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 2gtp_1_D DATA FIRST_RESID 60 DATA SEQUENCE VLSAAEVMQW SQSLEKLLAN QTGQNVFGSF LKSEFSEENI EFWLACEDYK DATA SEQUENCE KTESDLLPCK AEEIYKAFVH SDAAKQINID FRTRESTAKK IKAPTPTCFD DATA SEQUENCE EAQKVIYTLM EKDSYPRFLK SDIYLNLLND LQ 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 60 V HA 0.000 nan 4.120 nan 0.000 0.244 60 V C 0.000 176.108 176.094 0.023 0.000 1.182 60 V CA 0.000 62.315 62.300 0.025 0.000 1.235 60 V CB 0.000 31.833 31.823 0.016 0.000 1.184 61 L N 2.123 123.361 121.223 0.026 0.000 2.349 61 L HA 0.800 5.140 4.340 0.001 0.000 0.275 61 L C 0.544 177.393 176.870 -0.035 0.000 1.115 61 L CA 0.933 55.782 54.840 0.015 0.000 0.820 61 L CB 1.292 43.379 42.059 0.048 0.000 1.135 61 L HN 1.026 nan 8.230 nan 0.000 0.445 62 S N 3.216 118.872 115.700 -0.074 0.000 2.738 62 S HA 0.701 5.172 4.470 0.001 0.000 0.284 62 S C 0.862 175.365 174.600 -0.162 0.000 1.146 62 S CA -0.230 57.911 58.200 -0.098 0.000 0.997 62 S CB 1.320 64.469 63.200 -0.085 0.000 1.081 62 S HN 0.818 nan 8.310 nan 0.000 0.553 63 A N 0.661 123.393 122.820 -0.146 0.000 1.862 63 A HA 0.420 4.741 4.320 0.001 0.000 0.211 63 A C 2.227 179.694 177.584 -0.196 0.000 1.220 63 A CA 0.983 52.913 52.037 -0.177 0.000 0.616 63 A CB -1.609 17.314 19.000 -0.129 0.000 0.878 63 A HN 0.944 nan 8.150 nan 0.000 0.453 64 A N 0.286 123.024 122.820 -0.137 0.000 1.909 64 A HA -0.343 3.978 4.320 0.001 0.000 0.221 64 A C 1.917 179.402 177.584 -0.165 0.000 1.223 64 A CA 2.790 54.757 52.037 -0.116 0.000 0.658 64 A CB -0.811 18.144 19.000 -0.074 0.000 0.831 64 A HN 0.604 nan 8.150 nan 0.000 0.462 65 E N -0.217 119.862 120.200 -0.202 0.000 2.086 65 E HA -0.175 4.176 4.350 0.001 0.000 0.200 65 E C 1.765 177.955 176.600 -0.684 0.000 1.012 65 E CA 2.006 58.229 56.400 -0.294 0.000 0.812 65 E CB -0.596 28.965 29.700 -0.232 0.000 0.743 65 E HN 0.287 nan 8.360 nan 0.000 0.453 66 V N -0.223 119.224 119.914 -0.777 0.000 2.453 66 V HA -0.273 3.847 4.120 0.001 0.000 0.247 66 V C 2.851 178.735 176.094 -0.350 0.000 1.048 66 V CA 2.514 64.189 62.300 -1.042 0.000 1.049 66 V CB -0.869 30.509 31.823 -0.743 0.000 0.672 66 V HN 0.610 nan 8.190 nan 0.000 0.457 67 M N -1.052 118.431 119.600 -0.196 0.000 2.159 67 M HA -0.227 4.254 4.480 0.001 0.000 0.263 67 M C 2.046 178.387 176.300 0.069 0.000 1.063 67 M CA 2.346 57.647 55.300 0.002 0.000 1.110 67 M CB -1.426 31.149 32.600 -0.041 0.000 1.374 67 M HN 0.494 nan 8.290 nan 0.000 0.411 68 Q N -1.047 118.753 119.800 0.000 0.000 2.364 68 Q HA -0.146 4.195 4.340 0.001 0.000 0.207 68 Q C 1.799 177.961 176.000 0.271 0.000 0.970 68 Q CA 1.271 57.130 55.803 0.094 0.000 0.888 68 Q CB -0.180 28.595 28.738 0.061 0.000 0.951 68 Q HN 0.961 nan 8.270 nan 0.000 0.469 69 W N 0.151 121.543 121.300 0.154 0.000 2.465 69 W HA -0.075 4.586 4.660 0.001 0.000 0.268 69 W C 2.353 178.953 176.519 0.134 0.000 1.242 69 W CA 1.231 58.674 57.345 0.164 0.000 1.248 69 W CB -0.898 28.728 29.460 0.276 0.000 1.118 69 W HN 0.196 nan 8.180 nan 0.000 0.587 70 S N -0.692 115.170 115.700 0.270 0.000 2.522 70 S HA -0.104 4.367 4.470 0.001 0.000 0.227 70 S C 1.617 176.309 174.600 0.153 0.000 0.986 70 S CA 0.539 58.797 58.200 0.096 0.000 0.929 70 S CB -0.199 63.017 63.200 0.026 0.000 0.769 70 S HN 0.219 nan 8.310 nan 0.000 0.529 71 Q N 1.454 121.361 119.800 0.177 0.000 2.046 71 Q HA 0.041 4.381 4.340 0.001 0.000 0.200 71 Q C 0.878 176.967 176.000 0.149 0.000 0.975 71 Q CA 1.415 57.299 55.803 0.135 0.000 0.836 71 Q CB -0.128 28.676 28.738 0.111 0.000 0.896 71 Q HN 0.813 nan 8.270 nan 0.000 0.428 72 S N -1.929 113.866 115.700 0.157 0.000 2.567 72 S HA 0.219 4.690 4.470 0.001 0.000 0.270 72 S C 0.158 174.571 174.600 -0.312 0.000 1.152 72 S CA -0.763 57.434 58.200 -0.005 0.000 0.835 72 S CB 0.730 63.921 63.200 -0.016 0.000 1.115 72 S HN 0.064 nan 8.310 nan 0.000 0.459 73 L N 1.506 122.230 121.223 -0.832 0.000 2.141 73 L HA 0.143 4.483 4.340 0.001 0.000 0.209 73 L C 2.415 178.985 176.870 -0.501 0.000 1.094 73 L CA 2.463 56.631 54.840 -1.119 0.000 0.763 73 L CB -0.891 40.380 42.059 -1.313 0.000 0.908 73 L HN 1.027 nan 8.230 nan 0.000 0.437 74 E N -0.820 119.273 120.200 -0.178 0.000 2.077 74 E HA -0.235 4.116 4.350 0.001 0.000 0.193 74 E C 2.136 178.692 176.600 -0.073 0.000 0.989 74 E CA 1.595 57.962 56.400 -0.055 0.000 0.800 74 E CB 0.082 29.788 29.700 0.010 0.000 0.746 74 E HN 0.310 nan 8.360 nan 0.000 0.452 75 K N 0.032 120.405 120.400 -0.045 0.000 2.097 75 K HA -0.091 4.230 4.320 0.001 0.000 0.205 75 K C 2.036 178.643 176.600 0.012 0.000 1.050 75 K CA 0.958 57.277 56.287 0.054 0.000 0.938 75 K CB -0.714 31.873 32.500 0.144 0.000 0.718 75 K HN 0.260 nan 8.250 nan 0.000 0.442 76 L N 0.579 121.682 121.223 -0.200 0.000 2.056 76 L HA 0.083 4.423 4.340 0.001 0.000 0.207 76 L C 1.827 178.345 176.870 -0.588 0.000 1.078 76 L CA 1.793 56.267 54.840 -0.610 0.000 0.749 76 L CB -0.400 41.277 42.059 -0.638 0.000 0.901 76 L HN 0.180 nan 8.230 nan 0.000 0.433 77 L N -0.808 120.151 121.223 -0.439 0.000 2.591 77 L HA 0.103 4.444 4.340 0.001 0.000 0.228 77 L C 2.429 179.258 176.870 -0.070 0.000 1.133 77 L CA 0.455 55.094 54.840 -0.334 0.000 0.880 77 L CB -0.748 40.947 42.059 -0.607 0.000 1.033 77 L HN 0.309 nan 8.230 nan 0.000 0.450 78 A N 1.266 124.067 122.820 -0.033 0.000 1.908 78 A HA -0.150 4.171 4.320 0.001 0.000 0.218 78 A C 0.973 178.608 177.584 0.084 0.000 1.181 78 A CA 1.300 53.376 52.037 0.065 0.000 0.627 78 A CB -0.584 18.463 19.000 0.078 0.000 0.818 78 A HN 0.652 nan 8.150 nan 0.000 0.445 79 N N -1.411 117.333 118.700 0.072 0.000 2.362 79 N HA 0.297 5.038 4.740 0.001 0.000 0.299 79 N C 0.451 176.004 175.510 0.072 0.000 1.170 79 N CA -0.029 53.083 53.050 0.103 0.000 0.825 79 N CB 1.070 39.660 38.487 0.171 0.000 1.299 79 N HN 0.382 nan 8.380 nan 0.000 0.502 80 Q N 0.563 120.415 119.800 0.087 0.000 2.224 80 Q HA -0.099 4.242 4.340 0.001 0.000 0.203 80 Q C 0.713 176.759 176.000 0.076 0.000 0.970 80 Q CA 1.551 57.398 55.803 0.074 0.000 0.865 80 Q CB -0.236 28.546 28.738 0.072 0.000 0.922 80 Q HN 0.675 nan 8.270 nan 0.000 0.445 81 T N 0.799 115.428 114.554 0.125 0.000 2.674 81 T HA -0.106 4.245 4.350 0.001 0.000 0.265 81 T C 1.797 176.555 174.700 0.095 0.000 1.039 81 T CA 1.544 63.750 62.100 0.177 0.000 1.150 81 T CB -0.774 68.279 68.868 0.307 0.000 0.864 81 T HN 0.644 nan 8.240 nan 0.000 0.427 82 G N 0.844 109.596 108.800 -0.079 0.000 2.442 82 G HA2 -0.242 3.718 3.960 0.001 0.000 0.219 82 G HA3 -0.242 3.718 3.960 0.001 0.000 0.219 82 G C 1.510 176.155 174.900 -0.426 0.000 1.141 82 G CA 0.782 45.414 45.100 -0.780 0.000 0.763 82 G HN 0.500 nan 8.290 nan 0.000 0.554 83 Q N 0.200 119.880 119.800 -0.200 0.000 2.045 83 Q HA -0.150 4.191 4.340 0.001 0.000 0.206 83 Q C 2.613 178.603 176.000 -0.018 0.000 0.991 83 Q CA 1.470 57.232 55.803 -0.069 0.000 0.851 83 Q CB -0.206 28.544 28.738 0.021 0.000 0.911 83 Q HN 0.354 nan 8.270 nan 0.000 0.418 84 N N -0.085 118.620 118.700 0.009 0.000 2.069 84 N HA -0.142 4.599 4.740 0.001 0.000 0.191 84 N C 1.849 177.392 175.510 0.055 0.000 1.031 84 N CA 1.265 54.339 53.050 0.039 0.000 0.852 84 N CB -0.360 38.168 38.487 0.068 0.000 1.018 84 N HN 0.068 nan 8.380 nan 0.000 0.423 85 V N 0.758 120.720 119.914 0.079 0.000 2.379 85 V HA -0.156 3.965 4.120 0.001 0.000 0.245 85 V C 2.004 178.208 176.094 0.183 0.000 1.044 85 V CA 1.096 63.514 62.300 0.197 0.000 1.036 85 V CB -0.616 31.416 31.823 0.347 0.000 0.664 85 V HN 0.141 nan 8.190 nan 0.000 0.453 86 F N 2.131 121.912 119.950 -0.282 0.000 2.186 86 F HA 0.032 4.559 4.527 0.001 0.000 0.299 86 F C 2.145 177.831 175.800 -0.190 0.000 1.090 86 F CA 1.256 58.909 58.000 -0.579 0.000 1.307 86 F CB -0.926 37.590 39.000 -0.806 0.000 1.019 86 F HN 0.130 nan 8.300 nan 0.000 0.489 87 G N -0.468 108.229 108.800 -0.172 0.000 2.446 87 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 87 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 87 G C 1.846 176.657 174.900 -0.148 0.000 1.168 87 G CA 1.120 46.106 45.100 -0.190 0.000 0.771 87 G HN 0.425 nan 8.290 nan 0.000 0.551 88 S N 0.447 116.129 115.700 -0.031 0.000 2.374 88 S HA -0.162 4.309 4.470 0.001 0.000 0.227 88 S C 1.923 176.537 174.600 0.024 0.000 1.037 88 S CA 1.374 59.583 58.200 0.014 0.000 1.024 88 S CB -0.417 62.844 63.200 0.100 0.000 0.861 88 S HN 0.395 nan 8.310 nan 0.000 0.456 89 F N 2.419 122.338 119.950 -0.051 0.000 2.102 89 F HA -0.048 4.480 4.527 0.001 0.000 0.298 89 F C 1.846 177.552 175.800 -0.156 0.000 1.105 89 F CA 1.162 59.158 58.000 -0.006 0.000 1.239 89 F CB -0.497 38.630 39.000 0.212 0.000 0.991 89 F HN 0.088 nan 8.300 nan 0.000 0.474 90 L N -0.160 120.827 121.223 -0.393 0.000 2.083 90 L HA -0.248 4.093 4.340 0.001 0.000 0.209 90 L C 2.658 179.301 176.870 -0.377 0.000 1.083 90 L CA 1.730 56.290 54.840 -0.465 0.000 0.752 90 L CB -1.120 40.651 42.059 -0.481 0.000 0.899 90 L HN 0.052 nan 8.230 nan 0.000 0.433 91 K N 0.423 120.632 120.400 -0.319 0.000 2.097 91 K HA -0.152 4.168 4.320 0.001 0.000 0.206 91 K C 2.367 178.664 176.600 -0.504 0.000 1.049 91 K CA 1.561 57.641 56.287 -0.345 0.000 0.933 91 K CB -0.512 31.843 32.500 -0.243 0.000 0.717 91 K HN 0.669 nan 8.250 nan 0.000 0.442 92 S N -0.021 115.437 115.700 -0.403 0.000 2.447 92 S HA -0.014 4.457 4.470 0.001 0.000 0.233 92 S C 1.560 175.963 174.600 -0.328 0.000 1.006 92 S CA 1.193 59.174 58.200 -0.365 0.000 0.957 92 S CB -0.227 62.846 63.200 -0.213 0.000 0.773 92 S HN 0.677 nan 8.310 nan 0.000 0.507 93 E N 0.097 120.068 120.200 -0.383 0.000 2.476 93 E HA 0.258 4.608 4.350 0.001 0.000 0.196 93 E C -0.813 175.851 176.600 0.107 0.000 1.029 93 E CA -0.451 55.860 56.400 -0.149 0.000 0.896 93 E CB -0.089 29.402 29.700 -0.348 0.000 1.012 93 E HN 0.522 nan 8.360 nan 0.000 0.475 94 F N 0.933 120.788 119.950 -0.159 0.000 3.074 94 F HA -0.246 4.282 4.527 0.001 0.000 0.287 94 F C 0.684 176.426 175.800 -0.097 0.000 0.932 94 F CA 0.998 58.935 58.000 -0.106 0.000 0.995 94 F CB -2.334 36.619 39.000 -0.078 0.000 0.966 94 F HN 0.037 nan 8.300 nan 0.000 0.721 95 S N -1.824 113.856 115.700 -0.033 0.000 3.031 95 S HA 0.140 4.611 4.470 0.001 0.000 0.253 95 S C 1.259 175.817 174.600 -0.070 0.000 0.996 95 S CA -0.023 58.158 58.200 -0.032 0.000 1.098 95 S CB 0.241 63.416 63.200 -0.042 0.000 1.042 95 S HN 0.519 nan 8.310 nan 0.000 0.593 96 E N 2.688 122.835 120.200 -0.088 0.000 2.268 96 E HA -0.227 4.123 4.350 0.001 0.000 0.195 96 E C 1.544 178.154 176.600 0.017 0.000 0.995 96 E CA 1.280 57.626 56.400 -0.090 0.000 0.836 96 E CB -0.377 29.260 29.700 -0.105 0.000 0.763 96 E HN 0.806 nan 8.360 nan 0.000 0.491 97 E N 1.794 122.040 120.200 0.077 0.000 2.209 97 E HA -0.214 4.137 4.350 0.001 0.000 0.196 97 E C 1.210 177.915 176.600 0.175 0.000 0.993 97 E CA 0.931 57.455 56.400 0.207 0.000 0.819 97 E CB -0.461 29.368 29.700 0.214 0.000 0.745 97 E HN 0.209 nan 8.360 nan 0.000 0.477 98 N N 1.290 120.046 118.700 0.095 0.000 2.106 98 N HA -0.098 4.642 4.740 0.001 0.000 0.188 98 N C 2.139 177.739 175.510 0.151 0.000 1.029 98 N CA 1.268 54.386 53.050 0.113 0.000 0.848 98 N CB -0.413 38.114 38.487 0.066 0.000 1.007 98 N HN 0.297 nan 8.380 nan 0.000 0.423 99 I N 1.455 122.074 120.570 0.083 0.000 2.315 99 I HA -0.185 3.986 4.170 0.001 0.000 0.248 99 I C 1.743 177.947 176.117 0.144 0.000 1.117 99 I CA 1.199 62.572 61.300 0.121 0.000 1.404 99 I CB 0.062 38.078 38.000 0.027 0.000 1.071 99 I HN 0.126 nan 8.210 nan 0.000 0.419 100 E N 0.052 120.314 120.200 0.102 0.000 2.110 100 E HA -0.256 4.095 4.350 0.001 0.000 0.193 100 E C 1.948 178.451 176.600 -0.161 0.000 0.988 100 E CA 1.340 57.799 56.400 0.099 0.000 0.804 100 E CB -0.185 29.677 29.700 0.271 0.000 0.745 100 E HN 0.516 nan 8.360 nan 0.000 0.458 101 F N 0.126 119.737 119.950 -0.565 0.000 2.113 101 F HA -0.163 4.364 4.527 0.000 0.000 0.297 101 F C 1.998 177.552 175.800 -0.411 0.000 1.103 101 F CA 1.345 58.748 58.000 -0.994 0.000 1.248 101 F CB -0.505 38.024 39.000 -0.785 0.000 0.999 101 F HN 0.068 nan 8.300 nan 0.000 0.475 102 W N 1.084 122.159 121.300 -0.376 0.000 2.321 102 W HA -0.237 4.422 4.660 -0.000 0.000 0.306 102 W C 2.000 178.332 176.519 -0.312 0.000 1.217 102 W CA 2.440 59.587 57.345 -0.329 0.000 1.257 102 W CB -0.486 28.930 29.460 -0.073 0.000 1.145 102 W HN 0.079 nan 8.180 nan 0.000 0.509 103 L N 0.130 121.323 121.223 -0.050 0.000 2.093 103 L HA -0.146 4.194 4.340 0.001 0.000 0.208 103 L C 2.712 179.418 176.870 -0.274 0.000 1.085 103 L CA 1.300 56.051 54.840 -0.148 0.000 0.755 103 L CB -1.258 40.828 42.059 0.044 0.000 0.904 103 L HN 0.069 nan 8.230 nan 0.000 0.435 104 A N -0.919 121.708 122.820 -0.322 0.000 1.933 104 A HA -0.212 4.109 4.320 0.001 0.000 0.218 104 A C 2.386 179.740 177.584 -0.385 0.000 1.175 104 A CA 1.757 53.618 52.037 -0.294 0.000 0.628 104 A CB -1.082 17.753 19.000 -0.276 0.000 0.814 104 A HN 0.536 nan 8.150 nan 0.000 0.444 105 C N -0.689 118.221 119.300 -0.649 0.000 2.446 105 C HA -0.045 4.415 4.460 0.001 0.000 0.277 105 C C 2.667 177.447 174.990 -0.349 0.000 1.275 105 C CA 0.921 59.611 59.018 -0.547 0.000 1.727 105 C CB -0.991 26.305 27.740 -0.741 0.000 2.010 105 C HN 0.588 nan 8.230 nan 0.000 0.486 106 E N 1.053 120.937 120.200 -0.527 0.000 2.058 106 E HA -0.239 4.112 4.350 0.001 0.000 0.194 106 E C 1.633 178.095 176.600 -0.230 0.000 0.997 106 E CA 1.930 58.059 56.400 -0.451 0.000 0.801 106 E CB -0.689 28.627 29.700 -0.640 0.000 0.746 106 E HN 0.733 nan 8.360 nan 0.000 0.450 107 D N -0.429 119.865 120.400 -0.177 0.000 2.117 107 D HA -0.206 4.434 4.640 0.001 0.000 0.197 107 D C 2.060 178.334 176.300 -0.043 0.000 0.987 107 D CA 0.916 54.861 54.000 -0.092 0.000 0.829 107 D CB -0.298 40.466 40.800 -0.060 0.000 0.961 107 D HN 0.187 nan 8.370 nan 0.000 0.460 108 Y N 1.049 121.272 120.300 -0.127 0.000 2.193 108 Y HA -0.206 4.344 4.550 -0.000 0.000 0.285 108 Y C 1.926 177.797 175.900 -0.048 0.000 1.166 108 Y CA 1.782 59.849 58.100 -0.055 0.000 1.181 108 Y CB -0.003 38.449 38.460 -0.012 0.000 0.976 108 Y HN -0.088 nan 8.280 nan 0.000 0.520 109 K N 0.088 120.506 120.400 0.029 0.000 2.097 109 K HA -0.154 4.167 4.320 0.001 0.000 0.206 109 K C 1.849 178.373 176.600 -0.127 0.000 1.049 109 K CA 1.836 58.095 56.287 -0.046 0.000 0.933 109 K CB -0.118 32.355 32.500 -0.045 0.000 0.717 109 K HN 0.304 nan 8.250 nan 0.000 0.442 110 K N 0.373 120.700 120.400 -0.120 0.000 2.432 110 K HA 0.028 4.349 4.320 0.001 0.000 0.196 110 K C 0.500 177.024 176.600 -0.127 0.000 1.038 110 K CA 0.401 56.623 56.287 -0.109 0.000 0.986 110 K CB 0.147 32.595 32.500 -0.087 0.000 0.782 110 K HN 0.038 nan 8.250 nan 0.000 0.485 111 T N 1.580 116.026 114.554 -0.181 0.000 2.855 111 T HA 0.010 4.361 4.350 0.001 0.000 0.314 111 T C 0.110 174.693 174.700 -0.195 0.000 1.077 111 T CA -0.038 61.947 62.100 -0.192 0.000 1.095 111 T CB 0.829 69.539 68.868 -0.263 0.000 0.987 111 T HN 0.008 nan 8.240 nan 0.000 0.546 112 E N 0.880 120.996 120.200 -0.139 0.000 2.301 112 E HA 0.281 4.632 4.350 0.001 0.000 0.275 112 E C 1.205 177.737 176.600 -0.114 0.000 1.030 112 E CA 0.055 56.390 56.400 -0.108 0.000 0.852 112 E CB 1.002 30.660 29.700 -0.071 0.000 1.060 112 E HN 0.544 nan 8.360 nan 0.000 0.401 113 S N 3.303 118.945 115.700 -0.096 0.000 2.426 113 S HA -0.337 4.134 4.470 0.001 0.000 0.253 113 S C 1.061 175.624 174.600 -0.061 0.000 1.104 113 S CA 2.469 60.622 58.200 -0.078 0.000 1.158 113 S CB -0.386 62.782 63.200 -0.054 0.000 1.043 113 S HN 0.644 nan 8.310 nan 0.000 0.443 114 D N 0.975 121.346 120.400 -0.049 0.000 2.104 114 D HA -0.056 4.585 4.640 0.001 0.000 0.194 114 D C 1.949 178.233 176.300 -0.026 0.000 0.994 114 D CA 1.759 55.740 54.000 -0.032 0.000 0.830 114 D CB -0.705 40.080 40.800 -0.026 0.000 0.959 114 D HN 0.583 nan 8.370 nan 0.000 0.452 115 L N 0.121 121.322 121.223 -0.036 0.000 2.628 115 L HA 0.378 4.719 4.340 0.001 0.000 0.229 115 L C 2.050 178.915 176.870 -0.007 0.000 1.137 115 L CA 0.257 55.086 54.840 -0.018 0.000 0.909 115 L CB -1.490 40.557 42.059 -0.020 0.000 1.137 115 L HN 0.049 nan 8.230 nan 0.000 0.470 116 L N -0.538 120.665 121.223 -0.033 0.000 2.093 116 L HA -0.085 4.255 4.340 0.001 0.000 0.208 116 L C 0.301 177.267 176.870 0.159 0.000 1.085 116 L CA 1.157 55.996 54.840 -0.002 0.000 0.755 116 L CB -1.417 40.593 42.059 -0.082 0.000 0.904 116 L HN 0.315 nan 8.230 nan 0.000 0.435 117 P HA -0.169 nan 4.420 nan 0.000 0.216 117 P C 1.785 179.156 177.300 0.118 0.000 1.153 117 P CA 1.531 64.688 63.100 0.094 0.000 0.858 117 P CB -0.054 31.675 31.700 0.047 0.000 0.789 118 C N -1.279 118.083 119.300 0.104 0.000 2.476 118 C HA -0.021 4.440 4.460 0.001 0.000 0.278 118 C C 2.642 177.725 174.990 0.155 0.000 1.274 118 C CA 0.800 59.881 59.018 0.105 0.000 1.713 118 C CB -1.298 26.484 27.740 0.070 0.000 2.039 118 C HN 0.175 nan 8.230 nan 0.000 0.484 119 K N 1.254 121.770 120.400 0.193 0.000 2.063 119 K HA -0.085 4.235 4.320 0.001 0.000 0.208 119 K C 2.042 178.879 176.600 0.395 0.000 1.048 119 K CA 1.669 58.122 56.287 0.278 0.000 0.928 119 K CB -0.375 32.300 32.500 0.293 0.000 0.713 119 K HN 0.425 nan 8.250 nan 0.000 0.442 120 A N 0.509 123.621 122.820 0.485 0.000 1.877 120 A HA -0.229 4.091 4.320 0.001 0.000 0.216 120 A C 2.108 179.926 177.584 0.391 0.000 1.186 120 A CA 1.955 54.269 52.037 0.461 0.000 0.620 120 A CB -0.629 18.543 19.000 0.287 0.000 0.822 120 A HN 0.493 nan 8.150 nan 0.000 0.443 121 E N -0.417 119.936 120.200 0.255 0.000 2.077 121 E HA -0.241 4.110 4.350 0.001 0.000 0.193 121 E C 2.047 178.793 176.600 0.243 0.000 0.989 121 E CA 1.336 57.869 56.400 0.222 0.000 0.800 121 E CB -0.154 29.625 29.700 0.132 0.000 0.746 121 E HN 0.746 nan 8.360 nan 0.000 0.452 122 E N 0.286 120.603 120.200 0.194 0.000 2.058 122 E HA -0.225 4.126 4.350 0.001 0.000 0.194 122 E C 2.075 178.771 176.600 0.159 0.000 0.997 122 E CA 1.541 58.028 56.400 0.144 0.000 0.801 122 E CB -0.124 29.651 29.700 0.125 0.000 0.746 122 E HN 0.369 nan 8.360 nan 0.000 0.450 123 I N -0.019 120.672 120.570 0.202 0.000 2.353 123 I HA -0.225 3.946 4.170 0.001 0.000 0.248 123 I C 2.354 178.624 176.117 0.257 0.000 1.119 123 I CA 0.901 62.315 61.300 0.190 0.000 1.417 123 I CB -0.379 37.507 38.000 -0.190 0.000 1.078 123 I HN 0.231 nan 8.210 nan 0.000 0.421 124 Y N 2.258 122.694 120.300 0.227 0.000 2.128 124 Y HA -0.396 4.154 4.550 0.001 0.000 0.284 124 Y C 2.771 178.768 175.900 0.162 0.000 1.154 124 Y CA 2.903 61.161 58.100 0.263 0.000 1.149 124 Y CB -0.322 38.304 38.460 0.277 0.000 0.976 124 Y HN 0.063 nan 8.280 nan 0.000 0.505 125 K N 0.181 120.651 120.400 0.116 0.000 2.097 125 K HA 0.070 4.391 4.320 0.001 0.000 0.205 125 K C 2.151 178.674 176.600 -0.128 0.000 1.050 125 K CA 1.378 57.636 56.287 -0.048 0.000 0.938 125 K CB -1.507 30.990 32.500 -0.005 0.000 0.718 125 K HN 0.593 nan 8.250 nan 0.000 0.442 126 A N -1.010 121.731 122.820 -0.133 0.000 1.970 126 A HA 0.351 4.671 4.320 0.001 0.000 0.216 126 A C 2.001 179.238 177.584 -0.579 0.000 1.170 126 A CA 1.468 53.276 52.037 -0.383 0.000 0.645 126 A CB -0.164 18.543 19.000 -0.488 0.000 0.816 126 A HN 0.481 nan 8.150 nan 0.000 0.447 127 F N -2.675 117.217 119.950 -0.096 0.000 2.658 127 F HA 0.167 4.695 4.527 0.002 0.000 0.293 127 F C 1.943 177.564 175.800 -0.298 0.000 0.986 127 F CA 0.391 58.284 58.000 -0.177 0.000 1.182 127 F CB 0.458 39.365 39.000 -0.156 0.000 0.965 127 F HN -0.042 nan 8.300 nan 0.000 0.659 128 V N -1.118 118.714 119.914 -0.136 0.000 2.492 128 V HA -0.049 4.071 4.120 0.001 0.000 0.241 128 V C 1.063 176.942 176.094 -0.359 0.000 1.041 128 V CA 0.554 62.703 62.300 -0.252 0.000 1.057 128 V CB -0.583 31.170 31.823 -0.116 0.000 0.711 128 V HN 0.226 nan 8.190 nan 0.000 0.468 129 H N 0.685 119.332 119.070 -0.704 0.000 3.016 129 H HA -0.026 4.530 4.556 0.001 0.000 0.345 129 H C 1.610 176.802 175.328 -0.227 0.000 1.066 129 H CA 0.858 56.590 56.048 -0.527 0.000 1.390 129 H CB 1.132 30.614 29.762 -0.468 0.000 1.344 129 H HN 0.172 nan 8.280 nan 0.000 0.605 130 S N 2.263 117.672 115.700 -0.485 0.000 2.399 130 S HA -0.191 4.279 4.470 0.001 0.000 0.235 130 S C 0.954 175.526 174.600 -0.047 0.000 1.063 130 S CA 1.927 59.985 58.200 -0.237 0.000 1.070 130 S CB 0.004 63.036 63.200 -0.280 0.000 0.904 130 S HN 0.662 nan 8.310 nan 0.000 0.456 131 D N 0.564 121.051 120.400 0.144 0.000 2.363 131 D HA 0.331 4.971 4.640 0.001 0.000 0.214 131 D C 0.411 176.739 176.300 0.047 0.000 1.093 131 D CA 0.098 54.172 54.000 0.123 0.000 0.837 131 D CB 0.035 40.941 40.800 0.177 0.000 0.948 131 D HN 0.350 nan 8.370 nan 0.000 0.507 132 A N 0.849 123.678 122.820 0.015 0.000 2.561 132 A HA 0.301 4.621 4.320 0.001 0.000 0.234 132 A C 1.594 179.127 177.584 -0.085 0.000 1.055 132 A CA 0.499 52.490 52.037 -0.077 0.000 0.756 132 A CB 0.534 19.460 19.000 -0.122 0.000 0.986 132 A HN 0.188 nan 8.150 nan 0.000 0.505 133 A N 2.035 124.785 122.820 -0.117 0.000 2.014 133 A HA 0.067 4.388 4.320 0.001 0.000 0.218 133 A C 1.387 178.913 177.584 -0.097 0.000 1.163 133 A CA 1.464 53.443 52.037 -0.096 0.000 0.652 133 A CB -0.019 18.922 19.000 -0.099 0.000 0.808 133 A HN 0.707 nan 8.150 nan 0.000 0.449 134 K N 0.424 120.729 120.400 -0.159 0.000 3.174 134 K HA 0.281 4.601 4.320 0.001 0.000 0.207 134 K C -0.164 176.432 176.600 -0.007 0.000 1.190 134 K CA -0.412 55.820 56.287 -0.092 0.000 1.054 134 K CB 0.178 32.565 32.500 -0.187 0.000 1.154 134 K HN 0.720 nan 8.250 nan 0.000 0.495 135 Q N 2.038 121.817 119.800 -0.035 0.000 2.271 135 Q HA 0.162 4.503 4.340 0.001 0.000 0.273 135 Q C 0.182 176.161 176.000 -0.034 0.000 1.051 135 Q CA -0.195 55.581 55.803 -0.045 0.000 0.901 135 Q CB 0.269 28.973 28.738 -0.057 0.000 1.174 135 Q HN 0.699 nan 8.270 nan 0.000 0.385 136 I N 1.286 121.801 120.570 -0.091 0.000 2.638 136 I HA 0.207 4.378 4.170 0.001 0.000 0.286 136 I C 0.150 176.210 176.117 -0.095 0.000 1.088 136 I CA -0.644 60.578 61.300 -0.130 0.000 1.397 136 I CB 0.676 38.452 38.000 -0.373 0.000 1.414 136 I HN 0.498 nan 8.210 nan 0.000 0.566 137 N N 7.312 125.982 118.700 -0.050 0.000 2.549 137 N HA 0.328 5.068 4.740 0.001 0.000 0.267 137 N C -0.845 174.656 175.510 -0.016 0.000 1.182 137 N CA -0.234 52.803 53.050 -0.023 0.000 1.019 137 N CB -0.299 38.187 38.487 -0.002 0.000 1.380 137 N HN 0.715 nan 8.380 nan 0.000 0.505 138 I N -1.013 119.544 120.570 -0.022 0.000 2.934 138 I HA 0.571 4.742 4.170 0.001 0.000 0.306 138 I C -0.108 176.022 176.117 0.022 0.000 1.110 138 I CA -1.189 60.112 61.300 0.001 0.000 1.019 138 I CB 1.894 39.886 38.000 -0.012 0.000 1.227 138 I HN 0.082 nan 8.210 nan 0.000 0.434 139 D N 2.937 123.364 120.400 0.046 0.000 2.398 139 D HA 0.031 4.672 4.640 0.001 0.000 0.247 139 D C 0.679 177.043 176.300 0.106 0.000 1.227 139 D CA -0.216 53.834 54.000 0.084 0.000 0.980 139 D CB 0.945 41.798 40.800 0.089 0.000 1.106 139 D HN 0.682 nan 8.370 nan 0.000 0.493 140 F N 0.916 120.867 119.950 0.003 0.000 2.069 140 F HA -0.236 4.291 4.527 0.001 0.000 0.298 140 F C 2.774 178.583 175.800 0.016 0.000 1.113 140 F CA 2.107 60.109 58.000 0.004 0.000 1.214 140 F CB -0.160 38.840 39.000 -0.000 0.000 0.978 140 F HN 0.162 nan 8.300 nan 0.000 0.474 141 R N -0.514 120.059 120.500 0.123 0.000 2.105 141 R HA -0.137 4.204 4.340 0.001 0.000 0.239 141 R C 2.291 178.558 176.300 -0.056 0.000 1.135 141 R CA 1.763 57.875 56.100 0.020 0.000 0.967 141 R CB -1.677 28.682 30.300 0.099 0.000 0.861 141 R HN 0.518 nan 8.270 nan 0.000 0.442 142 T N -0.360 114.185 114.554 -0.016 0.000 2.857 142 T HA -0.037 4.314 4.350 0.001 0.000 0.266 142 T C 1.940 176.628 174.700 -0.020 0.000 1.048 142 T CA 1.284 63.384 62.100 -0.000 0.000 1.139 142 T CB -0.239 68.651 68.868 0.035 0.000 0.874 142 T HN 0.324 nan 8.240 nan 0.000 0.455 143 R N 0.799 121.260 120.500 -0.065 0.000 2.092 143 R HA -0.053 4.287 4.340 0.001 0.000 0.231 143 R C 2.305 178.543 176.300 -0.103 0.000 1.119 143 R CA 1.016 57.082 56.100 -0.057 0.000 0.970 143 R CB 0.040 30.281 30.300 -0.099 0.000 0.864 143 R HN 0.244 nan 8.270 nan 0.000 0.440 144 E N 0.185 120.208 120.200 -0.294 0.000 2.072 144 E HA -0.144 4.207 4.350 0.001 0.000 0.191 144 E C 1.936 178.445 176.600 -0.152 0.000 0.985 144 E CA 1.686 57.904 56.400 -0.303 0.000 0.801 144 E CB -0.164 29.240 29.700 -0.494 0.000 0.750 144 E HN 0.388 nan 8.360 nan 0.000 0.452 145 S N -0.065 115.567 115.700 -0.114 0.000 2.428 145 S HA -0.074 4.397 4.470 0.001 0.000 0.230 145 S C 2.059 176.613 174.600 -0.077 0.000 1.014 145 S CA 1.442 59.596 58.200 -0.077 0.000 0.957 145 S CB -0.305 62.865 63.200 -0.049 0.000 0.784 145 S HN 0.076 nan 8.310 nan 0.000 0.499 146 T N 2.615 117.145 114.554 -0.040 0.000 2.737 146 T HA 0.126 4.477 4.350 0.001 0.000 0.265 146 T C 2.263 176.898 174.700 -0.109 0.000 1.038 146 T CA 1.323 63.402 62.100 -0.036 0.000 1.144 146 T CB -0.915 68.041 68.868 0.146 0.000 0.866 146 T HN 0.628 nan 8.240 nan 0.000 0.434 147 A N 1.845 124.623 122.820 -0.070 0.000 1.892 147 A HA -0.210 4.111 4.320 0.001 0.000 0.218 147 A C 2.497 179.932 177.584 -0.248 0.000 1.188 147 A CA 2.051 53.939 52.037 -0.249 0.000 0.631 147 A CB -0.753 18.195 19.000 -0.086 0.000 0.822 147 A HN 0.417 nan 8.150 nan 0.000 0.447 148 K N -0.283 120.022 120.400 -0.158 0.000 2.209 148 K HA -0.062 4.258 4.320 0.001 0.000 0.204 148 K C 1.895 178.409 176.600 -0.143 0.000 1.048 148 K CA 1.701 57.911 56.287 -0.129 0.000 0.940 148 K CB -0.388 32.057 32.500 -0.092 0.000 0.729 148 K HN 0.742 nan 8.250 nan 0.000 0.451 149 K N -0.051 120.242 120.400 -0.178 0.000 2.365 149 K HA 0.193 4.514 4.320 0.001 0.000 0.197 149 K C 1.781 178.248 176.600 -0.222 0.000 1.042 149 K CA 0.344 56.516 56.287 -0.192 0.000 0.987 149 K CB 0.057 32.421 32.500 -0.226 0.000 0.779 149 K HN 0.095 nan 8.250 nan 0.000 0.484 150 I N 1.952 122.366 120.570 -0.261 0.000 2.493 150 I HA -0.214 3.957 4.170 0.001 0.000 0.254 150 I C 2.700 178.737 176.117 -0.133 0.000 1.160 150 I CA 1.372 62.532 61.300 -0.233 0.000 1.445 150 I CB -1.237 36.556 38.000 -0.346 0.000 1.086 150 I HN 0.157 nan 8.210 nan 0.000 0.433 151 K N 1.373 121.697 120.400 -0.126 0.000 2.002 151 K HA 0.165 4.486 4.320 0.001 0.000 0.209 151 K C 1.408 177.978 176.600 -0.051 0.000 1.048 151 K CA 1.494 57.735 56.287 -0.077 0.000 0.930 151 K CB -0.759 31.698 32.500 -0.072 0.000 0.714 151 K HN 0.425 nan 8.250 nan 0.000 0.438 152 A N 2.070 124.856 122.820 -0.056 0.000 2.978 152 A HA 0.550 4.871 4.320 0.001 0.000 0.341 152 A C -2.869 174.694 177.584 -0.036 0.000 1.105 152 A CA -1.362 50.654 52.037 -0.036 0.000 0.819 152 A CB 0.455 19.435 19.000 -0.033 0.000 1.080 152 A HN 0.330 nan 8.150 nan 0.000 0.476 153 P HA 0.444 nan 4.420 nan 0.000 0.290 153 P C 0.186 177.511 177.300 0.041 0.000 1.276 153 P CA 0.102 63.200 63.100 -0.004 0.000 0.808 153 P CB 1.529 33.258 31.700 0.048 0.000 0.966 154 T N -0.480 114.093 114.554 0.033 0.000 2.923 154 T HA 0.456 4.806 4.350 0.001 0.000 0.281 154 T C -1.931 172.849 174.700 0.132 0.000 0.995 154 T CA -2.109 60.016 62.100 0.042 0.000 0.985 154 T CB 0.590 69.462 68.868 0.005 0.000 1.114 154 T HN 0.031 nan 8.240 nan 0.000 0.548 155 P HA 0.001 nan 4.420 nan 0.000 0.220 155 P C 1.297 178.721 177.300 0.206 0.000 1.148 155 P CA 1.057 64.227 63.100 0.118 0.000 0.803 155 P CB -0.253 31.444 31.700 -0.005 0.000 0.782 156 T N -5.059 109.553 114.554 0.096 0.000 3.188 156 T HA 0.023 4.373 4.350 0.001 0.000 0.250 156 T C 1.638 176.334 174.700 -0.006 0.000 1.077 156 T CA -0.146 61.983 62.100 0.049 0.000 0.967 156 T CB -1.661 67.212 68.868 0.010 0.000 1.006 156 T HN 0.085 nan 8.240 nan 0.000 0.552 157 C N 0.910 120.181 119.300 -0.049 0.000 2.385 157 C HA -0.071 4.389 4.460 0.001 0.000 0.275 157 C C 1.680 176.412 174.990 -0.431 0.000 1.207 157 C CA 0.641 59.464 59.018 -0.324 0.000 1.760 157 C CB -1.585 25.809 27.740 -0.577 0.000 2.051 157 C HN 0.672 nan 8.230 nan 0.000 0.467 158 F N 0.669 120.536 119.950 -0.138 0.000 2.693 158 F HA 0.201 4.729 4.527 0.002 0.000 0.303 158 F C 1.713 177.489 175.800 -0.040 0.000 1.097 158 F CA 0.299 58.246 58.000 -0.088 0.000 1.330 158 F CB -0.511 38.370 39.000 -0.200 0.000 1.067 158 F HN 0.154 nan 8.300 nan 0.000 0.565 159 D N 0.928 121.375 120.400 0.077 0.000 2.133 159 D HA -0.225 4.416 4.640 0.001 0.000 0.192 159 D C 2.118 178.472 176.300 0.089 0.000 1.001 159 D CA 1.481 55.514 54.000 0.054 0.000 0.844 159 D CB -0.110 40.703 40.800 0.021 0.000 0.944 159 D HN 0.362 nan 8.370 nan 0.000 0.447 160 E N -0.121 120.130 120.200 0.085 0.000 2.038 160 E HA -0.191 4.160 4.350 0.001 0.000 0.195 160 E C 2.033 178.724 176.600 0.152 0.000 1.000 160 E CA 1.193 57.649 56.400 0.095 0.000 0.803 160 E CB -0.065 29.673 29.700 0.064 0.000 0.750 160 E HN 0.229 nan 8.360 nan 0.000 0.448 161 A N 0.710 123.665 122.820 0.225 0.000 1.930 161 A HA -0.239 4.082 4.320 0.001 0.000 0.217 161 A C 2.049 179.877 177.584 0.406 0.000 1.175 161 A CA 1.574 53.793 52.037 0.304 0.000 0.627 161 A CB -0.494 18.749 19.000 0.405 0.000 0.815 161 A HN 0.291 nan 8.150 nan 0.000 0.443 162 Q N -0.097 119.917 119.800 0.355 0.000 2.061 162 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 162 Q C 2.284 178.463 176.000 0.298 0.000 0.984 162 Q CA 2.440 58.410 55.803 0.277 0.000 0.846 162 Q CB -0.169 28.590 28.738 0.036 0.000 0.902 162 Q HN 0.511 nan 8.270 nan 0.000 0.421 163 K N -0.680 119.846 120.400 0.211 0.000 2.032 163 K HA -0.099 4.222 4.320 0.001 0.000 0.209 163 K C 1.966 178.703 176.600 0.228 0.000 1.048 163 K CA 1.411 57.817 56.287 0.198 0.000 0.927 163 K CB -0.900 31.675 32.500 0.125 0.000 0.712 163 K HN 0.330 nan 8.250 nan 0.000 0.441 164 V N 1.231 121.261 119.914 0.193 0.000 2.407 164 V HA -0.158 3.963 4.120 0.001 0.000 0.248 164 V C 2.386 178.579 176.094 0.164 0.000 1.055 164 V CA 1.737 64.130 62.300 0.155 0.000 1.049 164 V CB -0.407 31.487 31.823 0.118 0.000 0.662 164 V HN 0.433 nan 8.190 nan 0.000 0.455 165 I N -1.192 119.515 120.570 0.229 0.000 2.500 165 I HA -0.144 4.027 4.170 0.001 0.000 0.252 165 I C 2.249 178.491 176.117 0.208 0.000 1.142 165 I CA 1.414 62.847 61.300 0.221 0.000 1.451 165 I CB -1.125 37.069 38.000 0.324 0.000 1.093 165 I HN 0.377 nan 8.210 nan 0.000 0.430 166 Y N 2.373 122.745 120.300 0.120 0.000 2.114 166 Y HA -0.265 4.287 4.550 0.002 0.000 0.284 166 Y C 2.730 178.616 175.900 -0.022 0.000 1.143 166 Y CA 2.269 60.368 58.100 -0.002 0.000 1.135 166 Y CB -0.515 37.967 38.460 0.037 0.000 0.980 166 Y HN 0.073 nan 8.280 nan 0.000 0.499 167 T N 1.199 115.817 114.554 0.106 0.000 2.759 167 T HA -0.206 4.145 4.350 0.001 0.000 0.269 167 T C 1.789 176.471 174.700 -0.031 0.000 1.042 167 T CA 1.533 63.642 62.100 0.016 0.000 1.140 167 T CB -0.636 68.289 68.868 0.094 0.000 0.864 167 T HN 0.326 nan 8.240 nan 0.000 0.455 168 L N 0.592 121.821 121.223 0.011 0.000 2.056 168 L HA 0.109 4.450 4.340 0.001 0.000 0.207 168 L C 2.251 179.122 176.870 0.003 0.000 1.078 168 L CA 1.712 56.563 54.840 0.019 0.000 0.749 168 L CB -0.655 41.430 42.059 0.043 0.000 0.901 168 L HN 0.228 nan 8.230 nan 0.000 0.433 169 M N -0.770 118.810 119.600 -0.034 0.000 2.132 169 M HA -0.201 4.280 4.480 0.001 0.000 0.263 169 M C 2.288 178.544 176.300 -0.073 0.000 1.065 169 M CA 2.013 57.308 55.300 -0.007 0.000 1.122 169 M CB -0.441 32.136 32.600 -0.038 0.000 1.365 169 M HN 0.408 nan 8.290 nan 0.000 0.411 170 E N 0.947 120.964 120.200 -0.305 0.000 2.077 170 E HA -0.217 4.134 4.350 0.001 0.000 0.193 170 E C 2.163 178.735 176.600 -0.047 0.000 0.989 170 E CA 1.886 58.080 56.400 -0.344 0.000 0.800 170 E CB 0.120 29.477 29.700 -0.571 0.000 0.746 170 E HN 0.452 nan 8.360 nan 0.000 0.452 171 K N 0.390 120.774 120.400 -0.026 0.000 2.186 171 K HA -0.072 4.249 4.320 0.001 0.000 0.202 171 K C 1.483 178.118 176.600 0.058 0.000 1.052 171 K CA 1.505 57.808 56.287 0.027 0.000 0.965 171 K CB -0.243 32.267 32.500 0.018 0.000 0.746 171 K HN 0.196 nan 8.250 nan 0.000 0.457 172 D N -1.249 119.194 120.400 0.072 0.000 2.943 172 D HA 0.055 4.696 4.640 0.001 0.000 0.282 172 D C 2.071 178.462 176.300 0.152 0.000 1.148 172 D CA 1.239 55.294 54.000 0.092 0.000 1.006 172 D CB 0.474 41.318 40.800 0.074 0.000 1.168 172 D HN 0.233 nan 8.370 nan 0.000 0.450 173 S N -0.725 115.097 115.700 0.203 0.000 2.371 173 S HA -0.087 4.383 4.470 0.001 0.000 0.224 173 S C 1.736 176.619 174.600 0.472 0.000 1.029 173 S CA 0.633 59.036 58.200 0.339 0.000 0.978 173 S CB -0.445 62.935 63.200 0.302 0.000 0.833 173 S HN 0.389 nan 8.310 nan 0.000 0.466 174 Y N 3.484 123.910 120.300 0.209 0.000 2.200 174 Y HA 0.006 4.557 4.550 0.002 0.000 0.290 174 Y C -1.277 174.650 175.900 0.045 0.000 1.137 174 Y CA 0.854 59.000 58.100 0.077 0.000 1.163 174 Y CB -1.408 36.931 38.460 -0.202 0.000 0.988 174 Y HN 0.204 nan 8.280 nan 0.000 0.518 175 P HA -0.145 nan 4.420 nan 0.000 0.218 175 P C 1.311 178.516 177.300 -0.158 0.000 1.148 175 P CA 1.994 64.969 63.100 -0.210 0.000 0.822 175 P CB -0.055 31.611 31.700 -0.057 0.000 0.784 176 R N -1.794 118.704 120.500 -0.005 0.000 2.075 176 R HA -0.055 4.286 4.340 0.001 0.000 0.226 176 R C 2.141 178.329 176.300 -0.186 0.000 1.114 176 R CA 0.800 56.927 56.100 0.045 0.000 0.972 176 R CB -0.978 29.488 30.300 0.275 0.000 0.869 176 R HN 0.045 nan 8.270 nan 0.000 0.437 177 F N 1.584 121.203 119.950 -0.552 0.000 2.063 177 F HA -0.281 4.247 4.527 0.001 0.000 0.298 177 F C 1.538 176.928 175.800 -0.684 0.000 1.105 177 F CA 1.749 59.074 58.000 -1.125 0.000 1.215 177 F CB -0.428 38.267 39.000 -0.507 0.000 0.972 177 F HN -0.013 nan 8.300 nan 0.000 0.483 178 L N -0.328 120.457 121.223 -0.730 0.000 2.353 178 L HA -0.185 4.156 4.340 0.001 0.000 0.220 178 L C 1.677 178.293 176.870 -0.424 0.000 1.133 178 L CA 1.356 55.704 54.840 -0.820 0.000 0.798 178 L CB -0.614 41.041 42.059 -0.672 0.000 0.922 178 L HN 0.155 nan 8.230 nan 0.000 0.445 179 K N -0.601 119.609 120.400 -0.317 0.000 2.399 179 K HA 0.116 4.437 4.320 0.001 0.000 0.204 179 K C 0.596 177.127 176.600 -0.116 0.000 1.023 179 K CA -0.164 56.031 56.287 -0.153 0.000 1.127 179 K CB 0.611 33.055 32.500 -0.095 0.000 0.856 179 K HN 0.215 nan 8.250 nan 0.000 0.514 180 S N -0.251 115.324 115.700 -0.209 0.000 2.654 180 S HA 0.192 4.663 4.470 0.001 0.000 0.283 180 S C 0.608 175.185 174.600 -0.038 0.000 1.180 180 S CA -0.826 57.319 58.200 -0.091 0.000 1.021 180 S CB 1.571 64.675 63.200 -0.160 0.000 1.018 180 S HN -0.024 nan 8.310 nan 0.000 0.532 181 D N 1.065 121.489 120.400 0.040 0.000 2.116 181 D HA -0.129 4.511 4.640 0.001 0.000 0.193 181 D C 1.810 178.132 176.300 0.036 0.000 0.998 181 D CA 1.531 55.553 54.000 0.037 0.000 0.836 181 D CB -0.321 40.517 40.800 0.063 0.000 0.951 181 D HN 0.597 nan 8.370 nan 0.000 0.449 182 I N 0.215 120.841 120.570 0.093 0.000 2.087 182 I HA -0.352 3.818 4.170 0.001 0.000 0.240 182 I C 2.479 178.643 176.117 0.079 0.000 1.054 182 I CA 1.398 62.780 61.300 0.137 0.000 1.311 182 I CB -0.432 37.741 38.000 0.288 0.000 1.024 182 I HN 0.015 nan 8.210 nan 0.000 0.402 183 Y N 1.199 121.372 120.300 -0.213 0.000 2.114 183 Y HA -0.229 4.322 4.550 0.002 0.000 0.284 183 Y C 2.331 178.127 175.900 -0.173 0.000 1.143 183 Y CA 1.652 59.564 58.100 -0.314 0.000 1.135 183 Y CB -0.333 37.611 38.460 -0.862 0.000 0.980 183 Y HN 0.014 nan 8.280 nan 0.000 0.499 184 L N 0.050 121.178 121.223 -0.158 0.000 2.046 184 L HA -0.267 4.074 4.340 0.001 0.000 0.208 184 L C 2.100 178.866 176.870 -0.174 0.000 1.077 184 L CA 1.397 56.124 54.840 -0.187 0.000 0.747 184 L CB -0.648 41.366 42.059 -0.075 0.000 0.896 184 L HN 0.283 nan 8.230 nan 0.000 0.432 185 N N 0.019 118.658 118.700 -0.101 0.000 2.166 185 N HA -0.173 4.567 4.740 0.001 0.000 0.186 185 N C 1.775 177.232 175.510 -0.089 0.000 1.019 185 N CA 1.055 54.063 53.050 -0.069 0.000 0.856 185 N CB -0.314 38.161 38.487 -0.019 0.000 0.993 185 N HN 0.158 nan 8.380 nan 0.000 0.426 186 L N 0.719 121.877 121.223 -0.108 0.000 1.994 186 L HA -0.056 4.284 4.340 0.001 0.000 0.208 186 L C 2.181 178.930 176.870 -0.202 0.000 1.071 186 L CA 1.049 55.825 54.840 -0.107 0.000 0.745 186 L CB -0.768 41.270 42.059 -0.036 0.000 0.892 186 L HN 0.074 nan 8.230 nan 0.000 0.431 187 L N -0.306 120.699 121.223 -0.362 0.000 1.990 187 L HA -0.276 4.064 4.340 0.001 0.000 0.213 187 L C 2.291 179.025 176.870 -0.226 0.000 1.072 187 L CA 1.965 56.576 54.840 -0.382 0.000 0.755 187 L CB -0.821 40.906 42.059 -0.554 0.000 0.889 187 L HN 0.384 nan 8.230 nan 0.000 0.432 188 N N -0.306 118.284 118.700 -0.183 0.000 2.331 188 N HA -0.142 4.598 4.740 0.001 0.000 0.180 188 N C 1.485 176.941 175.510 -0.091 0.000 1.019 188 N CA 1.323 54.301 53.050 -0.120 0.000 0.881 188 N CB -0.162 38.268 38.487 -0.096 0.000 0.972 188 N HN 0.695 nan 8.380 nan 0.000 0.435 189 D N 0.644 120.992 120.400 -0.087 0.000 2.312 189 D HA 0.044 4.685 4.640 0.001 0.000 0.211 189 D C 1.957 178.220 176.300 -0.062 0.000 0.964 189 D CA 0.429 54.392 54.000 -0.062 0.000 0.877 189 D CB -0.226 40.545 40.800 -0.047 0.000 0.924 189 D HN 0.209 nan 8.370 nan 0.000 0.515 190 L N -1.028 120.144 121.223 -0.084 0.000 2.592 190 L HA 0.222 4.562 4.340 0.001 0.000 0.227 190 L C 0.971 177.797 176.870 -0.074 0.000 1.127 190 L CA 0.194 54.986 54.840 -0.080 0.000 0.884 190 L CB 0.013 42.010 42.059 -0.104 0.000 1.065 190 L HN 0.257 nan 8.230 nan 0.000 0.457 191 Q N 0.000 119.757 119.800 -0.072 0.000 2.315 191 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 191 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 191 Q CB 0.000 28.696 28.738 -0.070 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481