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 222l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NAVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.773 176.300 -0.879 0.000 1.140 1 M CA 0.000 54.789 55.300 -0.852 0.000 0.988 1 M CB 0.000 31.690 32.600 -1.517 0.000 1.302 2 N N 2.904 121.198 118.700 -0.677 0.000 2.853 2 N HA 0.509 5.249 4.740 -0.001 0.000 0.258 2 N C 0.043 175.406 175.510 -0.245 0.000 1.444 2 N CA -0.823 52.032 53.050 -0.324 0.000 0.837 2 N CB 0.420 38.867 38.487 -0.067 0.000 1.489 2 N HN 0.575 nan 8.380 nan 0.000 0.529 3 I N -0.282 120.250 120.570 -0.063 0.000 2.236 3 I HA -0.120 4.050 4.170 -0.001 0.000 0.249 3 I C 1.056 177.047 176.117 -0.210 0.000 1.102 3 I CA 1.574 62.789 61.300 -0.142 0.000 1.365 3 I CB -0.454 37.431 38.000 -0.191 0.000 1.051 3 I HN 0.612 nan 8.210 nan 0.000 0.420 4 F N 0.916 120.805 119.950 -0.102 0.000 2.113 4 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 4 F C 2.504 178.347 175.800 0.070 0.000 1.103 4 F CA 1.873 59.864 58.000 -0.014 0.000 1.248 4 F CB -0.678 38.291 39.000 -0.052 0.000 0.999 4 F HN 0.112 nan 8.300 nan 0.000 0.475 5 E N -0.210 120.059 120.200 0.116 0.000 2.106 5 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 5 E C 2.205 178.757 176.600 -0.080 0.000 0.984 5 E CA 1.169 57.566 56.400 -0.004 0.000 0.806 5 E CB -0.276 29.347 29.700 -0.128 0.000 0.750 5 E HN 0.416 nan 8.360 nan 0.000 0.458 6 M N 0.740 120.218 119.600 -0.203 0.000 2.065 6 M HA -0.195 4.284 4.480 -0.001 0.000 0.259 6 M C 2.145 178.384 176.300 -0.102 0.000 1.069 6 M CA 1.567 56.686 55.300 -0.301 0.000 1.110 6 M CB -0.019 32.357 32.600 -0.373 0.000 1.328 6 M HN 0.137 nan 8.290 nan 0.000 0.405 7 L N -0.384 120.798 121.223 -0.069 0.000 2.141 7 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 7 L C 2.558 179.381 176.870 -0.079 0.000 1.094 7 L CA 0.989 55.777 54.840 -0.087 0.000 0.763 7 L CB -0.543 41.385 42.059 -0.218 0.000 0.908 7 L HN 0.349 nan 8.230 nan 0.000 0.437 8 R N 0.715 121.198 120.500 -0.029 0.000 2.148 8 R HA -0.129 4.210 4.340 -0.001 0.000 0.227 8 R C 1.961 178.230 176.300 -0.052 0.000 1.103 8 R CA 1.452 57.481 56.100 -0.118 0.000 0.983 8 R CB -0.339 29.930 30.300 -0.052 0.000 0.874 8 R HN 0.278 nan 8.270 nan 0.000 0.451 9 I N 0.233 120.814 120.570 0.017 0.000 2.406 9 I HA -0.166 4.004 4.170 -0.001 0.000 0.249 9 I C 1.271 177.437 176.117 0.081 0.000 1.122 9 I CA 1.233 62.576 61.300 0.072 0.000 1.431 9 I CB -0.106 38.000 38.000 0.176 0.000 1.087 9 I HN 0.165 nan 8.210 nan 0.000 0.424 10 D N 0.230 120.692 120.400 0.104 0.000 2.249 10 D HA -0.084 4.556 4.640 -0.001 0.000 0.205 10 D C 1.943 178.286 176.300 0.071 0.000 0.962 10 D CA 0.905 54.971 54.000 0.109 0.000 0.860 10 D CB 0.116 41.012 40.800 0.159 0.000 0.955 10 D HN 0.336 nan 8.370 nan 0.000 0.505 11 E N 0.081 120.296 120.200 0.026 0.000 2.340 11 E HA 0.223 4.573 4.350 -0.001 0.000 0.198 11 E C 1.349 177.950 176.600 0.001 0.000 0.961 11 E CA 0.389 56.817 56.400 0.046 0.000 0.905 11 E CB 0.910 30.645 29.700 0.058 0.000 0.884 11 E HN 0.155 nan 8.360 nan 0.000 0.491 12 G N 1.714 110.483 108.800 -0.051 0.000 2.796 12 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.226 12 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.226 12 G C -0.929 173.913 174.900 -0.097 0.000 1.381 12 G CA -0.107 44.947 45.100 -0.076 0.000 0.867 12 G HN 0.169 nan 8.290 nan 0.000 0.552 13 L N 0.048 121.214 121.223 -0.096 0.000 2.406 13 L HA 0.857 5.196 4.340 -0.001 0.000 0.272 13 L C -0.006 176.819 176.870 -0.074 0.000 0.980 13 L CA -0.661 54.134 54.840 -0.076 0.000 0.831 13 L CB 1.678 43.697 42.059 -0.068 0.000 1.253 13 L HN 0.758 nan 8.230 nan 0.000 0.406 14 R N 5.786 126.264 120.500 -0.036 0.000 2.532 14 R HA 0.461 4.801 4.340 -0.001 0.000 0.297 14 R C 0.063 176.407 176.300 0.072 0.000 0.984 14 R CA -0.694 55.386 56.100 -0.032 0.000 0.884 14 R CB 1.739 31.915 30.300 -0.207 0.000 1.182 14 R HN 0.700 nan 8.270 nan 0.000 0.442 15 L N 1.473 122.726 121.223 0.051 0.000 2.591 15 L HA 0.146 4.486 4.340 -0.001 0.000 0.228 15 L C 0.320 177.241 176.870 0.085 0.000 1.133 15 L CA 0.712 55.591 54.840 0.064 0.000 0.880 15 L CB -0.324 41.756 42.059 0.036 0.000 1.033 15 L HN 0.294 nan 8.230 nan 0.000 0.450 16 K N 0.650 121.121 120.400 0.118 0.000 2.328 16 K HA 0.492 4.811 4.320 -0.001 0.000 0.246 16 K C -0.207 176.519 176.600 0.210 0.000 0.955 16 K CA -0.971 55.392 56.287 0.126 0.000 0.817 16 K CB 2.690 35.254 32.500 0.107 0.000 1.208 16 K HN -0.123 nan 8.250 nan 0.000 0.432 17 I N 2.424 123.089 120.570 0.159 0.000 2.932 17 I HA -0.127 4.043 4.170 -0.001 0.000 0.295 17 I C 0.102 176.388 176.117 0.282 0.000 1.227 17 I CA 0.580 61.979 61.300 0.165 0.000 1.429 17 I CB -0.248 37.790 38.000 0.063 0.000 1.339 17 I HN 0.589 nan 8.210 nan 0.000 0.589 18 Y N 3.726 124.134 120.300 0.181 0.000 2.744 18 Y HA 0.628 5.177 4.550 -0.001 0.000 0.330 18 Y C -1.388 174.614 175.900 0.170 0.000 1.263 18 Y CA -1.568 56.626 58.100 0.157 0.000 1.065 18 Y CB 0.999 39.513 38.460 0.091 0.000 1.306 18 Y HN 0.275 nan 8.280 nan 0.000 0.459 19 K N 1.939 122.402 120.400 0.104 0.000 2.221 19 K HA 0.257 4.577 4.320 -0.001 0.000 0.258 19 K C -0.883 175.751 176.600 0.057 0.000 0.944 19 K CA -0.865 55.371 56.287 -0.084 0.000 0.823 19 K CB 1.277 33.717 32.500 -0.099 0.000 1.113 19 K HN 0.828 nan 8.250 nan 0.000 0.431 20 D N 0.466 120.826 120.400 -0.068 0.000 2.348 20 D HA -0.069 4.571 4.640 -0.001 0.000 0.272 20 D C 1.103 177.413 176.300 0.016 0.000 1.237 20 D CA -0.018 54.024 54.000 0.071 0.000 1.042 20 D CB -0.075 40.763 40.800 0.064 0.000 1.117 20 D HN 0.551 nan 8.370 nan 0.000 0.548 21 T N -3.319 111.247 114.554 0.019 0.000 3.035 21 T HA -0.051 4.299 4.350 -0.001 0.000 0.268 21 T C 1.115 175.753 174.700 -0.104 0.000 1.109 21 T CA 0.694 62.783 62.100 -0.017 0.000 1.119 21 T CB -0.128 68.751 68.868 0.020 0.000 0.900 21 T HN 0.297 nan 8.240 nan 0.000 0.503 22 E N 0.810 120.880 120.200 -0.216 0.000 2.452 22 E HA 0.257 4.607 4.350 -0.001 0.000 0.197 22 E C 1.620 177.844 176.600 -0.627 0.000 1.022 22 E CA 0.646 56.788 56.400 -0.429 0.000 0.890 22 E CB 0.298 29.629 29.700 -0.616 0.000 0.918 22 E HN 0.725 nan 8.360 nan 0.000 0.496 23 G N 0.872 109.383 108.800 -0.482 0.000 2.144 23 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 23 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 23 G C -0.309 174.350 174.900 -0.401 0.000 0.988 23 G CA -0.185 44.681 45.100 -0.389 0.000 0.659 23 G HN 0.088 nan 8.290 nan 0.000 0.522 24 Y N -0.201 119.977 120.300 -0.204 0.000 2.301 24 Y HA 0.628 5.178 4.550 -0.001 0.000 0.325 24 Y C 0.715 176.442 175.900 -0.288 0.000 1.203 24 Y CA -2.025 55.930 58.100 -0.242 0.000 1.255 24 Y CB 0.354 38.741 38.460 -0.122 0.000 1.232 24 Y HN 0.142 nan 8.280 nan 0.000 0.501 25 Y N 1.525 121.872 120.300 0.077 0.000 2.605 25 Y HA 0.233 4.783 4.550 -0.001 0.000 0.336 25 Y C 0.604 176.417 175.900 -0.145 0.000 1.111 25 Y CA 0.010 58.074 58.100 -0.060 0.000 1.422 25 Y CB -0.038 38.410 38.460 -0.020 0.000 1.193 25 Y HN 0.534 nan 8.280 nan 0.000 0.526 26 T N 4.622 119.067 114.554 -0.182 0.000 2.865 26 T HA 0.737 5.087 4.350 -0.001 0.000 0.294 26 T C -1.139 173.391 174.700 -0.284 0.000 1.119 26 T CA -0.751 61.163 62.100 -0.310 0.000 1.007 26 T CB 2.142 70.659 68.868 -0.584 0.000 1.225 26 T HN 0.501 nan 8.240 nan 0.000 0.515 27 I N -0.658 119.924 120.570 0.020 0.000 3.066 27 I HA 0.520 4.690 4.170 -0.001 0.000 0.307 27 I C 0.569 176.866 176.117 0.301 0.000 1.366 27 I CA 0.226 61.664 61.300 0.229 0.000 0.972 27 I CB 1.543 39.640 38.000 0.162 0.000 1.307 27 I HN 0.901 nan 8.210 nan 0.000 0.470 28 G N 4.877 113.835 108.800 0.263 0.000 2.561 28 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.289 28 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.289 28 G C -0.048 174.944 174.900 0.154 0.000 1.169 28 G CA 0.435 45.638 45.100 0.171 0.000 0.980 28 G HN 0.720 nan 8.290 nan 0.000 0.550 29 I N 2.674 123.304 120.570 0.099 0.000 2.325 29 I HA 0.471 4.641 4.170 -0.001 0.000 0.285 29 I C 1.428 177.694 176.117 0.247 0.000 1.128 29 I CA 0.747 62.032 61.300 -0.025 0.000 1.261 29 I CB 0.111 37.761 38.000 -0.583 0.000 1.529 29 I HN 1.753 nan 8.210 nan 0.000 0.557 30 G N 2.623 111.618 108.800 0.324 0.000 2.160 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.251 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.251 30 G C 0.186 175.255 174.900 0.281 0.000 1.008 30 G CA 0.019 45.352 45.100 0.388 0.000 0.724 30 G HN 0.740 nan 8.290 nan 0.000 0.514 31 H N -0.133 119.043 119.070 0.177 0.000 3.004 31 H HA 0.515 5.071 4.556 -0.001 0.000 0.267 31 H C 0.743 176.082 175.328 0.018 0.000 1.165 31 H CA -0.819 55.276 56.048 0.078 0.000 1.450 31 H CB 0.272 30.096 29.762 0.103 0.000 1.488 31 H HN 0.360 nan 8.280 nan 0.000 0.478 32 L N 5.549 126.557 121.223 -0.358 0.000 2.499 32 L HA 0.036 4.375 4.340 -0.001 0.000 0.273 32 L C -0.215 176.486 176.870 -0.283 0.000 1.195 32 L CA 0.554 55.245 54.840 -0.249 0.000 0.882 32 L CB 0.209 42.138 42.059 -0.217 0.000 1.133 32 L HN 0.856 nan 8.230 nan 0.000 0.483 33 L N 3.139 124.314 121.223 -0.080 0.000 2.286 33 L HA 0.283 4.623 4.340 -0.001 0.000 0.203 33 L C 0.866 177.713 176.870 -0.038 0.000 1.068 33 L CA 0.671 55.501 54.840 -0.016 0.000 0.811 33 L CB -0.156 41.943 42.059 0.067 0.000 0.989 33 L HN 0.798 nan 8.230 nan 0.000 0.467 34 T N -1.602 112.936 114.554 -0.027 0.000 2.886 34 T HA 0.219 4.569 4.350 -0.001 0.000 0.330 34 T C -0.407 174.209 174.700 -0.141 0.000 1.488 34 T CA -0.658 61.406 62.100 -0.061 0.000 1.054 34 T CB 1.496 70.368 68.868 0.008 0.000 1.348 34 T HN -0.012 nan 8.240 nan 0.000 0.489 35 K N 1.236 121.476 120.400 -0.266 0.000 2.404 35 K HA 0.179 4.499 4.320 -0.001 0.000 0.194 35 K C 0.893 177.418 176.600 -0.125 0.000 1.023 35 K CA -0.112 55.880 56.287 -0.493 0.000 1.094 35 K CB 0.342 32.446 32.500 -0.660 0.000 0.841 35 K HN 0.427 nan 8.250 nan 0.000 0.523 36 S N 1.995 117.689 115.700 -0.010 0.000 2.564 36 S HA 0.109 4.579 4.470 -0.001 0.000 0.278 36 S C -1.756 172.960 174.600 0.193 0.000 1.333 36 S CA -1.377 56.868 58.200 0.075 0.000 1.048 36 S CB 0.752 63.983 63.200 0.053 0.000 0.900 36 S HN -0.034 nan 8.310 nan 0.000 0.505 37 P HA 0.093 nan 4.420 nan 0.000 0.241 37 P C 0.006 177.489 177.300 0.305 0.000 1.191 37 P CA 0.206 63.426 63.100 0.200 0.000 0.771 37 P CB 0.018 31.785 31.700 0.111 0.000 0.929 38 S N 0.492 116.322 115.700 0.217 0.000 2.465 38 S HA 0.186 4.656 4.470 -0.001 0.000 0.279 38 S C 1.031 175.622 174.600 -0.016 0.000 1.201 38 S CA -0.673 57.599 58.200 0.121 0.000 1.053 38 S CB 0.142 63.370 63.200 0.046 0.000 0.953 38 S HN -0.130 nan 8.310 nan 0.000 0.488 39 L N 6.059 127.211 121.223 -0.117 0.000 2.265 39 L HA 0.004 4.344 4.340 -0.001 0.000 0.215 39 L C 1.816 178.517 176.870 -0.283 0.000 1.117 39 L CA 1.705 56.269 54.840 -0.460 0.000 0.782 39 L CB -0.570 41.327 42.059 -0.269 0.000 0.914 39 L HN 0.710 nan 8.230 nan 0.000 0.441 40 N N -0.070 118.549 118.700 -0.135 0.000 2.171 40 N HA -0.096 4.643 4.740 -0.001 0.000 0.184 40 N C 1.820 177.278 175.510 -0.087 0.000 1.021 40 N CA 1.319 54.315 53.050 -0.091 0.000 0.854 40 N CB -0.172 38.288 38.487 -0.046 0.000 0.994 40 N HN 0.499 nan 8.380 nan 0.000 0.426 41 A N 1.597 124.372 122.820 -0.074 0.000 1.902 41 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 41 A C 2.447 179.985 177.584 -0.076 0.000 1.181 41 A CA 1.848 53.854 52.037 -0.051 0.000 0.623 41 A CB -0.786 18.204 19.000 -0.016 0.000 0.818 41 A HN 0.317 nan 8.150 nan 0.000 0.443 42 A N -0.408 122.319 122.820 -0.155 0.000 1.883 42 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 42 A C 2.149 179.652 177.584 -0.135 0.000 1.186 42 A CA 2.081 54.006 52.037 -0.186 0.000 0.624 42 A CB -0.502 18.187 19.000 -0.520 0.000 0.822 42 A HN 0.527 nan 8.150 nan 0.000 0.444 43 K N -0.472 119.835 120.400 -0.155 0.000 2.057 43 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 43 K C 2.478 179.045 176.600 -0.055 0.000 1.049 43 K CA 1.477 57.706 56.287 -0.095 0.000 0.931 43 K CB -0.169 32.277 32.500 -0.090 0.000 0.714 43 K HN 0.540 nan 8.250 nan 0.000 0.440 44 S N 0.656 116.325 115.700 -0.052 0.000 2.383 44 S HA -0.122 4.347 4.470 -0.001 0.000 0.227 44 S C 1.688 176.277 174.600 -0.018 0.000 1.026 44 S CA 1.049 59.231 58.200 -0.030 0.000 0.981 44 S CB -0.120 63.064 63.200 -0.027 0.000 0.818 44 S HN 0.228 nan 8.310 nan 0.000 0.472 45 E N 0.880 121.070 120.200 -0.017 0.000 2.106 45 E HA -0.071 4.279 4.350 -0.001 0.000 0.192 45 E C 2.070 178.682 176.600 0.020 0.000 0.984 45 E CA 0.893 57.296 56.400 0.005 0.000 0.806 45 E CB -0.542 29.165 29.700 0.012 0.000 0.750 45 E HN 0.547 nan 8.360 nan 0.000 0.458 46 L N 1.673 122.903 121.223 0.011 0.000 2.093 46 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 46 L C 1.449 178.319 176.870 -0.000 0.000 1.085 46 L CA 1.820 56.668 54.840 0.015 0.000 0.755 46 L CB -0.279 41.785 42.059 0.009 0.000 0.904 46 L HN -0.135 nan 8.230 nan 0.000 0.435 47 D N -0.372 120.024 120.400 -0.006 0.000 2.144 47 D HA -0.188 4.451 4.640 -0.001 0.000 0.200 47 D C 2.124 178.421 176.300 -0.006 0.000 0.978 47 D CA 1.220 55.215 54.000 -0.008 0.000 0.833 47 D CB 0.023 40.817 40.800 -0.010 0.000 0.961 47 D HN 0.395 nan 8.370 nan 0.000 0.470 48 K N 0.551 120.950 120.400 -0.002 0.000 2.057 48 K HA -0.045 4.275 4.320 -0.001 0.000 0.206 48 K C 1.935 178.535 176.600 0.001 0.000 1.050 48 K CA 1.271 57.558 56.287 0.001 0.000 0.935 48 K CB -0.033 32.469 32.500 0.004 0.000 0.715 48 K HN 0.016 nan 8.250 nan 0.000 0.439 49 A N 0.974 123.795 122.820 0.002 0.000 1.930 49 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 49 A C 2.006 179.571 177.584 -0.031 0.000 1.175 49 A CA 1.200 53.228 52.037 -0.014 0.000 0.627 49 A CB -0.343 18.640 19.000 -0.028 0.000 0.815 49 A HN 0.315 nan 8.150 nan 0.000 0.443 50 I N -1.534 119.020 120.570 -0.026 0.000 2.703 50 I HA 0.095 4.264 4.170 -0.001 0.000 0.259 50 I C 1.658 177.768 176.117 -0.012 0.000 1.151 50 I CA 1.465 62.752 61.300 -0.021 0.000 1.470 50 I CB -1.257 36.733 38.000 -0.016 0.000 1.112 50 I HN 0.521 nan 8.210 nan 0.000 0.437 51 G N 3.151 111.945 108.800 -0.009 0.000 2.248 51 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.252 51 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.252 51 G C 0.212 175.109 174.900 -0.005 0.000 1.085 51 G CA 0.389 45.485 45.100 -0.006 0.000 0.845 51 G HN 0.646 nan 8.290 nan 0.000 0.494 52 R N -2.244 118.253 120.500 -0.006 0.000 2.774 52 R HA 0.390 4.729 4.340 -0.001 0.000 0.279 52 R C -0.906 175.391 176.300 -0.005 0.000 1.022 52 R CA -0.821 55.276 56.100 -0.005 0.000 0.855 52 R CB 0.133 30.430 30.300 -0.003 0.000 1.279 52 R HN 0.077 nan 8.270 nan 0.000 0.485 53 N N 0.487 119.185 118.700 -0.005 0.000 2.421 53 N HA 0.019 4.759 4.740 -0.001 0.000 0.260 53 N C 0.805 176.312 175.510 -0.005 0.000 1.173 53 N CA 0.247 53.294 53.050 -0.006 0.000 0.960 53 N CB 1.023 39.506 38.487 -0.005 0.000 1.273 53 N HN 0.662 nan 8.380 nan 0.000 0.497 54 T N 0.682 115.233 114.554 -0.005 0.000 2.978 54 T HA -0.060 4.290 4.350 -0.001 0.000 0.262 54 T C 1.028 175.727 174.700 -0.001 0.000 1.063 54 T CA 0.741 62.839 62.100 -0.002 0.000 1.140 54 T CB -0.175 68.693 68.868 -0.000 0.000 0.886 54 T HN 0.675 nan 8.240 nan 0.000 0.470 55 N N 0.514 119.210 118.700 -0.006 0.000 2.882 55 N HA -0.145 4.595 4.740 -0.001 0.000 0.249 55 N C 0.951 176.459 175.510 -0.004 0.000 1.079 55 N CA 1.569 54.615 53.050 -0.006 0.000 0.800 55 N CB -1.664 36.823 38.487 -0.001 0.000 1.124 55 N HN 1.288 nan 8.380 nan 0.000 0.557 56 G N -2.366 106.431 108.800 -0.006 0.000 2.148 56 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.254 56 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.254 56 G C -0.106 174.808 174.900 0.024 0.000 0.981 56 G CA 0.456 45.556 45.100 -0.001 0.000 0.670 56 G HN 1.090 nan 8.290 nan 0.000 0.528 57 V N 1.655 121.582 119.914 0.022 0.000 2.638 57 V HA 0.759 4.878 4.120 -0.001 0.000 0.306 57 V C 0.487 176.597 176.094 0.026 0.000 1.052 57 V CA -0.428 61.890 62.300 0.031 0.000 0.885 57 V CB 1.889 33.727 31.823 0.024 0.000 0.999 57 V HN 0.682 nan 8.190 nan 0.000 0.424 58 I N 1.278 121.868 120.570 0.033 0.000 3.264 58 I HA 0.920 5.089 4.170 -0.001 0.000 0.309 58 I C 0.220 176.352 176.117 0.025 0.000 1.099 58 I CA -0.612 60.704 61.300 0.026 0.000 0.989 58 I CB 2.489 40.505 38.000 0.027 0.000 1.250 58 I HN 0.651 nan 8.210 nan 0.000 0.478 59 T N -1.215 113.351 114.554 0.020 0.000 2.936 59 T HA 0.347 4.696 4.350 -0.001 0.000 0.282 59 T C 0.728 175.441 174.700 0.022 0.000 1.003 59 T CA -0.506 61.605 62.100 0.018 0.000 1.005 59 T CB 1.944 70.819 68.868 0.012 0.000 1.097 59 T HN 0.875 nan 8.240 nan 0.000 0.532 60 K N 0.409 120.820 120.400 0.018 0.000 2.020 60 K HA -0.191 4.129 4.320 -0.001 0.000 0.212 60 K C 1.703 178.320 176.600 0.029 0.000 1.050 60 K CA 2.309 58.609 56.287 0.021 0.000 0.929 60 K CB -0.436 32.072 32.500 0.013 0.000 0.714 60 K HN 0.666 nan 8.250 nan 0.000 0.443 61 D N 0.464 120.877 120.400 0.022 0.000 2.133 61 D HA -0.189 4.451 4.640 -0.001 0.000 0.195 61 D C 1.794 178.113 176.300 0.032 0.000 0.997 61 D CA 1.460 55.475 54.000 0.024 0.000 0.840 61 D CB -0.146 40.662 40.800 0.013 0.000 0.947 61 D HN 0.464 nan 8.370 nan 0.000 0.452 62 E N 0.794 121.009 120.200 0.026 0.000 2.077 62 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 62 E C 2.190 178.813 176.600 0.037 0.000 0.989 62 E CA 0.920 57.333 56.400 0.022 0.000 0.800 62 E CB -0.063 29.644 29.700 0.012 0.000 0.746 62 E HN 0.197 nan 8.360 nan 0.000 0.452 63 A N 1.263 124.113 122.820 0.050 0.000 1.933 63 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 63 A C 1.907 179.574 177.584 0.137 0.000 1.175 63 A CA 1.507 53.589 52.037 0.075 0.000 0.628 63 A CB -0.346 18.690 19.000 0.061 0.000 0.814 63 A HN 0.149 nan 8.150 nan 0.000 0.444 64 E N -0.728 119.553 120.200 0.135 0.000 2.152 64 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 64 E C 2.047 178.767 176.600 0.199 0.000 0.983 64 E CA 1.178 57.705 56.400 0.212 0.000 0.818 64 E CB -0.042 29.741 29.700 0.139 0.000 0.758 64 E HN 0.669 nan 8.360 nan 0.000 0.467 65 K N 0.797 121.266 120.400 0.115 0.000 2.097 65 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 65 K C 1.970 178.632 176.600 0.103 0.000 1.050 65 K CA 0.759 57.097 56.287 0.084 0.000 0.938 65 K CB 0.050 32.574 32.500 0.040 0.000 0.718 65 K HN 0.076 nan 8.250 nan 0.000 0.442 66 L N 0.220 121.500 121.223 0.094 0.000 2.046 66 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 66 L C 2.411 179.430 176.870 0.249 0.000 1.077 66 L CA 0.919 55.793 54.840 0.056 0.000 0.747 66 L CB -0.539 41.451 42.059 -0.114 0.000 0.896 66 L HN 0.208 nan 8.230 nan 0.000 0.432 67 F N 1.623 121.668 119.950 0.159 0.000 2.126 67 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 67 F C 2.424 178.410 175.800 0.311 0.000 1.096 67 F CA 1.514 59.677 58.000 0.271 0.000 1.255 67 F CB -0.534 38.616 39.000 0.251 0.000 0.997 67 F HN 0.119 nan 8.300 nan 0.000 0.479 68 N N 0.519 119.343 118.700 0.207 0.000 2.084 68 N HA -0.195 4.545 4.740 -0.001 0.000 0.190 68 N C 1.857 177.435 175.510 0.114 0.000 1.030 68 N CA 1.695 54.830 53.050 0.142 0.000 0.849 68 N CB -0.593 37.944 38.487 0.084 0.000 1.012 68 N HN 0.526 nan 8.380 nan 0.000 0.423 69 Q N 0.247 120.115 119.800 0.113 0.000 2.124 69 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 69 Q C 0.976 177.035 176.000 0.098 0.000 0.977 69 Q CA 1.148 57.003 55.803 0.087 0.000 0.850 69 Q CB -0.039 28.742 28.738 0.072 0.000 0.901 69 Q HN 0.342 nan 8.270 nan 0.000 0.429 70 D N -0.124 120.374 120.400 0.163 0.000 2.149 70 D HA -0.086 4.554 4.640 -0.001 0.000 0.201 70 D C 1.932 178.334 176.300 0.171 0.000 0.972 70 D CA 0.678 54.782 54.000 0.174 0.000 0.835 70 D CB -0.002 40.967 40.800 0.280 0.000 0.966 70 D HN 0.023 nan 8.370 nan 0.000 0.476 71 V N 0.893 120.869 119.914 0.104 0.000 2.379 71 V HA -0.194 3.926 4.120 -0.001 0.000 0.245 71 V C 2.070 178.142 176.094 -0.036 0.000 1.044 71 V CA 1.586 63.851 62.300 -0.058 0.000 1.036 71 V CB -0.357 31.136 31.823 -0.550 0.000 0.664 71 V HN 0.080 nan 8.190 nan 0.000 0.453 72 D N 0.481 120.882 120.400 0.002 0.000 2.104 72 D HA -0.162 4.478 4.640 -0.001 0.000 0.194 72 D C 2.175 178.473 176.300 -0.003 0.000 0.994 72 D CA 1.717 55.722 54.000 0.009 0.000 0.830 72 D CB -0.201 40.619 40.800 0.034 0.000 0.959 72 D HN 0.343 nan 8.370 nan 0.000 0.452 73 A N 0.621 123.446 122.820 0.008 0.000 1.917 73 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 73 A C 2.388 179.956 177.584 -0.026 0.000 1.182 73 A CA 2.707 54.738 52.037 -0.010 0.000 0.633 73 A CB -1.133 17.863 19.000 -0.008 0.000 0.819 73 A HN 0.328 nan 8.150 nan 0.000 0.448 74 A N -0.550 122.265 122.820 -0.008 0.000 1.865 74 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 74 A C 2.250 179.803 177.584 -0.051 0.000 1.191 74 A CA 2.035 54.068 52.037 -0.007 0.000 0.623 74 A CB -1.173 17.878 19.000 0.084 0.000 0.826 74 A HN 0.488 nan 8.150 nan 0.000 0.444 75 V N 0.374 120.249 119.914 -0.065 0.000 2.287 75 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 75 V C 2.731 178.727 176.094 -0.163 0.000 1.053 75 V CA 2.171 64.389 62.300 -0.136 0.000 1.027 75 V CB -0.887 30.874 31.823 -0.102 0.000 0.646 75 V HN 0.461 nan 8.190 nan 0.000 0.447 76 R N 0.400 120.841 120.500 -0.098 0.000 2.105 76 R HA -0.110 4.230 4.340 -0.001 0.000 0.239 76 R C 2.432 178.678 176.300 -0.090 0.000 1.135 76 R CA 1.541 57.590 56.100 -0.085 0.000 0.967 76 R CB -1.248 29.022 30.300 -0.050 0.000 0.861 76 R HN 0.599 nan 8.270 nan 0.000 0.442 77 G N 0.968 109.718 108.800 -0.084 0.000 2.402 77 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.216 77 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.216 77 G C 1.640 176.484 174.900 -0.094 0.000 1.162 77 G CA 0.315 45.370 45.100 -0.076 0.000 0.777 77 G HN 0.197 nan 8.290 nan 0.000 0.539 78 I N 0.562 121.053 120.570 -0.131 0.000 2.163 78 I HA -0.180 3.990 4.170 -0.001 0.000 0.243 78 I C 2.671 178.682 176.117 -0.176 0.000 1.085 78 I CA 0.931 62.133 61.300 -0.164 0.000 1.347 78 I CB -0.167 37.660 38.000 -0.290 0.000 1.044 78 I HN 0.127 nan 8.210 nan 0.000 0.408 79 L N -0.140 120.953 121.223 -0.216 0.000 2.141 79 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 79 L C 2.625 179.447 176.870 -0.081 0.000 1.094 79 L CA 1.066 55.813 54.840 -0.155 0.000 0.763 79 L CB -0.622 41.346 42.059 -0.150 0.000 0.908 79 L HN 0.209 nan 8.230 nan 0.000 0.437 80 R N -0.326 120.130 120.500 -0.073 0.000 2.153 80 R HA 0.002 4.341 4.340 -0.001 0.000 0.218 80 R C 0.933 177.211 176.300 -0.037 0.000 1.072 80 R CA 0.022 56.094 56.100 -0.046 0.000 0.990 80 R CB -0.382 29.892 30.300 -0.043 0.000 0.889 80 R HN 0.320 nan 8.270 nan 0.000 0.452 81 N N 1.307 119.981 118.700 -0.043 0.000 2.452 81 N HA -0.017 4.723 4.740 -0.001 0.000 0.266 81 N C 0.605 176.106 175.510 -0.015 0.000 1.209 81 N CA 0.170 53.203 53.050 -0.029 0.000 0.929 81 N CB 1.432 39.899 38.487 -0.034 0.000 1.063 81 N HN 0.102 nan 8.380 nan 0.000 0.472 82 A N 5.211 128.026 122.820 -0.009 0.000 1.972 82 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 82 A C 1.921 179.509 177.584 0.007 0.000 1.169 82 A CA 1.246 53.282 52.037 -0.000 0.000 0.635 82 A CB -0.026 18.974 19.000 -0.000 0.000 0.810 82 A HN 0.769 nan 8.150 nan 0.000 0.446 83 K N -0.583 119.820 120.400 0.005 0.000 2.186 83 K HA 0.168 4.488 4.320 -0.001 0.000 0.202 83 K C 1.717 178.330 176.600 0.021 0.000 1.052 83 K CA 0.748 57.043 56.287 0.013 0.000 0.965 83 K CB -0.171 32.336 32.500 0.012 0.000 0.746 83 K HN 0.458 nan 8.250 nan 0.000 0.457 84 L N 1.021 122.254 121.223 0.015 0.000 2.102 84 L HA -0.041 4.298 4.340 -0.001 0.000 0.202 84 L C 2.539 179.449 176.870 0.067 0.000 1.076 84 L CA 0.839 55.698 54.840 0.032 0.000 0.761 84 L CB -0.465 41.596 42.059 0.004 0.000 0.921 84 L HN 0.068 nan 8.230 nan 0.000 0.444 85 K N 0.269 120.691 120.400 0.037 0.000 2.107 85 K HA -0.227 4.093 4.320 -0.001 0.000 0.211 85 K C -0.479 176.191 176.600 0.116 0.000 1.049 85 K CA 2.119 58.440 56.287 0.057 0.000 0.927 85 K CB -0.862 31.652 32.500 0.023 0.000 0.714 85 K HN 0.233 nan 8.250 nan 0.000 0.452 86 P HA -0.074 nan 4.420 nan 0.000 0.218 86 P C 1.526 178.887 177.300 0.102 0.000 1.152 86 P CA 0.845 63.994 63.100 0.081 0.000 0.826 86 P CB 0.033 31.763 31.700 0.050 0.000 0.790 87 V N -0.944 119.037 119.914 0.112 0.000 2.343 87 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 87 V C 2.440 178.629 176.094 0.159 0.000 1.051 87 V CA 1.710 64.082 62.300 0.121 0.000 1.036 87 V CB -1.468 30.422 31.823 0.112 0.000 0.654 87 V HN -0.003 nan 8.190 nan 0.000 0.451 88 Y N 1.410 121.749 120.300 0.065 0.000 2.128 88 Y HA -0.285 4.264 4.550 -0.002 0.000 0.284 88 Y C 2.436 178.372 175.900 0.059 0.000 1.154 88 Y CA 2.201 60.340 58.100 0.065 0.000 1.149 88 Y CB -0.295 38.191 38.460 0.044 0.000 0.976 88 Y HN 0.303 nan 8.280 nan 0.000 0.505 89 D N -0.821 119.701 120.400 0.203 0.000 2.144 89 D HA -0.171 4.468 4.640 -0.001 0.000 0.199 89 D C 2.388 178.713 176.300 0.042 0.000 0.984 89 D CA 1.702 55.772 54.000 0.117 0.000 0.834 89 D CB -0.506 40.367 40.800 0.122 0.000 0.955 89 D HN 0.480 nan 8.370 nan 0.000 0.465 90 S N -0.554 115.178 115.700 0.054 0.000 2.515 90 S HA -0.004 4.466 4.470 -0.001 0.000 0.231 90 S C 0.989 175.624 174.600 0.058 0.000 0.987 90 S CA -0.004 58.227 58.200 0.052 0.000 0.936 90 S CB -0.216 63.021 63.200 0.062 0.000 0.766 90 S HN 0.083 nan 8.310 nan 0.000 0.528 91 L N 2.690 123.920 121.223 0.012 0.000 2.387 91 L HA 0.430 4.770 4.340 -0.001 0.000 0.266 91 L C 0.604 177.429 176.870 -0.074 0.000 1.059 91 L CA -1.062 53.789 54.840 0.018 0.000 0.801 91 L CB 0.556 42.620 42.059 0.009 0.000 1.223 91 L HN 0.297 nan 8.230 nan 0.000 0.456 92 D N 0.847 121.206 120.400 -0.069 0.000 2.384 92 D HA 0.073 4.713 4.640 -0.001 0.000 0.244 92 D C 0.797 176.997 176.300 -0.166 0.000 1.251 92 D CA -0.073 53.864 54.000 -0.106 0.000 0.961 92 D CB 1.296 42.030 40.800 -0.110 0.000 1.116 92 D HN 0.574 nan 8.370 nan 0.000 0.484 93 A N 0.443 123.182 122.820 -0.135 0.000 1.933 93 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 93 A C 2.367 179.849 177.584 -0.171 0.000 1.175 93 A CA 1.366 53.331 52.037 -0.121 0.000 0.628 93 A CB -0.805 18.172 19.000 -0.037 0.000 0.814 93 A HN 0.429 nan 8.150 nan 0.000 0.444 94 V N -0.042 119.704 119.914 -0.279 0.000 2.283 94 V HA -0.227 3.892 4.120 -0.001 0.000 0.243 94 V C 2.569 178.348 176.094 -0.524 0.000 1.039 94 V CA 2.057 64.031 62.300 -0.543 0.000 1.016 94 V CB -0.822 30.520 31.823 -0.802 0.000 0.650 94 V HN 0.515 nan 8.190 nan 0.000 0.449 95 R N -0.135 120.107 120.500 -0.431 0.000 2.127 95 R HA -0.158 4.182 4.340 -0.001 0.000 0.238 95 R C 2.489 178.624 176.300 -0.275 0.000 1.134 95 R CA 1.405 57.282 56.100 -0.373 0.000 0.975 95 R CB -0.381 29.762 30.300 -0.261 0.000 0.865 95 R HN 0.495 nan 8.270 nan 0.000 0.447 96 R N 0.308 120.656 120.500 -0.253 0.000 2.096 96 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 96 R C 2.362 178.606 176.300 -0.093 0.000 1.127 96 R CA 1.340 57.292 56.100 -0.246 0.000 0.968 96 R CB -0.382 29.631 30.300 -0.478 0.000 0.861 96 R HN 0.212 nan 8.270 nan 0.000 0.440 97 A N 1.283 124.022 122.820 -0.134 0.000 1.908 97 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 97 A C 2.362 179.866 177.584 -0.134 0.000 1.181 97 A CA 1.828 53.828 52.037 -0.060 0.000 0.627 97 A CB -0.642 18.399 19.000 0.069 0.000 0.818 97 A HN 0.414 nan 8.150 nan 0.000 0.445 98 A N -0.934 121.681 122.820 -0.343 0.000 1.969 98 A HA 0.045 4.365 4.320 -0.001 0.000 0.218 98 A C 2.103 179.474 177.584 -0.354 0.000 1.169 98 A CA 1.604 53.315 52.037 -0.544 0.000 0.635 98 A CB -0.465 17.772 19.000 -1.272 0.000 0.810 98 A HN 0.640 nan 8.150 nan 0.000 0.445 99 L N -0.284 120.884 121.223 -0.092 0.000 2.109 99 L HA 0.030 4.370 4.340 -0.001 0.000 0.207 99 L C 2.126 179.086 176.870 0.150 0.000 1.086 99 L CA 1.418 56.421 54.840 0.272 0.000 0.760 99 L CB -0.331 41.952 42.059 0.373 0.000 0.910 99 L HN 0.401 nan 8.230 nan 0.000 0.437 100 I N -0.212 120.428 120.570 0.116 0.000 2.286 100 I HA -0.294 3.876 4.170 -0.001 0.000 0.248 100 I C 2.381 178.545 176.117 0.078 0.000 1.115 100 I CA 1.246 62.599 61.300 0.089 0.000 1.392 100 I CB -0.596 37.441 38.000 0.062 0.000 1.065 100 I HN 0.442 nan 8.210 nan 0.000 0.418 101 N N 1.591 120.315 118.700 0.041 0.000 2.043 101 N HA -0.212 4.528 4.740 -0.001 0.000 0.193 101 N C 1.944 177.537 175.510 0.138 0.000 1.037 101 N CA 2.084 55.173 53.050 0.065 0.000 0.851 101 N CB -0.072 38.449 38.487 0.056 0.000 1.027 101 N HN 0.348 nan 8.380 nan 0.000 0.422 102 A N 0.730 123.604 122.820 0.090 0.000 1.940 102 A HA -0.095 4.225 4.320 -0.001 0.000 0.219 102 A C 2.639 180.172 177.584 -0.086 0.000 1.176 102 A CA 1.637 53.648 52.037 -0.043 0.000 0.631 102 A CB -0.829 18.082 19.000 -0.148 0.000 0.814 102 A HN 0.216 nan 8.150 nan 0.000 0.446 103 V N -1.512 118.394 119.914 -0.013 0.000 2.307 103 V HA -0.209 3.911 4.120 -0.001 0.000 0.245 103 V C 2.230 178.349 176.094 0.042 0.000 1.045 103 V CA 1.979 64.264 62.300 -0.024 0.000 1.024 103 V CB -0.895 30.926 31.823 -0.003 0.000 0.651 103 V HN 0.638 nan 8.190 nan 0.000 0.449 104 F N 0.701 120.633 119.950 -0.030 0.000 2.147 104 F HA -0.311 4.215 4.527 -0.001 0.000 0.301 104 F C 2.534 178.346 175.800 0.019 0.000 1.084 104 F CA 2.535 60.538 58.000 0.005 0.000 1.268 104 F CB -0.105 38.919 39.000 0.041 0.000 1.009 104 F HN 0.194 nan 8.300 nan 0.000 0.486 105 Q N -0.008 119.960 119.800 0.279 0.000 2.123 105 Q HA -0.103 4.237 4.340 -0.001 0.000 0.196 105 Q C 1.821 177.850 176.000 0.049 0.000 0.958 105 Q CA 1.533 57.459 55.803 0.206 0.000 0.841 105 Q CB -0.025 28.872 28.738 0.266 0.000 0.915 105 Q HN 0.610 nan 8.270 nan 0.000 0.455 106 M N -1.774 117.799 119.600 -0.046 0.000 2.333 106 M HA 0.442 4.922 4.480 -0.001 0.000 0.257 106 M C 0.502 176.745 176.300 -0.095 0.000 1.078 106 M CA 0.291 55.537 55.300 -0.090 0.000 1.005 106 M CB 1.216 33.707 32.600 -0.182 0.000 1.444 106 M HN 0.098 nan 8.290 nan 0.000 0.496 107 G N 2.695 111.438 108.800 -0.095 0.000 2.755 107 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.686 107 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.686 107 G C 0.136 174.976 174.900 -0.100 0.000 1.427 107 G CA 0.121 45.164 45.100 -0.093 0.000 0.873 107 G HN 0.735 nan 8.290 nan 0.000 0.580 108 E N -0.353 119.797 120.200 -0.083 0.000 2.072 108 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 108 E C 2.195 178.754 176.600 -0.068 0.000 0.985 108 E CA 1.980 58.334 56.400 -0.077 0.000 0.801 108 E CB -0.408 29.254 29.700 -0.063 0.000 0.750 108 E HN 0.569 nan 8.360 nan 0.000 0.452 109 T N 0.620 115.142 114.554 -0.053 0.000 2.720 109 T HA -0.106 4.243 4.350 -0.001 0.000 0.268 109 T C 1.837 176.522 174.700 -0.025 0.000 1.037 109 T CA 1.404 63.485 62.100 -0.031 0.000 1.144 109 T CB -0.735 68.120 68.868 -0.022 0.000 0.864 109 T HN 0.484 nan 8.240 nan 0.000 0.444 110 G N 1.147 109.919 108.800 -0.046 0.000 2.459 110 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 110 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 110 G C 1.690 176.510 174.900 -0.132 0.000 1.183 110 G CA 1.063 46.135 45.100 -0.047 0.000 0.776 110 G HN 0.455 nan 8.290 nan 0.000 0.552 111 V N 1.465 121.223 119.914 -0.259 0.000 2.453 111 V HA -0.009 4.110 4.120 -0.001 0.000 0.247 111 V C 3.264 179.247 176.094 -0.186 0.000 1.048 111 V CA 1.649 63.690 62.300 -0.432 0.000 1.049 111 V CB -0.699 30.891 31.823 -0.388 0.000 0.672 111 V HN 0.467 nan 8.190 nan 0.000 0.457 112 A N 0.755 123.529 122.820 -0.078 0.000 2.076 112 A HA -0.076 4.243 4.320 -0.001 0.000 0.220 112 A C 2.296 179.911 177.584 0.051 0.000 1.160 112 A CA 1.687 53.718 52.037 -0.011 0.000 0.653 112 A CB -0.882 18.111 19.000 -0.012 0.000 0.801 112 A HN 0.545 nan 8.150 nan 0.000 0.455 113 G N -1.614 107.249 108.800 0.106 0.000 2.511 113 G HA2 0.045 4.005 3.960 -0.001 0.000 0.217 113 G HA3 0.045 4.005 3.960 -0.001 0.000 0.217 113 G C 0.466 175.508 174.900 0.236 0.000 1.133 113 G CA 0.026 45.222 45.100 0.159 0.000 0.792 113 G HN 0.364 nan 8.290 nan 0.000 0.539 114 F N 2.891 122.821 119.950 -0.033 0.000 2.665 114 F HA 0.164 4.690 4.527 -0.002 0.000 0.360 114 F C 2.089 177.869 175.800 -0.034 0.000 1.168 114 F CA -0.508 57.472 58.000 -0.034 0.000 1.366 114 F CB -1.184 37.781 39.000 -0.059 0.000 1.592 114 F HN -0.050 nan 8.300 nan 0.000 0.610 115 T N -0.619 113.999 114.554 0.107 0.000 2.620 115 T HA -0.295 4.055 4.350 -0.001 0.000 0.267 115 T C 2.066 176.784 174.700 0.030 0.000 1.044 115 T CA 1.933 64.064 62.100 0.053 0.000 1.161 115 T CB -0.100 68.784 68.868 0.026 0.000 0.862 115 T HN 0.361 nan 8.240 nan 0.000 0.438 116 N N 1.085 119.790 118.700 0.008 0.000 2.084 116 N HA -0.051 4.688 4.740 -0.001 0.000 0.190 116 N C 2.233 177.741 175.510 -0.004 0.000 1.030 116 N CA 1.441 54.485 53.050 -0.010 0.000 0.849 116 N CB -0.522 37.947 38.487 -0.030 0.000 1.012 116 N HN 0.382 nan 8.380 nan 0.000 0.423 117 S N 1.574 117.285 115.700 0.018 0.000 2.383 117 S HA 0.027 4.497 4.470 -0.001 0.000 0.227 117 S C 2.203 176.797 174.600 -0.010 0.000 1.026 117 S CA 0.518 58.728 58.200 0.017 0.000 0.981 117 S CB -0.295 62.950 63.200 0.076 0.000 0.818 117 S HN 0.240 nan 8.310 nan 0.000 0.472 118 L N 1.201 122.435 121.223 0.017 0.000 2.046 118 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 118 L C 2.894 179.759 176.870 -0.008 0.000 1.077 118 L CA 1.423 56.264 54.840 0.001 0.000 0.747 118 L CB -0.470 41.604 42.059 0.025 0.000 0.896 118 L HN 0.309 nan 8.230 nan 0.000 0.432 119 R N 0.270 120.764 120.500 -0.011 0.000 2.073 119 R HA -0.177 4.163 4.340 -0.001 0.000 0.234 119 R C 2.312 178.579 176.300 -0.055 0.000 1.134 119 R CA 1.553 57.637 56.100 -0.026 0.000 0.952 119 R CB -0.160 30.127 30.300 -0.023 0.000 0.850 119 R HN 0.262 nan 8.270 nan 0.000 0.433 120 M N 0.535 120.099 119.600 -0.060 0.000 2.117 120 M HA -0.154 4.325 4.480 -0.001 0.000 0.262 120 M C 2.224 178.440 176.300 -0.141 0.000 1.065 120 M CA 1.501 56.743 55.300 -0.097 0.000 1.114 120 M CB -0.143 32.414 32.600 -0.071 0.000 1.361 120 M HN 0.174 nan 8.290 nan 0.000 0.408 121 L N -0.451 120.729 121.223 -0.072 0.000 2.012 121 L HA -0.282 4.057 4.340 -0.001 0.000 0.210 121 L C 2.643 179.477 176.870 -0.059 0.000 1.073 121 L CA 1.622 56.463 54.840 0.002 0.000 0.748 121 L CB -0.809 41.286 42.059 0.060 0.000 0.891 121 L HN 0.404 nan 8.230 nan 0.000 0.431 122 Q N -0.063 119.712 119.800 -0.041 0.000 2.096 122 Q HA -0.261 4.079 4.340 -0.001 0.000 0.204 122 Q C 2.115 178.043 176.000 -0.120 0.000 0.982 122 Q CA 1.599 57.379 55.803 -0.039 0.000 0.850 122 Q CB 0.032 28.761 28.738 -0.015 0.000 0.901 122 Q HN 0.545 nan 8.270 nan 0.000 0.422 123 Q N -0.173 119.524 119.800 -0.172 0.000 2.482 123 Q HA -0.026 4.313 4.340 -0.001 0.000 0.209 123 Q C -0.322 175.459 176.000 -0.365 0.000 0.961 123 Q CA 0.378 56.056 55.803 -0.208 0.000 0.945 123 Q CB 0.339 28.977 28.738 -0.166 0.000 1.012 123 Q HN 0.210 nan 8.270 nan 0.000 0.515 124 K N 0.129 120.156 120.400 -0.622 0.000 3.192 124 K HA -0.183 4.136 4.320 -0.001 0.000 0.278 124 K C -0.824 175.001 176.600 -1.291 0.000 1.164 124 K CA 0.490 55.995 56.287 -1.303 0.000 0.816 124 K CB -1.292 30.737 32.500 -0.784 0.000 1.256 124 K HN 0.258 nan 8.250 nan 0.000 0.497 125 R N 0.270 120.290 120.500 -0.799 0.000 3.171 125 R HA 0.117 4.457 4.340 -0.001 0.000 0.241 125 R C 0.760 176.908 176.300 -0.253 0.000 1.421 125 R CA -0.389 55.449 56.100 -0.436 0.000 1.444 125 R CB -0.178 29.986 30.300 -0.226 0.000 1.247 125 R HN 0.263 nan 8.270 nan 0.000 0.636 126 W N 0.975 122.283 121.300 0.013 0.000 2.332 126 W HA -0.191 4.469 4.660 0.001 0.000 0.321 126 W C 1.248 177.783 176.519 0.027 0.000 1.219 126 W CA 0.561 57.922 57.345 0.028 0.000 1.277 126 W CB -0.139 29.343 29.460 0.038 0.000 1.161 126 W HN 0.358 nan 8.180 nan 0.000 0.476 127 D N 0.363 120.898 120.400 0.226 0.000 2.144 127 D HA -0.165 4.474 4.640 -0.001 0.000 0.199 127 D C 1.778 178.126 176.300 0.079 0.000 0.984 127 D CA 1.662 55.740 54.000 0.131 0.000 0.834 127 D CB -0.661 40.190 40.800 0.086 0.000 0.955 127 D HN 0.366 nan 8.370 nan 0.000 0.465 128 E N 0.675 120.901 120.200 0.044 0.000 2.077 128 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 128 E C 2.079 178.689 176.600 0.017 0.000 0.989 128 E CA 1.074 57.480 56.400 0.010 0.000 0.800 128 E CB -0.094 29.592 29.700 -0.023 0.000 0.746 128 E HN 0.225 nan 8.360 nan 0.000 0.452 129 A N 1.431 124.275 122.820 0.039 0.000 1.968 129 A HA 0.032 4.351 4.320 -0.001 0.000 0.217 129 A C 2.356 179.982 177.584 0.071 0.000 1.169 129 A CA 1.295 53.356 52.037 0.040 0.000 0.638 129 A CB -0.435 18.595 19.000 0.049 0.000 0.812 129 A HN 0.272 nan 8.150 nan 0.000 0.446 130 A N -0.463 122.422 122.820 0.109 0.000 1.873 130 A HA 0.001 4.320 4.320 -0.001 0.000 0.215 130 A C 2.214 179.827 177.584 0.047 0.000 1.186 130 A CA 1.702 53.810 52.037 0.119 0.000 0.616 130 A CB -0.964 18.119 19.000 0.138 0.000 0.823 130 A HN 0.337 nan 8.150 nan 0.000 0.442 131 V N 1.276 121.199 119.914 0.014 0.000 2.287 131 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 131 V C 2.541 178.604 176.094 -0.051 0.000 1.053 131 V CA 2.262 64.538 62.300 -0.040 0.000 1.027 131 V CB -0.878 30.926 31.823 -0.031 0.000 0.646 131 V HN 0.750 nan 8.190 nan 0.000 0.447 132 N N -0.026 118.662 118.700 -0.019 0.000 2.223 132 N HA -0.122 4.618 4.740 -0.001 0.000 0.185 132 N C 1.813 177.322 175.510 -0.002 0.000 1.016 132 N CA 1.287 54.321 53.050 -0.028 0.000 0.863 132 N CB -0.074 38.398 38.487 -0.024 0.000 0.983 132 N HN 0.446 nan 8.380 nan 0.000 0.429 133 L N 0.597 121.868 121.223 0.079 0.000 2.275 133 L HA -0.042 4.298 4.340 -0.001 0.000 0.215 133 L C 2.416 179.414 176.870 0.212 0.000 1.119 133 L CA 0.720 55.710 54.840 0.249 0.000 0.790 133 L CB -0.234 42.071 42.059 0.410 0.000 0.919 133 L HN 0.153 nan 8.230 nan 0.000 0.443 134 A N -0.201 122.599 122.820 -0.034 0.000 2.014 134 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 134 A C 1.269 178.685 177.584 -0.280 0.000 1.163 134 A CA 0.703 52.521 52.037 -0.365 0.000 0.652 134 A CB -0.197 18.385 19.000 -0.697 0.000 0.808 134 A HN 0.273 nan 8.150 nan 0.000 0.449 135 K N 1.809 122.134 120.400 -0.124 0.000 2.307 135 K HA 0.269 4.589 4.320 -0.001 0.000 0.240 135 K C -0.576 176.006 176.600 -0.030 0.000 1.214 135 K CA 0.250 56.492 56.287 -0.075 0.000 1.149 135 K CB -0.131 32.322 32.500 -0.079 0.000 1.668 135 K HN 0.476 nan 8.250 nan 0.000 0.314 136 S N -0.874 114.871 115.700 0.074 0.000 2.570 136 S HA 0.275 4.744 4.470 -0.001 0.000 0.270 136 S C 0.599 175.329 174.600 0.216 0.000 1.149 136 S CA -1.215 57.056 58.200 0.118 0.000 0.837 136 S CB 1.896 65.230 63.200 0.222 0.000 1.124 136 S HN 0.537 nan 8.310 nan 0.000 0.465 137 R N -0.120 120.499 120.500 0.199 0.000 2.096 137 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 137 R C 1.782 178.258 176.300 0.294 0.000 1.127 137 R CA 1.856 58.078 56.100 0.203 0.000 0.968 137 R CB -0.510 29.890 30.300 0.166 0.000 0.861 137 R HN 0.783 nan 8.270 nan 0.000 0.440 138 W N 0.842 122.258 121.300 0.193 0.000 2.318 138 W HA -0.301 4.360 4.660 0.000 0.000 0.313 138 W C 1.844 178.478 176.519 0.191 0.000 1.221 138 W CA 1.842 59.316 57.345 0.216 0.000 1.266 138 W CB -0.892 28.770 29.460 0.336 0.000 1.150 138 W HN 0.211 nan 8.180 nan 0.000 0.496 139 Y N 1.496 121.782 120.300 -0.024 0.000 2.242 139 Y HA -0.183 4.367 4.550 -0.000 0.000 0.291 139 Y C 2.072 177.889 175.900 -0.140 0.000 1.137 139 Y CA 2.611 60.540 58.100 -0.286 0.000 1.181 139 Y CB -0.840 37.529 38.460 -0.152 0.000 0.989 139 Y HN 0.015 nan 8.280 nan 0.000 0.527 140 N N -0.740 117.994 118.700 0.058 0.000 2.270 140 N HA -0.148 4.592 4.740 -0.001 0.000 0.181 140 N C 1.663 177.134 175.510 -0.065 0.000 1.016 140 N CA 1.134 54.186 53.050 0.002 0.000 0.870 140 N CB -0.018 38.524 38.487 0.092 0.000 0.979 140 N HN 0.328 nan 8.380 nan 0.000 0.431 141 Q N -0.447 119.337 119.800 -0.028 0.000 2.123 141 Q HA 0.050 4.389 4.340 -0.001 0.000 0.196 141 Q C 0.521 176.477 176.000 -0.074 0.000 0.958 141 Q CA 1.126 56.917 55.803 -0.020 0.000 0.841 141 Q CB -0.071 28.696 28.738 0.049 0.000 0.915 141 Q HN 0.417 nan 8.270 nan 0.000 0.455 142 T N -1.700 112.773 114.554 -0.134 0.000 3.466 142 T HA 0.294 4.643 4.350 -0.001 0.000 0.297 142 T C -2.300 172.188 174.700 -0.354 0.000 1.640 142 T CA -1.628 60.370 62.100 -0.170 0.000 1.631 142 T CB 1.187 70.023 68.868 -0.053 0.000 0.928 142 T HN -0.109 nan 8.240 nan 0.000 0.688 143 P HA -0.132 nan 4.420 nan 0.000 0.216 143 P C 1.302 178.327 177.300 -0.457 0.000 1.153 143 P CA 1.246 63.944 63.100 -0.669 0.000 0.858 143 P CB 0.183 31.568 31.700 -0.525 0.000 0.789 144 N N -0.480 118.057 118.700 -0.271 0.000 2.216 144 N HA -0.113 4.627 4.740 -0.001 0.000 0.183 144 N C 2.007 177.423 175.510 -0.156 0.000 1.017 144 N CA 0.872 53.812 53.050 -0.184 0.000 0.861 144 N CB -0.592 37.818 38.487 -0.127 0.000 0.986 144 N HN 0.221 nan 8.380 nan 0.000 0.428 145 R N 1.132 121.552 120.500 -0.133 0.000 2.062 145 R HA 0.031 4.371 4.340 -0.001 0.000 0.231 145 R C 2.104 178.366 176.300 -0.062 0.000 1.136 145 R CA 1.466 57.539 56.100 -0.043 0.000 0.948 145 R CB -0.358 29.970 30.300 0.048 0.000 0.845 145 R HN 0.088 nan 8.270 nan 0.000 0.430 146 A N 1.248 123.897 122.820 -0.286 0.000 1.917 146 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 146 A C 2.113 179.580 177.584 -0.194 0.000 1.182 146 A CA 1.944 53.641 52.037 -0.566 0.000 0.633 146 A CB -0.548 17.697 19.000 -1.257 0.000 0.819 146 A HN 0.440 nan 8.150 nan 0.000 0.448 147 K N -0.754 119.563 120.400 -0.138 0.000 2.044 147 K HA -0.170 4.150 4.320 -0.001 0.000 0.210 147 K C 2.383 178.993 176.600 0.016 0.000 1.049 147 K CA 1.775 58.066 56.287 0.006 0.000 0.927 147 K CB -0.180 32.298 32.500 -0.036 0.000 0.713 147 K HN 0.452 nan 8.250 nan 0.000 0.443 148 R N -0.010 120.468 120.500 -0.036 0.000 2.081 148 R HA -0.107 4.233 4.340 -0.001 0.000 0.235 148 R C 2.274 178.651 176.300 0.127 0.000 1.131 148 R CA 1.411 57.473 56.100 -0.063 0.000 0.960 148 R CB -0.409 29.717 30.300 -0.289 0.000 0.856 148 R HN 0.049 nan 8.270 nan 0.000 0.436 149 V N 1.408 121.452 119.914 0.217 0.000 2.307 149 V HA -0.212 3.908 4.120 -0.001 0.000 0.245 149 V C 2.274 178.542 176.094 0.291 0.000 1.045 149 V CA 1.631 64.102 62.300 0.284 0.000 1.024 149 V CB -0.357 31.741 31.823 0.457 0.000 0.651 149 V HN 0.259 nan 8.190 nan 0.000 0.449 150 I N -0.002 120.793 120.570 0.374 0.000 2.286 150 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 150 I C 2.493 178.769 176.117 0.265 0.000 1.115 150 I CA 1.730 63.284 61.300 0.422 0.000 1.392 150 I CB -0.560 37.630 38.000 0.317 0.000 1.065 150 I HN 0.303 nan 8.210 nan 0.000 0.418 151 T N -0.099 114.547 114.554 0.155 0.000 2.867 151 T HA -0.137 4.213 4.350 -0.001 0.000 0.268 151 T C 1.878 176.601 174.700 0.039 0.000 1.057 151 T CA 1.838 63.990 62.100 0.087 0.000 1.136 151 T CB -0.248 68.649 68.868 0.048 0.000 0.874 151 T HN 0.382 nan 8.240 nan 0.000 0.466 152 T N 1.529 116.097 114.554 0.023 0.000 2.821 152 T HA -0.000 4.349 4.350 -0.001 0.000 0.267 152 T C 1.513 176.088 174.700 -0.208 0.000 1.046 152 T CA 0.860 62.880 62.100 -0.133 0.000 1.139 152 T CB -0.410 68.361 68.868 -0.161 0.000 0.871 152 T HN 0.274 nan 8.240 nan 0.000 0.454 153 F N 1.296 121.213 119.950 -0.056 0.000 2.186 153 F HA 0.109 4.636 4.527 -0.000 0.000 0.299 153 F C 2.568 178.267 175.800 -0.168 0.000 1.090 153 F CA 0.637 58.586 58.000 -0.086 0.000 1.307 153 F CB -0.330 38.726 39.000 0.093 0.000 1.019 153 F HN -0.028 nan 8.300 nan 0.000 0.489 154 R N -0.100 120.480 120.500 0.133 0.000 2.066 154 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 154 R C 2.252 178.478 176.300 -0.123 0.000 1.131 154 R CA 2.097 58.243 56.100 0.078 0.000 0.955 154 R CB -0.394 29.980 30.300 0.124 0.000 0.851 154 R HN 0.413 nan 8.270 nan 0.000 0.432 155 T N -4.431 110.028 114.554 -0.159 0.000 3.010 155 T HA 0.188 4.538 4.350 -0.001 0.000 0.252 155 T C 1.341 175.851 174.700 -0.317 0.000 1.047 155 T CA 0.712 62.695 62.100 -0.194 0.000 1.140 155 T CB 0.456 69.261 68.868 -0.105 0.000 0.885 155 T HN 0.398 nan 8.240 nan 0.000 0.464 156 G N 1.518 110.088 108.800 -0.383 0.000 2.132 156 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.234 156 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.234 156 G C 0.217 174.870 174.900 -0.412 0.000 0.989 156 G CA 0.615 45.448 45.100 -0.446 0.000 0.676 156 G HN 1.261 nan 8.290 nan 0.000 0.522 157 T N -4.328 110.005 114.554 -0.368 0.000 2.888 157 T HA 0.607 4.957 4.350 -0.001 0.000 0.288 157 T C 0.283 174.788 174.700 -0.324 0.000 1.063 157 T CA -0.472 61.436 62.100 -0.320 0.000 1.010 157 T CB 1.374 70.174 68.868 -0.113 0.000 1.214 157 T HN 0.347 nan 8.240 nan 0.000 0.533 158 W N 0.248 121.554 121.300 0.011 0.000 3.223 158 W HA 0.267 4.927 4.660 0.000 0.000 0.389 158 W C 0.821 177.418 176.519 0.130 0.000 1.118 158 W CA -0.585 56.806 57.345 0.078 0.000 1.902 158 W CB 0.047 29.526 29.460 0.031 0.000 1.094 158 W HN 0.708 nan 8.180 nan 0.000 0.666 159 D N 1.113 121.648 120.400 0.224 0.000 2.149 159 D HA -0.243 4.397 4.640 -0.001 0.000 0.194 159 D C 2.224 178.596 176.300 0.119 0.000 1.001 159 D CA 1.895 55.982 54.000 0.144 0.000 0.849 159 D CB -0.659 40.182 40.800 0.068 0.000 0.939 159 D HN 0.199 nan 8.370 nan 0.000 0.449 160 A N -0.583 122.301 122.820 0.107 0.000 2.121 160 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 160 A C 1.327 178.784 177.584 -0.212 0.000 1.154 160 A CA 0.832 52.827 52.037 -0.071 0.000 0.679 160 A CB -0.572 18.341 19.000 -0.145 0.000 0.795 160 A HN 0.284 nan 8.150 nan 0.000 0.458 161 Y N -0.238 120.133 120.300 0.118 0.000 2.458 161 Y HA 0.224 4.773 4.550 -0.001 0.000 0.256 161 Y C 0.762 176.694 175.900 0.053 0.000 1.159 161 Y CA 0.071 58.227 58.100 0.094 0.000 1.261 161 Y CB 0.318 38.858 38.460 0.133 0.000 1.119 161 Y HN 0.214 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.501 120.400 0.169 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.347 56.287 0.100 0.000 0.838 162 K CB 0.000 32.559 32.500 0.099 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543