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 1l82_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAFI DATA SEQUENCE NLVFQMGETG IAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTLRTGTWDA 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 0.000 175.889 176.300 -0.685 0.000 1.140 1 M CA 0.000 54.775 55.300 -0.876 0.000 0.988 1 M CB 0.000 31.498 32.600 -1.836 0.000 1.302 2 N N 2.811 121.210 118.700 -0.501 0.000 2.571 2 N HA 0.547 5.287 4.740 -0.001 0.000 0.273 2 N C 0.053 175.498 175.510 -0.108 0.000 1.340 2 N CA -0.962 52.000 53.050 -0.147 0.000 0.789 2 N CB 0.575 39.075 38.487 0.023 0.000 1.514 2 N HN 0.482 nan 8.380 nan 0.000 0.499 3 I N -0.191 120.395 120.570 0.027 0.000 2.286 3 I HA 0.003 4.173 4.170 -0.001 0.000 0.248 3 I C 1.059 177.057 176.117 -0.199 0.000 1.115 3 I CA 1.313 62.563 61.300 -0.083 0.000 1.392 3 I CB -0.523 37.385 38.000 -0.153 0.000 1.065 3 I HN 0.596 nan 8.210 nan 0.000 0.418 4 F N 0.914 120.820 119.950 -0.074 0.000 2.134 4 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 4 F C 2.503 178.358 175.800 0.092 0.000 1.097 4 F CA 1.796 59.791 58.000 -0.008 0.000 1.264 4 F CB -0.796 38.173 39.000 -0.050 0.000 1.001 4 F HN 0.111 nan 8.300 nan 0.000 0.479 5 E N -0.301 119.977 120.200 0.129 0.000 2.107 5 E HA -0.210 4.140 4.350 -0.001 0.000 0.191 5 E C 2.242 178.814 176.600 -0.047 0.000 0.982 5 E CA 0.937 57.351 56.400 0.023 0.000 0.809 5 E CB -0.225 29.421 29.700 -0.090 0.000 0.756 5 E HN 0.363 nan 8.360 nan 0.000 0.459 6 M N 0.630 120.128 119.600 -0.171 0.000 2.065 6 M HA -0.228 4.252 4.480 -0.001 0.000 0.259 6 M C 2.161 178.424 176.300 -0.061 0.000 1.071 6 M CA 1.645 56.773 55.300 -0.286 0.000 1.109 6 M CB -0.098 32.293 32.600 -0.348 0.000 1.313 6 M HN 0.161 nan 8.290 nan 0.000 0.408 7 L N -0.500 120.697 121.223 -0.044 0.000 2.093 7 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 7 L C 2.582 179.428 176.870 -0.041 0.000 1.085 7 L CA 1.203 56.011 54.840 -0.054 0.000 0.755 7 L CB -0.612 41.321 42.059 -0.210 0.000 0.904 7 L HN 0.348 nan 8.230 nan 0.000 0.435 8 R N 0.836 121.334 120.500 -0.002 0.000 2.120 8 R HA -0.143 4.196 4.340 -0.001 0.000 0.234 8 R C 1.959 178.241 176.300 -0.031 0.000 1.123 8 R CA 1.540 57.581 56.100 -0.099 0.000 0.975 8 R CB -0.466 29.822 30.300 -0.020 0.000 0.866 8 R HN 0.308 nan 8.270 nan 0.000 0.446 9 I N 0.266 120.863 120.570 0.045 0.000 2.286 9 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 9 I C 1.387 177.565 176.117 0.102 0.000 1.104 9 I CA 1.349 62.705 61.300 0.095 0.000 1.397 9 I CB -0.275 37.846 38.000 0.202 0.000 1.072 9 I HN 0.189 nan 8.210 nan 0.000 0.417 10 D N 0.472 120.958 120.400 0.143 0.000 2.183 10 D HA -0.123 4.517 4.640 -0.001 0.000 0.203 10 D C 1.998 178.353 176.300 0.090 0.000 0.969 10 D CA 1.084 55.168 54.000 0.141 0.000 0.842 10 D CB 0.024 40.948 40.800 0.207 0.000 0.957 10 D HN 0.342 nan 8.370 nan 0.000 0.484 11 E N -0.111 120.123 120.200 0.056 0.000 2.431 11 E HA 0.240 4.590 4.350 -0.001 0.000 0.200 11 E C 1.252 177.866 176.600 0.023 0.000 0.995 11 E CA 0.339 56.782 56.400 0.072 0.000 0.915 11 E CB 1.025 30.772 29.700 0.078 0.000 0.930 11 E HN 0.168 nan 8.360 nan 0.000 0.496 12 G N 1.803 110.586 108.800 -0.029 0.000 2.855 12 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.352 12 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.352 12 G C -0.908 173.940 174.900 -0.086 0.000 1.415 12 G CA -0.141 44.920 45.100 -0.065 0.000 0.871 12 G HN 0.170 nan 8.290 nan 0.000 0.543 13 L N 0.101 121.268 121.223 -0.094 0.000 2.381 13 L HA 0.898 5.238 4.340 -0.001 0.000 0.274 13 L C 0.021 176.841 176.870 -0.083 0.000 0.988 13 L CA -0.742 54.051 54.840 -0.078 0.000 0.824 13 L CB 1.580 43.596 42.059 -0.072 0.000 1.263 13 L HN 0.751 nan 8.230 nan 0.000 0.410 14 R N 6.129 126.603 120.500 -0.044 0.000 2.502 14 R HA 0.407 4.746 4.340 -0.001 0.000 0.298 14 R C -0.011 176.334 176.300 0.075 0.000 1.018 14 R CA -0.692 55.376 56.100 -0.054 0.000 0.899 14 R CB 1.603 31.727 30.300 -0.294 0.000 1.181 14 R HN 0.709 nan 8.270 nan 0.000 0.444 15 L N 1.249 122.501 121.223 0.049 0.000 2.610 15 L HA 0.080 4.420 4.340 -0.001 0.000 0.232 15 L C 0.452 177.376 176.870 0.091 0.000 1.149 15 L CA 0.815 55.694 54.840 0.065 0.000 0.872 15 L CB -0.393 41.688 42.059 0.035 0.000 0.992 15 L HN 0.378 nan 8.230 nan 0.000 0.447 16 K N 0.696 121.172 120.400 0.126 0.000 2.427 16 K HA 0.411 4.731 4.320 -0.001 0.000 0.252 16 K C -0.293 176.447 176.600 0.233 0.000 0.931 16 K CA -0.605 55.764 56.287 0.138 0.000 0.793 16 K CB 1.569 34.127 32.500 0.096 0.000 1.211 16 K HN -0.087 nan 8.250 nan 0.000 0.426 17 I N 5.569 126.256 120.570 0.194 0.000 3.076 17 I HA -0.113 4.057 4.170 -0.001 0.000 0.321 17 I C -0.060 176.248 176.117 0.319 0.000 1.216 17 I CA 0.730 62.160 61.300 0.216 0.000 1.460 17 I CB -0.580 37.512 38.000 0.152 0.000 1.313 17 I HN 0.643 nan 8.210 nan 0.000 0.546 18 Y N 4.103 124.500 120.300 0.161 0.000 2.715 18 Y HA 0.654 5.203 4.550 -0.001 0.000 0.331 18 Y C -0.963 174.968 175.900 0.052 0.000 1.197 18 Y CA -1.613 56.550 58.100 0.105 0.000 1.079 18 Y CB 0.998 39.492 38.460 0.058 0.000 1.298 18 Y HN 0.227 nan 8.280 nan 0.000 0.477 19 K N 2.417 122.880 120.400 0.106 0.000 2.213 19 K HA 0.147 4.467 4.320 -0.001 0.000 0.270 19 K C -0.762 175.833 176.600 -0.007 0.000 1.002 19 K CA -0.782 55.419 56.287 -0.143 0.000 0.868 19 K CB 1.026 33.396 32.500 -0.216 0.000 1.093 19 K HN 0.860 nan 8.250 nan 0.000 0.454 20 D N 1.622 121.937 120.400 -0.142 0.000 2.346 20 D HA -0.116 4.523 4.640 -0.001 0.000 0.236 20 D C 0.931 177.202 176.300 -0.048 0.000 1.259 20 D CA 0.496 54.477 54.000 -0.031 0.000 0.898 20 D CB 1.002 41.782 40.800 -0.033 0.000 1.178 20 D HN 0.567 nan 8.370 nan 0.000 0.457 21 T N -0.878 113.674 114.554 -0.004 0.000 3.051 21 T HA -0.104 4.245 4.350 -0.001 0.000 0.269 21 T C 0.962 175.587 174.700 -0.124 0.000 1.127 21 T CA 1.114 63.189 62.100 -0.041 0.000 1.107 21 T CB -0.123 68.741 68.868 -0.008 0.000 0.898 21 T HN 0.448 nan 8.240 nan 0.000 0.517 22 E N -0.480 119.579 120.200 -0.235 0.000 2.498 22 E HA 0.286 4.635 4.350 -0.001 0.000 0.203 22 E C 1.497 177.729 176.600 -0.613 0.000 1.013 22 E CA 0.562 56.738 56.400 -0.373 0.000 0.927 22 E CB 0.854 30.283 29.700 -0.453 0.000 1.012 22 E HN 0.604 nan 8.360 nan 0.000 0.482 23 G N 0.867 109.319 108.800 -0.579 0.000 2.296 23 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.188 23 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.188 23 G C -0.214 174.356 174.900 -0.551 0.000 1.000 23 G CA -0.522 44.246 45.100 -0.553 0.000 0.672 23 G HN 0.086 nan 8.290 nan 0.000 0.483 24 Y N 0.586 120.758 120.300 -0.213 0.000 2.307 24 Y HA 0.667 5.216 4.550 -0.001 0.000 0.324 24 Y C 0.724 176.414 175.900 -0.351 0.000 1.238 24 Y CA -1.810 56.144 58.100 -0.243 0.000 1.280 24 Y CB 0.237 38.625 38.460 -0.119 0.000 1.248 24 Y HN 0.147 nan 8.280 nan 0.000 0.508 25 Y N 1.024 121.378 120.300 0.091 0.000 2.544 25 Y HA 0.291 4.841 4.550 -0.001 0.000 0.330 25 Y C 0.646 176.454 175.900 -0.153 0.000 1.136 25 Y CA 0.449 58.515 58.100 -0.056 0.000 1.417 25 Y CB 0.263 38.707 38.460 -0.027 0.000 1.229 25 Y HN 0.518 nan 8.280 nan 0.000 0.532 26 T N 4.378 118.790 114.554 -0.236 0.000 2.841 26 T HA 0.714 5.064 4.350 -0.001 0.000 0.296 26 T C -1.081 173.388 174.700 -0.385 0.000 1.166 26 T CA -0.723 61.143 62.100 -0.391 0.000 1.007 26 T CB 2.041 70.461 68.868 -0.746 0.000 1.253 26 T HN 0.552 nan 8.240 nan 0.000 0.511 27 I N -1.009 119.530 120.570 -0.052 0.000 3.298 27 I HA 0.525 4.695 4.170 -0.001 0.000 0.315 27 I C 0.923 177.225 176.117 0.308 0.000 1.293 27 I CA 0.055 61.483 61.300 0.215 0.000 0.926 27 I CB 1.530 39.633 38.000 0.170 0.000 1.321 27 I HN 0.866 nan 8.210 nan 0.000 0.487 28 G N 2.777 111.729 108.800 0.253 0.000 2.685 28 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.329 28 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.329 28 G C -0.081 174.902 174.900 0.138 0.000 1.271 28 G CA 0.832 46.026 45.100 0.156 0.000 1.003 28 G HN 0.625 nan 8.290 nan 0.000 0.549 29 I N 2.276 122.887 120.570 0.068 0.000 2.395 29 I HA 0.508 4.677 4.170 -0.001 0.000 0.282 29 I C 1.242 177.483 176.117 0.206 0.000 1.107 29 I CA 0.942 62.211 61.300 -0.052 0.000 1.210 29 I CB 0.615 38.236 38.000 -0.632 0.000 1.456 29 I HN 1.602 nan 8.210 nan 0.000 0.504 30 G N 3.151 112.132 108.800 0.301 0.000 2.198 30 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.260 30 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.260 30 G C 0.123 175.211 174.900 0.313 0.000 1.025 30 G CA 0.011 45.342 45.100 0.386 0.000 0.769 30 G HN 0.715 nan 8.290 nan 0.000 0.507 31 H N -0.397 118.763 119.070 0.151 0.000 2.705 31 H HA 0.546 5.101 4.556 -0.001 0.000 0.291 31 H C 0.516 175.839 175.328 -0.009 0.000 1.085 31 H CA -0.937 55.139 56.048 0.048 0.000 1.357 31 H CB 0.672 30.479 29.762 0.075 0.000 1.419 31 H HN 0.346 nan 8.280 nan 0.000 0.462 32 L N 6.147 127.158 121.223 -0.352 0.000 2.477 32 L HA 0.081 4.421 4.340 -0.001 0.000 0.272 32 L C -0.249 176.391 176.870 -0.384 0.000 1.157 32 L CA 0.520 55.181 54.840 -0.297 0.000 0.889 32 L CB -0.037 41.880 42.059 -0.237 0.000 1.158 32 L HN 0.880 nan 8.230 nan 0.000 0.473 33 L N 3.135 124.265 121.223 -0.156 0.000 2.121 33 L HA 0.204 4.544 4.340 -0.001 0.000 0.200 33 L C 0.961 177.782 176.870 -0.081 0.000 1.077 33 L CA 0.905 55.700 54.840 -0.076 0.000 0.766 33 L CB -0.134 41.946 42.059 0.034 0.000 0.931 33 L HN 0.774 nan 8.230 nan 0.000 0.452 34 T N -1.989 112.544 114.554 -0.035 0.000 2.868 34 T HA 0.275 4.625 4.350 -0.001 0.000 0.306 34 T C -0.247 174.390 174.700 -0.104 0.000 1.224 34 T CA -0.640 61.426 62.100 -0.057 0.000 1.012 34 T CB 1.745 70.609 68.868 -0.008 0.000 1.221 34 T HN -0.004 nan 8.240 nan 0.000 0.499 35 K N 0.981 121.241 120.400 -0.234 0.000 2.358 35 K HA 0.218 4.538 4.320 -0.001 0.000 0.200 35 K C 0.818 177.377 176.600 -0.067 0.000 1.030 35 K CA -0.144 55.861 56.287 -0.470 0.000 1.097 35 K CB 0.636 32.727 32.500 -0.681 0.000 0.862 35 K HN 0.541 nan 8.250 nan 0.000 0.534 36 S N 1.519 117.232 115.700 0.020 0.000 2.617 36 S HA 0.213 4.683 4.470 -0.001 0.000 0.269 36 S C -2.010 172.708 174.600 0.197 0.000 1.292 36 S CA -1.168 57.080 58.200 0.079 0.000 1.010 36 S CB 0.870 64.089 63.200 0.032 0.000 0.944 36 S HN -0.116 nan 8.310 nan 0.000 0.536 37 P HA 0.175 nan 4.420 nan 0.000 0.255 37 P C -0.201 177.228 177.300 0.215 0.000 1.301 37 P CA 0.086 63.333 63.100 0.246 0.000 0.817 37 P CB -0.097 31.695 31.700 0.153 0.000 1.259 38 S N 0.562 116.317 115.700 0.091 0.000 2.422 38 S HA 0.218 4.688 4.470 -0.001 0.000 0.298 38 S C 1.032 175.475 174.600 -0.262 0.000 1.118 38 S CA -0.677 57.504 58.200 -0.031 0.000 1.083 38 S CB 0.249 63.426 63.200 -0.038 0.000 0.971 38 S HN -0.083 nan 8.310 nan 0.000 0.478 39 L N 6.019 127.034 121.223 -0.346 0.000 2.187 39 L HA -0.056 4.284 4.340 -0.001 0.000 0.213 39 L C 1.931 178.596 176.870 -0.343 0.000 1.100 39 L CA 1.800 56.274 54.840 -0.609 0.000 0.765 39 L CB -0.420 41.457 42.059 -0.303 0.000 0.904 39 L HN 0.672 nan 8.230 nan 0.000 0.437 40 N N -0.096 118.492 118.700 -0.188 0.000 2.171 40 N HA -0.088 4.652 4.740 -0.001 0.000 0.184 40 N C 1.834 177.273 175.510 -0.117 0.000 1.021 40 N CA 1.342 54.319 53.050 -0.122 0.000 0.854 40 N CB -0.229 38.215 38.487 -0.071 0.000 0.994 40 N HN 0.508 nan 8.380 nan 0.000 0.426 41 A N 0.957 123.706 122.820 -0.118 0.000 2.024 41 A HA -0.006 4.314 4.320 -0.001 0.000 0.220 41 A C 2.275 179.794 177.584 -0.108 0.000 1.164 41 A CA 1.811 53.794 52.037 -0.089 0.000 0.643 41 A CB -0.438 18.524 19.000 -0.064 0.000 0.806 41 A HN 0.337 nan 8.150 nan 0.000 0.451 42 A N -0.158 122.545 122.820 -0.195 0.000 1.975 42 A HA 0.007 4.327 4.320 -0.001 0.000 0.215 42 A C 2.008 179.517 177.584 -0.125 0.000 1.170 42 A CA 1.369 53.289 52.037 -0.196 0.000 0.656 42 A CB -0.229 18.527 19.000 -0.407 0.000 0.821 42 A HN 0.535 nan 8.150 nan 0.000 0.449 43 K N 0.028 120.353 120.400 -0.125 0.000 2.228 43 K HA -0.031 4.289 4.320 -0.001 0.000 0.202 43 K C 2.229 178.804 176.600 -0.041 0.000 1.051 43 K CA 1.119 57.367 56.287 -0.065 0.000 0.960 43 K CB -0.152 32.315 32.500 -0.056 0.000 0.743 43 K HN 0.411 nan 8.250 nan 0.000 0.458 44 S N 1.283 116.954 115.700 -0.049 0.000 2.356 44 S HA -0.168 4.302 4.470 -0.001 0.000 0.223 44 S C 1.915 176.504 174.600 -0.018 0.000 1.032 44 S CA 1.140 59.322 58.200 -0.031 0.000 1.005 44 S CB -0.099 63.081 63.200 -0.033 0.000 0.867 44 S HN 0.150 nan 8.310 nan 0.000 0.449 45 E N 1.357 121.544 120.200 -0.021 0.000 2.058 45 E HA -0.087 4.263 4.350 -0.001 0.000 0.194 45 E C 2.107 178.721 176.600 0.024 0.000 0.997 45 E CA 0.985 57.384 56.400 -0.001 0.000 0.801 45 E CB -0.807 28.889 29.700 -0.008 0.000 0.746 45 E HN 0.496 nan 8.360 nan 0.000 0.450 46 L N 1.279 122.516 121.223 0.023 0.000 2.012 46 L HA -0.263 4.077 4.340 -0.001 0.000 0.210 46 L C 2.196 179.080 176.870 0.023 0.000 1.073 46 L CA 2.434 57.297 54.840 0.039 0.000 0.748 46 L CB -0.685 41.392 42.059 0.029 0.000 0.891 46 L HN 0.180 nan 8.230 nan 0.000 0.431 47 D N -0.306 120.099 120.400 0.009 0.000 2.133 47 D HA -0.358 4.281 4.640 -0.001 0.000 0.192 47 D C 2.093 178.397 176.300 0.007 0.000 1.001 47 D CA 2.133 56.136 54.000 0.004 0.000 0.844 47 D CB -0.275 40.526 40.800 0.002 0.000 0.944 47 D HN 0.273 nan 8.370 nan 0.000 0.447 48 K N 0.158 120.563 120.400 0.008 0.000 2.062 48 K HA 0.006 4.326 4.320 -0.001 0.000 0.205 48 K C 2.201 178.811 176.600 0.016 0.000 1.051 48 K CA 1.081 57.373 56.287 0.010 0.000 0.941 48 K CB -0.270 32.235 32.500 0.008 0.000 0.719 48 K HN 0.217 nan 8.250 nan 0.000 0.440 49 A N 1.074 123.910 122.820 0.026 0.000 1.930 49 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 49 A C 1.953 179.539 177.584 0.003 0.000 1.175 49 A CA 1.065 53.118 52.037 0.027 0.000 0.627 49 A CB -0.311 18.723 19.000 0.056 0.000 0.815 49 A HN 0.293 nan 8.150 nan 0.000 0.443 50 I N -1.639 118.933 120.570 0.003 0.000 2.585 50 I HA 0.095 4.265 4.170 -0.001 0.000 0.254 50 I C 1.922 178.041 176.117 0.003 0.000 1.129 50 I CA 1.542 62.841 61.300 -0.000 0.000 1.455 50 I CB -1.414 36.588 38.000 0.004 0.000 1.111 50 I HN 0.534 nan 8.210 nan 0.000 0.433 51 G N 2.160 110.962 108.800 0.004 0.000 2.144 51 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.218 51 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.218 51 G C 0.427 175.329 174.900 0.004 0.000 0.988 51 G CA 0.313 45.416 45.100 0.004 0.000 0.659 51 G HN 0.569 nan 8.290 nan 0.000 0.522 52 R N -1.525 118.977 120.500 0.004 0.000 2.766 52 R HA 0.551 4.890 4.340 -0.001 0.000 0.270 52 R C -1.050 175.252 176.300 0.004 0.000 1.035 52 R CA -0.862 55.240 56.100 0.004 0.000 0.911 52 R CB 0.196 30.499 30.300 0.004 0.000 1.243 52 R HN 0.008 nan 8.270 nan 0.000 0.460 53 N N 0.866 119.568 118.700 0.003 0.000 2.421 53 N HA 0.035 4.774 4.740 -0.001 0.000 0.260 53 N C 0.597 176.109 175.510 0.004 0.000 1.173 53 N CA 0.323 53.374 53.050 0.002 0.000 0.960 53 N CB 1.196 39.684 38.487 0.001 0.000 1.273 53 N HN 0.632 nan 8.380 nan 0.000 0.497 54 T N 0.904 115.460 114.554 0.004 0.000 2.564 54 T HA -0.099 4.251 4.350 -0.001 0.000 0.259 54 T C 1.012 175.717 174.700 0.009 0.000 1.087 54 T CA 1.011 63.116 62.100 0.009 0.000 1.184 54 T CB -0.177 68.699 68.868 0.013 0.000 0.864 54 T HN 0.574 nan 8.240 nan 0.000 0.403 55 N N -0.159 118.544 118.700 0.006 0.000 2.951 55 N HA -0.110 4.630 4.740 -0.001 0.000 0.175 55 N C 0.921 176.437 175.510 0.011 0.000 1.057 55 N CA 1.691 54.745 53.050 0.007 0.000 1.074 55 N CB -1.242 37.251 38.487 0.009 0.000 0.982 55 N HN 1.145 nan 8.380 nan 0.000 0.550 56 G N -0.932 107.878 108.800 0.015 0.000 2.144 56 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.218 56 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.218 56 G C -0.417 174.510 174.900 0.045 0.000 0.988 56 G CA 0.306 45.422 45.100 0.027 0.000 0.659 56 G HN 0.751 nan 8.290 nan 0.000 0.522 57 V N 1.879 121.816 119.914 0.038 0.000 2.686 57 V HA 0.770 4.890 4.120 -0.001 0.000 0.306 57 V C 0.299 176.415 176.094 0.037 0.000 1.065 57 V CA -0.464 61.861 62.300 0.043 0.000 0.894 57 V CB 2.019 33.864 31.823 0.036 0.000 1.004 57 V HN 0.774 nan 8.190 nan 0.000 0.424 58 I N 1.050 121.646 120.570 0.043 0.000 2.892 58 I HA 0.835 5.004 4.170 -0.001 0.000 0.306 58 I C 0.386 176.522 176.117 0.031 0.000 1.078 58 I CA -0.574 60.747 61.300 0.035 0.000 1.032 58 I CB 2.529 40.551 38.000 0.037 0.000 1.229 58 I HN 0.672 nan 8.210 nan 0.000 0.435 59 T N -0.169 114.400 114.554 0.025 0.000 2.754 59 T HA 0.202 4.552 4.350 -0.001 0.000 0.286 59 T C 0.800 175.515 174.700 0.025 0.000 0.997 59 T CA -0.249 61.864 62.100 0.021 0.000 0.982 59 T CB 1.349 70.227 68.868 0.017 0.000 1.027 59 T HN 0.939 nan 8.240 nan 0.000 0.529 60 K N -0.096 120.317 120.400 0.021 0.000 2.167 60 K HA -0.099 4.221 4.320 -0.001 0.000 0.203 60 K C 1.285 177.905 176.600 0.033 0.000 1.052 60 K CA 1.163 57.464 56.287 0.024 0.000 0.956 60 K CB -0.227 32.283 32.500 0.016 0.000 0.735 60 K HN 0.585 nan 8.250 nan 0.000 0.451 61 D N 1.300 121.717 120.400 0.028 0.000 2.117 61 D HA -0.158 4.482 4.640 -0.001 0.000 0.197 61 D C 1.589 177.911 176.300 0.037 0.000 0.987 61 D CA 1.196 55.214 54.000 0.030 0.000 0.829 61 D CB -0.125 40.687 40.800 0.019 0.000 0.961 61 D HN 0.398 nan 8.370 nan 0.000 0.460 62 E N 0.669 120.887 120.200 0.030 0.000 2.077 62 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 62 E C 2.102 178.724 176.600 0.036 0.000 0.989 62 E CA 1.006 57.422 56.400 0.027 0.000 0.800 62 E CB -0.049 29.663 29.700 0.019 0.000 0.746 62 E HN 0.210 nan 8.360 nan 0.000 0.452 63 A N 1.064 123.912 122.820 0.046 0.000 1.969 63 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 63 A C 1.875 179.530 177.584 0.119 0.000 1.169 63 A CA 1.338 53.412 52.037 0.061 0.000 0.635 63 A CB -0.264 18.765 19.000 0.049 0.000 0.810 63 A HN 0.139 nan 8.150 nan 0.000 0.445 64 E N -0.669 119.611 120.200 0.134 0.000 2.107 64 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 64 E C 2.008 178.737 176.600 0.215 0.000 0.982 64 E CA 1.116 57.654 56.400 0.230 0.000 0.809 64 E CB -0.039 29.756 29.700 0.159 0.000 0.756 64 E HN 0.618 nan 8.360 nan 0.000 0.459 65 K N 0.864 121.334 120.400 0.116 0.000 2.063 65 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 65 K C 1.926 178.580 176.600 0.090 0.000 1.048 65 K CA 1.054 57.389 56.287 0.081 0.000 0.928 65 K CB -0.042 32.481 32.500 0.039 0.000 0.713 65 K HN 0.058 nan 8.250 nan 0.000 0.442 66 L N -0.152 121.112 121.223 0.069 0.000 2.046 66 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 66 L C 2.363 179.349 176.870 0.194 0.000 1.077 66 L CA 1.008 55.849 54.840 0.003 0.000 0.747 66 L CB -0.586 41.345 42.059 -0.214 0.000 0.896 66 L HN 0.213 nan 8.230 nan 0.000 0.432 67 F N 1.744 121.765 119.950 0.118 0.000 2.069 67 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 67 F C 2.453 178.427 175.800 0.290 0.000 1.113 67 F CA 1.616 59.766 58.000 0.250 0.000 1.214 67 F CB -0.669 38.468 39.000 0.227 0.000 0.978 67 F HN 0.106 nan 8.300 nan 0.000 0.474 68 N N 0.584 119.404 118.700 0.201 0.000 2.094 68 N HA -0.230 4.510 4.740 -0.001 0.000 0.191 68 N C 1.860 177.436 175.510 0.111 0.000 1.023 68 N CA 1.827 54.959 53.050 0.136 0.000 0.857 68 N CB -0.592 37.952 38.487 0.094 0.000 1.013 68 N HN 0.546 nan 8.380 nan 0.000 0.426 69 Q N 0.054 119.921 119.800 0.112 0.000 2.079 69 Q HA -0.092 4.248 4.340 -0.001 0.000 0.200 69 Q C 1.064 177.119 176.000 0.092 0.000 0.974 69 Q CA 1.135 56.988 55.803 0.083 0.000 0.840 69 Q CB 0.045 28.819 28.738 0.059 0.000 0.898 69 Q HN 0.408 nan 8.270 nan 0.000 0.430 70 D N -0.185 120.309 120.400 0.157 0.000 2.162 70 D HA -0.088 4.551 4.640 -0.001 0.000 0.203 70 D C 1.986 178.401 176.300 0.193 0.000 0.967 70 D CA 0.771 54.863 54.000 0.153 0.000 0.840 70 D CB -0.081 40.798 40.800 0.133 0.000 0.972 70 D HN 0.052 nan 8.370 nan 0.000 0.482 71 V N 1.364 121.377 119.914 0.165 0.000 2.407 71 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 71 V C 2.139 178.226 176.094 -0.012 0.000 1.055 71 V CA 1.719 64.008 62.300 -0.018 0.000 1.049 71 V CB -0.427 31.093 31.823 -0.505 0.000 0.662 71 V HN 0.063 nan 8.190 nan 0.000 0.455 72 D N 0.481 120.894 120.400 0.021 0.000 2.087 72 D HA -0.181 4.459 4.640 -0.001 0.000 0.192 72 D C 2.186 178.488 176.300 0.003 0.000 0.993 72 D CA 1.789 55.802 54.000 0.021 0.000 0.828 72 D CB -0.276 40.546 40.800 0.037 0.000 0.968 72 D HN 0.330 nan 8.370 nan 0.000 0.448 73 A N 0.470 123.295 122.820 0.008 0.000 1.927 73 A HA -0.135 4.185 4.320 -0.001 0.000 0.220 73 A C 2.354 179.920 177.584 -0.031 0.000 1.185 73 A CA 2.805 54.834 52.037 -0.014 0.000 0.639 73 A CB -1.204 17.787 19.000 -0.016 0.000 0.820 73 A HN 0.364 nan 8.150 nan 0.000 0.451 74 A N -0.795 122.016 122.820 -0.015 0.000 1.858 74 A HA -0.004 4.315 4.320 -0.001 0.000 0.216 74 A C 2.256 179.804 177.584 -0.061 0.000 1.190 74 A CA 1.799 53.821 52.037 -0.026 0.000 0.617 74 A CB -1.093 17.936 19.000 0.048 0.000 0.827 74 A HN 0.435 nan 8.150 nan 0.000 0.443 75 V N 0.189 120.067 119.914 -0.060 0.000 2.287 75 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 75 V C 2.686 178.703 176.094 -0.128 0.000 1.053 75 V CA 2.418 64.651 62.300 -0.111 0.000 1.027 75 V CB -0.813 30.968 31.823 -0.069 0.000 0.646 75 V HN 0.534 nan 8.190 nan 0.000 0.447 76 R N -0.186 120.269 120.500 -0.074 0.000 2.120 76 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 76 R C 2.389 178.651 176.300 -0.064 0.000 1.123 76 R CA 1.306 57.369 56.100 -0.062 0.000 0.975 76 R CB -0.678 29.601 30.300 -0.035 0.000 0.866 76 R HN 0.612 nan 8.270 nan 0.000 0.446 77 G N 0.969 109.729 108.800 -0.067 0.000 2.403 77 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.216 77 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.216 77 G C 1.434 176.295 174.900 -0.065 0.000 1.154 77 G CA 0.277 45.340 45.100 -0.062 0.000 0.784 77 G HN 0.128 nan 8.290 nan 0.000 0.538 78 I N 0.485 120.999 120.570 -0.094 0.000 2.142 78 I HA -0.142 4.028 4.170 -0.001 0.000 0.240 78 I C 2.609 178.674 176.117 -0.086 0.000 1.078 78 I CA 0.867 62.118 61.300 -0.082 0.000 1.343 78 I CB -0.199 37.705 38.000 -0.161 0.000 1.046 78 I HN 0.101 nan 8.210 nan 0.000 0.405 79 L N -0.098 121.040 121.223 -0.142 0.000 2.265 79 L HA -0.162 4.178 4.340 -0.001 0.000 0.215 79 L C 2.651 179.495 176.870 -0.043 0.000 1.117 79 L CA 1.007 55.786 54.840 -0.101 0.000 0.782 79 L CB -0.530 41.464 42.059 -0.108 0.000 0.914 79 L HN 0.199 nan 8.230 nan 0.000 0.441 80 R N -0.216 120.261 120.500 -0.038 0.000 2.100 80 R HA -0.005 4.335 4.340 -0.001 0.000 0.220 80 R C 0.963 177.258 176.300 -0.009 0.000 1.091 80 R CA 0.073 56.161 56.100 -0.021 0.000 0.986 80 R CB 0.085 30.369 30.300 -0.025 0.000 0.888 80 R HN 0.238 nan 8.270 nan 0.000 0.444 81 N N 0.684 119.381 118.700 -0.006 0.000 2.452 81 N HA -0.011 4.729 4.740 -0.001 0.000 0.266 81 N C 0.259 175.785 175.510 0.026 0.000 1.175 81 N CA 0.254 53.310 53.050 0.010 0.000 0.945 81 N CB 1.703 40.197 38.487 0.013 0.000 1.063 81 N HN 0.149 nan 8.380 nan 0.000 0.472 82 A N 4.457 127.291 122.820 0.024 0.000 2.014 82 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 82 A C 1.978 179.586 177.584 0.040 0.000 1.163 82 A CA 1.173 53.226 52.037 0.028 0.000 0.652 82 A CB -0.017 18.995 19.000 0.020 0.000 0.808 82 A HN 0.713 nan 8.150 nan 0.000 0.449 83 K N -0.604 119.826 120.400 0.050 0.000 2.228 83 K HA 0.218 4.538 4.320 -0.001 0.000 0.202 83 K C 1.604 178.270 176.600 0.109 0.000 1.051 83 K CA 0.608 56.937 56.287 0.069 0.000 0.960 83 K CB -0.090 32.453 32.500 0.070 0.000 0.743 83 K HN 0.473 nan 8.250 nan 0.000 0.458 84 L N -0.137 121.165 121.223 0.132 0.000 2.221 84 L HA 0.032 4.371 4.340 -0.001 0.000 0.202 84 L C 2.284 179.261 176.870 0.179 0.000 1.074 84 L CA 0.614 55.601 54.840 0.246 0.000 0.795 84 L CB -0.261 41.955 42.059 0.261 0.000 0.960 84 L HN 0.059 nan 8.230 nan 0.000 0.458 85 K N 0.859 121.321 120.400 0.104 0.000 2.044 85 K HA -0.177 4.143 4.320 -0.001 0.000 0.210 85 K C -0.659 175.986 176.600 0.076 0.000 1.049 85 K CA 1.760 58.094 56.287 0.078 0.000 0.927 85 K CB -0.740 31.785 32.500 0.041 0.000 0.713 85 K HN 0.154 nan 8.250 nan 0.000 0.443 86 P HA -0.104 nan 4.420 nan 0.000 0.218 86 P C 1.344 178.627 177.300 -0.028 0.000 1.149 86 P CA 0.876 63.985 63.100 0.015 0.000 0.817 86 P CB 0.043 31.750 31.700 0.011 0.000 0.785 87 V N -1.046 118.825 119.914 -0.070 0.000 2.270 87 V HA -0.258 3.862 4.120 -0.001 0.000 0.245 87 V C 2.430 178.332 176.094 -0.320 0.000 1.043 87 V CA 1.690 63.856 62.300 -0.222 0.000 1.014 87 V CB -1.493 30.122 31.823 -0.347 0.000 0.645 87 V HN -0.011 nan 8.190 nan 0.000 0.447 88 Y N 1.482 121.496 120.300 -0.476 0.000 2.128 88 Y HA -0.294 4.255 4.550 -0.002 0.000 0.284 88 Y C 2.425 178.229 175.900 -0.160 0.000 1.154 88 Y CA 2.200 60.094 58.100 -0.343 0.000 1.149 88 Y CB -0.365 38.015 38.460 -0.133 0.000 0.976 88 Y HN 0.306 nan 8.280 nan 0.000 0.505 89 D N -0.790 119.652 120.400 0.070 0.000 2.182 89 D HA -0.171 4.469 4.640 -0.001 0.000 0.201 89 D C 2.280 178.541 176.300 -0.066 0.000 0.986 89 D CA 1.671 55.683 54.000 0.020 0.000 0.847 89 D CB -0.422 40.404 40.800 0.044 0.000 0.942 89 D HN 0.495 nan 8.370 nan 0.000 0.467 90 S N -0.907 114.742 115.700 -0.086 0.000 2.558 90 S HA 0.076 4.546 4.470 -0.001 0.000 0.217 90 S C 0.925 175.484 174.600 -0.069 0.000 0.975 90 S CA -0.204 57.958 58.200 -0.064 0.000 0.912 90 S CB -0.005 63.167 63.200 -0.047 0.000 0.776 90 S HN 0.066 nan 8.310 nan 0.000 0.526 91 L N 2.363 123.492 121.223 -0.156 0.000 2.399 91 L HA 0.469 4.808 4.340 -0.001 0.000 0.265 91 L C 0.302 177.058 176.870 -0.191 0.000 1.089 91 L CA -1.055 53.694 54.840 -0.152 0.000 0.802 91 L CB 0.731 42.646 42.059 -0.241 0.000 1.180 91 L HN 0.266 nan 8.230 nan 0.000 0.454 92 D N 0.320 120.617 120.400 -0.171 0.000 2.414 92 D HA 0.263 4.902 4.640 -0.001 0.000 0.251 92 D C 0.879 177.047 176.300 -0.220 0.000 1.252 92 D CA -0.039 53.856 54.000 -0.174 0.000 0.999 92 D CB 0.792 41.490 40.800 -0.170 0.000 1.093 92 D HN 0.528 nan 8.370 nan 0.000 0.515 93 A N -0.111 122.605 122.820 -0.174 0.000 1.930 93 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 93 A C 2.169 179.640 177.584 -0.188 0.000 1.175 93 A CA 1.204 53.154 52.037 -0.145 0.000 0.627 93 A CB -0.972 17.995 19.000 -0.055 0.000 0.815 93 A HN 0.407 nan 8.150 nan 0.000 0.443 94 V N 0.056 119.785 119.914 -0.307 0.000 2.270 94 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 94 V C 2.598 178.395 176.094 -0.496 0.000 1.043 94 V CA 2.179 64.130 62.300 -0.581 0.000 1.014 94 V CB -0.753 30.616 31.823 -0.757 0.000 0.645 94 V HN 0.528 nan 8.190 nan 0.000 0.447 95 R N -0.348 119.918 120.500 -0.390 0.000 2.152 95 R HA -0.122 4.218 4.340 -0.001 0.000 0.232 95 R C 2.433 178.630 176.300 -0.171 0.000 1.117 95 R CA 1.184 57.110 56.100 -0.291 0.000 0.981 95 R CB -0.299 29.794 30.300 -0.345 0.000 0.870 95 R HN 0.514 nan 8.270 nan 0.000 0.451 96 R N 0.100 120.469 120.500 -0.219 0.000 2.090 96 R HA 0.010 4.350 4.340 -0.001 0.000 0.228 96 R C 2.314 178.651 176.300 0.061 0.000 1.110 96 R CA 1.068 57.047 56.100 -0.200 0.000 0.973 96 R CB -0.240 29.759 30.300 -0.502 0.000 0.869 96 R HN 0.162 nan 8.270 nan 0.000 0.440 97 A N 1.519 124.342 122.820 0.004 0.000 1.902 97 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 97 A C 2.371 180.007 177.584 0.087 0.000 1.181 97 A CA 1.756 53.845 52.037 0.086 0.000 0.623 97 A CB -0.592 18.503 19.000 0.158 0.000 0.818 97 A HN 0.380 nan 8.150 nan 0.000 0.443 98 A N -1.692 121.146 122.820 0.032 0.000 1.969 98 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 98 A C 1.988 179.655 177.584 0.139 0.000 1.169 98 A CA 1.435 53.519 52.037 0.079 0.000 0.635 98 A CB -0.633 18.392 19.000 0.041 0.000 0.810 98 A HN 0.557 nan 8.150 nan 0.000 0.445 99 F N 0.688 120.654 119.950 0.026 0.000 2.146 99 F HA -0.108 4.419 4.527 -0.001 0.000 0.298 99 F C 1.936 177.770 175.800 0.057 0.000 1.096 99 F CA 1.420 59.451 58.000 0.052 0.000 1.275 99 F CB -0.196 38.881 39.000 0.129 0.000 1.008 99 F HN 0.176 nan 8.300 nan 0.000 0.480 100 I N -0.079 120.614 120.570 0.206 0.000 2.286 100 I HA -0.335 3.834 4.170 -0.001 0.000 0.248 100 I C 2.460 178.584 176.117 0.012 0.000 1.115 100 I CA 1.292 62.645 61.300 0.088 0.000 1.392 100 I CB -0.722 37.340 38.000 0.104 0.000 1.065 100 I HN 0.222 nan 8.210 nan 0.000 0.418 101 N N 1.498 120.211 118.700 0.022 0.000 2.043 101 N HA -0.210 4.529 4.740 -0.001 0.000 0.193 101 N C 2.004 177.514 175.510 0.000 0.000 1.037 101 N CA 1.671 54.741 53.050 0.034 0.000 0.851 101 N CB -0.227 38.311 38.487 0.086 0.000 1.027 101 N HN 0.172 nan 8.380 nan 0.000 0.422 102 L N 1.143 122.284 121.223 -0.135 0.000 1.990 102 L HA -0.164 4.176 4.340 -0.001 0.000 0.213 102 L C 2.461 179.084 176.870 -0.412 0.000 1.072 102 L CA 1.336 55.939 54.840 -0.396 0.000 0.755 102 L CB -0.697 41.072 42.059 -0.485 0.000 0.889 102 L HN 0.007 nan 8.230 nan 0.000 0.432 103 V N -1.092 118.597 119.914 -0.376 0.000 2.407 103 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 103 V C 2.231 178.260 176.094 -0.108 0.000 1.055 103 V CA 1.906 64.033 62.300 -0.288 0.000 1.049 103 V CB -0.908 30.744 31.823 -0.285 0.000 0.662 103 V HN 0.478 nan 8.190 nan 0.000 0.455 104 F N 0.564 120.426 119.950 -0.146 0.000 2.102 104 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 104 F C 2.600 178.371 175.800 -0.048 0.000 1.105 104 F CA 2.102 60.064 58.000 -0.063 0.000 1.239 104 F CB -0.224 38.773 39.000 -0.004 0.000 0.991 104 F HN 0.057 nan 8.300 nan 0.000 0.474 105 Q N -0.016 119.917 119.800 0.222 0.000 2.079 105 Q HA -0.176 4.163 4.340 -0.001 0.000 0.200 105 Q C 1.689 177.677 176.000 -0.019 0.000 0.974 105 Q CA 1.980 57.875 55.803 0.152 0.000 0.840 105 Q CB -0.075 28.754 28.738 0.151 0.000 0.898 105 Q HN 0.622 nan 8.270 nan 0.000 0.430 106 M N -2.819 116.688 119.600 -0.154 0.000 2.603 106 M HA 0.422 4.902 4.480 -0.001 0.000 0.380 106 M C -0.018 176.176 176.300 -0.176 0.000 1.158 106 M CA 0.236 55.431 55.300 -0.174 0.000 0.921 106 M CB 1.490 33.962 32.600 -0.212 0.000 1.417 106 M HN 0.065 nan 8.290 nan 0.000 0.523 107 G N 1.827 110.522 108.800 -0.174 0.000 2.785 107 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.686 107 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.686 107 G C -0.175 174.624 174.900 -0.167 0.000 1.155 107 G CA 0.045 45.054 45.100 -0.152 0.000 0.760 107 G HN 0.646 nan 8.290 nan 0.000 0.624 108 E N 0.242 120.361 120.200 -0.134 0.000 2.072 108 E HA -0.099 4.250 4.350 -0.001 0.000 0.190 108 E C 2.361 178.906 176.600 -0.091 0.000 0.982 108 E CA 1.696 58.023 56.400 -0.121 0.000 0.803 108 E CB -0.081 29.566 29.700 -0.089 0.000 0.755 108 E HN 0.579 nan 8.360 nan 0.000 0.453 109 T N 0.169 114.680 114.554 -0.071 0.000 2.674 109 T HA -0.125 4.224 4.350 -0.001 0.000 0.265 109 T C 1.665 176.344 174.700 -0.034 0.000 1.039 109 T CA 1.495 63.570 62.100 -0.041 0.000 1.150 109 T CB -0.815 68.034 68.868 -0.032 0.000 0.864 109 T HN 0.465 nan 8.240 nan 0.000 0.427 110 G N 1.647 110.412 108.800 -0.059 0.000 2.599 110 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.219 110 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.219 110 G C 1.521 176.400 174.900 -0.037 0.000 1.193 110 G CA 1.381 46.454 45.100 -0.045 0.000 0.778 110 G HN 0.662 nan 8.290 nan 0.000 0.589 111 I N -0.676 119.785 120.570 -0.182 0.000 3.427 111 I HA 0.443 4.612 4.170 -0.001 0.000 0.288 111 I C 2.536 178.633 176.117 -0.033 0.000 1.249 111 I CA 1.069 62.212 61.300 -0.260 0.000 1.421 111 I CB 0.105 37.734 38.000 -0.617 0.000 1.086 111 I HN 0.139 nan 8.210 nan 0.000 0.448 112 A N 1.200 124.011 122.820 -0.015 0.000 2.178 112 A HA 0.024 4.343 4.320 -0.001 0.000 0.218 112 A C 2.195 179.835 177.584 0.093 0.000 1.157 112 A CA 1.305 53.369 52.037 0.046 0.000 0.689 112 A CB -1.277 17.739 19.000 0.027 0.000 0.787 112 A HN 0.570 nan 8.150 nan 0.000 0.465 113 G N -1.928 106.949 108.800 0.127 0.000 2.623 113 G HA2 0.078 4.038 3.960 -0.001 0.000 0.214 113 G HA3 0.078 4.038 3.960 -0.001 0.000 0.214 113 G C 0.499 175.523 174.900 0.206 0.000 1.138 113 G CA -0.007 45.184 45.100 0.152 0.000 0.794 113 G HN 0.367 nan 8.290 nan 0.000 0.535 114 F N 2.824 122.777 119.950 0.005 0.000 2.798 114 F HA 0.174 4.700 4.527 -0.002 0.000 0.324 114 F C 2.146 177.972 175.800 0.043 0.000 1.210 114 F CA -0.391 57.620 58.000 0.019 0.000 1.379 114 F CB -0.933 38.065 39.000 -0.003 0.000 1.368 114 F HN -0.039 nan 8.300 nan 0.000 0.565 115 T N -0.272 114.368 114.554 0.143 0.000 2.564 115 T HA -0.330 4.019 4.350 -0.001 0.000 0.264 115 T C 2.029 176.774 174.700 0.076 0.000 1.100 115 T CA 2.127 64.282 62.100 0.093 0.000 1.171 115 T CB -0.172 68.727 68.868 0.052 0.000 0.863 115 T HN 0.377 nan 8.240 nan 0.000 0.430 116 N N 1.287 120.012 118.700 0.042 0.000 2.120 116 N HA -0.069 4.671 4.740 -0.001 0.000 0.188 116 N C 2.219 177.766 175.510 0.062 0.000 1.024 116 N CA 1.586 54.656 53.050 0.032 0.000 0.852 116 N CB -0.529 37.959 38.487 0.001 0.000 1.003 116 N HN 0.500 nan 8.380 nan 0.000 0.424 117 S N 1.732 117.496 115.700 0.106 0.000 2.402 117 S HA 0.029 4.499 4.470 -0.001 0.000 0.229 117 S C 2.234 176.933 174.600 0.164 0.000 1.021 117 S CA 0.504 58.796 58.200 0.152 0.000 0.974 117 S CB -0.549 62.794 63.200 0.239 0.000 0.800 117 S HN 0.212 nan 8.310 nan 0.000 0.484 118 L N 1.287 122.623 121.223 0.188 0.000 2.042 118 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 118 L C 2.968 179.890 176.870 0.087 0.000 1.076 118 L CA 1.635 56.584 54.840 0.181 0.000 0.749 118 L CB -0.502 41.680 42.059 0.204 0.000 0.893 118 L HN 0.324 nan 8.230 nan 0.000 0.432 119 R N 0.118 120.654 120.500 0.059 0.000 2.119 119 R HA -0.081 4.258 4.340 -0.001 0.000 0.222 119 R C 2.244 178.530 176.300 -0.022 0.000 1.088 119 R CA 0.920 57.028 56.100 0.013 0.000 0.984 119 R CB -0.042 30.265 30.300 0.012 0.000 0.884 119 R HN 0.270 nan 8.270 nan 0.000 0.447 120 M N 0.515 120.110 119.600 -0.007 0.000 2.132 120 M HA -0.113 4.367 4.480 -0.001 0.000 0.263 120 M C 2.128 178.358 176.300 -0.118 0.000 1.065 120 M CA 1.489 56.757 55.300 -0.054 0.000 1.122 120 M CB -0.081 32.513 32.600 -0.010 0.000 1.365 120 M HN 0.147 nan 8.290 nan 0.000 0.411 121 L N -0.535 120.678 121.223 -0.016 0.000 1.989 121 L HA -0.290 4.050 4.340 -0.001 0.000 0.211 121 L C 2.632 179.422 176.870 -0.133 0.000 1.071 121 L CA 1.569 56.416 54.840 0.011 0.000 0.749 121 L CB -0.841 41.309 42.059 0.152 0.000 0.890 121 L HN 0.398 nan 8.230 nan 0.000 0.431 122 Q N -0.132 119.618 119.800 -0.083 0.000 2.152 122 Q HA -0.271 4.069 4.340 -0.001 0.000 0.206 122 Q C 1.810 177.718 176.000 -0.154 0.000 0.985 122 Q CA 1.647 57.392 55.803 -0.096 0.000 0.863 122 Q CB 0.015 28.717 28.738 -0.059 0.000 0.904 122 Q HN 0.587 nan 8.270 nan 0.000 0.422 123 Q N -0.221 119.461 119.800 -0.196 0.000 2.322 123 Q HA 0.042 4.382 4.340 -0.001 0.000 0.203 123 Q C -0.524 175.230 176.000 -0.410 0.000 0.923 123 Q CA -0.033 55.632 55.803 -0.230 0.000 0.949 123 Q CB 0.420 29.052 28.738 -0.176 0.000 1.039 123 Q HN 0.182 nan 8.270 nan 0.000 0.496 124 K N 0.573 120.555 120.400 -0.698 0.000 3.035 124 K HA -0.212 4.107 4.320 -0.001 0.000 0.262 124 K C -0.514 175.281 176.600 -1.342 0.000 1.024 124 K CA 0.628 56.049 56.287 -1.443 0.000 0.748 124 K CB -1.223 30.816 32.500 -0.768 0.000 1.247 124 K HN 0.289 nan 8.250 nan 0.000 0.482 125 R N 0.267 120.255 120.500 -0.854 0.000 3.436 125 R HA 0.092 4.431 4.340 -0.001 0.000 0.247 125 R C 0.746 176.869 176.300 -0.295 0.000 1.434 125 R CA -0.346 55.468 56.100 -0.477 0.000 1.543 125 R CB -0.148 30.006 30.300 -0.242 0.000 1.289 125 R HN 0.291 nan 8.270 nan 0.000 0.664 126 W N 0.713 122.014 121.300 0.002 0.000 2.317 126 W HA -0.248 4.412 4.660 0.001 0.000 0.318 126 W C 1.385 177.914 176.519 0.017 0.000 1.227 126 W CA 0.526 57.877 57.345 0.009 0.000 1.269 126 W CB -0.114 29.346 29.460 0.000 0.000 1.155 126 W HN 0.347 nan 8.180 nan 0.000 0.484 127 D N 0.225 120.754 120.400 0.214 0.000 2.144 127 D HA -0.161 4.478 4.640 -0.001 0.000 0.199 127 D C 1.803 178.153 176.300 0.084 0.000 0.984 127 D CA 1.759 55.836 54.000 0.129 0.000 0.834 127 D CB -0.557 40.295 40.800 0.088 0.000 0.955 127 D HN 0.441 nan 8.370 nan 0.000 0.465 128 E N 0.849 121.081 120.200 0.053 0.000 2.158 128 E HA 0.025 4.375 4.350 -0.001 0.000 0.191 128 E C 2.063 178.693 176.600 0.051 0.000 0.982 128 E CA 0.826 57.243 56.400 0.029 0.000 0.823 128 E CB -0.057 29.640 29.700 -0.005 0.000 0.766 128 E HN 0.168 nan 8.360 nan 0.000 0.468 129 A N 1.810 124.680 122.820 0.085 0.000 1.969 129 A HA 0.022 4.342 4.320 -0.001 0.000 0.218 129 A C 2.434 180.104 177.584 0.145 0.000 1.169 129 A CA 1.377 53.489 52.037 0.125 0.000 0.635 129 A CB -0.540 18.571 19.000 0.185 0.000 0.810 129 A HN 0.289 nan 8.150 nan 0.000 0.445 130 A N -0.595 122.311 122.820 0.142 0.000 1.930 130 A HA 0.028 4.347 4.320 -0.001 0.000 0.217 130 A C 2.192 179.808 177.584 0.055 0.000 1.175 130 A CA 1.700 53.810 52.037 0.122 0.000 0.627 130 A CB -0.764 18.304 19.000 0.113 0.000 0.815 130 A HN 0.345 nan 8.150 nan 0.000 0.443 131 V N 1.144 121.078 119.914 0.032 0.000 2.453 131 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 131 V C 2.486 178.567 176.094 -0.023 0.000 1.048 131 V CA 1.989 64.279 62.300 -0.016 0.000 1.049 131 V CB -0.848 30.969 31.823 -0.011 0.000 0.672 131 V HN 0.766 nan 8.190 nan 0.000 0.457 132 N N 0.269 118.979 118.700 0.016 0.000 2.244 132 N HA -0.113 4.626 4.740 -0.001 0.000 0.183 132 N C 1.845 177.383 175.510 0.047 0.000 1.016 132 N CA 1.223 54.281 53.050 0.015 0.000 0.866 132 N CB -0.023 38.480 38.487 0.027 0.000 0.980 132 N HN 0.435 nan 8.380 nan 0.000 0.430 133 L N 0.735 122.034 121.223 0.127 0.000 2.141 133 L HA -0.044 4.296 4.340 -0.001 0.000 0.209 133 L C 2.418 179.432 176.870 0.240 0.000 1.094 133 L CA 0.999 56.014 54.840 0.290 0.000 0.763 133 L CB -0.272 42.041 42.059 0.423 0.000 0.908 133 L HN 0.155 nan 8.230 nan 0.000 0.437 134 A N -0.663 122.115 122.820 -0.070 0.000 2.168 134 A HA -0.081 4.238 4.320 -0.001 0.000 0.215 134 A C 1.294 178.693 177.584 -0.308 0.000 1.152 134 A CA 0.665 52.372 52.037 -0.550 0.000 0.716 134 A CB -0.221 18.230 19.000 -0.915 0.000 0.794 134 A HN 0.235 nan 8.150 nan 0.000 0.465 135 K N 1.585 121.933 120.400 -0.086 0.000 2.535 135 K HA 0.252 4.572 4.320 -0.001 0.000 0.242 135 K C -0.524 176.090 176.600 0.024 0.000 1.210 135 K CA 0.137 56.410 56.287 -0.023 0.000 1.178 135 K CB 0.062 32.537 32.500 -0.042 0.000 1.778 135 K HN 0.492 nan 8.250 nan 0.000 0.372 136 S N -1.366 114.414 115.700 0.134 0.000 2.607 136 S HA 0.311 4.780 4.470 -0.001 0.000 0.273 136 S C 0.594 175.345 174.600 0.251 0.000 1.148 136 S CA -1.123 57.187 58.200 0.185 0.000 0.833 136 S CB 2.023 65.431 63.200 0.347 0.000 1.130 136 S HN 0.430 nan 8.310 nan 0.000 0.470 137 R N -0.200 120.438 120.500 0.230 0.000 2.081 137 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 137 R C 1.956 178.415 176.300 0.265 0.000 1.131 137 R CA 2.118 58.343 56.100 0.208 0.000 0.960 137 R CB -0.564 29.844 30.300 0.180 0.000 0.856 137 R HN 0.808 nan 8.270 nan 0.000 0.436 138 W N 0.733 122.153 121.300 0.200 0.000 2.302 138 W HA -0.345 4.316 4.660 0.001 0.000 0.320 138 W C 1.891 178.515 176.519 0.176 0.000 1.241 138 W CA 2.116 59.579 57.345 0.197 0.000 1.264 138 W CB -1.078 28.545 29.460 0.272 0.000 1.154 138 W HN 0.219 nan 8.180 nan 0.000 0.483 139 Y N 1.695 121.933 120.300 -0.103 0.000 2.097 139 Y HA -0.306 4.243 4.550 -0.000 0.000 0.282 139 Y C 2.251 178.019 175.900 -0.220 0.000 1.152 139 Y CA 2.867 60.739 58.100 -0.380 0.000 1.136 139 Y CB -1.184 37.187 38.460 -0.147 0.000 0.975 139 Y HN 0.077 nan 8.280 nan 0.000 0.498 140 N N -0.601 118.080 118.700 -0.032 0.000 2.289 140 N HA -0.179 4.561 4.740 -0.001 0.000 0.184 140 N C 1.665 177.097 175.510 -0.130 0.000 1.016 140 N CA 1.181 54.182 53.050 -0.082 0.000 0.872 140 N CB -0.039 38.481 38.487 0.055 0.000 0.973 140 N HN 0.430 nan 8.380 nan 0.000 0.433 141 Q N -0.460 119.281 119.800 -0.098 0.000 2.089 141 Q HA 0.026 4.366 4.340 -0.001 0.000 0.195 141 Q C 0.632 176.547 176.000 -0.143 0.000 0.963 141 Q CA 1.166 56.921 55.803 -0.080 0.000 0.834 141 Q CB -0.103 28.636 28.738 0.002 0.000 0.906 141 Q HN 0.417 nan 8.270 nan 0.000 0.452 142 T N -1.749 112.665 114.554 -0.234 0.000 3.317 142 T HA 0.315 4.664 4.350 -0.001 0.000 0.361 142 T C -2.387 172.053 174.700 -0.434 0.000 1.499 142 T CA -1.663 60.286 62.100 -0.252 0.000 1.529 142 T CB 1.405 70.188 68.868 -0.142 0.000 0.997 142 T HN -0.120 nan 8.240 nan 0.000 0.624 143 P HA -0.081 nan 4.420 nan 0.000 0.217 143 P C 1.271 178.310 177.300 -0.435 0.000 1.150 143 P CA 1.047 63.718 63.100 -0.715 0.000 0.832 143 P CB 0.200 31.494 31.700 -0.676 0.000 0.787 144 N N -0.342 118.200 118.700 -0.264 0.000 2.171 144 N HA -0.112 4.627 4.740 -0.001 0.000 0.184 144 N C 1.983 177.408 175.510 -0.142 0.000 1.021 144 N CA 0.851 53.799 53.050 -0.169 0.000 0.854 144 N CB -0.636 37.775 38.487 -0.126 0.000 0.994 144 N HN 0.187 nan 8.380 nan 0.000 0.426 145 R N 1.007 121.431 120.500 -0.126 0.000 2.062 145 R HA 0.012 4.351 4.340 -0.001 0.000 0.231 145 R C 2.059 178.347 176.300 -0.019 0.000 1.136 145 R CA 1.357 57.437 56.100 -0.035 0.000 0.948 145 R CB -0.264 30.061 30.300 0.042 0.000 0.845 145 R HN 0.133 nan 8.270 nan 0.000 0.430 146 A N 1.373 124.051 122.820 -0.237 0.000 1.917 146 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 146 A C 2.095 179.637 177.584 -0.071 0.000 1.182 146 A CA 1.848 53.606 52.037 -0.465 0.000 0.633 146 A CB -0.464 17.753 19.000 -1.304 0.000 0.819 146 A HN 0.378 nan 8.150 nan 0.000 0.448 147 K N -0.777 119.608 120.400 -0.024 0.000 2.063 147 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 147 K C 2.386 179.026 176.600 0.067 0.000 1.048 147 K CA 1.592 57.931 56.287 0.087 0.000 0.928 147 K CB -0.162 32.362 32.500 0.040 0.000 0.713 147 K HN 0.444 nan 8.250 nan 0.000 0.442 148 R N 0.030 120.533 120.500 0.005 0.000 2.073 148 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 148 R C 2.282 178.707 176.300 0.209 0.000 1.134 148 R CA 1.380 57.456 56.100 -0.040 0.000 0.952 148 R CB -0.479 29.597 30.300 -0.373 0.000 0.850 148 R HN 0.026 nan 8.270 nan 0.000 0.433 149 V N 1.515 121.616 119.914 0.311 0.000 2.343 149 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 149 V C 2.269 178.558 176.094 0.324 0.000 1.051 149 V CA 1.693 64.233 62.300 0.399 0.000 1.036 149 V CB -0.374 31.747 31.823 0.497 0.000 0.654 149 V HN 0.271 nan 8.190 nan 0.000 0.451 150 I N -0.136 120.624 120.570 0.317 0.000 2.286 150 I HA -0.218 3.951 4.170 -0.001 0.000 0.248 150 I C 2.474 178.688 176.117 0.162 0.000 1.115 150 I CA 1.719 63.175 61.300 0.260 0.000 1.392 150 I CB -0.529 37.613 38.000 0.236 0.000 1.065 150 I HN 0.302 nan 8.210 nan 0.000 0.418 151 T N -0.283 114.352 114.554 0.134 0.000 2.821 151 T HA -0.134 4.216 4.350 -0.001 0.000 0.267 151 T C 1.873 176.606 174.700 0.054 0.000 1.046 151 T CA 1.790 63.941 62.100 0.085 0.000 1.139 151 T CB -0.269 68.644 68.868 0.075 0.000 0.871 151 T HN 0.349 nan 8.240 nan 0.000 0.454 152 T N 2.045 116.656 114.554 0.095 0.000 2.881 152 T HA 0.088 4.438 4.350 -0.001 0.000 0.270 152 T C 1.840 176.471 174.700 -0.115 0.000 1.068 152 T CA 0.762 62.862 62.100 0.000 0.000 1.131 152 T CB -0.228 68.684 68.868 0.073 0.000 0.871 152 T HN 0.252 nan 8.240 nan 0.000 0.479 153 L N 0.134 121.340 121.223 -0.029 0.000 2.202 153 L HA 0.175 4.514 4.340 -0.001 0.000 0.205 153 L C 2.776 179.556 176.870 -0.150 0.000 1.083 153 L CA 0.654 55.449 54.840 -0.075 0.000 0.790 153 L CB -0.296 41.824 42.059 0.101 0.000 0.942 153 L HN 0.085 nan 8.230 nan 0.000 0.452 154 R N -0.030 120.457 120.500 -0.021 0.000 2.092 154 R HA -0.164 4.175 4.340 -0.001 0.000 0.231 154 R C 2.168 178.390 176.300 -0.130 0.000 1.119 154 R CA 2.096 58.211 56.100 0.025 0.000 0.970 154 R CB -0.153 30.200 30.300 0.089 0.000 0.864 154 R HN 0.445 nan 8.270 nan 0.000 0.440 155 T N -4.425 110.026 114.554 -0.171 0.000 3.021 155 T HA 0.218 4.568 4.350 -0.001 0.000 0.245 155 T C 1.436 175.949 174.700 -0.312 0.000 1.028 155 T CA 0.696 62.682 62.100 -0.191 0.000 1.139 155 T CB 0.331 69.145 68.868 -0.091 0.000 0.884 155 T HN 0.408 nan 8.240 nan 0.000 0.457 156 G N 1.627 110.206 108.800 -0.369 0.000 2.143 156 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.249 156 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.249 156 G C 0.263 174.938 174.900 -0.376 0.000 0.981 156 G CA 0.701 45.543 45.100 -0.430 0.000 0.665 156 G HN 1.236 nan 8.290 nan 0.000 0.528 157 T N -4.127 110.255 114.554 -0.287 0.000 2.927 157 T HA 0.613 4.963 4.350 -0.001 0.000 0.286 157 T C 0.405 175.022 174.700 -0.137 0.000 1.040 157 T CA -0.491 61.492 62.100 -0.195 0.000 1.010 157 T CB 1.629 70.470 68.868 -0.045 0.000 1.177 157 T HN 0.326 nan 8.240 nan 0.000 0.546 158 W N 0.006 121.327 121.300 0.034 0.000 3.102 158 W HA 0.237 4.897 4.660 0.000 0.000 0.401 158 W C 0.840 177.440 176.519 0.136 0.000 1.070 158 W CA -0.716 56.682 57.345 0.088 0.000 1.921 158 W CB 0.368 29.853 29.460 0.041 0.000 1.118 158 W HN 0.743 nan 8.180 nan 0.000 0.647 159 D N 1.205 121.786 120.400 0.302 0.000 2.127 159 D HA -0.264 4.375 4.640 -0.001 0.000 0.190 159 D C 2.273 178.678 176.300 0.175 0.000 1.000 159 D CA 2.107 56.222 54.000 0.192 0.000 0.839 159 D CB -0.812 40.054 40.800 0.110 0.000 0.955 159 D HN 0.145 nan 8.370 nan 0.000 0.446 160 A N -0.461 122.458 122.820 0.164 0.000 2.139 160 A HA -0.199 4.121 4.320 -0.001 0.000 0.221 160 A C 1.145 178.688 177.584 -0.067 0.000 1.159 160 A CA 1.090 53.145 52.037 0.030 0.000 0.662 160 A CB -0.730 18.251 19.000 -0.031 0.000 0.796 160 A HN 0.340 nan 8.150 nan 0.000 0.463 161 Y N -0.546 119.834 120.300 0.134 0.000 2.720 161 Y HA 0.341 4.890 4.550 -0.001 0.000 0.277 161 Y C 0.492 176.417 175.900 0.043 0.000 1.144 161 Y CA -0.064 58.089 58.100 0.089 0.000 1.221 161 Y CB 0.308 38.832 38.460 0.106 0.000 1.163 161 Y HN 0.158 nan 8.280 nan 0.000 0.537 162 K N 0.000 120.491 120.400 0.151 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.328 56.287 0.069 0.000 0.838 162 K CB 0.000 32.551 32.500 0.085 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543