0.248 114 G HA3 -0.303 3.632 3.960 -0.042 0.000 0.248 114 G C 0.783 175.648 174.900 -0.058 0.000 1.042 114 G CA 0.341 45.420 45.100 -0.035 0.000 0.775 114 G HN 0.372 nan 8.290 nan 0.000 0.501 115 I N -0.011 120.509 120.570 -0.084 0.000 2.700 115 I HA 0.018 4.163 4.170 -0.042 0.000 0.261 115 I C 2.464 178.513 176.117 -0.114 0.000 1.219 115 I CA 1.250 62.487 61.300 -0.105 0.000 1.463 115 I CB -0.082 37.843 38.000 -0.124 0.000 1.092 115 I HN 0.442 nan 8.210 nan 0.000 0.452 116 L N -0.219 120.938 121.223 -0.110 0.000 2.141 116 L HA -0.197 4.118 4.340 -0.042 0.000 0.209 116 L C 1.971 178.804 176.870 -0.063 0.000 1.094 116 L CA 1.012 55.791 54.840 -0.102 0.000 0.763 116 L CB -0.873 41.110 42.059 -0.127 0.000 0.908 116 L HN 0.218 nan 8.230 nan 0.000 0.437 117 D N 0.081 120.453 120.400 -0.046 0.000 2.117 117 D HA -0.184 4.431 4.640 -0.042 0.000 0.197 117 D C 2.095 178.395 176.300 0.001 0.000 0.987 117 D CA 1.101 55.092 54.000 -0.016 0.000 0.829 117 D CB -0.059 40.736 40.800 -0.009 0.000 0.961 117 D HN 0.268 nan 8.370 nan 0.000 0.460 118 E N 0.370 120.553 120.200 -0.028 0.000 2.072 118 E HA -0.041 4.284 4.350 -0.042 0.000 0.191 118 E C 2.313 178.868 176.600 -0.076 0.000 0.985 118 E CA 0.279 56.661 56.400 -0.030 0.000 0.801 118 E CB -0.241 29.394 29.700 -0.109 0.000 0.750 118 E HN 0.331 nan 8.360 nan 0.000 0.452 119 I N 0.838 121.328 120.570 -0.134 0.000 2.179 119 I HA -0.322 3.823 4.170 -0.042 0.000 0.242 119 I C 2.430 178.562 176.117 0.026 0.000 1.088 119 I CA 1.205 62.434 61.300 -0.119 0.000 1.357 119 I CB -0.304 37.627 38.000 -0.114 0.000 1.051 119 I HN 0.079 nan 8.210 nan 0.000 0.409 120 K N 1.114 121.529 120.400 0.025 0.000 2.032 120 K HA -0.257 4.038 4.320 -0.042 0.000 0.218 120 K C 2.108 178.777 176.600 0.116 0.000 1.054 120 K CA 2.198 58.519 56.287 0.057 0.000 0.941 120 K CB -0.615 31.907 32.500 0.036 0.000 0.720 120 K HN 0.434 nan 8.250 nan 0.000 0.449 121 G N 0.005 108.890 108.800 0.142 0.000 2.440 121 G HA2 -0.241 3.694 3.960 -0.042 0.000 0.218 121 G HA3 -0.241 3.694 3.960 -0.042 0.000 0.218 121 G C 0.903 175.968 174.900 0.274 0.000 1.154 121 G CA 0.859 46.069 45.100 0.185 0.000 0.767 121 G HN 0.422 nan 8.290 nan 0.000 0.552 122 W N 0.467 121.782 121.300 0.026 0.000 2.525 122 W HA 0.220 4.873 4.660 -0.012 0.000 0.259 122 W C 2.244 178.803 176.519 0.066 0.000 1.253 122 W CA 0.212 57.580 57.345 0.038 0.000 1.262 122 W CB -0.325 29.153 29.460 0.029 0.000 1.122 122 W HN 0.143 nan 8.180 nan 0.000 0.607 123 L N -0.814 120.569 121.223 0.267 0.000 2.554 123 L HA 0.114 4.429 4.340 -0.042 0.000 0.225 123 L C 0.891 177.940 176.870 0.298 0.000 1.104 123 L CA 0.206 55.189 54.840 0.239 0.000 0.866 123 L CB -0.282 41.790 42.059 0.023 0.000 1.047 123 L HN -0.241 nan 8.230 nan 0.000 0.468 124 E N 0.788 121.110 120.200 0.203 0.000 2.392 124 E HA 0.134 4.459 4.350 -0.042 0.000 0.259 124 E C -2.135 174.539 176.600 0.124 0.000 1.108 124 E CA -1.998 54.496 56.400 0.156 0.000 0.916 124 E CB 0.381 30.138 29.700 0.094 0.000 0.989 124 E HN -0.091 nan 8.360 nan 0.000 0.432 125 P HA -0.075 nan 4.420 nan 0.000 0.266 125 P C -0.710 176.604 177.300 0.023 0.000 1.193 125 P CA 0.056 63.185 63.100 0.048 0.000 0.770 125 P CB 0.391 32.099 31.700 0.013 0.000 0.836 126 L N 5.529 126.758 121.223 0.010 0.000 2.479 126 L HA 0.186 4.500 4.340 -0.042 0.000 0.248 126 L C -1.033 175.832 176.870 -0.008 0.000 1.205 126 L CA -1.195 53.640 54.840 -0.008 0.000 0.817 126 L CB -0.853 41.195 42.059 -0.019 0.000 1.162 126 L HN 0.365 nan 8.230 nan 0.000 0.486 127 P HA -0.192 nan 4.420 nan 0.000 0.216 127 P C 0.526 177.821 177.300 -0.008 0.000 1.154 127 P CA 1.461 64.555 63.100 -0.010 0.000 0.865 127 P CB -0.019 31.674 31.700 -0.012 0.000 0.789 128 D N -1.552 118.843 120.400 -0.009 0.000 2.363 128 D HA -0.056 4.559 4.640 -0.042 0.000 0.226 128 D C 0.589 176.887 176.300 -0.003 0.000 1.020 128 D CA 0.183 54.179 54.000 -0.006 0.000 0.892 128 D CB -0.611 40.185 40.800 -0.008 0.000 0.900 128 D HN 0.064 nan 8.370 nan 0.000 0.531 129 K N -1.076 119.323 120.400 -0.002 0.000 3.553 129 K HA -0.179 4.115 4.320 -0.042 0.000 0.303 129 K C 0.080 176.686 176.600 0.011 0.000 1.327 129 K CA 0.816 57.105 56.287 0.003 0.000 0.983 129 K CB -1.850 30.651 32.500 0.001 0.000 1.275 129 K HN 0.455 nan 8.250 nan 0.000 0.453 130 S N 0.034 115.738 115.700 0.007 0.000 2.596 130 S HA 0.435 4.880 4.470 -0.042 0.000 0.260 130 S C 0.564 175.174 174.600 0.017 0.000 1.336 130 S CA -0.629 57.576 58.200 0.008 0.000 0.993 130 S CB 0.792 63.991 63.200 -0.001 0.000 0.923 130 S HN 0.116 nan 8.310 nan 0.000 0.567 131 M N 1.110 120.719 119.600 0.015 0.000 2.528 131 M HA 0.515 4.970 4.480 -0.042 0.000 0.318 131 M C -2.523 173.793 176.300 0.028 0.000 1.195 131 M CA -2.514 52.805 55.300 0.032 0.000 1.000 131 M CB 0.073 32.676 32.600 0.006 0.000 1.615 131 M HN 0.457 nan 8.290 nan 0.000 0.469 132 P HA 0.043 nan 4.420 nan 0.000 0.269 132 P C -0.211 177.112 177.300 0.038 0.000 1.215 132 P CA -0.233 62.890 63.100 0.039 0.000 0.780 132 P CB 0.257 32.008 31.700 0.084 0.000 0.898 133 N N 1.753 120.465 118.700 0.019 0.000 2.353 133 N HA -0.098 4.617 4.740 -0.042 0.000 0.248 133 N C 1.297 176.833 175.510 0.043 0.000 1.240 133 N CA -0.059 53.004 53.050 0.020 0.000 0.862 133 N CB 0.320 38.814 38.487 0.011 0.000 1.086 133 N HN 0.312 nan 8.380 nan 0.000 0.453 134 I N 4.534 125.122 120.570 0.030 0.000 2.229 134 I HA -0.338 3.807 4.170 -0.042 0.000 0.250 134 I C 2.059 178.209 176.117 0.056 0.000 1.096 134 I CA 1.667 62.989 61.300 0.037 0.000 1.358 134 I CB 0.044 38.052 38.000 0.013 0.000 1.047 134 I HN 0.619 nan 8.210 nan 0.000 0.422 135 K N 0.129 120.559 120.400 0.049 0.000 2.103 135 K HA -0.176 4.119 4.320 -0.042 0.000 0.207 135 K C 2.087 178.739 176.600 0.087 0.000 1.048 135 K CA 1.910 58.231 56.287 0.058 0.000 0.930 135 K CB -0.399 32.130 32.500 0.047 0.000 0.716 135 K HN 0.416 nan 8.250 nan 0.000 0.444 136 I N 1.146 121.779 120.570 0.105 0.000 2.202 136 I HA -0.246 3.899 4.170 -0.042 0.000 0.242 136 I C 2.500 178.721 176.117 0.173 0.000 1.091 136 I CA 1.221 62.616 61.300 0.159 0.000 1.368 136 I CB -0.229 37.873 38.000 0.169 0.000 1.058 136 I HN 0.096 nan 8.210 nan 0.000 0.410 137 R N 0.942 121.549 120.500 0.178 0.000 2.081 137 R HA -0.168 4.147 4.340 -0.042 0.000 0.235 137 R C 2.270 178.678 176.300 0.179 0.000 1.131 137 R CA 1.305 57.554 56.100 0.249 0.000 0.960 137 R CB -0.484 29.996 30.300 0.300 0.000 0.856 137 R HN 0.373 nan 8.270 nan 0.000 0.436 138 K N 0.304 120.776 120.400 0.121 0.000 2.025 138 K HA -0.140 4.155 4.320 -0.042 0.000 0.207 138 K C 2.246 178.883 176.600 0.063 0.000 1.049 138 K CA 1.180 57.514 56.287 0.079 0.000 0.933 138 K CB -0.098 32.434 32.500 0.053 0.000 0.714 138 K HN -0.087 nan 8.250 nan 0.000 0.438 139 R N 1.225 121.767 120.500 0.071 0.000 2.092 139 R HA -0.018 4.297 4.340 -0.042 0.000 0.231 139 R C 1.913 178.241 176.300 0.047 0.000 1.119 139 R CA 1.166 57.300 56.100 0.057 0.000 0.970 139 R CB -0.302 30.039 30.300 0.068 0.000 0.864 139 R HN 0.128 nan 8.270 nan 0.000 0.440 140 L N -0.244 121.019 121.223 0.067 0.000 2.156 140 L HA -0.073 4.242 4.340 -0.042 0.000 0.208 140 L C 2.142 179.021 176.870 0.016 0.000 1.095 140 L CA 0.781 55.644 54.840 0.038 0.000 0.770 140 L CB -0.357 41.741 42.059 0.064 0.000 0.914 140 L HN 0.206 nan 8.230 nan 0.000 0.439 141 L N -0.080 121.153 121.223 0.016 0.000 2.046 141 L HA -0.259 4.056 4.340 -0.042 0.000 0.208 141 L C 2.204 179.065 176.870 -0.015 0.000 1.077 141 L CA 1.735 56.565 54.840 -0.016 0.000 0.747 141 L CB -0.553 41.498 42.059 -0.013 0.000 0.896 141 L HN 0.333 nan 8.230 nan 0.000 0.432 142 D N -0.441 119.958 120.400 -0.001 0.000 2.178 142 D HA -0.157 4.458 4.640 -0.042 0.000 0.201 142 D C 2.096 178.394 176.300 -0.002 0.000 0.980 142 D CA 0.802 54.799 54.000 -0.005 0.000 0.842 142 D CB 0.242 41.043 40.800 0.002 0.000 0.948 142 D HN 0.011 nan 8.370 nan 0.000 0.472 143 V N 0.400 120.314 119.914 -0.000 0.000 2.295 143 V HA -0.222 3.873 4.120 -0.042 0.000 0.246 143 V C 2.545 178.647 176.094 0.014 0.000 1.049 143 V CA 1.406 63.702 62.300 -0.007 0.000 1.024 143 V CB -0.511 31.294 31.823 -0.030 0.000 0.648 143 V HN 0.343 nan 8.190 nan 0.000 0.447 144 L N -0.041 121.210 121.223 0.047 0.000 2.131 144 L HA -0.208 4.107 4.340 -0.042 0.000 0.210 144 L C 2.565 179.526 176.870 0.152 0.000 1.092 144 L CA 1.807 56.738 54.840 0.152 0.000 0.759 144 L CB -0.670 41.553 42.059 0.273 0.000 0.903 144 L HN 0.315 nan 8.230 nan 0.000 0.435 145 K N 0.108 120.532 120.400 0.041 0.000 2.148 145 K HA -0.163 4.132 4.320 -0.042 0.000 0.204 145 K C 1.990 178.603 176.600 0.022 0.000 1.050 145 K CA 1.848 58.134 56.287 -0.002 0.000 0.942 145 K CB 0.031 32.502 32.500 -0.049 0.000 0.724 145 K HN 0.447 nan 8.250 nan 0.000 0.446 146 T N -1.859 112.706 114.554 0.018 0.000 3.037 146 T HA 0.198 4.523 4.350 -0.042 0.000 0.251 146 T C 1.077 175.780 174.700 0.005 0.000 1.079 146 T CA -0.286 61.819 62.100 0.009 0.000 1.067 146 T CB 0.016 68.884 68.868 0.000 0.000 0.948 146 T HN -0.013 nan 8.240 nan 0.000 0.496 147 M N 2.229 121.833 119.600 0.006 0.000 2.252 147 M HA 0.196 4.651 4.480 -0.042 0.000 0.333 147 M C 0.222 176.496 176.300 -0.044 0.000 1.111 147 M CA -0.013 55.271 55.300 -0.026 0.000 1.140 147 M CB 0.576 33.148 32.600 -0.045 0.000 1.538 147 M HN -0.084 nan 8.290 nan 0.000 0.448 148 K N 4.530 124.883 120.400 -0.079 0.000 2.278 148 K HA 0.294 4.588 4.320 -0.042 0.000 0.237 148 K C -0.661 175.750 176.600 -0.315 0.000 1.229 148 K CA 0.184 56.379 56.287 -0.154 0.000 1.155 148 K CB -0.961 31.528 32.500 -0.017 0.000 1.590 148 K HN 0.570 nan 8.250 nan 0.000 0.290 149 I N 3.061 123.464 120.570 -0.278 0.000 2.371 149 I HA 0.080 4.225 4.170 -0.042 0.000 0.290 149 I C 0.862 176.763 176.117 -0.359 0.000 1.028 149 I CA -0.206 60.938 61.300 -0.259 0.000 1.345 149 I CB 0.483 38.325 38.000 -0.262 0.000 1.407 149 I HN 0.333 nan 8.210 nan 0.000 0.501 150 H N 4.681 123.848 119.070 0.162 0.000 2.771 150 H HA 0.276 4.806 4.556 -0.044 0.000 0.344 150 H C 0.592 175.835 175.328 -0.142 0.000 1.260 150 H CA -0.849 55.195 56.048 -0.007 0.000 1.276 150 H CB 1.280 31.023 29.762 -0.032 0.000 1.881 150 H HN 0.449 nan 8.280 nan 0.000 0.615 151 K N 0.856 121.247 120.400 -0.015 0.000 2.103 151 K HA -0.154 4.141 4.320 -0.042 0.000 0.207 151 K C 1.624 178.119 176.600 -0.175 0.000 1.048 151 K CA 1.767 57.983 56.287 -0.118 0.000 0.930 151 K CB 0.115 32.554 32.500 -0.102 0.000 0.716 151 K HN 0.601 nan 8.250 nan 0.000 0.444 152 E N 0.100 120.154 120.200 -0.243 0.000 2.085 152 E HA -0.243 4.082 4.350 -0.042 0.000 0.194 152 E C 1.696 178.139 176.600 -0.262 0.000 0.994 152 E CA 1.663 57.889 56.400 -0.289 0.000 0.801 152 E CB -0.914 28.564 29.700 -0.370 0.000 0.743 152 E HN 0.619 nan 8.360 nan 0.000 0.453 153 H N 0.733 119.729 119.070 -0.123 0.000 2.421 153 H HA 0.043 4.579 4.556 -0.032 0.000 0.298 153 H C 2.335 177.531 175.328 -0.219 0.000 1.087 153 H CA 1.373 57.321 56.048 -0.167 0.000 1.330 153 H CB 0.006 29.647 29.762 -0.201 0.000 1.388 153 H HN 0.077 nan 8.280 nan 0.000 0.526 154 L N -0.615 120.510 121.223 -0.163 0.000 2.068 154 L HA -0.078 4.236 4.340 -0.042 0.000 0.204 154 L C 2.331 179.118 176.870 -0.139 0.000 1.076 154 L CA 0.375 55.079 54.840 -0.227 0.000 0.753 154 L CB -0.280 41.598 42.059 -0.303 0.000 0.910 154 L HN 0.104 nan 8.230 nan 0.000 0.439 155 V N -0.569 119.269 119.914 -0.127 0.000 3.026 155 V HA -0.237 3.858 4.120 -0.042 0.000 0.265 155 V C 2.071 178.122 176.094 -0.072 0.000 1.121 155 V CA 2.046 64.288 62.300 -0.096 0.000 1.142 155 V CB -0.271 31.492 31.823 -0.100 0.000 0.730 155 V HN 0.492 nan 8.190 nan 0.000 0.503 156 T N -1.920 112.593 114.554 -0.069 0.000 2.971 156 T HA 0.045 4.370 4.350 -0.042 0.000 0.252 156 T C 1.728 176.404 174.700 -0.039 0.000 1.022 156 T CA 0.945 63.017 62.100 -0.047 0.000 0.980 156 T CB 0.294 69.139 68.868 -0.038 0.000 1.044 156 T HN 0.712 nan 8.240 nan 0.000 0.501 157 S N -0.262 115.407 115.700 -0.052 0.000 2.527 157 S HA 0.412 4.857 4.470 -0.042 0.000 0.227 157 S C 1.967 176.548 174.600 -0.031 0.000 1.059 157 S CA 0.878 59.050 58.200 -0.047 0.000 0.919 157 S CB 0.077 63.233 63.200 -0.074 0.000 0.805 157 S HN 0.546 nan 8.310 nan 0.000 0.500 158 G N 0.848 109.631 108.800 -0.029 0.000 2.184 158 G HA2 -0.316 3.619 3.960 -0.042 0.000 0.264 158 G HA3 -0.316 3.619 3.960 -0.042 0.000 0.264 158 G C 0.836 175.749 174.900 0.021 0.000 0.975 158 G CA 0.510 45.610 45.100 -0.000 0.000 0.642 158 G HN 0.922 nan 8.290 nan 0.000 0.536 159 V N 1.184 121.095 119.914 -0.004 0.000 2.427 159 V HA 0.154 4.249 4.120 -0.042 0.000 0.248 159 V C 2.768 178.946 176.094 0.140 0.000 1.051 159 V CA 2.981 65.301 62.300 0.034 0.000 1.048 159 V CB -0.627 31.183 31.823 -0.022 0.000 0.666 159 V HN 0.852 nan 8.190 nan 0.000 0.456 160 G N -0.909 107.967 108.800 0.127 0.000 2.448 160 G HA2 -0.307 3.628 3.960 -0.042 0.000 0.219 160 G HA3 -0.307 3.628 3.960 -0.042 0.000 0.219 160 G C 1.605 176.672 174.900 0.280 0.000 1.127 160 G CA 1.034 46.312 45.100 0.295 0.000 0.766 160 G HN 0.538 nan 8.290 nan 0.000 0.552 161 K N -0.399 120.115 120.400 0.189 0.000 2.031 161 K HA 0.034 4.329 4.320 -0.042 0.000 0.205 161 K C 2.296 179.060 176.600 0.274 0.000 1.049 161 K CA 0.873 57.284 56.287 0.207 0.000 0.939 161 K CB -0.217 32.354 32.500 0.119 0.000 0.717 161 K HN 0.228 nan 8.250 nan 0.000 0.438 162 I N 0.566 121.258 120.570 0.203 0.000 2.252 162 I HA -0.206 3.939 4.170 -0.042 0.000 0.245 162 I C 1.692 177.933 176.117 0.205 0.000 1.102 162 I CA 1.084 62.512 61.300 0.214 0.000 1.385 162 I CB -0.025 38.038 38.000 0.106 0.000 1.064 162 I HN -0.043 nan 8.210 nan 0.000 0.414 163 V N 0.124 120.110 119.914 0.118 0.000 2.332 163 V HA -0.347 3.748 4.120 -0.042 0.000 0.248 163 V C 2.331 178.522 176.094 0.163 0.000 1.055 163 V CA 2.426 64.755 62.300 0.048 0.000 1.038 163 V CB -1.226 30.653 31.823 0.093 0.000 0.651 163 V HN 0.593 nan 8.190 nan 0.000 0.450 164 Y N 0.130 120.530 120.300 0.167 0.000 2.181 164 Y HA -0.315 4.209 4.550 -0.043 0.000 0.288 164 Y C 2.289 178.313 175.900 0.206 0.000 1.146 164 Y CA 2.059 60.255 58.100 0.159 0.000 1.164 164 Y CB -0.420 38.137 38.460 0.162 0.000 0.982 164 Y HN 0.256 nan 8.280 nan 0.000 0.515 165 F N -0.215 119.819 119.950 0.139 0.000 2.091 165 F HA -0.322 4.179 4.527 -0.044 0.000 0.299 165 F C 1.807 177.654 175.800 0.080 0.000 1.103 165 F CA 1.798 59.855 58.000 0.096 0.000 1.228 165 F CB -1.047 38.078 39.000 0.209 0.000 0.984 165 F HN 0.108 nan 8.300 nan 0.000 0.477 166 Y N 0.630 120.837 120.300 -0.154 0.000 2.256 166 Y HA -0.209 4.318 4.550 -0.039 0.000 0.288 166 Y C 3.024 178.735 175.900 -0.315 0.000 1.155 166 Y CA 1.358 59.309 58.100 -0.248 0.000 1.203 166 Y CB -1.270 37.153 38.460 -0.062 0.000 0.980 166 Y HN 0.281 nan 8.280 nan 0.000 0.530 167 S N -0.206 115.396 115.700 -0.162 0.000 2.453 167 S HA -0.094 4.351 4.470 -0.042 0.000 0.231 167 S C 1.601 176.016 174.600 -0.307 0.000 1.005 167 S CA 1.129 59.193 58.200 -0.227 0.000 0.949 167 S CB -0.896 62.160 63.200 -0.240 0.000 0.774 167 S HN 0.588 nan 8.310 nan 0.000 0.510 168 I N -1.777 118.536 120.570 -0.429 0.000 4.154 168 I HA 0.403 4.548 4.170 -0.042 0.000 0.334 168 I C 0.121 176.024 176.117 -0.357 0.000 1.371 168 I CA -0.644 60.443 61.300 -0.355 0.000 1.110 168 I CB -0.227 37.561 38.000 -0.354 0.000 1.085 168 I HN -0.013 nan 8.210 nan 0.000 0.398 169 N N 4.786 123.156 118.700 -0.551 0.000 2.423 169 N HA 0.070 4.784 4.740 -0.042 0.000 0.275 169 N C -1.323 173.984 175.510 -0.338 0.000 1.283 169 N CA -1.708 50.968 53.050 -0.624 0.000 0.932 169 N CB 0.645 38.551 38.487 -0.968 0.000 1.185 169 N HN 0.182 nan 8.380 nan 0.000 0.483 170 P HA -0.081 nan 4.420 nan 0.000 0.231 170 P C -0.013 177.212 177.300 -0.125 0.000 1.158 170 P CA 1.073 64.089 63.100 -0.140 0.000 0.763 170 P CB 0.259 31.906 31.700 -0.088 0.000 0.805 171 K N -0.837 119.474 120.400 -0.148 0.000 2.404 171 K HA 0.096 4.391 4.320 -0.042 0.000 0.194 171 K C 0.661 177.176 176.600 -0.142 0.000 1.023 171 K CA 0.016 56.233 56.287 -0.117 0.000 1.094 171 K CB 0.204 32.650 32.500 -0.090 0.000 0.841 171 K HN 0.002 nan 8.250 nan 0.000 0.523 172 E N 1.295 121.383 120.200 -0.186 0.000 2.231 172 E HA 0.158 4.483 4.350 -0.042 0.000 0.277 172 E C -0.725 175.797 176.600 -0.130 0.000 0.999 172 E CA -0.572 55.710 56.400 -0.197 0.000 0.827 172 E CB 1.002 30.532 29.700 -0.285 0.000 1.101 172 E HN 0.044 nan 8.360 nan 0.000 0.393 173 S N 3.056 118.697 115.700 -0.099 0.000 2.566 173 S HA -0.013 4.432 4.470 -0.042 0.000 0.280 173 S C 1.121 175.681 174.600 -0.067 0.000 1.343 173 S CA -0.317 57.843 58.200 -0.068 0.000 1.036 173 S CB 0.750 63.922 63.200 -0.047 0.000 0.866 173 S HN 0.617 nan 8.310 nan 0.000 0.526 174 K N 0.702 121.069 120.400 -0.055 0.000 2.211 174 K HA -0.173 4.122 4.320 -0.042 0.000 0.204 174 K C 1.308 177.882 176.600 -0.043 0.000 1.047 174 K CA 1.422 57.678 56.287 -0.051 0.000 0.935 174 K CB -0.054 32.421 32.500 -0.041 0.000 0.728 174 K HN 0.592 nan 8.250 nan 0.000 0.452 175 E N -0.356 119.823 120.200 -0.035 0.000 2.076 175 E HA -0.090 4.235 4.350 -0.042 0.000 0.190 175 E C 1.839 178.426 176.600 -0.022 0.000 0.979 175 E CA 0.860 57.244 56.400 -0.026 0.000 0.807 175 E CB 0.090 29.779 29.700 -0.019 0.000 0.761 175 E HN 0.028 nan 8.360 nan 0.000 0.454 176 V N 0.335 120.237 119.914 -0.020 0.000 2.379 176 V HA -0.098 3.997 4.120 -0.042 0.000 0.243 176 V C 2.313 178.407 176.094 0.000 0.000 1.035 176 V CA 1.313 63.617 62.300 0.008 0.000 1.035 176 V CB -0.329 31.505 31.823 0.019 0.000 0.673 176 V HN 0.124 nan 8.190 nan 0.000 0.457 177 R N 0.148 120.622 120.500 -0.043 0.000 2.113 177 R HA -0.248 4.067 4.340 -0.042 0.000 0.244 177 R C 2.355 178.617 176.300 -0.063 0.000 1.142 177 R CA 1.927 57.984 56.100 -0.071 0.000 0.953 177 R CB -0.546 29.694 30.300 -0.100 0.000 0.860 177 R HN 0.524 nan 8.270 nan 0.000 0.438 178 A N -0.091 122.697 122.820 -0.054 0.000 1.883 178 A HA -0.178 4.117 4.320 -0.042 0.000 0.217 178 A C 2.196 179.744 177.584 -0.059 0.000 1.186 178 A CA 2.125 54.131 52.037 -0.052 0.000 0.624 178 A CB -0.591 18.384 19.000 -0.042 0.000 0.822 178 A HN 0.400 nan 8.150 nan 0.000 0.444 179 S N -0.256 115.413 115.700 -0.051 0.000 2.402 179 S HA 0.041 4.486 4.470 -0.042 0.000 0.229 179 S C 2.193 176.728 174.600 -0.109 0.000 1.021 179 S CA 1.033 59.192 58.200 -0.068 0.000 0.974 179 S CB -0.354 62.821 63.200 -0.043 0.000 0.800 179 S HN 0.790 nan 8.310 nan 0.000 0.484 180 A N 1.892 124.663 122.820 -0.082 0.000 1.929 180 A HA -0.021 4.274 4.320 -0.042 0.000 0.216 180 A C 2.040 179.538 177.584 -0.144 0.000 1.176 180 A CA 1.017 52.985 52.037 -0.114 0.000 0.628 180 A CB -0.308 18.685 19.000 -0.011 0.000 0.816 180 A HN 0.380 nan 8.150 nan 0.000 0.444 181 K N -0.070 120.266 120.400 -0.106 0.000 2.009 181 K HA -0.141 4.154 4.320 -0.042 0.000 0.210 181 K C 2.360 178.897 176.600 -0.106 0.000 1.049 181 K CA 1.240 57.475 56.287 -0.087 0.000 0.929 181 K CB -0.437 32.024 32.500 -0.064 0.000 0.714 181 K HN 0.418 nan 8.250 nan 0.000 0.440 182 A N 1.797 124.547 122.820 -0.117 0.000 1.903 182 A HA -0.223 4.072 4.320 -0.042 0.000 0.219 182 A C 2.207 179.647 177.584 -0.241 0.000 1.191 182 A CA 1.593 53.549 52.037 -0.135 0.000 0.638 182 A CB -0.863 18.068 19.000 -0.115 0.000 0.823 182 A HN 0.212 nan 8.150 nan 0.000 0.451 183 L N -0.716 120.279 121.223 -0.379 0.000 1.994 183 L HA -0.194 4.120 4.340 -0.042 0.000 0.208 183 L C 2.619 178.999 176.870 -0.816 0.000 1.071 183 L CA 1.498 55.866 54.840 -0.787 0.000 0.745 183 L CB -0.555 40.894 42.059 -1.016 0.000 0.892 183 L HN 0.294 nan 8.230 nan 0.000 0.431 184 V N -0.563 119.100 119.914 -0.418 0.000 2.278 184 V HA -0.360 3.735 4.120 -0.042 0.000 0.251 184 V C 2.599 178.693 176.094 0.000 0.000 1.062 184 V CA 1.767 64.018 62.300 -0.082 0.000 1.038 184 V CB -0.650 31.220 31.823 0.078 0.000 0.646 184 V HN 0.514 nan 8.190 nan 0.000 0.447 185 Q N -0.125 119.654 119.800 -0.036 0.000 2.061 185 Q HA -0.237 4.077 4.340 -0.042 0.000 0.204 185 Q C 2.333 178.350 176.000 0.029 0.000 0.984 185 Q CA 1.857 57.670 55.803 0.016 0.000 0.846 185 Q CB -0.497 28.238 28.738 -0.005 0.000 0.902 185 Q HN 0.640 nan 8.270 nan 0.000 0.421 186 K N -0.329 120.040 120.400 -0.052 0.000 2.026 186 K HA -0.152 4.143 4.320 -0.042 0.000 0.208 186 K C 1.838 178.556 176.600 0.198 0.000 1.048 186 K CA 1.150 57.446 56.287 0.014 0.000 0.929 186 K CB -0.069 32.379 32.500 -0.088 0.000 0.713 186 K HN 0.204 nan 8.250 nan 0.000 0.439 187 W N 1.297 122.606 121.300 0.014 0.000 2.402 187 W HA -0.051 4.582 4.660 -0.044 0.000 0.286 187 W C 2.183 178.690 176.519 -0.021 0.000 1.221 187 W CA 1.065 58.407 57.345 -0.005 0.000 1.257 187 W CB -1.324 28.132 29.460 -0.007 0.000 1.120 187 W HN 0.142 nan 8.180 nan 0.000 0.551 188 T N 0.050 114.743 114.554 0.232 0.000 2.788 188 T HA -0.256 4.069 4.350 -0.042 0.000 0.268 188 T C 1.560 176.377 174.700 0.196 0.000 1.044 188 T CA 1.870 64.080 62.100 0.183 0.000 1.139 188 T CB -0.476 68.538 68.868 0.243 0.000 0.867 188 T HN 0.173 nan 8.240 nan 0.000 0.454 189 N N 0.497 119.306 118.700 0.182 0.000 2.171 189 N HA -0.105 4.610 4.740 -0.042 0.000 0.184 189 N C 1.940 177.537 175.510 0.144 0.000 1.021 189 N CA 0.856 54.006 53.050 0.167 0.000 0.854 189 N CB 0.074 38.641 38.487 0.132 0.000 0.994 189 N HN 0.224 nan 8.380 nan 0.000 0.426 190 E N 0.248 120.532 120.200 0.141 0.000 2.023 190 E HA -0.147 4.178 4.350 -0.042 0.000 0.196 190 E C 2.132 178.745 176.600 0.022 0.000 1.003 190 E CA 1.067 57.532 56.400 0.109 0.000 0.809 190 E CB -0.759 29.013 29.700 0.121 0.000 0.755 190 E HN 0.220 nan 8.360 nan 0.000 0.449 191 V N 0.522 120.384 119.914 -0.087 0.000 2.380 191 V HA -0.228 3.867 4.120 -0.042 0.000 0.251 191 V C 1.853 177.772 176.094 -0.291 0.000 1.063 191 V CA 1.678 63.793 62.300 -0.308 0.000 1.055 191 V CB -0.447 31.011 31.823 -0.607 0.000 0.657 191 V HN 0.119 nan 8.190 nan 0.000 0.455 192 F N -0.138 119.840 119.950 0.048 0.000 2.706 192 F HA 0.262 4.765 4.527 -0.039 0.000 0.308 192 F C 1.269 177.088 175.800 0.031 0.000 1.095 192 F CA -1.030 56.991 58.000 0.035 0.000 1.244 192 F CB -0.183 38.838 39.000 0.036 0.000 1.063 192 F HN 0.142 nan 8.300 nan 0.000 0.582 193 K N 1.845 122.361 120.400 0.194 0.000 2.414 193 K HA 0.298 4.593 4.320 -0.042 0.000 0.272 193 K C -2.286 174.370 176.600 0.094 0.000 0.993 193 K CA -1.112 55.252 56.287 0.127 0.000 0.964 193 K CB -0.387 32.173 32.500 0.099 0.000 0.925 193 K HN -0.072 nan 8.250 nan 0.000 0.487 194 P HA 0.000 nan 4.420 nan 0.000 0.216 194 P CA 0.000 63.129 63.100 0.048 0.000 0.800 194 P CB 0.000 31.722 31.700 0.037 0.000 0.726