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 1g63_1_L DATA FIRST_RESID 1 DATA SEQUENCE MYGKLLICAT ASINVININH YIVELKQHFD EVNILFSPSS KNFINTDVLK DATA SEQUENCE LFCDNLYDEI KDPLLNHINI VENHEYILVL PASANTINKI ANGICDNLLT DATA SEQUENCE TVCLTGYQKL FIFPNMNIRM WGNPFLQKNI DLLKNNDVKV YSPDMNKXXX DATA SEQUENCE XXXXXXXNNI TMPNIENVLN FVLN 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 0.000 176.051 176.300 -0.416 0.000 1.140 1 M CA 0.000 55.094 55.300 -0.343 0.000 0.988 1 M CB 0.000 32.505 32.600 -0.158 0.000 1.302 2 Y N 0.781 121.019 120.300 -0.102 0.000 2.298 2 Y HA 0.650 5.200 4.550 0.000 0.000 0.329 2 Y C 1.397 177.434 175.900 0.227 0.000 1.293 2 Y CA 0.643 58.762 58.100 0.032 0.000 1.388 2 Y CB 0.378 38.752 38.460 -0.143 0.000 1.309 2 Y HN 0.802 nan 8.280 nan 0.000 0.544 3 G N 0.514 109.635 108.800 0.534 0.000 2.590 3 G HA2 0.113 4.073 3.960 0.000 0.000 0.276 3 G HA3 0.113 4.073 3.960 0.000 0.000 0.276 3 G C -0.764 174.452 174.900 0.526 0.000 1.337 3 G CA -0.829 44.513 45.100 0.402 0.000 1.030 3 G HN 0.551 nan 8.290 nan 0.000 0.534 4 K N -0.680 119.912 120.400 0.320 0.000 2.401 4 K HA 0.280 4.600 4.320 0.000 0.000 0.278 4 K C -0.365 176.498 176.600 0.439 0.000 1.018 4 K CA 0.083 56.557 56.287 0.311 0.000 0.981 4 K CB 1.037 33.585 32.500 0.081 0.000 0.933 4 K HN 0.293 nan 8.250 nan 0.000 0.477 5 L N 3.856 125.307 121.223 0.380 0.000 2.362 5 L HA 0.522 4.862 4.340 0.000 0.000 0.271 5 L C -1.644 175.304 176.870 0.130 0.000 1.002 5 L CA -1.171 53.770 54.840 0.169 0.000 0.818 5 L CB 1.378 43.180 42.059 -0.428 0.000 1.298 5 L HN 0.520 nan 8.230 nan 0.000 0.420 6 L N 5.140 126.314 121.223 -0.081 0.000 2.362 6 L HA 0.615 4.955 4.340 0.000 0.000 0.275 6 L C -1.232 175.536 176.870 -0.170 0.000 0.998 6 L CA -0.093 54.589 54.840 -0.262 0.000 0.820 6 L CB 1.743 43.360 42.059 -0.737 0.000 1.270 6 L HN 0.511 nan 8.230 nan 0.000 0.415 7 I N 4.445 124.918 120.570 -0.161 0.000 2.339 7 I HA 0.308 4.478 4.170 0.000 0.000 0.290 7 I C -0.797 175.190 176.117 -0.217 0.000 0.994 7 I CA -0.434 60.754 61.300 -0.186 0.000 1.191 7 I CB 1.311 39.176 38.000 -0.224 0.000 1.343 7 I HN 0.564 nan 8.210 nan 0.000 0.458 8 C N 6.509 125.706 119.300 -0.170 0.000 2.225 8 C HA 0.671 5.131 4.460 0.000 0.000 0.323 8 C C 0.775 175.654 174.990 -0.184 0.000 1.164 8 C CA -0.604 58.318 59.018 -0.160 0.000 1.565 8 C CB -0.330 27.364 27.740 -0.076 0.000 2.124 8 C HN 0.789 nan 8.230 nan 0.000 0.461 9 A N 3.623 126.262 122.820 -0.301 0.000 2.290 9 A HA 0.786 5.106 4.320 0.000 0.000 0.310 9 A C 0.434 177.984 177.584 -0.056 0.000 1.202 9 A CA -0.176 51.726 52.037 -0.226 0.000 0.837 9 A CB 0.574 19.351 19.000 -0.371 0.000 1.139 9 A HN 0.843 nan 8.150 nan 0.000 0.509 10 T N -1.161 113.367 114.554 -0.043 0.000 2.938 10 T HA 0.642 4.992 4.350 0.000 0.000 0.285 10 T C 0.444 175.091 174.700 -0.089 0.000 1.028 10 T CA -0.068 62.022 62.100 -0.017 0.000 1.005 10 T CB 1.436 70.294 68.868 -0.017 0.000 1.157 10 T HN 1.400 nan 8.240 nan 0.000 0.550 11 A N 1.421 124.180 122.820 -0.103 0.000 3.065 11 A HA 0.452 4.772 4.320 0.000 0.000 0.262 11 A C 0.805 178.090 177.584 -0.497 0.000 1.901 11 A CA -0.351 51.496 52.037 -0.317 0.000 1.475 11 A CB -1.612 17.395 19.000 0.011 0.000 0.984 11 A HN 0.858 nan 8.150 nan 0.000 0.618 12 S N 0.182 115.590 115.700 -0.487 0.000 2.565 12 S HA 0.399 4.869 4.470 0.000 0.000 0.290 12 S C 1.099 175.388 174.600 -0.518 0.000 1.150 12 S CA -0.612 57.383 58.200 -0.343 0.000 1.058 12 S CB 0.592 63.688 63.200 -0.173 0.000 1.032 12 S HN 0.621 nan 8.310 nan 0.000 0.510 13 I N 4.689 125.110 120.570 -0.249 0.000 2.335 13 I HA -0.122 4.048 4.170 0.000 0.000 0.251 13 I C 1.378 177.468 176.117 -0.046 0.000 1.129 13 I CA 1.779 63.049 61.300 -0.050 0.000 1.402 13 I CB -0.768 37.309 38.000 0.128 0.000 1.069 13 I HN 0.817 nan 8.210 nan 0.000 0.424 14 N N -0.695 117.966 118.700 -0.065 0.000 2.571 14 N HA -0.077 4.663 4.740 0.000 0.000 0.189 14 N C 1.725 177.217 175.510 -0.030 0.000 1.154 14 N CA 0.599 53.636 53.050 -0.022 0.000 0.907 14 N CB -0.044 38.435 38.487 -0.013 0.000 0.977 14 N HN 0.333 nan 8.380 nan 0.000 0.449 15 V N 1.386 121.244 119.914 -0.094 0.000 2.913 15 V HA -0.086 4.034 4.120 0.000 0.000 0.260 15 V C 1.587 177.702 176.094 0.034 0.000 1.098 15 V CA 0.910 63.188 62.300 -0.038 0.000 1.121 15 V CB -0.515 31.266 31.823 -0.069 0.000 0.714 15 V HN 0.421 nan 8.190 nan 0.000 0.487 16 I N -1.857 118.735 120.570 0.037 0.000 2.916 16 I HA -0.069 4.101 4.170 0.000 0.000 0.267 16 I C 1.367 177.481 176.117 -0.006 0.000 1.263 16 I CA 1.853 63.182 61.300 0.049 0.000 1.471 16 I CB -0.663 37.384 38.000 0.079 0.000 1.089 16 I HN 0.338 nan 8.210 nan 0.000 0.468 17 N N 0.281 118.984 118.700 0.005 0.000 2.187 17 N HA 0.190 4.930 4.740 0.000 0.000 0.212 17 N C 1.389 176.899 175.510 0.001 0.000 1.152 17 N CA -0.173 52.857 53.050 -0.034 0.000 0.872 17 N CB 0.542 39.088 38.487 0.099 0.000 1.025 17 N HN 0.172 nan 8.380 nan 0.000 0.514 18 I N 2.652 123.247 120.570 0.041 0.000 2.530 18 I HA -0.283 3.887 4.170 0.000 0.000 0.257 18 I C 2.027 178.155 176.117 0.019 0.000 1.179 18 I CA 1.178 62.537 61.300 0.099 0.000 1.440 18 I CB -0.303 37.719 38.000 0.037 0.000 1.087 18 I HN 0.296 nan 8.210 nan 0.000 0.440 19 N N -0.290 118.294 118.700 -0.193 0.000 2.205 19 N HA -0.294 4.446 4.740 0.000 0.000 0.186 19 N C 1.731 176.996 175.510 -0.407 0.000 1.015 19 N CA 2.091 54.871 53.050 -0.451 0.000 0.862 19 N CB -1.056 36.975 38.487 -0.759 0.000 0.986 19 N HN 0.563 nan 8.380 nan 0.000 0.429 20 H N -1.087 117.851 119.070 -0.219 0.000 2.457 20 H HA -0.024 4.532 4.556 0.000 0.000 0.294 20 H C 1.277 176.448 175.328 -0.262 0.000 1.064 20 H CA 1.347 57.242 56.048 -0.256 0.000 1.330 20 H CB -0.047 29.539 29.762 -0.294 0.000 1.395 20 H HN 0.253 nan 8.280 nan 0.000 0.541 21 Y N 0.267 120.543 120.300 -0.040 0.000 2.184 21 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 21 Y C 2.403 178.274 175.900 -0.048 0.000 1.129 21 Y CA 0.833 58.890 58.100 -0.072 0.000 1.144 21 Y CB -0.199 38.180 38.460 -0.135 0.000 0.995 21 Y HN 0.097 nan 8.280 nan 0.000 0.513 22 I N -0.122 120.510 120.570 0.103 0.000 2.087 22 I HA -0.370 3.800 4.170 0.000 0.000 0.240 22 I C 2.367 178.548 176.117 0.108 0.000 1.054 22 I CA 2.047 63.396 61.300 0.081 0.000 1.311 22 I CB -0.934 37.102 38.000 0.059 0.000 1.024 22 I HN 0.170 nan 8.210 nan 0.000 0.402 23 V N -0.762 119.201 119.914 0.081 0.000 2.287 23 V HA -0.272 3.848 4.120 0.000 0.000 0.248 23 V C 2.399 178.556 176.094 0.105 0.000 1.053 23 V CA 2.239 64.610 62.300 0.119 0.000 1.027 23 V CB -1.002 30.888 31.823 0.112 0.000 0.646 23 V HN 0.407 nan 8.190 nan 0.000 0.447 24 E N 0.977 121.222 120.200 0.076 0.000 2.051 24 E HA -0.134 4.216 4.350 0.000 0.000 0.192 24 E C 2.028 178.747 176.600 0.199 0.000 0.991 24 E CA 1.793 58.250 56.400 0.094 0.000 0.799 24 E CB -0.548 29.163 29.700 0.018 0.000 0.748 24 E HN 0.661 nan 8.360 nan 0.000 0.449 25 L N 0.332 121.676 121.223 0.203 0.000 2.131 25 L HA -0.112 4.228 4.340 0.000 0.000 0.210 25 L C 2.507 179.609 176.870 0.386 0.000 1.092 25 L CA 1.069 56.101 54.840 0.319 0.000 0.759 25 L CB -0.347 41.819 42.059 0.178 0.000 0.903 25 L HN 0.109 nan 8.230 nan 0.000 0.435 26 K N 0.008 120.554 120.400 0.244 0.000 2.442 26 K HA -0.177 4.143 4.320 0.000 0.000 0.198 26 K C 1.815 178.507 176.600 0.153 0.000 1.044 26 K CA 0.921 57.334 56.287 0.210 0.000 0.948 26 K CB 0.097 32.690 32.500 0.155 0.000 0.762 26 K HN 0.486 nan 8.250 nan 0.000 0.472 27 Q N -1.488 118.378 119.800 0.110 0.000 2.424 27 Q HA -0.063 4.277 4.340 0.000 0.000 0.204 27 Q C 0.708 176.529 176.000 -0.298 0.000 0.933 27 Q CA 0.768 56.512 55.803 -0.099 0.000 0.929 27 Q CB 0.327 28.949 28.738 -0.192 0.000 1.037 27 Q HN 0.475 nan 8.270 nan 0.000 0.511 28 H N -2.013 117.075 119.070 0.031 0.000 2.855 28 H HA 0.177 4.733 4.556 -0.000 0.000 0.259 28 H C -0.523 174.616 175.328 -0.315 0.000 0.972 28 H CA 0.038 55.991 56.048 -0.159 0.000 1.213 28 H CB 0.669 30.231 29.762 -0.334 0.000 1.451 28 H HN -0.038 nan 8.280 nan 0.000 0.484 29 F N 0.704 120.795 119.950 0.235 0.000 2.480 29 F HA 0.212 4.739 4.527 0.000 0.000 0.329 29 F C 0.852 176.747 175.800 0.158 0.000 1.091 29 F CA -1.103 57.031 58.000 0.224 0.000 0.972 29 F CB 1.529 40.646 39.000 0.195 0.000 1.150 29 F HN -0.099 nan 8.300 nan 0.000 0.467 30 D N 0.811 121.394 120.400 0.305 0.000 2.133 30 D HA -0.161 4.479 4.640 0.000 0.000 0.192 30 D C 0.110 176.517 176.300 0.179 0.000 1.001 30 D CA 1.762 55.873 54.000 0.186 0.000 0.844 30 D CB 0.186 41.078 40.800 0.153 0.000 0.944 30 D HN 0.601 nan 8.370 nan 0.000 0.447 31 E N -1.146 119.190 120.200 0.226 0.000 2.356 31 E HA 0.427 4.777 4.350 0.000 0.000 0.275 31 E C -1.589 175.144 176.600 0.222 0.000 0.904 31 E CA -0.560 55.950 56.400 0.183 0.000 0.757 31 E CB 3.582 33.364 29.700 0.137 0.000 1.232 31 E HN -0.196 nan 8.360 nan 0.000 0.442 32 V N 3.418 123.436 119.914 0.174 0.000 2.380 32 V HA 0.453 4.573 4.120 0.000 0.000 0.286 32 V C -1.381 174.779 176.094 0.111 0.000 1.015 32 V CA -0.302 62.077 62.300 0.132 0.000 0.834 32 V CB 0.866 32.754 31.823 0.109 0.000 1.009 32 V HN 0.677 nan 8.190 nan 0.000 0.428 33 N N 5.385 124.166 118.700 0.136 0.000 2.518 33 N HA 0.800 5.540 4.740 0.000 0.000 0.284 33 N C -1.054 174.465 175.510 0.016 0.000 1.230 33 N CA -0.726 52.385 53.050 0.101 0.000 0.941 33 N CB 2.519 41.172 38.487 0.277 0.000 1.219 33 N HN 0.713 nan 8.380 nan 0.000 0.560 34 I N 0.310 120.866 120.570 -0.023 0.000 3.004 34 I HA 0.512 4.682 4.170 0.000 0.000 0.305 34 I C -2.185 173.913 176.117 -0.032 0.000 1.312 34 I CA -0.916 60.322 61.300 -0.104 0.000 0.992 34 I CB 1.871 39.751 38.000 -0.199 0.000 1.282 34 I HN 0.521 nan 8.210 nan 0.000 0.449 35 L N 3.078 124.208 121.223 -0.156 0.000 2.565 35 L HA 0.663 5.003 4.340 0.000 0.000 0.261 35 L C -2.058 174.711 176.870 -0.168 0.000 0.932 35 L CA -0.300 54.556 54.840 0.027 0.000 0.878 35 L CB 1.349 43.520 42.059 0.187 0.000 1.333 35 L HN 0.394 nan 8.230 nan 0.000 0.409 36 F N 0.292 120.277 119.950 0.058 0.000 2.518 36 F HA 0.861 5.388 4.527 0.000 0.000 0.338 36 F C 1.042 176.863 175.800 0.035 0.000 1.065 36 F CA -0.202 57.818 58.000 0.034 0.000 1.012 36 F CB 1.837 40.857 39.000 0.033 0.000 1.297 36 F HN 0.752 nan 8.300 nan 0.000 0.489 37 S N 0.098 115.939 115.700 0.235 0.000 2.616 37 S HA 0.402 4.872 4.470 0.000 0.000 0.277 37 S C -2.255 172.435 174.600 0.150 0.000 1.234 37 S CA -1.226 57.059 58.200 0.142 0.000 1.028 37 S CB 1.726 64.981 63.200 0.093 0.000 0.988 37 S HN 0.302 nan 8.310 nan 0.000 0.522 38 P HA -0.121 nan 4.420 nan 0.000 0.216 38 P C 1.436 178.797 177.300 0.102 0.000 1.157 38 P CA 1.600 64.754 63.100 0.091 0.000 0.880 38 P CB -0.136 31.604 31.700 0.067 0.000 0.791 39 S N -1.075 114.695 115.700 0.117 0.000 2.442 39 S HA -0.114 4.356 4.470 0.000 0.000 0.236 39 S C 2.015 176.766 174.600 0.252 0.000 1.007 39 S CA 1.243 59.540 58.200 0.162 0.000 0.965 39 S CB -0.949 62.349 63.200 0.163 0.000 0.773 39 S HN 0.182 nan 8.310 nan 0.000 0.504 40 S N 1.454 117.275 115.700 0.200 0.000 2.382 40 S HA -0.094 4.377 4.470 0.000 0.000 0.228 40 S C 1.825 176.551 174.600 0.210 0.000 1.027 40 S CA 1.148 59.476 58.200 0.213 0.000 0.991 40 S CB -0.208 63.139 63.200 0.244 0.000 0.823 40 S HN 0.354 nan 8.310 nan 0.000 0.469 41 K N 2.033 122.488 120.400 0.092 0.000 2.286 41 K HA -0.015 4.305 4.320 0.000 0.000 0.203 41 K C 1.344 177.970 176.600 0.044 0.000 1.045 41 K CA 1.003 57.295 56.287 0.008 0.000 0.935 41 K CB -0.546 31.950 32.500 -0.007 0.000 0.737 41 K HN 0.482 nan 8.250 nan 0.000 0.460 42 N N -0.900 117.862 118.700 0.102 0.000 2.512 42 N HA -0.049 4.691 4.740 0.000 0.000 0.183 42 N C 0.619 176.024 175.510 -0.174 0.000 1.073 42 N CA 0.460 53.477 53.050 -0.056 0.000 0.911 42 N CB 0.023 38.418 38.487 -0.152 0.000 0.964 42 N HN 0.121 nan 8.380 nan 0.000 0.447 43 F N 0.485 120.419 119.950 -0.027 0.000 2.602 43 F HA 0.350 4.877 4.527 0.000 0.000 0.284 43 F C 0.957 176.733 175.800 -0.039 0.000 1.111 43 F CA -0.173 57.815 58.000 -0.020 0.000 1.405 43 F CB 0.362 39.364 39.000 0.003 0.000 1.121 43 F HN -0.113 nan 8.300 nan 0.000 0.603 44 I N -3.455 117.184 120.570 0.116 0.000 3.191 44 I HA 0.454 4.624 4.170 0.000 0.000 0.313 44 I C -0.923 175.146 176.117 -0.079 0.000 1.193 44 I CA -1.175 60.129 61.300 0.006 0.000 0.968 44 I CB 1.868 39.861 38.000 -0.011 0.000 1.262 44 I HN -0.271 nan 8.210 nan 0.000 0.456 45 N N 2.301 120.955 118.700 -0.076 0.000 2.469 45 N HA 0.123 4.863 4.740 0.000 0.000 0.239 45 N C 0.858 176.279 175.510 -0.148 0.000 1.053 45 N CA 0.325 53.321 53.050 -0.090 0.000 0.937 45 N CB 1.214 39.676 38.487 -0.042 0.000 1.163 45 N HN 0.874 nan 8.380 nan 0.000 0.509 46 T N 0.224 114.613 114.554 -0.276 0.000 2.977 46 T HA -0.129 4.221 4.350 0.000 0.000 0.271 46 T C 1.196 175.822 174.700 -0.124 0.000 1.105 46 T CA 0.995 62.841 62.100 -0.424 0.000 1.116 46 T CB -0.002 68.445 68.868 -0.701 0.000 0.878 46 T HN 0.331 nan 8.240 nan 0.000 0.509 47 D N 0.600 120.960 120.400 -0.066 0.000 2.144 47 D HA -0.065 4.575 4.640 0.000 0.000 0.199 47 D C 2.030 178.348 176.300 0.031 0.000 0.984 47 D CA 0.748 54.745 54.000 -0.006 0.000 0.834 47 D CB -0.418 40.376 40.800 -0.011 0.000 0.955 47 D HN 0.252 nan 8.370 nan 0.000 0.465 48 V N 0.271 120.211 119.914 0.044 0.000 2.392 48 V HA -0.198 3.922 4.120 0.000 0.000 0.249 48 V C 2.013 178.225 176.094 0.197 0.000 1.059 48 V CA 1.095 63.455 62.300 0.100 0.000 1.051 48 V CB -0.343 31.559 31.823 0.132 0.000 0.658 48 V HN 0.286 nan 8.190 nan 0.000 0.455 49 L N -0.007 121.355 121.223 0.231 0.000 2.189 49 L HA -0.227 4.113 4.340 0.000 0.000 0.214 49 L C 2.432 179.452 176.870 0.250 0.000 1.097 49 L CA 2.047 57.089 54.840 0.337 0.000 0.764 49 L CB -1.538 40.734 42.059 0.354 0.000 0.900 49 L HN 0.450 nan 8.230 nan 0.000 0.436 50 K N -0.324 120.152 120.400 0.127 0.000 2.281 50 K HA -0.131 4.189 4.320 0.000 0.000 0.203 50 K C 1.976 178.564 176.600 -0.019 0.000 1.046 50 K CA 0.711 57.027 56.287 0.049 0.000 0.938 50 K CB -0.074 32.436 32.500 0.017 0.000 0.737 50 K HN 0.347 nan 8.250 nan 0.000 0.458 51 L N -0.729 120.435 121.223 -0.099 0.000 2.395 51 L HA -0.044 4.296 4.340 0.000 0.000 0.218 51 L C 1.378 177.915 176.870 -0.556 0.000 1.130 51 L CA 0.859 55.472 54.840 -0.378 0.000 0.826 51 L CB -0.145 41.547 42.059 -0.611 0.000 0.941 51 L HN 0.109 nan 8.230 nan 0.000 0.451 52 F N -1.817 118.150 119.950 0.028 0.000 2.592 52 F HA 0.143 4.670 4.527 -0.000 0.000 0.280 52 F C 1.536 177.357 175.800 0.036 0.000 1.083 52 F CA -0.580 57.440 58.000 0.034 0.000 1.365 52 F CB -0.265 38.758 39.000 0.039 0.000 1.100 52 F HN -0.097 nan 8.300 nan 0.000 0.633 53 C N 1.482 120.911 119.300 0.215 0.000 2.500 53 C HA 0.100 4.560 4.460 0.000 0.000 0.367 53 C C 1.754 176.783 174.990 0.066 0.000 1.283 53 C CA -0.698 58.396 59.018 0.126 0.000 2.456 53 C CB 0.754 28.553 27.740 0.098 0.000 2.457 53 C HN 0.454 nan 8.230 nan 0.000 0.632 54 D N 0.359 120.792 120.400 0.055 0.000 2.162 54 D HA 0.001 4.641 4.640 0.000 0.000 0.203 54 D C -0.159 176.132 176.300 -0.016 0.000 0.967 54 D CA 1.454 55.473 54.000 0.031 0.000 0.840 54 D CB 0.090 40.922 40.800 0.055 0.000 0.972 54 D HN 0.615 nan 8.370 nan 0.000 0.482 55 N N -0.465 118.197 118.700 -0.063 0.000 2.371 55 N HA 0.343 5.083 4.740 0.000 0.000 0.280 55 N C -1.695 173.631 175.510 -0.306 0.000 1.084 55 N CA -0.603 52.328 53.050 -0.198 0.000 0.892 55 N CB 2.577 40.883 38.487 -0.302 0.000 1.653 55 N HN -0.104 nan 8.380 nan 0.000 0.480 56 L N 1.767 122.824 121.223 -0.277 0.000 2.341 56 L HA 0.586 4.926 4.340 0.000 0.000 0.278 56 L C -1.698 175.022 176.870 -0.251 0.000 1.005 56 L CA -0.489 54.247 54.840 -0.174 0.000 0.818 56 L CB 0.553 42.630 42.059 0.031 0.000 1.259 56 L HN 0.550 nan 8.230 nan 0.000 0.418 57 Y N 3.290 123.659 120.300 0.116 0.000 2.353 57 Y HA 0.435 4.985 4.550 -0.000 0.000 0.340 57 Y C -0.267 175.705 175.900 0.120 0.000 0.972 57 Y CA -0.503 57.659 58.100 0.103 0.000 1.157 57 Y CB 1.192 39.704 38.460 0.087 0.000 1.157 57 Y HN 0.545 nan 8.280 nan 0.000 0.495 58 D N 3.426 123.962 120.400 0.228 0.000 2.414 58 D HA 0.070 4.710 4.640 0.000 0.000 0.232 58 D C 0.710 177.095 176.300 0.142 0.000 1.070 58 D CA -0.527 53.575 54.000 0.169 0.000 0.839 58 D CB 1.002 41.872 40.800 0.116 0.000 1.079 58 D HN 0.801 nan 8.370 nan 0.000 0.521 59 E N 2.987 123.265 120.200 0.130 0.000 2.358 59 E HA -0.105 4.245 4.350 0.000 0.000 0.195 59 E C 0.986 177.630 176.600 0.073 0.000 1.010 59 E CA 0.506 56.964 56.400 0.097 0.000 0.856 59 E CB 0.130 29.880 29.700 0.083 0.000 0.795 59 E HN 0.359 nan 8.360 nan 0.000 0.504 60 I N 1.845 122.456 120.570 0.069 0.000 2.480 60 I HA -0.119 4.051 4.170 0.000 0.000 0.251 60 I C 2.478 178.623 176.117 0.048 0.000 1.124 60 I CA 0.983 62.313 61.300 0.051 0.000 1.444 60 I CB -0.214 37.810 38.000 0.042 0.000 1.098 60 I HN 0.043 nan 8.210 nan 0.000 0.428 61 K N 0.264 120.698 120.400 0.056 0.000 2.097 61 K HA -0.168 4.152 4.320 0.000 0.000 0.205 61 K C 0.020 176.652 176.600 0.054 0.000 1.050 61 K CA 1.542 57.860 56.287 0.051 0.000 0.938 61 K CB 0.160 32.694 32.500 0.056 0.000 0.718 61 K HN 0.153 nan 8.250 nan 0.000 0.442 62 D N -0.312 120.129 120.400 0.068 0.000 2.330 62 D HA 0.221 4.861 4.640 0.000 0.000 0.249 62 D C -2.387 173.955 176.300 0.069 0.000 1.306 62 D CA -2.153 51.888 54.000 0.068 0.000 0.956 62 D CB 1.789 42.638 40.800 0.082 0.000 1.261 62 D HN -0.103 nan 8.370 nan 0.000 0.544 63 P HA 0.036 nan 4.420 nan 0.000 0.239 63 P C 0.389 177.719 177.300 0.051 0.000 1.184 63 P CA 0.375 63.505 63.100 0.049 0.000 0.760 63 P CB 0.277 32.000 31.700 0.038 0.000 0.884 64 L N -1.173 120.083 121.223 0.056 0.000 3.154 64 L HA 0.235 4.575 4.340 0.000 0.000 0.266 64 L C 0.182 177.092 176.870 0.066 0.000 1.300 64 L CA -0.847 54.028 54.840 0.057 0.000 1.028 64 L CB -0.682 41.404 42.059 0.046 0.000 1.412 64 L HN 0.007 nan 8.230 nan 0.000 0.564 65 L N 1.360 122.629 121.223 0.077 0.000 2.461 65 L HA 0.128 4.468 4.340 0.000 0.000 0.272 65 L C 0.950 177.866 176.870 0.077 0.000 1.197 65 L CA 0.555 55.442 54.840 0.078 0.000 0.836 65 L CB 0.223 42.334 42.059 0.085 0.000 1.105 65 L HN 0.192 nan 8.230 nan 0.000 0.477 66 N N 1.521 120.241 118.700 0.033 0.000 2.602 66 N HA 0.025 4.765 4.740 0.000 0.000 0.238 66 N C 0.950 176.424 175.510 -0.061 0.000 1.084 66 N CA -0.128 52.913 53.050 -0.016 0.000 0.952 66 N CB 0.278 38.737 38.487 -0.046 0.000 1.244 66 N HN 0.718 nan 8.380 nan 0.000 0.512 67 H N 2.204 121.243 119.070 -0.051 0.000 2.422 67 H HA -0.070 4.486 4.556 0.000 0.000 0.298 67 H C 1.423 176.724 175.328 -0.046 0.000 1.098 67 H CA 1.179 57.187 56.048 -0.067 0.000 1.315 67 H CB 0.080 29.816 29.762 -0.044 0.000 1.382 67 H HN 0.380 nan 8.280 nan 0.000 0.523 68 I N 1.568 121.829 120.570 -0.515 0.000 2.142 68 I HA -0.270 3.900 4.170 0.000 0.000 0.240 68 I C 2.106 178.146 176.117 -0.128 0.000 1.078 68 I CA 1.693 62.825 61.300 -0.280 0.000 1.343 68 I CB -0.630 37.197 38.000 -0.288 0.000 1.046 68 I HN 0.407 nan 8.210 nan 0.000 0.405 69 N N 0.278 118.905 118.700 -0.122 0.000 2.149 69 N HA -0.160 4.580 4.740 0.000 0.000 0.188 69 N C 1.977 177.461 175.510 -0.044 0.000 1.019 69 N CA 1.084 54.095 53.050 -0.066 0.000 0.857 69 N CB -0.124 38.332 38.487 -0.051 0.000 0.997 69 N HN 0.305 nan 8.380 nan 0.000 0.426 70 I N 0.463 120.990 120.570 -0.072 0.000 2.142 70 I HA -0.230 3.940 4.170 0.000 0.000 0.240 70 I C 2.075 178.260 176.117 0.113 0.000 1.078 70 I CA 0.946 62.211 61.300 -0.059 0.000 1.343 70 I CB -0.330 37.514 38.000 -0.259 0.000 1.046 70 I HN -0.013 nan 8.210 nan 0.000 0.405 71 V N 0.646 120.591 119.914 0.052 0.000 2.343 71 V HA -0.299 3.821 4.120 0.000 0.000 0.247 71 V C 2.443 178.581 176.094 0.074 0.000 1.051 71 V CA 2.025 64.371 62.300 0.076 0.000 1.036 71 V CB -0.695 31.156 31.823 0.046 0.000 0.654 71 V HN 0.468 nan 8.190 nan 0.000 0.451 72 E N 0.205 120.421 120.200 0.027 0.000 2.153 72 E HA -0.245 4.105 4.350 0.000 0.000 0.194 72 E C 2.104 178.699 176.600 -0.009 0.000 0.988 72 E CA 1.178 57.578 56.400 0.000 0.000 0.811 72 E CB -0.175 29.513 29.700 -0.021 0.000 0.746 72 E HN 0.706 nan 8.360 nan 0.000 0.466 73 N N -0.800 117.890 118.700 -0.016 0.000 2.494 73 N HA -0.070 4.670 4.740 0.000 0.000 0.182 73 N C -0.470 174.865 175.510 -0.293 0.000 1.076 73 N CA 0.090 53.053 53.050 -0.146 0.000 0.908 73 N CB 0.226 38.592 38.487 -0.202 0.000 0.967 73 N HN 0.121 nan 8.380 nan 0.000 0.449 74 H N -0.858 118.225 119.070 0.022 0.000 2.679 74 H HA 0.264 4.820 4.556 0.000 0.000 0.367 74 H C -0.085 175.218 175.328 -0.042 0.000 1.162 74 H CA -0.609 55.457 56.048 0.029 0.000 1.181 74 H CB 1.807 31.605 29.762 0.061 0.000 1.693 74 H HN -0.011 nan 8.280 nan 0.000 0.538 75 E N 0.958 121.159 120.200 0.002 0.000 2.415 75 E HA 0.065 4.415 4.350 0.000 0.000 0.197 75 E C -0.692 175.596 176.600 -0.521 0.000 1.007 75 E CA 0.315 56.511 56.400 -0.340 0.000 0.890 75 E CB 0.596 29.945 29.700 -0.585 0.000 0.891 75 E HN 0.466 nan 8.360 nan 0.000 0.496 76 Y N 0.042 120.454 120.300 0.187 0.000 2.361 76 Y HA 0.429 4.979 4.550 -0.000 0.000 0.328 76 Y C -0.461 175.497 175.900 0.096 0.000 1.044 76 Y CA -0.780 57.420 58.100 0.168 0.000 1.085 76 Y CB 1.320 39.760 38.460 -0.034 0.000 1.194 76 Y HN -0.180 nan 8.280 nan 0.000 0.438 77 I N 5.203 125.957 120.570 0.307 0.000 2.382 77 I HA 0.339 4.509 4.170 0.000 0.000 0.286 77 I C -1.246 175.008 176.117 0.229 0.000 1.002 77 I CA -0.738 60.648 61.300 0.143 0.000 1.135 77 I CB 1.178 39.217 38.000 0.065 0.000 1.288 77 I HN 0.360 nan 8.210 nan 0.000 0.448 78 L N 7.277 128.575 121.223 0.125 0.000 2.322 78 L HA 0.443 4.783 4.340 0.000 0.000 0.281 78 L C -0.119 176.803 176.870 0.088 0.000 1.014 78 L CA -0.590 54.357 54.840 0.179 0.000 0.815 78 L CB 1.764 43.881 42.059 0.096 0.000 1.247 78 L HN 0.347 nan 8.230 nan 0.000 0.421 79 V N 5.905 125.897 119.914 0.130 0.000 2.318 79 V HA 0.728 4.848 4.120 0.000 0.000 0.271 79 V C -1.155 174.981 176.094 0.069 0.000 1.030 79 V CA -0.374 61.955 62.300 0.048 0.000 0.844 79 V CB 1.108 32.953 31.823 0.037 0.000 1.015 79 V HN 0.664 nan 8.190 nan 0.000 0.460 80 L N 8.751 129.941 121.223 -0.055 0.000 2.528 80 L HA 0.792 5.132 4.340 0.000 0.000 0.267 80 L C -2.833 173.894 176.870 -0.237 0.000 0.961 80 L CA -1.347 53.397 54.840 -0.160 0.000 0.866 80 L CB 2.527 44.383 42.059 -0.338 0.000 1.248 80 L HN 0.456 nan 8.230 nan 0.000 0.404 81 P HA 0.439 nan 4.420 nan 0.000 0.278 81 P C -1.282 175.982 177.300 -0.060 0.000 1.238 81 P CA -0.351 62.673 63.100 -0.126 0.000 0.794 81 P CB 1.200 32.827 31.700 -0.122 0.000 0.955 82 A N 2.124 124.941 122.820 -0.005 0.000 2.249 82 A HA 0.541 4.861 4.320 0.000 0.000 0.314 82 A C 0.405 178.007 177.584 0.030 0.000 1.290 82 A CA -0.274 51.776 52.037 0.023 0.000 0.893 82 A CB -0.058 18.978 19.000 0.061 0.000 1.165 82 A HN 0.550 nan 8.150 nan 0.000 0.530 83 S N 2.103 117.816 115.700 0.023 0.000 2.652 83 S HA 0.571 5.041 4.470 0.000 0.000 0.270 83 S C 1.329 175.973 174.600 0.073 0.000 1.243 83 S CA -0.116 58.106 58.200 0.037 0.000 0.999 83 S CB 1.370 64.579 63.200 0.016 0.000 0.973 83 S HN 1.505 nan 8.310 nan 0.000 0.544 84 A N 2.127 125.003 122.820 0.094 0.000 1.859 84 A HA -0.218 4.102 4.320 0.000 0.000 0.217 84 A C 2.177 179.806 177.584 0.076 0.000 1.198 84 A CA 1.936 54.037 52.037 0.107 0.000 0.629 84 A CB -1.645 17.421 19.000 0.111 0.000 0.830 84 A HN 1.012 nan 8.150 nan 0.000 0.446 85 N N -0.983 117.756 118.700 0.064 0.000 2.069 85 N HA -0.205 4.535 4.740 0.000 0.000 0.196 85 N C 1.708 177.242 175.510 0.040 0.000 1.024 85 N CA 2.357 55.436 53.050 0.049 0.000 0.869 85 N CB -0.285 38.230 38.487 0.047 0.000 1.035 85 N HN 0.455 nan 8.380 nan 0.000 0.434 86 T N 1.443 116.020 114.554 0.040 0.000 2.812 86 T HA 0.039 4.389 4.350 0.000 0.000 0.264 86 T C 2.058 176.779 174.700 0.035 0.000 1.042 86 T CA 0.751 62.870 62.100 0.032 0.000 1.140 86 T CB -0.052 68.832 68.868 0.027 0.000 0.870 86 T HN 0.224 nan 8.240 nan 0.000 0.445 87 I N 1.690 122.290 120.570 0.049 0.000 2.151 87 I HA -0.281 3.889 4.170 0.000 0.000 0.243 87 I C 2.183 178.323 176.117 0.039 0.000 1.080 87 I CA 1.613 62.945 61.300 0.054 0.000 1.339 87 I CB -0.485 37.566 38.000 0.084 0.000 1.039 87 I HN 0.363 nan 8.210 nan 0.000 0.409 88 N N 0.262 118.985 118.700 0.039 0.000 2.244 88 N HA -0.149 4.591 4.740 0.000 0.000 0.183 88 N C 1.771 177.289 175.510 0.013 0.000 1.016 88 N CA 0.721 53.788 53.050 0.028 0.000 0.866 88 N CB 0.018 38.527 38.487 0.037 0.000 0.980 88 N HN 0.324 nan 8.380 nan 0.000 0.430 89 K N 0.948 121.355 120.400 0.013 0.000 2.026 89 K HA -0.053 4.267 4.320 0.000 0.000 0.208 89 K C 1.927 178.524 176.600 -0.005 0.000 1.048 89 K CA 0.953 57.241 56.287 0.001 0.000 0.929 89 K CB -0.095 32.407 32.500 0.004 0.000 0.713 89 K HN 0.195 nan 8.250 nan 0.000 0.439 90 I N 0.945 121.517 120.570 0.002 0.000 2.226 90 I HA -0.255 3.915 4.170 0.000 0.000 0.245 90 I C 2.452 178.563 176.117 -0.011 0.000 1.100 90 I CA 1.005 62.304 61.300 -0.002 0.000 1.374 90 I CB -0.386 37.622 38.000 0.013 0.000 1.057 90 I HN 0.141 nan 8.210 nan 0.000 0.413 91 A N 0.773 123.591 122.820 -0.004 0.000 2.019 91 A HA -0.190 4.130 4.320 0.000 0.000 0.219 91 A C 1.747 179.317 177.584 -0.022 0.000 1.164 91 A CA 1.951 53.982 52.037 -0.010 0.000 0.644 91 A CB -0.718 18.282 19.000 0.001 0.000 0.805 91 A HN 0.493 nan 8.150 nan 0.000 0.449 92 N N -1.651 117.036 118.700 -0.021 0.000 2.230 92 N HA 0.342 5.082 4.740 0.000 0.000 0.202 92 N C 0.935 176.422 175.510 -0.038 0.000 1.119 92 N CA 0.754 53.787 53.050 -0.029 0.000 0.851 92 N CB 0.632 39.104 38.487 -0.024 0.000 0.990 92 N HN 0.521 nan 8.380 nan 0.000 0.497 93 G N 0.459 109.233 108.800 -0.043 0.000 2.184 93 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 93 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 93 G C 0.027 174.903 174.900 -0.041 0.000 0.975 93 G CA -0.275 44.794 45.100 -0.052 0.000 0.642 93 G HN 0.192 nan 8.290 nan 0.000 0.536 94 I N 1.329 121.880 120.570 -0.032 0.000 2.668 94 I HA 0.237 4.407 4.170 0.000 0.000 0.285 94 I C 1.349 177.448 176.117 -0.030 0.000 1.168 94 I CA -0.095 61.188 61.300 -0.028 0.000 1.424 94 I CB -0.045 37.942 38.000 -0.020 0.000 1.377 94 I HN 0.626 nan 8.210 nan 0.000 0.560 95 C N 3.170 122.448 119.300 -0.037 0.000 3.495 95 C HA 0.355 4.815 4.460 0.000 0.000 0.201 95 C C 0.716 175.675 174.990 -0.052 0.000 1.408 95 C CA -0.871 58.118 59.018 -0.049 0.000 1.367 95 C CB -0.537 27.162 27.740 -0.069 0.000 1.845 95 C HN 0.771 nan 8.230 nan 0.000 0.500 96 D N 0.699 121.079 120.400 -0.033 0.000 2.325 96 D HA 0.091 4.731 4.640 0.000 0.000 0.225 96 D C 0.233 176.522 176.300 -0.019 0.000 1.096 96 D CA 0.294 54.279 54.000 -0.026 0.000 0.844 96 D CB -0.089 40.702 40.800 -0.014 0.000 0.925 96 D HN 0.758 nan 8.370 nan 0.000 0.513 97 N N -1.414 117.272 118.700 -0.024 0.000 2.825 97 N HA 0.155 4.895 4.740 0.000 0.000 0.253 97 N C 0.273 175.766 175.510 -0.027 0.000 1.426 97 N CA -0.964 52.080 53.050 -0.010 0.000 0.851 97 N CB 0.938 39.433 38.487 0.015 0.000 1.470 97 N HN -0.143 nan 8.380 nan 0.000 0.517 98 L N 0.456 121.672 121.223 -0.010 0.000 1.990 98 L HA 0.001 4.341 4.340 0.000 0.000 0.213 98 L C 1.814 178.671 176.870 -0.023 0.000 1.072 98 L CA 1.647 56.475 54.840 -0.020 0.000 0.755 98 L CB -0.960 41.114 42.059 0.025 0.000 0.889 98 L HN 0.766 nan 8.230 nan 0.000 0.432 99 L N -1.422 119.804 121.223 0.004 0.000 1.990 99 L HA -0.285 4.055 4.340 0.000 0.000 0.213 99 L C 2.491 179.353 176.870 -0.014 0.000 1.072 99 L CA 2.417 57.256 54.840 -0.002 0.000 0.755 99 L CB -0.678 41.388 42.059 0.011 0.000 0.889 99 L HN 0.439 nan 8.230 nan 0.000 0.432 100 T N -1.623 112.922 114.554 -0.015 0.000 2.833 100 T HA -0.159 4.191 4.350 0.000 0.000 0.269 100 T C 1.642 176.318 174.700 -0.041 0.000 1.054 100 T CA 1.840 63.928 62.100 -0.019 0.000 1.135 100 T CB -0.201 68.658 68.868 -0.015 0.000 0.869 100 T HN 0.526 nan 8.240 nan 0.000 0.466 101 T N 0.921 115.427 114.554 -0.080 0.000 2.904 101 T HA 0.014 4.364 4.350 0.000 0.000 0.267 101 T C 1.938 176.587 174.700 -0.085 0.000 1.059 101 T CA 0.797 62.805 62.100 -0.153 0.000 1.137 101 T CB -0.181 68.486 68.868 -0.334 0.000 0.879 101 T HN 0.210 nan 8.240 nan 0.000 0.467 102 V N 0.626 120.519 119.914 -0.035 0.000 2.453 102 V HA -0.136 3.984 4.120 0.000 0.000 0.247 102 V C 2.693 178.809 176.094 0.037 0.000 1.048 102 V CA 1.107 63.423 62.300 0.026 0.000 1.049 102 V CB -0.605 31.214 31.823 -0.006 0.000 0.672 102 V HN 0.573 nan 8.190 nan 0.000 0.457 103 C N -0.457 118.855 119.300 0.021 0.000 2.435 103 C HA -0.063 4.397 4.460 0.000 0.000 0.279 103 C C 2.653 177.686 174.990 0.070 0.000 1.321 103 C CA 0.934 59.975 59.018 0.039 0.000 1.752 103 C CB -0.924 26.831 27.740 0.024 0.000 1.959 103 C HN 0.629 nan 8.230 nan 0.000 0.500 104 L N 0.742 121.992 121.223 0.044 0.000 2.056 104 L HA -0.127 4.213 4.340 0.000 0.000 0.207 104 L C 2.566 179.506 176.870 0.117 0.000 1.078 104 L CA 1.962 56.825 54.840 0.039 0.000 0.749 104 L CB -0.603 41.449 42.059 -0.011 0.000 0.901 104 L HN 0.278 nan 8.230 nan 0.000 0.433 105 T N -0.802 113.831 114.554 0.131 0.000 2.777 105 T HA -0.066 4.284 4.350 0.000 0.000 0.266 105 T C 1.258 176.077 174.700 0.199 0.000 1.040 105 T CA 1.237 63.443 62.100 0.176 0.000 1.141 105 T CB -0.504 68.482 68.868 0.196 0.000 0.868 105 T HN 0.543 nan 8.240 nan 0.000 0.444 106 G N 0.779 109.665 108.800 0.142 0.000 3.959 106 G HA2 0.297 4.257 3.960 0.000 0.000 0.298 106 G HA3 0.297 4.257 3.960 0.000 0.000 0.298 106 G C 0.830 175.739 174.900 0.016 0.000 1.211 106 G CA -0.389 44.745 45.100 0.057 0.000 1.001 106 G HN 0.628 nan 8.290 nan 0.000 0.561 107 Y N -0.527 119.756 120.300 -0.029 0.000 2.384 107 Y HA -0.164 4.386 4.550 0.000 0.000 0.289 107 Y C 2.102 177.951 175.900 -0.085 0.000 1.152 107 Y CA 1.219 59.287 58.100 -0.053 0.000 1.258 107 Y CB -0.233 38.201 38.460 -0.042 0.000 0.979 107 Y HN 0.357 nan 8.280 nan 0.000 0.549 108 Q N 0.641 119.931 119.800 -0.851 0.000 2.436 108 Q HA 0.003 4.343 4.340 0.000 0.000 0.209 108 Q C 0.843 176.630 176.000 -0.356 0.000 0.965 108 Q CA 1.079 56.470 55.803 -0.686 0.000 0.910 108 Q CB 0.031 28.361 28.738 -0.680 0.000 0.980 108 Q HN 0.582 nan 8.270 nan 0.000 0.491 109 K N -0.159 120.090 120.400 -0.252 0.000 2.592 109 K HA 0.265 4.585 4.320 0.000 0.000 0.203 109 K C -0.597 175.930 176.600 -0.123 0.000 1.070 109 K CA -0.139 56.071 56.287 -0.128 0.000 1.062 109 K CB 0.976 33.469 32.500 -0.013 0.000 0.814 109 K HN 0.049 nan 8.250 nan 0.000 0.502 110 L N 1.737 122.794 121.223 -0.277 0.000 2.290 110 L HA 0.392 4.732 4.340 0.000 0.000 0.284 110 L C -0.929 175.681 176.870 -0.433 0.000 1.078 110 L CA -0.387 54.341 54.840 -0.187 0.000 0.815 110 L CB 0.445 42.456 42.059 -0.080 0.000 1.162 110 L HN -0.001 nan 8.230 nan 0.000 0.435 111 F N 4.666 124.644 119.950 0.047 0.000 2.507 111 F HA 0.474 5.001 4.527 -0.000 0.000 0.328 111 F C 0.111 175.897 175.800 -0.023 0.000 1.136 111 F CA -0.483 57.542 58.000 0.042 0.000 0.930 111 F CB 1.360 40.425 39.000 0.107 0.000 1.166 111 F HN 0.171 nan 8.300 nan 0.000 0.436 112 I N 3.990 124.571 120.570 0.018 0.000 2.339 112 I HA 0.305 4.475 4.170 0.000 0.000 0.290 112 I C -1.057 174.888 176.117 -0.286 0.000 0.994 112 I CA -0.542 60.731 61.300 -0.045 0.000 1.191 112 I CB 1.194 39.206 38.000 0.020 0.000 1.343 112 I HN 0.437 nan 8.210 nan 0.000 0.458 113 F N 7.149 127.105 119.950 0.009 0.000 2.310 113 F HA 0.377 4.904 4.527 -0.000 0.000 0.365 113 F C -2.138 173.615 175.800 -0.078 0.000 1.080 113 F CA -2.380 55.567 58.000 -0.089 0.000 1.187 113 F CB 0.472 39.330 39.000 -0.238 0.000 1.465 113 F HN 0.213 nan 8.300 nan 0.000 0.496 114 P HA -0.073 nan 4.420 nan 0.000 0.264 114 P C -0.488 176.777 177.300 -0.059 0.000 1.183 114 P CA 0.253 63.371 63.100 0.030 0.000 0.763 114 P CB 0.504 32.232 31.700 0.047 0.000 0.807 115 N N 3.785 122.467 118.700 -0.029 0.000 2.454 115 N HA 0.536 5.276 4.740 0.000 0.000 0.291 115 N C -1.148 174.351 175.510 -0.018 0.000 1.079 115 N CA -0.373 52.641 53.050 -0.060 0.000 0.893 115 N CB 0.932 39.384 38.487 -0.058 0.000 1.512 115 N HN 0.421 nan 8.380 nan 0.000 0.497 116 M N 0.981 120.569 119.600 -0.021 0.000 3.069 116 M HA 0.341 4.821 4.480 0.000 0.000 0.274 116 M C -1.683 174.639 176.300 0.037 0.000 1.146 116 M CA -0.992 54.331 55.300 0.038 0.000 0.807 116 M CB 1.227 33.895 32.600 0.112 0.000 1.621 116 M HN 0.191 nan 8.290 nan 0.000 0.521 117 N N 1.044 119.783 118.700 0.065 0.000 2.492 117 N HA 0.075 4.815 4.740 0.000 0.000 0.260 117 N C 0.555 176.127 175.510 0.103 0.000 1.215 117 N CA -0.003 53.085 53.050 0.064 0.000 0.923 117 N CB 1.219 39.745 38.487 0.066 0.000 1.092 117 N HN 0.788 nan 8.380 nan 0.000 0.448 118 I N 4.445 125.066 120.570 0.084 0.000 2.300 118 I HA -0.272 3.898 4.170 0.000 0.000 0.252 118 I C 2.512 178.734 176.117 0.176 0.000 1.119 118 I CA 1.561 62.942 61.300 0.136 0.000 1.384 118 I CB -0.337 37.714 38.000 0.084 0.000 1.062 118 I HN 0.706 nan 8.210 nan 0.000 0.426 119 R N -0.145 120.425 120.500 0.117 0.000 2.075 119 R HA -0.150 4.190 4.340 0.000 0.000 0.232 119 R C 2.232 178.593 176.300 0.102 0.000 1.126 119 R CA 1.868 58.023 56.100 0.093 0.000 0.963 119 R CB -0.282 30.057 30.300 0.064 0.000 0.858 119 R HN 0.355 nan 8.270 nan 0.000 0.435 120 M N -0.611 119.064 119.600 0.125 0.000 2.117 120 M HA -0.208 4.272 4.480 0.000 0.000 0.262 120 M C 2.099 178.491 176.300 0.154 0.000 1.065 120 M CA 1.630 57.004 55.300 0.124 0.000 1.114 120 M CB -0.550 32.132 32.600 0.136 0.000 1.361 120 M HN 0.380 nan 8.290 nan 0.000 0.408 121 W N 1.145 122.449 121.300 0.007 0.000 2.341 121 W HA -0.165 4.495 4.660 -0.000 0.000 0.283 121 W C 1.650 178.160 176.519 -0.015 0.000 1.215 121 W CA 1.467 58.812 57.345 -0.001 0.000 1.211 121 W CB -0.240 29.220 29.460 0.000 0.000 1.131 121 W HN 0.282 nan 8.180 nan 0.000 0.552 122 G N 0.506 109.284 108.800 -0.038 0.000 2.848 122 G HA2 -0.181 3.779 3.960 0.000 0.000 0.208 122 G HA3 -0.181 3.779 3.960 0.000 0.000 0.208 122 G C 0.591 175.375 174.900 -0.194 0.000 1.152 122 G CA -0.342 44.668 45.100 -0.149 0.000 0.789 122 G HN 0.106 nan 8.290 nan 0.000 0.531 123 N N 1.074 119.675 118.700 -0.166 0.000 2.411 123 N HA 0.043 4.783 4.740 0.000 0.000 0.261 123 N C -1.444 173.879 175.510 -0.311 0.000 1.248 123 N CA -1.038 51.901 53.050 -0.185 0.000 0.885 123 N CB 1.874 40.326 38.487 -0.058 0.000 1.062 123 N HN -0.087 nan 8.380 nan 0.000 0.471 124 P HA -0.086 nan 4.420 nan 0.000 0.215 124 P C 0.888 177.905 177.300 -0.472 0.000 1.157 124 P CA 1.461 64.225 63.100 -0.559 0.000 0.863 124 P CB 0.021 31.242 31.700 -0.797 0.000 0.787 125 F N -1.118 118.787 119.950 -0.075 0.000 2.102 125 F HA -0.126 4.401 4.527 0.000 0.000 0.298 125 F C 2.309 178.062 175.800 -0.078 0.000 1.105 125 F CA 0.400 58.362 58.000 -0.064 0.000 1.239 125 F CB -1.417 37.557 39.000 -0.044 0.000 0.991 125 F HN -0.153 nan 8.300 nan 0.000 0.474 126 L N 0.340 121.585 121.223 0.037 0.000 1.989 126 L HA -0.224 4.116 4.340 0.000 0.000 0.211 126 L C 2.429 179.216 176.870 -0.138 0.000 1.071 126 L CA 1.838 56.656 54.840 -0.036 0.000 0.749 126 L CB -0.860 41.157 42.059 -0.069 0.000 0.890 126 L HN 0.049 nan 8.230 nan 0.000 0.431 127 Q N 0.052 119.703 119.800 -0.248 0.000 2.124 127 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 127 Q C 2.301 178.199 176.000 -0.169 0.000 0.977 127 Q CA 1.828 57.455 55.803 -0.295 0.000 0.850 127 Q CB -0.412 28.107 28.738 -0.364 0.000 0.901 127 Q HN 0.631 nan 8.270 nan 0.000 0.429 128 K N 0.689 121.019 120.400 -0.117 0.000 2.097 128 K HA -0.090 4.230 4.320 0.000 0.000 0.205 128 K C 1.533 178.114 176.600 -0.033 0.000 1.050 128 K CA 1.162 57.413 56.287 -0.062 0.000 0.938 128 K CB 0.008 32.493 32.500 -0.026 0.000 0.718 128 K HN 0.223 nan 8.250 nan 0.000 0.442 129 N N 0.403 119.092 118.700 -0.020 0.000 2.188 129 N HA -0.091 4.649 4.740 0.000 0.000 0.184 129 N C 1.808 177.310 175.510 -0.013 0.000 1.018 129 N CA 1.055 54.102 53.050 -0.005 0.000 0.858 129 N CB -0.002 38.492 38.487 0.012 0.000 0.989 129 N HN 0.153 nan 8.380 nan 0.000 0.426 130 I N 1.104 121.654 120.570 -0.034 0.000 2.315 130 I HA -0.231 3.939 4.170 0.000 0.000 0.248 130 I C 1.410 177.518 176.117 -0.015 0.000 1.117 130 I CA 1.013 62.302 61.300 -0.019 0.000 1.404 130 I CB -0.256 37.715 38.000 -0.047 0.000 1.071 130 I HN 0.130 nan 8.210 nan 0.000 0.419 131 D N 0.832 121.212 120.400 -0.034 0.000 2.097 131 D HA -0.185 4.455 4.640 0.000 0.000 0.195 131 D C 2.024 178.317 176.300 -0.011 0.000 0.989 131 D CA 1.115 55.101 54.000 -0.024 0.000 0.827 131 D CB -0.366 40.413 40.800 -0.035 0.000 0.966 131 D HN 0.174 nan 8.370 nan 0.000 0.456 132 L N 0.643 121.859 121.223 -0.012 0.000 2.046 132 L HA -0.122 4.218 4.340 0.000 0.000 0.208 132 L C 2.185 179.054 176.870 -0.002 0.000 1.077 132 L CA 1.371 56.206 54.840 -0.008 0.000 0.747 132 L CB -0.570 41.483 42.059 -0.009 0.000 0.896 132 L HN 0.011 nan 8.230 nan 0.000 0.432 133 L N -0.664 120.561 121.223 0.003 0.000 1.994 133 L HA -0.253 4.087 4.340 0.000 0.000 0.208 133 L C 2.584 179.464 176.870 0.017 0.000 1.071 133 L CA 1.697 56.544 54.840 0.013 0.000 0.745 133 L CB -0.558 41.513 42.059 0.020 0.000 0.892 133 L HN 0.218 nan 8.230 nan 0.000 0.431 134 K N -0.049 120.361 120.400 0.017 0.000 2.209 134 K HA -0.140 4.180 4.320 0.000 0.000 0.204 134 K C 1.467 178.074 176.600 0.011 0.000 1.048 134 K CA 1.320 57.618 56.287 0.018 0.000 0.940 134 K CB -0.273 32.243 32.500 0.026 0.000 0.729 134 K HN 0.446 nan 8.250 nan 0.000 0.451 135 N N 0.688 119.393 118.700 0.009 0.000 2.461 135 N HA -0.008 4.732 4.740 0.000 0.000 0.188 135 N C 0.204 175.722 175.510 0.014 0.000 1.134 135 N CA 0.012 53.066 53.050 0.007 0.000 0.878 135 N CB 0.250 38.738 38.487 0.002 0.000 0.972 135 N HN 0.147 nan 8.380 nan 0.000 0.456 136 N N 0.907 119.621 118.700 0.023 0.000 2.433 136 N HA 0.037 4.777 4.740 0.000 0.000 0.270 136 N C -0.912 174.647 175.510 0.082 0.000 1.354 136 N CA 0.096 53.176 53.050 0.051 0.000 0.889 136 N CB 0.700 39.211 38.487 0.041 0.000 1.285 136 N HN 0.030 nan 8.380 nan 0.000 0.503 137 D N -0.252 120.164 120.400 0.026 0.000 3.076 137 D HA -0.128 4.512 4.640 0.000 0.000 0.218 137 D C -0.374 175.884 176.300 -0.071 0.000 1.156 137 D CA 0.582 54.568 54.000 -0.023 0.000 0.921 137 D CB -1.202 39.583 40.800 -0.025 0.000 1.113 137 D HN 0.059 nan 8.370 nan 0.000 0.418 138 V N 1.403 121.297 119.914 -0.033 0.000 2.370 138 V HA 0.167 4.287 4.120 0.000 0.000 0.279 138 V C 0.613 176.657 176.094 -0.083 0.000 1.029 138 V CA -0.655 61.602 62.300 -0.072 0.000 0.870 138 V CB 1.898 33.725 31.823 0.007 0.000 0.984 138 V HN -0.111 nan 8.190 nan 0.000 0.451 139 K N 4.311 124.599 120.400 -0.186 0.000 2.297 139 K HA 0.478 4.798 4.320 0.000 0.000 0.286 139 K C -0.639 176.063 176.600 0.170 0.000 1.053 139 K CA -0.217 56.048 56.287 -0.037 0.000 0.940 139 K CB 1.576 33.914 32.500 -0.269 0.000 1.019 139 K HN 0.411 nan 8.250 nan 0.000 0.475 140 V N 4.310 124.375 119.914 0.252 0.000 2.444 140 V HA 0.183 4.303 4.120 0.000 0.000 0.294 140 V C -0.450 175.665 176.094 0.035 0.000 1.022 140 V CA -1.163 61.214 62.300 0.128 0.000 0.850 140 V CB 1.063 32.943 31.823 0.094 0.000 0.992 140 V HN 0.628 nan 8.190 nan 0.000 0.426 141 Y N 2.818 122.797 120.300 -0.534 0.000 2.397 141 Y HA 0.283 4.833 4.550 -0.000 0.000 0.335 141 Y C 0.933 176.632 175.900 -0.335 0.000 1.213 141 Y CA 0.543 58.109 58.100 -0.891 0.000 1.391 141 Y CB 1.181 38.934 38.460 -1.179 0.000 1.293 141 Y HN 0.614 nan 8.280 nan 0.000 0.557 142 S N 7.858 123.131 115.700 -0.711 0.000 2.411 142 S HA 0.297 4.767 4.470 0.000 0.000 0.294 142 S C -2.523 171.836 174.600 -0.403 0.000 1.115 142 S CA -1.370 56.623 58.200 -0.345 0.000 1.071 142 S CB 0.489 63.537 63.200 -0.252 0.000 0.967 142 S HN 0.470 nan 8.310 nan 0.000 0.488 143 P HA -0.006 nan 4.420 nan 0.000 0.263 143 P C -0.432 176.786 177.300 -0.137 0.000 1.175 143 P CA 0.056 63.034 63.100 -0.204 0.000 0.761 143 P CB 0.350 31.665 31.700 -0.641 0.000 0.794 144 D N 2.879 123.286 120.400 0.012 0.000 2.362 144 D HA 0.246 4.886 4.640 0.000 0.000 0.242 144 D C 0.276 176.539 176.300 -0.061 0.000 1.132 144 D CA 0.552 54.552 54.000 0.001 0.000 0.907 144 D CB 0.603 41.440 40.800 0.061 0.000 1.195 144 D HN 0.282 nan 8.370 nan 0.000 0.429 145 M N 1.788 121.361 119.600 -0.046 0.000 2.326 145 M HA 0.188 4.668 4.480 0.000 0.000 0.292 145 M C -0.265 176.022 176.300 -0.023 0.000 1.081 145 M CA -0.770 54.503 55.300 -0.046 0.000 0.919 145 M CB 2.286 34.859 32.600 -0.045 0.000 1.634 145 M HN 0.389 nan 8.290 nan 0.000 0.451 146 N N 1.974 120.662 118.700 -0.020 0.000 3.379 146 N HA 0.635 5.375 4.740 0.000 0.000 0.350 146 N C -0.992 174.514 175.510 -0.008 0.000 1.553 146 N CA -0.564 52.479 53.050 -0.012 0.000 0.712 146 N CB 1.269 39.749 38.487 -0.012 0.000 1.880 146 N HN 0.691 nan 8.380 nan 0.000 0.648 159 N N 0.827 119.524 118.700 -0.005 0.000 2.710 159 N HA 0.500 5.240 4.740 0.000 0.000 0.257 159 N C -0.760 174.720 175.510 -0.049 0.000 1.327 159 N CA -0.946 52.095 53.050 -0.015 0.000 0.861 159 N CB 1.022 39.506 38.487 -0.005 0.000 1.532 159 N HN 0.323 nan 8.380 nan 0.000 0.499 160 I N -0.907 119.609 120.570 -0.090 0.000 2.779 160 I HA 0.655 4.825 4.170 0.000 0.000 0.285 160 I C -0.021 176.042 176.117 -0.090 0.000 1.134 160 I CA 0.225 61.437 61.300 -0.147 0.000 1.398 160 I CB 0.928 38.755 38.000 -0.290 0.000 1.404 160 I HN 0.742 nan 8.210 nan 0.000 0.587 161 T N 3.533 118.039 114.554 -0.079 0.000 2.906 161 T HA 0.548 4.898 4.350 0.000 0.000 0.295 161 T C -0.010 174.666 174.700 -0.040 0.000 1.075 161 T CA -1.158 60.915 62.100 -0.046 0.000 1.005 161 T CB 1.136 69.987 68.868 -0.029 0.000 1.136 161 T HN 0.655 nan 8.240 nan 0.000 0.498 162 M N 1.931 121.517 119.600 -0.023 0.000 2.252 162 M HA 0.292 4.772 4.480 0.000 0.000 0.333 162 M C -2.222 174.066 176.300 -0.020 0.000 1.111 162 M CA -2.007 53.285 55.300 -0.013 0.000 1.140 162 M CB -0.556 32.077 32.600 0.055 0.000 1.538 162 M HN 0.525 nan 8.290 nan 0.000 0.448 163 P HA 0.164 nan 4.420 nan 0.000 0.275 163 P C -0.752 176.506 177.300 -0.069 0.000 1.227 163 P CA -0.404 62.600 63.100 -0.160 0.000 0.781 163 P CB 0.252 31.661 31.700 -0.485 0.000 0.906 164 N N 2.209 120.862 118.700 -0.079 0.000 2.379 164 N HA 0.136 4.876 4.740 0.000 0.000 0.260 164 N C 0.662 176.112 175.510 -0.099 0.000 1.254 164 N CA -0.779 52.215 53.050 -0.094 0.000 0.958 164 N CB 0.694 39.135 38.487 -0.077 0.000 1.208 164 N HN 0.048 nan 8.380 nan 0.000 0.532 165 I N 0.436 120.932 120.570 -0.124 0.000 2.179 165 I HA -0.232 3.938 4.170 0.000 0.000 0.242 165 I C 2.547 178.606 176.117 -0.096 0.000 1.088 165 I CA 1.472 62.709 61.300 -0.104 0.000 1.357 165 I CB -1.504 36.431 38.000 -0.108 0.000 1.051 165 I HN 0.799 nan 8.210 nan 0.000 0.409 166 E N 1.229 121.384 120.200 -0.075 0.000 2.130 166 E HA -0.265 4.085 4.350 0.000 0.000 0.196 166 E C 1.864 178.451 176.600 -0.021 0.000 0.998 166 E CA 1.883 58.251 56.400 -0.053 0.000 0.806 166 E CB -0.053 29.631 29.700 -0.027 0.000 0.738 166 E HN 0.592 nan 8.360 nan 0.000 0.459 167 N N -0.536 118.158 118.700 -0.010 0.000 2.250 167 N HA -0.111 4.629 4.740 0.000 0.000 0.181 167 N C 1.951 177.489 175.510 0.046 0.000 1.017 167 N CA 0.871 53.956 53.050 0.058 0.000 0.866 167 N CB 0.208 38.740 38.487 0.075 0.000 0.985 167 N HN 0.108 nan 8.380 nan 0.000 0.429 168 V N 0.215 120.057 119.914 -0.121 0.000 2.719 168 V HA -0.036 4.084 4.120 0.000 0.000 0.252 168 V C 1.805 177.893 176.094 -0.009 0.000 1.065 168 V CA 1.088 63.291 62.300 -0.162 0.000 1.086 168 V CB -0.296 31.150 31.823 -0.628 0.000 0.700 168 V HN 0.132 nan 8.190 nan 0.000 0.467 169 L N 1.230 122.409 121.223 -0.072 0.000 2.056 169 L HA -0.008 4.332 4.340 0.000 0.000 0.207 169 L C 2.294 179.108 176.870 -0.093 0.000 1.078 169 L CA 2.256 57.017 54.840 -0.131 0.000 0.749 169 L CB -1.404 40.518 42.059 -0.229 0.000 0.901 169 L HN 0.423 nan 8.230 nan 0.000 0.433 170 N N -1.438 117.267 118.700 0.008 0.000 2.080 170 N HA -0.220 4.520 4.740 0.000 0.000 0.189 170 N C 1.711 177.303 175.510 0.137 0.000 1.036 170 N CA 1.299 54.386 53.050 0.062 0.000 0.846 170 N CB -0.352 38.207 38.487 0.121 0.000 1.015 170 N HN 0.227 nan 8.380 nan 0.000 0.423 171 F N 0.650 120.669 119.950 0.114 0.000 2.161 171 F HA -0.117 4.410 4.527 -0.000 0.000 0.300 171 F C 1.855 177.709 175.800 0.090 0.000 1.089 171 F CA 0.950 59.064 58.000 0.191 0.000 1.282 171 F CB -0.211 39.020 39.000 0.385 0.000 1.010 171 F HN -0.142 nan 8.300 nan 0.000 0.485 172 V N -0.571 119.304 119.914 -0.066 0.000 2.535 172 V HA -0.149 3.971 4.120 0.000 0.000 0.246 172 V C 1.610 177.426 176.094 -0.463 0.000 1.045 172 V CA 0.905 62.844 62.300 -0.602 0.000 1.058 172 V CB -0.356 31.085 31.823 -0.637 0.000 0.689 172 V HN 0.144 nan 8.190 nan 0.000 0.461 173 L N 0.591 121.630 121.223 -0.306 0.000 2.728 173 L HA 0.314 4.654 4.340 0.000 0.000 0.235 173 L C 0.610 177.405 176.870 -0.125 0.000 1.197 173 L CA 0.452 55.115 54.840 -0.295 0.000 0.992 173 L CB -1.415 40.361 42.059 -0.472 0.000 1.263 173 L HN 0.298 nan 8.230 nan 0.000 0.484 174 N N 0.000 118.661 118.700 -0.066 0.000 1.763 174 N HA 0.000 4.740 4.740 0.000 0.000 0.220 174 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 174 N CB 0.000 38.491 38.487 0.006 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667