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 3is8_1_U DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.861 174.900 -0.065 0.000 0.946 3 G CA 0.000 45.039 45.100 -0.101 0.000 0.502 4 D N 1.811 122.183 120.400 -0.046 0.000 2.351 4 D HA 0.169 4.809 4.640 -0.000 0.000 0.251 4 D C 1.088 177.361 176.300 -0.045 0.000 1.137 4 D CA -0.258 53.723 54.000 -0.032 0.000 0.879 4 D CB 1.373 42.168 40.800 -0.008 0.000 1.181 4 D HN 0.340 nan 8.370 nan 0.000 0.448 5 K N 2.509 122.883 120.400 -0.044 0.000 2.147 5 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 5 K C 1.691 178.234 176.600 -0.095 0.000 1.049 5 K CA 0.823 57.074 56.287 -0.060 0.000 0.936 5 K CB 0.299 32.770 32.500 -0.049 0.000 0.722 5 K HN 0.377 nan 8.250 nan 0.000 0.446 6 K N 0.421 120.749 120.400 -0.119 0.000 2.228 6 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 6 K C 2.046 178.455 176.600 -0.319 0.000 1.051 6 K CA 0.577 56.710 56.287 -0.257 0.000 0.960 6 K CB 0.011 32.339 32.500 -0.286 0.000 0.743 6 K HN -0.023 nan 8.250 nan 0.000 0.458 7 V N 2.014 121.806 119.914 -0.202 0.000 2.307 7 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 7 V C 2.322 178.394 176.094 -0.037 0.000 1.045 7 V CA 1.397 63.645 62.300 -0.087 0.000 1.024 7 V CB -0.348 31.454 31.823 -0.034 0.000 0.651 7 V HN 0.192 nan 8.190 nan 0.000 0.449 8 I N 0.044 120.582 120.570 -0.055 0.000 2.208 8 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 8 I C 2.671 178.758 176.117 -0.051 0.000 1.097 8 I CA 2.183 63.457 61.300 -0.042 0.000 1.363 8 I CB -0.427 37.543 38.000 -0.049 0.000 1.051 8 I HN 0.435 nan 8.210 nan 0.000 0.413 9 Q N 0.230 119.973 119.800 -0.096 0.000 2.119 9 Q HA -0.240 4.100 4.340 -0.000 0.000 0.201 9 Q C 2.257 178.178 176.000 -0.131 0.000 0.972 9 Q CA 1.399 57.127 55.803 -0.125 0.000 0.847 9 Q CB -0.076 28.557 28.738 -0.174 0.000 0.903 9 Q HN 0.553 nan 8.270 nan 0.000 0.433 10 H N 0.568 119.568 119.070 -0.118 0.000 2.353 10 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 10 H C 2.230 177.526 175.328 -0.054 0.000 1.090 10 H CA 1.596 57.590 56.048 -0.091 0.000 1.327 10 H CB -0.073 29.620 29.762 -0.116 0.000 1.383 10 H HN 0.308 nan 8.280 nan 0.000 0.508 11 L N 0.470 121.739 121.223 0.076 0.000 2.042 11 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 11 L C 2.333 179.215 176.870 0.021 0.000 1.076 11 L CA 0.970 55.833 54.840 0.038 0.000 0.749 11 L CB -0.413 41.661 42.059 0.024 0.000 0.893 11 L HN 0.213 nan 8.230 nan 0.000 0.432 12 N N 0.237 118.939 118.700 0.003 0.000 2.289 12 N HA -0.190 4.550 4.740 -0.000 0.000 0.184 12 N C 1.788 177.295 175.510 -0.006 0.000 1.016 12 N CA 1.115 54.160 53.050 -0.008 0.000 0.872 12 N CB -0.012 38.460 38.487 -0.024 0.000 0.973 12 N HN 0.348 nan 8.380 nan 0.000 0.433 13 K N 0.614 121.013 120.400 -0.002 0.000 2.062 13 K HA -0.002 4.317 4.320 -0.000 0.000 0.205 13 K C 1.761 178.375 176.600 0.024 0.000 1.051 13 K CA 0.643 56.933 56.287 0.006 0.000 0.941 13 K CB 0.088 32.593 32.500 0.008 0.000 0.719 13 K HN -0.068 nan 8.250 nan 0.000 0.440 14 I N 1.802 122.394 120.570 0.038 0.000 2.208 14 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 14 I C 2.347 178.478 176.117 0.023 0.000 1.097 14 I CA 0.957 62.277 61.300 0.033 0.000 1.363 14 I CB -1.293 36.723 38.000 0.027 0.000 1.051 14 I HN 0.289 nan 8.210 nan 0.000 0.413 15 L N 1.660 122.893 121.223 0.017 0.000 2.046 15 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 15 L C 2.437 179.307 176.870 0.000 0.000 1.077 15 L CA 2.192 57.039 54.840 0.011 0.000 0.747 15 L CB -1.307 40.755 42.059 0.006 0.000 0.896 15 L HN 0.211 nan 8.230 nan 0.000 0.432 16 G N -0.701 108.097 108.800 -0.004 0.000 2.442 16 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.219 16 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.219 16 G C 1.409 176.301 174.900 -0.014 0.000 1.141 16 G CA 1.160 46.252 45.100 -0.012 0.000 0.763 16 G HN 0.615 nan 8.290 nan 0.000 0.554 17 N N 0.080 118.779 118.700 -0.001 0.000 2.142 17 N HA -0.073 4.666 4.740 -0.000 0.000 0.186 17 N C 2.074 177.576 175.510 -0.014 0.000 1.023 17 N CA 0.851 53.901 53.050 0.001 0.000 0.852 17 N CB -0.031 38.471 38.487 0.025 0.000 0.998 17 N HN 0.175 nan 8.380 nan 0.000 0.424 18 E N 1.273 121.474 120.200 0.002 0.000 2.085 18 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 18 E C 2.148 178.715 176.600 -0.055 0.000 0.994 18 E CA 0.774 57.173 56.400 -0.002 0.000 0.801 18 E CB -0.358 29.363 29.700 0.034 0.000 0.743 18 E HN 0.445 nan 8.360 nan 0.000 0.453 19 L N 0.423 121.617 121.223 -0.049 0.000 2.131 19 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 19 L C 2.509 179.323 176.870 -0.095 0.000 1.092 19 L CA 0.761 55.561 54.840 -0.067 0.000 0.759 19 L CB -0.361 41.668 42.059 -0.050 0.000 0.903 19 L HN 0.080 nan 8.230 nan 0.000 0.435 20 I N -0.301 120.211 120.570 -0.097 0.000 2.233 20 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 20 I C 2.818 178.804 176.117 -0.219 0.000 1.093 20 I CA 0.999 62.228 61.300 -0.118 0.000 1.380 20 I CB -0.427 37.523 38.000 -0.083 0.000 1.067 20 I HN 0.177 nan 8.210 nan 0.000 0.413 21 A N 1.207 123.850 122.820 -0.294 0.000 1.908 21 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 21 A C 2.285 179.457 177.584 -0.687 0.000 1.181 21 A CA 1.594 53.227 52.037 -0.674 0.000 0.627 21 A CB -0.887 17.823 19.000 -0.483 0.000 0.818 21 A HN 0.352 nan 8.150 nan 0.000 0.445 22 I N 0.167 120.557 120.570 -0.299 0.000 2.118 22 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 22 I C 2.153 178.233 176.117 -0.062 0.000 1.070 22 I CA 1.731 62.950 61.300 -0.136 0.000 1.327 22 I CB -0.421 37.519 38.000 -0.100 0.000 1.034 22 I HN 0.318 nan 8.210 nan 0.000 0.405 23 N N 0.097 118.738 118.700 -0.098 0.000 2.216 23 N HA -0.207 4.533 4.740 -0.000 0.000 0.183 23 N C 1.707 177.200 175.510 -0.029 0.000 1.017 23 N CA 0.937 53.962 53.050 -0.042 0.000 0.861 23 N CB -0.374 38.071 38.487 -0.070 0.000 0.986 23 N HN 0.458 nan 8.380 nan 0.000 0.428 24 Q N -0.483 119.238 119.800 -0.132 0.000 2.046 24 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 24 Q C 1.215 177.201 176.000 -0.022 0.000 0.975 24 Q CA 1.182 56.877 55.803 -0.180 0.000 0.836 24 Q CB -0.079 28.547 28.738 -0.186 0.000 0.896 24 Q HN 0.316 nan 8.270 nan 0.000 0.428 25 Y N -0.584 119.742 120.300 0.044 0.000 2.242 25 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 25 Y C 1.975 177.978 175.900 0.171 0.000 1.137 25 Y CA 0.460 58.659 58.100 0.165 0.000 1.181 25 Y CB -0.973 37.595 38.460 0.180 0.000 0.989 25 Y HN 0.212 nan 8.280 nan 0.000 0.527 26 F N -0.268 119.783 119.950 0.169 0.000 2.146 26 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 26 F C 2.225 178.082 175.800 0.095 0.000 1.096 26 F CA 0.810 58.894 58.000 0.140 0.000 1.275 26 F CB -0.387 38.660 39.000 0.080 0.000 1.008 26 F HN 0.018 nan 8.300 nan 0.000 0.480 27 L N 0.120 121.464 121.223 0.203 0.000 2.017 27 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 27 L C 2.317 179.173 176.870 -0.023 0.000 1.073 27 L CA 2.097 56.965 54.840 0.047 0.000 0.745 27 L CB -1.310 40.722 42.059 -0.044 0.000 0.894 27 L HN 0.232 nan 8.230 nan 0.000 0.432 28 H N -1.777 117.264 119.070 -0.047 0.000 2.319 28 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 28 H C 2.464 177.713 175.328 -0.131 0.000 1.092 28 H CA 1.329 57.237 56.048 -0.233 0.000 1.302 28 H CB -0.027 29.653 29.762 -0.137 0.000 1.373 28 H HN 0.467 nan 8.280 nan 0.000 0.497 29 S N 0.339 116.167 115.700 0.213 0.000 2.359 29 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 29 S C 2.178 176.800 174.600 0.036 0.000 1.039 29 S CA 1.529 59.851 58.200 0.204 0.000 1.042 29 S CB 0.011 63.227 63.200 0.027 0.000 0.915 29 S HN 0.221 nan 8.310 nan 0.000 0.439 30 R N 0.396 120.828 120.500 -0.114 0.000 2.119 30 R HA 0.299 4.639 4.340 -0.000 0.000 0.222 30 R C 2.384 178.568 176.300 -0.193 0.000 1.088 30 R CA 1.175 57.194 56.100 -0.134 0.000 0.984 30 R CB -0.672 29.563 30.300 -0.109 0.000 0.884 30 R HN 0.506 nan 8.270 nan 0.000 0.447 31 M N -1.386 118.031 119.600 -0.305 0.000 2.065 31 M HA -0.238 4.242 4.480 -0.000 0.000 0.259 31 M C 1.513 177.371 176.300 -0.736 0.000 1.069 31 M CA 1.585 56.478 55.300 -0.678 0.000 1.110 31 M CB -0.340 31.759 32.600 -0.835 0.000 1.328 31 M HN 0.188 nan 8.290 nan 0.000 0.405 32 W N 1.094 122.202 121.300 -0.320 0.000 2.338 32 W HA -0.158 4.502 4.660 0.000 0.000 0.304 32 W C 2.089 178.593 176.519 -0.024 0.000 1.212 32 W CA 1.457 58.765 57.345 -0.062 0.000 1.264 32 W CB -1.461 28.031 29.460 0.054 0.000 1.142 32 W HN 0.432 nan 8.180 nan 0.000 0.512 33 N N 0.086 118.872 118.700 0.143 0.000 2.120 33 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 33 N C 1.294 176.835 175.510 0.052 0.000 1.024 33 N CA 1.703 54.800 53.050 0.078 0.000 0.852 33 N CB -0.517 37.973 38.487 0.006 0.000 1.003 33 N HN 0.080 nan 8.380 nan 0.000 0.424 34 D N 0.027 120.397 120.400 -0.050 0.000 2.144 34 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 34 D C 1.130 177.487 176.300 0.094 0.000 0.984 34 D CA 0.887 54.855 54.000 -0.053 0.000 0.834 34 D CB 0.043 40.730 40.800 -0.188 0.000 0.955 34 D HN 0.287 nan 8.370 nan 0.000 0.465 35 W N 0.287 121.642 121.300 0.090 0.000 2.937 35 W HA 0.342 5.002 4.660 -0.000 0.000 0.245 35 W C 1.711 178.284 176.519 0.089 0.000 1.306 35 W CA 1.017 58.418 57.345 0.094 0.000 1.470 35 W CB -0.720 28.817 29.460 0.129 0.000 1.132 35 W HN 0.260 nan 8.180 nan 0.000 0.675 36 G N 0.473 109.440 108.800 0.278 0.000 2.136 36 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 36 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 36 G C 0.113 175.107 174.900 0.155 0.000 0.989 36 G CA -0.172 45.035 45.100 0.178 0.000 0.682 36 G HN 0.208 nan 8.290 nan 0.000 0.522 37 L N 0.712 122.076 121.223 0.235 0.000 2.466 37 L HA 0.287 4.627 4.340 -0.000 0.000 0.248 37 L C 1.850 178.783 176.870 0.104 0.000 1.240 37 L CA -0.567 54.368 54.840 0.159 0.000 1.180 37 L CB 0.227 42.438 42.059 0.254 0.000 1.413 37 L HN 0.097 nan 8.230 nan 0.000 0.406 38 K N 0.537 120.981 120.400 0.074 0.000 2.217 38 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 38 K C 1.905 178.531 176.600 0.043 0.000 1.051 38 K CA 0.825 57.152 56.287 0.067 0.000 0.952 38 K CB 0.148 32.687 32.500 0.065 0.000 0.736 38 K HN 0.390 nan 8.250 nan 0.000 0.453 39 R N 1.093 121.606 120.500 0.021 0.000 2.090 39 R HA 0.018 4.358 4.340 -0.000 0.000 0.228 39 R C 2.320 178.647 176.300 0.044 0.000 1.110 39 R CA 0.611 56.730 56.100 0.032 0.000 0.973 39 R CB -0.114 30.180 30.300 -0.010 0.000 0.869 39 R HN 0.061 nan 8.270 nan 0.000 0.440 40 L N -0.664 120.511 121.223 -0.079 0.000 2.046 40 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 40 L C 2.425 179.216 176.870 -0.131 0.000 1.077 40 L CA 1.572 56.197 54.840 -0.358 0.000 0.747 40 L CB -0.528 40.871 42.059 -1.100 0.000 0.896 40 L HN 0.407 nan 8.230 nan 0.000 0.432 41 G N -0.990 107.844 108.800 0.056 0.000 2.408 41 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 41 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 41 G C 1.718 176.713 174.900 0.159 0.000 1.150 41 G CA 0.732 45.961 45.100 0.215 0.000 0.776 41 G HN 0.474 nan 8.290 nan 0.000 0.542 42 A N -0.150 122.733 122.820 0.105 0.000 1.898 42 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 42 A C 2.161 179.837 177.584 0.153 0.000 1.181 42 A CA 1.767 53.869 52.037 0.108 0.000 0.620 42 A CB -0.765 18.267 19.000 0.054 0.000 0.819 42 A HN 0.438 nan 8.150 nan 0.000 0.442 43 H N -0.342 118.751 119.070 0.039 0.000 2.357 43 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 43 H C 2.049 177.384 175.328 0.012 0.000 1.082 43 H CA 2.020 58.053 56.048 -0.025 0.000 1.342 43 H CB -0.027 29.665 29.762 -0.115 0.000 1.389 43 H HN 0.541 nan 8.280 nan 0.000 0.511 44 E N 0.035 120.400 120.200 0.275 0.000 2.110 44 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 44 E C 2.178 178.905 176.600 0.213 0.000 0.988 44 E CA 1.171 57.747 56.400 0.294 0.000 0.804 44 E CB -0.607 29.397 29.700 0.508 0.000 0.745 44 E HN 0.510 nan 8.360 nan 0.000 0.458 45 Y N -0.018 120.316 120.300 0.058 0.000 2.165 45 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 45 Y C 2.311 178.223 175.900 0.020 0.000 1.155 45 Y CA 2.488 60.581 58.100 -0.012 0.000 1.164 45 Y CB -0.750 37.670 38.460 -0.066 0.000 0.978 45 Y HN 0.322 nan 8.280 nan 0.000 0.513 46 H N 0.097 119.069 119.070 -0.163 0.000 2.319 46 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 46 H C 2.028 177.173 175.328 -0.306 0.000 1.092 46 H CA 2.310 58.178 56.048 -0.300 0.000 1.302 46 H CB -0.082 29.461 29.762 -0.365 0.000 1.373 46 H HN 0.321 nan 8.280 nan 0.000 0.497 47 E N 0.028 120.076 120.200 -0.253 0.000 2.058 47 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 47 E C 2.501 179.027 176.600 -0.122 0.000 0.997 47 E CA 1.166 57.379 56.400 -0.311 0.000 0.801 47 E CB -0.756 28.714 29.700 -0.383 0.000 0.746 47 E HN 0.421 nan 8.360 nan 0.000 0.450 48 S N 0.389 116.100 115.700 0.018 0.000 2.359 48 S HA -0.138 4.331 4.470 -0.000 0.000 0.224 48 S C 1.988 176.520 174.600 -0.114 0.000 1.035 48 S CA 0.916 59.169 58.200 0.088 0.000 1.018 48 S CB -0.107 63.218 63.200 0.208 0.000 0.876 48 S HN 0.125 nan 8.310 nan 0.000 0.448 49 I N 1.905 122.295 120.570 -0.300 0.000 2.208 49 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 49 I C 2.097 178.005 176.117 -0.348 0.000 1.097 49 I CA 1.475 62.569 61.300 -0.342 0.000 1.363 49 I CB -1.630 36.094 38.000 -0.460 0.000 1.051 49 I HN 0.293 nan 8.210 nan 0.000 0.413 50 D N 1.003 121.126 120.400 -0.462 0.000 2.116 50 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 50 D C 2.109 178.042 176.300 -0.610 0.000 0.998 50 D CA 1.224 54.898 54.000 -0.545 0.000 0.836 50 D CB -0.114 40.355 40.800 -0.552 0.000 0.951 50 D HN 0.376 nan 8.370 nan 0.000 0.449 51 E N -0.209 119.776 120.200 -0.358 0.000 2.208 51 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 51 E C 2.231 178.744 176.600 -0.144 0.000 0.988 51 E CA 0.259 56.527 56.400 -0.221 0.000 0.828 51 E CB -0.265 29.397 29.700 -0.064 0.000 0.763 51 E HN 0.435 nan 8.360 nan 0.000 0.478 52 M N 0.555 120.065 119.600 -0.151 0.000 2.159 52 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 52 M C 2.119 178.368 176.300 -0.084 0.000 1.063 52 M CA 1.422 56.660 55.300 -0.104 0.000 1.110 52 M CB -0.112 32.423 32.600 -0.110 0.000 1.374 52 M HN -0.042 nan 8.290 nan 0.000 0.411 53 K N -0.957 119.365 120.400 -0.131 0.000 2.116 53 K HA -0.062 4.257 4.320 -0.000 0.000 0.203 53 K C 1.688 178.310 176.600 0.038 0.000 1.052 53 K CA 0.997 57.240 56.287 -0.073 0.000 0.952 53 K CB -0.215 32.213 32.500 -0.120 0.000 0.729 53 K HN 0.530 nan 8.250 nan 0.000 0.446 54 H N 0.352 119.400 119.070 -0.036 0.000 2.319 54 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 54 H C 2.213 177.532 175.328 -0.015 0.000 1.092 54 H CA 0.874 56.911 56.048 -0.018 0.000 1.302 54 H CB 0.012 29.768 29.762 -0.009 0.000 1.373 54 H HN 0.253 nan 8.280 nan 0.000 0.497 55 A N 1.066 123.950 122.820 0.107 0.000 1.883 55 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 55 A C 2.081 179.683 177.584 0.030 0.000 1.186 55 A CA 2.054 54.118 52.037 0.045 0.000 0.624 55 A CB -0.544 18.459 19.000 0.006 0.000 0.822 55 A HN 0.442 nan 8.150 nan 0.000 0.444 56 D N -0.535 119.877 120.400 0.020 0.000 2.104 56 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 56 D C 1.915 178.228 176.300 0.022 0.000 0.994 56 D CA 1.718 55.725 54.000 0.011 0.000 0.830 56 D CB -0.230 40.570 40.800 0.000 0.000 0.959 56 D HN 0.472 nan 8.370 nan 0.000 0.452 57 K N -0.588 119.833 120.400 0.036 0.000 2.057 57 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 57 K C 2.346 178.966 176.600 0.033 0.000 1.049 57 K CA 0.816 57.123 56.287 0.035 0.000 0.931 57 K CB -0.107 32.421 32.500 0.047 0.000 0.714 57 K HN 0.218 nan 8.250 nan 0.000 0.440 58 L N 0.550 121.794 121.223 0.035 0.000 2.093 58 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 58 L C 2.195 179.084 176.870 0.032 0.000 1.085 58 L CA 0.956 55.815 54.840 0.031 0.000 0.755 58 L CB -0.287 41.788 42.059 0.027 0.000 0.904 58 L HN 0.149 nan 8.230 nan 0.000 0.435 59 I N -0.276 120.310 120.570 0.027 0.000 2.286 59 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 59 I C 2.353 178.492 176.117 0.036 0.000 1.115 59 I CA 1.383 62.697 61.300 0.024 0.000 1.392 59 I CB -0.222 37.786 38.000 0.014 0.000 1.065 59 I HN 0.299 nan 8.210 nan 0.000 0.418 60 E N 0.175 120.399 120.200 0.039 0.000 2.072 60 E HA -0.232 4.118 4.350 -0.000 0.000 0.190 60 E C 2.191 178.849 176.600 0.096 0.000 0.982 60 E CA 0.741 57.172 56.400 0.052 0.000 0.803 60 E CB -0.054 29.662 29.700 0.027 0.000 0.755 60 E HN 0.228 nan 8.360 nan 0.000 0.453 61 R N 1.355 121.910 120.500 0.092 0.000 2.073 61 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 61 R C 2.061 178.444 176.300 0.138 0.000 1.134 61 R CA 1.248 57.434 56.100 0.144 0.000 0.952 61 R CB -0.522 29.837 30.300 0.099 0.000 0.850 61 R HN 0.130 nan 8.270 nan 0.000 0.433 62 I N 0.189 120.804 120.570 0.076 0.000 2.194 62 I HA -0.298 3.872 4.170 -0.000 0.000 0.246 62 I C 1.662 177.803 176.117 0.039 0.000 1.093 62 I CA 0.857 62.182 61.300 0.041 0.000 1.355 62 I CB -0.278 37.735 38.000 0.022 0.000 1.046 62 I HN 0.194 nan 8.210 nan 0.000 0.413 63 L N -0.350 120.913 121.223 0.066 0.000 2.072 63 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 63 L C 2.273 179.201 176.870 0.097 0.000 1.079 63 L CA 1.659 56.536 54.840 0.062 0.000 0.752 63 L CB -1.289 40.810 42.059 0.066 0.000 0.906 63 L HN 0.191 nan 8.230 nan 0.000 0.436 64 F N 0.457 120.407 119.950 -0.001 0.000 2.126 64 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 64 F C 2.050 177.851 175.800 0.001 0.000 1.096 64 F CA 1.514 59.515 58.000 0.001 0.000 1.255 64 F CB -0.429 38.574 39.000 0.004 0.000 0.997 64 F HN 0.004 nan 8.300 nan 0.000 0.479 65 L N 0.103 121.188 121.223 -0.229 0.000 2.622 65 L HA -0.057 4.283 4.340 -0.000 0.000 0.233 65 L C 0.672 177.424 176.870 -0.197 0.000 1.156 65 L CA 0.915 55.573 54.840 -0.303 0.000 0.866 65 L CB -0.690 41.292 42.059 -0.129 0.000 0.980 65 L HN 0.194 nan 8.230 nan 0.000 0.448 66 E N -0.583 119.536 120.200 -0.135 0.000 3.303 66 E HA -0.138 4.212 4.350 -0.000 0.000 0.302 66 E C 0.438 177.003 176.600 -0.058 0.000 0.902 66 E CA 0.723 57.070 56.400 -0.089 0.000 1.042 66 E CB -1.307 28.328 29.700 -0.109 0.000 1.528 66 E HN 0.551 nan 8.360 nan 0.000 0.424 67 G N -0.533 108.240 108.800 -0.044 0.000 2.552 67 G HA2 0.681 4.641 3.960 -0.000 0.000 0.318 67 G HA3 0.681 4.641 3.960 -0.000 0.000 0.318 67 G C -0.512 174.375 174.900 -0.021 0.000 1.240 67 G CA -0.852 44.228 45.100 -0.034 0.000 1.002 67 G HN 0.064 nan 8.290 nan 0.000 0.493 68 L N 1.430 122.641 121.223 -0.021 0.000 2.280 68 L HA 0.311 4.651 4.340 -0.000 0.000 0.287 68 L C -2.180 174.682 176.870 -0.014 0.000 1.023 68 L CA -1.642 53.188 54.840 -0.016 0.000 0.819 68 L CB 1.960 44.008 42.059 -0.018 0.000 1.212 68 L HN 0.259 nan 8.230 nan 0.000 0.420 69 P HA 0.091 nan 4.420 nan 0.000 0.275 69 P C -0.855 176.438 177.300 -0.012 0.000 1.227 69 P CA -0.362 62.734 63.100 -0.007 0.000 0.781 69 P CB 0.584 32.283 31.700 -0.001 0.000 0.906 70 N N 2.950 121.642 118.700 -0.014 0.000 2.546 70 N HA 0.174 4.914 4.740 -0.000 0.000 0.238 70 N C -0.502 174.997 175.510 -0.018 0.000 0.984 70 N CA -0.226 52.813 53.050 -0.018 0.000 0.935 70 N CB -0.066 38.409 38.487 -0.021 0.000 1.122 70 N HN 0.131 nan 8.380 nan 0.000 0.510 71 L N 2.619 123.831 121.223 -0.020 0.000 2.769 71 L HA 0.297 4.637 4.340 -0.000 0.000 0.240 71 L C 1.744 178.598 176.870 -0.026 0.000 1.163 71 L CA 0.124 54.950 54.840 -0.024 0.000 0.962 71 L CB 0.343 42.387 42.059 -0.024 0.000 1.258 71 L HN 0.507 nan 8.230 nan 0.000 0.513 72 Q N -0.045 119.741 119.800 -0.023 0.000 2.204 72 Q HA 0.057 4.396 4.340 -0.000 0.000 0.198 72 Q C -0.089 175.897 176.000 -0.024 0.000 0.946 72 Q CA 0.986 56.775 55.803 -0.023 0.000 0.859 72 Q CB 0.500 29.225 28.738 -0.021 0.000 0.946 72 Q HN 0.250 nan 8.270 nan 0.000 0.474 73 D N 0.809 121.195 120.400 -0.024 0.000 2.280 73 D HA 0.262 4.902 4.640 -0.000 0.000 0.243 73 D C -1.067 175.217 176.300 -0.026 0.000 1.129 73 D CA -0.235 53.751 54.000 -0.023 0.000 0.848 73 D CB 1.392 42.179 40.800 -0.022 0.000 1.107 73 D HN 0.117 nan 8.370 nan 0.000 0.471 74 L N 2.673 123.880 121.223 -0.027 0.000 2.342 74 L HA 0.526 4.866 4.340 -0.000 0.000 0.276 74 L C 0.459 177.313 176.870 -0.028 0.000 0.997 74 L CA -0.339 54.482 54.840 -0.031 0.000 0.838 74 L CB 1.477 43.515 42.059 -0.036 0.000 1.224 74 L HN 0.375 nan 8.230 nan 0.000 0.416 75 G N 2.724 111.508 108.800 -0.026 0.000 2.489 75 G HA2 0.188 4.148 3.960 -0.000 0.000 0.271 75 G HA3 0.188 4.148 3.960 -0.000 0.000 0.271 75 G C -0.750 174.137 174.900 -0.022 0.000 1.427 75 G CA -0.644 44.444 45.100 -0.020 0.000 1.057 75 G HN 0.642 nan 8.290 nan 0.000 0.532 76 K N -0.267 120.124 120.400 -0.015 0.000 2.349 76 K HA 0.287 4.607 4.320 -0.000 0.000 0.289 76 K C -0.303 176.287 176.600 -0.017 0.000 1.064 76 K CA -0.388 55.892 56.287 -0.012 0.000 0.947 76 K CB 0.188 32.687 32.500 -0.002 0.000 1.007 76 K HN 0.056 nan 8.250 nan 0.000 0.478 77 L N 5.370 126.576 121.223 -0.028 0.000 2.453 77 L HA 0.154 4.493 4.340 -0.000 0.000 0.272 77 L C -0.152 176.710 176.870 -0.014 0.000 1.182 77 L CA 0.511 55.327 54.840 -0.040 0.000 0.858 77 L CB 0.271 42.294 42.059 -0.060 0.000 1.120 77 L HN 0.598 nan 8.230 nan 0.000 0.474 78 L N 5.399 126.626 121.223 0.006 0.000 2.287 78 L HA 0.362 4.702 4.340 -0.000 0.000 0.280 78 L C -0.524 176.397 176.870 0.084 0.000 1.055 78 L CA -0.407 54.467 54.840 0.056 0.000 0.863 78 L CB 0.374 42.490 42.059 0.095 0.000 1.245 78 L HN 0.349 nan 8.230 nan 0.000 0.432 79 I N 2.593 123.205 120.570 0.070 0.000 2.312 79 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 79 I C 1.004 177.246 176.117 0.208 0.000 1.008 79 I CA -0.086 61.290 61.300 0.127 0.000 1.226 79 I CB 1.099 39.114 38.000 0.024 0.000 1.371 79 I HN 0.441 nan 8.210 nan 0.000 0.468 80 G N 5.211 114.210 108.800 0.332 0.000 2.580 80 G HA2 0.408 4.368 3.960 -0.000 0.000 0.278 80 G HA3 0.408 4.368 3.960 -0.000 0.000 0.278 80 G C 0.556 175.517 174.900 0.101 0.000 1.212 80 G CA -0.285 44.888 45.100 0.122 0.000 0.939 80 G HN 0.745 nan 8.290 nan 0.000 0.513 81 E N -1.436 118.820 120.200 0.093 0.000 2.511 81 E HA 0.101 4.451 4.350 -0.000 0.000 0.209 81 E C 0.033 176.737 176.600 0.173 0.000 0.986 81 E CA -0.197 56.289 56.400 0.143 0.000 0.974 81 E CB 0.249 30.006 29.700 0.096 0.000 1.030 81 E HN 0.499 nan 8.360 nan 0.000 0.490 82 N N -0.182 118.585 118.700 0.110 0.000 2.853 82 N HA 0.006 4.746 4.740 -0.000 0.000 0.258 82 N C 0.581 176.172 175.510 0.136 0.000 1.444 82 N CA -0.079 53.009 53.050 0.064 0.000 0.837 82 N CB 1.252 39.722 38.487 -0.029 0.000 1.489 82 N HN -0.156 nan 8.380 nan 0.000 0.529 83 T N -1.877 112.822 114.554 0.243 0.000 2.746 83 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 83 T C 1.397 176.249 174.700 0.253 0.000 1.039 83 T CA 1.938 64.312 62.100 0.457 0.000 1.142 83 T CB -0.488 68.850 68.868 0.783 0.000 0.866 83 T HN 0.571 nan 8.240 nan 0.000 0.444 84 Q N 0.294 120.156 119.800 0.104 0.000 2.077 84 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 84 Q C 2.443 178.453 176.000 0.018 0.000 0.989 84 Q CA 2.141 57.954 55.803 0.016 0.000 0.853 84 Q CB -0.201 28.523 28.738 -0.022 0.000 0.907 84 Q HN 0.713 nan 8.270 nan 0.000 0.418 85 E N -0.412 119.801 120.200 0.022 0.000 2.106 85 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 85 E C 1.994 178.594 176.600 -0.001 0.000 0.984 85 E CA 1.066 57.475 56.400 0.015 0.000 0.806 85 E CB -0.004 29.710 29.700 0.023 0.000 0.750 85 E HN 0.431 nan 8.360 nan 0.000 0.458 86 M N 0.180 119.732 119.600 -0.079 0.000 2.117 86 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 86 M C 2.305 178.540 176.300 -0.109 0.000 1.065 86 M CA 1.212 56.294 55.300 -0.364 0.000 1.114 86 M CB -0.147 31.934 32.600 -0.865 0.000 1.361 86 M HN 0.116 nan 8.290 nan 0.000 0.408 87 L N -0.435 120.831 121.223 0.072 0.000 2.046 87 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 87 L C 2.542 179.430 176.870 0.029 0.000 1.077 87 L CA 1.451 56.342 54.840 0.086 0.000 0.747 87 L CB -0.636 41.432 42.059 0.016 0.000 0.896 87 L HN 0.363 nan 8.230 nan 0.000 0.432 88 Q N -1.096 118.714 119.800 0.016 0.000 2.124 88 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 88 Q C 2.498 178.535 176.000 0.061 0.000 0.977 88 Q CA 1.788 57.602 55.803 0.018 0.000 0.850 88 Q CB -0.251 28.492 28.738 0.008 0.000 0.901 88 Q HN 0.573 nan 8.270 nan 0.000 0.429 89 C N 0.957 120.318 119.300 0.102 0.000 2.413 89 C HA -0.153 4.307 4.460 -0.000 0.000 0.276 89 C C 2.017 177.135 174.990 0.214 0.000 1.248 89 C CA 0.791 59.906 59.018 0.162 0.000 1.742 89 C CB -0.779 27.108 27.740 0.245 0.000 2.017 89 C HN 0.543 nan 8.230 nan 0.000 0.481 90 D N 0.449 121.002 120.400 0.256 0.000 2.144 90 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 90 D C 1.894 178.292 176.300 0.164 0.000 0.978 90 D CA 0.725 54.922 54.000 0.329 0.000 0.833 90 D CB -0.556 40.370 40.800 0.211 0.000 0.961 90 D HN 0.344 nan 8.370 nan 0.000 0.470 91 L N 1.158 122.416 121.223 0.059 0.000 2.056 91 L HA -0.085 4.254 4.340 -0.000 0.000 0.207 91 L C 1.464 178.365 176.870 0.051 0.000 1.078 91 L CA 1.620 56.465 54.840 0.007 0.000 0.749 91 L CB -0.622 41.421 42.059 -0.028 0.000 0.901 91 L HN -0.105 nan 8.230 nan 0.000 0.433 92 N N -0.298 118.444 118.700 0.068 0.000 2.166 92 N HA -0.180 4.559 4.740 -0.000 0.000 0.186 92 N C 1.821 177.383 175.510 0.088 0.000 1.019 92 N CA 1.533 54.623 53.050 0.068 0.000 0.856 92 N CB -0.484 38.040 38.487 0.061 0.000 0.993 92 N HN 0.327 nan 8.380 nan 0.000 0.426 93 L N 1.883 123.183 121.223 0.128 0.000 2.093 93 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 93 L C 1.963 178.923 176.870 0.150 0.000 1.085 93 L CA 1.627 56.551 54.840 0.139 0.000 0.755 93 L CB -0.340 41.832 42.059 0.188 0.000 0.904 93 L HN 0.018 nan 8.230 nan 0.000 0.435 94 E N -0.365 119.939 120.200 0.174 0.000 2.106 94 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 94 E C 2.292 178.957 176.600 0.107 0.000 0.984 94 E CA 1.312 57.813 56.400 0.167 0.000 0.806 94 E CB -0.290 29.495 29.700 0.141 0.000 0.750 94 E HN 0.520 nan 8.360 nan 0.000 0.458 95 L N 0.841 122.112 121.223 0.079 0.000 2.056 95 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 95 L C 2.545 179.450 176.870 0.058 0.000 1.078 95 L CA 1.010 55.885 54.840 0.059 0.000 0.749 95 L CB -0.419 41.665 42.059 0.043 0.000 0.901 95 L HN 0.039 nan 8.230 nan 0.000 0.433 96 K N 0.969 121.406 120.400 0.062 0.000 2.063 96 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 96 K C 1.999 178.635 176.600 0.059 0.000 1.048 96 K CA 1.826 58.147 56.287 0.055 0.000 0.928 96 K CB -0.461 32.071 32.500 0.052 0.000 0.713 96 K HN 0.227 nan 8.250 nan 0.000 0.442 97 A N -0.625 122.239 122.820 0.074 0.000 1.930 97 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 97 A C 2.373 179.996 177.584 0.064 0.000 1.175 97 A CA 2.182 54.263 52.037 0.074 0.000 0.627 97 A CB -1.066 17.995 19.000 0.102 0.000 0.815 97 A HN 0.445 nan 8.150 nan 0.000 0.443 98 T N -0.809 113.784 114.554 0.066 0.000 2.812 98 T HA -0.096 4.254 4.350 -0.000 0.000 0.264 98 T C 2.027 176.752 174.700 0.041 0.000 1.042 98 T CA 1.754 63.887 62.100 0.054 0.000 1.140 98 T CB -0.158 68.747 68.868 0.061 0.000 0.870 98 T HN 0.630 nan 8.240 nan 0.000 0.445 99 K N 0.746 121.172 120.400 0.043 0.000 2.032 99 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 99 K C 1.805 178.429 176.600 0.041 0.000 1.048 99 K CA 1.952 58.262 56.287 0.038 0.000 0.927 99 K CB -0.137 32.386 32.500 0.039 0.000 0.712 99 K HN 0.178 nan 8.250 nan 0.000 0.441 100 D N 0.483 120.912 120.400 0.048 0.000 2.144 100 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 100 D C 1.886 178.210 176.300 0.040 0.000 0.984 100 D CA 0.663 54.700 54.000 0.061 0.000 0.834 100 D CB -0.106 40.735 40.800 0.068 0.000 0.955 100 D HN 0.122 nan 8.370 nan 0.000 0.465 101 L N 1.244 122.482 121.223 0.025 0.000 1.989 101 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 101 L C 2.412 179.270 176.870 -0.019 0.000 1.071 101 L CA 1.556 56.397 54.840 0.001 0.000 0.749 101 L CB -0.916 41.147 42.059 0.007 0.000 0.890 101 L HN 0.007 nan 8.230 nan 0.000 0.431 102 R N -0.526 119.972 120.500 -0.004 0.000 2.103 102 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 102 R C 2.088 178.368 176.300 -0.033 0.000 1.142 102 R CA 1.711 57.805 56.100 -0.009 0.000 0.960 102 R CB -0.344 29.960 30.300 0.007 0.000 0.858 102 R HN 0.514 nan 8.270 nan 0.000 0.439 103 E N 0.196 120.378 120.200 -0.029 0.000 2.106 103 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 103 E C 2.039 178.482 176.600 -0.262 0.000 0.984 103 E CA 1.088 57.456 56.400 -0.052 0.000 0.806 103 E CB -0.069 29.668 29.700 0.062 0.000 0.750 103 E HN 0.387 nan 8.360 nan 0.000 0.458 104 A N 1.004 123.610 122.820 -0.356 0.000 1.930 104 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 104 A C 2.141 179.562 177.584 -0.271 0.000 1.175 104 A CA 0.899 52.575 52.037 -0.601 0.000 0.627 104 A CB -0.483 18.351 19.000 -0.277 0.000 0.815 104 A HN 0.136 nan 8.150 nan 0.000 0.443 105 I N -0.576 119.913 120.570 -0.135 0.000 2.286 105 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 105 I C 2.340 178.429 176.117 -0.048 0.000 1.115 105 I CA 0.933 62.196 61.300 -0.062 0.000 1.392 105 I CB -0.237 37.746 38.000 -0.028 0.000 1.065 105 I HN 0.153 nan 8.210 nan 0.000 0.418 106 V N 0.279 120.156 119.914 -0.061 0.000 2.287 106 V HA -0.366 3.753 4.120 -0.000 0.000 0.248 106 V C 2.412 178.475 176.094 -0.053 0.000 1.053 106 V CA 2.336 64.610 62.300 -0.043 0.000 1.027 106 V CB -0.769 31.031 31.823 -0.038 0.000 0.646 106 V HN 0.476 nan 8.190 nan 0.000 0.447 107 H N -1.477 117.501 119.070 -0.153 0.000 2.357 107 H HA -0.191 4.365 4.556 -0.000 0.000 0.301 107 H C 2.367 177.631 175.328 -0.107 0.000 1.082 107 H CA 2.266 58.245 56.048 -0.115 0.000 1.342 107 H CB -0.139 29.548 29.762 -0.126 0.000 1.389 107 H HN 0.454 nan 8.280 nan 0.000 0.511 108 C N 0.382 119.719 119.300 0.062 0.000 2.413 108 C HA -0.141 4.319 4.460 -0.000 0.000 0.276 108 C C 2.650 177.591 174.990 -0.082 0.000 1.248 108 C CA 1.524 60.539 59.018 -0.005 0.000 1.742 108 C CB -0.635 27.094 27.740 -0.017 0.000 2.017 108 C HN 0.682 nan 8.230 nan 0.000 0.481 109 E N 1.201 121.375 120.200 -0.044 0.000 2.051 109 E HA -0.241 4.108 4.350 -0.000 0.000 0.192 109 E C 2.306 178.856 176.600 -0.083 0.000 0.991 109 E CA 1.960 58.353 56.400 -0.012 0.000 0.799 109 E CB -0.529 29.210 29.700 0.065 0.000 0.748 109 E HN 0.816 nan 8.360 nan 0.000 0.449 110 Q N 0.117 119.834 119.800 -0.137 0.000 2.226 110 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 110 Q C 1.674 177.440 176.000 -0.389 0.000 0.975 110 Q CA 1.843 57.515 55.803 -0.218 0.000 0.866 110 Q CB -0.168 28.423 28.738 -0.244 0.000 0.915 110 Q HN 0.333 nan 8.270 nan 0.000 0.440 111 V N -3.677 116.039 119.914 -0.331 0.000 3.542 111 V HA 0.192 4.312 4.120 -0.000 0.000 0.296 111 V C -0.347 175.495 176.094 -0.419 0.000 1.364 111 V CA -0.073 61.998 62.300 -0.380 0.000 1.118 111 V CB -0.709 31.037 31.823 -0.127 0.000 0.972 111 V HN 0.453 nan 8.190 nan 0.000 0.430 112 H N -0.512 118.348 119.070 -0.351 0.000 3.022 112 H HA -0.145 4.411 4.556 -0.000 0.000 0.258 112 H C 0.357 175.209 175.328 -0.793 0.000 1.212 112 H CA 1.139 56.719 56.048 -0.779 0.000 1.126 112 H CB -2.059 27.501 29.762 -0.338 0.000 1.267 112 H HN 0.726 nan 8.280 nan 0.000 0.345 113 D N 0.433 120.605 120.400 -0.380 0.000 2.619 113 D HA 0.087 4.727 4.640 -0.000 0.000 0.224 113 D C 0.884 177.098 176.300 -0.143 0.000 1.133 113 D CA -0.281 53.611 54.000 -0.179 0.000 1.017 113 D CB -0.535 40.226 40.800 -0.064 0.000 1.077 113 D HN 0.270 nan 8.370 nan 0.000 0.503 114 Y N 0.585 120.935 120.300 0.084 0.000 2.439 114 Y HA -0.103 4.447 4.550 -0.000 0.000 0.292 114 Y C 2.322 178.252 175.900 0.049 0.000 1.130 114 Y CA 0.245 58.382 58.100 0.061 0.000 1.254 114 Y CB -0.227 38.263 38.460 0.050 0.000 1.000 114 Y HN 0.187 nan 8.280 nan 0.000 0.554 115 V N -1.437 118.586 119.914 0.182 0.000 2.453 115 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 115 V C 2.186 178.336 176.094 0.093 0.000 1.048 115 V CA 1.923 64.299 62.300 0.127 0.000 1.049 115 V CB -0.633 31.262 31.823 0.121 0.000 0.672 115 V HN 0.313 nan 8.190 nan 0.000 0.457 116 S N -0.231 115.518 115.700 0.082 0.000 2.368 116 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 116 S C 2.086 176.711 174.600 0.041 0.000 1.029 116 S CA 1.711 59.944 58.200 0.055 0.000 0.988 116 S CB -0.371 62.853 63.200 0.041 0.000 0.838 116 S HN 0.585 nan 8.310 nan 0.000 0.462 117 R N 1.382 121.913 120.500 0.052 0.000 2.103 117 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 117 R C 1.793 178.124 176.300 0.051 0.000 1.142 117 R CA 2.035 58.167 56.100 0.053 0.000 0.960 117 R CB -0.476 29.880 30.300 0.093 0.000 0.858 117 R HN 0.237 nan 8.270 nan 0.000 0.439 118 D N 0.234 120.674 120.400 0.068 0.000 2.097 118 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 118 D C 1.925 178.239 176.300 0.023 0.000 0.989 118 D CA 1.187 55.215 54.000 0.047 0.000 0.827 118 D CB -0.126 40.705 40.800 0.051 0.000 0.966 118 D HN 0.236 nan 8.370 nan 0.000 0.456 119 L N 0.203 121.439 121.223 0.022 0.000 1.990 119 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 119 L C 2.277 179.134 176.870 -0.022 0.000 1.072 119 L CA 1.351 56.193 54.840 0.003 0.000 0.755 119 L CB -0.414 41.654 42.059 0.014 0.000 0.889 119 L HN 0.186 nan 8.230 nan 0.000 0.432 120 L N 0.035 121.249 121.223 -0.015 0.000 2.079 120 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 120 L C 2.967 179.816 176.870 -0.036 0.000 1.081 120 L CA 1.742 56.562 54.840 -0.033 0.000 0.752 120 L CB -0.762 41.283 42.059 -0.023 0.000 0.896 120 L HN 0.251 nan 8.230 nan 0.000 0.433 121 K N -0.588 119.804 120.400 -0.014 0.000 2.155 121 K HA -0.143 4.177 4.320 -0.000 0.000 0.203 121 K C 1.509 178.101 176.600 -0.013 0.000 1.052 121 K CA 1.516 57.800 56.287 -0.006 0.000 0.948 121 K CB -0.464 32.043 32.500 0.012 0.000 0.728 121 K HN 0.391 nan 8.250 nan 0.000 0.448 122 D N 0.568 120.955 120.400 -0.022 0.000 2.117 122 D HA 0.017 4.657 4.640 -0.000 0.000 0.198 122 D C 2.000 178.252 176.300 -0.079 0.000 0.982 122 D CA 1.647 55.632 54.000 -0.025 0.000 0.828 122 D CB -0.198 40.594 40.800 -0.013 0.000 0.967 122 D HN 0.432 nan 8.370 nan 0.000 0.464 123 I N 0.584 121.052 120.570 -0.169 0.000 2.226 123 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 123 I C 2.402 178.416 176.117 -0.173 0.000 1.100 123 I CA 0.560 61.637 61.300 -0.372 0.000 1.374 123 I CB -0.133 37.630 38.000 -0.396 0.000 1.057 123 I HN 0.012 nan 8.210 nan 0.000 0.413 124 L N 1.044 122.223 121.223 -0.072 0.000 2.046 124 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 124 L C 2.435 179.322 176.870 0.029 0.000 1.077 124 L CA 1.918 56.754 54.840 -0.006 0.000 0.747 124 L CB -0.691 41.368 42.059 0.001 0.000 0.896 124 L HN 0.239 nan 8.230 nan 0.000 0.432 125 E N -1.133 119.081 120.200 0.023 0.000 2.058 125 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 125 E C 2.258 178.907 176.600 0.082 0.000 0.997 125 E CA 1.510 57.938 56.400 0.048 0.000 0.801 125 E CB -0.265 29.459 29.700 0.040 0.000 0.746 125 E HN 0.579 nan 8.360 nan 0.000 0.450 126 S N -0.106 115.649 115.700 0.091 0.000 2.383 126 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 126 S C 1.730 176.456 174.600 0.210 0.000 1.026 126 S CA 1.190 59.489 58.200 0.165 0.000 0.981 126 S CB -0.249 63.108 63.200 0.262 0.000 0.818 126 S HN 0.279 nan 8.310 nan 0.000 0.472 127 E N 1.286 121.598 120.200 0.186 0.000 2.106 127 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 127 E C 2.020 178.737 176.600 0.196 0.000 0.984 127 E CA 0.997 57.531 56.400 0.225 0.000 0.806 127 E CB -0.435 29.367 29.700 0.170 0.000 0.750 127 E HN 0.726 nan 8.360 nan 0.000 0.458 128 E N 0.778 121.061 120.200 0.138 0.000 2.150 128 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 128 E C 1.930 178.611 176.600 0.136 0.000 0.985 128 E CA 0.537 57.006 56.400 0.115 0.000 0.814 128 E CB -0.001 29.747 29.700 0.081 0.000 0.752 128 E HN 0.360 nan 8.360 nan 0.000 0.466 129 E N -0.059 120.236 120.200 0.159 0.000 2.110 129 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 129 E C 2.008 178.773 176.600 0.275 0.000 0.988 129 E CA 0.768 57.279 56.400 0.185 0.000 0.804 129 E CB -0.116 29.686 29.700 0.169 0.000 0.745 129 E HN 0.386 nan 8.360 nan 0.000 0.458 130 H N 0.245 119.417 119.070 0.169 0.000 2.357 130 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 130 H C 2.209 177.659 175.328 0.203 0.000 1.082 130 H CA 0.906 57.077 56.048 0.204 0.000 1.342 130 H CB 0.163 30.037 29.762 0.187 0.000 1.389 130 H HN 0.108 nan 8.280 nan 0.000 0.511 131 I N 0.702 121.349 120.570 0.128 0.000 2.163 131 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 131 I C 2.364 178.497 176.117 0.027 0.000 1.085 131 I CA 1.661 62.974 61.300 0.022 0.000 1.347 131 I CB -0.227 37.800 38.000 0.046 0.000 1.044 131 I HN 0.333 nan 8.210 nan 0.000 0.408 132 D N 0.016 120.466 120.400 0.083 0.000 2.117 132 D HA -0.288 4.351 4.640 -0.000 0.000 0.197 132 D C 2.097 178.441 176.300 0.074 0.000 0.987 132 D CA 1.413 55.454 54.000 0.069 0.000 0.829 132 D CB -0.211 40.647 40.800 0.096 0.000 0.961 132 D HN 0.419 nan 8.370 nan 0.000 0.460 133 Y N 0.398 120.724 120.300 0.044 0.000 2.128 133 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 133 Y C 1.874 177.738 175.900 -0.059 0.000 1.154 133 Y CA 1.317 59.428 58.100 0.019 0.000 1.149 133 Y CB -0.502 38.025 38.460 0.111 0.000 0.976 133 Y HN -0.021 nan 8.280 nan 0.000 0.505 134 L N 1.111 122.168 121.223 -0.276 0.000 1.994 134 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 134 L C 2.422 179.112 176.870 -0.300 0.000 1.071 134 L CA 2.026 56.636 54.840 -0.384 0.000 0.745 134 L CB -1.538 40.370 42.059 -0.252 0.000 0.892 134 L HN 0.376 nan 8.230 nan 0.000 0.431 135 E N -1.175 118.917 120.200 -0.181 0.000 2.058 135 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 135 E C 1.972 178.474 176.600 -0.164 0.000 0.997 135 E CA 1.824 58.140 56.400 -0.140 0.000 0.801 135 E CB -0.194 29.459 29.700 -0.079 0.000 0.746 135 E HN 0.483 nan 8.360 nan 0.000 0.450 136 T N 1.381 115.837 114.554 -0.162 0.000 2.720 136 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 136 T C 1.786 176.356 174.700 -0.218 0.000 1.037 136 T CA 1.158 63.171 62.100 -0.144 0.000 1.144 136 T CB -0.136 68.679 68.868 -0.089 0.000 0.864 136 T HN 0.070 nan 8.240 nan 0.000 0.444 137 Q N 0.463 120.042 119.800 -0.368 0.000 2.124 137 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 137 Q C 2.341 178.048 176.000 -0.489 0.000 0.977 137 Q CA 0.866 56.405 55.803 -0.440 0.000 0.850 137 Q CB -0.742 27.644 28.738 -0.586 0.000 0.901 137 Q HN 0.346 nan 8.270 nan 0.000 0.429 138 L N 0.001 121.008 121.223 -0.360 0.000 2.056 138 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 138 L C 2.268 178.997 176.870 -0.235 0.000 1.078 138 L CA 1.990 56.656 54.840 -0.290 0.000 0.749 138 L CB -1.671 40.269 42.059 -0.198 0.000 0.901 138 L HN 0.286 nan 8.230 nan 0.000 0.433 139 G N -1.043 107.646 108.800 -0.184 0.000 2.422 139 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 139 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 139 G C 1.753 176.576 174.900 -0.128 0.000 1.146 139 G CA 0.596 45.619 45.100 -0.128 0.000 0.769 139 G HN 0.352 nan 8.290 nan 0.000 0.547 140 L N -0.126 120.997 121.223 -0.167 0.000 2.156 140 L HA 0.128 4.468 4.340 -0.000 0.000 0.208 140 L C 2.754 179.531 176.870 -0.154 0.000 1.095 140 L CA 0.229 55.006 54.840 -0.104 0.000 0.770 140 L CB -0.192 41.868 42.059 0.001 0.000 0.914 140 L HN 0.190 nan 8.230 nan 0.000 0.439 141 I N -0.465 119.894 120.570 -0.352 0.000 2.163 141 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 141 I C 2.596 178.635 176.117 -0.131 0.000 1.085 141 I CA 1.411 62.535 61.300 -0.292 0.000 1.347 141 I CB -0.254 37.510 38.000 -0.393 0.000 1.044 141 I HN 0.345 nan 8.210 nan 0.000 0.408 142 Q N 0.611 120.339 119.800 -0.121 0.000 2.096 142 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 142 Q C 2.179 178.151 176.000 -0.046 0.000 0.982 142 Q CA 1.459 57.219 55.803 -0.073 0.000 0.850 142 Q CB -0.151 28.546 28.738 -0.068 0.000 0.901 142 Q HN 0.534 nan 8.270 nan 0.000 0.422 143 K N 0.176 120.552 120.400 -0.041 0.000 2.116 143 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 143 K C 2.086 178.686 176.600 -0.000 0.000 1.052 143 K CA 1.449 57.726 56.287 -0.017 0.000 0.952 143 K CB 0.174 32.666 32.500 -0.012 0.000 0.729 143 K HN 0.187 nan 8.250 nan 0.000 0.446 144 V N -2.641 117.283 119.914 0.015 0.000 3.644 144 V HA 0.372 4.492 4.120 -0.000 0.000 0.267 144 V C 0.450 176.566 176.094 0.037 0.000 1.277 144 V CA 0.275 62.597 62.300 0.037 0.000 1.096 144 V CB -0.088 31.779 31.823 0.073 0.000 0.828 144 V HN 0.325 nan 8.190 nan 0.000 0.446 145 G N 0.207 109.021 108.800 0.023 0.000 2.697 145 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 145 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 145 G C -0.432 174.494 174.900 0.043 0.000 1.179 145 G CA -0.113 44.998 45.100 0.018 0.000 0.765 145 G HN 0.754 nan 8.290 nan 0.000 0.649 146 L N 0.760 121.995 121.223 0.021 0.000 2.017 146 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 146 L C 2.582 179.503 176.870 0.084 0.000 1.073 146 L CA 3.043 57.909 54.840 0.042 0.000 0.745 146 L CB -0.503 41.559 42.059 0.005 0.000 0.894 146 L HN 0.812 nan 8.230 nan 0.000 0.432 147 E N -0.528 119.700 120.200 0.046 0.000 2.085 147 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 147 E C 1.905 178.533 176.600 0.046 0.000 0.994 147 E CA 1.269 57.690 56.400 0.035 0.000 0.801 147 E CB -0.245 29.462 29.700 0.012 0.000 0.743 147 E HN 0.545 nan 8.360 nan 0.000 0.453 148 N N 0.360 119.094 118.700 0.056 0.000 2.120 148 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 148 N C 1.619 177.177 175.510 0.079 0.000 1.024 148 N CA 0.939 54.019 53.050 0.050 0.000 0.852 148 N CB -0.464 38.053 38.487 0.050 0.000 1.003 148 N HN 0.252 nan 8.380 nan 0.000 0.424 149 Y N 1.562 121.872 120.300 0.017 0.000 2.181 149 Y HA -0.051 4.499 4.550 -0.000 0.000 0.288 149 Y C 2.111 178.075 175.900 0.106 0.000 1.146 149 Y CA 1.310 59.444 58.100 0.057 0.000 1.164 149 Y CB -0.323 38.133 38.460 -0.008 0.000 0.982 149 Y HN -0.021 nan 8.280 nan 0.000 0.515 150 L N 0.239 121.534 121.223 0.119 0.000 2.046 150 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 150 L C 2.664 179.508 176.870 -0.043 0.000 1.077 150 L CA 1.949 56.810 54.840 0.035 0.000 0.747 150 L CB -0.808 41.295 42.059 0.073 0.000 0.896 150 L HN 0.344 nan 8.230 nan 0.000 0.432 151 Q N 0.082 119.856 119.800 -0.044 0.000 2.084 151 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 151 Q C 2.045 177.955 176.000 -0.150 0.000 0.978 151 Q CA 1.941 57.691 55.803 -0.088 0.000 0.844 151 Q CB 0.054 28.758 28.738 -0.056 0.000 0.898 151 Q HN 0.389 nan 8.270 nan 0.000 0.426 152 S N -0.414 115.185 115.700 -0.169 0.000 2.561 152 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 152 S C 0.147 174.415 174.600 -0.552 0.000 0.977 152 S CA 0.422 58.441 58.200 -0.301 0.000 0.926 152 S CB -0.043 62.971 63.200 -0.310 0.000 0.769 152 S HN 0.480 nan 8.310 nan 0.000 0.533 153 H N -0.353 118.528 119.070 -0.315 0.000 2.528 153 H HA 0.391 4.947 4.556 -0.000 0.000 0.282 153 H C 1.465 176.670 175.328 -0.204 0.000 1.097 153 H CA -0.128 55.741 56.048 -0.299 0.000 1.121 153 H CB 0.056 29.538 29.762 -0.465 0.000 1.590 153 H HN 0.257 nan 8.280 nan 0.000 0.553 154 M N -0.664 118.829 119.600 -0.177 0.000 2.115 154 M HA 0.004 4.484 4.480 -0.000 0.000 0.261 154 M C 0.122 176.323 176.300 -0.164 0.000 1.079 154 M CA 1.440 56.605 55.300 -0.224 0.000 1.143 154 M CB -0.036 32.272 32.600 -0.487 0.000 1.332 154 M HN 0.347 nan 8.290 nan 0.000 0.421 155 H N 0.468 119.508 119.070 -0.050 0.000 2.463 155 H HA 0.235 4.791 4.556 -0.000 0.000 0.332 155 H C -0.367 174.924 175.328 -0.061 0.000 1.127 155 H CA -0.881 55.141 56.048 -0.044 0.000 1.238 155 H CB 1.142 30.876 29.762 -0.045 0.000 1.478 155 H HN 0.182 nan 8.280 nan 0.000 0.499 156 E N 0.000 120.254 120.200 0.090 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.415 56.400 0.024 0.000 0.976 156 E CB 0.000 29.709 29.700 0.015 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440