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_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXSEFIXN NLEQTARRWL EERGVTVEKI AELVYYLQSK YHPDLTXEEC DATA SEQUENCE IENVNRVISK REVQNAILTG IQLDKLAEDG RLDEPLQSII RRDEGLYGVD DATA SEQUENCE EILALSIVNV YGSIGFTNYG YIDKQKPGIL QYLNDKSTGK CNTFLDDIVG DATA SEQUENCE AIAAAASSRL AHRA 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 0.000 174.615 174.600 0.024 0.000 1.055 -2 S CA 0.000 58.212 58.200 0.021 0.000 1.107 -2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 -1 N N 2.680 121.391 118.700 0.018 0.000 2.188 -1 N HA 0.065 4.803 4.740 -0.003 0.000 0.184 -1 N C 0.600 176.126 175.510 0.028 0.000 1.018 -1 N CA 1.357 54.418 53.050 0.018 0.000 0.858 -1 N CB -0.320 38.174 38.487 0.012 0.000 0.989 -1 N HN 0.563 nan 8.380 nan 0.000 0.426 3 E N 0.693 120.926 120.200 0.054 0.000 2.085 3 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 3 E C 1.689 178.322 176.600 0.055 0.000 0.994 3 E CA 1.681 58.107 56.400 0.043 0.000 0.801 3 E CB -0.276 29.455 29.700 0.051 0.000 0.743 3 E HN 0.588 nan 8.360 nan 0.000 0.453 4 F N 2.037 121.979 119.950 -0.014 0.000 2.102 4 F HA -0.083 4.442 4.527 -0.003 0.000 0.298 4 F C 1.347 177.135 175.800 -0.019 0.000 1.105 4 F CA 0.835 58.826 58.000 -0.015 0.000 1.239 4 F CB -0.104 38.889 39.000 -0.011 0.000 0.991 4 F HN -0.206 nan 8.300 nan 0.000 0.474 8 N N 0.841 119.355 118.700 -0.310 0.000 2.571 8 N HA 0.327 5.065 4.740 -0.003 0.000 0.298 8 N C 0.618 175.973 175.510 -0.259 0.000 1.671 8 N CA 0.042 52.898 53.050 -0.324 0.000 0.900 8 N CB 1.125 39.275 38.487 -0.563 0.000 1.365 8 N HN 0.158 nan 8.380 nan 0.000 0.493 9 L N -0.457 120.638 121.223 -0.214 0.000 2.463 9 L HA 0.178 4.516 4.340 -0.003 0.000 0.219 9 L C 2.243 178.994 176.870 -0.199 0.000 1.088 9 L CA 0.361 55.071 54.840 -0.217 0.000 0.849 9 L CB 0.109 42.047 42.059 -0.203 0.000 1.012 9 L HN 0.179 nan 8.230 nan 0.000 0.468 10 E N 0.960 121.072 120.200 -0.148 0.000 2.038 10 E HA -0.329 4.020 4.350 -0.003 0.000 0.195 10 E C 2.133 178.667 176.600 -0.110 0.000 1.000 10 E CA 1.842 58.174 56.400 -0.114 0.000 0.803 10 E CB 0.035 29.689 29.700 -0.076 0.000 0.750 10 E HN 0.440 nan 8.360 nan 0.000 0.448 11 Q N -0.254 119.487 119.800 -0.098 0.000 2.030 11 Q HA -0.178 4.160 4.340 -0.003 0.000 0.204 11 Q C 2.059 178.004 176.000 -0.091 0.000 0.986 11 Q CA 2.397 58.158 55.803 -0.070 0.000 0.843 11 Q CB -0.150 28.559 28.738 -0.048 0.000 0.904 11 Q HN 0.223 nan 8.270 nan 0.000 0.420 12 T N 0.608 115.067 114.554 -0.158 0.000 2.788 12 T HA -0.118 4.230 4.350 -0.003 0.000 0.268 12 T C 1.739 176.173 174.700 -0.443 0.000 1.044 12 T CA 1.238 63.186 62.100 -0.255 0.000 1.139 12 T CB -0.360 68.303 68.868 -0.341 0.000 0.867 12 T HN 0.498 nan 8.240 nan 0.000 0.454 13 A N 1.385 123.971 122.820 -0.389 0.000 1.969 13 A HA -0.051 4.267 4.320 -0.003 0.000 0.218 13 A C 2.366 179.881 177.584 -0.115 0.000 1.169 13 A CA 1.198 53.035 52.037 -0.334 0.000 0.635 13 A CB -0.382 18.474 19.000 -0.240 0.000 0.810 13 A HN 0.389 nan 8.150 nan 0.000 0.445 14 R N -1.082 119.377 120.500 -0.069 0.000 2.073 14 R HA -0.027 4.311 4.340 -0.003 0.000 0.229 14 R C 2.520 178.857 176.300 0.062 0.000 1.120 14 R CA 1.325 57.428 56.100 0.005 0.000 0.967 14 R CB -0.253 30.046 30.300 -0.001 0.000 0.862 14 R HN 0.530 nan 8.270 nan 0.000 0.436 15 R N 0.026 120.572 120.500 0.077 0.000 2.070 15 R HA -0.182 4.156 4.340 -0.003 0.000 0.233 15 R C 1.784 178.249 176.300 0.276 0.000 1.137 15 R CA 1.812 58.008 56.100 0.160 0.000 0.945 15 R CB -0.219 30.192 30.300 0.186 0.000 0.845 15 R HN 0.201 nan 8.270 nan 0.000 0.430 16 W N 1.128 122.434 121.300 0.010 0.000 2.304 16 W HA -0.203 4.455 4.660 -0.003 0.000 0.315 16 W C 2.079 178.612 176.519 0.024 0.000 1.233 16 W CA 0.965 58.318 57.345 0.013 0.000 1.261 16 W CB -1.016 28.447 29.460 0.005 0.000 1.150 16 W HN 0.163 nan 8.180 nan 0.000 0.494 17 L N -0.375 121.003 121.223 0.259 0.000 2.043 17 L HA -0.263 4.075 4.340 -0.003 0.000 0.212 17 L C 2.398 179.349 176.870 0.136 0.000 1.075 17 L CA 2.123 57.063 54.840 0.166 0.000 0.752 17 L CB -0.983 41.144 42.059 0.115 0.000 0.891 17 L HN 0.001 nan 8.230 nan 0.000 0.432 18 E N 0.616 120.889 120.200 0.122 0.000 2.106 18 E HA -0.223 4.125 4.350 -0.003 0.000 0.192 18 E C 1.860 178.513 176.600 0.088 0.000 0.984 18 E CA 1.209 57.664 56.400 0.091 0.000 0.806 18 E CB 0.038 29.784 29.700 0.077 0.000 0.750 18 E HN 0.403 nan 8.360 nan 0.000 0.458 19 E N -0.723 119.538 120.200 0.102 0.000 2.478 19 E HA -0.040 4.309 4.350 -0.003 0.000 0.198 19 E C 1.057 177.693 176.600 0.060 0.000 1.046 19 E CA 0.171 56.609 56.400 0.064 0.000 0.870 19 E CB 0.261 29.982 29.700 0.035 0.000 0.818 19 E HN 0.072 nan 8.360 nan 0.000 0.527 20 R N -1.101 119.457 120.500 0.098 0.000 2.437 20 R HA 0.188 4.526 4.340 -0.003 0.000 0.257 20 R C 1.089 177.500 176.300 0.184 0.000 0.927 20 R CA 0.616 56.784 56.100 0.114 0.000 1.078 20 R CB 1.273 31.638 30.300 0.109 0.000 1.161 20 R HN 0.243 nan 8.270 nan 0.000 0.529 21 G N 0.393 109.286 108.800 0.154 0.000 2.201 21 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.212 21 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.212 21 G C 0.027 175.009 174.900 0.136 0.000 0.994 21 G CA -0.020 45.176 45.100 0.161 0.000 0.644 21 G HN 0.083 nan 8.290 nan 0.000 0.508 22 V N 1.956 121.951 119.914 0.134 0.000 2.432 22 V HA 0.635 4.753 4.120 -0.003 0.000 0.275 22 V C 0.540 176.682 176.094 0.080 0.000 1.043 22 V CA 0.122 62.488 62.300 0.110 0.000 0.925 22 V CB 1.467 33.357 31.823 0.112 0.000 0.985 22 V HN 0.242 nan 8.190 nan 0.000 0.466 23 T N 3.841 118.433 114.554 0.063 0.000 2.794 23 T HA 0.261 4.610 4.350 -0.003 0.000 0.280 23 T C 1.150 175.878 174.700 0.046 0.000 0.987 23 T CA -0.353 61.775 62.100 0.047 0.000 0.993 23 T CB 1.842 70.729 68.868 0.032 0.000 0.939 23 T HN 0.358 nan 8.240 nan 0.000 0.449 24 V N 2.864 122.802 119.914 0.041 0.000 2.439 24 V HA -0.216 3.902 4.120 -0.003 0.000 0.253 24 V C 2.467 178.583 176.094 0.036 0.000 1.074 24 V CA 2.334 64.657 62.300 0.038 0.000 1.076 24 V CB -0.393 31.449 31.823 0.030 0.000 0.664 24 V HN 0.918 nan 8.190 nan 0.000 0.461 25 E N 0.022 120.240 120.200 0.030 0.000 2.072 25 E HA -0.203 4.145 4.350 -0.003 0.000 0.191 25 E C 2.207 178.825 176.600 0.030 0.000 0.985 25 E CA 1.340 57.755 56.400 0.025 0.000 0.801 25 E CB -0.131 29.576 29.700 0.013 0.000 0.750 25 E HN 0.546 nan 8.360 nan 0.000 0.452 26 K N -0.023 120.397 120.400 0.034 0.000 2.288 26 K HA -0.016 4.303 4.320 -0.003 0.000 0.201 26 K C 2.008 178.636 176.600 0.047 0.000 1.048 26 K CA 0.941 57.250 56.287 0.038 0.000 0.956 26 K CB 0.030 32.554 32.500 0.039 0.000 0.746 26 K HN 0.276 nan 8.250 nan 0.000 0.461 27 I N 0.698 121.299 120.570 0.052 0.000 2.233 27 I HA -0.189 3.980 4.170 -0.003 0.000 0.243 27 I C 2.428 178.585 176.117 0.067 0.000 1.093 27 I CA 0.870 62.204 61.300 0.058 0.000 1.380 27 I CB -0.407 37.629 38.000 0.060 0.000 1.067 27 I HN 0.077 nan 8.210 nan 0.000 0.413 28 A N 0.529 123.388 122.820 0.064 0.000 2.019 28 A HA -0.204 4.115 4.320 -0.003 0.000 0.219 28 A C 2.139 179.789 177.584 0.109 0.000 1.164 28 A CA 1.474 53.558 52.037 0.079 0.000 0.644 28 A CB -0.563 18.472 19.000 0.058 0.000 0.805 28 A HN 0.462 nan 8.150 nan 0.000 0.449 29 E N -0.236 120.016 120.200 0.087 0.000 2.150 29 E HA -0.116 4.232 4.350 -0.003 0.000 0.193 29 E C 1.779 178.476 176.600 0.162 0.000 0.985 29 E CA 0.954 57.417 56.400 0.106 0.000 0.814 29 E CB -0.237 29.500 29.700 0.062 0.000 0.752 29 E HN 0.663 nan 8.360 nan 0.000 0.466 30 L N 0.455 121.744 121.223 0.111 0.000 2.156 30 L HA -0.129 4.209 4.340 -0.003 0.000 0.208 30 L C 2.363 179.343 176.870 0.184 0.000 1.095 30 L CA 0.491 55.384 54.840 0.088 0.000 0.770 30 L CB -0.235 41.836 42.059 0.019 0.000 0.914 30 L HN 0.043 nan 8.230 nan 0.000 0.439 31 V N -1.260 118.758 119.914 0.174 0.000 2.427 31 V HA -0.306 3.813 4.120 -0.003 0.000 0.248 31 V C 2.192 178.422 176.094 0.226 0.000 1.051 31 V CA 1.588 63.992 62.300 0.173 0.000 1.048 31 V CB -0.700 31.197 31.823 0.123 0.000 0.666 31 V HN 0.344 nan 8.190 nan 0.000 0.456 32 Y N -0.158 120.223 120.300 0.136 0.000 2.242 32 Y HA -0.279 4.269 4.550 -0.003 0.000 0.291 32 Y C 2.477 178.491 175.900 0.189 0.000 1.137 32 Y CA 1.785 59.968 58.100 0.137 0.000 1.181 32 Y CB -0.416 38.110 38.460 0.110 0.000 0.989 32 Y HN 0.361 nan 8.280 nan 0.000 0.527 33 Y N -0.007 120.420 120.300 0.213 0.000 2.207 33 Y HA -0.259 4.289 4.550 -0.003 0.000 0.287 33 Y C 1.718 177.693 175.900 0.125 0.000 1.156 33 Y CA 1.921 60.115 58.100 0.156 0.000 1.182 33 Y CB -0.457 38.089 38.460 0.144 0.000 0.979 33 Y HN 0.136 nan 8.280 nan 0.000 0.521 34 L N -0.729 120.727 121.223 0.387 0.000 2.168 34 L HA -0.069 4.270 4.340 -0.003 0.000 0.203 34 L C 2.182 179.122 176.870 0.116 0.000 1.078 34 L CA 0.761 55.763 54.840 0.269 0.000 0.780 34 L CB -0.405 41.810 42.059 0.261 0.000 0.939 34 L HN 0.096 nan 8.230 nan 0.000 0.451 35 Q N -0.880 118.969 119.800 0.083 0.000 2.356 35 Q HA 0.041 4.379 4.340 -0.003 0.000 0.205 35 Q C 2.138 178.156 176.000 0.030 0.000 0.901 35 Q CA 0.256 56.108 55.803 0.082 0.000 0.938 35 Q CB 0.664 29.458 28.738 0.092 0.000 1.081 35 Q HN 0.298 nan 8.270 nan 0.000 0.517 36 S N 1.499 117.093 115.700 -0.176 0.000 2.363 36 S HA -0.196 4.272 4.470 -0.003 0.000 0.218 36 S C 1.680 176.181 174.600 -0.166 0.000 1.035 36 S CA 1.505 59.464 58.200 -0.402 0.000 1.043 36 S CB 0.123 63.014 63.200 -0.515 0.000 0.986 36 S HN 0.316 nan 8.310 nan 0.000 0.423 37 K N -0.271 120.065 120.400 -0.106 0.000 2.071 37 K HA -0.217 4.102 4.320 -0.003 0.000 0.217 37 K C 1.799 178.229 176.600 -0.283 0.000 1.054 37 K CA 2.366 58.539 56.287 -0.189 0.000 0.937 37 K CB -0.531 31.829 32.500 -0.234 0.000 0.719 37 K HN 0.518 nan 8.250 nan 0.000 0.454 38 Y N -0.718 119.439 120.300 -0.239 0.000 2.578 38 Y HA -0.001 4.547 4.550 -0.003 0.000 0.297 38 Y C 0.371 175.840 175.900 -0.717 0.000 1.176 38 Y CA 0.544 58.398 58.100 -0.411 0.000 1.315 38 Y CB 0.122 38.337 38.460 -0.409 0.000 1.031 38 Y HN 0.108 nan 8.280 nan 0.000 0.524 39 H N -0.255 118.816 119.070 0.000 0.000 3.021 39 H HA 0.155 4.709 4.556 -0.003 0.000 0.293 39 H C -2.053 173.223 175.328 -0.086 0.000 1.244 39 H CA -1.783 54.242 56.048 -0.038 0.000 1.596 39 H CB 1.672 31.414 29.762 -0.034 0.000 1.720 39 H HN 0.028 nan 8.280 nan 0.000 0.537 40 P HA -0.153 nan 4.420 nan 0.000 0.214 40 P C 1.096 178.437 177.300 0.068 0.000 1.162 40 P CA 1.243 64.352 63.100 0.014 0.000 0.879 40 P CB 0.420 32.122 31.700 0.003 0.000 0.786 41 D N 0.082 120.531 120.400 0.082 0.000 2.311 41 D HA -0.132 4.506 4.640 -0.003 0.000 0.212 41 D C 1.076 177.440 176.300 0.107 0.000 0.972 41 D CA 0.095 54.147 54.000 0.087 0.000 0.887 41 D CB -1.134 39.709 40.800 0.072 0.000 0.915 41 D HN 0.129 nan 8.370 nan 0.000 0.497 42 L N 1.826 123.116 121.223 0.112 0.000 2.615 42 L HA 0.023 4.362 4.340 -0.003 0.000 0.284 42 L C 0.560 177.603 176.870 0.289 0.000 1.237 42 L CA 0.554 55.465 54.840 0.118 0.000 0.905 42 L CB 0.399 42.464 42.059 0.009 0.000 1.149 42 L HN 0.129 nan 8.230 nan 0.000 0.499 46 E N 0.891 121.113 120.200 0.037 0.000 2.058 46 E HA -0.166 4.183 4.350 -0.003 0.000 0.194 46 E C 1.483 178.096 176.600 0.023 0.000 0.997 46 E CA 2.192 58.607 56.400 0.024 0.000 0.801 46 E CB -0.250 29.468 29.700 0.031 0.000 0.746 46 E HN 0.403 nan 8.360 nan 0.000 0.450 47 C N 0.063 119.398 119.300 0.059 0.000 2.462 47 C HA -0.052 4.407 4.460 -0.003 0.000 0.278 47 C C 2.574 177.585 174.990 0.035 0.000 1.253 47 C CA 0.595 59.649 59.018 0.060 0.000 1.713 47 C CB -1.119 26.694 27.740 0.123 0.000 2.049 47 C HN 0.470 nan 8.230 nan 0.000 0.477 48 I N 0.951 121.543 120.570 0.036 0.000 2.143 48 I HA -0.287 3.882 4.170 -0.003 0.000 0.245 48 I C 2.778 178.904 176.117 0.014 0.000 1.068 48 I CA 1.661 62.976 61.300 0.025 0.000 1.326 48 I CB -0.853 37.158 38.000 0.019 0.000 1.028 48 I HN 0.401 nan 8.210 nan 0.000 0.412 49 E N 1.333 121.538 120.200 0.008 0.000 2.048 49 E HA -0.240 4.109 4.350 -0.003 0.000 0.202 49 E C 1.913 178.508 176.600 -0.009 0.000 1.021 49 E CA 1.557 57.957 56.400 0.000 0.000 0.825 49 E CB -0.426 29.272 29.700 -0.005 0.000 0.756 49 E HN 0.487 nan 8.360 nan 0.000 0.454 50 N N 0.134 118.820 118.700 -0.024 0.000 2.043 50 N HA -0.153 4.585 4.740 -0.003 0.000 0.193 50 N C 2.111 177.599 175.510 -0.036 0.000 1.037 50 N CA 1.654 54.669 53.050 -0.059 0.000 0.851 50 N CB -0.448 37.990 38.487 -0.081 0.000 1.027 50 N HN 0.029 nan 8.380 nan 0.000 0.422 51 V N 2.502 122.413 119.914 -0.005 0.000 2.324 51 V HA -0.240 3.879 4.120 -0.003 0.000 0.250 51 V C 1.989 178.098 176.094 0.024 0.000 1.060 51 V CA 1.502 63.813 62.300 0.018 0.000 1.042 51 V CB -0.598 31.244 31.823 0.032 0.000 0.650 51 V HN 0.328 nan 8.190 nan 0.000 0.450 52 N N -0.073 118.638 118.700 0.018 0.000 2.166 52 N HA -0.163 4.576 4.740 -0.003 0.000 0.186 52 N C 2.004 177.531 175.510 0.028 0.000 1.019 52 N CA 1.201 54.264 53.050 0.020 0.000 0.856 52 N CB -0.376 38.119 38.487 0.014 0.000 0.993 52 N HN 0.327 nan 8.380 nan 0.000 0.426 53 R N 1.050 121.566 120.500 0.027 0.000 2.083 53 R HA -0.000 4.338 4.340 -0.003 0.000 0.237 53 R C 2.150 178.520 176.300 0.116 0.000 1.137 53 R CA 0.784 56.916 56.100 0.055 0.000 0.951 53 R CB -0.859 29.456 30.300 0.026 0.000 0.851 53 R HN 0.002 nan 8.270 nan 0.000 0.434 54 V N 0.431 120.419 119.914 0.123 0.000 2.343 54 V HA -0.215 3.904 4.120 -0.003 0.000 0.247 54 V C 2.185 178.343 176.094 0.107 0.000 1.051 54 V CA 1.890 64.310 62.300 0.201 0.000 1.036 54 V CB -0.383 31.540 31.823 0.166 0.000 0.654 54 V HN 0.301 nan 8.190 nan 0.000 0.451 55 I N 0.994 121.602 120.570 0.063 0.000 2.493 55 I HA -0.183 3.986 4.170 -0.003 0.000 0.254 55 I C 2.422 178.545 176.117 0.009 0.000 1.160 55 I CA 1.538 62.856 61.300 0.029 0.000 1.445 55 I CB -0.334 37.678 38.000 0.020 0.000 1.086 55 I HN 0.460 nan 8.210 nan 0.000 0.433 56 S N -0.133 115.579 115.700 0.020 0.000 2.547 56 S HA -0.052 4.416 4.470 -0.003 0.000 0.235 56 S C 0.809 175.403 174.600 -0.009 0.000 0.980 56 S CA 0.284 58.485 58.200 0.002 0.000 0.941 56 S CB -0.354 62.855 63.200 0.014 0.000 0.763 56 S HN 0.177 nan 8.310 nan 0.000 0.532 57 K N 1.590 121.989 120.400 -0.001 0.000 2.258 57 K HA 0.403 4.721 4.320 -0.003 0.000 0.284 57 K C 0.993 177.568 176.600 -0.043 0.000 1.051 57 K CA -0.438 55.836 56.287 -0.023 0.000 0.923 57 K CB 0.727 33.215 32.500 -0.020 0.000 1.046 57 K HN 0.118 nan 8.250 nan 0.000 0.474 58 R N 1.589 122.055 120.500 -0.056 0.000 2.096 58 R HA -0.247 4.092 4.340 -0.003 0.000 0.240 58 R C 1.663 177.925 176.300 -0.063 0.000 1.139 58 R CA 1.948 58.007 56.100 -0.068 0.000 0.952 58 R CB -0.106 30.154 30.300 -0.067 0.000 0.854 58 R HN 0.727 nan 8.270 nan 0.000 0.436 59 E N 0.564 120.729 120.200 -0.057 0.000 2.147 59 E HA -0.203 4.146 4.350 -0.003 0.000 0.199 59 E C 1.702 178.276 176.600 -0.042 0.000 1.005 59 E CA 1.687 58.056 56.400 -0.051 0.000 0.810 59 E CB 0.085 29.751 29.700 -0.056 0.000 0.736 59 E HN 0.142 nan 8.360 nan 0.000 0.460 60 V N 0.162 120.055 119.914 -0.035 0.000 2.591 60 V HA -0.172 3.946 4.120 -0.003 0.000 0.249 60 V C 2.251 178.323 176.094 -0.037 0.000 1.053 60 V CA 1.762 64.051 62.300 -0.018 0.000 1.068 60 V CB -0.467 31.360 31.823 0.007 0.000 0.689 60 V HN 0.253 nan 8.190 nan 0.000 0.462 61 Q N 0.257 120.019 119.800 -0.062 0.000 2.016 61 Q HA -0.166 4.172 4.340 -0.003 0.000 0.200 61 Q C 2.298 178.231 176.000 -0.112 0.000 0.978 61 Q CA 1.780 57.521 55.803 -0.104 0.000 0.833 61 Q CB -0.277 28.384 28.738 -0.127 0.000 0.895 61 Q HN 0.542 nan 8.270 nan 0.000 0.427 62 N N 0.197 118.841 118.700 -0.094 0.000 2.132 62 N HA -0.223 4.516 4.740 -0.003 0.000 0.191 62 N C 1.384 176.855 175.510 -0.065 0.000 1.015 62 N CA 1.535 54.535 53.050 -0.083 0.000 0.864 62 N CB -0.367 38.082 38.487 -0.063 0.000 1.006 62 N HN 0.322 nan 8.380 nan 0.000 0.430 63 A N 0.880 123.673 122.820 -0.046 0.000 1.843 63 A HA 0.034 4.353 4.320 -0.003 0.000 0.213 63 A C 2.321 179.895 177.584 -0.017 0.000 1.202 63 A CA 0.705 52.730 52.037 -0.021 0.000 0.607 63 A CB -0.605 18.394 19.000 -0.002 0.000 0.847 63 A HN 0.192 nan 8.150 nan 0.000 0.445 64 I N 0.102 120.660 120.570 -0.020 0.000 2.194 64 I HA -0.295 3.874 4.170 -0.003 0.000 0.246 64 I C 2.419 178.533 176.117 -0.006 0.000 1.093 64 I CA 1.160 62.461 61.300 0.001 0.000 1.355 64 I CB -0.475 37.514 38.000 -0.019 0.000 1.046 64 I HN 0.314 nan 8.210 nan 0.000 0.413 65 L N 0.041 121.199 121.223 -0.108 0.000 1.973 65 L HA -0.194 4.145 4.340 -0.003 0.000 0.208 65 L C 2.727 179.638 176.870 0.067 0.000 1.073 65 L CA 1.912 56.664 54.840 -0.146 0.000 0.746 65 L CB -1.219 40.642 42.059 -0.330 0.000 0.891 65 L HN 0.238 nan 8.230 nan 0.000 0.433 66 T N -0.051 114.488 114.554 -0.024 0.000 2.699 66 T HA -0.193 4.156 4.350 -0.003 0.000 0.268 66 T C 1.770 176.349 174.700 -0.202 0.000 1.036 66 T CA 1.443 63.500 62.100 -0.071 0.000 1.147 66 T CB -0.759 68.053 68.868 -0.093 0.000 0.862 66 T HN 0.596 nan 8.240 nan 0.000 0.446 67 G N 1.642 110.330 108.800 -0.187 0.000 2.511 67 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.216 67 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.216 67 G C 1.421 176.210 174.900 -0.185 0.000 1.218 67 G CA 0.699 45.613 45.100 -0.310 0.000 0.788 67 G HN 0.542 nan 8.290 nan 0.000 0.560 68 I N 0.911 121.519 120.570 0.063 0.000 3.083 68 I HA -0.105 4.064 4.170 -0.003 0.000 0.273 68 I C 2.637 178.778 176.117 0.039 0.000 1.297 68 I CA 0.828 62.201 61.300 0.121 0.000 1.452 68 I CB -0.087 38.086 38.000 0.289 0.000 1.078 68 I HN 0.237 nan 8.210 nan 0.000 0.484 69 Q N 1.752 121.584 119.800 0.053 0.000 1.994 69 Q HA -0.108 4.231 4.340 -0.003 0.000 0.198 69 Q C 2.157 178.108 176.000 -0.081 0.000 0.976 69 Q CA 1.719 57.519 55.803 -0.006 0.000 0.828 69 Q CB -0.282 28.500 28.738 0.074 0.000 0.894 69 Q HN 0.457 nan 8.270 nan 0.000 0.432 70 L N 0.579 121.708 121.223 -0.156 0.000 2.046 70 L HA -0.179 4.160 4.340 -0.003 0.000 0.208 70 L C 2.176 179.047 176.870 0.001 0.000 1.077 70 L CA 1.347 56.120 54.840 -0.113 0.000 0.747 70 L CB -0.675 41.225 42.059 -0.264 0.000 0.896 70 L HN 0.271 nan 8.230 nan 0.000 0.432 71 D N 0.404 120.818 120.400 0.023 0.000 2.172 71 D HA -0.199 4.439 4.640 -0.003 0.000 0.196 71 D C 2.195 178.515 176.300 0.032 0.000 0.999 71 D CA 1.384 55.455 54.000 0.118 0.000 0.856 71 D CB 0.097 40.975 40.800 0.131 0.000 0.934 71 D HN 0.337 nan 8.370 nan 0.000 0.453 72 K N -0.217 120.167 120.400 -0.027 0.000 2.021 72 K HA -0.043 4.275 4.320 -0.003 0.000 0.205 72 K C 2.345 178.918 176.600 -0.045 0.000 1.047 72 K CA 0.321 56.571 56.287 -0.060 0.000 0.943 72 K CB -0.147 32.273 32.500 -0.133 0.000 0.725 72 K HN 0.013 nan 8.250 nan 0.000 0.439 73 L N 0.937 122.135 121.223 -0.042 0.000 2.081 73 L HA -0.227 4.111 4.340 -0.003 0.000 0.212 73 L C 2.338 179.199 176.870 -0.014 0.000 1.080 73 L CA 1.693 56.515 54.840 -0.029 0.000 0.754 73 L CB -0.511 41.535 42.059 -0.022 0.000 0.893 73 L HN 0.206 nan 8.230 nan 0.000 0.433 74 A N -1.261 121.561 122.820 0.002 0.000 2.066 74 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 74 A C 2.320 179.901 177.584 -0.004 0.000 1.157 74 A CA 1.399 53.439 52.037 0.005 0.000 0.670 74 A CB -0.386 18.632 19.000 0.031 0.000 0.804 74 A HN 0.502 nan 8.150 nan 0.000 0.453 75 E N -0.245 119.951 120.200 -0.007 0.000 2.250 75 E HA -0.093 4.256 4.350 -0.003 0.000 0.192 75 E C 0.082 176.671 176.600 -0.019 0.000 0.986 75 E CA 0.733 57.125 56.400 -0.013 0.000 0.849 75 E CB 0.124 29.815 29.700 -0.015 0.000 0.797 75 E HN 0.467 nan 8.360 nan 0.000 0.482 76 D N -0.150 120.236 120.400 -0.024 0.000 2.427 76 D HA 0.109 4.747 4.640 -0.003 0.000 0.224 76 D C 0.747 177.034 176.300 -0.020 0.000 1.157 76 D CA 0.532 54.517 54.000 -0.025 0.000 0.828 76 D CB 0.512 41.292 40.800 -0.033 0.000 0.974 76 D HN 0.317 nan 8.370 nan 0.000 0.498 77 G N 1.955 110.744 108.800 -0.018 0.000 2.352 77 G HA2 -0.391 3.568 3.960 -0.003 0.000 0.295 77 G HA3 -0.391 3.568 3.960 -0.003 0.000 0.295 77 G C 1.325 176.216 174.900 -0.015 0.000 0.991 77 G CA 0.243 45.334 45.100 -0.016 0.000 0.796 77 G HN 0.281 nan 8.290 nan 0.000 0.511 78 R N -1.040 119.450 120.500 -0.017 0.000 2.276 78 R HA 0.159 4.497 4.340 -0.003 0.000 0.203 78 R C 1.397 177.691 176.300 -0.011 0.000 1.017 78 R CA 0.189 56.280 56.100 -0.015 0.000 1.010 78 R CB -0.120 30.169 30.300 -0.019 0.000 0.900 78 R HN 0.495 nan 8.270 nan 0.000 0.469 79 L N 1.817 123.034 121.223 -0.011 0.000 2.397 79 L HA 0.065 4.403 4.340 -0.003 0.000 0.271 79 L C 0.347 177.212 176.870 -0.009 0.000 1.148 79 L CA -0.263 54.572 54.840 -0.007 0.000 0.825 79 L CB 0.507 42.563 42.059 -0.006 0.000 1.117 79 L HN -0.096 nan 8.230 nan 0.000 0.456 80 D N 2.014 122.411 120.400 -0.005 0.000 2.368 80 D HA 0.093 4.731 4.640 -0.003 0.000 0.240 80 D C 0.056 176.350 176.300 -0.010 0.000 1.169 80 D CA -0.011 53.986 54.000 -0.005 0.000 0.906 80 D CB 0.928 41.728 40.800 0.000 0.000 1.187 80 D HN 0.360 nan 8.370 nan 0.000 0.435 81 E N 0.906 121.100 120.200 -0.011 0.000 2.248 81 E HA 0.210 4.558 4.350 -0.003 0.000 0.272 81 E C -1.341 175.253 176.600 -0.010 0.000 1.008 81 E CA -1.386 55.005 56.400 -0.015 0.000 0.856 81 E CB 1.143 30.834 29.700 -0.015 0.000 1.120 81 E HN 0.291 nan 8.360 nan 0.000 0.397 82 P HA 0.105 nan 4.420 nan 0.000 0.245 82 P C 1.241 178.512 177.300 -0.049 0.000 1.212 82 P CA 0.191 63.275 63.100 -0.026 0.000 0.774 82 P CB 0.465 32.154 31.700 -0.020 0.000 0.999 83 L N -0.112 121.085 121.223 -0.043 0.000 2.017 83 L HA -0.240 4.098 4.340 -0.003 0.000 0.208 83 L C 2.873 179.685 176.870 -0.095 0.000 1.073 83 L CA 1.728 56.524 54.840 -0.074 0.000 0.745 83 L CB -0.524 41.521 42.059 -0.024 0.000 0.894 83 L HN 0.067 nan 8.230 nan 0.000 0.432 84 Q N 0.503 120.270 119.800 -0.054 0.000 1.978 84 Q HA -0.284 4.054 4.340 -0.003 0.000 0.211 84 Q C 2.177 178.138 176.000 -0.065 0.000 1.013 84 Q CA 3.329 59.103 55.803 -0.047 0.000 0.869 84 Q CB -0.610 28.110 28.738 -0.030 0.000 0.953 84 Q HN 0.586 nan 8.270 nan 0.000 0.415 85 S N -0.145 115.517 115.700 -0.062 0.000 2.359 85 S HA -0.173 4.295 4.470 -0.003 0.000 0.224 85 S C 2.115 176.658 174.600 -0.096 0.000 1.035 85 S CA 1.455 59.616 58.200 -0.064 0.000 1.018 85 S CB -0.911 62.260 63.200 -0.048 0.000 0.876 85 S HN 0.489 nan 8.310 nan 0.000 0.448 86 I N 1.812 122.302 120.570 -0.132 0.000 2.118 86 I HA -0.201 3.967 4.170 -0.003 0.000 0.241 86 I C 2.528 178.474 176.117 -0.284 0.000 1.070 86 I CA 1.738 62.919 61.300 -0.199 0.000 1.327 86 I CB -0.517 37.325 38.000 -0.262 0.000 1.034 86 I HN 0.288 nan 8.210 nan 0.000 0.405 87 I N 0.105 120.471 120.570 -0.340 0.000 2.252 87 I HA -0.268 3.900 4.170 -0.003 0.000 0.245 87 I C 2.792 178.834 176.117 -0.125 0.000 1.102 87 I CA 1.197 62.318 61.300 -0.299 0.000 1.385 87 I CB -0.424 37.478 38.000 -0.164 0.000 1.064 87 I HN 0.190 nan 8.210 nan 0.000 0.414 88 R N 0.841 121.289 120.500 -0.086 0.000 2.096 88 R HA -0.128 4.210 4.340 -0.003 0.000 0.235 88 R C 2.456 178.724 176.300 -0.053 0.000 1.127 88 R CA 1.196 57.267 56.100 -0.049 0.000 0.968 88 R CB 0.019 30.296 30.300 -0.039 0.000 0.861 88 R HN 0.162 nan 8.270 nan 0.000 0.440 89 R N 0.512 120.971 120.500 -0.068 0.000 2.115 89 R HA -0.083 4.256 4.340 -0.003 0.000 0.226 89 R C 0.125 176.392 176.300 -0.055 0.000 1.100 89 R CA 1.068 57.135 56.100 -0.055 0.000 0.980 89 R CB -0.873 29.395 30.300 -0.054 0.000 0.875 89 R HN 0.325 nan 8.270 nan 0.000 0.445 90 D N 1.348 121.704 120.400 -0.073 0.000 2.848 90 D HA -0.136 4.503 4.640 -0.003 0.000 0.245 90 D C -1.093 175.188 176.300 -0.032 0.000 1.122 90 D CA 0.709 54.675 54.000 -0.056 0.000 0.769 90 D CB -0.677 40.094 40.800 -0.049 0.000 1.025 90 D HN 0.500 nan 8.370 nan 0.000 0.423 91 E N -0.597 119.590 120.200 -0.022 0.000 2.266 91 E HA 0.592 4.940 4.350 -0.003 0.000 0.277 91 E C 1.710 178.326 176.600 0.027 0.000 1.018 91 E CA -0.408 55.991 56.400 -0.001 0.000 0.840 91 E CB 1.033 30.729 29.700 -0.006 0.000 1.082 91 E HN 0.109 nan 8.360 nan 0.000 0.395 92 G N 2.317 111.123 108.800 0.010 0.000 2.527 92 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.219 92 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.219 92 G C 0.944 175.854 174.900 0.017 0.000 1.117 92 G CA 0.474 45.578 45.100 0.007 0.000 0.759 92 G HN 0.543 nan 8.290 nan 0.000 0.556 93 L N -1.219 120.026 121.223 0.037 0.000 2.509 93 L HA 0.250 4.588 4.340 -0.003 0.000 0.222 93 L C 0.625 177.543 176.870 0.080 0.000 1.123 93 L CA -0.402 54.463 54.840 0.042 0.000 0.856 93 L CB 0.077 42.159 42.059 0.039 0.000 0.985 93 L HN 0.181 nan 8.230 nan 0.000 0.456 94 Y N 0.331 120.600 120.300 -0.052 0.000 2.365 94 Y HA 0.343 4.892 4.550 -0.002 0.000 0.340 94 Y C 1.078 176.930 175.900 -0.081 0.000 1.016 94 Y CA -0.795 57.266 58.100 -0.066 0.000 1.196 94 Y CB 1.475 39.881 38.460 -0.091 0.000 1.167 94 Y HN -0.092 nan 8.280 nan 0.000 0.509 95 G N 3.334 111.873 108.800 -0.436 0.000 2.784 95 G HA2 -0.045 3.913 3.960 -0.003 0.000 0.208 95 G HA3 -0.045 3.913 3.960 -0.003 0.000 0.208 95 G C 1.226 175.850 174.900 -0.460 0.000 1.120 95 G CA 0.491 45.380 45.100 -0.352 0.000 0.774 95 G HN 0.601 nan 8.290 nan 0.000 0.528 96 V N 3.145 122.615 119.914 -0.740 0.000 2.428 96 V HA -0.256 3.862 4.120 -0.003 0.000 0.255 96 V C 2.620 178.550 176.094 -0.273 0.000 1.080 96 V CA 2.264 64.284 62.300 -0.466 0.000 1.083 96 V CB -0.435 31.115 31.823 -0.454 0.000 0.665 96 V HN 0.674 nan 8.190 nan 0.000 0.461 97 D N -0.463 119.637 120.400 -0.500 0.000 2.348 97 D HA -0.170 4.468 4.640 -0.003 0.000 0.216 97 D C 1.653 177.880 176.300 -0.121 0.000 0.970 97 D CA 0.993 54.740 54.000 -0.422 0.000 0.889 97 D CB -0.087 40.322 40.800 -0.651 0.000 0.912 97 D HN 0.521 nan 8.370 nan 0.000 0.524 98 E N -0.146 119.977 120.200 -0.127 0.000 2.413 98 E HA 0.163 4.512 4.350 -0.003 0.000 0.203 98 E C 2.335 178.885 176.600 -0.083 0.000 0.957 98 E CA -0.139 56.236 56.400 -0.043 0.000 0.950 98 E CB 0.512 30.193 29.700 -0.031 0.000 0.957 98 E HN 0.378 nan 8.360 nan 0.000 0.497 99 I N 1.071 121.583 120.570 -0.097 0.000 2.353 99 I HA -0.192 3.977 4.170 -0.003 0.000 0.248 99 I C 2.436 178.522 176.117 -0.051 0.000 1.119 99 I CA 0.773 62.021 61.300 -0.085 0.000 1.417 99 I CB -0.059 37.892 38.000 -0.082 0.000 1.078 99 I HN 0.043 nan 8.210 nan 0.000 0.421 100 L N 0.541 121.768 121.223 0.007 0.000 2.027 100 L HA -0.163 4.176 4.340 -0.003 0.000 0.206 100 L C 2.851 179.716 176.870 -0.009 0.000 1.074 100 L CA 1.332 56.198 54.840 0.042 0.000 0.745 100 L CB -0.522 41.635 42.059 0.163 0.000 0.898 100 L HN 0.225 nan 8.230 nan 0.000 0.433 101 A N -0.334 122.463 122.820 -0.037 0.000 1.978 101 A HA -0.247 4.072 4.320 -0.003 0.000 0.220 101 A C 2.154 179.559 177.584 -0.299 0.000 1.170 101 A CA 1.572 53.520 52.037 -0.148 0.000 0.636 101 A CB -0.602 18.293 19.000 -0.174 0.000 0.810 101 A HN 0.353 nan 8.150 nan 0.000 0.448 102 L N 0.678 121.735 121.223 -0.277 0.000 2.056 102 L HA -0.132 4.206 4.340 -0.003 0.000 0.207 102 L C 2.826 179.647 176.870 -0.080 0.000 1.078 102 L CA 2.475 57.173 54.840 -0.238 0.000 0.749 102 L CB -0.500 41.425 42.059 -0.222 0.000 0.901 102 L HN 0.518 nan 8.230 nan 0.000 0.433 103 S N -1.147 114.517 115.700 -0.060 0.000 2.419 103 S HA -0.175 4.294 4.470 -0.003 0.000 0.233 103 S C 1.983 176.574 174.600 -0.014 0.000 1.016 103 S CA 1.482 59.669 58.200 -0.023 0.000 0.974 103 S CB -0.839 62.347 63.200 -0.023 0.000 0.786 103 S HN 0.504 nan 8.310 nan 0.000 0.492 104 I N 1.166 121.723 120.570 -0.022 0.000 2.235 104 I HA -0.082 4.086 4.170 -0.003 0.000 0.241 104 I C 2.390 178.532 176.117 0.042 0.000 1.085 104 I CA 0.820 62.125 61.300 0.008 0.000 1.378 104 I CB -0.445 37.564 38.000 0.014 0.000 1.076 104 I HN 0.191 nan 8.210 nan 0.000 0.415 105 V N 1.120 121.048 119.914 0.023 0.000 2.332 105 V HA -0.296 3.823 4.120 -0.003 0.000 0.248 105 V C 2.150 178.332 176.094 0.147 0.000 1.055 105 V CA 1.882 64.246 62.300 0.107 0.000 1.038 105 V CB -1.004 30.887 31.823 0.114 0.000 0.651 105 V HN 0.456 nan 8.190 nan 0.000 0.450 106 N N 0.182 118.969 118.700 0.145 0.000 2.223 106 N HA -0.121 4.618 4.740 -0.003 0.000 0.185 106 N C 1.799 177.300 175.510 -0.015 0.000 1.016 106 N CA 1.111 54.222 53.050 0.102 0.000 0.863 106 N CB -0.454 38.098 38.487 0.109 0.000 0.983 106 N HN 0.352 nan 8.380 nan 0.000 0.429 107 V N -0.082 119.804 119.914 -0.046 0.000 2.428 107 V HA -0.251 3.868 4.120 -0.003 0.000 0.255 107 V C 0.998 176.830 176.094 -0.438 0.000 1.080 107 V CA 1.640 63.816 62.300 -0.207 0.000 1.083 107 V CB -0.481 31.248 31.823 -0.156 0.000 0.665 107 V HN 0.395 nan 8.190 nan 0.000 0.461 108 Y N -1.105 119.187 120.300 -0.013 0.000 2.557 108 Y HA 0.522 5.070 4.550 -0.003 0.000 0.247 108 Y C 0.967 176.860 175.900 -0.012 0.000 1.164 108 Y CA 0.436 58.526 58.100 -0.017 0.000 1.218 108 Y CB 1.015 39.499 38.460 0.040 0.000 1.210 108 Y HN 0.324 nan 8.280 nan 0.000 0.529 109 G N -0.151 108.652 108.800 0.004 0.000 2.541 109 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.686 109 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.686 109 G C 0.652 175.338 174.900 -0.357 0.000 1.286 109 G CA -0.295 44.754 45.100 -0.084 0.000 0.894 109 G HN 0.267 nan 8.290 nan 0.000 0.575 110 S N -0.651 114.737 115.700 -0.521 0.000 2.399 110 S HA -0.086 4.383 4.470 -0.003 0.000 0.231 110 S C 2.361 176.480 174.600 -0.803 0.000 1.022 110 S CA 1.999 59.519 58.200 -1.134 0.000 0.983 110 S CB -0.184 62.688 63.200 -0.545 0.000 0.803 110 S HN 0.922 nan 8.310 nan 0.000 0.480 111 I N 3.247 123.616 120.570 -0.335 0.000 2.194 111 I HA -0.087 4.081 4.170 -0.003 0.000 0.246 111 I C 2.589 178.629 176.117 -0.128 0.000 1.093 111 I CA 1.171 62.360 61.300 -0.185 0.000 1.355 111 I CB -1.232 36.682 38.000 -0.142 0.000 1.046 111 I HN 0.494 nan 8.210 nan 0.000 0.413 112 G N -1.117 107.620 108.800 -0.105 0.000 2.776 112 G HA2 -0.149 3.810 3.960 -0.003 0.000 0.209 112 G HA3 -0.149 3.810 3.960 -0.003 0.000 0.209 112 G C 1.361 176.403 174.900 0.236 0.000 1.145 112 G CA -0.096 45.038 45.100 0.057 0.000 0.791 112 G HN 0.176 nan 8.290 nan 0.000 0.530 113 F N 1.357 121.369 119.950 0.103 0.000 2.069 113 F HA -0.099 4.427 4.527 -0.002 0.000 0.298 113 F C 2.949 178.853 175.800 0.173 0.000 1.113 113 F CA 1.300 59.381 58.000 0.135 0.000 1.214 113 F CB -1.310 37.744 39.000 0.090 0.000 0.978 113 F HN 0.213 nan 8.300 nan 0.000 0.474 114 T N -0.030 114.715 114.554 0.320 0.000 2.652 114 T HA -0.221 4.127 4.350 -0.003 0.000 0.267 114 T C 1.981 176.808 174.700 0.212 0.000 1.039 114 T CA 2.018 64.241 62.100 0.206 0.000 1.153 114 T CB -0.353 68.577 68.868 0.103 0.000 0.863 114 T HN 0.091 nan 8.240 nan 0.000 0.428 115 N N -0.067 118.749 118.700 0.193 0.000 2.205 115 N HA -0.077 4.662 4.740 -0.003 0.000 0.186 115 N C 1.450 177.124 175.510 0.272 0.000 1.015 115 N CA 1.350 54.540 53.050 0.234 0.000 0.862 115 N CB -0.630 37.960 38.487 0.172 0.000 0.986 115 N HN 0.711 nan 8.380 nan 0.000 0.429 116 Y N 0.789 121.199 120.300 0.183 0.000 2.070 116 Y HA -0.139 4.409 4.550 -0.003 0.000 0.279 116 Y C 2.389 178.359 175.900 0.117 0.000 1.134 116 Y CA 2.123 60.310 58.100 0.145 0.000 1.113 116 Y CB -0.748 37.803 38.460 0.152 0.000 0.981 116 Y HN 0.029 nan 8.280 nan 0.000 0.487 117 G N -1.087 107.619 108.800 -0.156 0.000 2.450 117 G HA2 -0.358 3.601 3.960 -0.003 0.000 0.220 117 G HA3 -0.358 3.601 3.960 -0.003 0.000 0.220 117 G C 1.550 176.375 174.900 -0.125 0.000 1.130 117 G CA 0.946 45.901 45.100 -0.242 0.000 0.760 117 G HN 0.663 nan 8.290 nan 0.000 0.557 118 Y N 1.834 122.080 120.300 -0.090 0.000 2.070 118 Y HA -0.190 4.359 4.550 -0.002 0.000 0.280 118 Y C 2.603 178.470 175.900 -0.055 0.000 1.148 118 Y CA 2.036 60.119 58.100 -0.029 0.000 1.125 118 Y CB -0.079 38.409 38.460 0.046 0.000 0.975 118 Y HN 0.265 nan 8.280 nan 0.000 0.492 119 I N -1.868 118.566 120.570 -0.226 0.000 3.291 119 I HA -0.033 4.136 4.170 -0.003 0.000 0.279 119 I C 1.375 177.293 176.117 -0.333 0.000 1.294 119 I CA 1.312 62.397 61.300 -0.358 0.000 1.428 119 I CB -0.422 37.439 38.000 -0.231 0.000 1.070 119 I HN 0.171 nan 8.210 nan 0.000 0.478 120 D N 1.548 121.727 120.400 -0.368 0.000 2.277 120 D HA -0.091 4.547 4.640 -0.003 0.000 0.208 120 D C 2.140 178.294 176.300 -0.244 0.000 0.962 120 D CA 1.000 54.791 54.000 -0.350 0.000 0.865 120 D CB 0.250 40.721 40.800 -0.549 0.000 0.939 120 D HN 0.160 nan 8.370 nan 0.000 0.510 121 K N -0.385 119.870 120.400 -0.242 0.000 2.121 121 K HA 0.060 4.378 4.320 -0.003 0.000 0.203 121 K C 1.823 178.308 176.600 -0.192 0.000 1.041 121 K CA 0.406 56.587 56.287 -0.176 0.000 0.969 121 K CB 0.133 32.557 32.500 -0.126 0.000 0.799 121 K HN 0.142 nan 8.250 nan 0.000 0.456 122 Q N 1.145 120.767 119.800 -0.296 0.000 2.488 122 Q HA -0.040 4.298 4.340 -0.003 0.000 0.211 122 Q C -0.181 175.687 176.000 -0.220 0.000 0.967 122 Q CA 0.377 56.023 55.803 -0.262 0.000 0.926 122 Q CB -0.138 28.368 28.738 -0.387 0.000 0.992 122 Q HN 0.220 nan 8.270 nan 0.000 0.506 123 K N 1.538 121.799 120.400 -0.231 0.000 3.491 123 K HA -0.185 4.133 4.320 -0.003 0.000 0.271 123 K C -2.259 174.233 176.600 -0.180 0.000 0.852 123 K CA 0.172 56.347 56.287 -0.188 0.000 0.651 123 K CB -1.048 31.378 32.500 -0.123 0.000 1.568 123 K HN 0.322 nan 8.250 nan 0.000 0.452 124 P HA 0.084 nan 4.420 nan 0.000 0.274 124 P C 1.036 178.233 177.300 -0.171 0.000 1.246 124 P CA 0.714 63.660 63.100 -0.256 0.000 0.795 124 P CB 1.105 32.460 31.700 -0.575 0.000 1.006 125 G N 1.565 110.320 108.800 -0.074 0.000 2.582 125 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.288 125 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.288 125 G C 1.107 176.014 174.900 0.012 0.000 1.247 125 G CA 0.514 45.603 45.100 -0.020 0.000 0.972 125 G HN 0.516 nan 8.290 nan 0.000 0.557 126 I N -0.136 120.457 120.570 0.038 0.000 2.185 126 I HA -0.245 3.923 4.170 -0.003 0.000 0.246 126 I C 2.875 179.046 176.117 0.089 0.000 1.088 126 I CA 2.197 63.558 61.300 0.102 0.000 1.347 126 I CB -0.850 37.217 38.000 0.111 0.000 1.041 126 I HN 0.433 nan 8.210 nan 0.000 0.415 127 L N 0.508 121.739 121.223 0.014 0.000 2.103 127 L HA -0.308 4.030 4.340 -0.003 0.000 0.215 127 L C 2.852 179.707 176.870 -0.025 0.000 1.080 127 L CA 1.886 56.710 54.840 -0.026 0.000 0.764 127 L CB -0.761 41.251 42.059 -0.078 0.000 0.890 127 L HN 0.382 nan 8.230 nan 0.000 0.435 128 Q N -0.238 119.561 119.800 -0.001 0.000 2.045 128 Q HA -0.295 4.044 4.340 -0.003 0.000 0.206 128 Q C 2.115 178.148 176.000 0.054 0.000 0.991 128 Q CA 2.293 58.105 55.803 0.015 0.000 0.851 128 Q CB -0.612 28.145 28.738 0.032 0.000 0.911 128 Q HN 0.567 nan 8.270 nan 0.000 0.418 129 Y N -0.204 120.088 120.300 -0.014 0.000 2.200 129 Y HA -0.101 4.448 4.550 -0.002 0.000 0.290 129 Y C 1.437 177.337 175.900 -0.001 0.000 1.137 129 Y CA 1.370 59.466 58.100 -0.006 0.000 1.163 129 Y CB -0.295 38.165 38.460 -0.001 0.000 0.988 129 Y HN 0.198 nan 8.280 nan 0.000 0.518 130 L N 0.453 121.460 121.223 -0.359 0.000 2.217 130 L HA -0.100 4.238 4.340 -0.003 0.000 0.211 130 L C 2.072 178.789 176.870 -0.255 0.000 1.107 130 L CA 1.806 56.388 54.840 -0.430 0.000 0.783 130 L CB -0.994 40.952 42.059 -0.188 0.000 0.919 130 L HN 0.263 nan 8.230 nan 0.000 0.442 131 N N -1.079 117.529 118.700 -0.154 0.000 2.424 131 N HA -0.079 4.660 4.740 -0.003 0.000 0.178 131 N C 0.055 175.509 175.510 -0.094 0.000 1.060 131 N CA -0.070 52.917 53.050 -0.105 0.000 0.901 131 N CB 0.217 38.659 38.487 -0.075 0.000 0.979 131 N HN 0.185 nan 8.380 nan 0.000 0.451 132 D N 0.342 120.682 120.400 -0.100 0.000 2.412 132 D HA 0.008 4.647 4.640 -0.003 0.000 0.257 132 D C 0.499 176.759 176.300 -0.067 0.000 1.217 132 D CA 0.557 54.524 54.000 -0.055 0.000 0.897 132 D CB 0.675 41.474 40.800 -0.002 0.000 1.132 132 D HN 0.095 nan 8.370 nan 0.000 0.493 133 K N 1.127 121.502 120.400 -0.042 0.000 2.444 133 K HA -0.024 4.294 4.320 -0.003 0.000 0.193 133 K C 1.707 178.296 176.600 -0.019 0.000 1.024 133 K CA 0.240 56.505 56.287 -0.037 0.000 1.077 133 K CB 0.279 32.760 32.500 -0.032 0.000 0.833 133 K HN 0.380 nan 8.250 nan 0.000 0.517 134 S N 0.337 116.034 115.700 -0.005 0.000 2.425 134 S HA -0.126 4.343 4.470 -0.003 0.000 0.225 134 S C 2.118 176.732 174.600 0.024 0.000 1.024 134 S CA 1.214 59.420 58.200 0.010 0.000 0.951 134 S CB -0.694 62.517 63.200 0.017 0.000 0.796 134 S HN 0.327 nan 8.310 nan 0.000 0.498 135 T N -1.307 113.271 114.554 0.041 0.000 2.969 135 T HA 0.143 4.492 4.350 -0.003 0.000 0.271 135 T C 1.869 176.601 174.700 0.053 0.000 1.127 135 T CA 1.599 63.749 62.100 0.083 0.000 1.102 135 T CB -1.228 67.738 68.868 0.163 0.000 0.855 135 T HN 1.287 nan 8.240 nan 0.000 0.536 136 G N 0.958 109.770 108.800 0.019 0.000 2.304 136 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.252 136 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.252 136 G C 0.105 175.007 174.900 0.003 0.000 1.014 136 G CA 0.323 45.429 45.100 0.011 0.000 0.619 136 G HN 0.698 nan 8.290 nan 0.000 0.525 137 K N 0.311 120.713 120.400 0.002 0.000 2.205 137 K HA 0.472 4.791 4.320 -0.003 0.000 0.279 137 K C 0.160 176.734 176.600 -0.043 0.000 1.027 137 K CA -0.196 56.084 56.287 -0.012 0.000 0.932 137 K CB 1.485 33.987 32.500 0.005 0.000 1.032 137 K HN 0.280 nan 8.250 nan 0.000 0.466 138 C N 4.557 123.843 119.300 -0.024 0.000 2.281 138 C HA 0.283 4.741 4.460 -0.003 0.000 0.336 138 C C 0.054 175.042 174.990 -0.003 0.000 1.217 138 C CA -0.538 58.471 59.018 -0.016 0.000 1.730 138 C CB -1.187 26.556 27.740 0.006 0.000 2.338 138 C HN 0.714 nan 8.230 nan 0.000 0.521 139 N N 4.006 122.691 118.700 -0.024 0.000 2.416 139 N HA 0.060 4.799 4.740 -0.003 0.000 0.267 139 N C 1.246 176.776 175.510 0.034 0.000 1.294 139 N CA -0.090 52.958 53.050 -0.004 0.000 0.891 139 N CB 0.768 39.197 38.487 -0.096 0.000 1.238 139 N HN 0.710 nan 8.380 nan 0.000 0.508 140 T N 0.265 114.852 114.554 0.054 0.000 2.597 140 T HA -0.138 4.211 4.350 -0.003 0.000 0.267 140 T C 1.402 176.085 174.700 -0.029 0.000 1.053 140 T CA 1.694 63.787 62.100 -0.011 0.000 1.165 140 T CB -0.175 68.665 68.868 -0.047 0.000 0.863 140 T HN 0.215 nan 8.240 nan 0.000 0.427 141 F N 0.097 120.087 119.950 0.068 0.000 2.179 141 F HA 0.194 4.720 4.527 -0.002 0.000 0.292 141 F C 2.097 177.935 175.800 0.065 0.000 1.089 141 F CA 0.116 58.163 58.000 0.077 0.000 1.295 141 F CB -0.812 38.239 39.000 0.086 0.000 1.041 141 F HN 0.010 nan 8.300 nan 0.000 0.487 142 L N 1.120 122.506 121.223 0.271 0.000 2.051 142 L HA -0.262 4.077 4.340 -0.003 0.000 0.214 142 L C 2.289 179.228 176.870 0.115 0.000 1.076 142 L CA 2.210 57.151 54.840 0.167 0.000 0.758 142 L CB -1.007 41.126 42.059 0.124 0.000 0.890 142 L HN 0.344 nan 8.230 nan 0.000 0.433 143 D N -2.459 117.984 120.400 0.070 0.000 2.348 143 D HA -0.182 4.456 4.640 -0.003 0.000 0.216 143 D C 1.230 177.570 176.300 0.067 0.000 0.970 143 D CA 0.902 54.925 54.000 0.037 0.000 0.889 143 D CB -0.210 40.578 40.800 -0.020 0.000 0.912 143 D HN 0.386 nan 8.370 nan 0.000 0.524 144 D N 0.782 121.250 120.400 0.114 0.000 2.201 144 D HA 0.016 4.655 4.640 -0.003 0.000 0.209 144 D C 2.333 178.782 176.300 0.249 0.000 0.961 144 D CA 0.717 54.833 54.000 0.193 0.000 0.861 144 D CB 0.003 40.905 40.800 0.170 0.000 0.997 144 D HN 0.468 nan 8.370 nan 0.000 0.486 145 I N -1.345 119.334 120.570 0.182 0.000 2.439 145 I HA -0.110 4.059 4.170 -0.003 0.000 0.251 145 I C 1.892 178.094 176.117 0.141 0.000 1.139 145 I CA 0.663 62.053 61.300 0.150 0.000 1.438 145 I CB -0.454 37.626 38.000 0.133 0.000 1.085 145 I HN -0.212 nan 8.210 nan 0.000 0.427 146 V N 2.554 122.545 119.914 0.129 0.000 2.427 146 V HA -0.135 3.983 4.120 -0.003 0.000 0.248 146 V C 2.864 179.028 176.094 0.116 0.000 1.051 146 V CA 2.186 64.550 62.300 0.106 0.000 1.048 146 V CB -1.327 30.545 31.823 0.082 0.000 0.666 146 V HN 0.643 nan 8.190 nan 0.000 0.456 147 G N -0.662 108.224 108.800 0.143 0.000 2.403 147 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.216 147 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.216 147 G C 1.757 176.842 174.900 0.308 0.000 1.154 147 G CA 0.925 46.119 45.100 0.156 0.000 0.784 147 G HN 0.577 nan 8.290 nan 0.000 0.538 148 A N 1.119 124.168 122.820 0.381 0.000 1.858 148 A HA 0.031 4.349 4.320 -0.003 0.000 0.216 148 A C 2.378 180.067 177.584 0.176 0.000 1.190 148 A CA 1.309 53.504 52.037 0.263 0.000 0.617 148 A CB -0.471 18.533 19.000 0.007 0.000 0.827 148 A HN 0.335 nan 8.150 nan 0.000 0.443 149 I N -0.063 120.589 120.570 0.137 0.000 2.145 149 I HA -0.373 3.795 4.170 -0.003 0.000 0.244 149 I C 2.997 179.181 176.117 0.112 0.000 1.075 149 I CA 1.289 62.657 61.300 0.114 0.000 1.332 149 I CB -0.470 37.586 38.000 0.093 0.000 1.033 149 I HN 0.397 nan 8.210 nan 0.000 0.410 150 A N 0.765 123.655 122.820 0.117 0.000 1.883 150 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 150 A C 2.569 180.224 177.584 0.117 0.000 1.186 150 A CA 2.177 54.276 52.037 0.105 0.000 0.624 150 A CB -0.951 18.107 19.000 0.096 0.000 0.822 150 A HN 0.466 nan 8.150 nan 0.000 0.444 151 A N -0.144 122.775 122.820 0.166 0.000 1.865 151 A HA 0.092 4.410 4.320 -0.003 0.000 0.217 151 A C 2.562 180.226 177.584 0.133 0.000 1.191 151 A CA 2.532 54.678 52.037 0.182 0.000 0.623 151 A CB -1.234 17.941 19.000 0.293 0.000 0.826 151 A HN 1.210 nan 8.150 nan 0.000 0.444 152 A N -0.383 122.524 122.820 0.146 0.000 1.940 152 A HA 0.134 4.452 4.320 -0.003 0.000 0.219 152 A C 2.471 180.057 177.584 0.003 0.000 1.176 152 A CA 2.194 54.328 52.037 0.162 0.000 0.631 152 A CB -0.953 18.194 19.000 0.245 0.000 0.814 152 A HN 1.122 nan 8.150 nan 0.000 0.446 153 A N -1.076 121.734 122.820 -0.017 0.000 1.930 153 A HA -0.062 4.256 4.320 -0.003 0.000 0.217 153 A C 2.455 179.971 177.584 -0.114 0.000 1.175 153 A CA 2.025 53.995 52.037 -0.111 0.000 0.627 153 A CB -0.804 18.181 19.000 -0.025 0.000 0.815 153 A HN 0.526 nan 8.150 nan 0.000 0.443 154 S N -0.918 114.763 115.700 -0.032 0.000 2.387 154 S HA -0.108 4.360 4.470 -0.003 0.000 0.226 154 S C 2.310 176.873 174.600 -0.062 0.000 1.026 154 S CA 1.621 59.804 58.200 -0.027 0.000 0.972 154 S CB -0.378 62.834 63.200 0.021 0.000 0.814 154 S HN 0.603 nan 8.310 nan 0.000 0.477 155 S N 0.949 116.627 115.700 -0.036 0.000 2.368 155 S HA -0.093 4.375 4.470 -0.003 0.000 0.225 155 S C 2.058 176.672 174.600 0.023 0.000 1.030 155 S CA 1.468 59.665 58.200 -0.005 0.000 0.999 155 S CB -0.407 62.864 63.200 0.119 0.000 0.844 155 S HN 0.636 nan 8.310 nan 0.000 0.459 156 R N 0.085 120.480 120.500 -0.176 0.000 2.073 156 R HA -0.032 4.306 4.340 -0.003 0.000 0.229 156 R C 2.353 178.567 176.300 -0.144 0.000 1.120 156 R CA 1.417 57.325 56.100 -0.320 0.000 0.967 156 R CB -0.495 29.154 30.300 -1.084 0.000 0.862 156 R HN 0.460 nan 8.270 nan 0.000 0.436 157 L N 1.042 122.175 121.223 -0.150 0.000 2.012 157 L HA -0.089 4.249 4.340 -0.003 0.000 0.210 157 L C 2.209 179.027 176.870 -0.087 0.000 1.073 157 L CA 2.276 57.049 54.840 -0.111 0.000 0.748 157 L CB -1.160 40.840 42.059 -0.097 0.000 0.891 157 L HN 0.228 nan 8.230 nan 0.000 0.431 158 A N -1.046 121.720 122.820 -0.090 0.000 1.865 158 A HA -0.271 4.048 4.320 -0.003 0.000 0.217 158 A C 2.234 179.752 177.584 -0.111 0.000 1.191 158 A CA 1.811 53.785 52.037 -0.107 0.000 0.623 158 A CB -1.223 17.660 19.000 -0.195 0.000 0.826 158 A HN 0.732 nan 8.150 nan 0.000 0.444 159 H N -0.938 118.113 119.070 -0.032 0.000 2.492 159 H HA -0.124 4.430 4.556 -0.003 0.000 0.296 159 H C 2.210 177.531 175.328 -0.012 0.000 1.095 159 H CA 1.749 57.791 56.048 -0.009 0.000 1.281 159 H CB -0.057 29.717 29.762 0.020 0.000 1.374 159 H HN 0.596 nan 8.280 nan 0.000 0.545 160 R N 0.881 121.421 120.500 0.068 0.000 2.057 160 R HA 0.090 4.428 4.340 -0.003 0.000 0.224 160 R C 1.256 177.559 176.300 0.004 0.000 1.136 160 R CA 0.708 56.823 56.100 0.025 0.000 0.968 160 R CB 0.055 30.346 30.300 -0.014 0.000 0.863 160 R HN 0.151 nan 8.270 nan 0.000 0.433 161 A N 0.000 122.807 122.820 -0.022 0.000 2.254 161 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 161 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 161 A CB 0.000 19.020 19.000 0.034 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486