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 1rfz_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEFIXNNLEQ TARRWLEERG VTVEKIAELV YYLQSKYHPD LTXEECIENV DATA SEQUENCE NRVISKREVQ NAILTGIQLD KLAEDGRLDE PLQSIIRRDE GLYGVDEILA DATA SEQUENCE LSIVNVYGSI GFTNYGYIDK QKPGILQYLN DKSTGKCNTF LDDIVGAIAA DATA SEQUENCE AASSRLAHRA A 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.662 174.600 0.103 0.000 1.055 2 S CA 0.000 58.239 58.200 0.065 0.000 1.107 2 S CB 0.000 63.250 63.200 0.084 0.000 0.593 3 E N 1.133 121.390 120.200 0.095 0.000 2.311 3 E HA 0.263 4.613 4.350 -0.000 0.000 0.198 3 E C 0.591 177.253 176.600 0.103 0.000 1.115 3 E CA -0.212 56.234 56.400 0.076 0.000 1.140 3 E CB -0.637 29.084 29.700 0.036 0.000 1.204 3 E HN 0.510 nan 8.360 nan 0.000 0.446 4 F N 0.268 120.209 119.950 -0.015 0.000 2.293 4 F HA 0.101 4.628 4.527 -0.000 0.000 0.297 4 F C 0.901 176.689 175.800 -0.020 0.000 1.089 4 F CA -0.203 57.786 58.000 -0.018 0.000 1.377 4 F CB -0.247 38.743 39.000 -0.017 0.000 1.051 4 F HN 0.130 nan 8.300 nan 0.000 0.511 8 N N 1.309 119.974 118.700 -0.058 0.000 2.412 8 N HA 0.042 4.782 4.740 -0.000 0.000 0.258 8 N C 0.149 175.612 175.510 -0.078 0.000 1.236 8 N CA 0.310 53.320 53.050 -0.067 0.000 0.882 8 N CB 0.435 38.897 38.487 -0.042 0.000 1.066 8 N HN 0.308 nan 8.380 nan 0.000 0.465 9 L N 2.861 124.021 121.223 -0.104 0.000 2.700 9 L HA 0.080 4.420 4.340 -0.000 0.000 0.234 9 L C 1.985 178.783 176.870 -0.120 0.000 1.156 9 L CA -0.053 54.710 54.840 -0.128 0.000 0.946 9 L CB -0.147 41.803 42.059 -0.182 0.000 1.216 9 L HN 0.718 nan 8.230 nan 0.000 0.493 10 E N 1.232 121.383 120.200 -0.082 0.000 2.086 10 E HA -0.359 3.991 4.350 -0.000 0.000 0.200 10 E C 1.991 178.561 176.600 -0.051 0.000 1.012 10 E CA 2.130 58.493 56.400 -0.060 0.000 0.812 10 E CB 0.091 29.769 29.700 -0.036 0.000 0.743 10 E HN 0.576 nan 8.360 nan 0.000 0.453 11 Q N -0.552 119.223 119.800 -0.041 0.000 2.079 11 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 11 Q C 1.981 177.970 176.000 -0.018 0.000 0.974 11 Q CA 2.129 57.920 55.803 -0.020 0.000 0.840 11 Q CB 0.023 28.754 28.738 -0.011 0.000 0.898 11 Q HN 0.265 nan 8.270 nan 0.000 0.430 12 T N 0.428 114.947 114.554 -0.059 0.000 2.812 12 T HA -0.038 4.312 4.350 -0.000 0.000 0.264 12 T C 1.790 176.388 174.700 -0.169 0.000 1.042 12 T CA 0.988 63.038 62.100 -0.084 0.000 1.140 12 T CB -0.356 68.401 68.868 -0.185 0.000 0.870 12 T HN 0.457 nan 8.240 nan 0.000 0.445 13 A N 1.896 124.590 122.820 -0.210 0.000 1.908 13 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 13 A C 2.318 179.885 177.584 -0.028 0.000 1.181 13 A CA 1.681 53.603 52.037 -0.192 0.000 0.627 13 A CB -0.611 18.301 19.000 -0.147 0.000 0.818 13 A HN 0.362 nan 8.150 nan 0.000 0.445 14 R N -0.479 120.018 120.500 -0.005 0.000 2.080 14 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 14 R C 2.533 178.883 176.300 0.083 0.000 1.137 14 R CA 1.766 57.886 56.100 0.032 0.000 0.943 14 R CB -0.295 30.016 30.300 0.018 0.000 0.846 14 R HN 0.564 nan 8.270 nan 0.000 0.431 15 R N -0.608 119.962 120.500 0.118 0.000 2.080 15 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 15 R C 2.174 178.621 176.300 0.245 0.000 1.137 15 R CA 1.881 58.081 56.100 0.167 0.000 0.943 15 R CB -0.584 29.834 30.300 0.197 0.000 0.846 15 R HN 0.337 nan 8.270 nan 0.000 0.431 16 W N 1.404 122.695 121.300 -0.014 0.000 2.321 16 W HA -0.125 4.534 4.660 -0.000 0.000 0.306 16 W C 2.154 178.665 176.519 -0.015 0.000 1.217 16 W CA 0.872 58.209 57.345 -0.014 0.000 1.257 16 W CB -0.823 28.628 29.460 -0.015 0.000 1.145 16 W HN 0.062 nan 8.180 nan 0.000 0.509 17 L N -0.345 121.008 121.223 0.216 0.000 1.994 17 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 17 L C 2.394 179.292 176.870 0.048 0.000 1.071 17 L CA 1.648 56.551 54.840 0.106 0.000 0.745 17 L CB -0.854 41.246 42.059 0.068 0.000 0.892 17 L HN 0.005 nan 8.230 nan 0.000 0.431 18 E N -0.086 120.142 120.200 0.046 0.000 2.038 18 E HA -0.314 4.036 4.350 -0.000 0.000 0.195 18 E C 1.990 178.590 176.600 -0.001 0.000 1.000 18 E CA 1.465 57.872 56.400 0.012 0.000 0.803 18 E CB -0.166 29.547 29.700 0.022 0.000 0.750 18 E HN 0.422 nan 8.360 nan 0.000 0.448 19 E N 0.624 120.831 120.200 0.012 0.000 2.393 19 E HA -0.198 4.152 4.350 -0.000 0.000 0.201 19 E C 1.165 177.749 176.600 -0.027 0.000 1.025 19 E CA 0.683 57.072 56.400 -0.019 0.000 0.856 19 E CB 0.200 29.866 29.700 -0.056 0.000 0.771 19 E HN 0.011 nan 8.360 nan 0.000 0.526 20 R N -0.842 119.648 120.500 -0.015 0.000 2.586 20 R HA 0.128 4.468 4.340 -0.000 0.000 0.336 20 R C 0.480 176.733 176.300 -0.079 0.000 1.060 20 R CA 0.531 56.620 56.100 -0.018 0.000 1.079 20 R CB 0.954 31.262 30.300 0.014 0.000 1.317 20 R HN 0.237 nan 8.270 nan 0.000 0.568 21 G N 1.148 109.889 108.800 -0.099 0.000 2.198 21 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 21 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 21 G C -0.171 174.589 174.900 -0.234 0.000 1.042 21 G CA 0.228 45.206 45.100 -0.203 0.000 0.791 21 G HN 0.155 nan 8.290 nan 0.000 0.502 22 V N 0.908 120.749 119.914 -0.122 0.000 2.525 22 V HA 0.758 4.878 4.120 -0.000 0.000 0.299 22 V C 0.579 176.646 176.094 -0.045 0.000 1.034 22 V CA -0.075 62.169 62.300 -0.094 0.000 0.863 22 V CB 1.841 33.626 31.823 -0.063 0.000 0.999 22 V HN 0.823 nan 8.190 nan 0.000 0.423 23 T N 1.327 115.856 114.554 -0.042 0.000 2.936 23 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 23 T C 1.028 175.721 174.700 -0.012 0.000 1.003 23 T CA -0.514 61.574 62.100 -0.021 0.000 1.005 23 T CB 1.831 70.686 68.868 -0.021 0.000 1.097 23 T HN 0.114 nan 8.240 nan 0.000 0.532 24 V N 0.980 120.891 119.914 -0.006 0.000 2.427 24 V HA -0.092 4.028 4.120 -0.000 0.000 0.248 24 V C 2.916 179.008 176.094 -0.004 0.000 1.051 24 V CA 1.965 64.264 62.300 -0.003 0.000 1.048 24 V CB -0.830 30.992 31.823 -0.002 0.000 0.666 24 V HN 0.992 nan 8.190 nan 0.000 0.456 25 E N 0.613 120.809 120.200 -0.008 0.000 2.058 25 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 25 E C 2.262 178.859 176.600 -0.005 0.000 0.997 25 E CA 1.325 57.720 56.400 -0.009 0.000 0.801 25 E CB -0.084 29.608 29.700 -0.013 0.000 0.746 25 E HN 0.447 nan 8.360 nan 0.000 0.450 26 K N 0.447 120.840 120.400 -0.012 0.000 2.063 26 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 26 K C 2.408 179.007 176.600 -0.002 0.000 1.048 26 K CA 1.013 57.292 56.287 -0.013 0.000 0.928 26 K CB -0.457 32.022 32.500 -0.035 0.000 0.713 26 K HN 0.320 nan 8.250 nan 0.000 0.442 27 I N 1.001 121.570 120.570 -0.001 0.000 2.252 27 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 27 I C 2.531 178.665 176.117 0.028 0.000 1.102 27 I CA 0.922 62.228 61.300 0.010 0.000 1.385 27 I CB -0.507 37.498 38.000 0.009 0.000 1.064 27 I HN 0.037 nan 8.210 nan 0.000 0.414 28 A N 0.812 123.647 122.820 0.025 0.000 1.883 28 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 28 A C 2.192 179.828 177.584 0.087 0.000 1.186 28 A CA 1.901 53.964 52.037 0.042 0.000 0.624 28 A CB -0.699 18.313 19.000 0.019 0.000 0.822 28 A HN 0.439 nan 8.150 nan 0.000 0.444 29 E N -0.294 119.950 120.200 0.074 0.000 2.130 29 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 29 E C 1.869 178.586 176.600 0.195 0.000 0.998 29 E CA 1.365 57.840 56.400 0.125 0.000 0.806 29 E CB -0.333 29.412 29.700 0.075 0.000 0.738 29 E HN 0.687 nan 8.360 nan 0.000 0.459 30 L N 0.071 121.365 121.223 0.118 0.000 2.156 30 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 30 L C 2.362 179.344 176.870 0.187 0.000 1.095 30 L CA 0.457 55.363 54.840 0.110 0.000 0.770 30 L CB -0.281 41.794 42.059 0.025 0.000 0.914 30 L HN 0.048 nan 8.230 nan 0.000 0.439 31 V N -0.979 119.030 119.914 0.157 0.000 2.427 31 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 31 V C 2.238 178.457 176.094 0.208 0.000 1.051 31 V CA 1.584 63.972 62.300 0.147 0.000 1.048 31 V CB -0.595 31.281 31.823 0.088 0.000 0.666 31 V HN 0.376 nan 8.190 nan 0.000 0.456 32 Y N 0.107 120.476 120.300 0.116 0.000 2.163 32 Y HA -0.299 4.251 4.550 -0.000 0.000 0.288 32 Y C 2.439 178.440 175.900 0.168 0.000 1.136 32 Y CA 1.770 59.942 58.100 0.120 0.000 1.147 32 Y CB -0.698 37.822 38.460 0.099 0.000 0.987 32 Y HN 0.362 nan 8.280 nan 0.000 0.509 33 Y N 0.109 120.471 120.300 0.104 0.000 2.298 33 Y HA -0.261 4.289 4.550 -0.000 0.000 0.287 33 Y C 1.637 177.572 175.900 0.059 0.000 1.164 33 Y CA 1.964 60.089 58.100 0.041 0.000 1.229 33 Y CB -0.263 38.248 38.460 0.084 0.000 0.977 33 Y HN 0.199 nan 8.280 nan 0.000 0.538 34 L N -0.863 120.506 121.223 0.244 0.000 2.463 34 L HA 0.010 4.350 4.340 -0.000 0.000 0.219 34 L C 1.836 178.785 176.870 0.132 0.000 1.088 34 L CA 0.230 55.202 54.840 0.219 0.000 0.849 34 L CB -0.070 42.128 42.059 0.232 0.000 1.012 34 L HN 0.103 nan 8.230 nan 0.000 0.468 35 Q N -1.472 118.384 119.800 0.094 0.000 2.322 35 Q HA 0.107 4.447 4.340 -0.000 0.000 0.250 35 Q C 2.203 178.284 176.000 0.135 0.000 0.853 35 Q CA 0.415 56.320 55.803 0.169 0.000 0.951 35 Q CB 0.600 29.447 28.738 0.181 0.000 1.114 35 Q HN 0.211 nan 8.270 nan 0.000 0.523 36 S N 1.605 117.189 115.700 -0.194 0.000 2.389 36 S HA -0.214 4.256 4.470 -0.000 0.000 0.231 36 S C 1.597 176.058 174.600 -0.232 0.000 1.052 36 S CA 1.708 59.625 58.200 -0.472 0.000 1.053 36 S CB 0.085 62.496 63.200 -1.316 0.000 0.886 36 S HN 0.363 nan 8.310 nan 0.000 0.456 37 K N -0.917 119.353 120.400 -0.217 0.000 2.283 37 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 37 K C 1.251 177.589 176.600 -0.437 0.000 1.048 37 K CA 1.253 57.335 56.287 -0.341 0.000 0.948 37 K CB -0.200 32.012 32.500 -0.479 0.000 0.742 37 K HN 0.547 nan 8.250 nan 0.000 0.458 38 Y N -0.536 119.628 120.300 -0.228 0.000 2.449 38 Y HA 0.166 4.716 4.550 -0.000 0.000 0.254 38 Y C 0.386 175.943 175.900 -0.572 0.000 1.140 38 Y CA -0.100 57.782 58.100 -0.363 0.000 1.272 38 Y CB 0.403 38.619 38.460 -0.406 0.000 1.114 38 Y HN -0.008 nan 8.280 nan 0.000 0.525 39 H N -0.332 118.778 119.070 0.066 0.000 2.658 39 H HA 0.233 4.789 4.556 -0.000 0.000 0.337 39 H C -1.954 173.384 175.328 0.017 0.000 1.009 39 H CA -2.172 53.900 56.048 0.041 0.000 1.231 39 H CB 2.018 31.809 29.762 0.049 0.000 1.508 39 H HN -0.028 nan 8.280 nan 0.000 0.517 40 P HA -0.217 nan 4.420 nan 0.000 0.212 40 P C 0.756 178.110 177.300 0.090 0.000 0.886 40 P CA 1.285 64.424 63.100 0.066 0.000 1.017 40 P CB 0.336 32.071 31.700 0.058 0.000 0.686 41 D N -0.437 120.020 120.400 0.095 0.000 3.168 41 D HA 0.074 4.714 4.640 -0.000 0.000 0.255 41 D C -0.441 175.932 176.300 0.122 0.000 1.314 41 D CA -0.525 53.534 54.000 0.098 0.000 0.900 41 D CB -1.128 39.710 40.800 0.064 0.000 1.072 41 D HN -0.132 nan 8.370 nan 0.000 0.487 42 L N 2.019 123.351 121.223 0.182 0.000 2.477 42 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 42 L C 0.584 177.596 176.870 0.237 0.000 1.157 42 L CA 0.266 55.230 54.840 0.205 0.000 0.889 42 L CB 0.305 42.520 42.059 0.260 0.000 1.158 42 L HN 0.103 nan 8.230 nan 0.000 0.473 46 E N 0.814 121.010 120.200 -0.006 0.000 2.118 46 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 46 E C 1.937 178.535 176.600 -0.003 0.000 0.992 46 E CA 1.522 57.918 56.400 -0.007 0.000 0.804 46 E CB -0.255 29.444 29.700 -0.001 0.000 0.741 46 E HN 0.375 nan 8.360 nan 0.000 0.458 47 C N 0.651 119.963 119.300 0.020 0.000 2.462 47 C HA -0.044 4.416 4.460 -0.000 0.000 0.278 47 C C 2.816 177.809 174.990 0.005 0.000 1.253 47 C CA 0.142 59.179 59.018 0.031 0.000 1.713 47 C CB -1.000 26.785 27.740 0.075 0.000 2.049 47 C HN 0.360 nan 8.230 nan 0.000 0.477 48 I N 0.649 121.218 120.570 -0.002 0.000 2.264 48 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 48 I C 2.743 178.852 176.117 -0.013 0.000 1.111 48 I CA 1.295 62.590 61.300 -0.008 0.000 1.382 48 I CB -0.592 37.401 38.000 -0.011 0.000 1.060 48 I HN 0.391 nan 8.210 nan 0.000 0.418 49 E N 1.220 121.410 120.200 -0.016 0.000 2.012 49 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 49 E C 1.929 178.510 176.600 -0.031 0.000 1.007 49 E CA 1.323 57.711 56.400 -0.019 0.000 0.816 49 E CB -0.382 29.306 29.700 -0.020 0.000 0.762 49 E HN 0.473 nan 8.360 nan 0.000 0.451 50 N N 0.404 119.073 118.700 -0.051 0.000 2.061 50 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 50 N C 2.069 177.527 175.510 -0.087 0.000 1.030 50 N CA 1.357 54.350 53.050 -0.095 0.000 0.856 50 N CB -0.396 38.022 38.487 -0.116 0.000 1.023 50 N HN 0.016 nan 8.380 nan 0.000 0.424 51 V N 2.289 122.174 119.914 -0.049 0.000 2.332 51 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 51 V C 2.031 178.114 176.094 -0.019 0.000 1.055 51 V CA 1.392 63.674 62.300 -0.031 0.000 1.038 51 V CB -0.478 31.339 31.823 -0.010 0.000 0.651 51 V HN 0.326 nan 8.190 nan 0.000 0.450 52 N N -0.152 118.539 118.700 -0.015 0.000 2.188 52 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 52 N C 1.997 177.511 175.510 0.006 0.000 1.018 52 N CA 0.933 53.981 53.050 -0.004 0.000 0.858 52 N CB -0.292 38.193 38.487 -0.004 0.000 0.989 52 N HN 0.321 nan 8.380 nan 0.000 0.426 53 R N 0.923 121.424 120.500 0.003 0.000 2.073 53 R HA -0.017 4.322 4.340 -0.000 0.000 0.234 53 R C 2.297 178.652 176.300 0.091 0.000 1.134 53 R CA 0.496 56.620 56.100 0.040 0.000 0.952 53 R CB -1.260 29.058 30.300 0.029 0.000 0.850 53 R HN 0.096 nan 8.270 nan 0.000 0.433 54 V N 1.726 121.675 119.914 0.058 0.000 2.220 54 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 54 V C 2.418 178.564 176.094 0.087 0.000 1.049 54 V CA 1.876 64.261 62.300 0.141 0.000 1.003 54 V CB -0.499 31.349 31.823 0.042 0.000 0.634 54 V HN 0.230 nan 8.190 nan 0.000 0.444 55 I N 1.359 121.951 120.570 0.036 0.000 2.623 55 I HA -0.244 3.926 4.170 -0.000 0.000 0.261 55 I C 2.347 178.465 176.117 0.002 0.000 1.204 55 I CA 1.747 63.054 61.300 0.012 0.000 1.444 55 I CB -0.446 37.555 38.000 0.002 0.000 1.094 55 I HN 0.540 nan 8.210 nan 0.000 0.451 56 S N -0.451 115.259 115.700 0.017 0.000 2.527 56 S HA 0.010 4.480 4.470 -0.000 0.000 0.222 56 S C 0.868 175.465 174.600 -0.005 0.000 0.985 56 S CA -0.101 58.101 58.200 0.004 0.000 0.921 56 S CB -0.040 63.169 63.200 0.015 0.000 0.772 56 S HN 0.140 nan 8.310 nan 0.000 0.529 57 K N 1.832 122.237 120.400 0.009 0.000 2.350 57 K HA 0.334 4.653 4.320 -0.000 0.000 0.279 57 K C 1.193 177.765 176.600 -0.046 0.000 1.027 57 K CA -0.456 55.821 56.287 -0.016 0.000 0.969 57 K CB 0.460 32.956 32.500 -0.007 0.000 0.954 57 K HN -0.095 nan 8.250 nan 0.000 0.474 58 R N 1.970 122.429 120.500 -0.068 0.000 2.091 58 R HA -0.133 4.206 4.340 -0.000 0.000 0.238 58 R C 1.161 177.407 176.300 -0.091 0.000 1.136 58 R CA 1.364 57.407 56.100 -0.096 0.000 0.959 58 R CB -0.060 30.168 30.300 -0.120 0.000 0.856 58 R HN 0.696 nan 8.270 nan 0.000 0.437 59 E N 0.128 120.282 120.200 -0.077 0.000 2.065 59 E HA -0.168 4.182 4.350 -0.000 0.000 0.201 59 E C 2.059 178.623 176.600 -0.061 0.000 1.016 59 E CA 1.482 57.841 56.400 -0.068 0.000 0.818 59 E CB -0.311 29.350 29.700 -0.065 0.000 0.749 59 E HN 0.094 nan 8.360 nan 0.000 0.453 60 V N 1.027 120.912 119.914 -0.048 0.000 2.244 60 V HA -0.287 3.832 4.120 -0.000 0.000 0.244 60 V C 2.515 178.574 176.094 -0.059 0.000 1.042 60 V CA 2.028 64.306 62.300 -0.036 0.000 1.006 60 V CB -0.668 31.150 31.823 -0.008 0.000 0.641 60 V HN 0.249 nan 8.190 nan 0.000 0.446 61 Q N 0.256 120.008 119.800 -0.079 0.000 2.082 61 Q HA -0.284 4.056 4.340 -0.000 0.000 0.211 61 Q C 2.258 178.168 176.000 -0.150 0.000 1.002 61 Q CA 2.233 57.961 55.803 -0.125 0.000 0.868 61 Q CB -0.384 28.267 28.738 -0.144 0.000 0.931 61 Q HN 0.615 nan 8.270 nan 0.000 0.414 62 N N 0.036 118.657 118.700 -0.132 0.000 2.061 62 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 62 N C 1.593 177.044 175.510 -0.098 0.000 1.030 62 N CA 1.588 54.562 53.050 -0.126 0.000 0.856 62 N CB -0.522 37.905 38.487 -0.101 0.000 1.023 62 N HN 0.333 nan 8.380 nan 0.000 0.424 63 A N 1.180 123.961 122.820 -0.065 0.000 1.877 63 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 63 A C 2.397 179.971 177.584 -0.016 0.000 1.186 63 A CA 0.964 52.985 52.037 -0.027 0.000 0.620 63 A CB -0.680 18.314 19.000 -0.011 0.000 0.822 63 A HN 0.228 nan 8.150 nan 0.000 0.443 64 I N -0.230 120.321 120.570 -0.032 0.000 2.127 64 I HA -0.290 3.880 4.170 -0.000 0.000 0.241 64 I C 2.419 178.530 176.117 -0.009 0.000 1.075 64 I CA 1.342 62.638 61.300 -0.006 0.000 1.334 64 I CB -0.436 37.545 38.000 -0.033 0.000 1.040 64 I HN 0.297 nan 8.210 nan 0.000 0.405 65 L N 0.007 121.132 121.223 -0.164 0.000 2.046 65 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 65 L C 2.647 179.529 176.870 0.020 0.000 1.077 65 L CA 1.639 56.317 54.840 -0.269 0.000 0.747 65 L CB -1.035 40.662 42.059 -0.603 0.000 0.896 65 L HN 0.315 nan 8.230 nan 0.000 0.432 66 T N -0.509 114.016 114.554 -0.049 0.000 2.737 66 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 66 T C 1.897 176.500 174.700 -0.162 0.000 1.038 66 T CA 1.218 63.277 62.100 -0.068 0.000 1.144 66 T CB -0.676 68.141 68.868 -0.086 0.000 0.866 66 T HN 0.515 nan 8.240 nan 0.000 0.434 67 G N 1.449 110.166 108.800 -0.137 0.000 2.446 67 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 67 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 67 G C 1.560 176.398 174.900 -0.104 0.000 1.168 67 G CA 0.616 45.580 45.100 -0.225 0.000 0.771 67 G HN 0.472 nan 8.290 nan 0.000 0.551 68 I N 0.290 120.913 120.570 0.088 0.000 2.179 68 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 68 I C 2.859 179.019 176.117 0.072 0.000 1.088 68 I CA 1.623 63.010 61.300 0.145 0.000 1.357 68 I CB -0.268 37.907 38.000 0.292 0.000 1.051 68 I HN 0.220 nan 8.210 nan 0.000 0.409 69 Q N 1.365 121.242 119.800 0.128 0.000 2.062 69 Q HA -0.240 4.100 4.340 -0.000 0.000 0.209 69 Q C 2.082 178.054 176.000 -0.047 0.000 0.996 69 Q CA 2.107 57.944 55.803 0.057 0.000 0.859 69 Q CB -0.519 28.303 28.738 0.140 0.000 0.920 69 Q HN 0.500 nan 8.270 nan 0.000 0.415 70 L N 0.015 121.149 121.223 -0.147 0.000 2.046 70 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 70 L C 2.089 178.942 176.870 -0.029 0.000 1.077 70 L CA 1.382 56.124 54.840 -0.164 0.000 0.747 70 L CB -0.606 41.178 42.059 -0.458 0.000 0.896 70 L HN 0.258 nan 8.230 nan 0.000 0.432 71 D N 0.249 120.663 120.400 0.023 0.000 2.116 71 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 71 D C 2.221 178.550 176.300 0.047 0.000 0.998 71 D CA 1.257 55.328 54.000 0.117 0.000 0.836 71 D CB -0.027 40.864 40.800 0.152 0.000 0.951 71 D HN 0.214 nan 8.370 nan 0.000 0.449 72 K N -0.038 120.362 120.400 0.001 0.000 1.985 72 K HA -0.063 4.257 4.320 -0.000 0.000 0.210 72 K C 2.364 178.947 176.600 -0.027 0.000 1.047 72 K CA 0.643 56.910 56.287 -0.032 0.000 0.932 72 K CB -0.354 32.092 32.500 -0.091 0.000 0.716 72 K HN 0.127 nan 8.250 nan 0.000 0.439 73 L N 0.645 121.850 121.223 -0.030 0.000 2.079 73 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 73 L C 2.563 179.427 176.870 -0.009 0.000 1.081 73 L CA 1.288 56.115 54.840 -0.023 0.000 0.752 73 L CB -0.556 41.490 42.059 -0.022 0.000 0.896 73 L HN 0.251 nan 8.230 nan 0.000 0.433 74 A N 0.780 123.603 122.820 0.006 0.000 1.858 74 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 74 A C 2.203 179.792 177.584 0.009 0.000 1.190 74 A CA 1.764 53.810 52.037 0.014 0.000 0.617 74 A CB -0.621 18.404 19.000 0.042 0.000 0.827 74 A HN 0.625 nan 8.150 nan 0.000 0.443 75 E N -0.639 119.568 120.200 0.013 0.000 2.338 75 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 75 E C 0.177 176.775 176.600 -0.004 0.000 1.007 75 E CA 1.246 57.650 56.400 0.007 0.000 0.849 75 E CB -0.290 29.418 29.700 0.013 0.000 0.774 75 E HN 0.443 nan 8.360 nan 0.000 0.506 76 D N 0.493 120.888 120.400 -0.010 0.000 2.339 76 D HA 0.117 4.757 4.640 -0.000 0.000 0.217 76 D C 0.788 177.081 176.300 -0.013 0.000 1.050 76 D CA 0.749 54.740 54.000 -0.015 0.000 0.856 76 D CB 0.504 41.290 40.800 -0.024 0.000 0.922 76 D HN 0.354 nan 8.370 nan 0.000 0.518 77 G N 1.718 110.512 108.800 -0.009 0.000 2.356 77 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.296 77 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.296 77 G C 0.920 175.814 174.900 -0.010 0.000 1.022 77 G CA 0.143 45.238 45.100 -0.009 0.000 0.961 77 G HN 0.373 nan 8.290 nan 0.000 0.510 78 R N -1.296 119.198 120.500 -0.011 0.000 2.397 78 R HA 0.365 4.705 4.340 -0.000 0.000 0.241 78 R C 1.384 177.679 176.300 -0.008 0.000 0.914 78 R CA -0.262 55.832 56.100 -0.011 0.000 1.071 78 R CB 0.410 30.701 30.300 -0.014 0.000 1.116 78 R HN 0.444 nan 8.270 nan 0.000 0.524 79 L N 0.423 121.642 121.223 -0.007 0.000 2.488 79 L HA 0.218 4.558 4.340 -0.000 0.000 0.249 79 L C 0.199 177.066 176.870 -0.004 0.000 1.151 79 L CA -0.500 54.337 54.840 -0.005 0.000 0.806 79 L CB 0.497 42.554 42.059 -0.004 0.000 1.261 79 L HN -0.036 nan 8.230 nan 0.000 0.484 80 D N 0.298 120.697 120.400 -0.001 0.000 2.177 80 D HA 0.171 4.811 4.640 -0.000 0.000 0.247 80 D C -0.327 175.971 176.300 -0.004 0.000 1.063 80 D CA -0.424 53.576 54.000 -0.001 0.000 0.867 80 D CB 1.525 42.327 40.800 0.004 0.000 1.168 80 D HN 0.300 nan 8.370 nan 0.000 0.445 81 E N 1.869 122.066 120.200 -0.005 0.000 2.398 81 E HA 0.087 4.437 4.350 -0.000 0.000 0.263 81 E C -1.276 175.323 176.600 -0.002 0.000 1.046 81 E CA -1.086 55.309 56.400 -0.008 0.000 0.908 81 E CB 0.754 30.450 29.700 -0.006 0.000 0.963 81 E HN 0.316 nan 8.360 nan 0.000 0.431 82 P HA 0.072 nan 4.420 nan 0.000 0.255 82 P C 1.423 178.703 177.300 -0.034 0.000 1.248 82 P CA 0.104 63.195 63.100 -0.014 0.000 0.807 82 P CB 0.464 32.160 31.700 -0.007 0.000 1.150 83 L N 0.220 121.425 121.223 -0.030 0.000 2.043 83 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 83 L C 2.760 179.580 176.870 -0.083 0.000 1.075 83 L CA 2.084 56.887 54.840 -0.062 0.000 0.752 83 L CB -0.505 41.544 42.059 -0.016 0.000 0.891 83 L HN 0.066 nan 8.230 nan 0.000 0.432 84 Q N 0.437 120.211 119.800 -0.044 0.000 2.029 84 Q HA -0.256 4.084 4.340 -0.000 0.000 0.209 84 Q C 2.174 178.146 176.000 -0.047 0.000 0.999 84 Q CA 3.223 59.005 55.803 -0.035 0.000 0.857 84 Q CB -0.531 28.195 28.738 -0.020 0.000 0.926 84 Q HN 0.651 nan 8.270 nan 0.000 0.415 85 S N -0.438 115.234 115.700 -0.047 0.000 2.371 85 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 85 S C 2.120 176.673 174.600 -0.078 0.000 1.029 85 S CA 1.082 59.254 58.200 -0.047 0.000 0.978 85 S CB -0.707 62.473 63.200 -0.033 0.000 0.833 85 S HN 0.466 nan 8.310 nan 0.000 0.466 86 I N 1.723 122.222 120.570 -0.119 0.000 2.151 86 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 86 I C 2.448 178.400 176.117 -0.276 0.000 1.080 86 I CA 1.658 62.839 61.300 -0.197 0.000 1.339 86 I CB -0.452 37.376 38.000 -0.285 0.000 1.039 86 I HN 0.294 nan 8.210 nan 0.000 0.409 87 I N -0.049 120.351 120.570 -0.284 0.000 2.286 87 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 87 I C 2.735 178.827 176.117 -0.043 0.000 1.104 87 I CA 0.867 62.058 61.300 -0.180 0.000 1.397 87 I CB -0.319 37.668 38.000 -0.022 0.000 1.072 87 I HN 0.162 nan 8.210 nan 0.000 0.417 88 R N 1.429 121.910 120.500 -0.032 0.000 2.091 88 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 88 R C 2.014 178.308 176.300 -0.010 0.000 1.136 88 R CA 1.515 57.612 56.100 -0.005 0.000 0.959 88 R CB -0.273 30.021 30.300 -0.010 0.000 0.856 88 R HN 0.107 nan 8.270 nan 0.000 0.437 89 R N 0.875 121.358 120.500 -0.029 0.000 2.313 89 R HA 0.012 4.352 4.340 -0.000 0.000 0.199 89 R C -0.060 176.229 176.300 -0.017 0.000 0.958 89 R CA 0.562 56.650 56.100 -0.021 0.000 1.047 89 R CB -0.671 29.614 30.300 -0.024 0.000 0.955 89 R HN 0.360 nan 8.270 nan 0.000 0.481 90 D N 1.947 122.333 120.400 -0.024 0.000 2.708 90 D HA -0.154 4.486 4.640 -0.000 0.000 0.236 90 D C -0.779 175.525 176.300 0.006 0.000 1.146 90 D CA 0.464 54.457 54.000 -0.011 0.000 0.662 90 D CB -0.366 40.434 40.800 0.000 0.000 1.059 90 D HN 0.100 nan 8.370 nan 0.000 0.428 91 E N -0.306 119.893 120.200 -0.002 0.000 2.752 91 E HA 0.062 4.412 4.350 -0.000 0.000 0.241 91 E C 1.621 178.269 176.600 0.079 0.000 1.016 91 E CA 0.829 57.249 56.400 0.032 0.000 0.952 91 E CB 0.171 29.887 29.700 0.026 0.000 0.921 91 E HN 0.492 nan 8.360 nan 0.000 0.515 92 G N 3.720 112.550 108.800 0.050 0.000 2.475 92 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 92 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 92 G C 1.267 176.201 174.900 0.057 0.000 1.125 92 G CA 0.217 45.345 45.100 0.046 0.000 0.755 92 G HN 0.499 nan 8.290 nan 0.000 0.565 93 L N -0.753 120.513 121.223 0.071 0.000 2.599 93 L HA 0.234 4.574 4.340 -0.000 0.000 0.230 93 L C 0.504 177.436 176.870 0.103 0.000 1.141 93 L CA -0.378 54.503 54.840 0.068 0.000 0.877 93 L CB 0.038 42.132 42.059 0.058 0.000 1.009 93 L HN 0.291 nan 8.230 nan 0.000 0.447 94 Y N -0.190 120.104 120.300 -0.011 0.000 2.385 94 Y HA 0.449 4.999 4.550 0.000 0.000 0.341 94 Y C 0.929 176.809 175.900 -0.034 0.000 0.965 94 Y CA -1.040 57.053 58.100 -0.012 0.000 1.180 94 Y CB 1.340 39.792 38.460 -0.013 0.000 1.139 94 Y HN -0.095 nan 8.280 nan 0.000 0.502 95 G N 4.058 112.630 108.800 -0.380 0.000 3.575 95 G HA2 0.089 4.049 3.960 -0.000 0.000 0.273 95 G HA3 0.089 4.049 3.960 -0.000 0.000 0.273 95 G C 0.723 175.391 174.900 -0.387 0.000 1.053 95 G CA 0.125 45.041 45.100 -0.306 0.000 0.803 95 G HN 0.640 nan 8.290 nan 0.000 0.528 96 V N 1.636 121.111 119.914 -0.731 0.000 2.594 96 V HA -0.147 3.972 4.120 -0.000 0.000 0.253 96 V C 2.641 178.653 176.094 -0.136 0.000 1.069 96 V CA 2.153 64.221 62.300 -0.386 0.000 1.082 96 V CB -0.106 31.500 31.823 -0.363 0.000 0.680 96 V HN 0.634 nan 8.190 nan 0.000 0.469 97 D N -0.244 119.950 120.400 -0.343 0.000 2.194 97 D HA -0.196 4.444 4.640 -0.000 0.000 0.204 97 D C 1.904 178.141 176.300 -0.105 0.000 0.964 97 D CA 0.838 54.634 54.000 -0.340 0.000 0.846 97 D CB -0.052 40.265 40.800 -0.804 0.000 0.962 97 D HN 0.373 nan 8.370 nan 0.000 0.490 98 E N 0.780 120.915 120.200 -0.108 0.000 2.077 98 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 98 E C 2.249 178.825 176.600 -0.039 0.000 0.989 98 E CA 0.390 56.776 56.400 -0.025 0.000 0.800 98 E CB -0.272 29.425 29.700 -0.006 0.000 0.746 98 E HN 0.214 nan 8.360 nan 0.000 0.452 99 I N 0.432 120.976 120.570 -0.044 0.000 2.118 99 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 99 I C 2.434 178.546 176.117 -0.007 0.000 1.070 99 I CA 1.278 62.565 61.300 -0.022 0.000 1.327 99 I CB -1.140 36.846 38.000 -0.023 0.000 1.034 99 I HN 0.216 nan 8.210 nan 0.000 0.405 100 L N 0.345 121.591 121.223 0.038 0.000 2.046 100 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 100 L C 2.777 179.641 176.870 -0.011 0.000 1.077 100 L CA 1.387 56.258 54.840 0.052 0.000 0.747 100 L CB -0.546 41.610 42.059 0.162 0.000 0.896 100 L HN 0.225 nan 8.230 nan 0.000 0.432 101 A N 0.135 122.924 122.820 -0.052 0.000 1.858 101 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 101 A C 2.173 179.577 177.584 -0.300 0.000 1.190 101 A CA 1.449 53.373 52.037 -0.187 0.000 0.617 101 A CB -0.818 18.018 19.000 -0.273 0.000 0.827 101 A HN 0.373 nan 8.150 nan 0.000 0.443 102 L N -0.201 120.864 121.223 -0.263 0.000 2.187 102 L HA -0.194 4.145 4.340 -0.000 0.000 0.213 102 L C 2.868 179.664 176.870 -0.125 0.000 1.100 102 L CA 1.343 56.065 54.840 -0.197 0.000 0.765 102 L CB -0.534 41.520 42.059 -0.009 0.000 0.904 102 L HN 0.551 nan 8.230 nan 0.000 0.437 103 S N 0.616 116.265 115.700 -0.085 0.000 2.353 103 S HA -0.195 4.275 4.470 -0.000 0.000 0.222 103 S C 1.964 176.519 174.600 -0.074 0.000 1.035 103 S CA 1.418 59.586 58.200 -0.054 0.000 1.025 103 S CB -0.195 62.985 63.200 -0.034 0.000 0.902 103 S HN 0.328 nan 8.310 nan 0.000 0.440 104 I N 1.110 121.625 120.570 -0.091 0.000 2.226 104 I HA -0.142 4.027 4.170 -0.000 0.000 0.245 104 I C 2.342 178.408 176.117 -0.085 0.000 1.100 104 I CA 1.002 62.260 61.300 -0.071 0.000 1.374 104 I CB -0.467 37.498 38.000 -0.059 0.000 1.057 104 I HN 0.205 nan 8.210 nan 0.000 0.413 105 V N 1.148 120.948 119.914 -0.188 0.000 2.252 105 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 105 V C 2.099 178.065 176.094 -0.215 0.000 1.056 105 V CA 2.077 64.218 62.300 -0.265 0.000 1.022 105 V CB -0.904 30.595 31.823 -0.541 0.000 0.641 105 V HN 0.482 nan 8.190 nan 0.000 0.445 106 N N 0.072 118.658 118.700 -0.189 0.000 2.430 106 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 106 N C 1.656 177.123 175.510 -0.072 0.000 1.032 106 N CA 1.073 54.078 53.050 -0.074 0.000 0.893 106 N CB -0.313 38.184 38.487 0.016 0.000 0.957 106 N HN 0.389 nan 8.380 nan 0.000 0.442 107 V N -0.230 119.630 119.914 -0.089 0.000 2.568 107 V HA -0.199 3.921 4.120 -0.000 0.000 0.253 107 V C 0.377 176.225 176.094 -0.411 0.000 1.072 107 V CA 1.392 63.566 62.300 -0.211 0.000 1.084 107 V CB -0.506 31.223 31.823 -0.155 0.000 0.676 107 V HN 0.296 nan 8.190 nan 0.000 0.469 108 Y N -0.375 119.905 120.300 -0.034 0.000 2.557 108 Y HA 0.563 5.113 4.550 -0.000 0.000 0.352 108 Y C 0.929 176.866 175.900 0.061 0.000 0.918 108 Y CA 0.198 58.304 58.100 0.010 0.000 1.232 108 Y CB 0.592 39.089 38.460 0.061 0.000 1.235 108 Y HN 0.257 nan 8.280 nan 0.000 0.596 109 G N 0.535 109.385 108.800 0.084 0.000 2.681 109 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 109 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 109 G C 0.758 175.777 174.900 0.199 0.000 1.353 109 G CA -0.024 45.159 45.100 0.139 0.000 0.872 109 G HN 0.574 nan 8.290 nan 0.000 0.557 110 S N -1.080 114.804 115.700 0.307 0.000 2.535 110 S HA 0.228 4.698 4.470 -0.000 0.000 0.214 110 S C 2.140 177.016 174.600 0.460 0.000 0.980 110 S CA 1.194 59.740 58.200 0.575 0.000 0.907 110 S CB 0.238 63.685 63.200 0.412 0.000 0.790 110 S HN 0.713 nan 8.310 nan 0.000 0.510 111 I N 3.194 123.915 120.570 0.251 0.000 2.567 111 I HA 0.015 4.185 4.170 -0.000 0.000 0.257 111 I C 2.480 178.651 176.117 0.089 0.000 1.184 111 I CA 1.040 62.427 61.300 0.145 0.000 1.451 111 I CB -0.915 37.122 38.000 0.062 0.000 1.089 111 I HN 0.463 nan 8.210 nan 0.000 0.441 112 G N -0.472 108.343 108.800 0.025 0.000 2.464 112 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 112 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 112 G C 1.487 176.359 174.900 -0.047 0.000 1.138 112 G CA 0.052 45.116 45.100 -0.060 0.000 0.793 112 G HN 0.271 nan 8.290 nan 0.000 0.539 113 F N 1.868 121.887 119.950 0.115 0.000 2.154 113 F HA -0.123 4.404 4.527 0.001 0.000 0.301 113 F C 2.976 178.866 175.800 0.150 0.000 1.087 113 F CA 1.741 59.826 58.000 0.141 0.000 1.274 113 F CB -0.779 38.278 39.000 0.094 0.000 1.009 113 F HN 0.044 nan 8.300 nan 0.000 0.485 114 T N -0.666 114.045 114.554 0.261 0.000 2.857 114 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 114 T C 1.534 176.333 174.700 0.165 0.000 1.048 114 T CA 1.536 63.738 62.100 0.171 0.000 1.139 114 T CB -0.345 68.578 68.868 0.092 0.000 0.874 114 T HN 0.201 nan 8.240 nan 0.000 0.455 115 N N 0.289 119.080 118.700 0.151 0.000 2.300 115 N HA 0.052 4.791 4.740 -0.000 0.000 0.179 115 N C 1.385 177.003 175.510 0.181 0.000 1.016 115 N CA 0.391 53.552 53.050 0.184 0.000 0.876 115 N CB -0.409 38.155 38.487 0.127 0.000 0.979 115 N HN 0.503 nan 8.380 nan 0.000 0.432 116 Y N 1.201 121.543 120.300 0.071 0.000 2.128 116 Y HA -0.149 4.401 4.550 -0.000 0.000 0.284 116 Y C 2.341 178.287 175.900 0.078 0.000 1.154 116 Y CA 1.835 59.962 58.100 0.046 0.000 1.149 116 Y CB -0.573 37.890 38.460 0.004 0.000 0.976 116 Y HN 0.038 nan 8.280 nan 0.000 0.505 117 G N -0.745 108.010 108.800 -0.076 0.000 2.453 117 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.215 117 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.215 117 G C 1.522 176.390 174.900 -0.053 0.000 1.201 117 G CA 1.017 46.047 45.100 -0.115 0.000 0.784 117 G HN 0.620 nan 8.290 nan 0.000 0.545 118 Y N 1.836 122.109 120.300 -0.046 0.000 1.993 118 Y HA -0.326 4.224 4.550 -0.000 0.000 0.267 118 Y C 2.729 178.617 175.900 -0.021 0.000 1.155 118 Y CA 2.335 60.433 58.100 -0.003 0.000 1.105 118 Y CB -0.241 38.250 38.460 0.053 0.000 0.960 118 Y HN 0.257 nan 8.280 nan 0.000 0.486 119 I N -0.392 120.083 120.570 -0.158 0.000 2.657 119 I HA -0.174 3.996 4.170 -0.000 0.000 0.261 119 I C 1.727 177.677 176.117 -0.278 0.000 1.212 119 I CA 1.860 62.996 61.300 -0.274 0.000 1.453 119 I CB -1.162 36.764 38.000 -0.123 0.000 1.092 119 I HN 0.261 nan 8.210 nan 0.000 0.452 120 D N 1.219 121.443 120.400 -0.294 0.000 2.117 120 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 120 D C 2.002 178.172 176.300 -0.216 0.000 0.987 120 D CA 1.367 55.182 54.000 -0.309 0.000 0.829 120 D CB 0.134 40.652 40.800 -0.471 0.000 0.961 120 D HN 0.174 nan 8.370 nan 0.000 0.460 121 K N -0.124 120.155 120.400 -0.202 0.000 2.186 121 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 121 K C 2.149 178.642 176.600 -0.178 0.000 1.052 121 K CA 0.547 56.745 56.287 -0.148 0.000 0.965 121 K CB -0.278 32.170 32.500 -0.086 0.000 0.746 121 K HN 0.270 nan 8.250 nan 0.000 0.457 122 Q N 1.256 120.881 119.800 -0.292 0.000 2.167 122 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 122 Q C -0.153 175.698 176.000 -0.249 0.000 0.970 122 Q CA 0.452 56.080 55.803 -0.292 0.000 0.855 122 Q CB -0.226 28.240 28.738 -0.455 0.000 0.911 122 Q HN 0.320 nan 8.270 nan 0.000 0.438 123 K N 0.450 120.700 120.400 -0.252 0.000 3.730 123 K HA -0.187 4.133 4.320 -0.000 0.000 0.276 123 K C -2.518 173.960 176.600 -0.204 0.000 0.904 123 K CA 0.060 56.233 56.287 -0.190 0.000 0.741 123 K CB -1.266 31.163 32.500 -0.118 0.000 1.542 123 K HN 0.234 nan 8.250 nan 0.000 0.446 124 P HA 0.229 nan 4.420 nan 0.000 0.281 124 P C 0.986 178.182 177.300 -0.173 0.000 1.281 124 P CA 0.300 63.217 63.100 -0.306 0.000 0.811 124 P CB 1.035 32.345 31.700 -0.649 0.000 1.154 125 G N 0.950 109.687 108.800 -0.105 0.000 2.627 125 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.312 125 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.312 125 G C 0.874 175.761 174.900 -0.021 0.000 1.299 125 G CA 0.869 45.941 45.100 -0.046 0.000 0.989 125 G HN 0.514 nan 8.290 nan 0.000 0.547 126 I N -0.089 120.468 120.570 -0.023 0.000 2.502 126 I HA -0.057 4.113 4.170 -0.000 0.000 0.258 126 I C 2.638 178.763 176.117 0.013 0.000 1.172 126 I CA 1.409 62.697 61.300 -0.019 0.000 1.430 126 I CB -1.001 36.941 38.000 -0.096 0.000 1.086 126 I HN 0.425 nan 8.210 nan 0.000 0.440 127 L N -0.037 121.175 121.223 -0.019 0.000 2.261 127 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 127 L C 2.649 179.526 176.870 0.012 0.000 1.114 127 L CA 1.126 55.957 54.840 -0.016 0.000 0.777 127 L CB -0.590 41.427 42.059 -0.070 0.000 0.910 127 L HN 0.397 nan 8.230 nan 0.000 0.440 128 Q N -1.021 118.792 119.800 0.022 0.000 2.049 128 Q HA -0.207 4.132 4.340 -0.000 0.000 0.198 128 Q C 2.042 178.101 176.000 0.098 0.000 0.971 128 Q CA 1.487 57.310 55.803 0.034 0.000 0.833 128 Q CB -0.440 28.310 28.738 0.020 0.000 0.896 128 Q HN 0.473 nan 8.270 nan 0.000 0.434 129 Y N 1.463 121.751 120.300 -0.020 0.000 2.145 129 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 129 Y C 2.065 177.962 175.900 -0.005 0.000 1.145 129 Y CA 1.213 59.307 58.100 -0.010 0.000 1.148 129 Y CB -0.546 37.910 38.460 -0.006 0.000 0.981 129 Y HN -0.011 nan 8.280 nan 0.000 0.507 130 L N 0.340 121.792 121.223 0.381 0.000 2.083 130 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 130 L C 2.205 179.161 176.870 0.142 0.000 1.083 130 L CA 1.624 56.615 54.840 0.251 0.000 0.752 130 L CB -0.567 41.559 42.059 0.111 0.000 0.899 130 L HN 0.282 nan 8.230 nan 0.000 0.433 131 N N -0.378 118.375 118.700 0.089 0.000 2.398 131 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 131 N C 1.301 176.824 175.510 0.023 0.000 1.122 131 N CA 0.307 53.382 53.050 0.041 0.000 0.866 131 N CB 0.000 38.495 38.487 0.013 0.000 0.970 131 N HN 0.293 nan 8.380 nan 0.000 0.462 132 D N 1.098 121.509 120.400 0.019 0.000 2.177 132 D HA -0.224 4.415 4.640 -0.000 0.000 0.189 132 D C 0.341 176.628 176.300 -0.022 0.000 1.002 132 D CA 1.561 55.548 54.000 -0.022 0.000 0.845 132 D CB 0.203 40.956 40.800 -0.077 0.000 0.960 132 D HN 0.212 nan 8.370 nan 0.000 0.447 133 K N -2.043 118.347 120.400 -0.017 0.000 3.456 133 K HA -0.139 4.181 4.320 -0.000 0.000 0.297 133 K C 0.039 176.624 176.600 -0.025 0.000 1.371 133 K CA 0.814 57.093 56.287 -0.013 0.000 0.916 133 K CB -1.695 30.800 32.500 -0.009 0.000 1.413 133 K HN 0.298 nan 8.250 nan 0.000 0.474 134 S N -1.799 113.875 115.700 -0.044 0.000 3.022 134 S HA 0.074 4.544 4.470 -0.000 0.000 0.247 134 S C 0.381 174.939 174.600 -0.070 0.000 0.845 134 S CA 0.123 58.294 58.200 -0.048 0.000 1.104 134 S CB 0.653 63.827 63.200 -0.044 0.000 1.228 134 S HN 0.247 nan 8.310 nan 0.000 0.532 135 T N -2.642 111.861 114.554 -0.084 0.000 3.054 135 T HA 0.507 4.857 4.350 -0.000 0.000 0.255 135 T C 1.636 176.296 174.700 -0.068 0.000 1.035 135 T CA 0.722 62.750 62.100 -0.120 0.000 0.941 135 T CB -0.079 68.660 68.868 -0.215 0.000 1.026 135 T HN 1.536 nan 8.240 nan 0.000 0.533 136 G N 1.637 110.412 108.800 -0.040 0.000 2.155 136 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.257 136 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.257 136 G C -0.092 174.806 174.900 -0.004 0.000 0.983 136 G CA 0.131 45.219 45.100 -0.020 0.000 0.676 136 G HN 0.599 nan 8.290 nan 0.000 0.528 137 K N -0.203 120.200 120.400 0.005 0.000 2.244 137 K HA 0.504 4.824 4.320 -0.000 0.000 0.260 137 K C -0.110 176.522 176.600 0.053 0.000 0.951 137 K CA -0.630 55.680 56.287 0.039 0.000 0.826 137 K CB 1.797 34.344 32.500 0.079 0.000 1.108 137 K HN 0.227 nan 8.250 nan 0.000 0.433 138 C N 4.363 123.698 119.300 0.059 0.000 2.373 138 C HA 0.346 4.806 4.460 -0.000 0.000 0.354 138 C C 0.234 175.289 174.990 0.108 0.000 1.249 138 C CA -0.360 58.703 59.018 0.074 0.000 1.784 138 C CB -1.237 26.546 27.740 0.072 0.000 2.408 138 C HN 0.642 nan 8.230 nan 0.000 0.542 139 N N 3.886 122.655 118.700 0.115 0.000 2.497 139 N HA 0.048 4.787 4.740 -0.000 0.000 0.284 139 N C 1.051 176.640 175.510 0.133 0.000 1.459 139 N CA -0.125 53.007 53.050 0.137 0.000 0.899 139 N CB 0.816 39.382 38.487 0.131 0.000 1.316 139 N HN 0.681 nan 8.380 nan 0.000 0.500 140 T N 0.010 114.647 114.554 0.138 0.000 2.699 140 T HA -0.081 4.268 4.350 -0.000 0.000 0.268 140 T C 1.336 176.026 174.700 -0.018 0.000 1.036 140 T CA 1.562 63.694 62.100 0.054 0.000 1.147 140 T CB -0.080 68.818 68.868 0.051 0.000 0.862 140 T HN 0.211 nan 8.240 nan 0.000 0.446 141 F N -0.098 119.913 119.950 0.102 0.000 2.274 141 F HA 0.261 4.788 4.527 -0.000 0.000 0.288 141 F C 1.934 177.788 175.800 0.089 0.000 1.069 141 F CA -0.075 57.987 58.000 0.103 0.000 1.343 141 F CB -0.664 38.398 39.000 0.104 0.000 1.089 141 F HN 0.004 nan 8.300 nan 0.000 0.517 142 L N 0.740 122.128 121.223 0.275 0.000 2.127 142 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 142 L C 1.759 178.707 176.870 0.130 0.000 1.089 142 L CA 1.735 56.681 54.840 0.176 0.000 0.757 142 L CB -1.061 41.081 42.059 0.137 0.000 0.899 142 L HN 0.079 nan 8.230 nan 0.000 0.434 143 D N -0.568 119.902 120.400 0.117 0.000 2.108 143 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 143 D C 1.668 178.032 176.300 0.106 0.000 0.995 143 D CA 1.859 55.911 54.000 0.086 0.000 0.834 143 D CB -0.028 40.809 40.800 0.063 0.000 0.967 143 D HN 0.415 nan 8.370 nan 0.000 0.446 144 D N -0.318 120.159 120.400 0.129 0.000 2.117 144 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 144 D C 2.202 178.632 176.300 0.215 0.000 0.987 144 D CA 0.499 54.635 54.000 0.226 0.000 0.829 144 D CB -0.319 40.590 40.800 0.181 0.000 0.961 144 D HN 0.357 nan 8.370 nan 0.000 0.460 145 I N 0.310 120.966 120.570 0.144 0.000 2.208 145 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 145 I C 2.156 178.329 176.117 0.093 0.000 1.097 145 I CA 0.794 62.157 61.300 0.105 0.000 1.363 145 I CB -0.064 38.008 38.000 0.121 0.000 1.051 145 I HN -0.054 nan 8.210 nan 0.000 0.413 146 V N 0.608 120.580 119.914 0.095 0.000 2.453 146 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 146 V C 2.552 178.699 176.094 0.088 0.000 1.048 146 V CA 1.899 64.240 62.300 0.068 0.000 1.049 146 V CB -1.169 30.678 31.823 0.041 0.000 0.672 146 V HN 0.544 nan 8.190 nan 0.000 0.457 147 G N -0.126 108.754 108.800 0.133 0.000 2.418 147 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 147 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 147 G C 1.746 176.830 174.900 0.307 0.000 1.158 147 G CA 1.094 46.297 45.100 0.172 0.000 0.771 147 G HN 0.589 nan 8.290 nan 0.000 0.545 148 A N 0.706 123.703 122.820 0.294 0.000 1.898 148 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 148 A C 2.385 179.999 177.584 0.049 0.000 1.181 148 A CA 1.094 53.185 52.037 0.091 0.000 0.620 148 A CB -0.316 18.586 19.000 -0.163 0.000 0.819 148 A HN 0.360 nan 8.150 nan 0.000 0.442 149 I N -0.182 120.418 120.570 0.049 0.000 2.264 149 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 149 I C 2.964 179.097 176.117 0.027 0.000 1.111 149 I CA 1.033 62.352 61.300 0.030 0.000 1.382 149 I CB -0.371 37.646 38.000 0.028 0.000 1.060 149 I HN 0.387 nan 8.210 nan 0.000 0.418 150 A N 0.884 123.733 122.820 0.049 0.000 1.858 150 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 150 A C 2.594 180.204 177.584 0.044 0.000 1.190 150 A CA 1.899 53.964 52.037 0.047 0.000 0.617 150 A CB -0.943 18.094 19.000 0.061 0.000 0.827 150 A HN 0.419 nan 8.150 nan 0.000 0.443 151 A N -0.122 122.743 122.820 0.075 0.000 1.892 151 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 151 A C 2.527 180.113 177.584 0.004 0.000 1.188 151 A CA 2.566 54.642 52.037 0.065 0.000 0.631 151 A CB -1.121 17.957 19.000 0.129 0.000 0.822 151 A HN 1.136 nan 8.150 nan 0.000 0.447 152 A N -0.329 122.487 122.820 -0.007 0.000 1.877 152 A HA 0.172 4.492 4.320 -0.000 0.000 0.216 152 A C 2.537 180.026 177.584 -0.159 0.000 1.186 152 A CA 2.185 54.218 52.037 -0.007 0.000 0.620 152 A CB -1.103 17.942 19.000 0.074 0.000 0.822 152 A HN 1.149 nan 8.150 nan 0.000 0.443 153 A N -0.912 121.814 122.820 -0.157 0.000 1.933 153 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 153 A C 2.470 179.952 177.584 -0.171 0.000 1.175 153 A CA 2.181 54.086 52.037 -0.219 0.000 0.628 153 A CB -0.890 18.044 19.000 -0.110 0.000 0.814 153 A HN 0.550 nan 8.150 nan 0.000 0.444 154 S N -0.827 114.818 115.700 -0.091 0.000 2.368 154 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 154 S C 2.338 176.870 174.600 -0.113 0.000 1.029 154 S CA 1.838 59.998 58.200 -0.066 0.000 0.988 154 S CB -0.395 62.797 63.200 -0.014 0.000 0.838 154 S HN 0.648 nan 8.310 nan 0.000 0.462 155 S N 0.887 116.521 115.700 -0.109 0.000 2.368 155 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 155 S C 2.081 176.588 174.600 -0.155 0.000 1.029 155 S CA 1.277 59.406 58.200 -0.118 0.000 0.988 155 S CB -0.492 62.731 63.200 0.039 0.000 0.838 155 S HN 0.622 nan 8.310 nan 0.000 0.462 156 R N 0.333 120.725 120.500 -0.180 0.000 2.073 156 R HA -0.025 4.315 4.340 -0.000 0.000 0.234 156 R C 2.475 178.701 176.300 -0.124 0.000 1.134 156 R CA 1.640 57.615 56.100 -0.208 0.000 0.952 156 R CB -0.597 29.242 30.300 -0.769 0.000 0.850 156 R HN 0.527 nan 8.270 nan 0.000 0.433 157 L N 0.466 121.589 121.223 -0.168 0.000 2.127 157 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 157 L C 2.317 179.094 176.870 -0.155 0.000 1.089 157 L CA 1.607 56.357 54.840 -0.149 0.000 0.757 157 L CB -0.313 41.664 42.059 -0.137 0.000 0.899 157 L HN 0.359 nan 8.230 nan 0.000 0.434 158 A N -0.805 121.907 122.820 -0.179 0.000 1.825 158 A HA -0.246 4.074 4.320 -0.000 0.000 0.214 158 A C 2.036 179.534 177.584 -0.145 0.000 1.206 158 A CA 1.596 53.532 52.037 -0.167 0.000 0.609 158 A CB -1.080 17.746 19.000 -0.290 0.000 0.851 158 A HN 0.574 nan 8.150 nan 0.000 0.445 159 H N -0.187 118.896 119.070 0.021 0.000 2.368 159 H HA -0.136 4.420 4.556 -0.000 0.000 0.292 159 H C 0.695 176.036 175.328 0.021 0.000 1.117 159 H CA 1.539 57.609 56.048 0.036 0.000 1.231 159 H CB -0.273 29.529 29.762 0.067 0.000 1.359 159 H HN 0.343 nan 8.280 nan 0.000 0.490 160 R N 0.547 121.103 120.500 0.093 0.000 3.235 160 R HA 0.373 4.713 4.340 -0.000 0.000 0.232 160 R C 0.224 176.512 176.300 -0.021 0.000 1.475 160 R CA 0.373 56.495 56.100 0.037 0.000 1.405 160 R CB 0.491 30.801 30.300 0.016 0.000 1.266 160 R HN 0.324 nan 8.270 nan 0.000 0.650 161 A N 0.258 123.080 122.820 0.003 0.000 2.011 161 A HA 0.246 4.566 4.320 -0.000 0.000 0.170 161 A C 0.423 178.031 177.584 0.040 0.000 1.938 161 A CA 0.223 52.257 52.037 -0.005 0.000 1.498 161 A CB 0.055 19.053 19.000 -0.003 0.000 1.619 161 A HN 0.494 nan 8.150 nan 0.000 0.343 162 A N 0.000 122.851 122.820 0.051 0.000 2.254 162 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 162 A CA 0.000 52.069 52.037 0.054 0.000 0.836 162 A CB 0.000 19.039 19.000 0.064 0.000 0.831 162 A HN 0.000 nan 8.150 nan 0.000 0.486