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 3nic_1_C DATA FIRST_RESID 2 DATA SEQUENCE HNKKFDRSEH VYRNDSFLEL IKDAVRFFSG TPVHSLPPPE RFQGAGVFAL DATA SEQUENCE YYTGHYSLYD EYSRINRKAY NLPIYVGKAV PAGWRQSRIS DHETRAGSEL DATA SEQUENCE SNRIREHGRN IAKTSNLDLC DFSCRFVIFE ATGSDMISTV EAALIKIYKP DATA SEQUENCE LWNTVVDGFG NHTPGAGRFA QAKSDWDVIH PGREWAEKCT GVHSEPYFIE DATA SEQUENCE ERIKQYFSK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.355 175.328 0.044 0.000 0.993 2 H CA 0.000 56.077 56.048 0.048 0.000 1.023 2 H CB 0.000 29.788 29.762 0.043 0.000 1.292 3 N N -0.392 118.435 118.700 0.212 0.000 2.844 3 N HA 0.304 5.046 4.740 0.002 0.000 0.347 3 N C 0.315 175.899 175.510 0.124 0.000 0.787 3 N CA 0.673 53.799 53.050 0.126 0.000 1.609 3 N CB 0.462 38.992 38.487 0.072 0.000 0.995 3 N HN 0.688 nan 8.380 nan 0.000 1.595 4 K N 0.367 120.842 120.400 0.125 0.000 2.168 4 K HA 0.837 5.158 4.320 0.002 0.000 0.239 4 K C 0.365 177.060 176.600 0.158 0.000 0.999 4 K CA 0.185 56.534 56.287 0.104 0.000 0.900 4 K CB -0.271 32.264 32.500 0.058 0.000 1.111 4 K HN 1.267 nan 8.250 nan 0.000 0.452 5 K N 0.897 121.371 120.400 0.123 0.000 2.368 5 K HA 0.491 4.812 4.320 0.002 0.000 0.282 5 K C -0.134 176.581 176.600 0.192 0.000 1.035 5 K CA -0.382 55.999 56.287 0.157 0.000 0.973 5 K CB -0.480 32.083 32.500 0.105 0.000 0.957 5 K HN 0.729 nan 8.250 nan 0.000 0.474 6 F N 2.527 122.535 119.950 0.097 0.000 2.623 6 F HA 0.098 4.627 4.527 0.002 0.000 0.381 6 F C 0.636 176.484 175.800 0.080 0.000 1.081 6 F CA 1.340 59.394 58.000 0.090 0.000 1.293 6 F CB 0.706 39.744 39.000 0.063 0.000 1.006 6 F HN 0.720 nan 8.300 nan 0.000 0.578 7 D N 6.058 126.085 120.400 -0.621 0.000 2.411 7 D HA 0.056 4.697 4.640 0.002 0.000 0.239 7 D C -0.945 175.054 176.300 -0.502 0.000 1.307 7 D CA -0.605 53.160 54.000 -0.390 0.000 0.930 7 D CB 0.363 41.078 40.800 -0.141 0.000 1.395 7 D HN 0.540 nan 8.370 nan 0.000 0.536 8 R N 2.343 122.459 120.500 -0.641 0.000 2.502 8 R HA 0.154 4.495 4.340 0.002 0.000 0.292 8 R C 0.626 176.884 176.300 -0.069 0.000 0.998 8 R CA 1.642 57.567 56.100 -0.291 0.000 1.056 8 R CB -0.200 30.113 30.300 0.022 0.000 0.939 8 R HN 0.717 nan 8.270 nan 0.000 0.411 9 S N 1.661 117.370 115.700 0.016 0.000 1.613 9 S HA -0.157 4.314 4.470 0.002 0.000 0.248 9 S C 0.745 175.346 174.600 0.002 0.000 0.964 9 S CA 0.620 58.831 58.200 0.018 0.000 1.207 9 S CB -1.471 61.729 63.200 0.000 0.000 1.440 9 S HN 0.800 nan 8.310 nan 0.000 0.529 10 E N 0.591 120.779 120.200 -0.019 0.000 2.511 10 E HA 0.066 4.417 4.350 0.002 0.000 0.196 10 E C 1.075 177.537 176.600 -0.231 0.000 1.066 10 E CA 0.624 56.956 56.400 -0.113 0.000 0.871 10 E CB -0.074 29.525 29.700 -0.168 0.000 0.863 10 E HN 0.851 nan 8.360 nan 0.000 0.520 11 H N -1.655 117.364 119.070 -0.085 0.000 3.058 11 H HA 0.171 4.728 4.556 0.002 0.000 0.266 11 H C -0.200 175.128 175.328 0.000 0.000 1.135 11 H CA -0.161 55.857 56.048 -0.050 0.000 1.174 11 H CB 1.089 30.808 29.762 -0.072 0.000 1.581 11 H HN -0.063 nan 8.280 nan 0.000 0.553 12 V N 1.892 121.871 119.914 0.109 0.000 2.498 12 V HA 0.031 4.152 4.120 0.002 0.000 0.279 12 V C -0.544 175.624 176.094 0.123 0.000 1.048 12 V CA -0.267 62.088 62.300 0.092 0.000 0.967 12 V CB 0.955 32.805 31.823 0.046 0.000 0.988 12 V HN 0.263 nan 8.190 nan 0.000 0.473 13 Y N 6.029 126.321 120.300 -0.014 0.000 2.328 13 Y HA 0.685 5.236 4.550 0.002 0.000 0.333 13 Y C 0.062 175.943 175.900 -0.030 0.000 0.958 13 Y CA -0.941 57.145 58.100 -0.023 0.000 1.167 13 Y CB 0.901 39.344 38.460 -0.028 0.000 1.151 13 Y HN 0.659 nan 8.280 nan 0.000 0.470 14 R N 3.803 124.010 120.500 -0.489 0.000 2.514 14 R HA 0.400 4.741 4.340 0.002 0.000 0.301 14 R C -1.277 174.644 176.300 -0.632 0.000 0.962 14 R CA -0.916 54.920 56.100 -0.440 0.000 0.882 14 R CB 1.057 31.229 30.300 -0.214 0.000 1.143 14 R HN 0.741 nan 8.270 nan 0.000 0.452 15 N N 1.257 119.707 118.700 -0.417 0.000 2.710 15 N HA 0.101 4.843 4.740 0.002 0.000 0.244 15 N C -0.567 174.922 175.510 -0.034 0.000 1.321 15 N CA -0.111 52.807 53.050 -0.221 0.000 0.758 15 N CB 0.706 39.130 38.487 -0.105 0.000 1.284 15 N HN 0.547 nan 8.380 nan 0.000 0.530 16 D N 0.205 120.581 120.400 -0.040 0.000 2.149 16 D HA -0.140 4.501 4.640 0.002 0.000 0.198 16 D C 1.520 177.849 176.300 0.048 0.000 0.990 16 D CA 1.321 55.321 54.000 0.001 0.000 0.839 16 D CB 0.113 40.905 40.800 -0.013 0.000 0.948 16 D HN 0.392 nan 8.370 nan 0.000 0.460 17 S N 0.114 115.844 115.700 0.050 0.000 2.374 17 S HA -0.189 4.282 4.470 0.002 0.000 0.227 17 S C 1.787 176.456 174.600 0.115 0.000 1.037 17 S CA 0.730 58.966 58.200 0.061 0.000 1.024 17 S CB -0.501 62.721 63.200 0.036 0.000 0.861 17 S HN 0.327 nan 8.310 nan 0.000 0.456 18 F N 1.025 120.976 119.950 0.001 0.000 2.146 18 F HA -0.102 4.427 4.527 0.002 0.000 0.298 18 F C 2.048 177.857 175.800 0.015 0.000 1.096 18 F CA 0.673 58.686 58.000 0.022 0.000 1.275 18 F CB -0.110 38.913 39.000 0.040 0.000 1.008 18 F HN 0.107 nan 8.300 nan 0.000 0.480 19 L N 0.615 122.002 121.223 0.273 0.000 2.043 19 L HA -0.278 4.064 4.340 0.002 0.000 0.212 19 L C 2.177 179.122 176.870 0.125 0.000 1.075 19 L CA 1.955 56.882 54.840 0.144 0.000 0.752 19 L CB -0.528 41.567 42.059 0.059 0.000 0.891 19 L HN 0.170 nan 8.230 nan 0.000 0.432 20 E N -1.123 119.140 120.200 0.104 0.000 2.046 20 E HA -0.210 4.141 4.350 0.002 0.000 0.190 20 E C 2.110 178.757 176.600 0.080 0.000 0.982 20 E CA 0.702 57.147 56.400 0.075 0.000 0.800 20 E CB -0.303 29.427 29.700 0.050 0.000 0.756 20 E HN 0.265 nan 8.360 nan 0.000 0.449 21 L N 1.823 123.087 121.223 0.069 0.000 2.010 21 L HA -0.268 4.074 4.340 0.002 0.000 0.219 21 L C 2.185 179.114 176.870 0.099 0.000 1.077 21 L CA 1.847 56.711 54.840 0.040 0.000 0.773 21 L CB -0.898 41.119 42.059 -0.071 0.000 0.892 21 L HN 0.191 nan 8.230 nan 0.000 0.436 22 I N -0.160 120.504 120.570 0.157 0.000 2.091 22 I HA -0.395 3.776 4.170 0.002 0.000 0.239 22 I C 2.624 178.822 176.117 0.135 0.000 1.061 22 I CA 1.903 63.301 61.300 0.163 0.000 1.317 22 I CB -0.566 37.539 38.000 0.175 0.000 1.031 22 I HN 0.311 nan 8.210 nan 0.000 0.401 23 K N 0.721 121.186 120.400 0.108 0.000 2.127 23 K HA -0.318 4.004 4.320 0.002 0.000 0.208 23 K C 1.956 178.628 176.600 0.120 0.000 1.047 23 K CA 2.250 58.593 56.287 0.094 0.000 0.927 23 K CB -0.276 32.265 32.500 0.069 0.000 0.716 23 K HN 0.448 nan 8.250 nan 0.000 0.450 24 D N -0.344 120.128 120.400 0.120 0.000 2.103 24 D HA -0.127 4.515 4.640 0.002 0.000 0.199 24 D C 1.772 178.194 176.300 0.203 0.000 0.978 24 D CA 1.228 55.309 54.000 0.134 0.000 0.829 24 D CB 0.015 40.869 40.800 0.090 0.000 0.981 24 D HN 0.306 nan 8.370 nan 0.000 0.464 25 A N 0.779 123.728 122.820 0.215 0.000 1.917 25 A HA -0.160 4.162 4.320 0.002 0.000 0.219 25 A C 2.613 180.432 177.584 0.392 0.000 1.182 25 A CA 1.725 53.959 52.037 0.328 0.000 0.633 25 A CB -0.867 18.360 19.000 0.380 0.000 0.819 25 A HN 0.266 nan 8.150 nan 0.000 0.448 26 V N -0.403 119.682 119.914 0.285 0.000 2.307 26 V HA -0.221 3.900 4.120 0.002 0.000 0.245 26 V C 3.290 179.552 176.094 0.279 0.000 1.045 26 V CA 2.505 64.963 62.300 0.262 0.000 1.024 26 V CB -1.417 30.497 31.823 0.150 0.000 0.651 26 V HN 0.740 nan 8.190 nan 0.000 0.449 27 R N -0.244 120.389 120.500 0.221 0.000 2.103 27 R HA -0.272 4.069 4.340 0.002 0.000 0.242 27 R C 2.111 178.537 176.300 0.210 0.000 1.142 27 R CA 2.306 58.520 56.100 0.190 0.000 0.960 27 R CB -1.739 28.650 30.300 0.147 0.000 0.858 27 R HN 0.580 nan 8.270 nan 0.000 0.439 28 F N 0.294 120.317 119.950 0.121 0.000 2.065 28 F HA -0.143 4.385 4.527 0.002 0.000 0.298 28 F C 2.064 177.921 175.800 0.096 0.000 1.112 28 F CA 1.895 59.942 58.000 0.078 0.000 1.212 28 F CB -0.740 38.289 39.000 0.049 0.000 0.975 28 F HN 0.272 nan 8.300 nan 0.000 0.476 29 F N 0.944 120.915 119.950 0.035 0.000 2.027 29 F HA -0.347 4.182 4.527 0.002 0.000 0.297 29 F C 2.694 178.410 175.800 -0.139 0.000 1.129 29 F CA 2.509 60.481 58.000 -0.047 0.000 1.195 29 F CB -1.093 37.990 39.000 0.139 0.000 0.960 29 F HN -0.037 nan 8.300 nan 0.000 0.485 30 S N -0.111 115.773 115.700 0.308 0.000 2.421 30 S HA -0.281 4.190 4.470 0.002 0.000 0.239 30 S C 2.030 176.599 174.600 -0.053 0.000 1.054 30 S CA 1.370 59.681 58.200 0.185 0.000 1.035 30 S CB -1.267 62.056 63.200 0.206 0.000 0.840 30 S HN 0.688 nan 8.310 nan 0.000 0.475 31 G N 0.778 109.461 108.800 -0.194 0.000 2.777 31 G HA2 0.089 4.051 3.960 0.002 0.000 0.211 31 G HA3 0.089 4.051 3.960 0.002 0.000 0.211 31 G C 0.611 175.260 174.900 -0.419 0.000 1.149 31 G CA 0.557 45.496 45.100 -0.268 0.000 0.785 31 G HN 0.606 nan 8.290 nan 0.000 0.536 32 T N 0.752 114.934 114.554 -0.620 0.000 2.926 32 T HA 0.408 4.760 4.350 0.002 0.000 0.307 32 T C -2.324 172.087 174.700 -0.482 0.000 1.059 32 T CA -1.448 60.253 62.100 -0.665 0.000 1.122 32 T CB 1.568 69.918 68.868 -0.864 0.000 0.972 32 T HN -0.045 nan 8.240 nan 0.000 0.545 33 P HA 0.200 nan 4.420 nan 0.000 0.269 33 P C -0.570 176.467 177.300 -0.438 0.000 1.209 33 P CA -0.436 62.432 63.100 -0.387 0.000 0.776 33 P CB 0.390 31.880 31.700 -0.349 0.000 0.876 34 V N 4.225 123.863 119.914 -0.459 0.000 2.432 34 V HA 0.214 4.336 4.120 0.002 0.000 0.275 34 V C 0.366 176.140 176.094 -0.533 0.000 1.043 34 V CA -0.069 61.945 62.300 -0.478 0.000 0.925 34 V CB -0.131 31.292 31.823 -0.667 0.000 0.985 34 V HN 0.596 nan 8.190 nan 0.000 0.466 35 H N 1.233 120.228 119.070 -0.125 0.000 2.737 35 H HA 0.596 5.154 4.556 0.002 0.000 0.358 35 H C 0.432 175.752 175.328 -0.014 0.000 1.187 35 H CA -0.288 55.739 56.048 -0.035 0.000 1.221 35 H CB 1.566 31.368 29.762 0.066 0.000 1.799 35 H HN 0.736 nan 8.280 nan 0.000 0.568 36 S N 0.702 116.510 115.700 0.180 0.000 2.608 36 S HA 0.203 4.674 4.470 0.002 0.000 0.261 36 S C -0.323 174.379 174.600 0.169 0.000 1.314 36 S CA -0.749 57.540 58.200 0.148 0.000 0.992 36 S CB 0.625 63.904 63.200 0.131 0.000 0.935 36 S HN 0.393 nan 8.310 nan 0.000 0.564 37 L N 2.332 123.656 121.223 0.168 0.000 2.262 37 L HA 0.612 4.954 4.340 0.002 0.000 0.288 37 L C -2.496 174.433 176.870 0.098 0.000 1.035 37 L CA -2.096 52.829 54.840 0.142 0.000 0.820 37 L CB 0.639 42.806 42.059 0.180 0.000 1.204 37 L HN 0.554 nan 8.230 nan 0.000 0.424 38 P HA 0.509 nan 4.420 nan 0.000 0.279 38 P C -2.812 174.528 177.300 0.068 0.000 1.276 38 P CA -1.971 61.154 63.100 0.043 0.000 0.801 38 P CB -0.174 31.520 31.700 -0.011 0.000 1.127 39 P HA 0.097 nan 4.420 nan 0.000 0.269 39 P C -1.515 175.785 177.300 -0.000 0.000 1.215 39 P CA -0.884 62.239 63.100 0.040 0.000 0.780 39 P CB -0.674 31.056 31.700 0.050 0.000 0.898 40 P HA -0.114 nan 4.420 nan 0.000 0.221 40 P C -0.103 177.195 177.300 -0.003 0.000 1.145 40 P CA 1.561 64.658 63.100 -0.005 0.000 0.795 40 P CB 0.489 32.193 31.700 0.006 0.000 0.775 41 E N -1.014 119.187 120.200 0.001 0.000 2.336 41 E HA 0.451 4.802 4.350 0.002 0.000 0.267 41 E C -0.268 176.386 176.600 0.090 0.000 0.906 41 E CA -1.009 55.414 56.400 0.038 0.000 0.781 41 E CB 2.152 31.880 29.700 0.046 0.000 1.261 41 E HN -0.089 nan 8.360 nan 0.000 0.436 42 R N 0.961 121.486 120.500 0.041 0.000 2.500 42 R HA 0.517 4.858 4.340 0.002 0.000 0.277 42 R C -0.619 175.740 176.300 0.098 0.000 1.026 42 R CA -0.300 55.780 56.100 -0.034 0.000 1.058 42 R CB 0.578 30.806 30.300 -0.120 0.000 1.078 42 R HN 0.368 nan 8.270 nan 0.000 0.509 43 F N -2.030 117.872 119.950 -0.080 0.000 2.664 43 F HA 0.461 4.990 4.527 0.003 0.000 0.317 43 F C -0.761 175.019 175.800 -0.034 0.000 1.108 43 F CA -1.449 56.527 58.000 -0.041 0.000 0.957 43 F CB 1.245 40.235 39.000 -0.017 0.000 1.365 43 F HN 0.210 nan 8.300 nan 0.000 0.475 44 Q N 0.524 120.434 119.800 0.183 0.000 2.214 44 Q HA 0.731 5.072 4.340 0.002 0.000 0.251 44 Q C -0.224 175.917 176.000 0.235 0.000 0.936 44 Q CA -0.603 55.260 55.803 0.099 0.000 0.894 44 Q CB 2.010 30.796 28.738 0.079 0.000 1.252 44 Q HN 1.201 nan 8.270 nan 0.000 0.448 45 G N -0.314 108.583 108.800 0.163 0.000 2.339 45 G HA2 0.375 4.336 3.960 0.002 0.000 0.381 45 G HA3 0.375 4.336 3.960 0.002 0.000 0.381 45 G C -1.902 173.120 174.900 0.203 0.000 1.400 45 G CA -0.425 44.804 45.100 0.215 0.000 1.002 45 G HN 0.704 nan 8.290 nan 0.000 0.633 46 A N -0.826 122.133 122.820 0.232 0.000 2.380 46 A HA 1.199 5.521 4.320 0.002 0.000 0.315 46 A C 0.646 178.452 177.584 0.370 0.000 1.101 46 A CA 0.425 52.612 52.037 0.249 0.000 0.771 46 A CB 1.698 20.812 19.000 0.189 0.000 1.287 46 A HN 2.772 nan 8.150 nan 0.000 0.436 47 G N -1.130 107.920 108.800 0.417 0.000 2.452 47 G HA2 0.521 4.482 3.960 0.002 0.000 0.224 47 G HA3 0.521 4.482 3.960 0.002 0.000 0.224 47 G C -1.506 173.696 174.900 0.503 0.000 1.208 47 G CA 0.266 45.726 45.100 0.599 0.000 0.946 47 G HN 1.340 nan 8.290 nan 0.000 0.481 48 V N 0.457 120.738 119.914 0.611 0.000 2.960 48 V HA 0.928 5.049 4.120 0.002 0.000 0.315 48 V C -0.521 175.939 176.094 0.610 0.000 1.087 48 V CA -0.396 62.152 62.300 0.415 0.000 0.982 48 V CB 1.351 33.401 31.823 0.378 0.000 1.039 48 V HN 1.313 nan 8.190 nan 0.000 0.437 49 F N 0.167 120.370 119.950 0.422 0.000 2.686 49 F HA 0.984 5.512 4.527 0.002 0.000 0.311 49 F C -0.626 175.369 175.800 0.325 0.000 1.128 49 F CA -1.270 57.039 58.000 0.515 0.000 0.946 49 F CB 1.341 40.591 39.000 0.417 0.000 1.336 49 F HN 0.731 nan 8.300 nan 0.000 0.457 50 A N 1.905 125.152 122.820 0.712 0.000 2.475 50 A HA 0.825 5.146 4.320 0.002 0.000 0.301 50 A C -2.284 175.412 177.584 0.186 0.000 1.059 50 A CA -0.727 51.457 52.037 0.245 0.000 0.710 50 A CB 1.633 20.657 19.000 0.040 0.000 1.288 50 A HN 0.727 nan 8.150 nan 0.000 0.408 51 L N 1.622 122.835 121.223 -0.016 0.000 2.329 51 L HA 0.613 4.954 4.340 0.002 0.000 0.279 51 L C -1.101 175.552 176.870 -0.361 0.000 1.014 51 L CA -0.183 54.666 54.840 0.015 0.000 0.814 51 L CB 0.979 43.162 42.059 0.207 0.000 1.257 51 L HN 0.647 nan 8.230 nan 0.000 0.424 52 Y N 2.342 122.696 120.300 0.090 0.000 2.429 52 Y HA 0.491 5.042 4.550 0.003 0.000 0.342 52 Y C -0.752 175.059 175.900 -0.149 0.000 1.004 52 Y CA -0.596 57.494 58.100 -0.017 0.000 1.075 52 Y CB 1.692 40.228 38.460 0.126 0.000 1.214 52 Y HN 0.424 nan 8.280 nan 0.000 0.455 53 Y N 1.510 121.573 120.300 -0.395 0.000 2.377 53 Y HA 0.437 4.989 4.550 0.003 0.000 0.339 53 Y C 0.472 176.190 175.900 -0.303 0.000 1.011 53 Y CA -1.143 56.542 58.100 -0.692 0.000 1.093 53 Y CB 1.816 39.695 38.460 -0.969 0.000 1.201 53 Y HN 0.696 nan 8.280 nan 0.000 0.455 54 T N 0.751 114.825 114.554 -0.801 0.000 3.209 54 T HA 0.413 4.765 4.350 0.002 0.000 0.295 54 T C 0.596 174.779 174.700 -0.861 0.000 0.977 54 T CA 0.082 61.830 62.100 -0.587 0.000 0.922 54 T CB -0.240 68.441 68.868 -0.311 0.000 1.152 54 T HN 0.743 nan 8.240 nan 0.000 0.527 55 G N 0.173 108.019 108.800 -1.589 0.000 2.510 55 G HA2 0.437 4.398 3.960 0.002 0.000 0.280 55 G HA3 0.437 4.398 3.960 0.002 0.000 0.280 55 G C 0.069 174.591 174.900 -0.630 0.000 1.386 55 G CA -0.549 43.918 45.100 -1.055 0.000 1.047 55 G HN 0.485 nan 8.290 nan 0.000 0.527 56 H N -1.611 117.525 119.070 0.110 0.000 2.916 56 H HA 0.100 4.657 4.556 0.002 0.000 0.262 56 H C -0.429 175.046 175.328 0.245 0.000 1.178 56 H CA -0.747 55.395 56.048 0.157 0.000 1.090 56 H CB 0.142 29.945 29.762 0.067 0.000 1.657 56 H HN 0.428 nan 8.280 nan 0.000 0.601 57 Y N 3.603 124.127 120.300 0.374 0.000 2.895 57 Y HA -0.183 4.368 4.550 0.002 0.000 0.334 57 Y C 1.787 177.771 175.900 0.141 0.000 1.261 57 Y CA 0.369 58.604 58.100 0.225 0.000 1.560 57 Y CB 0.920 39.488 38.460 0.180 0.000 1.253 57 Y HN 0.148 nan 8.280 nan 0.000 0.582 58 S N 5.004 120.370 115.700 -0.556 0.000 2.365 58 S HA -0.281 4.190 4.470 0.002 0.000 0.225 58 S C 1.700 176.095 174.600 -0.341 0.000 1.039 58 S CA 1.931 59.907 58.200 -0.372 0.000 1.033 58 S CB -0.779 62.209 63.200 -0.354 0.000 0.887 58 S HN 0.802 nan 8.310 nan 0.000 0.447 59 L N -0.951 119.920 121.223 -0.587 0.000 2.362 59 L HA 0.047 4.388 4.340 0.002 0.000 0.219 59 L C 1.258 178.234 176.870 0.177 0.000 1.134 59 L CA 0.822 55.541 54.840 -0.202 0.000 0.807 59 L CB -0.492 41.452 42.059 -0.192 0.000 0.927 59 L HN 0.344 nan 8.230 nan 0.000 0.447 60 Y N -2.022 118.392 120.300 0.189 0.000 2.696 60 Y HA 0.134 4.685 4.550 0.002 0.000 0.260 60 Y C 1.472 177.537 175.900 0.274 0.000 1.165 60 Y CA -1.230 57.090 58.100 0.366 0.000 1.189 60 Y CB -0.556 38.248 38.460 0.574 0.000 1.180 60 Y HN 0.032 nan 8.280 nan 0.000 0.538 61 D N 0.735 121.240 120.400 0.175 0.000 2.178 61 D HA -0.146 4.496 4.640 0.002 0.000 0.201 61 D C 1.775 178.059 176.300 -0.026 0.000 0.980 61 D CA 1.217 55.284 54.000 0.112 0.000 0.842 61 D CB 0.420 41.252 40.800 0.053 0.000 0.948 61 D HN 0.133 nan 8.370 nan 0.000 0.472 62 E N -0.465 119.554 120.200 -0.301 0.000 2.171 62 E HA -0.208 4.144 4.350 0.002 0.000 0.197 62 E C 1.979 178.464 176.600 -0.191 0.000 0.997 62 E CA 0.731 56.875 56.400 -0.427 0.000 0.810 62 E CB -0.429 28.634 29.700 -1.062 0.000 0.738 62 E HN 0.543 nan 8.360 nan 0.000 0.467 63 Y N 1.098 121.413 120.300 0.025 0.000 2.242 63 Y HA -0.187 4.364 4.550 0.002 0.000 0.291 63 Y C 2.740 178.617 175.900 -0.038 0.000 1.137 63 Y CA 1.376 59.531 58.100 0.093 0.000 1.181 63 Y CB -0.671 37.913 38.460 0.206 0.000 0.989 63 Y HN 0.083 nan 8.280 nan 0.000 0.527 64 S N 0.087 115.810 115.700 0.038 0.000 2.400 64 S HA -0.260 4.212 4.470 0.002 0.000 0.232 64 S C 2.072 176.638 174.600 -0.056 0.000 1.025 64 S CA 1.402 59.530 58.200 -0.121 0.000 0.993 64 S CB -0.402 62.631 63.200 -0.278 0.000 0.808 64 S HN 0.510 nan 8.310 nan 0.000 0.478 65 R N 0.801 121.289 120.500 -0.020 0.000 2.066 65 R HA 0.249 4.590 4.340 0.002 0.000 0.224 65 R C 2.335 178.626 176.300 -0.015 0.000 1.122 65 R CA 1.060 57.148 56.100 -0.021 0.000 0.974 65 R CB -0.363 29.923 30.300 -0.024 0.000 0.871 65 R HN 0.459 nan 8.270 nan 0.000 0.435 66 I N 1.255 121.836 120.570 0.019 0.000 2.208 66 I HA -0.278 3.893 4.170 0.002 0.000 0.245 66 I C 0.637 176.771 176.117 0.027 0.000 1.097 66 I CA 1.594 62.926 61.300 0.054 0.000 1.363 66 I CB -0.179 37.902 38.000 0.135 0.000 1.051 66 I HN 0.283 nan 8.210 nan 0.000 0.413 67 N N 0.052 118.757 118.700 0.008 0.000 2.378 67 N HA 0.066 4.807 4.740 0.002 0.000 0.243 67 N C 1.361 176.735 175.510 -0.226 0.000 1.137 67 N CA -0.243 52.733 53.050 -0.124 0.000 0.862 67 N CB 0.288 38.712 38.487 -0.103 0.000 1.116 67 N HN 0.154 nan 8.380 nan 0.000 0.499 68 R N 1.556 121.968 120.500 -0.146 0.000 2.073 68 R HA -0.021 4.321 4.340 0.002 0.000 0.234 68 R C 1.084 177.277 176.300 -0.178 0.000 1.134 68 R CA 1.586 57.603 56.100 -0.138 0.000 0.952 68 R CB 0.230 30.483 30.300 -0.078 0.000 0.850 68 R HN 0.101 nan 8.270 nan 0.000 0.433 69 K N -1.447 118.848 120.400 -0.174 0.000 2.374 69 K HA 0.379 4.700 4.320 0.002 0.000 0.202 69 K C -0.665 175.803 176.600 -0.220 0.000 1.040 69 K CA 0.375 56.563 56.287 -0.164 0.000 1.085 69 K CB 1.757 34.197 32.500 -0.101 0.000 0.873 69 K HN 0.195 nan 8.250 nan 0.000 0.539 70 A N 0.602 123.228 122.820 -0.323 0.000 2.594 70 A HA 0.424 4.745 4.320 0.002 0.000 0.296 70 A C -1.818 175.493 177.584 -0.455 0.000 1.056 70 A CA -0.805 51.043 52.037 -0.314 0.000 0.693 70 A CB 0.401 19.316 19.000 -0.142 0.000 1.278 70 A HN 0.187 nan 8.150 nan 0.000 0.408 71 Y N 2.814 122.956 120.300 -0.264 0.000 2.570 71 Y HA 0.107 4.658 4.550 0.002 0.000 0.336 71 Y C 1.338 177.024 175.900 -0.357 0.000 1.284 71 Y CA -0.160 57.650 58.100 -0.483 0.000 1.761 71 Y CB -0.145 37.790 38.460 -0.876 0.000 1.724 71 Y HN 0.716 nan 8.280 nan 0.000 0.455 72 N N 0.988 119.669 118.700 -0.033 0.000 2.182 72 N HA -0.017 4.725 4.740 0.002 0.000 0.186 72 N C -0.100 175.505 175.510 0.157 0.000 1.036 72 N CA 0.595 53.691 53.050 0.076 0.000 0.850 72 N CB 0.079 38.616 38.487 0.082 0.000 1.010 72 N HN 0.325 nan 8.380 nan 0.000 0.432 73 L N 3.318 124.688 121.223 0.245 0.000 2.280 73 L HA 0.475 4.816 4.340 0.002 0.000 0.287 73 L C -2.581 174.429 176.870 0.233 0.000 1.023 73 L CA -2.036 52.949 54.840 0.242 0.000 0.819 73 L CB 1.412 43.679 42.059 0.348 0.000 1.212 73 L HN -0.020 nan 8.230 nan 0.000 0.420 74 P HA 0.171 nan 4.420 nan 0.000 0.278 74 P C 0.608 177.746 177.300 -0.271 0.000 1.238 74 P CA -0.165 62.683 63.100 -0.420 0.000 0.794 74 P CB 1.650 32.969 31.700 -0.635 0.000 0.955 75 I N 1.539 121.826 120.570 -0.472 0.000 2.852 75 I HA 0.067 4.239 4.170 0.002 0.000 0.264 75 I C -0.108 175.785 176.117 -0.373 0.000 1.179 75 I CA 0.592 61.506 61.300 -0.643 0.000 1.480 75 I CB 0.198 37.449 38.000 -1.248 0.000 1.111 75 I HN 0.241 nan 8.210 nan 0.000 0.441 76 Y N -0.626 119.470 120.300 -0.340 0.000 2.571 76 Y HA 0.579 5.130 4.550 0.002 0.000 0.341 76 Y C -1.434 174.409 175.900 -0.095 0.000 1.076 76 Y CA -1.083 56.972 58.100 -0.075 0.000 1.029 76 Y CB 1.662 40.219 38.460 0.162 0.000 1.308 76 Y HN -0.368 nan 8.280 nan 0.000 0.461 77 V N 4.299 123.766 119.914 -0.745 0.000 2.638 77 V HA 0.900 5.021 4.120 0.002 0.000 0.306 77 V C -0.142 175.237 176.094 -1.190 0.000 1.052 77 V CA -0.025 61.821 62.300 -0.756 0.000 0.885 77 V CB 1.461 32.995 31.823 -0.481 0.000 0.999 77 V HN 1.024 nan 8.190 nan 0.000 0.424 78 G N 3.517 111.549 108.800 -1.281 0.000 2.866 78 G HA2 0.836 4.797 3.960 0.002 0.000 0.289 78 G HA3 0.836 4.797 3.960 0.002 0.000 0.289 78 G C -1.380 173.011 174.900 -0.848 0.000 1.396 78 G CA -0.716 43.809 45.100 -0.959 0.000 0.848 78 G HN 0.791 nan 8.290 nan 0.000 0.515 79 K N -1.994 118.245 120.400 -0.267 0.000 2.466 79 K HA 0.841 5.162 4.320 0.002 0.000 0.260 79 K C -1.402 175.325 176.600 0.213 0.000 1.011 79 K CA -0.971 55.305 56.287 -0.019 0.000 0.871 79 K CB 2.394 34.875 32.500 -0.032 0.000 1.404 79 K HN 1.130 nan 8.250 nan 0.000 0.450 80 A N 1.418 124.380 122.820 0.238 0.000 2.402 80 A HA 0.509 4.831 4.320 0.002 0.000 0.291 80 A C -1.319 176.359 177.584 0.156 0.000 1.051 80 A CA -0.731 51.429 52.037 0.204 0.000 0.716 80 A CB 1.646 20.783 19.000 0.228 0.000 1.223 80 A HN 0.364 nan 8.150 nan 0.000 0.425 81 V N 4.449 124.426 119.914 0.105 0.000 2.716 81 V HA 0.518 4.639 4.120 0.002 0.000 0.304 81 V C -1.751 174.388 176.094 0.075 0.000 1.053 81 V CA -1.348 61.000 62.300 0.081 0.000 0.984 81 V CB 1.745 33.595 31.823 0.046 0.000 1.021 81 V HN 0.891 nan 8.190 nan 0.000 0.467 82 P HA 0.257 nan 4.420 nan 0.000 0.276 82 P C -0.962 176.361 177.300 0.039 0.000 1.261 82 P CA -0.500 62.635 63.100 0.059 0.000 0.800 82 P CB 0.719 32.458 31.700 0.065 0.000 1.066 83 A N 0.898 123.736 122.820 0.029 0.000 2.544 83 A HA 0.508 4.830 4.320 0.002 0.000 0.301 83 A C 0.703 178.296 177.584 0.016 0.000 1.368 83 A CA 0.221 52.269 52.037 0.018 0.000 1.045 83 A CB -1.420 17.586 19.000 0.011 0.000 1.129 83 A HN 0.626 nan 8.150 nan 0.000 0.540 84 G N -0.133 108.675 108.800 0.014 0.000 2.975 84 G HA2 0.485 4.446 3.960 0.002 0.000 0.299 84 G HA3 0.485 4.446 3.960 0.002 0.000 0.299 84 G C -0.262 174.642 174.900 0.007 0.000 1.587 84 G CA 0.652 45.759 45.100 0.012 0.000 1.052 84 G HN 1.609 nan 8.290 nan 0.000 0.545 85 W N 0.384 121.687 121.300 0.004 0.000 5.565 85 W HA 0.586 5.248 4.660 0.002 0.000 0.159 85 W C 1.058 177.577 176.519 -0.000 0.000 2.343 85 W CA 0.463 57.808 57.345 0.001 0.000 1.917 85 W CB -0.106 29.353 29.460 -0.001 0.000 0.660 85 W HN 1.000 nan 8.180 nan 0.000 1.118 86 R N 1.960 122.460 120.500 -0.001 0.000 2.586 86 R HA 0.500 4.841 4.340 0.002 0.000 0.346 86 R C -0.064 176.236 176.300 0.000 0.000 1.044 86 R CA 1.259 57.359 56.100 -0.001 0.000 1.004 86 R CB -1.479 28.820 30.300 -0.002 0.000 0.968 86 R HN 1.948 nan 8.270 nan 0.000 0.438 87 Q N 0.899 120.699 119.800 0.000 0.000 3.064 87 Q HA 0.630 4.972 4.340 0.002 0.000 0.258 87 Q C 0.849 176.850 176.000 0.001 0.000 0.972 87 Q CA 0.095 55.899 55.803 0.002 0.000 0.761 87 Q CB 0.500 nan 28.738 nan 0.000 1.281 87 Q HN 1.210 nan 8.270 nan 0.000 0.455 88 S N 1.211 116.912 115.700 0.001 0.000 2.343 88 S HA 0.619 5.090 4.470 0.002 0.000 0.155 88 S C 1.025 175.626 174.600 0.001 0.000 1.261 88 S CA 0.589 58.789 58.200 0.000 0.000 2.081 88 S CB 0.485 nan 63.200 nan 0.000 0.460 88 S HN 0.432 nan 8.310 nan 0.000 0.370 89 R N -0.140 120.361 120.500 0.001 0.000 2.584 89 R HA 0.320 4.661 4.340 0.002 0.000 0.218 89 R C 0.834 177.135 176.300 0.002 0.000 1.396 89 R CA 0.488 56.589 56.100 0.002 0.000 1.436 89 R CB -1.036 29.265 30.300 0.002 0.000 1.468 89 R HN 0.541 nan 8.270 nan 0.000 0.776 90 I N 0.416 120.987 120.570 0.001 0.000 2.222 90 I HA 0.218 4.389 4.170 0.002 0.000 0.178 90 I C 1.127 177.245 176.117 0.001 0.000 1.004 90 I CA 1.983 63.284 61.300 0.001 0.000 1.334 90 I CB -0.782 nan 38.000 nan 0.000 1.097 90 I HN 0.493 nan 8.210 nan 0.000 0.406 91 S N -0.503 115.197 115.700 0.001 0.000 2.794 91 S HA 0.541 5.012 4.470 0.002 0.000 0.299 91 S C -0.129 174.473 174.600 0.002 0.000 1.179 91 S CA 0.224 58.424 58.200 0.001 0.000 0.838 91 S CB 0.125 63.325 63.200 -0.000 0.000 1.206 91 S HN 0.812 nan 8.310 nan 0.000 0.523 92 D N 0.573 120.974 120.400 0.002 0.000 2.924 92 D HA 0.331 4.972 4.640 0.002 0.000 0.239 92 D C 0.844 177.145 176.300 0.002 0.000 1.198 92 D CA 0.540 54.542 54.000 0.003 0.000 0.958 92 D CB -1.780 39.022 40.800 0.003 0.000 1.169 92 D HN 0.766 nan 8.370 nan 0.000 0.438 93 H N -1.102 117.969 119.070 0.002 0.000 2.682 93 H HA 0.522 5.079 4.556 0.002 0.000 0.293 93 H C 0.745 176.074 175.328 0.002 0.000 1.080 93 H CA 0.570 56.618 56.048 0.000 0.000 1.189 93 H CB -0.679 29.083 29.762 -0.001 0.000 1.311 93 H HN 0.556 nan 8.280 nan 0.000 0.599 94 E N -0.021 120.182 120.200 0.004 0.000 3.074 94 E HA 0.358 4.709 4.350 0.002 0.000 0.287 94 E C 0.465 177.070 176.600 0.008 0.000 1.194 94 E CA 0.159 56.563 56.400 0.007 0.000 0.836 94 E CB -0.173 29.534 29.700 0.012 0.000 1.468 94 E HN 0.464 nan 8.360 nan 0.000 0.383 95 T N 0.109 114.666 114.554 0.005 0.000 2.671 95 T HA 0.241 4.592 4.350 0.002 0.000 0.250 95 T C 1.734 176.439 174.700 0.008 0.000 1.068 95 T CA 1.832 63.935 62.100 0.006 0.000 1.177 95 T CB -0.052 68.818 68.868 0.003 0.000 0.876 95 T HN 0.834 nan 8.240 nan 0.000 0.405 96 R N 1.258 121.761 120.500 0.005 0.000 2.291 96 R HA 0.764 5.106 4.340 0.002 0.000 0.333 96 R C 0.386 176.689 176.300 0.005 0.000 1.082 96 R CA 0.285 56.389 56.100 0.007 0.000 0.948 96 R CB -1.237 29.064 30.300 0.001 0.000 1.009 96 R HN 0.689 nan 8.270 nan 0.000 0.460 97 A N 2.139 124.967 122.820 0.013 0.000 2.281 97 A HA 0.638 4.960 4.320 0.002 0.000 0.271 97 A C 1.254 178.843 177.584 0.008 0.000 1.196 97 A CA 0.158 52.203 52.037 0.015 0.000 0.807 97 A CB -0.108 nan 19.000 nan 0.000 1.138 97 A HN 1.508 nan 8.150 nan 0.000 0.506 98 G N -1.045 107.761 108.800 0.011 0.000 2.414 98 G HA2 0.377 4.338 3.960 0.002 0.000 0.236 98 G HA3 0.377 4.338 3.960 0.002 0.000 0.236 98 G C 0.247 175.138 174.900 -0.015 0.000 1.293 98 G CA 0.315 45.414 45.100 -0.001 0.000 0.869 98 G HN 0.663 nan 8.290 nan 0.000 0.556 99 S N 0.789 116.453 115.700 -0.061 0.000 2.581 99 S HA 0.088 4.559 4.470 0.002 0.000 0.245 99 S C 1.621 176.123 174.600 -0.163 0.000 1.115 99 S CA -0.415 57.702 58.200 -0.139 0.000 1.093 99 S CB 0.353 63.441 63.200 -0.187 0.000 0.853 99 S HN 0.831 nan 8.310 nan 0.000 0.479 100 E N 0.785 120.943 120.200 -0.069 0.000 2.204 100 E HA -0.120 4.231 4.350 0.002 0.000 0.194 100 E C 1.727 178.314 176.600 -0.023 0.000 0.989 100 E CA 0.625 57.002 56.400 -0.037 0.000 0.824 100 E CB -0.261 29.449 29.700 0.017 0.000 0.756 100 E HN 0.491 nan 8.360 nan 0.000 0.477 101 L N 1.760 122.972 121.223 -0.018 0.000 2.102 101 L HA -0.029 4.312 4.340 0.002 0.000 0.202 101 L C 2.629 179.387 176.870 -0.187 0.000 1.076 101 L CA 1.985 56.860 54.840 0.058 0.000 0.761 101 L CB -0.741 41.470 42.059 0.252 0.000 0.921 101 L HN 0.159 nan 8.230 nan 0.000 0.444 102 S N -0.361 114.968 115.700 -0.618 0.000 2.370 102 S HA -0.254 4.218 4.470 0.002 0.000 0.226 102 S C 1.751 176.073 174.600 -0.465 0.000 1.033 102 S CA 1.986 59.612 58.200 -0.958 0.000 1.011 102 S CB -0.810 61.402 63.200 -1.646 0.000 0.852 102 S HN 0.703 nan 8.310 nan 0.000 0.457 103 N N 0.752 119.252 118.700 -0.332 0.000 2.039 103 N HA -0.112 4.629 4.740 0.002 0.000 0.193 103 N C 2.093 177.489 175.510 -0.189 0.000 1.044 103 N CA 1.417 54.332 53.050 -0.225 0.000 0.847 103 N CB -0.272 38.109 38.487 -0.175 0.000 1.030 103 N HN 0.335 nan 8.380 nan 0.000 0.422 104 R N 1.128 121.550 120.500 -0.129 0.000 2.119 104 R HA -0.111 4.230 4.340 0.002 0.000 0.246 104 R C 1.972 178.207 176.300 -0.108 0.000 1.146 104 R CA 1.318 57.372 56.100 -0.076 0.000 0.962 104 R CB -0.383 30.000 30.300 0.138 0.000 0.863 104 R HN 0.296 nan 8.270 nan 0.000 0.442 105 I N -0.330 120.117 120.570 -0.204 0.000 2.252 105 I HA -0.261 3.910 4.170 0.002 0.000 0.245 105 I C 2.338 178.363 176.117 -0.154 0.000 1.102 105 I CA 1.344 62.457 61.300 -0.312 0.000 1.385 105 I CB -0.182 37.598 38.000 -0.365 0.000 1.064 105 I HN 0.187 nan 8.210 nan 0.000 0.414 106 R N 0.639 121.039 120.500 -0.167 0.000 2.075 106 R HA -0.160 4.181 4.340 0.002 0.000 0.232 106 R C 2.606 178.831 176.300 -0.126 0.000 1.126 106 R CA 1.699 57.723 56.100 -0.128 0.000 0.963 106 R CB -0.670 29.545 30.300 -0.141 0.000 0.858 106 R HN 0.447 nan 8.270 nan 0.000 0.435 107 E N 0.985 121.068 120.200 -0.196 0.000 2.085 107 E HA -0.212 4.140 4.350 0.002 0.000 0.194 107 E C 1.727 178.168 176.600 -0.266 0.000 0.994 107 E CA 1.601 57.843 56.400 -0.264 0.000 0.801 107 E CB -0.839 28.624 29.700 -0.394 0.000 0.743 107 E HN 0.505 nan 8.360 nan 0.000 0.453 108 H N -0.237 118.745 119.070 -0.147 0.000 2.389 108 H HA -0.009 4.549 4.556 0.002 0.000 0.299 108 H C 2.619 177.962 175.328 0.025 0.000 1.081 108 H CA 1.267 57.254 56.048 -0.102 0.000 1.345 108 H CB -0.571 29.176 29.762 -0.025 0.000 1.393 108 H HN 0.497 nan 8.280 nan 0.000 0.520 109 G N 0.865 109.713 108.800 0.081 0.000 2.459 109 G HA2 -0.262 3.699 3.960 0.002 0.000 0.217 109 G HA3 -0.262 3.699 3.960 0.002 0.000 0.217 109 G C 1.956 176.867 174.900 0.018 0.000 1.183 109 G CA 0.466 45.585 45.100 0.031 0.000 0.776 109 G HN 0.301 nan 8.290 nan 0.000 0.552 110 R N 0.076 120.571 120.500 -0.008 0.000 2.096 110 R HA -0.112 4.229 4.340 0.002 0.000 0.240 110 R C 2.541 178.854 176.300 0.022 0.000 1.139 110 R CA 1.491 57.586 56.100 -0.009 0.000 0.952 110 R CB -0.316 29.960 30.300 -0.040 0.000 0.854 110 R HN 0.263 nan 8.270 nan 0.000 0.436 111 N N 0.645 119.365 118.700 0.032 0.000 2.104 111 N HA -0.167 4.574 4.740 0.002 0.000 0.190 111 N C 1.794 177.420 175.510 0.192 0.000 1.024 111 N CA 1.274 54.383 53.050 0.099 0.000 0.853 111 N CB -0.202 38.319 38.487 0.058 0.000 1.008 111 N HN 0.233 nan 8.380 nan 0.000 0.424 112 I N 0.839 121.507 120.570 0.163 0.000 2.252 112 I HA -0.201 3.970 4.170 0.002 0.000 0.245 112 I C 2.153 178.293 176.117 0.039 0.000 1.102 112 I CA 0.884 62.231 61.300 0.078 0.000 1.385 112 I CB -0.184 37.707 38.000 -0.182 0.000 1.064 112 I HN 0.059 nan 8.210 nan 0.000 0.414 113 A N 0.297 123.137 122.820 0.032 0.000 2.019 113 A HA -0.204 4.118 4.320 0.002 0.000 0.219 113 A C 2.213 179.816 177.584 0.033 0.000 1.164 113 A CA 1.434 53.490 52.037 0.032 0.000 0.644 113 A CB -0.417 18.599 19.000 0.027 0.000 0.805 113 A HN 0.332 nan 8.150 nan 0.000 0.449 114 K N 0.225 120.650 120.400 0.041 0.000 2.439 114 K HA -0.021 4.300 4.320 0.002 0.000 0.197 114 K C 0.649 177.258 176.600 0.014 0.000 1.041 114 K CA 0.827 57.131 56.287 0.029 0.000 0.970 114 K CB -0.245 32.275 32.500 0.034 0.000 0.773 114 K HN 0.700 nan 8.250 nan 0.000 0.479 115 T N -1.289 113.275 114.554 0.017 0.000 2.898 115 T HA 0.026 4.377 4.350 0.002 0.000 0.301 115 T C 1.206 175.886 174.700 -0.032 0.000 1.049 115 T CA -0.308 61.769 62.100 -0.038 0.000 1.095 115 T CB 1.600 70.406 68.868 -0.104 0.000 0.976 115 T HN 0.069 nan 8.240 nan 0.000 0.539 116 S N 0.620 116.291 115.700 -0.049 0.000 2.524 116 S HA -0.015 4.456 4.470 0.002 0.000 0.216 116 S C 1.149 175.739 174.600 -0.015 0.000 0.987 116 S CA 0.098 58.285 58.200 -0.022 0.000 0.909 116 S CB -0.466 62.721 63.200 -0.021 0.000 0.781 116 S HN 0.888 nan 8.310 nan 0.000 0.521 117 N N 0.682 119.341 118.700 -0.069 0.000 2.177 117 N HA 0.313 5.055 4.740 0.002 0.000 0.218 117 N C -0.396 175.017 175.510 -0.162 0.000 1.182 117 N CA -0.341 52.652 53.050 -0.096 0.000 0.882 117 N CB -0.055 38.342 38.487 -0.149 0.000 1.052 117 N HN 0.381 nan 8.380 nan 0.000 0.519 118 L N -0.055 121.122 121.223 -0.077 0.000 2.381 118 L HA 0.433 4.774 4.340 0.002 0.000 0.268 118 L C -0.903 176.085 176.870 0.196 0.000 0.997 118 L CA -0.813 54.075 54.840 0.082 0.000 0.818 118 L CB 2.462 44.542 42.059 0.035 0.000 1.310 118 L HN 0.045 nan 8.230 nan 0.000 0.416 119 D N 2.164 122.774 120.400 0.351 0.000 2.303 119 D HA 0.130 4.771 4.640 0.002 0.000 0.236 119 D C 0.609 177.143 176.300 0.390 0.000 1.068 119 D CA -0.519 53.656 54.000 0.292 0.000 0.830 119 D CB 2.240 43.189 40.800 0.248 0.000 1.109 119 D HN 0.385 nan 8.370 nan 0.000 0.496 120 L N 4.111 125.481 121.223 0.245 0.000 2.261 120 L HA -0.135 4.207 4.340 0.002 0.000 0.216 120 L C 2.082 179.135 176.870 0.305 0.000 1.114 120 L CA 1.408 56.391 54.840 0.238 0.000 0.777 120 L CB -0.241 41.883 42.059 0.107 0.000 0.910 120 L HN 0.576 nan 8.230 nan 0.000 0.440 121 C N -0.454 118.989 119.300 0.238 0.000 2.437 121 C HA -0.057 4.404 4.460 0.002 0.000 0.283 121 C C 1.673 176.775 174.990 0.186 0.000 1.424 121 C CA 0.331 59.459 59.018 0.184 0.000 1.782 121 C CB -1.083 26.734 27.740 0.128 0.000 1.833 121 C HN 0.503 nan 8.230 nan 0.000 0.532 122 D N -0.510 120.042 120.400 0.255 0.000 2.325 122 D HA 0.192 4.833 4.640 0.002 0.000 0.225 122 D C -0.041 176.210 176.300 -0.082 0.000 1.096 122 D CA 0.437 54.454 54.000 0.028 0.000 0.844 122 D CB 0.050 40.821 40.800 -0.049 0.000 0.925 122 D HN 0.388 nan 8.370 nan 0.000 0.513 123 F N -0.160 119.871 119.950 0.135 0.000 2.561 123 F HA 0.418 4.947 4.527 0.003 0.000 0.321 123 F C 0.606 176.485 175.800 0.131 0.000 1.065 123 F CA -0.623 57.473 58.000 0.160 0.000 0.934 123 F CB 1.938 41.040 39.000 0.170 0.000 1.215 123 F HN -0.419 nan 8.300 nan 0.000 0.471 124 S N 0.112 116.002 115.700 0.316 0.000 2.618 124 S HA 0.757 5.229 4.470 0.002 0.000 0.277 124 S C -1.426 173.342 174.600 0.280 0.000 1.138 124 S CA -0.799 57.505 58.200 0.173 0.000 0.844 124 S CB 1.849 64.981 63.200 -0.114 0.000 1.127 124 S HN 0.832 nan 8.310 nan 0.000 0.474 125 C N 0.566 120.006 119.300 0.233 0.000 3.090 125 C HA 0.830 5.291 4.460 0.002 0.000 0.305 125 C C -0.885 174.294 174.990 0.315 0.000 1.292 125 C CA -1.009 58.218 59.018 0.348 0.000 1.482 125 C CB 1.117 29.047 27.740 0.318 0.000 1.897 125 C HN 0.916 nan 8.230 nan 0.000 0.469 126 R N 0.706 121.453 120.500 0.412 0.000 2.711 126 R HA 0.850 5.192 4.340 0.002 0.000 0.284 126 R C -1.256 175.199 176.300 0.258 0.000 0.968 126 R CA -0.243 55.935 56.100 0.130 0.000 0.924 126 R CB 2.037 32.315 30.300 -0.037 0.000 1.162 126 R HN 0.865 nan 8.270 nan 0.000 0.465 127 F N -1.430 118.450 119.950 -0.117 0.000 2.631 127 F HA 0.689 5.218 4.527 0.003 0.000 0.308 127 F C -1.588 174.165 175.800 -0.078 0.000 1.097 127 F CA -1.105 56.942 58.000 0.079 0.000 0.952 127 F CB 1.278 40.433 39.000 0.258 0.000 1.307 127 F HN 0.098 nan 8.300 nan 0.000 0.450 128 V N 3.355 123.467 119.914 0.330 0.000 2.623 128 V HA 0.443 4.565 4.120 0.002 0.000 0.304 128 V C -0.479 175.751 176.094 0.226 0.000 1.054 128 V CA -0.684 61.693 62.300 0.129 0.000 0.882 128 V CB 1.864 33.789 31.823 0.170 0.000 1.002 128 V HN 0.748 nan 8.190 nan 0.000 0.424 129 I N 4.992 125.616 120.570 0.091 0.000 2.315 129 I HA 0.418 4.589 4.170 0.002 0.000 0.291 129 I C -0.832 175.208 176.117 -0.128 0.000 1.006 129 I CA 0.085 61.475 61.300 0.151 0.000 1.265 129 I CB 0.804 38.927 38.000 0.205 0.000 1.387 129 I HN 0.421 nan 8.210 nan 0.000 0.475 130 F N 5.373 125.428 119.950 0.175 0.000 2.388 130 F HA 0.388 4.917 4.527 0.002 0.000 0.358 130 F C 0.581 176.436 175.800 0.093 0.000 1.122 130 F CA -0.693 57.374 58.000 0.112 0.000 1.056 130 F CB 0.841 39.907 39.000 0.110 0.000 1.155 130 F HN 0.416 nan 8.300 nan 0.000 0.461 131 E N 2.051 122.359 120.200 0.180 0.000 2.250 131 E HA 0.708 5.059 4.350 0.002 0.000 0.265 131 E C 0.521 177.188 176.600 0.111 0.000 1.033 131 E CA -0.501 55.977 56.400 0.129 0.000 0.888 131 E CB 1.601 31.348 29.700 0.078 0.000 1.151 131 E HN 0.741 nan 8.360 nan 0.000 0.412 132 A N 1.188 124.059 122.820 0.085 0.000 5.479 132 A HA -0.335 3.987 4.320 0.002 0.000 0.301 132 A C 1.563 179.184 177.584 0.062 0.000 1.961 132 A CA 2.039 54.113 52.037 0.061 0.000 0.716 132 A CB -2.538 16.488 19.000 0.044 0.000 1.266 132 A HN 0.906 nan 8.150 nan 0.000 0.372 133 T N -1.357 113.225 114.554 0.046 0.000 2.962 133 T HA 0.234 4.585 4.350 0.002 0.000 0.270 133 T C 1.891 176.622 174.700 0.050 0.000 1.088 133 T CA 1.859 63.983 62.100 0.039 0.000 1.127 133 T CB -0.862 68.020 68.868 0.023 0.000 0.883 133 T HN 2.003 nan 8.240 nan 0.000 0.493 134 G N 1.687 110.532 108.800 0.075 0.000 2.625 134 G HA2 -0.090 3.871 3.960 0.002 0.000 0.214 134 G HA3 -0.090 3.871 3.960 0.002 0.000 0.214 134 G C 1.711 176.691 174.900 0.133 0.000 1.132 134 G CA 0.775 45.942 45.100 0.113 0.000 0.782 134 G HN 0.674 nan 8.290 nan 0.000 0.538 135 S N 0.902 116.674 115.700 0.119 0.000 2.428 135 S HA -0.086 4.385 4.470 0.002 0.000 0.230 135 S C 1.636 176.240 174.600 0.006 0.000 1.014 135 S CA 1.069 59.326 58.200 0.094 0.000 0.957 135 S CB -0.094 63.173 63.200 0.112 0.000 0.784 135 S HN 0.236 nan 8.310 nan 0.000 0.499 136 D N 1.640 122.050 120.400 0.017 0.000 2.203 136 D HA -0.114 4.527 4.640 0.002 0.000 0.199 136 D C 1.570 177.861 176.300 -0.015 0.000 0.997 136 D CA 1.125 55.132 54.000 0.011 0.000 0.863 136 D CB -0.347 40.475 40.800 0.036 0.000 0.928 136 D HN 0.412 nan 8.370 nan 0.000 0.458 137 M N -0.258 119.302 119.600 -0.066 0.000 2.562 137 M HA 0.006 4.487 4.480 0.002 0.000 0.257 137 M C 1.693 177.814 176.300 -0.298 0.000 1.099 137 M CA 0.223 55.444 55.300 -0.131 0.000 1.099 137 M CB 0.260 32.739 32.600 -0.202 0.000 1.427 137 M HN 0.023 nan 8.290 nan 0.000 0.489 138 I N -0.927 119.447 120.570 -0.325 0.000 2.099 138 I HA -0.320 3.852 4.170 0.002 0.000 0.239 138 I C 2.329 178.307 176.117 -0.232 0.000 1.066 138 I CA 1.283 62.347 61.300 -0.393 0.000 1.324 138 I CB -0.701 37.198 38.000 -0.168 0.000 1.037 138 I HN 0.197 nan 8.210 nan 0.000 0.401 139 S N 0.212 115.832 115.700 -0.133 0.000 2.380 139 S HA -0.235 4.237 4.470 0.002 0.000 0.229 139 S C 2.001 176.541 174.600 -0.100 0.000 1.043 139 S CA 2.211 60.352 58.200 -0.099 0.000 1.038 139 S CB -0.399 62.759 63.200 -0.069 0.000 0.872 139 S HN 0.493 nan 8.310 nan 0.000 0.456 140 T N 1.417 115.913 114.554 -0.097 0.000 2.737 140 T HA -0.023 4.328 4.350 0.002 0.000 0.265 140 T C 1.914 176.574 174.700 -0.067 0.000 1.038 140 T CA 1.179 63.240 62.100 -0.065 0.000 1.144 140 T CB -0.306 68.549 68.868 -0.020 0.000 0.866 140 T HN 0.198 nan 8.240 nan 0.000 0.434 141 V N 1.519 121.373 119.914 -0.100 0.000 2.295 141 V HA -0.182 3.939 4.120 0.002 0.000 0.246 141 V C 2.516 178.561 176.094 -0.083 0.000 1.049 141 V CA 2.001 64.267 62.300 -0.057 0.000 1.024 141 V CB -0.606 31.196 31.823 -0.034 0.000 0.648 141 V HN 0.575 nan 8.190 nan 0.000 0.447 142 E N 0.551 120.680 120.200 -0.118 0.000 2.048 142 E HA -0.312 4.039 4.350 0.002 0.000 0.202 142 E C 2.206 178.725 176.600 -0.135 0.000 1.021 142 E CA 1.925 58.234 56.400 -0.152 0.000 0.825 142 E CB -0.313 29.291 29.700 -0.161 0.000 0.756 142 E HN 0.541 nan 8.360 nan 0.000 0.454 143 A N 1.077 123.835 122.820 -0.103 0.000 1.902 143 A HA -0.113 4.209 4.320 0.002 0.000 0.217 143 A C 2.422 179.962 177.584 -0.073 0.000 1.181 143 A CA 2.052 54.039 52.037 -0.083 0.000 0.623 143 A CB -0.852 18.108 19.000 -0.067 0.000 0.818 143 A HN 0.472 nan 8.150 nan 0.000 0.443 144 A N -0.389 122.393 122.820 -0.064 0.000 1.902 144 A HA -0.046 4.276 4.320 0.002 0.000 0.217 144 A C 2.165 179.705 177.584 -0.074 0.000 1.181 144 A CA 1.505 53.510 52.037 -0.055 0.000 0.623 144 A CB -0.555 18.430 19.000 -0.026 0.000 0.818 144 A HN 0.477 nan 8.150 nan 0.000 0.443 145 L N -0.751 120.421 121.223 -0.085 0.000 2.093 145 L HA -0.109 4.232 4.340 0.002 0.000 0.208 145 L C 2.345 179.203 176.870 -0.019 0.000 1.085 145 L CA 0.983 55.782 54.840 -0.068 0.000 0.755 145 L CB -0.351 41.594 42.059 -0.190 0.000 0.904 145 L HN 0.375 nan 8.230 nan 0.000 0.435 146 I N -0.516 120.012 120.570 -0.069 0.000 2.546 146 I HA -0.256 3.916 4.170 0.002 0.000 0.255 146 I C 2.594 178.695 176.117 -0.026 0.000 1.163 146 I CA 1.045 62.319 61.300 -0.044 0.000 1.457 146 I CB -0.180 37.774 38.000 -0.077 0.000 1.092 146 I HN 0.220 nan 8.210 nan 0.000 0.434 147 K N 1.380 121.746 120.400 -0.056 0.000 2.076 147 K HA -0.080 4.241 4.320 0.002 0.000 0.204 147 K C 2.158 178.702 176.600 -0.092 0.000 1.051 147 K CA 1.135 57.388 56.287 -0.056 0.000 0.949 147 K CB 0.072 32.538 32.500 -0.057 0.000 0.726 147 K HN 0.193 nan 8.250 nan 0.000 0.443 148 I N 0.097 120.564 120.570 -0.172 0.000 2.179 148 I HA -0.286 3.885 4.170 0.002 0.000 0.242 148 I C 1.623 177.502 176.117 -0.395 0.000 1.088 148 I CA 1.438 62.532 61.300 -0.344 0.000 1.357 148 I CB -0.131 37.536 38.000 -0.555 0.000 1.051 148 I HN 0.177 nan 8.210 nan 0.000 0.409 149 Y N 0.207 120.509 120.300 0.002 0.000 2.509 149 Y HA 0.148 4.700 4.550 0.002 0.000 0.270 149 Y C 0.741 176.683 175.900 0.070 0.000 1.103 149 Y CA -0.448 57.673 58.100 0.035 0.000 1.278 149 Y CB -0.113 38.362 38.460 0.025 0.000 1.087 149 Y HN -0.046 nan 8.280 nan 0.000 0.542 150 K N -0.063 120.435 120.400 0.164 0.000 3.278 150 K HA -0.187 4.135 4.320 0.002 0.000 0.270 150 K C -2.872 173.864 176.600 0.226 0.000 0.955 150 K CA -0.039 56.352 56.287 0.173 0.000 0.723 150 K CB -1.336 31.272 32.500 0.180 0.000 1.382 150 K HN 0.204 nan 8.250 nan 0.000 0.461 151 P HA -0.091 nan 4.420 nan 0.000 0.263 151 P C 0.926 178.209 177.300 -0.029 0.000 1.195 151 P CA -0.222 62.918 63.100 0.067 0.000 0.762 151 P CB 0.688 32.384 31.700 -0.006 0.000 0.799 152 L N 4.588 125.654 121.223 -0.261 0.000 2.030 152 L HA -0.207 4.134 4.340 0.002 0.000 0.222 152 L C 1.440 178.388 176.870 0.129 0.000 1.082 152 L CA 2.200 56.793 54.840 -0.411 0.000 0.785 152 L CB -1.142 40.622 42.059 -0.491 0.000 0.895 152 L HN 0.416 nan 8.230 nan 0.000 0.439 153 W N -0.309 121.006 121.300 0.024 0.000 2.611 153 W HA -0.045 4.617 4.660 0.003 0.000 0.251 153 W C 2.355 179.035 176.519 0.269 0.000 1.265 153 W CA 0.619 58.079 57.345 0.192 0.000 1.295 153 W CB -1.127 28.450 29.460 0.195 0.000 1.129 153 W HN 0.354 nan 8.180 nan 0.000 0.630 154 N N -1.088 117.838 118.700 0.377 0.000 2.388 154 N HA -0.047 4.695 4.740 0.002 0.000 0.176 154 N C 1.608 177.207 175.510 0.149 0.000 1.062 154 N CA 1.812 54.997 53.050 0.226 0.000 0.895 154 N CB 0.101 38.626 38.487 0.062 0.000 1.018 154 N HN 0.210 nan 8.380 nan 0.000 0.456 155 T N -3.728 110.900 114.554 0.123 0.000 2.954 155 T HA 0.245 4.596 4.350 0.002 0.000 0.252 155 T C 1.551 176.305 174.700 0.090 0.000 0.983 155 T CA 0.031 62.186 62.100 0.092 0.000 0.941 155 T CB 0.181 69.101 68.868 0.086 0.000 1.141 155 T HN -0.148 nan 8.240 nan 0.000 0.500 156 V N 0.290 120.255 119.914 0.084 0.000 3.058 156 V HA 0.410 4.532 4.120 0.002 0.000 0.233 156 V C 0.414 176.593 176.094 0.142 0.000 1.255 156 V CA -0.104 62.247 62.300 0.085 0.000 1.267 156 V CB 1.114 32.939 31.823 0.003 0.000 1.049 156 V HN 0.300 nan 8.190 nan 0.000 0.486 157 V N 4.040 124.080 119.914 0.209 0.000 2.266 157 V HA 0.414 4.536 4.120 0.002 0.000 0.266 157 V C -0.900 175.359 176.094 0.275 0.000 1.036 157 V CA -0.770 61.678 62.300 0.247 0.000 0.828 157 V CB 0.524 32.547 31.823 0.333 0.000 1.081 157 V HN 0.659 nan 8.190 nan 0.000 0.449 158 D N 1.785 122.319 120.400 0.223 0.000 2.437 158 D HA 0.751 5.392 4.640 0.002 0.000 0.259 158 D C 1.083 177.509 176.300 0.211 0.000 1.118 158 D CA -0.009 54.122 54.000 0.218 0.000 1.017 158 D CB 1.728 42.639 40.800 0.185 0.000 1.120 158 D HN 0.520 nan 8.370 nan 0.000 0.541 159 G N -1.262 107.636 108.800 0.163 0.000 2.336 159 G HA2 -0.281 3.680 3.960 0.002 0.000 0.194 159 G HA3 -0.281 3.680 3.960 0.002 0.000 0.194 159 G C 0.622 175.533 174.900 0.019 0.000 0.999 159 G CA 0.015 45.207 45.100 0.154 0.000 0.669 159 G HN 0.407 nan 8.290 nan 0.000 0.482 160 F N 2.800 122.469 119.950 -0.467 0.000 2.202 160 F HA 0.146 4.675 4.527 0.002 0.000 0.301 160 F C 2.204 177.705 175.800 -0.499 0.000 1.082 160 F CA 2.368 59.733 58.000 -1.059 0.000 1.313 160 F CB -0.341 37.685 39.000 -1.623 0.000 1.024 160 F HN 0.188 nan 8.300 nan 0.000 0.495 161 G N -0.169 108.476 108.800 -0.258 0.000 2.848 161 G HA2 -0.115 3.846 3.960 0.002 0.000 0.208 161 G HA3 -0.115 3.846 3.960 0.002 0.000 0.208 161 G C 0.142 174.982 174.900 -0.100 0.000 1.152 161 G CA -0.300 44.738 45.100 -0.102 0.000 0.789 161 G HN 0.362 nan 8.290 nan 0.000 0.531 162 N N 0.550 119.208 118.700 -0.070 0.000 2.430 162 N HA 0.225 4.967 4.740 0.002 0.000 0.265 162 N C -0.109 175.377 175.510 -0.040 0.000 1.100 162 N CA -0.259 52.761 53.050 -0.048 0.000 0.961 162 N CB 0.600 39.152 38.487 0.108 0.000 1.075 162 N HN 0.401 nan 8.380 nan 0.000 0.478 163 H N -0.094 118.812 119.070 -0.274 0.000 2.671 163 H HA 0.018 4.575 4.556 0.002 0.000 0.372 163 H C 0.818 175.645 175.328 -0.834 0.000 1.227 163 H CA -0.494 55.312 56.048 -0.403 0.000 1.426 163 H CB 0.628 30.201 29.762 -0.314 0.000 1.480 163 H HN 0.414 nan 8.280 nan 0.000 0.611 164 T N 1.368 115.323 114.554 -0.998 0.000 2.905 164 T HA -0.031 4.320 4.350 0.002 0.000 0.299 164 T C -1.598 172.615 174.700 -0.811 0.000 1.024 164 T CA -1.194 59.915 62.100 -1.652 0.000 1.151 164 T CB 0.274 68.535 68.868 -1.011 0.000 0.987 164 T HN 0.441 nan 8.240 nan 0.000 0.535 165 P HA 0.238 nan 4.420 nan 0.000 0.233 165 P C 0.802 178.010 177.300 -0.153 0.000 1.167 165 P CA 0.890 63.815 63.100 -0.290 0.000 0.770 165 P CB -0.444 31.169 31.700 -0.144 0.000 0.837 166 G N -0.369 108.347 108.800 -0.139 0.000 2.733 166 G HA2 0.079 4.041 3.960 0.002 0.000 0.686 166 G HA3 0.079 4.041 3.960 0.002 0.000 0.686 166 G C -0.041 174.893 174.900 0.057 0.000 1.373 166 G CA -0.776 44.300 45.100 -0.041 0.000 0.838 166 G HN 0.340 nan 8.290 nan 0.000 0.588 167 A N 0.081 122.942 122.820 0.069 0.000 2.583 167 A HA 0.628 4.949 4.320 0.002 0.000 0.231 167 A C 2.234 179.910 177.584 0.152 0.000 1.065 167 A CA 2.589 54.699 52.037 0.122 0.000 0.760 167 A CB -0.122 18.912 19.000 0.057 0.000 1.001 167 A HN 3.041 nan 8.150 nan 0.000 0.509 168 G N 0.907 109.870 108.800 0.272 0.000 2.241 168 G HA2 -0.246 3.715 3.960 0.002 0.000 0.244 168 G HA3 -0.246 3.715 3.960 0.002 0.000 0.244 168 G C 0.683 175.624 174.900 0.068 0.000 0.998 168 G CA 0.629 45.824 45.100 0.158 0.000 0.621 168 G HN 0.937 nan 8.290 nan 0.000 0.519 169 R N -0.316 120.229 120.500 0.075 0.000 2.592 169 R HA 0.288 4.630 4.340 0.002 0.000 0.439 169 R C 1.671 177.952 176.300 -0.032 0.000 0.995 169 R CA 0.299 56.375 56.100 -0.040 0.000 1.141 169 R CB -0.195 30.087 30.300 -0.028 0.000 1.495 169 R HN 0.496 nan 8.270 nan 0.000 0.579 170 F N -0.843 119.129 119.950 0.037 0.000 2.546 170 F HA 0.176 4.704 4.527 0.001 0.000 0.298 170 F C 1.804 177.645 175.800 0.067 0.000 1.120 170 F CA 0.597 58.635 58.000 0.063 0.000 1.456 170 F CB -0.122 38.911 39.000 0.055 0.000 1.088 170 F HN -0.104 nan 8.300 nan 0.000 0.572 171 A N 0.902 123.271 122.820 -0.752 0.000 2.119 171 A HA -0.038 4.284 4.320 0.002 0.000 0.217 171 A C 1.463 178.947 177.584 -0.167 0.000 1.153 171 A CA 0.369 52.075 52.037 -0.550 0.000 0.692 171 A CB -0.816 17.776 19.000 -0.681 0.000 0.799 171 A HN 0.677 nan 8.150 nan 0.000 0.458 172 Q N -0.537 119.207 119.800 -0.094 0.000 2.492 172 Q HA 0.532 4.874 4.340 0.002 0.000 0.238 172 Q C 0.033 176.075 176.000 0.070 0.000 1.045 172 Q CA -0.159 55.643 55.803 -0.002 0.000 0.934 172 Q CB 0.512 29.258 28.738 0.013 0.000 1.276 172 Q HN 0.263 nan 8.270 nan 0.000 0.521 173 A N 1.853 124.725 122.820 0.085 0.000 2.363 173 A HA 0.247 4.568 4.320 0.002 0.000 0.270 173 A C -0.074 177.601 177.584 0.152 0.000 1.121 173 A CA -0.683 51.433 52.037 0.131 0.000 0.800 173 A CB 0.331 19.406 19.000 0.126 0.000 1.052 173 A HN 0.775 nan 8.150 nan 0.000 0.493 174 K N 2.356 122.845 120.400 0.149 0.000 2.448 174 K HA 0.172 4.493 4.320 0.002 0.000 0.278 174 K C 0.416 177.079 176.600 0.105 0.000 1.009 174 K CA 0.429 56.776 56.287 0.100 0.000 0.995 174 K CB 0.363 32.838 32.500 -0.042 0.000 0.917 174 K HN 0.766 nan 8.250 nan 0.000 0.481 175 S N 2.186 117.968 115.700 0.137 0.000 2.612 175 S HA -0.034 4.438 4.470 0.002 0.000 0.253 175 S C 0.421 175.089 174.600 0.114 0.000 1.346 175 S CA 0.045 58.334 58.200 0.149 0.000 0.976 175 S CB 0.679 64.000 63.200 0.201 0.000 0.949 175 S HN 0.711 nan 8.310 nan 0.000 0.584 176 D N -0.403 120.078 120.400 0.134 0.000 2.194 176 D HA 0.029 4.670 4.640 0.002 0.000 0.204 176 D C 1.365 177.695 176.300 0.052 0.000 0.964 176 D CA 0.751 54.809 54.000 0.096 0.000 0.846 176 D CB -0.360 40.511 40.800 0.119 0.000 0.962 176 D HN 0.762 nan 8.370 nan 0.000 0.490 177 W N 1.831 123.094 121.300 -0.062 0.000 2.363 177 W HA -0.134 4.527 4.660 0.002 0.000 0.296 177 W C 1.504 177.944 176.519 -0.132 0.000 1.212 177 W CA 1.210 58.481 57.345 -0.123 0.000 1.260 177 W CB 0.125 29.488 29.460 -0.162 0.000 1.131 177 W HN -0.120 nan 8.180 nan 0.000 0.530 178 D N -0.365 120.093 120.400 0.096 0.000 2.277 178 D HA -0.152 4.490 4.640 0.002 0.000 0.208 178 D C 2.310 178.471 176.300 -0.233 0.000 0.962 178 D CA 1.668 55.629 54.000 -0.065 0.000 0.865 178 D CB -0.345 40.409 40.800 -0.077 0.000 0.939 178 D HN 0.324 nan 8.370 nan 0.000 0.510 179 V N 0.486 120.269 119.914 -0.219 0.000 2.719 179 V HA -0.102 4.019 4.120 0.002 0.000 0.252 179 V C 2.070 177.995 176.094 -0.282 0.000 1.065 179 V CA 0.885 63.036 62.300 -0.249 0.000 1.086 179 V CB -0.580 31.139 31.823 -0.173 0.000 0.700 179 V HN 0.187 nan 8.190 nan 0.000 0.467 180 I N -2.144 118.171 120.570 -0.426 0.000 3.228 180 I HA 0.254 4.425 4.170 0.002 0.000 0.279 180 I C 1.077 176.691 176.117 -0.839 0.000 1.221 180 I CA 0.539 61.493 61.300 -0.577 0.000 1.458 180 I CB -0.362 37.284 38.000 -0.590 0.000 1.105 180 I HN 0.225 nan 8.210 nan 0.000 0.445 181 H N 2.812 121.478 119.070 -0.673 0.000 2.360 181 H HA 0.482 5.040 4.556 0.002 0.000 0.233 181 H C -2.527 172.465 175.328 -0.560 0.000 1.473 181 H CA -2.480 53.073 56.048 -0.825 0.000 1.352 181 H CB -0.153 28.618 29.762 -1.651 0.000 1.493 181 H HN 0.176 nan 8.280 nan 0.000 0.533 182 P HA 0.239 nan 4.420 nan 0.000 0.272 182 P C 0.541 177.755 177.300 -0.145 0.000 1.230 182 P CA -0.236 62.747 63.100 -0.194 0.000 0.788 182 P CB 1.157 32.763 31.700 -0.157 0.000 0.949 183 G N 0.915 109.651 108.800 -0.106 0.000 2.719 183 G HA2 0.436 4.397 3.960 0.002 0.000 0.284 183 G HA3 0.436 4.397 3.960 0.002 0.000 0.284 183 G C -0.996 173.828 174.900 -0.127 0.000 1.488 183 G CA -0.720 44.299 45.100 -0.135 0.000 1.139 183 G HN 0.259 nan 8.290 nan 0.000 0.552 184 R N 2.128 122.504 120.500 -0.207 0.000 2.442 184 R HA 0.253 4.595 4.340 0.002 0.000 0.291 184 R C 0.719 176.786 176.300 -0.389 0.000 1.069 184 R CA -0.357 55.556 56.100 -0.312 0.000 1.022 184 R CB 1.217 31.174 30.300 -0.572 0.000 0.976 184 R HN 0.578 nan 8.270 nan 0.000 0.443 185 E N 3.556 123.649 120.200 -0.178 0.000 2.033 185 E HA -0.276 4.075 4.350 0.002 0.000 0.199 185 E C 1.636 178.195 176.600 -0.068 0.000 1.011 185 E CA 2.050 58.401 56.400 -0.082 0.000 0.815 185 E CB -0.397 29.314 29.700 0.018 0.000 0.755 185 E HN 0.797 nan 8.360 nan 0.000 0.451 186 W N 1.371 122.682 121.300 0.018 0.000 2.325 186 W HA -0.152 4.509 4.660 0.001 0.000 0.299 186 W C 2.034 178.578 176.519 0.040 0.000 1.215 186 W CA 0.968 58.329 57.345 0.027 0.000 1.244 186 W CB -1.061 28.413 29.460 0.024 0.000 1.140 186 W HN 0.110 nan 8.180 nan 0.000 0.523 187 A N 1.856 124.313 122.820 -0.606 0.000 1.892 187 A HA -0.292 4.029 4.320 0.002 0.000 0.218 187 A C 1.844 179.357 177.584 -0.118 0.000 1.188 187 A CA 2.454 54.218 52.037 -0.456 0.000 0.631 187 A CB -1.200 17.393 19.000 -0.677 0.000 0.822 187 A HN 0.398 nan 8.150 nan 0.000 0.447 188 E N -0.475 119.652 120.200 -0.121 0.000 2.463 188 E HA -0.096 4.255 4.350 0.002 0.000 0.201 188 E C 1.445 178.067 176.600 0.036 0.000 1.045 188 E CA 0.875 57.250 56.400 -0.042 0.000 0.872 188 E CB -0.019 29.648 29.700 -0.055 0.000 0.797 188 E HN 0.609 nan 8.360 nan 0.000 0.538 189 K N -0.738 119.719 120.400 0.095 0.000 2.374 189 K HA 0.146 4.467 4.320 0.002 0.000 0.196 189 K C -0.224 176.501 176.600 0.208 0.000 1.023 189 K CA -0.180 56.189 56.287 0.137 0.000 1.103 189 K CB 0.550 33.142 32.500 0.153 0.000 0.848 189 K HN 0.062 nan 8.250 nan 0.000 0.528 190 C N 1.891 121.313 119.300 0.202 0.000 2.514 190 C HA 0.078 4.539 4.460 0.002 0.000 0.392 190 C C 2.016 177.123 174.990 0.196 0.000 1.294 190 C CA -0.306 58.846 59.018 0.223 0.000 1.957 190 C CB 0.591 28.455 27.740 0.206 0.000 2.541 190 C HN 0.524 nan 8.230 nan 0.000 0.569 191 T N 0.252 114.931 114.554 0.208 0.000 3.014 191 T HA 0.171 4.523 4.350 0.002 0.000 0.250 191 T C 0.945 175.716 174.700 0.119 0.000 1.060 191 T CA 0.472 62.678 62.100 0.177 0.000 1.040 191 T CB -0.065 68.938 68.868 0.225 0.000 0.971 191 T HN 0.805 nan 8.240 nan 0.000 0.497 192 G N 1.727 110.584 108.800 0.095 0.000 2.614 192 G HA2 0.417 4.379 3.960 0.002 0.000 0.239 192 G HA3 0.417 4.379 3.960 0.002 0.000 0.239 192 G C -0.159 174.794 174.900 0.088 0.000 1.240 192 G CA -0.509 44.631 45.100 0.067 0.000 0.842 192 G HN 0.403 nan 8.290 nan 0.000 0.584 193 V N 2.584 122.518 119.914 0.033 0.000 2.458 193 V HA 0.157 4.279 4.120 0.002 0.000 0.287 193 V C 0.610 176.712 176.094 0.014 0.000 1.009 193 V CA -0.054 62.229 62.300 -0.027 0.000 1.091 193 V CB -0.784 31.012 31.823 -0.045 0.000 0.960 193 V HN 0.913 nan 8.190 nan 0.000 0.476 194 H N 1.870 120.962 119.070 0.038 0.000 2.544 194 H HA 0.692 5.249 4.556 0.002 0.000 0.342 194 H C 0.246 175.602 175.328 0.047 0.000 1.185 194 H CA -0.853 55.221 56.048 0.043 0.000 1.264 194 H CB 0.626 30.414 29.762 0.043 0.000 1.607 194 H HN 0.486 nan 8.280 nan 0.000 0.550 195 S N 0.445 116.266 115.700 0.201 0.000 2.573 195 S HA 0.051 4.522 4.470 0.002 0.000 0.277 195 S C 0.140 174.891 174.600 0.251 0.000 1.346 195 S CA -0.408 57.890 58.200 0.163 0.000 1.034 195 S CB 0.348 63.639 63.200 0.151 0.000 0.879 195 S HN 0.672 nan 8.310 nan 0.000 0.528 196 E N 1.566 121.909 120.200 0.238 0.000 2.191 196 E HA 0.352 4.703 4.350 0.002 0.000 0.278 196 E C -1.785 174.972 176.600 0.261 0.000 0.972 196 E CA -2.283 54.274 56.400 0.261 0.000 0.804 196 E CB 0.978 30.844 29.700 0.277 0.000 1.110 196 E HN 0.150 nan 8.360 nan 0.000 0.394 197 P HA -0.243 nan 4.420 nan 0.000 0.215 197 P C 0.962 178.319 177.300 0.094 0.000 1.163 197 P CA 1.328 64.491 63.100 0.105 0.000 0.894 197 P CB -0.164 31.574 31.700 0.063 0.000 0.791 198 Y N -0.258 120.019 120.300 -0.039 0.000 2.030 198 Y HA -0.318 4.234 4.550 0.002 0.000 0.272 198 Y C 2.228 178.013 175.900 -0.191 0.000 1.185 198 Y CA 1.855 59.853 58.100 -0.171 0.000 1.120 198 Y CB -1.361 36.906 38.460 -0.322 0.000 0.955 198 Y HN -0.178 nan 8.280 nan 0.000 0.495 199 F N -0.209 119.851 119.950 0.183 0.000 2.161 199 F HA -0.240 4.288 4.527 0.002 0.000 0.300 199 F C 2.237 178.038 175.800 0.002 0.000 1.089 199 F CA 1.603 59.652 58.000 0.081 0.000 1.282 199 F CB -0.451 38.645 39.000 0.160 0.000 1.010 199 F HN 0.061 nan 8.300 nan 0.000 0.485 200 I N -0.521 120.153 120.570 0.174 0.000 2.928 200 I HA -0.158 4.013 4.170 0.002 0.000 0.266 200 I C 1.790 177.942 176.117 0.059 0.000 1.234 200 I CA 1.023 62.394 61.300 0.118 0.000 1.483 200 I CB -0.278 37.782 38.000 0.101 0.000 1.097 200 I HN 0.169 nan 8.210 nan 0.000 0.455 201 E N 0.225 120.406 120.200 -0.032 0.000 2.190 201 E HA -0.102 4.249 4.350 0.002 0.000 0.191 201 E C 1.893 178.452 176.600 -0.069 0.000 0.978 201 E CA 0.340 56.708 56.400 -0.053 0.000 0.839 201 E CB 0.168 29.799 29.700 -0.114 0.000 0.787 201 E HN 0.339 nan 8.360 nan 0.000 0.473 202 E N 1.032 121.130 120.200 -0.170 0.000 2.072 202 E HA -0.137 4.214 4.350 0.002 0.000 0.191 202 E C 2.048 178.660 176.600 0.020 0.000 0.985 202 E CA 0.709 57.030 56.400 -0.132 0.000 0.801 202 E CB -0.012 29.572 29.700 -0.193 0.000 0.750 202 E HN 0.187 nan 8.360 nan 0.000 0.452 203 R N 0.441 120.980 120.500 0.065 0.000 2.091 203 R HA -0.080 4.261 4.340 0.002 0.000 0.238 203 R C 2.513 178.902 176.300 0.148 0.000 1.136 203 R CA 0.861 57.030 56.100 0.115 0.000 0.959 203 R CB -0.666 29.709 30.300 0.126 0.000 0.856 203 R HN 0.273 nan 8.270 nan 0.000 0.437 204 I N 1.094 121.765 120.570 0.168 0.000 2.163 204 I HA -0.245 3.927 4.170 0.002 0.000 0.240 204 I C 2.413 178.730 176.117 0.333 0.000 1.081 204 I CA 1.274 62.728 61.300 0.257 0.000 1.353 204 I CB -0.314 37.887 38.000 0.335 0.000 1.054 204 I HN 0.114 nan 8.210 nan 0.000 0.407 205 K N 0.421 120.971 120.400 0.251 0.000 2.074 205 K HA -0.299 4.022 4.320 0.002 0.000 0.209 205 K C 2.149 178.882 176.600 0.222 0.000 1.048 205 K CA 1.771 58.198 56.287 0.234 0.000 0.926 205 K CB -0.292 32.263 32.500 0.093 0.000 0.713 205 K HN 0.421 nan 8.250 nan 0.000 0.444 206 Q N 0.032 119.928 119.800 0.161 0.000 2.172 206 Q HA -0.184 4.158 4.340 0.002 0.000 0.200 206 Q C 1.977 178.047 176.000 0.116 0.000 0.964 206 Q CA 1.006 56.881 55.803 0.120 0.000 0.855 206 Q CB -0.084 28.712 28.738 0.097 0.000 0.918 206 Q HN 0.377 nan 8.270 nan 0.000 0.444 207 Y N 0.103 120.387 120.300 -0.027 0.000 2.165 207 Y HA -0.235 4.317 4.550 0.003 0.000 0.286 207 Y C 1.289 177.045 175.900 -0.241 0.000 1.155 207 Y CA 1.740 59.741 58.100 -0.164 0.000 1.164 207 Y CB -0.293 37.999 38.460 -0.280 0.000 0.978 207 Y HN 0.117 nan 8.280 nan 0.000 0.513 208 F N -0.309 119.664 119.950 0.040 0.000 2.407 208 F HA -0.083 4.446 4.527 0.002 0.000 0.299 208 F C 2.603 178.344 175.800 -0.098 0.000 1.097 208 F CA 1.278 59.225 58.000 -0.088 0.000 1.422 208 F CB -0.481 38.517 39.000 -0.003 0.000 1.067 208 F HN 0.203 nan 8.300 nan 0.000 0.539 209 S N -1.862 113.892 115.700 0.089 0.000 2.505 209 S HA 0.201 4.672 4.470 0.002 0.000 0.216 209 S C 0.632 175.234 174.600 0.004 0.000 1.018 209 S CA -0.352 57.879 58.200 0.053 0.000 0.911 209 S CB 0.101 63.341 63.200 0.068 0.000 0.818 209 S HN 0.076 nan 8.310 nan 0.000 0.497 210 K N 0.000 120.384 120.400 -0.026 0.000 2.780 210 K HA 0.000 4.321 4.320 0.002 0.000 0.191 210 K CA 0.000 56.263 56.287 -0.039 0.000 0.838 210 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543