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 1h0a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSTSSLRRQM KNIVHNYSEA EIKVREATSN DPWGPSSSLM SEIADLTYNV DATA SEQUENCE VAFSEIMSMI WKRLNDHGKN WRHVYKAMTL MEYLIKTGSE RVSQQCKENM DATA SEQUENCE YAVQTLKDFQ YVDRDGKDQG VNVREKAKQL VALLRDEDRL REERAHALKT DATA SEQUENCE KEKLAQTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.389 176.300 0.148 0.000 1.140 1 M CA 0.000 55.403 55.300 0.172 0.000 0.988 1 M CB 0.000 32.662 32.600 0.104 0.000 1.302 2 S N -0.969 114.786 115.700 0.091 0.000 2.503 2 S HA 0.059 4.530 4.470 0.001 0.000 0.215 2 S C 1.393 176.028 174.600 0.058 0.000 1.003 2 S CA 1.076 59.319 58.200 0.072 0.000 0.910 2 S CB -0.018 63.211 63.200 0.047 0.000 0.790 2 S HN 0.725 nan 8.310 nan 0.000 0.514 3 T N 2.615 117.201 114.554 0.054 0.000 2.812 3 T HA -0.093 4.258 4.350 0.001 0.000 0.264 3 T C 2.228 176.951 174.700 0.038 0.000 1.042 3 T CA 1.816 63.941 62.100 0.041 0.000 1.140 3 T CB -0.439 68.451 68.868 0.036 0.000 0.870 3 T HN 0.571 nan 8.240 nan 0.000 0.445 4 S N 0.238 115.964 115.700 0.044 0.000 2.368 4 S HA -0.086 4.385 4.470 0.001 0.000 0.225 4 S C 2.377 176.994 174.600 0.029 0.000 1.030 4 S CA 1.783 59.998 58.200 0.024 0.000 0.999 4 S CB -1.004 62.195 63.200 -0.002 0.000 0.844 4 S HN 0.432 nan 8.310 nan 0.000 0.459 5 S N 1.237 116.968 115.700 0.053 0.000 2.370 5 S HA 0.003 4.473 4.470 0.001 0.000 0.226 5 S C 1.841 176.465 174.600 0.040 0.000 1.033 5 S CA 1.263 59.495 58.200 0.053 0.000 1.011 5 S CB -0.712 62.535 63.200 0.078 0.000 0.852 5 S HN 0.577 nan 8.310 nan 0.000 0.457 6 L N 0.626 121.872 121.223 0.038 0.000 2.017 6 L HA -0.100 4.241 4.340 0.001 0.000 0.208 6 L C 2.933 179.820 176.870 0.029 0.000 1.073 6 L CA 1.520 56.379 54.840 0.031 0.000 0.745 6 L CB -0.388 41.688 42.059 0.028 0.000 0.894 6 L HN 0.330 nan 8.230 nan 0.000 0.432 7 R N -0.743 119.773 120.500 0.027 0.000 2.081 7 R HA -0.194 4.146 4.340 0.001 0.000 0.235 7 R C 2.360 178.678 176.300 0.029 0.000 1.131 7 R CA 1.265 57.380 56.100 0.026 0.000 0.960 7 R CB -0.325 29.988 30.300 0.023 0.000 0.856 7 R HN 0.297 nan 8.270 nan 0.000 0.436 8 R N 1.198 121.714 120.500 0.026 0.000 2.091 8 R HA -0.204 4.136 4.340 0.001 0.000 0.238 8 R C 2.081 178.406 176.300 0.042 0.000 1.136 8 R CA 1.840 57.956 56.100 0.026 0.000 0.959 8 R CB -0.032 30.275 30.300 0.011 0.000 0.856 8 R HN 0.333 nan 8.270 nan 0.000 0.437 9 Q N -0.697 119.126 119.800 0.038 0.000 2.119 9 Q HA -0.141 4.199 4.340 0.001 0.000 0.201 9 Q C 2.172 178.195 176.000 0.038 0.000 0.972 9 Q CA 1.199 57.027 55.803 0.041 0.000 0.847 9 Q CB -0.020 28.738 28.738 0.034 0.000 0.903 9 Q HN 0.290 nan 8.270 nan 0.000 0.433 10 M N 0.891 120.511 119.600 0.033 0.000 2.117 10 M HA -0.175 4.306 4.480 0.001 0.000 0.262 10 M C 2.030 178.352 176.300 0.037 0.000 1.065 10 M CA 1.579 56.895 55.300 0.028 0.000 1.114 10 M CB -0.691 31.923 32.600 0.023 0.000 1.361 10 M HN 0.078 nan 8.290 nan 0.000 0.408 11 K N -0.102 120.330 120.400 0.054 0.000 2.063 11 K HA -0.206 4.115 4.320 0.001 0.000 0.208 11 K C 1.642 178.275 176.600 0.055 0.000 1.048 11 K CA 1.596 57.933 56.287 0.084 0.000 0.928 11 K CB 0.013 32.554 32.500 0.069 0.000 0.713 11 K HN 0.248 nan 8.250 nan 0.000 0.442 12 N N 1.016 119.759 118.700 0.071 0.000 2.069 12 N HA -0.165 4.576 4.740 0.001 0.000 0.191 12 N C 1.831 177.334 175.510 -0.012 0.000 1.031 12 N CA 1.459 54.560 53.050 0.085 0.000 0.852 12 N CB -0.247 38.319 38.487 0.131 0.000 1.018 12 N HN 0.264 nan 8.380 nan 0.000 0.423 13 I N 0.027 120.600 120.570 0.004 0.000 2.202 13 I HA -0.197 3.974 4.170 0.001 0.000 0.242 13 I C 2.066 178.152 176.117 -0.053 0.000 1.091 13 I CA 0.663 61.953 61.300 -0.017 0.000 1.368 13 I CB -0.265 37.733 38.000 -0.003 0.000 1.058 13 I HN -0.076 nan 8.210 nan 0.000 0.410 14 V N 0.410 120.295 119.914 -0.048 0.000 2.287 14 V HA -0.322 3.799 4.120 0.001 0.000 0.248 14 V C 2.295 178.259 176.094 -0.217 0.000 1.053 14 V CA 1.918 64.156 62.300 -0.104 0.000 1.027 14 V CB -0.830 30.953 31.823 -0.066 0.000 0.646 14 V HN 0.467 nan 8.190 nan 0.000 0.447 15 H N -0.755 118.098 119.070 -0.362 0.000 2.551 15 H HA 0.075 4.632 4.556 0.001 0.000 0.266 15 H C 1.336 176.400 175.328 -0.441 0.000 0.977 15 H CA 0.515 56.238 56.048 -0.541 0.000 1.163 15 H CB -0.175 28.864 29.762 -1.205 0.000 1.381 15 H HN 0.551 nan 8.280 nan 0.000 0.581 16 N N 0.364 118.950 118.700 -0.190 0.000 2.740 16 N HA -0.232 4.508 4.740 0.001 0.000 0.248 16 N C -0.923 174.592 175.510 0.008 0.000 1.062 16 N CA -0.131 52.874 53.050 -0.074 0.000 0.704 16 N CB -1.206 37.253 38.487 -0.048 0.000 0.968 16 N HN 0.381 nan 8.380 nan 0.000 0.547 17 Y N 0.881 121.214 120.300 0.055 0.000 2.480 17 Y HA 0.027 4.577 4.550 0.001 0.000 0.338 17 Y C 1.668 177.576 175.900 0.013 0.000 1.220 17 Y CA -0.130 57.986 58.100 0.026 0.000 1.430 17 Y CB 0.612 39.072 38.460 0.001 0.000 1.311 17 Y HN 0.229 nan 8.280 nan 0.000 0.575 18 S N 1.017 116.834 115.700 0.195 0.000 2.617 18 S HA -0.016 4.454 4.470 0.001 0.000 0.259 18 S C 1.130 175.772 174.600 0.069 0.000 1.301 18 S CA -0.362 57.897 58.200 0.098 0.000 0.984 18 S CB 1.226 64.465 63.200 0.065 0.000 0.954 18 S HN 0.885 nan 8.310 nan 0.000 0.572 19 E N 0.678 120.906 120.200 0.047 0.000 2.110 19 E HA -0.182 4.169 4.350 0.001 0.000 0.193 19 E C 2.021 178.628 176.600 0.011 0.000 0.988 19 E CA 1.254 57.673 56.400 0.032 0.000 0.804 19 E CB -0.562 29.156 29.700 0.029 0.000 0.745 19 E HN 0.803 nan 8.360 nan 0.000 0.458 20 A N 1.066 123.889 122.820 0.005 0.000 1.897 20 A HA -0.168 4.153 4.320 0.001 0.000 0.215 20 A C 1.894 179.441 177.584 -0.062 0.000 1.181 20 A CA 1.406 53.432 52.037 -0.018 0.000 0.620 20 A CB -0.392 18.601 19.000 -0.011 0.000 0.821 20 A HN 0.322 nan 8.150 nan 0.000 0.443 21 E N -0.186 119.968 120.200 -0.076 0.000 2.110 21 E HA -0.142 4.208 4.350 0.001 0.000 0.193 21 E C 1.795 178.278 176.600 -0.196 0.000 0.988 21 E CA 1.191 57.477 56.400 -0.191 0.000 0.804 21 E CB -0.296 29.242 29.700 -0.270 0.000 0.745 21 E HN 0.697 nan 8.360 nan 0.000 0.458 22 I N 1.182 121.711 120.570 -0.068 0.000 2.226 22 I HA -0.287 3.884 4.170 0.001 0.000 0.245 22 I C 2.287 178.371 176.117 -0.054 0.000 1.100 22 I CA 1.238 62.521 61.300 -0.028 0.000 1.374 22 I CB -0.149 37.872 38.000 0.035 0.000 1.057 22 I HN 0.016 nan 8.210 nan 0.000 0.413 23 K N 0.248 120.618 120.400 -0.049 0.000 2.057 23 K HA -0.112 4.208 4.320 0.001 0.000 0.206 23 K C 2.096 178.647 176.600 -0.081 0.000 1.050 23 K CA 1.210 57.468 56.287 -0.049 0.000 0.935 23 K CB -0.198 32.283 32.500 -0.032 0.000 0.715 23 K HN 0.132 nan 8.250 nan 0.000 0.439 24 V N 1.395 121.244 119.914 -0.108 0.000 2.343 24 V HA -0.242 3.878 4.120 0.001 0.000 0.247 24 V C 2.198 178.194 176.094 -0.165 0.000 1.051 24 V CA 1.643 63.862 62.300 -0.134 0.000 1.036 24 V CB -0.469 31.260 31.823 -0.157 0.000 0.654 24 V HN 0.270 nan 8.190 nan 0.000 0.451 25 R N -0.121 120.266 120.500 -0.188 0.000 2.096 25 R HA -0.213 4.128 4.340 0.001 0.000 0.235 25 R C 2.366 178.574 176.300 -0.153 0.000 1.127 25 R CA 1.743 57.721 56.100 -0.204 0.000 0.968 25 R CB -0.271 29.901 30.300 -0.214 0.000 0.861 25 R HN 0.522 nan 8.270 nan 0.000 0.440 26 E N 0.735 120.872 120.200 -0.104 0.000 2.072 26 E HA -0.101 4.250 4.350 0.001 0.000 0.191 26 E C 1.723 178.268 176.600 -0.091 0.000 0.985 26 E CA 1.551 57.905 56.400 -0.076 0.000 0.801 26 E CB -0.132 29.547 29.700 -0.035 0.000 0.750 26 E HN 0.314 nan 8.360 nan 0.000 0.452 27 A N -0.302 122.461 122.820 -0.095 0.000 2.067 27 A HA -0.088 4.233 4.320 0.001 0.000 0.219 27 A C 2.103 179.618 177.584 -0.115 0.000 1.158 27 A CA 1.876 53.855 52.037 -0.097 0.000 0.661 27 A CB -0.699 18.241 19.000 -0.100 0.000 0.801 27 A HN 0.392 nan 8.150 nan 0.000 0.452 28 T N -1.789 112.682 114.554 -0.138 0.000 3.176 28 T HA 0.318 4.668 4.350 0.001 0.000 0.263 28 T C 0.674 175.301 174.700 -0.122 0.000 1.021 28 T CA 0.397 62.412 62.100 -0.141 0.000 0.905 28 T CB -0.720 68.045 68.868 -0.172 0.000 1.057 28 T HN 0.487 nan 8.240 nan 0.000 0.558 29 S N 1.436 117.054 115.700 -0.138 0.000 2.596 29 S HA 0.179 4.650 4.470 0.001 0.000 0.260 29 S C 1.043 175.579 174.600 -0.107 0.000 1.336 29 S CA -0.562 57.580 58.200 -0.096 0.000 0.993 29 S CB 0.267 63.364 63.200 -0.172 0.000 0.923 29 S HN 0.221 nan 8.310 nan 0.000 0.567 30 N N 1.147 119.769 118.700 -0.129 0.000 2.571 30 N HA 0.036 4.776 4.740 0.001 0.000 0.189 30 N C -0.588 174.672 175.510 -0.417 0.000 1.154 30 N CA 0.389 53.229 53.050 -0.350 0.000 0.907 30 N CB -0.597 37.665 38.487 -0.376 0.000 0.977 30 N HN 0.582 nan 8.380 nan 0.000 0.449 31 D N 0.658 120.746 120.400 -0.520 0.000 2.414 31 D HA 0.027 4.667 4.640 0.001 0.000 0.242 31 D C -1.465 174.390 176.300 -0.742 0.000 1.129 31 D CA -1.212 52.278 54.000 -0.851 0.000 0.885 31 D CB 0.977 40.818 40.800 -1.599 0.000 1.198 31 D HN 0.145 nan 8.370 nan 0.000 0.437 32 P HA 0.081 nan 4.420 nan 0.000 0.255 32 P C -0.673 176.636 177.300 0.015 0.000 1.427 32 P CA -0.129 62.859 63.100 -0.188 0.000 0.863 32 P CB -0.492 31.201 31.700 -0.012 0.000 1.444 33 W N -1.027 120.244 121.300 -0.048 0.000 2.706 33 W HA 0.759 5.420 4.660 0.002 0.000 0.346 33 W C 0.013 176.512 176.519 -0.033 0.000 1.071 33 W CA -1.255 56.070 57.345 -0.032 0.000 1.206 33 W CB 0.331 29.776 29.460 -0.024 0.000 1.413 33 W HN -0.149 nan 8.180 nan 0.000 0.542 34 G N 1.618 110.537 108.800 0.199 0.000 2.572 34 G HA2 0.520 4.481 3.960 0.001 0.000 0.261 34 G HA3 0.520 4.481 3.960 0.001 0.000 0.261 34 G C -2.527 172.417 174.900 0.074 0.000 1.197 34 G CA -1.461 43.692 45.100 0.087 0.000 0.870 34 G HN 0.381 nan 8.290 nan 0.000 0.548 35 P HA 0.122 nan 4.420 nan 0.000 0.263 35 P C 0.192 177.482 177.300 -0.016 0.000 1.195 35 P CA -0.123 62.962 63.100 -0.025 0.000 0.762 35 P CB 0.967 32.626 31.700 -0.069 0.000 0.799 36 S N 2.891 118.592 115.700 0.002 0.000 2.515 36 S HA 0.012 4.483 4.470 0.001 0.000 0.285 36 S C 1.623 176.163 174.600 -0.100 0.000 1.265 36 S CA -0.084 58.110 58.200 -0.010 0.000 1.079 36 S CB -0.216 62.992 63.200 0.014 0.000 0.877 36 S HN 0.360 nan 8.310 nan 0.000 0.493 37 S N 3.886 119.527 115.700 -0.098 0.000 2.381 37 S HA -0.190 4.280 4.470 0.001 0.000 0.230 37 S C 2.211 176.726 174.600 -0.142 0.000 1.052 37 S CA 2.199 60.308 58.200 -0.153 0.000 1.068 37 S CB -0.646 62.533 63.200 -0.034 0.000 0.918 37 S HN 1.026 nan 8.310 nan 0.000 0.448 38 S N 1.086 116.749 115.700 -0.062 0.000 2.423 38 S HA -0.014 4.456 4.470 0.001 0.000 0.231 38 S C 1.774 176.348 174.600 -0.043 0.000 1.014 38 S CA 0.973 59.154 58.200 -0.033 0.000 0.965 38 S CB -0.483 62.712 63.200 -0.009 0.000 0.785 38 S HN 0.396 nan 8.310 nan 0.000 0.495 39 L N 1.129 122.313 121.223 -0.065 0.000 2.056 39 L HA 0.199 4.539 4.340 0.001 0.000 0.207 39 L C 2.397 179.212 176.870 -0.092 0.000 1.078 39 L CA 1.657 56.463 54.840 -0.056 0.000 0.749 39 L CB -0.687 41.343 42.059 -0.048 0.000 0.901 39 L HN 0.266 nan 8.230 nan 0.000 0.433 40 M N -1.419 118.061 119.600 -0.201 0.000 2.229 40 M HA -0.176 4.305 4.480 0.001 0.000 0.264 40 M C 2.467 178.671 176.300 -0.161 0.000 1.063 40 M CA 1.683 56.773 55.300 -0.350 0.000 1.114 40 M CB -0.360 31.756 32.600 -0.806 0.000 1.387 40 M HN 0.479 nan 8.290 nan 0.000 0.420 41 S N 0.451 116.117 115.700 -0.057 0.000 2.383 41 S HA -0.151 4.320 4.470 0.001 0.000 0.227 41 S C 1.542 176.215 174.600 0.122 0.000 1.026 41 S CA 1.353 59.652 58.200 0.166 0.000 0.981 41 S CB -0.118 63.164 63.200 0.138 0.000 0.818 41 S HN 0.486 nan 8.310 nan 0.000 0.472 42 E N 0.481 120.714 120.200 0.055 0.000 2.110 42 E HA -0.097 4.253 4.350 0.001 0.000 0.193 42 E C 1.955 178.595 176.600 0.067 0.000 0.988 42 E CA 1.400 57.833 56.400 0.055 0.000 0.804 42 E CB -0.219 29.497 29.700 0.027 0.000 0.745 42 E HN 0.577 nan 8.360 nan 0.000 0.458 43 I N 1.024 121.626 120.570 0.053 0.000 2.252 43 I HA -0.231 3.940 4.170 0.001 0.000 0.245 43 I C 2.563 178.741 176.117 0.101 0.000 1.102 43 I CA 0.755 62.085 61.300 0.050 0.000 1.385 43 I CB -0.321 37.687 38.000 0.013 0.000 1.064 43 I HN 0.084 nan 8.210 nan 0.000 0.414 44 A N 0.830 123.749 122.820 0.166 0.000 1.892 44 A HA -0.279 4.042 4.320 0.001 0.000 0.218 44 A C 1.912 179.631 177.584 0.224 0.000 1.188 44 A CA 2.329 54.485 52.037 0.198 0.000 0.631 44 A CB -0.709 18.456 19.000 0.275 0.000 0.822 44 A HN 0.354 nan 8.150 nan 0.000 0.447 45 D N -0.124 120.407 120.400 0.218 0.000 2.182 45 D HA -0.104 4.537 4.640 0.001 0.000 0.201 45 D C 1.690 178.152 176.300 0.270 0.000 0.986 45 D CA 0.922 55.073 54.000 0.251 0.000 0.847 45 D CB -0.325 40.559 40.800 0.141 0.000 0.942 45 D HN 0.478 nan 8.370 nan 0.000 0.467 46 L N 0.626 121.953 121.223 0.173 0.000 2.478 46 L HA -0.039 4.302 4.340 0.001 0.000 0.223 46 L C 2.184 179.141 176.870 0.146 0.000 1.140 46 L CA 0.917 55.842 54.840 0.141 0.000 0.842 46 L CB -0.469 41.640 42.059 0.083 0.000 0.953 46 L HN 0.099 nan 8.230 nan 0.000 0.452 47 T N -4.471 110.150 114.554 0.112 0.000 3.113 47 T HA -0.157 4.194 4.350 0.001 0.000 0.263 47 T C 1.287 175.942 174.700 -0.076 0.000 1.143 47 T CA 0.709 62.845 62.100 0.059 0.000 1.090 47 T CB -0.418 68.444 68.868 -0.010 0.000 0.922 47 T HN 0.300 nan 8.240 nan 0.000 0.521 48 Y N 1.369 121.722 120.300 0.089 0.000 2.490 48 Y HA 0.325 4.876 4.550 0.002 0.000 0.281 48 Y C 1.230 177.144 175.900 0.023 0.000 1.174 48 Y CA -0.603 57.515 58.100 0.029 0.000 1.295 48 Y CB 0.008 38.479 38.460 0.018 0.000 1.062 48 Y HN 0.265 nan 8.280 nan 0.000 0.522 49 N N 0.665 119.466 118.700 0.169 0.000 2.421 49 N HA 0.086 4.827 4.740 0.001 0.000 0.285 49 N C 1.159 176.735 175.510 0.110 0.000 1.027 49 N CA 0.069 53.190 53.050 0.118 0.000 0.918 49 N CB 2.104 40.657 38.487 0.109 0.000 1.152 49 N HN 0.103 nan 8.380 nan 0.000 0.485 50 V N 2.277 122.233 119.914 0.071 0.000 2.490 50 V HA -0.126 3.994 4.120 0.001 0.000 0.250 50 V C 1.930 178.100 176.094 0.127 0.000 1.061 50 V CA 1.207 63.553 62.300 0.077 0.000 1.064 50 V CB -0.701 31.140 31.823 0.030 0.000 0.670 50 V HN 0.431 nan 8.190 nan 0.000 0.461 51 V N 1.157 121.125 119.914 0.091 0.000 2.323 51 V HA -0.086 4.035 4.120 0.001 0.000 0.244 51 V C 3.126 179.269 176.094 0.081 0.000 1.041 51 V CA 2.123 64.469 62.300 0.077 0.000 1.025 51 V CB -1.258 30.597 31.823 0.054 0.000 0.656 51 V HN 0.629 nan 8.190 nan 0.000 0.451 52 A N -0.497 122.374 122.820 0.086 0.000 1.933 52 A HA -0.228 4.093 4.320 0.001 0.000 0.218 52 A C 2.112 179.736 177.584 0.067 0.000 1.175 52 A CA 1.927 54.003 52.037 0.065 0.000 0.628 52 A CB -0.711 18.332 19.000 0.070 0.000 0.814 52 A HN 0.551 nan 8.150 nan 0.000 0.444 53 F N 0.670 120.607 119.950 -0.021 0.000 2.134 53 F HA -0.131 4.396 4.527 0.000 0.000 0.299 53 F C 2.652 178.429 175.800 -0.039 0.000 1.097 53 F CA 1.822 59.797 58.000 -0.042 0.000 1.264 53 F CB -0.352 38.615 39.000 -0.056 0.000 1.001 53 F HN 0.229 nan 8.300 nan 0.000 0.479 54 S N -0.189 115.571 115.700 0.099 0.000 2.382 54 S HA -0.206 4.265 4.470 0.001 0.000 0.228 54 S C 1.957 176.485 174.600 -0.120 0.000 1.027 54 S CA 1.685 59.871 58.200 -0.024 0.000 0.991 54 S CB -0.461 62.781 63.200 0.069 0.000 0.823 54 S HN 0.619 nan 8.310 nan 0.000 0.469 55 E N 0.361 120.515 120.200 -0.077 0.000 2.047 55 E HA -0.083 4.268 4.350 0.001 0.000 0.191 55 E C 2.058 178.572 176.600 -0.144 0.000 0.987 55 E CA 1.455 57.804 56.400 -0.085 0.000 0.799 55 E CB -0.250 29.424 29.700 -0.044 0.000 0.752 55 E HN 0.555 nan 8.360 nan 0.000 0.449 56 I N 0.851 121.318 120.570 -0.172 0.000 2.163 56 I HA -0.304 3.867 4.170 0.001 0.000 0.243 56 I C 2.400 178.373 176.117 -0.240 0.000 1.085 56 I CA 0.939 62.119 61.300 -0.199 0.000 1.347 56 I CB -0.199 37.690 38.000 -0.185 0.000 1.044 56 I HN 0.179 nan 8.210 nan 0.000 0.408 57 M N -0.428 118.953 119.600 -0.365 0.000 2.229 57 M HA -0.139 4.341 4.480 0.001 0.000 0.264 57 M C 2.527 178.734 176.300 -0.155 0.000 1.063 57 M CA 1.376 56.483 55.300 -0.321 0.000 1.114 57 M CB -1.462 30.824 32.600 -0.524 0.000 1.387 57 M HN 0.204 nan 8.290 nan 0.000 0.420 58 S N 0.257 115.866 115.700 -0.151 0.000 2.371 58 S HA -0.108 4.362 4.470 0.001 0.000 0.224 58 S C 1.890 176.471 174.600 -0.032 0.000 1.029 58 S CA 1.086 59.237 58.200 -0.082 0.000 0.978 58 S CB -0.057 63.086 63.200 -0.096 0.000 0.833 58 S HN 0.352 nan 8.310 nan 0.000 0.466 59 M N 1.382 120.919 119.600 -0.105 0.000 2.229 59 M HA 0.157 4.638 4.480 0.001 0.000 0.264 59 M C 1.609 177.842 176.300 -0.112 0.000 1.063 59 M CA 1.304 56.519 55.300 -0.142 0.000 1.114 59 M CB -0.552 31.912 32.600 -0.227 0.000 1.387 59 M HN 0.386 nan 8.290 nan 0.000 0.420 60 I N -1.252 119.263 120.570 -0.091 0.000 2.179 60 I HA -0.341 3.829 4.170 0.001 0.000 0.242 60 I C 2.301 178.405 176.117 -0.020 0.000 1.088 60 I CA 1.401 62.655 61.300 -0.078 0.000 1.357 60 I CB -0.733 37.218 38.000 -0.080 0.000 1.051 60 I HN 0.569 nan 8.210 nan 0.000 0.409 61 W N 2.760 123.977 121.300 -0.139 0.000 2.318 61 W HA -0.275 4.384 4.660 -0.001 0.000 0.313 61 W C 2.348 178.812 176.519 -0.093 0.000 1.221 61 W CA 1.809 59.090 57.345 -0.107 0.000 1.266 61 W CB -0.307 29.098 29.460 -0.091 0.000 1.150 61 W HN 0.112 nan 8.180 nan 0.000 0.496 62 K N -0.249 120.228 120.400 0.129 0.000 2.032 62 K HA -0.201 4.120 4.320 0.001 0.000 0.209 62 K C 2.142 178.680 176.600 -0.103 0.000 1.048 62 K CA 1.563 57.860 56.287 0.017 0.000 0.927 62 K CB -0.396 32.099 32.500 -0.008 0.000 0.712 62 K HN -0.025 nan 8.250 nan 0.000 0.441 63 R N 0.824 121.241 120.500 -0.138 0.000 2.115 63 R HA -0.038 4.302 4.340 0.001 0.000 0.230 63 R C 2.264 178.488 176.300 -0.128 0.000 1.111 63 R CA 0.878 56.876 56.100 -0.169 0.000 0.976 63 R CB -0.446 29.723 30.300 -0.218 0.000 0.870 63 R HN 0.273 nan 8.270 nan 0.000 0.445 64 L N 0.789 121.910 121.223 -0.170 0.000 2.275 64 L HA -0.089 4.252 4.340 0.001 0.000 0.215 64 L C 1.582 178.328 176.870 -0.206 0.000 1.119 64 L CA 0.790 55.509 54.840 -0.202 0.000 0.790 64 L CB -0.254 41.643 42.059 -0.271 0.000 0.919 64 L HN 0.167 nan 8.230 nan 0.000 0.443 65 N N -0.658 117.907 118.700 -0.225 0.000 2.322 65 N HA -0.001 4.740 4.740 0.001 0.000 0.194 65 N C 0.010 175.479 175.510 -0.069 0.000 1.126 65 N CA 0.100 53.043 53.050 -0.178 0.000 0.845 65 N CB 0.301 38.652 38.487 -0.226 0.000 0.976 65 N HN 0.248 nan 8.380 nan 0.000 0.475 66 D N 0.322 120.702 120.400 -0.033 0.000 2.398 66 D HA 0.095 4.736 4.640 0.001 0.000 0.247 66 D C 0.424 176.824 176.300 0.166 0.000 1.227 66 D CA 0.358 54.340 54.000 -0.030 0.000 0.980 66 D CB 0.738 41.566 40.800 0.045 0.000 1.106 66 D HN 0.360 nan 8.370 nan 0.000 0.493 67 H N -2.920 116.237 119.070 0.145 0.000 2.985 67 H HA 0.495 5.051 4.556 0.000 0.000 0.360 67 H C 0.730 176.062 175.328 0.006 0.000 1.221 67 H CA -0.876 55.246 56.048 0.122 0.000 1.121 67 H CB 0.962 30.719 29.762 -0.009 0.000 1.854 67 H HN 0.561 nan 8.280 nan 0.000 0.551 68 G N 1.845 110.666 108.800 0.035 0.000 2.629 68 G HA2 -0.515 3.446 3.960 0.001 0.000 0.313 68 G HA3 -0.515 3.446 3.960 0.001 0.000 0.313 68 G C 0.922 175.274 174.900 -0.914 0.000 1.217 68 G CA 1.308 46.134 45.100 -0.457 0.000 0.994 68 G HN 0.953 nan 8.290 nan 0.000 0.549 69 K N 0.866 120.848 120.400 -0.697 0.000 2.442 69 K HA 0.128 4.449 4.320 0.001 0.000 0.198 69 K C 1.354 177.814 176.600 -0.234 0.000 1.042 69 K CA 1.820 57.844 56.287 -0.439 0.000 0.958 69 K CB -0.090 32.348 32.500 -0.103 0.000 0.766 69 K HN 0.297 nan 8.250 nan 0.000 0.474 70 N N 1.363 119.934 118.700 -0.216 0.000 2.322 70 N HA 0.003 4.744 4.740 0.001 0.000 0.216 70 N C 0.380 175.712 175.510 -0.297 0.000 1.144 70 N CA 0.155 52.963 53.050 -0.402 0.000 0.830 70 N CB -0.199 38.086 38.487 -0.336 0.000 1.034 70 N HN 0.545 nan 8.380 nan 0.000 0.484 71 W N 0.888 122.104 121.300 -0.139 0.000 2.364 71 W HA -0.116 4.544 4.660 0.000 0.000 0.281 71 W C 0.923 177.372 176.519 -0.116 0.000 1.219 71 W CA 0.205 57.509 57.345 -0.068 0.000 1.220 71 W CB -0.715 28.790 29.460 0.075 0.000 1.127 71 W HN 0.064 nan 8.180 nan 0.000 0.556 72 R N -0.044 119.830 120.500 -1.043 0.000 2.148 72 R HA -0.087 4.253 4.340 0.001 0.000 0.227 72 R C 2.134 178.250 176.300 -0.306 0.000 1.103 72 R CA 1.574 57.114 56.100 -0.932 0.000 0.983 72 R CB -0.760 28.894 30.300 -1.076 0.000 0.874 72 R HN 0.445 nan 8.270 nan 0.000 0.451 73 H N -0.454 118.430 119.070 -0.309 0.000 2.319 73 H HA -0.130 4.426 4.556 0.001 0.000 0.299 73 H C 2.136 177.368 175.328 -0.161 0.000 1.092 73 H CA 1.431 57.353 56.048 -0.209 0.000 1.302 73 H CB 0.189 29.845 29.762 -0.178 0.000 1.373 73 H HN -0.017 nan 8.280 nan 0.000 0.497 74 V N 0.203 120.112 119.914 -0.008 0.000 2.307 74 V HA -0.274 3.847 4.120 0.001 0.000 0.245 74 V C 2.043 178.089 176.094 -0.079 0.000 1.045 74 V CA 1.828 64.073 62.300 -0.091 0.000 1.024 74 V CB -0.760 30.935 31.823 -0.215 0.000 0.651 74 V HN 0.403 nan 8.190 nan 0.000 0.449 75 Y N 1.299 121.532 120.300 -0.111 0.000 2.145 75 Y HA -0.222 4.329 4.550 0.001 0.000 0.286 75 Y C 2.551 178.410 175.900 -0.068 0.000 1.145 75 Y CA 1.920 59.992 58.100 -0.046 0.000 1.148 75 Y CB -0.107 38.401 38.460 0.081 0.000 0.981 75 Y HN 0.127 nan 8.280 nan 0.000 0.507 76 K N -0.166 120.291 120.400 0.095 0.000 2.148 76 K HA -0.095 4.226 4.320 0.001 0.000 0.204 76 K C 2.265 178.818 176.600 -0.078 0.000 1.050 76 K CA 0.861 57.157 56.287 0.015 0.000 0.942 76 K CB -0.284 32.203 32.500 -0.021 0.000 0.724 76 K HN 0.393 nan 8.250 nan 0.000 0.446 77 A N 1.284 124.044 122.820 -0.099 0.000 1.933 77 A HA -0.154 4.167 4.320 0.001 0.000 0.218 77 A C 2.098 179.607 177.584 -0.126 0.000 1.175 77 A CA 1.389 53.357 52.037 -0.116 0.000 0.628 77 A CB -0.391 18.535 19.000 -0.124 0.000 0.814 77 A HN 0.177 nan 8.150 nan 0.000 0.444 78 M N -1.196 118.300 119.600 -0.173 0.000 2.123 78 M HA -0.108 4.373 4.480 0.001 0.000 0.263 78 M C 2.280 178.475 176.300 -0.176 0.000 1.069 78 M CA 1.872 57.053 55.300 -0.199 0.000 1.133 78 M CB -0.709 31.724 32.600 -0.279 0.000 1.356 78 M HN 0.413 nan 8.290 nan 0.000 0.415 79 T N 1.466 115.897 114.554 -0.206 0.000 2.720 79 T HA -0.170 4.181 4.350 0.001 0.000 0.268 79 T C 1.697 176.386 174.700 -0.019 0.000 1.037 79 T CA 1.358 63.394 62.100 -0.107 0.000 1.144 79 T CB -0.370 68.459 68.868 -0.065 0.000 0.864 79 T HN 0.229 nan 8.240 nan 0.000 0.444 80 L N 0.759 121.960 121.223 -0.037 0.000 2.017 80 L HA 0.036 4.377 4.340 0.001 0.000 0.208 80 L C 2.372 179.264 176.870 0.036 0.000 1.073 80 L CA 1.760 56.597 54.840 -0.005 0.000 0.745 80 L CB -0.627 41.401 42.059 -0.052 0.000 0.894 80 L HN 0.247 nan 8.230 nan 0.000 0.432 81 M N -0.863 118.727 119.600 -0.016 0.000 2.080 81 M HA -0.252 4.229 4.480 0.001 0.000 0.260 81 M C 2.128 178.433 176.300 0.008 0.000 1.068 81 M CA 2.032 57.322 55.300 -0.017 0.000 1.109 81 M CB -0.211 32.358 32.600 -0.051 0.000 1.342 81 M HN 0.384 nan 8.290 nan 0.000 0.405 82 E N -0.956 119.246 120.200 0.004 0.000 2.085 82 E HA -0.271 4.080 4.350 0.001 0.000 0.194 82 E C 1.778 178.406 176.600 0.046 0.000 0.994 82 E CA 1.681 58.088 56.400 0.012 0.000 0.801 82 E CB -0.397 29.306 29.700 0.005 0.000 0.743 82 E HN 0.614 nan 8.360 nan 0.000 0.453 83 Y N 1.193 121.479 120.300 -0.022 0.000 2.242 83 Y HA -0.154 4.396 4.550 0.001 0.000 0.291 83 Y C 1.961 177.859 175.900 -0.003 0.000 1.137 83 Y CA 1.229 59.325 58.100 -0.007 0.000 1.181 83 Y CB 0.025 38.482 38.460 -0.006 0.000 0.989 83 Y HN -0.055 nan 8.280 nan 0.000 0.527 84 L N -0.777 120.514 121.223 0.115 0.000 2.156 84 L HA -0.160 4.181 4.340 0.001 0.000 0.208 84 L C 2.246 179.100 176.870 -0.027 0.000 1.095 84 L CA 0.917 55.789 54.840 0.053 0.000 0.770 84 L CB -0.401 41.695 42.059 0.061 0.000 0.914 84 L HN 0.247 nan 8.230 nan 0.000 0.439 85 I N 0.009 120.566 120.570 -0.022 0.000 2.286 85 I HA -0.290 3.880 4.170 0.001 0.000 0.248 85 I C 2.293 178.377 176.117 -0.056 0.000 1.115 85 I CA 1.513 62.797 61.300 -0.027 0.000 1.392 85 I CB -0.087 37.903 38.000 -0.016 0.000 1.065 85 I HN 0.194 nan 8.210 nan 0.000 0.418 86 K N -0.555 119.784 120.400 -0.103 0.000 2.305 86 K HA 0.056 4.376 4.320 0.001 0.000 0.199 86 K C 1.304 177.806 176.600 -0.163 0.000 1.047 86 K CA 1.260 57.476 56.287 -0.119 0.000 0.976 86 K CB 0.213 32.638 32.500 -0.125 0.000 0.765 86 K HN 0.301 nan 8.250 nan 0.000 0.474 87 T N -1.166 113.243 114.554 -0.242 0.000 2.969 87 T HA 0.137 4.488 4.350 0.001 0.000 0.258 87 T C 0.766 175.420 174.700 -0.077 0.000 0.962 87 T CA -0.197 61.756 62.100 -0.245 0.000 0.903 87 T CB 0.943 69.456 68.868 -0.591 0.000 1.177 87 T HN 0.231 nan 8.240 nan 0.000 0.511 88 G N 1.366 110.137 108.800 -0.048 0.000 2.531 88 G HA2 0.472 4.432 3.960 0.001 0.000 0.281 88 G HA3 0.472 4.432 3.960 0.001 0.000 0.281 88 G C -0.131 174.723 174.900 -0.077 0.000 1.382 88 G CA -0.380 44.720 45.100 0.000 0.000 1.045 88 G HN 0.255 nan 8.290 nan 0.000 0.533 89 S N -0.729 114.705 115.700 -0.443 0.000 2.573 89 S HA -0.058 4.412 4.470 0.001 0.000 0.297 89 S C 1.666 176.149 174.600 -0.195 0.000 1.280 89 S CA 0.870 58.699 58.200 -0.619 0.000 1.061 89 S CB 0.387 62.973 63.200 -1.024 0.000 0.812 89 S HN 0.706 nan 8.310 nan 0.000 0.500 90 E N 4.396 124.544 120.200 -0.087 0.000 2.331 90 E HA -0.247 4.104 4.350 0.001 0.000 0.199 90 E C 1.919 178.488 176.600 -0.052 0.000 1.008 90 E CA 0.923 57.296 56.400 -0.045 0.000 0.843 90 E CB -0.223 29.467 29.700 -0.016 0.000 0.761 90 E HN 0.785 nan 8.360 nan 0.000 0.507 91 R N 0.986 121.416 120.500 -0.118 0.000 2.170 91 R HA -0.148 4.193 4.340 0.001 0.000 0.242 91 R C 2.066 178.422 176.300 0.094 0.000 1.145 91 R CA 1.439 57.457 56.100 -0.137 0.000 0.984 91 R CB -0.150 29.856 30.300 -0.490 0.000 0.869 91 R HN 0.166 nan 8.270 nan 0.000 0.455 92 V N 0.490 120.516 119.914 0.187 0.000 2.261 92 V HA -0.276 3.844 4.120 0.001 0.000 0.246 92 V C 2.390 178.545 176.094 0.103 0.000 1.047 92 V CA 2.141 64.576 62.300 0.225 0.000 1.015 92 V CB -0.624 31.267 31.823 0.114 0.000 0.642 92 V HN 0.571 nan 8.190 nan 0.000 0.446 93 S N -0.353 115.376 115.700 0.048 0.000 2.400 93 S HA -0.341 4.130 4.470 0.001 0.000 0.232 93 S C 1.991 176.612 174.600 0.035 0.000 1.025 93 S CA 1.885 60.102 58.200 0.028 0.000 0.993 93 S CB -0.573 62.633 63.200 0.009 0.000 0.808 93 S HN 0.671 nan 8.310 nan 0.000 0.478 94 Q N 0.933 120.756 119.800 0.038 0.000 2.084 94 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 94 Q C 2.487 178.523 176.000 0.059 0.000 0.978 94 Q CA 1.737 57.561 55.803 0.035 0.000 0.844 94 Q CB -0.241 28.506 28.738 0.014 0.000 0.898 94 Q HN 0.826 nan 8.270 nan 0.000 0.426 95 Q N -0.747 119.115 119.800 0.102 0.000 2.123 95 Q HA -0.132 4.208 4.340 0.001 0.000 0.199 95 Q C 2.162 178.204 176.000 0.071 0.000 0.966 95 Q CA 1.435 57.305 55.803 0.111 0.000 0.845 95 Q CB 0.007 28.862 28.738 0.195 0.000 0.907 95 Q HN 0.488 nan 8.270 nan 0.000 0.439 96 C N 0.878 120.210 119.300 0.052 0.000 2.429 96 C HA -0.090 4.371 4.460 0.001 0.000 0.277 96 C C 2.426 177.426 174.990 0.017 0.000 1.262 96 C CA 0.853 59.885 59.018 0.022 0.000 1.733 96 C CB -0.666 27.078 27.740 0.007 0.000 2.010 96 C HN 0.517 nan 8.230 nan 0.000 0.483 97 K N 0.859 121.276 120.400 0.028 0.000 2.032 97 K HA -0.173 4.147 4.320 0.001 0.000 0.209 97 K C 1.839 178.472 176.600 0.054 0.000 1.048 97 K CA 1.510 57.817 56.287 0.032 0.000 0.927 97 K CB -0.300 32.219 32.500 0.032 0.000 0.712 97 K HN 0.614 nan 8.250 nan 0.000 0.441 98 E N 0.522 120.763 120.200 0.067 0.000 2.265 98 E HA -0.114 4.236 4.350 0.001 0.000 0.196 98 E C 0.700 177.396 176.600 0.160 0.000 0.996 98 E CA 0.592 57.055 56.400 0.105 0.000 0.832 98 E CB -0.032 29.725 29.700 0.094 0.000 0.756 98 E HN 0.295 nan 8.360 nan 0.000 0.491 99 N N 0.093 118.836 118.700 0.071 0.000 2.389 99 N HA 0.167 4.907 4.740 0.001 0.000 0.260 99 N C 0.852 176.169 175.510 -0.322 0.000 1.191 99 N CA -0.076 52.916 53.050 -0.098 0.000 0.885 99 N CB 0.464 38.935 38.487 -0.025 0.000 1.162 99 N HN 0.165 nan 8.380 nan 0.000 0.512 100 M N 0.066 119.610 119.600 -0.092 0.000 2.117 100 M HA -0.207 4.274 4.480 0.001 0.000 0.262 100 M C 2.038 178.274 176.300 -0.106 0.000 1.065 100 M CA 1.714 56.970 55.300 -0.073 0.000 1.114 100 M CB -0.398 32.215 32.600 0.021 0.000 1.361 100 M HN 0.306 nan 8.290 nan 0.000 0.408 101 Y N -0.450 119.882 120.300 0.053 0.000 2.139 101 Y HA -0.230 4.323 4.550 0.005 0.000 0.282 101 Y C 2.216 178.141 175.900 0.043 0.000 1.179 101 Y CA 1.304 59.433 58.100 0.049 0.000 1.161 101 Y CB -1.585 36.911 38.460 0.061 0.000 0.970 101 Y HN 0.153 nan 8.280 nan 0.000 0.511 102 A N 0.862 123.210 122.820 -0.787 0.000 1.930 102 A HA -0.081 4.239 4.320 0.001 0.000 0.217 102 A C 2.339 179.775 177.584 -0.246 0.000 1.175 102 A CA 1.956 53.742 52.037 -0.419 0.000 0.627 102 A CB -1.224 17.440 19.000 -0.559 0.000 0.815 102 A HN 0.398 nan 8.150 nan 0.000 0.443 103 V N -0.304 119.477 119.914 -0.220 0.000 2.427 103 V HA -0.269 3.851 4.120 0.001 0.000 0.248 103 V C 2.675 178.724 176.094 -0.075 0.000 1.051 103 V CA 2.223 64.439 62.300 -0.139 0.000 1.048 103 V CB -0.762 30.993 31.823 -0.114 0.000 0.666 103 V HN 0.685 nan 8.190 nan 0.000 0.456 104 Q N 0.921 120.694 119.800 -0.046 0.000 2.152 104 Q HA -0.232 4.109 4.340 0.001 0.000 0.206 104 Q C 2.277 178.288 176.000 0.018 0.000 0.985 104 Q CA 2.579 58.383 55.803 0.003 0.000 0.863 104 Q CB -0.587 28.174 28.738 0.039 0.000 0.904 104 Q HN 0.824 nan 8.270 nan 0.000 0.422 105 T N -2.033 112.532 114.554 0.019 0.000 2.929 105 T HA -0.097 4.254 4.350 0.001 0.000 0.271 105 T C 1.589 176.317 174.700 0.047 0.000 1.085 105 T CA 0.976 63.099 62.100 0.038 0.000 1.125 105 T CB -0.306 68.587 68.868 0.042 0.000 0.874 105 T HN 0.317 nan 8.240 nan 0.000 0.494 106 L N 1.343 122.583 121.223 0.028 0.000 2.549 106 L HA 0.037 4.378 4.340 0.001 0.000 0.229 106 L C 2.806 179.734 176.870 0.097 0.000 1.158 106 L CA 0.965 55.849 54.840 0.074 0.000 0.842 106 L CB -0.567 41.490 42.059 -0.004 0.000 0.952 106 L HN 0.486 nan 8.230 nan 0.000 0.452 107 K N -0.539 119.897 120.400 0.061 0.000 2.280 107 K HA -0.181 4.140 4.320 0.001 0.000 0.202 107 K C 0.393 177.040 176.600 0.079 0.000 1.047 107 K CA 1.514 57.837 56.287 0.060 0.000 0.942 107 K CB -0.067 32.456 32.500 0.039 0.000 0.739 107 K HN 0.276 nan 8.250 nan 0.000 0.457 108 D N 0.303 120.756 120.400 0.089 0.000 2.368 108 D HA 0.057 4.698 4.640 0.001 0.000 0.218 108 D C -0.429 175.933 176.300 0.103 0.000 1.112 108 D CA -0.290 53.755 54.000 0.076 0.000 0.834 108 D CB -0.217 40.610 40.800 0.045 0.000 0.953 108 D HN 0.129 nan 8.370 nan 0.000 0.505 109 F N 2.326 122.288 119.950 0.020 0.000 2.578 109 F HA 0.045 4.572 4.527 0.001 0.000 0.376 109 F C 0.343 176.166 175.800 0.038 0.000 1.085 109 F CA 0.411 58.434 58.000 0.037 0.000 1.260 109 F CB 0.461 39.493 39.000 0.053 0.000 1.095 109 F HN -0.235 nan 8.300 nan 0.000 0.573 110 Q N 5.742 125.319 119.800 -0.372 0.000 2.347 110 Q HA 0.366 4.707 4.340 0.001 0.000 0.271 110 Q C -1.963 173.925 176.000 -0.188 0.000 1.064 110 Q CA -1.000 54.707 55.803 -0.160 0.000 0.800 110 Q CB 3.044 31.713 28.738 -0.116 0.000 1.304 110 Q HN 0.692 nan 8.270 nan 0.000 0.438 111 Y N 0.798 121.021 120.300 -0.128 0.000 2.333 111 Y HA 0.372 4.922 4.550 0.001 0.000 0.319 111 Y C -2.083 173.763 175.900 -0.090 0.000 1.200 111 Y CA -0.673 57.373 58.100 -0.091 0.000 1.084 111 Y CB 1.193 39.681 38.460 0.046 0.000 1.268 111 Y HN 0.415 nan 8.280 nan 0.000 0.422 112 V N 6.724 126.223 119.914 -0.691 0.000 2.444 112 V HA 0.315 4.436 4.120 0.001 0.000 0.294 112 V C -0.408 175.166 176.094 -0.868 0.000 1.022 112 V CA -0.724 61.203 62.300 -0.621 0.000 0.850 112 V CB 1.471 33.113 31.823 -0.302 0.000 0.992 112 V HN 0.817 nan 8.190 nan 0.000 0.426 113 D N 4.657 124.612 120.400 -0.742 0.000 2.414 113 D HA 0.151 4.791 4.640 0.001 0.000 0.251 113 D C 1.055 177.236 176.300 -0.198 0.000 1.252 113 D CA -0.441 53.291 54.000 -0.447 0.000 0.999 113 D CB 0.796 41.507 40.800 -0.148 0.000 1.093 113 D HN 0.306 nan 8.370 nan 0.000 0.515 114 R N -0.916 119.544 120.500 -0.067 0.000 2.189 114 R HA -0.055 4.286 4.340 0.001 0.000 0.223 114 R C 0.326 176.600 176.300 -0.043 0.000 1.092 114 R CA 0.977 57.053 56.100 -0.039 0.000 0.989 114 R CB -0.165 30.137 30.300 0.005 0.000 0.876 114 R HN 0.490 nan 8.270 nan 0.000 0.457 115 D N -0.294 120.080 120.400 -0.043 0.000 2.324 115 D HA 0.061 4.702 4.640 0.001 0.000 0.235 115 D C 1.107 177.370 176.300 -0.061 0.000 1.095 115 D CA 0.656 54.633 54.000 -0.039 0.000 0.871 115 D CB 0.244 41.029 40.800 -0.024 0.000 0.906 115 D HN 0.376 nan 8.370 nan 0.000 0.522 116 G N 0.946 109.692 108.800 -0.090 0.000 2.168 116 G HA2 -0.353 3.608 3.960 0.001 0.000 0.263 116 G HA3 -0.353 3.608 3.960 0.001 0.000 0.263 116 G C 0.266 175.094 174.900 -0.120 0.000 0.977 116 G CA 0.063 45.100 45.100 -0.104 0.000 0.659 116 G HN 0.347 nan 8.290 nan 0.000 0.533 117 K N 0.782 121.105 120.400 -0.129 0.000 2.276 117 K HA 0.288 4.609 4.320 0.001 0.000 0.283 117 K C -0.440 176.039 176.600 -0.201 0.000 1.044 117 K CA -0.596 55.610 56.287 -0.134 0.000 0.944 117 K CB 0.983 33.421 32.500 -0.103 0.000 1.012 117 K HN 0.131 nan 8.250 nan 0.000 0.472 118 D N 3.486 123.777 120.400 -0.182 0.000 2.359 118 D HA -0.025 4.616 4.640 0.001 0.000 0.250 118 D C 0.515 176.653 176.300 -0.270 0.000 1.264 118 D CA 0.264 54.140 54.000 -0.208 0.000 0.911 118 D CB 0.828 41.543 40.800 -0.142 0.000 1.056 118 D HN 0.351 nan 8.370 nan 0.000 0.499 119 Q N 2.508 122.077 119.800 -0.385 0.000 2.302 119 Q HA 0.045 4.386 4.340 0.001 0.000 0.202 119 Q C 1.938 177.530 176.000 -0.680 0.000 0.936 119 Q CA 0.673 56.043 55.803 -0.721 0.000 0.886 119 Q CB -0.048 28.085 28.738 -1.009 0.000 0.986 119 Q HN 0.634 nan 8.270 nan 0.000 0.487 120 G N 0.939 109.615 108.800 -0.205 0.000 2.448 120 G HA2 -0.204 3.757 3.960 0.001 0.000 0.219 120 G HA3 -0.204 3.757 3.960 0.001 0.000 0.219 120 G C 1.504 176.448 174.900 0.073 0.000 1.127 120 G CA 0.817 46.007 45.100 0.150 0.000 0.766 120 G HN 0.306 nan 8.290 nan 0.000 0.552 121 V N 1.137 121.023 119.914 -0.048 0.000 2.594 121 V HA -0.180 3.940 4.120 0.001 0.000 0.253 121 V C 2.392 178.478 176.094 -0.014 0.000 1.069 121 V CA 2.133 64.420 62.300 -0.022 0.000 1.082 121 V CB -0.423 31.369 31.823 -0.052 0.000 0.680 121 V HN 0.376 nan 8.190 nan 0.000 0.469 122 N N 0.046 118.688 118.700 -0.096 0.000 2.120 122 N HA -0.133 4.608 4.740 0.001 0.000 0.188 122 N C 1.752 177.415 175.510 0.255 0.000 1.024 122 N CA 1.811 54.875 53.050 0.023 0.000 0.852 122 N CB -0.292 38.069 38.487 -0.211 0.000 1.003 122 N HN 0.456 nan 8.380 nan 0.000 0.424 123 V N 1.868 121.866 119.914 0.140 0.000 2.358 123 V HA -0.153 3.967 4.120 0.001 0.000 0.246 123 V C 2.399 178.515 176.094 0.036 0.000 1.047 123 V CA 1.367 63.697 62.300 0.051 0.000 1.035 123 V CB -0.356 31.266 31.823 -0.335 0.000 0.658 123 V HN 0.255 nan 8.190 nan 0.000 0.452 124 R N -0.312 120.232 120.500 0.074 0.000 2.081 124 R HA -0.174 4.166 4.340 0.001 0.000 0.235 124 R C 2.420 178.746 176.300 0.044 0.000 1.131 124 R CA 1.474 57.614 56.100 0.066 0.000 0.960 124 R CB -0.403 29.942 30.300 0.075 0.000 0.856 124 R HN 0.468 nan 8.270 nan 0.000 0.436 125 E N 1.456 121.691 120.200 0.058 0.000 2.038 125 E HA -0.230 4.121 4.350 0.001 0.000 0.195 125 E C 1.818 178.442 176.600 0.040 0.000 1.000 125 E CA 1.550 57.984 56.400 0.057 0.000 0.803 125 E CB 0.059 29.809 29.700 0.084 0.000 0.750 125 E HN -0.016 nan 8.360 nan 0.000 0.448 126 K N 0.391 120.815 120.400 0.041 0.000 2.148 126 K HA -0.014 4.307 4.320 0.001 0.000 0.204 126 K C 1.878 178.422 176.600 -0.094 0.000 1.050 126 K CA 1.323 57.564 56.287 -0.078 0.000 0.942 126 K CB -0.452 31.831 32.500 -0.362 0.000 0.724 126 K HN 0.139 nan 8.250 nan 0.000 0.446 127 A N 0.896 123.675 122.820 -0.068 0.000 1.877 127 A HA -0.187 4.134 4.320 0.001 0.000 0.216 127 A C 1.892 179.455 177.584 -0.035 0.000 1.186 127 A CA 1.868 53.869 52.037 -0.061 0.000 0.620 127 A CB -0.442 18.534 19.000 -0.039 0.000 0.822 127 A HN 0.350 nan 8.150 nan 0.000 0.443 128 K N -0.501 119.891 120.400 -0.014 0.000 2.032 128 K HA -0.170 4.151 4.320 0.001 0.000 0.209 128 K C 2.308 178.902 176.600 -0.011 0.000 1.048 128 K CA 1.553 57.837 56.287 -0.005 0.000 0.927 128 K CB -0.176 32.329 32.500 0.007 0.000 0.712 128 K HN 0.417 nan 8.250 nan 0.000 0.441 129 Q N 0.634 120.425 119.800 -0.015 0.000 2.079 129 Q HA -0.137 4.203 4.340 0.001 0.000 0.200 129 Q C 2.272 178.256 176.000 -0.027 0.000 0.974 129 Q CA 1.032 56.825 55.803 -0.016 0.000 0.840 129 Q CB -0.436 28.293 28.738 -0.014 0.000 0.898 129 Q HN 0.241 nan 8.270 nan 0.000 0.430 130 L N 0.333 121.528 121.223 -0.046 0.000 2.083 130 L HA -0.112 4.228 4.340 0.001 0.000 0.209 130 L C 2.164 179.013 176.870 -0.034 0.000 1.083 130 L CA 1.281 56.091 54.840 -0.049 0.000 0.752 130 L CB -0.551 41.462 42.059 -0.077 0.000 0.899 130 L HN -0.062 nan 8.230 nan 0.000 0.433 131 V N 0.088 119.984 119.914 -0.030 0.000 2.407 131 V HA -0.264 3.856 4.120 0.001 0.000 0.248 131 V C 2.784 178.873 176.094 -0.008 0.000 1.055 131 V CA 1.564 63.854 62.300 -0.017 0.000 1.049 131 V CB -1.220 30.597 31.823 -0.011 0.000 0.662 131 V HN 0.617 nan 8.190 nan 0.000 0.455 132 A N -0.338 122.478 122.820 -0.007 0.000 1.969 132 A HA -0.151 4.169 4.320 0.001 0.000 0.218 132 A C 2.112 179.694 177.584 -0.004 0.000 1.169 132 A CA 1.802 53.838 52.037 -0.003 0.000 0.635 132 A CB -0.444 18.555 19.000 -0.002 0.000 0.810 132 A HN 0.461 nan 8.150 nan 0.000 0.445 133 L N -0.466 120.752 121.223 -0.008 0.000 2.072 133 L HA -0.000 4.340 4.340 0.001 0.000 0.205 133 L C 2.133 179.000 176.870 -0.005 0.000 1.079 133 L CA 1.605 56.440 54.840 -0.008 0.000 0.752 133 L CB -0.527 41.525 42.059 -0.012 0.000 0.906 133 L HN 0.364 nan 8.230 nan 0.000 0.436 134 L N -0.751 120.468 121.223 -0.006 0.000 2.109 134 L HA -0.072 4.268 4.340 0.001 0.000 0.207 134 L C 2.493 179.366 176.870 0.006 0.000 1.086 134 L CA 0.752 55.591 54.840 -0.001 0.000 0.760 134 L CB -0.413 41.643 42.059 -0.005 0.000 0.910 134 L HN 0.191 nan 8.230 nan 0.000 0.437 135 R N -0.400 120.103 120.500 0.006 0.000 2.339 135 R HA -0.038 4.302 4.340 0.001 0.000 0.199 135 R C -0.069 176.237 176.300 0.009 0.000 1.018 135 R CA 0.338 56.445 56.100 0.010 0.000 1.036 135 R CB -0.212 30.095 30.300 0.012 0.000 0.899 135 R HN 0.151 nan 8.270 nan 0.000 0.473 136 D N 0.609 121.012 120.400 0.006 0.000 2.446 136 D HA 0.060 4.700 4.640 0.001 0.000 0.251 136 D C 0.660 176.963 176.300 0.004 0.000 1.137 136 D CA -0.225 53.778 54.000 0.005 0.000 0.890 136 D CB 1.012 41.813 40.800 0.002 0.000 1.071 136 D HN -0.200 nan 8.370 nan 0.000 0.528 137 E N 1.926 122.129 120.200 0.006 0.000 2.085 137 E HA -0.158 4.193 4.350 0.001 0.000 0.194 137 E C 0.813 177.416 176.600 0.005 0.000 0.994 137 E CA 1.048 57.451 56.400 0.006 0.000 0.801 137 E CB 0.340 30.044 29.700 0.007 0.000 0.743 137 E HN 0.615 nan 8.360 nan 0.000 0.453 138 D N 0.077 120.479 120.400 0.004 0.000 2.123 138 D HA -0.127 4.514 4.640 0.001 0.000 0.200 138 D C 2.080 178.381 176.300 0.002 0.000 0.976 138 D CA 0.669 54.671 54.000 0.003 0.000 0.831 138 D CB -0.154 40.647 40.800 0.002 0.000 0.974 138 D HN 0.120 nan 8.370 nan 0.000 0.469 139 R N 0.755 121.256 120.500 0.001 0.000 2.081 139 R HA -0.082 4.259 4.340 0.001 0.000 0.235 139 R C 2.548 178.849 176.300 0.002 0.000 1.131 139 R CA 0.714 56.813 56.100 -0.001 0.000 0.960 139 R CB -0.315 29.984 30.300 -0.003 0.000 0.856 139 R HN 0.114 nan 8.270 nan 0.000 0.436 140 L N 0.293 121.517 121.223 0.002 0.000 2.013 140 L HA -0.216 4.125 4.340 0.001 0.000 0.212 140 L C 2.928 179.801 176.870 0.005 0.000 1.073 140 L CA 1.831 56.672 54.840 0.002 0.000 0.753 140 L CB -0.467 41.593 42.059 0.002 0.000 0.890 140 L HN 0.274 nan 8.230 nan 0.000 0.432 141 R N 0.123 120.627 120.500 0.006 0.000 2.092 141 R HA -0.161 4.180 4.340 0.001 0.000 0.231 141 R C 2.145 178.455 176.300 0.015 0.000 1.119 141 R CA 1.395 57.501 56.100 0.009 0.000 0.970 141 R CB -0.020 30.284 30.300 0.008 0.000 0.864 141 R HN 0.420 nan 8.270 nan 0.000 0.440 142 E N -0.112 120.096 120.200 0.014 0.000 2.106 142 E HA -0.161 4.190 4.350 0.001 0.000 0.192 142 E C 1.851 178.477 176.600 0.043 0.000 0.984 142 E CA 0.873 57.286 56.400 0.021 0.000 0.806 142 E CB 0.120 29.822 29.700 0.005 0.000 0.750 142 E HN 0.342 nan 8.360 nan 0.000 0.458 143 E N 0.641 120.862 120.200 0.034 0.000 2.106 143 E HA -0.137 4.214 4.350 0.001 0.000 0.192 143 E C 2.055 178.687 176.600 0.053 0.000 0.984 143 E CA 0.728 57.163 56.400 0.058 0.000 0.806 143 E CB -0.074 29.642 29.700 0.027 0.000 0.750 143 E HN 0.234 nan 8.360 nan 0.000 0.458 144 R N 0.515 121.028 120.500 0.021 0.000 2.092 144 R HA -0.000 4.340 4.340 0.001 0.000 0.231 144 R C 2.373 178.679 176.300 0.010 0.000 1.119 144 R CA 1.006 57.107 56.100 0.002 0.000 0.970 144 R CB -0.264 30.035 30.300 -0.002 0.000 0.864 144 R HN 0.073 nan 8.270 nan 0.000 0.440 145 A N 0.622 123.461 122.820 0.032 0.000 1.902 145 A HA -0.243 4.078 4.320 0.001 0.000 0.217 145 A C 1.943 179.558 177.584 0.051 0.000 1.181 145 A CA 1.859 53.917 52.037 0.036 0.000 0.623 145 A CB -0.682 18.344 19.000 0.043 0.000 0.818 145 A HN 0.406 nan 8.150 nan 0.000 0.443 146 H N -0.081 118.981 119.070 -0.014 0.000 2.389 146 H HA 0.134 4.691 4.556 0.001 0.000 0.299 146 H C 2.068 177.386 175.328 -0.017 0.000 1.081 146 H CA 1.655 57.696 56.048 -0.012 0.000 1.345 146 H CB -0.285 29.471 29.762 -0.010 0.000 1.393 146 H HN 0.361 nan 8.280 nan 0.000 0.520 147 A N 0.459 123.200 122.820 -0.131 0.000 1.930 147 A HA -0.075 4.246 4.320 0.001 0.000 0.217 147 A C 2.347 179.843 177.584 -0.146 0.000 1.175 147 A CA 1.466 53.389 52.037 -0.190 0.000 0.627 147 A CB -0.813 18.105 19.000 -0.137 0.000 0.815 147 A HN 0.475 nan 8.150 nan 0.000 0.443 148 L N -0.679 120.493 121.223 -0.084 0.000 2.109 148 L HA -0.048 4.293 4.340 0.001 0.000 0.207 148 L C 2.095 178.927 176.870 -0.064 0.000 1.086 148 L CA 1.863 56.669 54.840 -0.057 0.000 0.760 148 L CB -0.441 41.602 42.059 -0.026 0.000 0.910 148 L HN 0.110 nan 8.230 nan 0.000 0.437 149 K N -0.581 119.777 120.400 -0.070 0.000 2.074 149 K HA -0.140 4.181 4.320 0.001 0.000 0.209 149 K C 1.987 178.533 176.600 -0.089 0.000 1.048 149 K CA 1.936 58.190 56.287 -0.056 0.000 0.926 149 K CB -0.714 31.779 32.500 -0.011 0.000 0.713 149 K HN 0.432 nan 8.250 nan 0.000 0.444 150 T N 1.203 115.651 114.554 -0.175 0.000 2.708 150 T HA -0.104 4.247 4.350 0.001 0.000 0.266 150 T C 1.905 176.557 174.700 -0.080 0.000 1.037 150 T CA 1.351 63.360 62.100 -0.151 0.000 1.146 150 T CB -0.030 68.697 68.868 -0.233 0.000 0.865 150 T HN 0.281 nan 8.240 nan 0.000 0.435 151 K N 0.869 121.226 120.400 -0.072 0.000 2.103 151 K HA -0.113 4.207 4.320 0.001 0.000 0.207 151 K C 2.449 179.032 176.600 -0.028 0.000 1.048 151 K CA 1.324 57.588 56.287 -0.038 0.000 0.930 151 K CB -0.109 32.372 32.500 -0.031 0.000 0.716 151 K HN 0.457 nan 8.250 nan 0.000 0.444 152 E N 0.688 120.869 120.200 -0.031 0.000 2.077 152 E HA -0.212 4.138 4.350 0.001 0.000 0.193 152 E C 2.009 178.600 176.600 -0.016 0.000 0.989 152 E CA 1.181 57.569 56.400 -0.020 0.000 0.800 152 E CB 0.060 29.749 29.700 -0.018 0.000 0.746 152 E HN 0.175 nan 8.360 nan 0.000 0.452 153 K N 0.966 121.355 120.400 -0.018 0.000 2.057 153 K HA -0.102 4.219 4.320 0.001 0.000 0.207 153 K C 1.844 178.439 176.600 -0.007 0.000 1.049 153 K CA 0.889 57.170 56.287 -0.010 0.000 0.931 153 K CB -0.022 32.472 32.500 -0.009 0.000 0.714 153 K HN 0.069 nan 8.250 nan 0.000 0.440 154 L N 0.116 121.333 121.223 -0.010 0.000 2.633 154 L HA -0.044 4.297 4.340 0.001 0.000 0.235 154 L C 1.898 178.766 176.870 -0.003 0.000 1.163 154 L CA 0.520 55.358 54.840 -0.004 0.000 0.859 154 L CB -0.189 41.869 42.059 -0.002 0.000 0.973 154 L HN 0.298 nan 8.230 nan 0.000 0.451 155 A N -0.254 122.562 122.820 -0.006 0.000 2.127 155 A HA -0.027 4.294 4.320 0.001 0.000 0.204 155 A C 2.194 179.775 177.584 -0.004 0.000 1.243 155 A CA 0.057 52.090 52.037 -0.005 0.000 0.887 155 A CB 0.009 19.005 19.000 -0.008 0.000 0.933 155 A HN 0.446 nan 8.150 nan 0.000 0.479 156 Q N 0.464 120.261 119.800 -0.004 0.000 2.297 156 Q HA -0.058 4.282 4.340 0.001 0.000 0.204 156 Q C 0.584 176.583 176.000 -0.001 0.000 0.962 156 Q CA 1.612 57.413 55.803 -0.003 0.000 0.879 156 Q CB -0.624 28.112 28.738 -0.002 0.000 0.947 156 Q HN 0.449 nan 8.270 nan 0.000 0.462 157 T N -1.555 112.999 114.554 -0.001 0.000 3.326 157 T HA 0.800 5.150 4.350 0.001 0.000 0.274 157 T C -0.302 174.399 174.700 0.001 0.000 1.608 157 T CA -0.082 62.019 62.100 0.001 0.000 1.433 157 T CB 0.835 69.704 68.868 0.002 0.000 1.034 157 T HN 0.422 nan 8.240 nan 0.000 0.694 158 A N 0.000 122.820 122.820 0.000 0.000 2.254 158 A HA 0.000 4.321 4.320 0.001 0.000 0.244 158 A CA 0.000 52.037 52.037 0.001 0.000 0.836 158 A CB 0.000 19.000 19.000 0.001 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486