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 3lik_1_A DATA FIRST_RESID 105 DATA SEQUENCE MGPVWRKHYI TYRINNYTPD MNREDVDYAI RKAFQVWSNV TPLKFSKINT DATA SEQUENCE GMADILVVFA RGAHGDDHAF DGKGGILAHA FGPGSGIGGD AHFDEDEFWT DATA SEQUENCE THSGGTNLFL TAVHEIGHSL GLGHSSDPKA VMFPTYKYVD INTFRLSADD DATA SEQUENCE IRGIQSLYG 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 105 M HA 0.000 nan 4.480 nan 0.000 0.227 105 M C 0.000 176.251 176.300 -0.081 0.000 1.140 105 M CA 0.000 55.260 55.300 -0.067 0.000 0.988 105 M CB 0.000 32.556 32.600 -0.074 0.000 1.302 106 G N 3.399 112.142 108.800 -0.094 0.000 2.588 106 G HA2 0.696 4.669 3.960 0.022 0.000 0.278 106 G HA3 0.696 4.669 3.960 0.022 0.000 0.278 106 G C -2.747 172.074 174.900 -0.132 0.000 1.307 106 G CA -0.959 44.075 45.100 -0.109 0.000 1.016 106 G HN 0.528 nan 8.290 nan 0.000 0.503 107 P HA 0.266 nan 4.420 nan 0.000 0.272 107 P C -0.228 176.941 177.300 -0.218 0.000 1.223 107 P CA -0.037 62.952 63.100 -0.184 0.000 0.784 107 P CB 1.280 32.849 31.700 -0.219 0.000 0.923 108 V N -1.631 118.158 119.914 -0.208 0.000 2.914 108 V HA 0.534 4.667 4.120 0.022 0.000 0.314 108 V C -0.731 175.318 176.094 -0.075 0.000 1.084 108 V CA -1.402 60.804 62.300 -0.157 0.000 0.963 108 V CB 1.336 33.003 31.823 -0.260 0.000 1.025 108 V HN 0.429 nan 8.190 nan 0.000 0.432 109 W N 1.360 122.833 121.300 0.288 0.000 2.210 109 W HA 0.483 5.163 4.660 0.033 0.000 0.330 109 W C 1.285 177.932 176.519 0.214 0.000 1.334 109 W CA -0.373 57.110 57.345 0.230 0.000 1.227 109 W CB 0.492 30.089 29.460 0.227 0.000 1.178 109 W HN 0.467 nan 8.180 nan 0.000 0.560 110 R N 3.052 123.761 120.500 0.347 0.000 2.978 110 R HA 0.091 4.444 4.340 0.022 0.000 0.298 110 R C -0.277 176.103 176.300 0.134 0.000 1.296 110 R CA 0.010 56.222 56.100 0.187 0.000 1.181 110 R CB -0.305 30.057 30.300 0.103 0.000 1.348 110 R HN 0.510 nan 8.270 nan 0.000 0.585 111 K N -2.483 118.027 120.400 0.184 0.000 2.579 111 K HA 0.234 4.567 4.320 0.022 0.000 0.284 111 K C -0.525 176.150 176.600 0.125 0.000 0.990 111 K CA -0.878 55.442 56.287 0.056 0.000 0.880 111 K CB 0.992 33.543 32.500 0.085 0.000 1.488 111 K HN 0.020 nan 8.250 nan 0.000 0.425 112 H N -0.678 118.418 119.070 0.043 0.000 2.705 112 H HA 0.093 4.667 4.556 0.030 0.000 0.269 112 H C -0.899 174.353 175.328 -0.126 0.000 0.998 112 H CA -0.311 55.707 56.048 -0.050 0.000 1.193 112 H CB 0.571 30.326 29.762 -0.011 0.000 1.485 112 H HN 0.466 nan 8.280 nan 0.000 0.521 113 Y N 1.778 122.025 120.300 -0.089 0.000 2.369 113 Y HA 0.415 4.959 4.550 -0.009 0.000 0.337 113 Y C -1.167 174.592 175.900 -0.235 0.000 0.961 113 Y CA -0.848 57.147 58.100 -0.174 0.000 1.186 113 Y CB 0.299 38.694 38.460 -0.108 0.000 1.139 113 Y HN -0.052 nan 8.280 nan 0.000 0.494 114 I N 6.275 126.351 120.570 -0.823 0.000 2.466 114 I HA 0.302 4.485 4.170 0.022 0.000 0.289 114 I C -0.402 175.319 176.117 -0.660 0.000 1.026 114 I CA -0.806 60.061 61.300 -0.721 0.000 1.078 114 I CB 2.340 39.986 38.000 -0.591 0.000 1.249 114 I HN 0.611 nan 8.210 nan 0.000 0.429 115 T N 2.625 116.837 114.554 -0.570 0.000 2.907 115 T HA 0.656 5.019 4.350 0.022 0.000 0.284 115 T C -0.681 173.899 174.700 -0.200 0.000 1.004 115 T CA -0.545 61.312 62.100 -0.405 0.000 1.063 115 T CB 1.414 70.087 68.868 -0.325 0.000 0.992 115 T HN 0.497 nan 8.240 nan 0.000 0.483 116 Y N -0.316 119.807 120.300 -0.294 0.000 2.576 116 Y HA 0.825 5.379 4.550 0.007 0.000 0.346 116 Y C -0.507 175.341 175.900 -0.086 0.000 1.018 116 Y CA -1.616 56.373 58.100 -0.184 0.000 1.050 116 Y CB 1.791 40.094 38.460 -0.262 0.000 1.280 116 Y HN 0.953 nan 8.280 nan 0.000 0.474 117 R N 2.911 123.468 120.500 0.094 0.000 2.604 117 R HA 0.571 4.924 4.340 0.022 0.000 0.281 117 R C -2.030 174.348 176.300 0.130 0.000 1.020 117 R CA -0.771 55.344 56.100 0.024 0.000 0.899 117 R CB 1.649 31.954 30.300 0.009 0.000 1.205 117 R HN 0.982 nan 8.270 nan 0.000 0.450 118 I N 4.712 125.333 120.570 0.086 0.000 2.281 118 I HA 0.030 4.213 4.170 0.022 0.000 0.293 118 I C 1.171 177.263 176.117 -0.042 0.000 1.085 118 I CA -0.257 61.036 61.300 -0.013 0.000 1.257 118 I CB 1.050 38.940 38.000 -0.183 0.000 1.430 118 I HN 0.766 nan 8.210 nan 0.000 0.489 119 N N 5.606 124.314 118.700 0.014 0.000 2.120 119 N HA -0.157 4.596 4.740 0.022 0.000 0.188 119 N C 0.190 175.732 175.510 0.055 0.000 1.024 119 N CA 1.341 54.422 53.050 0.051 0.000 0.852 119 N CB 0.270 38.803 38.487 0.077 0.000 1.003 119 N HN 0.781 nan 8.380 nan 0.000 0.424 120 N N -2.329 116.380 118.700 0.014 0.000 2.927 120 N HA 0.081 4.834 4.740 0.022 0.000 0.248 120 N C -1.888 173.592 175.510 -0.050 0.000 1.443 120 N CA -0.601 52.495 53.050 0.076 0.000 0.870 120 N CB 0.464 39.035 38.487 0.139 0.000 1.444 120 N HN -0.024 nan 8.380 nan 0.000 0.519 121 Y N -0.371 119.950 120.300 0.035 0.000 2.393 121 Y HA 0.378 4.940 4.550 0.020 0.000 0.341 121 Y C 0.999 176.666 175.900 -0.388 0.000 0.988 121 Y CA -0.653 57.350 58.100 -0.162 0.000 1.078 121 Y CB 2.028 40.424 38.460 -0.107 0.000 1.203 121 Y HN 0.573 nan 8.280 nan 0.000 0.453 122 T N 5.105 119.146 114.554 -0.855 0.000 2.916 122 T HA 0.082 4.445 4.350 0.022 0.000 0.303 122 T C -1.423 173.122 174.700 -0.260 0.000 1.025 122 T CA -1.446 60.245 62.100 -0.682 0.000 1.142 122 T CB 0.634 68.882 68.868 -1.033 0.000 0.947 122 T HN 0.503 nan 8.240 nan 0.000 0.544 123 P HA 0.030 nan 4.420 nan 0.000 0.233 123 P C 0.586 177.871 177.300 -0.025 0.000 1.167 123 P CA 0.486 63.565 63.100 -0.036 0.000 0.770 123 P CB 0.247 31.955 31.700 0.013 0.000 0.837 124 D N -0.304 120.057 120.400 -0.065 0.000 2.178 124 D HA -0.041 4.612 4.640 0.022 0.000 0.201 124 D C 1.191 177.397 176.300 -0.157 0.000 0.980 124 D CA 1.260 55.181 54.000 -0.131 0.000 0.842 124 D CB -0.132 40.460 40.800 -0.346 0.000 0.948 124 D HN 0.305 nan 8.370 nan 0.000 0.472 125 M N -0.244 119.281 119.600 -0.125 0.000 2.658 125 M HA 0.265 4.759 4.480 0.022 0.000 0.295 125 M C -0.450 175.823 176.300 -0.045 0.000 1.248 125 M CA -0.989 54.265 55.300 -0.077 0.000 0.843 125 M CB 1.949 34.504 32.600 -0.075 0.000 1.749 125 M HN -0.352 nan 8.290 nan 0.000 0.464 126 N N 0.815 119.503 118.700 -0.021 0.000 2.479 126 N HA 0.146 4.899 4.740 0.022 0.000 0.257 126 N C 0.526 176.014 175.510 -0.036 0.000 1.232 126 N CA 0.103 53.134 53.050 -0.033 0.000 0.920 126 N CB 0.761 39.235 38.487 -0.023 0.000 1.105 126 N HN 0.553 nan 8.380 nan 0.000 0.444 127 R N 1.279 121.707 120.500 -0.119 0.000 2.091 127 R HA -0.172 4.181 4.340 0.022 0.000 0.238 127 R C 1.175 177.451 176.300 -0.041 0.000 1.136 127 R CA 1.490 57.451 56.100 -0.232 0.000 0.959 127 R CB -0.011 29.947 30.300 -0.571 0.000 0.856 127 R HN 0.553 nan 8.270 nan 0.000 0.437 128 E N 0.373 120.555 120.200 -0.029 0.000 2.110 128 E HA -0.171 4.192 4.350 0.022 0.000 0.193 128 E C 1.465 178.127 176.600 0.103 0.000 0.988 128 E CA 1.302 57.724 56.400 0.036 0.000 0.804 128 E CB -0.137 29.562 29.700 -0.002 0.000 0.745 128 E HN 0.286 nan 8.360 nan 0.000 0.458 129 D N -0.455 119.994 120.400 0.081 0.000 2.149 129 D HA -0.071 4.582 4.640 0.022 0.000 0.201 129 D C 1.952 178.355 176.300 0.172 0.000 0.972 129 D CA 0.615 54.688 54.000 0.121 0.000 0.835 129 D CB -0.127 40.716 40.800 0.072 0.000 0.966 129 D HN 0.039 nan 8.370 nan 0.000 0.476 130 V N 1.602 121.610 119.914 0.157 0.000 2.295 130 V HA -0.224 3.909 4.120 0.022 0.000 0.246 130 V C 1.909 178.132 176.094 0.215 0.000 1.049 130 V CA 1.713 64.114 62.300 0.168 0.000 1.024 130 V CB -0.439 31.532 31.823 0.247 0.000 0.648 130 V HN 0.050 nan 8.190 nan 0.000 0.447 131 D N -1.088 119.491 120.400 0.299 0.000 2.133 131 D HA -0.226 4.427 4.640 0.022 0.000 0.195 131 D C 1.919 178.374 176.300 0.259 0.000 0.997 131 D CA 1.763 55.940 54.000 0.296 0.000 0.840 131 D CB -0.301 40.664 40.800 0.275 0.000 0.947 131 D HN 0.618 nan 8.370 nan 0.000 0.452 132 Y N 1.023 121.393 120.300 0.117 0.000 2.220 132 Y HA -0.112 4.455 4.550 0.027 0.000 0.291 132 Y C 2.299 178.248 175.900 0.083 0.000 1.129 132 Y CA 1.645 59.796 58.100 0.086 0.000 1.161 132 Y CB -0.121 38.366 38.460 0.046 0.000 0.997 132 Y HN -0.049 nan 8.280 nan 0.000 0.522 133 A N 0.579 123.471 122.820 0.120 0.000 1.883 133 A HA -0.189 4.144 4.320 0.022 0.000 0.217 133 A C 2.076 179.691 177.584 0.051 0.000 1.186 133 A CA 1.968 54.056 52.037 0.085 0.000 0.624 133 A CB -0.906 18.170 19.000 0.126 0.000 0.822 133 A HN 0.503 nan 8.150 nan 0.000 0.444 134 I N -0.510 120.068 120.570 0.012 0.000 2.202 134 I HA -0.170 4.013 4.170 0.022 0.000 0.242 134 I C 2.535 178.659 176.117 0.011 0.000 1.091 134 I CA 1.720 62.988 61.300 -0.053 0.000 1.368 134 I CB -1.313 36.682 38.000 -0.009 0.000 1.058 134 I HN 0.451 nan 8.210 nan 0.000 0.410 135 R N 1.225 121.782 120.500 0.095 0.000 2.083 135 R HA -0.181 4.172 4.340 0.022 0.000 0.237 135 R C 2.285 178.616 176.300 0.052 0.000 1.137 135 R CA 1.424 57.609 56.100 0.142 0.000 0.951 135 R CB 0.044 30.432 30.300 0.147 0.000 0.851 135 R HN 0.137 nan 8.270 nan 0.000 0.434 136 K N 0.237 120.572 120.400 -0.109 0.000 2.097 136 K HA -0.083 4.250 4.320 0.022 0.000 0.206 136 K C 1.985 178.693 176.600 0.180 0.000 1.049 136 K CA 1.374 57.607 56.287 -0.089 0.000 0.933 136 K CB -0.407 31.834 32.500 -0.432 0.000 0.717 136 K HN 0.306 nan 8.250 nan 0.000 0.442 137 A N 0.528 123.444 122.820 0.159 0.000 1.902 137 A HA -0.108 4.225 4.320 0.022 0.000 0.217 137 A C 2.157 179.650 177.584 -0.151 0.000 1.181 137 A CA 1.166 53.150 52.037 -0.089 0.000 0.623 137 A CB -0.778 18.028 19.000 -0.323 0.000 0.818 137 A HN 0.214 nan 8.150 nan 0.000 0.443 138 F N -0.204 119.649 119.950 -0.162 0.000 2.171 138 F HA -0.206 4.332 4.527 0.017 0.000 0.300 138 F C 2.695 178.511 175.800 0.026 0.000 1.090 138 F CA 1.793 59.617 58.000 -0.293 0.000 1.293 138 F CB -0.153 38.498 39.000 -0.582 0.000 1.013 138 F HN 0.332 nan 8.300 nan 0.000 0.486 139 Q N 0.320 120.260 119.800 0.234 0.000 2.124 139 Q HA -0.171 4.182 4.340 0.022 0.000 0.202 139 Q C 2.273 178.365 176.000 0.154 0.000 0.977 139 Q CA 1.537 57.469 55.803 0.214 0.000 0.850 139 Q CB -0.166 28.652 28.738 0.133 0.000 0.901 139 Q HN 0.268 nan 8.270 nan 0.000 0.429 140 V N -0.072 119.883 119.914 0.069 0.000 2.278 140 V HA -0.306 3.827 4.120 0.022 0.000 0.251 140 V C 1.614 177.630 176.094 -0.130 0.000 1.062 140 V CA 2.313 64.563 62.300 -0.083 0.000 1.038 140 V CB -0.628 31.050 31.823 -0.240 0.000 0.646 140 V HN 0.537 nan 8.190 nan 0.000 0.447 141 W N 0.067 121.438 121.300 0.118 0.000 2.494 141 W HA -0.074 4.586 4.660 0.001 0.000 0.286 141 W C 2.849 179.501 176.519 0.221 0.000 1.218 141 W CA 0.988 58.422 57.345 0.150 0.000 1.313 141 W CB -0.536 28.997 29.460 0.122 0.000 1.105 141 W HN 0.317 nan 8.180 nan 0.000 0.561 142 S N -0.080 115.937 115.700 0.527 0.000 2.423 142 S HA -0.171 4.312 4.470 0.022 0.000 0.231 142 S C 1.275 175.984 174.600 0.182 0.000 1.014 142 S CA 1.305 59.709 58.200 0.341 0.000 0.965 142 S CB -1.001 62.405 63.200 0.343 0.000 0.785 142 S HN 0.408 nan 8.310 nan 0.000 0.495 143 N N 1.133 119.929 118.700 0.160 0.000 2.364 143 N HA -0.051 4.702 4.740 0.022 0.000 0.183 143 N C 1.136 176.692 175.510 0.077 0.000 1.022 143 N CA 1.297 54.402 53.050 0.091 0.000 0.883 143 N CB -0.078 38.444 38.487 0.058 0.000 0.965 143 N HN 0.604 nan 8.380 nan 0.000 0.438 144 V N -3.049 116.932 119.914 0.112 0.000 3.253 144 V HA 0.311 4.444 4.120 0.022 0.000 0.320 144 V C 0.184 176.352 176.094 0.123 0.000 1.442 144 V CA -0.294 62.069 62.300 0.104 0.000 1.097 144 V CB -0.009 31.876 31.823 0.103 0.000 1.008 144 V HN 0.100 nan 8.190 nan 0.000 0.463 145 T N -3.629 110.987 114.554 0.104 0.000 2.812 145 T HA 0.633 4.996 4.350 0.022 0.000 0.294 145 T C -2.707 171.963 174.700 -0.050 0.000 1.159 145 T CA -1.005 61.128 62.100 0.056 0.000 1.008 145 T CB 1.520 70.432 68.868 0.074 0.000 1.289 145 T HN -0.012 nan 8.240 nan 0.000 0.514 146 P HA 0.278 nan 4.420 nan 0.000 0.245 146 P C 0.095 177.192 177.300 -0.337 0.000 1.212 146 P CA -0.014 62.911 63.100 -0.292 0.000 0.774 146 P CB -0.125 31.224 31.700 -0.586 0.000 0.999 147 L N 0.265 121.280 121.223 -0.347 0.000 2.416 147 L HA 0.167 4.520 4.340 0.022 0.000 0.272 147 L C 0.809 177.364 176.870 -0.525 0.000 1.161 147 L CA 0.238 54.786 54.840 -0.486 0.000 0.845 147 L CB 0.227 41.904 42.059 -0.636 0.000 1.119 147 L HN -0.129 nan 8.230 nan 0.000 0.464 148 K N 3.208 123.254 120.400 -0.589 0.000 2.324 148 K HA 0.587 4.920 4.320 0.022 0.000 0.253 148 K C -1.444 174.719 176.600 -0.727 0.000 0.932 148 K CA -0.581 55.433 56.287 -0.456 0.000 0.799 148 K CB 2.161 34.608 32.500 -0.087 0.000 1.154 148 K HN 0.176 nan 8.250 nan 0.000 0.425 149 F N 0.460 120.350 119.950 -0.100 0.000 2.482 149 F HA 0.363 4.917 4.527 0.046 0.000 0.331 149 F C 0.205 175.919 175.800 -0.143 0.000 1.115 149 F CA -0.659 57.194 58.000 -0.245 0.000 0.955 149 F CB 2.199 40.960 39.000 -0.398 0.000 1.136 149 F HN 0.247 nan 8.300 nan 0.000 0.452 150 S N 2.278 117.911 115.700 -0.112 0.000 2.521 150 S HA 0.375 4.858 4.470 0.022 0.000 0.295 150 S C -0.719 173.611 174.600 -0.450 0.000 1.098 150 S CA -0.982 57.136 58.200 -0.137 0.000 0.999 150 S CB 1.707 64.903 63.200 -0.006 0.000 1.034 150 S HN 0.548 nan 8.310 nan 0.000 0.483 151 K N 4.012 124.047 120.400 -0.610 0.000 2.297 151 K HA 0.496 4.829 4.320 0.022 0.000 0.286 151 K C -0.354 175.994 176.600 -0.421 0.000 1.053 151 K CA -0.343 55.369 56.287 -0.959 0.000 0.940 151 K CB 0.201 32.252 32.500 -0.749 0.000 1.019 151 K HN 0.709 nan 8.250 nan 0.000 0.475 152 I N 0.541 120.900 120.570 -0.351 0.000 3.108 152 I HA 0.359 4.542 4.170 0.022 0.000 0.312 152 I C -0.341 175.712 176.117 -0.107 0.000 1.095 152 I CA -1.026 60.176 61.300 -0.163 0.000 1.000 152 I CB 2.229 40.163 38.000 -0.109 0.000 1.229 152 I HN 0.634 nan 8.210 nan 0.000 0.454 153 N N -0.043 118.631 118.700 -0.044 0.000 2.220 153 N HA 0.155 4.908 4.740 0.022 0.000 0.195 153 N C -0.121 175.394 175.510 0.009 0.000 1.123 153 N CA 0.084 53.132 53.050 -0.003 0.000 0.874 153 N CB 0.927 39.424 38.487 0.017 0.000 0.995 153 N HN 0.744 nan 8.380 nan 0.000 0.498 154 T N -1.464 113.088 114.554 -0.002 0.000 2.693 154 T HA 0.545 4.908 4.350 0.022 0.000 0.304 154 T C -0.519 174.182 174.700 0.002 0.000 1.471 154 T CA 0.250 62.354 62.100 0.008 0.000 0.993 154 T CB 1.073 69.949 68.868 0.014 0.000 1.554 154 T HN 0.297 nan 8.240 nan 0.000 0.496 155 G N 1.655 110.460 108.800 0.009 0.000 2.484 155 G HA2 -0.084 3.890 3.960 0.022 0.000 0.225 155 G HA3 -0.084 3.890 3.960 0.022 0.000 0.225 155 G C -0.193 174.713 174.900 0.010 0.000 1.250 155 G CA -0.019 45.087 45.100 0.009 0.000 0.926 155 G HN 0.813 nan 8.290 nan 0.000 0.581 156 M N 1.968 121.574 119.600 0.009 0.000 3.586 156 M HA 0.507 5.000 4.480 0.022 0.000 0.225 156 M C 1.028 177.322 176.300 -0.010 0.000 1.428 156 M CA -0.008 55.299 55.300 0.012 0.000 1.613 156 M CB -0.722 31.890 32.600 0.021 0.000 1.063 156 M HN 1.097 nan 8.290 nan 0.000 0.593 157 A N 1.179 123.992 122.820 -0.011 0.000 2.450 157 A HA 0.200 4.533 4.320 0.022 0.000 0.255 157 A C 0.925 178.500 177.584 -0.015 0.000 1.096 157 A CA -0.348 51.669 52.037 -0.034 0.000 0.778 157 A CB 0.384 19.376 19.000 -0.013 0.000 1.031 157 A HN 0.600 nan 8.150 nan 0.000 0.494 158 D N 1.738 122.082 120.400 -0.094 0.000 2.091 158 D HA -0.016 4.637 4.640 0.022 0.000 0.199 158 D C 0.271 176.606 176.300 0.058 0.000 0.980 158 D CA 1.530 55.462 54.000 -0.114 0.000 0.831 158 D CB 0.077 40.522 40.800 -0.592 0.000 0.987 158 D HN 0.590 nan 8.370 nan 0.000 0.460 159 I N 1.946 122.550 120.570 0.057 0.000 2.330 159 I HA 0.114 4.297 4.170 0.022 0.000 0.286 159 I C -0.608 175.641 176.117 0.222 0.000 1.025 159 I CA -0.714 60.712 61.300 0.209 0.000 1.197 159 I CB 1.629 39.800 38.000 0.285 0.000 1.358 159 I HN -0.147 nan 8.210 nan 0.000 0.467 160 L N 8.448 129.794 121.223 0.205 0.000 2.290 160 L HA 0.391 4.744 4.340 0.022 0.000 0.284 160 L C -0.296 176.712 176.870 0.229 0.000 1.078 160 L CA -0.059 54.898 54.840 0.196 0.000 0.815 160 L CB 1.324 43.489 42.059 0.177 0.000 1.162 160 L HN 0.242 nan 8.230 nan 0.000 0.435 161 V N 6.253 126.289 119.914 0.203 0.000 2.383 161 V HA 0.517 4.651 4.120 0.022 0.000 0.275 161 V C -0.273 175.879 176.094 0.096 0.000 1.036 161 V CA -0.486 61.914 62.300 0.167 0.000 0.889 161 V CB 1.529 33.412 31.823 0.101 0.000 0.985 161 V HN 0.534 nan 8.190 nan 0.000 0.459 162 V N 5.520 125.504 119.914 0.117 0.000 2.709 162 V HA 0.538 4.671 4.120 0.022 0.000 0.308 162 V C -0.918 175.126 176.094 -0.084 0.000 1.062 162 V CA -0.656 61.681 62.300 0.061 0.000 0.901 162 V CB 2.032 33.881 31.823 0.043 0.000 1.003 162 V HN 0.653 nan 8.190 nan 0.000 0.425 163 F N 2.998 122.975 119.950 0.045 0.000 2.427 163 F HA 0.861 5.401 4.527 0.021 0.000 0.346 163 F C 0.495 176.324 175.800 0.048 0.000 1.120 163 F CA -0.163 57.865 58.000 0.047 0.000 1.033 163 F CB 1.855 40.836 39.000 -0.032 0.000 1.126 163 F HN 0.671 nan 8.300 nan 0.000 0.462 164 A N 3.905 126.850 122.820 0.207 0.000 2.602 164 A HA 0.910 5.243 4.320 0.022 0.000 0.290 164 A C -1.194 176.509 177.584 0.199 0.000 1.114 164 A CA -1.071 51.042 52.037 0.127 0.000 0.683 164 A CB 2.042 21.018 19.000 -0.041 0.000 1.281 164 A HN 0.813 nan 8.150 nan 0.000 0.416 165 R N -0.086 120.541 120.500 0.212 0.000 2.854 165 R HA 0.767 5.120 4.340 0.022 0.000 0.271 165 R C 0.640 177.137 176.300 0.328 0.000 0.994 165 R CA 0.028 56.300 56.100 0.287 0.000 0.945 165 R CB 0.993 31.411 30.300 0.197 0.000 1.194 165 R HN 2.445 nan 8.270 nan 0.000 0.476 166 G N 1.045 110.062 108.800 0.361 0.000 2.652 166 G HA2 -0.337 3.636 3.960 0.022 0.000 0.318 166 G HA3 -0.337 3.636 3.960 0.022 0.000 0.318 166 G C -0.035 175.055 174.900 0.318 0.000 1.295 166 G CA 0.333 45.609 45.100 0.294 0.000 0.999 166 G HN 1.121 nan 8.290 nan 0.000 0.548 167 A N 1.379 124.307 122.820 0.180 0.000 2.395 167 A HA 0.570 4.903 4.320 0.022 0.000 0.286 167 A C 0.730 178.374 177.584 0.099 0.000 1.193 167 A CA 0.868 52.949 52.037 0.075 0.000 0.852 167 A CB -0.272 18.747 19.000 0.032 0.000 1.118 167 A HN 1.574 nan 8.150 nan 0.000 0.524 168 H N 2.099 121.166 119.070 -0.006 0.000 2.637 168 H HA 0.405 4.974 4.556 0.021 0.000 0.245 168 H C 0.738 176.061 175.328 -0.007 0.000 1.190 168 H CA 0.127 56.172 56.048 -0.005 0.000 0.934 168 H CB -0.300 29.449 29.762 -0.023 0.000 1.950 168 H HN 1.312 nan 8.280 nan 0.000 0.614 169 G N 1.486 110.199 108.800 -0.145 0.000 2.176 169 G HA2 -0.264 3.709 3.960 0.022 0.000 0.232 169 G HA3 -0.264 3.709 3.960 0.022 0.000 0.232 169 G C -0.366 174.482 174.900 -0.088 0.000 0.986 169 G CA 0.218 45.270 45.100 -0.079 0.000 0.643 169 G HN 0.749 nan 8.290 nan 0.000 0.522 170 D N -0.982 119.320 120.400 -0.163 0.000 2.585 170 D HA 0.576 5.229 4.640 0.022 0.000 0.254 170 D C -0.204 176.069 176.300 -0.045 0.000 1.067 170 D CA -0.806 53.181 54.000 -0.023 0.000 1.090 170 D CB 0.326 41.234 40.800 0.180 0.000 1.408 170 D HN -0.179 nan 8.370 nan 0.000 0.554 171 D N -1.289 119.137 120.400 0.043 0.000 2.413 171 D HA 0.083 4.736 4.640 0.022 0.000 0.237 171 D C -0.440 175.601 176.300 -0.432 0.000 1.171 171 D CA 0.173 54.066 54.000 -0.178 0.000 0.839 171 D CB -0.237 40.434 40.800 -0.214 0.000 0.950 171 D HN 0.326 nan 8.370 nan 0.000 0.499 172 H N -0.042 118.951 119.070 -0.129 0.000 2.380 172 H HA 0.467 5.037 4.556 0.023 0.000 0.231 172 H C -0.014 175.295 175.328 -0.032 0.000 1.415 172 H CA -0.651 55.340 56.048 -0.095 0.000 1.433 172 H CB 0.453 30.027 29.762 -0.314 0.000 1.544 172 H HN -0.002 nan 8.280 nan 0.000 0.503 173 A N 1.933 124.754 122.820 0.002 0.000 2.466 173 A HA 0.305 4.638 4.320 0.022 0.000 0.238 173 A C 0.016 177.697 177.584 0.161 0.000 1.074 173 A CA 0.076 52.129 52.037 0.027 0.000 0.774 173 A CB 0.184 19.212 19.000 0.046 0.000 1.015 173 A HN 0.474 nan 8.150 nan 0.000 0.498 174 F N -0.230 119.903 119.950 0.306 0.000 2.362 174 F HA 0.314 4.853 4.527 0.020 0.000 0.311 174 F C 1.045 176.913 175.800 0.114 0.000 1.161 174 F CA -0.253 57.850 58.000 0.170 0.000 1.085 174 F CB 1.060 40.119 39.000 0.098 0.000 1.311 174 F HN 0.694 nan 8.300 nan 0.000 0.524 175 D N -0.575 120.007 120.400 0.304 0.000 2.650 175 D HA 0.342 4.995 4.640 0.022 0.000 0.265 175 D C 0.410 176.767 176.300 0.096 0.000 1.339 175 D CA 0.111 54.208 54.000 0.162 0.000 0.816 175 D CB 0.153 41.029 40.800 0.127 0.000 1.091 175 D HN 0.778 nan 8.370 nan 0.000 0.483 176 G N 1.048 109.907 108.800 0.098 0.000 2.698 176 G HA2 -0.281 3.692 3.960 0.022 0.000 0.233 176 G HA3 -0.281 3.692 3.960 0.022 0.000 0.233 176 G C -0.428 174.466 174.900 -0.010 0.000 1.352 176 G CA -0.435 44.693 45.100 0.046 0.000 0.879 176 G HN 0.505 nan 8.290 nan 0.000 0.567 177 K N 0.899 121.282 120.400 -0.029 0.000 2.401 177 K HA 0.488 4.821 4.320 0.022 0.000 0.278 177 K C 1.083 177.635 176.600 -0.079 0.000 1.018 177 K CA 1.225 57.467 56.287 -0.075 0.000 0.981 177 K CB -0.087 32.371 32.500 -0.071 0.000 0.933 177 K HN 2.512 nan 8.250 nan 0.000 0.477 178 G N 2.187 110.912 108.800 -0.124 0.000 2.698 178 G HA2 0.068 4.041 3.960 0.022 0.000 0.225 178 G HA3 0.068 4.041 3.960 0.022 0.000 0.225 178 G C 0.443 175.293 174.900 -0.084 0.000 1.345 178 G CA -0.403 44.632 45.100 -0.109 0.000 0.871 178 G HN 1.306 nan 8.290 nan 0.000 0.540 179 G N -0.295 108.472 108.800 -0.055 0.000 2.622 179 G HA2 -0.022 3.951 3.960 0.022 0.000 0.307 179 G HA3 -0.022 3.951 3.960 0.022 0.000 0.307 179 G C 0.993 175.876 174.900 -0.029 0.000 1.226 179 G CA 1.776 46.863 45.100 -0.022 0.000 0.997 179 G HN 2.518 nan 8.290 nan 0.000 0.551 180 I N 0.847 121.424 120.570 0.011 0.000 2.598 180 I HA 0.427 4.610 4.170 0.022 0.000 0.284 180 I C 1.390 177.446 176.117 -0.102 0.000 1.140 180 I CA -0.287 61.026 61.300 0.023 0.000 1.420 180 I CB 0.436 38.534 38.000 0.164 0.000 1.387 180 I HN 0.481 nan 8.210 nan 0.000 0.553 181 L N 5.969 127.131 121.223 -0.103 0.000 2.354 181 L HA 0.482 4.835 4.340 0.022 0.000 0.212 181 L C 0.985 177.781 176.870 -0.124 0.000 1.091 181 L CA 0.604 55.368 54.840 -0.127 0.000 0.828 181 L CB -0.230 41.793 42.059 -0.060 0.000 0.973 181 L HN 0.936 nan 8.230 nan 0.000 0.461 182 A N -0.882 121.845 122.820 -0.156 0.000 2.549 182 A HA 0.571 4.904 4.320 0.022 0.000 0.291 182 A C -1.485 176.074 177.584 -0.043 0.000 1.034 182 A CA -0.631 51.251 52.037 -0.258 0.000 0.655 182 A CB 0.816 19.578 19.000 -0.396 0.000 1.299 182 A HN 0.332 nan 8.150 nan 0.000 0.427 183 H N -1.033 118.037 119.070 -0.001 0.000 3.017 183 H HA 0.884 5.452 4.556 0.021 0.000 0.346 183 H C -0.714 174.410 175.328 -0.340 0.000 1.286 183 H CA -0.713 55.258 56.048 -0.129 0.000 1.120 183 H CB 1.705 31.379 29.762 -0.147 0.000 1.860 183 H HN 1.753 nan 8.280 nan 0.000 0.542 184 A N 1.467 124.128 122.820 -0.264 0.000 2.539 184 A HA 0.588 4.921 4.320 0.022 0.000 0.296 184 A C -1.855 175.376 177.584 -0.589 0.000 1.073 184 A CA -0.780 51.053 52.037 -0.339 0.000 0.700 184 A CB 1.494 20.421 19.000 -0.121 0.000 1.296 184 A HN 0.439 nan 8.150 nan 0.000 0.405 185 F N 1.062 120.842 119.950 -0.283 0.000 2.399 185 F HA 0.544 5.083 4.527 0.019 0.000 0.334 185 F C 1.414 177.098 175.800 -0.194 0.000 1.097 185 F CA 0.279 58.114 58.000 -0.276 0.000 1.076 185 F CB 1.537 40.385 39.000 -0.253 0.000 1.162 185 F HN 0.761 nan 8.300 nan 0.000 0.495 186 G N 1.943 110.704 108.800 -0.066 0.000 2.667 186 G HA2 0.324 4.297 3.960 0.022 0.000 0.250 186 G HA3 0.324 4.297 3.960 0.022 0.000 0.250 186 G C -2.729 172.029 174.900 -0.238 0.000 1.212 186 G CA -1.282 43.735 45.100 -0.138 0.000 0.874 186 G HN 0.329 nan 8.290 nan 0.000 0.561 187 P HA 0.316 nan 4.420 nan 0.000 0.264 187 P C 0.523 177.395 177.300 -0.714 0.000 1.179 187 P CA 1.108 63.508 63.100 -1.167 0.000 0.763 187 P CB 0.860 31.714 31.700 -1.411 0.000 0.806 188 G N 0.636 109.023 108.800 -0.688 0.000 2.321 188 G HA2 0.281 4.254 3.960 0.022 0.000 0.298 188 G HA3 0.281 4.254 3.960 0.022 0.000 0.298 188 G C -1.045 173.819 174.900 -0.060 0.000 1.385 188 G CA -0.576 44.364 45.100 -0.265 0.000 0.856 188 G HN 0.341 nan 8.290 nan 0.000 0.584 189 S N -0.673 115.025 115.700 -0.004 0.000 2.645 189 S HA 0.667 5.150 4.470 0.022 0.000 0.266 189 S C 1.508 176.118 174.600 0.018 0.000 1.258 189 S CA 1.248 59.482 58.200 0.057 0.000 0.990 189 S CB 0.797 64.020 63.200 0.038 0.000 0.967 189 S HN 2.480 nan 8.310 nan 0.000 0.556 190 G N 1.285 110.105 108.800 0.033 0.000 2.646 190 G HA2 -0.336 3.637 3.960 0.022 0.000 0.324 190 G HA3 -0.336 3.637 3.960 0.022 0.000 0.324 190 G C 0.820 175.701 174.900 -0.032 0.000 1.195 190 G CA 0.693 45.790 45.100 -0.005 0.000 0.976 190 G HN 0.706 nan 8.290 nan 0.000 0.546 191 I N 3.328 123.811 120.570 -0.145 0.000 2.830 191 I HA 0.241 4.424 4.170 0.022 0.000 0.263 191 I C 2.000 177.940 176.117 -0.294 0.000 1.230 191 I CA 0.980 62.103 61.300 -0.294 0.000 1.480 191 I CB -0.702 36.927 38.000 -0.618 0.000 1.095 191 I HN 0.679 nan 8.210 nan 0.000 0.455 192 G N 0.099 108.804 108.800 -0.159 0.000 2.321 192 G HA2 0.271 4.245 3.960 0.022 0.000 0.237 192 G HA3 0.271 4.245 3.960 0.022 0.000 0.237 192 G C 1.063 176.038 174.900 0.125 0.000 1.282 192 G CA 0.233 45.301 45.100 -0.052 0.000 0.886 192 G HN 0.644 nan 8.290 nan 0.000 0.528 193 G N 2.031 110.935 108.800 0.173 0.000 2.267 193 G HA2 -0.274 3.699 3.960 0.022 0.000 0.257 193 G HA3 -0.274 3.699 3.960 0.022 0.000 0.257 193 G C 0.289 175.365 174.900 0.292 0.000 0.998 193 G CA 0.500 45.836 45.100 0.393 0.000 0.620 193 G HN 0.824 nan 8.290 nan 0.000 0.529 194 D N 1.200 121.730 120.400 0.218 0.000 2.382 194 D HA 0.590 5.243 4.640 0.022 0.000 0.245 194 D C 0.484 176.815 176.300 0.053 0.000 1.120 194 D CA 1.040 55.139 54.000 0.165 0.000 0.890 194 D CB 1.367 42.258 40.800 0.151 0.000 1.201 194 D HN 0.841 nan 8.370 nan 0.000 0.433 195 A N 2.698 125.548 122.820 0.050 0.000 2.319 195 A HA 0.460 4.793 4.320 0.022 0.000 0.310 195 A C -0.935 176.641 177.584 -0.013 0.000 1.152 195 A CA -0.641 51.339 52.037 -0.095 0.000 0.783 195 A CB 0.463 19.415 19.000 -0.079 0.000 1.184 195 A HN 0.667 nan 8.150 nan 0.000 0.474 196 H N 1.018 119.990 119.070 -0.163 0.000 2.466 196 H HA 0.542 5.111 4.556 0.022 0.000 0.338 196 H C -1.484 173.573 175.328 -0.452 0.000 1.091 196 H CA -0.473 55.517 56.048 -0.096 0.000 1.207 196 H CB 1.744 31.629 29.762 0.206 0.000 1.466 196 H HN 0.598 nan 8.280 nan 0.000 0.493 197 F N 1.067 120.886 119.950 -0.218 0.000 2.458 197 F HA 0.087 4.625 4.527 0.019 0.000 0.336 197 F C 0.410 176.069 175.800 -0.235 0.000 1.114 197 F CA -0.997 56.751 58.000 -0.419 0.000 0.987 197 F CB 1.280 39.581 39.000 -1.166 0.000 1.130 197 F HN 0.521 nan 8.300 nan 0.000 0.458 198 D N 2.789 122.974 120.400 -0.359 0.000 2.349 198 D HA -0.042 4.611 4.640 0.022 0.000 0.266 198 D C 1.122 177.580 176.300 0.263 0.000 1.293 198 D CA 0.400 54.066 54.000 -0.556 0.000 0.926 198 D CB 0.794 41.039 40.800 -0.925 0.000 1.090 198 D HN 0.576 nan 8.370 nan 0.000 0.502 199 E N 2.501 122.889 120.200 0.314 0.000 2.333 199 E HA -0.158 4.205 4.350 0.022 0.000 0.198 199 E C 0.687 177.412 176.600 0.208 0.000 1.007 199 E CA 0.932 57.570 56.400 0.397 0.000 0.845 199 E CB 0.148 30.020 29.700 0.287 0.000 0.766 199 E HN 0.424 nan 8.360 nan 0.000 0.507 200 D N 0.528 120.983 120.400 0.092 0.000 2.371 200 D HA -0.059 4.594 4.640 0.022 0.000 0.221 200 D C -0.004 176.244 176.300 -0.087 0.000 0.986 200 D CA 0.472 54.482 54.000 0.017 0.000 0.899 200 D CB 0.041 40.851 40.800 0.018 0.000 0.902 200 D HN 0.207 nan 8.370 nan 0.000 0.530 201 E N -0.055 120.016 120.200 -0.216 0.000 2.349 201 E HA 0.125 4.488 4.350 0.022 0.000 0.262 201 E C -0.347 175.945 176.600 -0.513 0.000 1.088 201 E CA -0.623 55.461 56.400 -0.526 0.000 0.899 201 E CB 0.671 29.696 29.700 -1.126 0.000 1.044 201 E HN -0.037 nan 8.360 nan 0.000 0.420 202 F N 1.983 121.578 119.950 -0.593 0.000 2.335 202 F HA 0.242 4.783 4.527 0.024 0.000 0.365 202 F C -0.771 174.747 175.800 -0.470 0.000 1.122 202 F CA -1.093 56.667 58.000 -0.401 0.000 1.151 202 F CB 0.203 39.066 39.000 -0.229 0.000 1.282 202 F HN 0.303 nan 8.300 nan 0.000 0.513 203 W N 5.366 126.368 121.300 -0.498 0.000 2.266 203 W HA 0.428 5.103 4.660 0.025 0.000 0.317 203 W C 0.394 176.561 176.519 -0.586 0.000 1.310 203 W CA -0.243 56.865 57.345 -0.396 0.000 1.207 203 W CB 1.053 30.377 29.460 -0.226 0.000 1.199 203 W HN 0.587 nan 8.180 nan 0.000 0.544 204 T N -2.061 112.389 114.554 -0.173 0.000 2.864 204 T HA 0.384 4.747 4.350 0.022 0.000 0.289 204 T C 0.711 175.356 174.700 -0.091 0.000 1.082 204 T CA -0.340 61.578 62.100 -0.303 0.000 1.009 204 T CB 1.493 69.898 68.868 -0.772 0.000 1.234 204 T HN 0.396 nan 8.240 nan 0.000 0.526 205 T N -1.761 112.782 114.554 -0.018 0.000 3.107 205 T HA 0.199 4.562 4.350 0.022 0.000 0.249 205 T C 0.842 175.664 174.700 0.202 0.000 1.096 205 T CA 0.392 62.577 62.100 0.142 0.000 1.012 205 T CB -0.724 68.258 68.868 0.191 0.000 0.977 205 T HN 0.939 nan 8.240 nan 0.000 0.527 206 H N -0.270 118.871 119.070 0.119 0.000 3.766 206 H HA 0.540 5.109 4.556 0.021 0.000 0.346 206 H C 1.207 176.477 175.328 -0.096 0.000 1.689 206 H CA -0.005 56.081 56.048 0.064 0.000 1.205 206 H CB 0.694 30.456 29.762 0.000 0.000 1.575 206 H HN 0.110 nan 8.280 nan 0.000 0.704 207 S N -0.386 115.131 115.700 -0.305 0.000 2.496 207 S HA 0.145 4.628 4.470 0.022 0.000 0.224 207 S C 1.207 175.667 174.600 -0.233 0.000 0.996 207 S CA 0.169 57.847 58.200 -0.871 0.000 0.927 207 S CB -0.739 61.766 63.200 -1.159 0.000 0.774 207 S HN 0.821 nan 8.310 nan 0.000 0.524 208 G N 0.509 109.345 108.800 0.060 0.000 2.594 208 G HA2 0.464 4.437 3.960 0.022 0.000 0.243 208 G HA3 0.464 4.437 3.960 0.022 0.000 0.243 208 G C 0.901 175.771 174.900 -0.050 0.000 1.229 208 G CA -0.155 44.994 45.100 0.083 0.000 0.843 208 G HN 1.050 nan 8.290 nan 0.000 0.578 209 G N -0.106 108.715 108.800 0.035 0.000 2.627 209 G HA2 -0.181 3.792 3.960 0.022 0.000 0.312 209 G HA3 -0.181 3.792 3.960 0.022 0.000 0.312 209 G C 0.286 175.078 174.900 -0.180 0.000 1.299 209 G CA 0.769 45.864 45.100 -0.008 0.000 0.989 209 G HN 1.370 nan 8.290 nan 0.000 0.547 210 T N 1.685 116.041 114.554 -0.330 0.000 2.786 210 T HA 0.439 4.803 4.350 0.022 0.000 0.283 210 T C 0.270 174.942 174.700 -0.048 0.000 0.992 210 T CA -0.423 61.411 62.100 -0.444 0.000 0.954 210 T CB 1.213 69.551 68.868 -0.884 0.000 0.934 210 T HN 0.691 nan 8.240 nan 0.000 0.440 211 N N 3.337 122.198 118.700 0.268 0.000 2.438 211 N HA 0.005 4.758 4.740 0.022 0.000 0.267 211 N C 0.950 176.723 175.510 0.437 0.000 1.222 211 N CA -0.299 52.973 53.050 0.369 0.000 0.930 211 N CB 0.766 39.564 38.487 0.518 0.000 1.083 211 N HN 0.447 nan 8.380 nan 0.000 0.476 212 L N 6.756 128.206 121.223 0.378 0.000 2.027 212 L HA -0.064 4.289 4.340 0.022 0.000 0.206 212 L C 1.940 178.883 176.870 0.122 0.000 1.074 212 L CA 1.632 56.621 54.840 0.250 0.000 0.745 212 L CB -0.945 41.146 42.059 0.054 0.000 0.898 212 L HN 0.691 nan 8.230 nan 0.000 0.433 213 F N -0.285 119.672 119.950 0.012 0.000 2.065 213 F HA -0.282 4.253 4.527 0.014 0.000 0.298 213 F C 2.053 177.778 175.800 -0.124 0.000 1.112 213 F CA 2.089 60.038 58.000 -0.086 0.000 1.212 213 F CB -0.326 38.617 39.000 -0.094 0.000 0.975 213 F HN 0.056 nan 8.300 nan 0.000 0.476 214 L N -0.161 120.857 121.223 -0.342 0.000 2.046 214 L HA -0.229 4.124 4.340 0.022 0.000 0.208 214 L C 2.396 179.138 176.870 -0.213 0.000 1.077 214 L CA 1.851 56.376 54.840 -0.524 0.000 0.747 214 L CB -1.145 40.766 42.059 -0.246 0.000 0.896 214 L HN 0.224 nan 8.230 nan 0.000 0.432 215 T N -0.234 114.377 114.554 0.096 0.000 2.821 215 T HA -0.126 4.237 4.350 0.022 0.000 0.267 215 T C 1.970 176.781 174.700 0.186 0.000 1.046 215 T CA 1.236 63.483 62.100 0.246 0.000 1.139 215 T CB -0.173 69.004 68.868 0.514 0.000 0.871 215 T HN 0.442 nan 8.240 nan 0.000 0.454 216 A N 0.907 123.776 122.820 0.082 0.000 1.969 216 A HA 0.021 4.354 4.320 0.022 0.000 0.218 216 A C 2.540 180.037 177.584 -0.144 0.000 1.169 216 A CA 0.918 52.969 52.037 0.024 0.000 0.635 216 A CB -0.838 18.073 19.000 -0.149 0.000 0.810 216 A HN 0.352 nan 8.150 nan 0.000 0.445 217 V N -0.492 119.250 119.914 -0.286 0.000 2.295 217 V HA -0.311 3.822 4.120 0.022 0.000 0.246 217 V C 2.440 178.647 176.094 0.189 0.000 1.049 217 V CA 2.529 64.727 62.300 -0.171 0.000 1.024 217 V CB -1.022 30.449 31.823 -0.588 0.000 0.648 217 V HN 0.855 nan 8.190 nan 0.000 0.447 218 H N 0.251 119.314 119.070 -0.011 0.000 2.290 218 H HA -0.158 4.412 4.556 0.022 0.000 0.298 218 H C 2.356 177.613 175.328 -0.117 0.000 1.087 218 H CA 2.054 58.105 56.048 0.004 0.000 1.291 218 H CB 0.119 29.889 29.762 0.012 0.000 1.369 218 H HN 0.317 nan 8.280 nan 0.000 0.492 219 E N 0.415 120.642 120.200 0.046 0.000 2.072 219 E HA -0.125 4.238 4.350 0.022 0.000 0.191 219 E C 2.553 179.056 176.600 -0.161 0.000 0.985 219 E CA 1.055 57.427 56.400 -0.047 0.000 0.801 219 E CB -0.212 29.392 29.700 -0.161 0.000 0.750 219 E HN 0.624 nan 8.360 nan 0.000 0.452 220 I N 0.792 121.232 120.570 -0.217 0.000 2.361 220 I HA -0.174 4.009 4.170 0.022 0.000 0.251 220 I C 2.405 178.206 176.117 -0.527 0.000 1.133 220 I CA 1.050 62.125 61.300 -0.375 0.000 1.413 220 I CB -0.562 37.078 38.000 -0.600 0.000 1.073 220 I HN 0.108 nan 8.210 nan 0.000 0.424 221 G N 0.482 108.923 108.800 -0.598 0.000 2.491 221 G HA2 -0.286 3.687 3.960 0.022 0.000 0.218 221 G HA3 -0.286 3.687 3.960 0.022 0.000 0.218 221 G C 1.496 176.069 174.900 -0.545 0.000 1.180 221 G CA 0.883 45.444 45.100 -0.898 0.000 0.774 221 G HN 0.348 nan 8.290 nan 0.000 0.562 222 H N 0.794 119.653 119.070 -0.351 0.000 2.353 222 H HA -0.014 4.556 4.556 0.023 0.000 0.300 222 H C 3.027 178.239 175.328 -0.194 0.000 1.090 222 H CA 1.423 57.304 56.048 -0.278 0.000 1.327 222 H CB -0.565 29.034 29.762 -0.271 0.000 1.383 222 H HN 0.295 nan 8.280 nan 0.000 0.508 223 S N 0.424 116.113 115.700 -0.017 0.000 2.442 223 S HA -0.041 4.442 4.470 0.022 0.000 0.236 223 S C 2.199 176.934 174.600 0.226 0.000 1.007 223 S CA 0.546 58.809 58.200 0.105 0.000 0.965 223 S CB -0.074 63.213 63.200 0.145 0.000 0.773 223 S HN 0.292 nan 8.310 nan 0.000 0.504 224 L N -0.058 121.211 121.223 0.078 0.000 2.567 224 L HA 0.264 4.617 4.340 0.022 0.000 0.225 224 L C 1.684 178.636 176.870 0.137 0.000 1.119 224 L CA 0.498 55.467 54.840 0.215 0.000 0.871 224 L CB -0.088 41.980 42.059 0.014 0.000 1.036 224 L HN 0.499 nan 8.230 nan 0.000 0.459 225 G N 0.002 108.782 108.800 -0.033 0.000 2.205 225 G HA2 -0.171 3.802 3.960 0.022 0.000 0.180 225 G HA3 -0.171 3.802 3.960 0.022 0.000 0.180 225 G C 0.040 174.887 174.900 -0.088 0.000 1.004 225 G CA -0.640 44.411 45.100 -0.082 0.000 0.670 225 G HN 0.096 nan 8.290 nan 0.000 0.496 226 L N 1.345 122.500 121.223 -0.113 0.000 2.371 226 L HA 0.628 4.981 4.340 0.022 0.000 0.272 226 L C 1.429 178.281 176.870 -0.031 0.000 1.124 226 L CA -0.063 54.711 54.840 -0.111 0.000 0.816 226 L CB 1.104 43.039 42.059 -0.207 0.000 1.129 226 L HN 0.204 nan 8.230 nan 0.000 0.448 227 G N 0.489 109.268 108.800 -0.034 0.000 2.532 227 G HA2 0.303 4.276 3.960 0.022 0.000 0.291 227 G HA3 0.303 4.276 3.960 0.022 0.000 0.291 227 G C -0.547 174.361 174.900 0.014 0.000 1.349 227 G CA -0.542 44.536 45.100 -0.036 0.000 1.038 227 G HN 0.643 nan 8.290 nan 0.000 0.518 228 H N -1.244 117.892 119.070 0.109 0.000 2.679 228 H HA 0.385 4.954 4.556 0.021 0.000 0.369 228 H C 0.361 175.730 175.328 0.068 0.000 1.178 228 H CA 0.231 56.329 56.048 0.084 0.000 1.419 228 H CB 1.208 31.012 29.762 0.070 0.000 1.458 228 H HN 0.402 nan 8.280 nan 0.000 0.605 229 S N 0.175 116.031 115.700 0.261 0.000 2.549 229 S HA 0.128 4.611 4.470 0.022 0.000 0.297 229 S C 0.893 175.665 174.600 0.286 0.000 1.115 229 S CA -0.453 57.883 58.200 0.227 0.000 1.059 229 S CB 0.950 64.286 63.200 0.226 0.000 1.046 229 S HN 0.727 nan 8.310 nan 0.000 0.506 230 S N 1.872 117.724 115.700 0.253 0.000 2.575 230 S HA 0.125 4.608 4.470 0.022 0.000 0.215 230 S C 0.140 174.958 174.600 0.363 0.000 0.966 230 S CA -0.244 58.150 58.200 0.322 0.000 0.911 230 S CB -0.222 63.088 63.200 0.184 0.000 0.780 230 S HN 0.717 nan 8.310 nan 0.000 0.514 231 D N 3.083 123.636 120.400 0.255 0.000 2.325 231 D HA 0.301 4.954 4.640 0.022 0.000 0.251 231 D C -1.919 174.294 176.300 -0.145 0.000 1.196 231 D CA -2.327 51.710 54.000 0.062 0.000 0.866 231 D CB 1.580 42.407 40.800 0.046 0.000 1.101 231 D HN 0.011 nan 8.370 nan 0.000 0.476 232 P HA -0.091 nan 4.420 nan 0.000 0.225 232 P C 0.860 177.869 177.300 -0.486 0.000 1.148 232 P CA 0.789 63.245 63.100 -1.073 0.000 0.779 232 P CB 0.343 31.600 31.700 -0.738 0.000 0.780 233 K N -0.958 119.295 120.400 -0.245 0.000 2.400 233 K HA 0.194 4.527 4.320 0.022 0.000 0.194 233 K C 0.974 177.534 176.600 -0.067 0.000 1.033 233 K CA 0.096 56.301 56.287 -0.138 0.000 1.021 233 K CB -0.086 32.351 32.500 -0.106 0.000 0.808 233 K HN 0.064 nan 8.250 nan 0.000 0.505 234 A N 1.065 123.882 122.820 -0.006 0.000 2.331 234 A HA 0.183 4.516 4.320 0.022 0.000 0.283 234 A C 1.334 179.021 177.584 0.171 0.000 1.142 234 A CA -0.335 51.753 52.037 0.085 0.000 0.812 234 A CB 1.095 20.177 19.000 0.136 0.000 1.074 234 A HN -0.031 nan 8.150 nan 0.000 0.497 235 V N 2.829 122.852 119.914 0.181 0.000 2.720 235 V HA -0.151 3.982 4.120 0.022 0.000 0.256 235 V C 1.572 177.890 176.094 0.372 0.000 1.082 235 V CA 1.862 64.322 62.300 0.267 0.000 1.101 235 V CB -0.449 31.547 31.823 0.289 0.000 0.693 235 V HN 0.794 nan 8.190 nan 0.000 0.479 236 M N -0.960 118.816 119.600 0.293 0.000 2.618 236 M HA 0.162 4.655 4.480 0.022 0.000 0.240 236 M C 0.612 177.131 176.300 0.365 0.000 1.123 236 M CA -0.377 55.053 55.300 0.217 0.000 1.060 236 M CB -1.213 31.441 32.600 0.091 0.000 1.535 236 M HN 0.333 nan 8.290 nan 0.000 0.507 237 F N 2.552 122.610 119.950 0.179 0.000 2.553 237 F HA 0.086 4.626 4.527 0.020 0.000 0.356 237 F C -1.408 174.393 175.800 0.002 0.000 1.142 237 F CA -1.340 56.708 58.000 0.080 0.000 1.322 237 F CB 0.565 39.589 39.000 0.040 0.000 1.126 237 F HN -0.017 nan 8.300 nan 0.000 0.599 238 P HA -0.039 nan 4.420 nan 0.000 0.223 238 P C -0.448 176.608 177.300 -0.406 0.000 1.151 238 P CA 1.191 63.825 63.100 -0.777 0.000 0.787 238 P CB -0.097 31.102 31.700 -0.835 0.000 0.788 239 T N -3.791 110.630 114.554 -0.222 0.000 2.859 239 T HA 0.349 4.712 4.350 0.022 0.000 0.281 239 T C -0.706 174.041 174.700 0.078 0.000 1.005 239 T CA -0.941 61.145 62.100 -0.023 0.000 1.025 239 T CB 0.866 69.773 68.868 0.066 0.000 0.977 239 T HN -0.090 nan 8.240 nan 0.000 0.458 240 Y N 2.758 123.032 120.300 -0.044 0.000 2.411 240 Y HA 0.417 4.980 4.550 0.021 0.000 0.333 240 Y C 0.311 176.236 175.900 0.041 0.000 1.186 240 Y CA 0.015 58.105 58.100 -0.016 0.000 1.381 240 Y CB 0.570 39.014 38.460 -0.028 0.000 1.273 240 Y HN 0.915 nan 8.280 nan 0.000 0.546 241 K N 5.419 125.486 120.400 -0.556 0.000 2.543 241 K HA 0.245 4.578 4.320 0.022 0.000 0.255 241 K C -2.217 174.036 176.600 -0.579 0.000 0.934 241 K CA -1.012 55.061 56.287 -0.355 0.000 0.810 241 K CB 1.156 33.588 32.500 -0.113 0.000 1.315 241 K HN 0.639 nan 8.250 nan 0.000 0.433 242 Y N 3.075 123.162 120.300 -0.353 0.000 2.402 242 Y HA 0.355 4.918 4.550 0.023 0.000 0.333 242 Y C -0.514 175.341 175.900 -0.076 0.000 1.076 242 Y CA -0.091 57.890 58.100 -0.197 0.000 1.299 242 Y CB 0.966 39.449 38.460 0.039 0.000 1.197 242 Y HN 0.481 nan 8.280 nan 0.000 0.517 243 V N 2.969 122.358 119.914 -0.876 0.000 2.823 243 V HA 0.351 4.484 4.120 0.022 0.000 0.312 243 V C -0.390 175.200 176.094 -0.840 0.000 1.072 243 V CA -1.338 60.612 62.300 -0.583 0.000 0.937 243 V CB 1.716 33.423 31.823 -0.193 0.000 1.013 243 V HN 0.765 nan 8.190 nan 0.000 0.430 244 D N 1.978 122.178 120.400 -0.333 0.000 2.819 244 D HA -0.070 4.583 4.640 0.022 0.000 0.236 244 D C 0.900 177.176 176.300 -0.040 0.000 1.181 244 D CA 0.493 54.447 54.000 -0.077 0.000 0.855 244 D CB 0.546 41.370 40.800 0.039 0.000 1.146 244 D HN 0.545 nan 8.370 nan 0.000 0.540 245 I N 4.010 124.589 120.570 0.013 0.000 2.361 245 I HA -0.245 3.938 4.170 0.022 0.000 0.251 245 I C 2.025 178.180 176.117 0.064 0.000 1.133 245 I CA 0.820 62.161 61.300 0.067 0.000 1.413 245 I CB -0.294 37.746 38.000 0.067 0.000 1.073 245 I HN 0.472 nan 8.210 nan 0.000 0.424 246 N N -0.355 118.381 118.700 0.060 0.000 2.396 246 N HA -0.067 4.686 4.740 0.022 0.000 0.180 246 N C 1.523 177.064 175.510 0.053 0.000 1.028 246 N CA 1.678 54.753 53.050 0.042 0.000 0.893 246 N CB -0.259 38.255 38.487 0.044 0.000 0.967 246 N HN 0.484 nan 8.380 nan 0.000 0.440 247 T N -2.805 111.789 114.554 0.066 0.000 3.129 247 T HA 0.173 4.536 4.350 0.022 0.000 0.267 247 T C 0.222 174.951 174.700 0.050 0.000 1.018 247 T CA -0.682 61.442 62.100 0.040 0.000 0.903 247 T CB -0.719 68.159 68.868 0.016 0.000 1.067 247 T HN 0.015 nan 8.240 nan 0.000 0.549 248 F N 2.993 122.930 119.950 -0.022 0.000 2.572 248 F HA 0.489 5.025 4.527 0.015 0.000 0.370 248 F C 0.424 176.209 175.800 -0.026 0.000 1.103 248 F CA -0.454 57.537 58.000 -0.016 0.000 1.286 248 F CB 0.436 39.481 39.000 0.076 0.000 1.105 248 F HN -0.008 nan 8.300 nan 0.000 0.583 249 R N 6.476 126.352 120.500 -1.040 0.000 2.621 249 R HA 0.396 4.749 4.340 0.022 0.000 0.284 249 R C -1.178 174.469 176.300 -1.089 0.000 0.998 249 R CA -1.116 54.497 56.100 -0.813 0.000 0.895 249 R CB 1.811 31.871 30.300 -0.399 0.000 1.195 249 R HN 0.716 nan 8.270 nan 0.000 0.450 250 L N 2.535 123.299 121.223 -0.764 0.000 2.525 250 L HA 0.013 4.366 4.340 0.022 0.000 0.278 250 L C 1.006 177.685 176.870 -0.320 0.000 1.218 250 L CA 0.386 54.924 54.840 -0.504 0.000 0.878 250 L CB 0.596 42.425 42.059 -0.382 0.000 1.127 250 L HN 0.732 nan 8.230 nan 0.000 0.492 251 S N 2.208 117.782 115.700 -0.210 0.000 2.614 251 S HA 0.294 4.777 4.470 0.022 0.000 0.265 251 S C 1.089 175.648 174.600 -0.069 0.000 1.303 251 S CA -0.237 57.887 58.200 -0.126 0.000 1.000 251 S CB 1.551 64.707 63.200 -0.073 0.000 0.935 251 S HN 0.690 nan 8.310 nan 0.000 0.551 252 A N 0.574 123.365 122.820 -0.048 0.000 2.019 252 A HA -0.082 4.251 4.320 0.022 0.000 0.219 252 A C 1.753 179.346 177.584 0.015 0.000 1.164 252 A CA 1.925 53.952 52.037 -0.017 0.000 0.644 252 A CB -1.282 17.707 19.000 -0.018 0.000 0.805 252 A HN 1.001 nan 8.150 nan 0.000 0.449 253 D N -0.185 120.227 120.400 0.021 0.000 2.117 253 D HA -0.140 4.513 4.640 0.022 0.000 0.198 253 D C 1.347 177.700 176.300 0.088 0.000 0.982 253 D CA 1.422 55.452 54.000 0.051 0.000 0.828 253 D CB -0.081 40.751 40.800 0.055 0.000 0.967 253 D HN 0.382 nan 8.370 nan 0.000 0.464 254 D N -0.007 120.455 120.400 0.103 0.000 2.104 254 D HA -0.146 4.507 4.640 0.022 0.000 0.194 254 D C 2.290 178.728 176.300 0.231 0.000 0.994 254 D CA 0.797 54.916 54.000 0.199 0.000 0.830 254 D CB -0.209 40.687 40.800 0.160 0.000 0.959 254 D HN 0.385 nan 8.370 nan 0.000 0.452 255 I N 0.843 121.489 120.570 0.128 0.000 2.226 255 I HA -0.221 3.962 4.170 0.022 0.000 0.245 255 I C 2.711 178.904 176.117 0.125 0.000 1.100 255 I CA 0.741 62.118 61.300 0.129 0.000 1.374 255 I CB -0.204 37.828 38.000 0.053 0.000 1.057 255 I HN -0.072 nan 8.210 nan 0.000 0.413 256 R N 1.334 121.888 120.500 0.090 0.000 2.083 256 R HA -0.179 4.174 4.340 0.022 0.000 0.237 256 R C 2.270 178.622 176.300 0.086 0.000 1.137 256 R CA 2.000 58.144 56.100 0.074 0.000 0.951 256 R CB -0.748 29.584 30.300 0.054 0.000 0.851 256 R HN 0.417 nan 8.270 nan 0.000 0.434 257 G N 1.196 110.059 108.800 0.104 0.000 2.459 257 G HA2 -0.283 3.690 3.960 0.022 0.000 0.217 257 G HA3 -0.283 3.690 3.960 0.022 0.000 0.217 257 G C 1.375 176.335 174.900 0.100 0.000 1.183 257 G CA 0.831 45.985 45.100 0.089 0.000 0.776 257 G HN 0.367 nan 8.290 nan 0.000 0.552 258 I N 0.429 121.107 120.570 0.181 0.000 2.439 258 I HA -0.039 4.144 4.170 0.022 0.000 0.251 258 I C 2.752 179.007 176.117 0.230 0.000 1.139 258 I CA 1.050 62.486 61.300 0.227 0.000 1.438 258 I CB -0.128 38.089 38.000 0.360 0.000 1.085 258 I HN 0.214 nan 8.210 nan 0.000 0.427 259 Q N -0.488 119.419 119.800 0.177 0.000 2.369 259 Q HA -0.121 4.232 4.340 0.022 0.000 0.206 259 Q C 2.216 178.264 176.000 0.080 0.000 0.963 259 Q CA 1.414 57.298 55.803 0.136 0.000 0.894 259 Q CB -0.177 28.625 28.738 0.107 0.000 0.965 259 Q HN 0.667 nan 8.270 nan 0.000 0.475 260 S N -0.172 115.559 115.700 0.051 0.000 2.461 260 S HA -0.001 4.482 4.470 0.022 0.000 0.228 260 S C 1.791 176.357 174.600 -0.057 0.000 1.005 260 S CA 0.415 58.618 58.200 0.005 0.000 0.942 260 S CB -0.083 63.118 63.200 0.002 0.000 0.776 260 S HN 0.277 nan 8.310 nan 0.000 0.514 261 L N -1.314 119.848 121.223 -0.101 0.000 2.253 261 L HA 0.343 4.696 4.340 0.022 0.000 0.205 261 L C -0.139 176.389 176.870 -0.570 0.000 1.078 261 L CA 0.347 54.962 54.840 -0.375 0.000 0.805 261 L CB -0.065 41.696 42.059 -0.498 0.000 0.963 261 L HN 0.284 nan 8.230 nan 0.000 0.459 262 Y N -0.506 119.837 120.300 0.072 0.000 2.406 262 Y HA 0.693 5.267 4.550 0.040 0.000 0.340 262 Y C 0.368 176.293 175.900 0.041 0.000 0.975 262 Y CA -0.869 57.279 58.100 0.081 0.000 1.056 262 Y CB 1.919 40.414 38.460 0.058 0.000 1.210 262 Y HN -0.115 nan 8.280 nan 0.000 0.448 263 G N 0.000 108.914 108.800 0.189 0.000 5.446 263 G HA2 0.000 3.973 3.960 0.022 0.000 0.244 263 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 263 G CA 0.000 45.166 45.100 0.110 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925