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 2zcy_1_S DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.419 175.510 -0.151 0.000 1.280 2 N CA 0.000 52.772 53.050 -0.464 0.000 0.885 2 N CB 0.000 38.310 38.487 -0.295 0.000 1.341 5 R N 1.214 121.406 120.500 -0.514 0.000 2.234 5 R HA -0.334 4.006 4.340 0.000 0.000 0.262 5 R C 1.565 177.633 176.300 -0.387 0.000 1.150 5 R CA 2.709 58.380 56.100 -0.715 0.000 0.981 5 R CB -1.004 28.891 30.300 -0.676 0.000 0.899 5 R HN 0.600 nan 8.270 nan 0.000 0.458 6 N N 0.136 118.711 118.700 -0.209 0.000 2.334 6 N HA -0.160 4.580 4.740 0.000 0.000 0.187 6 N C 0.864 176.263 175.510 -0.185 0.000 1.016 6 N CA 1.798 54.761 53.050 -0.145 0.000 0.879 6 N CB -0.153 38.283 38.487 -0.084 0.000 0.965 6 N HN 0.420 nan 8.380 nan 0.000 0.438 7 N N -1.811 116.701 118.700 -0.314 0.000 2.353 7 N HA 0.011 4.751 4.740 0.000 0.000 0.185 7 N C -0.238 174.827 175.510 -0.742 0.000 1.098 7 N CA 0.191 52.911 53.050 -0.550 0.000 0.872 7 N CB 0.300 38.331 38.487 -0.760 0.000 0.970 7 N HN 0.359 nan 8.380 nan 0.000 0.467 8 Y N -0.848 119.397 120.300 -0.092 0.000 2.675 8 Y HA 0.162 4.712 4.550 0.000 0.000 0.248 8 Y C 0.122 176.072 175.900 0.085 0.000 1.161 8 Y CA -0.557 57.545 58.100 0.003 0.000 1.203 8 Y CB 0.364 38.843 38.460 0.033 0.000 1.262 8 Y HN 0.027 nan 8.280 nan 0.000 0.544 9 D N -1.439 119.028 120.400 0.111 0.000 2.538 9 D HA 0.165 4.805 4.640 0.000 0.000 0.231 9 D C 1.567 177.927 176.300 0.100 0.000 1.229 9 D CA 0.082 54.151 54.000 0.114 0.000 0.828 9 D CB -0.032 40.813 40.800 0.075 0.000 1.035 9 D HN 0.240 nan 8.370 nan 0.000 0.495 10 G N 0.323 109.158 108.800 0.058 0.000 2.813 10 G HA2 0.226 4.186 3.960 0.000 0.000 0.209 10 G HA3 0.226 4.186 3.960 0.000 0.000 0.209 10 G C -0.161 174.776 174.900 0.061 0.000 1.150 10 G CA 0.416 45.547 45.100 0.051 0.000 0.785 10 G HN 0.518 nan 8.290 nan 0.000 0.535 11 D N -3.793 116.640 120.400 0.055 0.000 2.769 11 D HA 0.186 4.826 4.640 0.000 0.000 0.309 11 D C 0.350 176.653 176.300 0.004 0.000 1.315 11 D CA -0.134 53.895 54.000 0.049 0.000 0.780 11 D CB -0.037 40.829 40.800 0.111 0.000 1.312 11 D HN -0.114 nan 8.370 nan 0.000 0.437 12 T N -1.938 112.606 114.554 -0.017 0.000 3.107 12 T HA 0.138 4.488 4.350 0.000 0.000 0.249 12 T C 1.100 175.724 174.700 -0.126 0.000 1.096 12 T CA -0.028 62.022 62.100 -0.084 0.000 1.012 12 T CB 0.076 68.894 68.868 -0.083 0.000 0.977 12 T HN 0.238 nan 8.240 nan 0.000 0.527 13 V N 2.007 121.884 119.914 -0.063 0.000 3.421 13 V HA 0.260 4.380 4.120 0.000 0.000 0.316 13 V C -0.089 175.931 176.094 -0.124 0.000 1.347 13 V CA 0.471 62.717 62.300 -0.089 0.000 1.183 13 V CB -0.523 31.302 31.823 0.003 0.000 1.092 13 V HN 0.479 nan 8.190 nan 0.000 0.433 14 T N 0.628 115.099 114.554 -0.138 0.000 2.848 14 T HA 0.495 4.845 4.350 0.000 0.000 0.285 14 T C -0.905 173.728 174.700 -0.112 0.000 0.995 14 T CA -0.193 61.872 62.100 -0.058 0.000 0.970 14 T CB 1.365 70.273 68.868 0.067 0.000 0.976 14 T HN 0.009 nan 8.240 nan 0.000 0.441 15 F N 2.622 122.574 119.950 0.003 0.000 2.385 15 F HA 0.511 5.038 4.527 0.000 0.000 0.336 15 F C 1.277 176.990 175.800 -0.145 0.000 1.100 15 F CA -0.727 57.224 58.000 -0.081 0.000 1.116 15 F CB 1.278 40.227 39.000 -0.084 0.000 1.166 15 F HN 0.555 nan 8.300 nan 0.000 0.511 16 S N 3.001 118.686 115.700 -0.025 0.000 2.617 16 S HA 0.349 4.819 4.470 0.000 0.000 0.269 16 S C -2.087 172.322 174.600 -0.318 0.000 1.292 16 S CA -1.210 56.772 58.200 -0.363 0.000 1.010 16 S CB 1.260 64.328 63.200 -0.221 0.000 0.944 16 S HN 0.389 nan 8.310 nan 0.000 0.536 17 P HA 0.041 nan 4.420 nan 0.000 0.238 17 P C 0.573 177.843 177.300 -0.051 0.000 1.175 17 P CA 0.973 63.979 63.100 -0.157 0.000 0.757 17 P CB -0.593 31.096 31.700 -0.019 0.000 0.839 18 I N -5.036 115.543 120.570 0.014 0.000 4.471 18 I HA -0.315 3.855 4.170 0.000 0.000 0.057 18 I C 1.520 177.653 176.117 0.027 0.000 0.605 18 I CA 0.951 62.258 61.300 0.012 0.000 1.033 18 I CB -2.329 35.674 38.000 0.005 0.000 0.926 18 I HN 0.176 nan 8.210 nan 0.000 0.163 19 G N 2.532 111.252 108.800 -0.132 0.000 2.320 19 G HA2 -0.336 3.624 3.960 0.000 0.000 0.291 19 G HA3 -0.336 3.624 3.960 0.000 0.000 0.291 19 G C 0.244 175.129 174.900 -0.024 0.000 0.994 19 G CA 1.361 46.344 45.100 -0.195 0.000 0.760 19 G HN 0.641 nan 8.290 nan 0.000 0.514 20 R N -1.149 119.296 120.500 -0.092 0.000 2.573 20 R HA 0.727 5.067 4.340 0.000 0.000 0.272 20 R C 0.075 176.194 176.300 -0.301 0.000 1.009 20 R CA -0.856 55.089 56.100 -0.258 0.000 1.059 20 R CB 1.110 31.054 30.300 -0.594 0.000 1.112 20 R HN 0.140 nan 8.270 nan 0.000 0.517 21 L N 3.001 124.014 121.223 -0.350 0.000 2.408 21 L HA 0.272 4.612 4.340 0.000 0.000 0.257 21 L C 0.172 176.814 176.870 -0.379 0.000 1.053 21 L CA -0.378 54.264 54.840 -0.330 0.000 0.922 21 L CB 0.558 42.470 42.059 -0.244 0.000 1.261 21 L HN 0.649 nan 8.230 nan 0.000 0.458 22 F N 0.224 120.018 119.950 -0.260 0.000 2.120 22 F HA -0.231 4.296 4.527 0.000 0.000 0.300 22 F C 2.511 177.848 175.800 -0.772 0.000 1.095 22 F CA 1.285 58.956 58.000 -0.548 0.000 1.249 22 F CB -0.193 38.449 39.000 -0.597 0.000 0.995 22 F HN 0.521 nan 8.300 nan 0.000 0.480 23 Q N 0.203 119.829 119.800 -0.290 0.000 2.135 23 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 23 Q C 2.580 178.518 176.000 -0.104 0.000 0.981 23 Q CA 1.417 57.117 55.803 -0.170 0.000 0.856 23 Q CB -0.871 27.832 28.738 -0.059 0.000 0.902 23 Q HN 0.324 nan 8.270 nan 0.000 0.425 24 V N 0.775 120.615 119.914 -0.123 0.000 2.453 24 V HA -0.205 3.915 4.120 0.000 0.000 0.247 24 V C 2.090 178.158 176.094 -0.044 0.000 1.048 24 V CA 1.629 63.886 62.300 -0.072 0.000 1.049 24 V CB -0.432 31.337 31.823 -0.090 0.000 0.672 24 V HN 0.362 nan 8.190 nan 0.000 0.457 25 E N -0.702 119.446 120.200 -0.087 0.000 2.110 25 E HA -0.205 4.145 4.350 0.000 0.000 0.193 25 E C 2.236 178.929 176.600 0.154 0.000 0.988 25 E CA 1.462 57.865 56.400 0.005 0.000 0.804 25 E CB -0.169 29.532 29.700 0.003 0.000 0.745 25 E HN 0.637 nan 8.360 nan 0.000 0.458 26 Y N 0.383 120.741 120.300 0.096 0.000 2.200 26 Y HA -0.111 4.439 4.550 0.000 0.000 0.290 26 Y C 2.350 178.277 175.900 0.045 0.000 1.137 26 Y CA 0.610 58.752 58.100 0.071 0.000 1.163 26 Y CB -1.139 37.359 38.460 0.063 0.000 0.988 26 Y HN 0.033 nan 8.280 nan 0.000 0.518 27 A N -0.042 122.891 122.820 0.188 0.000 1.877 27 A HA -0.173 4.147 4.320 0.000 0.000 0.216 27 A C 2.242 179.882 177.584 0.092 0.000 1.186 27 A CA 1.517 53.622 52.037 0.114 0.000 0.620 27 A CB -1.123 17.920 19.000 0.073 0.000 0.822 27 A HN 0.332 nan 8.150 nan 0.000 0.443 28 L N -0.186 121.082 121.223 0.075 0.000 2.189 28 L HA -0.182 4.158 4.340 0.000 0.000 0.214 28 L C 2.316 179.227 176.870 0.069 0.000 1.097 28 L CA 2.346 57.215 54.840 0.049 0.000 0.764 28 L CB -0.639 41.439 42.059 0.032 0.000 0.900 28 L HN 0.595 nan 8.230 nan 0.000 0.436 29 E N -0.621 119.641 120.200 0.104 0.000 2.107 29 E HA -0.125 4.225 4.350 0.000 0.000 0.191 29 E C 2.200 178.841 176.600 0.068 0.000 0.982 29 E CA 1.135 57.590 56.400 0.092 0.000 0.809 29 E CB -0.194 29.576 29.700 0.115 0.000 0.756 29 E HN 0.393 nan 8.360 nan 0.000 0.459 30 A N 0.602 123.465 122.820 0.071 0.000 2.032 30 A HA -0.178 4.142 4.320 0.000 0.000 0.221 30 A C 2.222 179.839 177.584 0.055 0.000 1.165 30 A CA 1.546 53.618 52.037 0.058 0.000 0.645 30 A CB -0.722 18.316 19.000 0.064 0.000 0.807 30 A HN 0.389 nan 8.150 nan 0.000 0.453 31 I N -1.201 119.403 120.570 0.057 0.000 2.193 31 I HA -0.214 3.956 4.170 0.000 0.000 0.240 31 I C 2.371 178.517 176.117 0.048 0.000 1.084 31 I CA 1.556 62.889 61.300 0.054 0.000 1.365 31 I CB -0.313 37.715 38.000 0.046 0.000 1.064 31 I HN 0.134 nan 8.210 nan 0.000 0.410 32 K N 0.614 121.041 120.400 0.046 0.000 2.160 32 K HA -0.250 4.070 4.320 0.000 0.000 0.206 32 K C 2.067 178.691 176.600 0.039 0.000 1.047 32 K CA 1.211 57.523 56.287 0.042 0.000 0.930 32 K CB -0.210 32.316 32.500 0.043 0.000 0.720 32 K HN 0.310 nan 8.250 nan 0.000 0.450 33 Q N -0.169 119.653 119.800 0.038 0.000 2.435 33 Q HA 0.029 4.369 4.340 0.000 0.000 0.207 33 Q C 0.461 176.480 176.000 0.032 0.000 0.956 33 Q CA 0.212 56.033 55.803 0.031 0.000 0.917 33 Q CB 0.242 28.996 28.738 0.027 0.000 0.997 33 Q HN 0.287 nan 8.270 nan 0.000 0.497 34 G N 0.118 108.941 108.800 0.039 0.000 2.537 34 G HA2 0.199 4.159 3.960 0.000 0.000 0.273 34 G HA3 0.199 4.159 3.960 0.000 0.000 0.273 34 G C -0.919 174.006 174.900 0.042 0.000 1.189 34 G CA -0.456 44.669 45.100 0.042 0.000 0.881 34 G HN 0.173 nan 8.290 nan 0.000 0.535 35 S N -0.715 115.012 115.700 0.045 0.000 2.549 35 S HA 0.080 4.550 4.470 0.000 0.000 0.286 35 S C 0.640 175.270 174.600 0.050 0.000 1.314 35 S CA -0.560 57.669 58.200 0.048 0.000 1.062 35 S CB 0.691 63.925 63.200 0.056 0.000 0.865 35 S HN 0.821 nan 8.310 nan 0.000 0.498 36 V N 5.064 125.006 119.914 0.046 0.000 2.788 36 V HA 0.408 4.528 4.120 0.000 0.000 0.307 36 V C 0.465 176.587 176.094 0.047 0.000 1.069 36 V CA 1.071 63.398 62.300 0.045 0.000 1.173 36 V CB 1.104 32.950 31.823 0.038 0.000 0.925 36 V HN 1.051 nan 8.190 nan 0.000 0.492 37 T N 4.792 119.376 114.554 0.050 0.000 2.956 37 T HA 0.630 4.980 4.350 0.000 0.000 0.312 37 T C -1.251 173.481 174.700 0.055 0.000 1.151 37 T CA -0.392 61.739 62.100 0.051 0.000 1.024 37 T CB 1.467 70.370 68.868 0.058 0.000 1.140 37 T HN 0.637 nan 8.240 nan 0.000 0.473 38 V N 2.271 122.217 119.914 0.053 0.000 2.960 38 V HA 0.973 5.093 4.120 0.000 0.000 0.315 38 V C 0.612 176.745 176.094 0.066 0.000 1.087 38 V CA -0.614 61.723 62.300 0.062 0.000 0.982 38 V CB 2.105 33.965 31.823 0.061 0.000 1.039 38 V HN 1.145 nan 8.190 nan 0.000 0.437 39 G N 2.385 111.232 108.800 0.078 0.000 2.701 39 G HA2 0.790 4.750 3.960 0.000 0.000 0.300 39 G HA3 0.790 4.750 3.960 0.000 0.000 0.300 39 G C -1.476 173.480 174.900 0.093 0.000 1.410 39 G CA -0.521 44.629 45.100 0.083 0.000 1.014 39 G HN 1.092 nan 8.290 nan 0.000 0.509 40 L N -0.120 121.161 121.223 0.096 0.000 2.671 40 L HA 1.008 5.348 4.340 0.000 0.000 0.259 40 L C -1.130 175.807 176.870 0.113 0.000 1.021 40 L CA -1.494 53.411 54.840 0.108 0.000 0.871 40 L CB 2.558 44.678 42.059 0.101 0.000 1.472 40 L HN 0.848 nan 8.230 nan 0.000 0.410 41 R N 0.380 120.959 120.500 0.131 0.000 2.643 41 R HA 0.730 5.070 4.340 0.000 0.000 0.269 41 R C -0.990 175.393 176.300 0.139 0.000 1.037 41 R CA -0.084 56.097 56.100 0.135 0.000 0.894 41 R CB 1.782 32.162 30.300 0.133 0.000 1.238 41 R HN 0.950 nan 8.270 nan 0.000 0.459 42 S N 0.906 116.685 115.700 0.132 0.000 2.397 42 S HA 0.303 4.773 4.470 0.000 0.000 0.261 42 S C 0.250 174.925 174.600 0.127 0.000 1.151 42 S CA -0.750 57.519 58.200 0.116 0.000 1.022 42 S CB 0.421 63.684 63.200 0.106 0.000 1.187 42 S HN 0.724 nan 8.310 nan 0.000 0.473 43 N N 0.769 119.540 118.700 0.118 0.000 2.282 43 N HA 0.099 4.839 4.740 0.000 0.000 0.185 43 N C 1.226 176.826 175.510 0.150 0.000 1.099 43 N CA 1.188 54.305 53.050 0.112 0.000 0.878 43 N CB 0.238 38.778 38.487 0.087 0.000 0.993 43 N HN 0.846 nan 8.380 nan 0.000 0.481 44 T N -2.846 111.803 114.554 0.158 0.000 3.000 44 T HA 0.189 4.539 4.350 0.000 0.000 0.248 44 T C 0.318 174.891 174.700 -0.213 0.000 1.034 44 T CA 0.375 62.508 62.100 0.056 0.000 1.060 44 T CB 0.312 69.281 68.868 0.169 0.000 0.983 44 T HN 0.026 nan 8.240 nan 0.000 0.482 45 H N 0.372 119.449 119.070 0.013 0.000 2.977 45 H HA 0.827 5.383 4.556 0.000 0.000 0.350 45 H C -1.027 174.342 175.328 0.068 0.000 1.238 45 H CA -0.756 55.297 56.048 0.008 0.000 1.124 45 H CB 1.751 31.503 29.762 -0.016 0.000 1.866 45 H HN 0.397 nan 8.280 nan 0.000 0.550 46 A N 1.103 124.048 122.820 0.209 0.000 2.393 46 A HA 0.702 5.022 4.320 0.000 0.000 0.306 46 A C -1.311 176.350 177.584 0.128 0.000 1.050 46 A CA -0.594 51.541 52.037 0.163 0.000 0.724 46 A CB 1.099 20.204 19.000 0.175 0.000 1.248 46 A HN 0.375 nan 8.150 nan 0.000 0.424 47 V N 2.679 122.650 119.914 0.094 0.000 2.823 47 V HA 0.562 4.682 4.120 0.000 0.000 0.312 47 V C -0.610 175.512 176.094 0.046 0.000 1.072 47 V CA -0.448 61.879 62.300 0.045 0.000 0.937 47 V CB 1.881 33.712 31.823 0.013 0.000 1.013 47 V HN 0.806 nan 8.190 nan 0.000 0.430 48 L N 4.021 125.254 121.223 0.017 0.000 2.362 48 L HA 0.773 5.113 4.340 0.000 0.000 0.275 48 L C -1.135 175.733 176.870 -0.002 0.000 0.998 48 L CA -0.739 54.121 54.840 0.033 0.000 0.820 48 L CB 2.184 44.283 42.059 0.067 0.000 1.270 48 L HN 0.368 nan 8.230 nan 0.000 0.415 49 V N 2.018 121.938 119.914 0.010 0.000 2.577 49 V HA 0.856 4.976 4.120 0.000 0.000 0.303 49 V C -0.388 175.716 176.094 0.017 0.000 1.042 49 V CA -0.517 61.780 62.300 -0.006 0.000 0.872 49 V CB 1.696 33.508 31.823 -0.018 0.000 0.998 49 V HN 0.836 nan 8.190 nan 0.000 0.423 50 A N 4.023 126.853 122.820 0.018 0.000 2.475 50 A HA 0.888 5.208 4.320 0.000 0.000 0.301 50 A C -1.438 176.167 177.584 0.034 0.000 1.059 50 A CA -0.656 51.401 52.037 0.034 0.000 0.710 50 A CB 1.766 20.794 19.000 0.046 0.000 1.288 50 A HN 0.903 nan 8.150 nan 0.000 0.408 51 L N 1.706 122.955 121.223 0.044 0.000 2.260 51 L HA 0.437 4.777 4.340 0.000 0.000 0.289 51 L C 0.001 176.922 176.870 0.085 0.000 1.057 51 L CA 0.125 54.997 54.840 0.053 0.000 0.811 51 L CB 0.358 42.447 42.059 0.051 0.000 1.184 51 L HN 0.635 nan 8.230 nan 0.000 0.429 52 K N 5.148 125.617 120.400 0.114 0.000 2.174 52 K HA 0.405 4.725 4.320 0.000 0.000 0.275 52 K C -0.432 176.351 176.600 0.305 0.000 1.015 52 K CA -0.574 55.829 56.287 0.193 0.000 0.933 52 K CB 1.295 33.923 32.500 0.213 0.000 1.025 52 K HN 0.555 nan 8.250 nan 0.000 0.463 53 R N 2.199 122.816 120.500 0.195 0.000 2.664 53 R HA 0.198 4.538 4.340 0.000 0.000 0.286 53 R C -0.734 175.479 176.300 -0.145 0.000 0.967 53 R CA -0.655 55.488 56.100 0.073 0.000 0.933 53 R CB 0.872 31.192 30.300 0.033 0.000 1.146 53 R HN 0.827 nan 8.270 nan 0.000 0.468 54 N N 2.255 120.711 118.700 -0.407 0.000 2.545 54 N HA 0.362 5.102 4.740 0.000 0.000 0.289 54 N C -0.434 174.908 175.510 -0.279 0.000 1.279 54 N CA -0.560 52.150 53.050 -0.566 0.000 0.824 54 N CB 1.593 39.347 38.487 -1.221 0.000 1.395 54 N HN 0.499 nan 8.380 nan 0.000 0.526 55 A N 0.042 122.734 122.820 -0.213 0.000 1.896 55 A HA 0.208 4.528 4.320 0.000 0.000 0.213 55 A C 0.150 177.673 177.584 -0.103 0.000 1.306 55 A CA 1.106 53.071 52.037 -0.120 0.000 0.626 55 A CB -0.642 18.308 19.000 -0.083 0.000 0.994 55 A HN 0.728 nan 8.150 nan 0.000 0.475 56 D N -2.387 117.954 120.400 -0.098 0.000 2.570 56 D HA 0.501 5.141 4.640 0.000 0.000 0.266 56 D C 0.318 176.571 176.300 -0.078 0.000 1.182 56 D CA -0.287 53.673 54.000 -0.065 0.000 1.088 56 D CB 0.478 41.254 40.800 -0.041 0.000 1.186 56 D HN 0.109 nan 8.370 nan 0.000 0.618 57 E N -0.883 119.297 120.200 -0.035 0.000 2.526 57 E HA 0.226 4.576 4.350 0.000 0.000 0.208 57 E C 0.669 177.273 176.600 0.008 0.000 0.997 57 E CA 0.177 56.574 56.400 -0.006 0.000 0.961 57 E CB 0.327 30.038 29.700 0.018 0.000 1.030 57 E HN 0.136 nan 8.360 nan 0.000 0.483 58 L N -0.073 121.145 121.223 -0.008 0.000 2.585 58 L HA 0.235 4.575 4.340 0.000 0.000 0.226 58 L C 1.035 177.902 176.870 -0.005 0.000 1.113 58 L CA 0.151 54.992 54.840 0.001 0.000 0.876 58 L CB -0.097 41.960 42.059 -0.002 0.000 1.072 58 L HN -0.007 nan 8.230 nan 0.000 0.468 59 S N -1.538 114.142 115.700 -0.032 0.000 2.719 59 S HA 0.670 5.140 4.470 0.000 0.000 0.285 59 S C 0.437 175.015 174.600 -0.037 0.000 1.137 59 S CA -0.089 58.084 58.200 -0.046 0.000 1.012 59 S CB 1.390 64.538 63.200 -0.086 0.000 1.134 59 S HN 0.205 nan 8.310 nan 0.000 0.544 64 Q N 4.399 124.256 119.800 0.095 0.000 2.263 64 Q HA 0.126 4.466 4.340 0.000 0.000 0.289 64 Q C -0.076 175.981 176.000 0.094 0.000 1.061 64 Q CA -0.092 55.756 55.803 0.074 0.000 0.927 64 Q CB 0.606 29.369 28.738 0.042 0.000 1.154 64 Q HN 0.548 nan 8.270 nan 0.000 0.378 65 K N 3.460 123.908 120.400 0.079 0.000 2.436 65 K HA 0.035 4.355 4.320 0.000 0.000 0.275 65 K C -0.242 176.399 176.600 0.068 0.000 0.999 65 K CA -0.139 56.192 56.287 0.073 0.000 0.980 65 K CB 0.854 33.390 32.500 0.061 0.000 0.919 65 K HN 0.484 nan 8.250 nan 0.000 0.484 66 K N 2.121 122.561 120.400 0.068 0.000 2.425 66 K HA 0.253 4.573 4.320 0.000 0.000 0.201 66 K C 0.248 176.889 176.600 0.069 0.000 1.128 66 K CA 0.087 56.414 56.287 0.067 0.000 1.000 66 K CB 0.509 33.049 32.500 0.067 0.000 0.961 66 K HN 0.616 nan 8.250 nan 0.000 0.555 67 I N 2.134 122.749 120.570 0.074 0.000 2.404 67 I HA 0.384 4.554 4.170 0.000 0.000 0.293 67 I C -0.442 175.742 176.117 0.112 0.000 0.992 67 I CA -0.839 60.524 61.300 0.104 0.000 1.149 67 I CB 1.610 39.673 38.000 0.106 0.000 1.315 67 I HN -0.202 nan 8.210 nan 0.000 0.446 68 I N 5.639 126.275 120.570 0.110 0.000 2.498 68 I HA 0.338 4.508 4.170 0.000 0.000 0.290 68 I C -0.313 175.788 176.117 -0.027 0.000 1.032 68 I CA -0.825 60.506 61.300 0.052 0.000 1.073 68 I CB 2.198 40.195 38.000 -0.005 0.000 1.251 68 I HN 0.500 nan 8.210 nan 0.000 0.426 69 K N 4.329 124.710 120.400 -0.031 0.000 2.234 69 K HA 0.356 4.676 4.320 0.000 0.000 0.282 69 K C -0.093 176.331 176.600 -0.293 0.000 1.039 69 K CA -0.419 55.697 56.287 -0.285 0.000 0.928 69 K CB 1.355 33.870 32.500 0.025 0.000 1.039 69 K HN 0.812 nan 8.250 nan 0.000 0.470 70 C N 2.707 121.742 119.300 -0.443 0.000 2.935 70 C HA 0.298 4.758 4.460 0.000 0.000 0.308 70 C C 0.227 175.066 174.990 -0.251 0.000 1.263 70 C CA -0.175 58.662 59.018 -0.302 0.000 1.738 70 C CB -0.364 27.182 27.740 -0.323 0.000 2.237 70 C HN 0.915 nan 8.230 nan 0.000 0.600 71 D N -1.302 118.921 120.400 -0.294 0.000 2.769 71 D HA 0.088 4.728 4.640 0.000 0.000 0.309 71 D C -0.006 176.228 176.300 -0.110 0.000 1.315 71 D CA -0.297 53.606 54.000 -0.162 0.000 0.780 71 D CB 0.600 41.302 40.800 -0.163 0.000 1.312 71 D HN -0.220 nan 8.370 nan 0.000 0.437 72 E N -0.535 119.696 120.200 0.052 0.000 2.268 72 E HA -0.139 4.211 4.350 0.000 0.000 0.195 72 E C 1.016 177.728 176.600 0.186 0.000 0.995 72 E CA 1.195 57.668 56.400 0.122 0.000 0.836 72 E CB -0.321 29.460 29.700 0.135 0.000 0.763 72 E HN 0.582 nan 8.360 nan 0.000 0.491 73 H N -2.715 116.382 119.070 0.046 0.000 2.672 73 H HA 0.507 5.063 4.556 0.000 0.000 0.277 73 H C 0.535 175.894 175.328 0.051 0.000 1.074 73 H CA -0.333 55.771 56.048 0.092 0.000 1.173 73 H CB 0.450 30.265 29.762 0.089 0.000 1.558 73 H HN -0.112 nan 8.280 nan 0.000 0.539 74 M N 0.880 120.172 119.600 -0.513 0.000 2.470 74 M HA 0.582 5.062 4.480 0.000 0.000 0.285 74 M C -1.509 174.264 176.300 -0.879 0.000 1.213 74 M CA -0.503 54.467 55.300 -0.550 0.000 0.901 74 M CB 2.530 34.743 32.600 -0.646 0.000 1.718 74 M HN 0.456 nan 8.290 nan 0.000 0.469 75 G N 2.973 111.272 108.800 -0.835 0.000 2.559 75 G HA2 0.694 4.654 3.960 0.000 0.000 0.291 75 G HA3 0.694 4.654 3.960 0.000 0.000 0.291 75 G C -2.246 172.480 174.900 -0.288 0.000 1.424 75 G CA -0.782 43.646 45.100 -1.120 0.000 0.786 75 G HN 1.011 nan 8.290 nan 0.000 0.485 76 L N -1.827 119.334 121.223 -0.103 0.000 2.502 76 L HA 0.990 5.330 4.340 0.000 0.000 0.253 76 L C -0.654 176.271 176.870 0.092 0.000 1.070 76 L CA -0.916 53.938 54.840 0.024 0.000 0.871 76 L CB 1.806 43.838 42.059 -0.045 0.000 1.487 76 L HN 1.018 nan 8.230 nan 0.000 0.408 77 S N 1.026 116.776 115.700 0.083 0.000 2.548 77 S HA 0.812 5.282 4.470 0.000 0.000 0.286 77 S C -0.754 173.890 174.600 0.074 0.000 1.098 77 S CA -0.727 57.523 58.200 0.083 0.000 0.930 77 S CB 1.885 65.136 63.200 0.086 0.000 1.070 77 S HN 0.904 nan 8.310 nan 0.000 0.480 78 L N -0.446 120.819 121.223 0.071 0.000 2.303 78 L HA 1.089 5.429 4.340 0.000 0.000 0.266 78 L C -0.470 176.446 176.870 0.076 0.000 1.011 78 L CA -1.150 53.736 54.840 0.077 0.000 0.818 78 L CB 1.395 43.495 42.059 0.068 0.000 1.326 78 L HN 1.042 nan 8.230 nan 0.000 0.435 79 A N 0.409 123.279 122.820 0.083 0.000 2.497 79 A HA 0.864 5.184 4.320 0.000 0.000 0.280 79 A C -0.011 177.620 177.584 0.077 0.000 1.065 79 A CA 0.278 52.358 52.037 0.073 0.000 0.781 79 A CB 0.389 19.430 19.000 0.069 0.000 1.289 79 A HN 1.975 nan 8.150 nan 0.000 0.415 80 G N 0.443 109.284 108.800 0.069 0.000 2.255 80 G HA2 0.152 4.112 3.960 0.000 0.000 0.216 80 G HA3 0.152 4.112 3.960 0.000 0.000 0.216 80 G C -0.690 174.251 174.900 0.069 0.000 1.307 80 G CA -0.547 44.595 45.100 0.070 0.000 1.162 80 G HN 1.191 nan 8.290 nan 0.000 0.494 81 L N 1.876 123.145 121.223 0.078 0.000 2.638 81 L HA 0.333 4.673 4.340 0.000 0.000 0.273 81 L C 2.235 179.150 176.870 0.074 0.000 1.147 81 L CA 0.381 55.264 54.840 0.072 0.000 0.941 81 L CB 0.572 42.678 42.059 0.080 0.000 1.251 81 L HN 0.961 nan 8.230 nan 0.000 0.479 82 A N 6.262 129.117 122.820 0.057 0.000 1.892 82 A HA -0.129 4.191 4.320 0.000 0.000 0.218 82 A C -0.229 177.388 177.584 0.056 0.000 1.188 82 A CA 1.527 53.596 52.037 0.053 0.000 0.631 82 A CB -1.334 17.691 19.000 0.042 0.000 0.822 82 A HN 0.628 nan 8.150 nan 0.000 0.447 83 P HA -0.150 nan 4.420 nan 0.000 0.214 83 P C 0.538 177.887 177.300 0.081 0.000 1.163 83 P CA 1.595 64.728 63.100 0.055 0.000 0.889 83 P CB -0.169 31.557 31.700 0.044 0.000 0.790 84 D N -0.862 119.607 120.400 0.114 0.000 2.158 84 D HA -0.162 4.478 4.640 0.000 0.000 0.197 84 D C 1.942 178.323 176.300 0.135 0.000 0.995 84 D CA 1.623 55.742 54.000 0.198 0.000 0.846 84 D CB -0.878 40.090 40.800 0.281 0.000 0.941 84 D HN 0.096 nan 8.370 nan 0.000 0.456 85 A N 0.467 123.340 122.820 0.088 0.000 1.969 85 A HA -0.169 4.151 4.320 0.000 0.000 0.218 85 A C 2.156 179.748 177.584 0.014 0.000 1.169 85 A CA 1.482 53.542 52.037 0.039 0.000 0.635 85 A CB -0.427 18.602 19.000 0.047 0.000 0.810 85 A HN 0.159 nan 8.150 nan 0.000 0.445 86 R N -0.390 120.130 120.500 0.034 0.000 2.066 86 R HA -0.064 4.276 4.340 0.000 0.000 0.232 86 R C 1.900 178.216 176.300 0.027 0.000 1.131 86 R CA 1.663 57.778 56.100 0.025 0.000 0.955 86 R CB -0.423 29.897 30.300 0.033 0.000 0.851 86 R HN 0.260 nan 8.270 nan 0.000 0.432 87 V N 1.660 121.607 119.914 0.054 0.000 2.233 87 V HA -0.285 3.835 4.120 0.000 0.000 0.247 87 V C 2.452 178.565 176.094 0.032 0.000 1.050 87 V CA 1.977 64.322 62.300 0.074 0.000 1.010 87 V CB -0.480 31.438 31.823 0.158 0.000 0.637 87 V HN 0.350 nan 8.190 nan 0.000 0.444 88 L N 0.802 121.996 121.223 -0.048 0.000 2.042 88 L HA -0.182 4.158 4.340 0.000 0.000 0.210 88 L C 2.727 179.545 176.870 -0.086 0.000 1.076 88 L CA 1.982 56.722 54.840 -0.166 0.000 0.749 88 L CB -0.810 41.021 42.059 -0.380 0.000 0.893 88 L HN 0.586 nan 8.230 nan 0.000 0.432 89 S N -0.999 114.652 115.700 -0.082 0.000 2.402 89 S HA -0.185 4.285 4.470 0.000 0.000 0.229 89 S C 1.776 176.337 174.600 -0.066 0.000 1.021 89 S CA 1.140 59.286 58.200 -0.090 0.000 0.974 89 S CB -0.525 62.629 63.200 -0.077 0.000 0.800 89 S HN 0.433 nan 8.310 nan 0.000 0.484 90 N N 0.223 118.911 118.700 -0.020 0.000 2.188 90 N HA -0.109 4.631 4.740 0.000 0.000 0.184 90 N C 1.615 177.124 175.510 -0.001 0.000 1.018 90 N CA 1.386 54.431 53.050 -0.009 0.000 0.858 90 N CB -0.277 38.221 38.487 0.019 0.000 0.989 90 N HN 0.671 nan 8.380 nan 0.000 0.426 91 Y N 1.050 121.297 120.300 -0.087 0.000 2.242 91 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 91 Y C 2.173 178.011 175.900 -0.103 0.000 1.137 91 Y CA 0.856 58.901 58.100 -0.091 0.000 1.181 91 Y CB -0.179 38.211 38.460 -0.116 0.000 0.989 91 Y HN -0.018 nan 8.280 nan 0.000 0.527 92 L N 0.816 121.910 121.223 -0.215 0.000 2.217 92 L HA -0.057 4.283 4.340 0.000 0.000 0.211 92 L C 2.256 178.973 176.870 -0.255 0.000 1.107 92 L CA 1.438 56.105 54.840 -0.289 0.000 0.783 92 L CB -0.640 41.301 42.059 -0.196 0.000 0.919 92 L HN 0.129 nan 8.230 nan 0.000 0.442 93 R N -1.197 119.191 120.500 -0.187 0.000 2.075 93 R HA -0.131 4.209 4.340 0.000 0.000 0.232 93 R C 2.187 178.411 176.300 -0.127 0.000 1.126 93 R CA 1.574 57.589 56.100 -0.140 0.000 0.963 93 R CB -0.244 29.998 30.300 -0.096 0.000 0.858 93 R HN 0.520 nan 8.270 nan 0.000 0.435 94 Q N 0.036 119.743 119.800 -0.156 0.000 2.050 94 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 94 Q C 2.160 178.083 176.000 -0.129 0.000 0.980 94 Q CA 1.029 56.759 55.803 -0.122 0.000 0.840 94 Q CB -0.002 28.657 28.738 -0.131 0.000 0.898 94 Q HN 0.260 nan 8.270 nan 0.000 0.424 95 Q N 0.092 119.712 119.800 -0.299 0.000 2.124 95 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 95 Q C 2.240 178.215 176.000 -0.042 0.000 0.977 95 Q CA 1.085 56.756 55.803 -0.220 0.000 0.850 95 Q CB -0.647 27.850 28.738 -0.401 0.000 0.901 95 Q HN 0.438 nan 8.270 nan 0.000 0.429 96 C N 0.801 120.057 119.300 -0.073 0.000 2.453 96 C HA -0.086 4.374 4.460 0.000 0.000 0.277 96 C C 2.557 177.575 174.990 0.046 0.000 1.262 96 C CA 0.555 59.575 59.018 0.002 0.000 1.718 96 C CB -1.242 26.475 27.740 -0.038 0.000 2.031 96 C HN 0.611 nan 8.230 nan 0.000 0.480 97 N N -0.913 117.801 118.700 0.024 0.000 2.120 97 N HA -0.201 4.539 4.740 0.000 0.000 0.188 97 N C 1.780 177.330 175.510 0.067 0.000 1.024 97 N CA 1.439 54.510 53.050 0.035 0.000 0.852 97 N CB -0.251 38.248 38.487 0.019 0.000 1.003 97 N HN 0.669 nan 8.380 nan 0.000 0.424 98 Y N 1.339 121.627 120.300 -0.020 0.000 2.181 98 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 98 Y C 2.849 178.791 175.900 0.071 0.000 1.146 98 Y CA 1.758 59.863 58.100 0.009 0.000 1.164 98 Y CB -0.695 37.766 38.460 0.002 0.000 0.982 98 Y HN -0.034 nan 8.280 nan 0.000 0.515 99 S N -0.997 114.819 115.700 0.194 0.000 2.383 99 S HA -0.199 4.271 4.470 0.000 0.000 0.229 99 S C 2.148 176.800 174.600 0.086 0.000 1.030 99 S CA 1.750 60.056 58.200 0.178 0.000 1.002 99 S CB -0.537 62.745 63.200 0.137 0.000 0.829 99 S HN 0.590 nan 8.310 nan 0.000 0.467 100 S N 1.326 117.041 115.700 0.025 0.000 2.348 100 S HA 0.139 4.609 4.470 0.000 0.000 0.219 100 S C 1.814 176.377 174.600 -0.062 0.000 1.033 100 S CA 1.100 59.297 58.200 -0.004 0.000 0.974 100 S CB -0.525 62.676 63.200 0.002 0.000 0.868 100 S HN 0.448 nan 8.310 nan 0.000 0.459 101 L N 1.190 122.350 121.223 -0.106 0.000 1.990 101 L HA -0.124 4.216 4.340 0.000 0.000 0.213 101 L C 2.353 179.069 176.870 -0.256 0.000 1.072 101 L CA 1.137 55.885 54.840 -0.155 0.000 0.755 101 L CB -0.709 41.263 42.059 -0.145 0.000 0.889 101 L HN 0.201 nan 8.230 nan 0.000 0.432 102 V N -1.545 118.107 119.914 -0.438 0.000 2.407 102 V HA -0.170 3.950 4.120 0.000 0.000 0.245 102 V C 1.629 177.310 176.094 -0.688 0.000 1.041 102 V CA 1.623 63.524 62.300 -0.664 0.000 1.040 102 V CB -0.296 30.865 31.823 -1.104 0.000 0.671 102 V HN 0.275 nan 8.190 nan 0.000 0.455 103 F N -0.838 118.997 119.950 -0.192 0.000 2.682 103 F HA 0.349 4.876 4.527 0.000 0.000 0.308 103 F C 1.145 176.893 175.800 -0.085 0.000 1.093 103 F CA 0.102 58.035 58.000 -0.111 0.000 1.244 103 F CB -0.401 38.549 39.000 -0.084 0.000 1.052 103 F HN 0.159 nan 8.300 nan 0.000 0.573 104 N N 1.797 120.523 118.700 0.044 0.000 2.738 104 N HA -0.255 4.485 4.740 0.000 0.000 0.249 104 N C -0.074 175.455 175.510 0.032 0.000 1.047 104 N CA 0.059 53.117 53.050 0.015 0.000 0.707 104 N CB -0.343 38.143 38.487 -0.001 0.000 0.937 104 N HN 0.379 nan 8.380 nan 0.000 0.545 105 R N 1.096 121.623 120.500 0.045 0.000 2.621 105 R HA 0.295 4.635 4.340 0.000 0.000 0.284 105 R C -1.023 175.260 176.300 -0.028 0.000 0.998 105 R CA -0.731 55.373 56.100 0.006 0.000 0.895 105 R CB 1.049 31.361 30.300 0.021 0.000 1.195 105 R HN 0.068 nan 8.270 nan 0.000 0.450 106 K N 3.218 123.555 120.400 -0.106 0.000 2.322 106 K HA 0.095 4.415 4.320 0.000 0.000 0.283 106 K C -0.258 176.288 176.600 -0.090 0.000 1.042 106 K CA -0.476 55.686 56.287 -0.209 0.000 0.958 106 K CB 0.715 32.885 32.500 -0.551 0.000 0.984 106 K HN 0.312 nan 8.250 nan 0.000 0.473 107 L N 3.563 124.826 121.223 0.068 0.000 2.534 107 L HA 0.049 4.389 4.340 0.000 0.000 0.271 107 L C -0.186 176.750 176.870 0.111 0.000 1.178 107 L CA 0.544 55.434 54.840 0.083 0.000 0.907 107 L CB 0.002 42.112 42.059 0.084 0.000 1.164 107 L HN 0.720 nan 8.230 nan 0.000 0.482 108 A N 4.806 127.626 122.820 0.001 0.000 2.498 108 A HA 0.268 4.588 4.320 0.000 0.000 0.239 108 A C 1.305 178.838 177.584 -0.085 0.000 1.068 108 A CA 0.040 52.047 52.037 -0.050 0.000 0.766 108 A CB 0.313 19.256 19.000 -0.095 0.000 1.003 108 A HN 0.791 nan 8.150 nan 0.000 0.497 109 V N 2.116 121.940 119.914 -0.149 0.000 2.392 109 V HA -0.255 3.865 4.120 0.000 0.000 0.249 109 V C 2.447 178.390 176.094 -0.252 0.000 1.059 109 V CA 2.547 64.735 62.300 -0.187 0.000 1.051 109 V CB -1.051 30.655 31.823 -0.194 0.000 0.658 109 V HN 1.116 nan 8.190 nan 0.000 0.455 110 E N 0.568 120.566 120.200 -0.337 0.000 2.118 110 E HA -0.293 4.057 4.350 0.000 0.000 0.195 110 E C 2.276 178.646 176.600 -0.382 0.000 0.992 110 E CA 1.716 57.903 56.400 -0.355 0.000 0.804 110 E CB -0.138 29.397 29.700 -0.275 0.000 0.741 110 E HN 0.512 nan 8.360 nan 0.000 0.458 111 R N 0.141 120.547 120.500 -0.158 0.000 2.062 111 R HA 0.020 4.360 4.340 0.000 0.000 0.229 111 R C 2.221 178.495 176.300 -0.043 0.000 1.128 111 R CA 1.486 57.583 56.100 -0.006 0.000 0.960 111 R CB -0.599 29.706 30.300 0.009 0.000 0.855 111 R HN 0.227 nan 8.270 nan 0.000 0.432 112 A N 0.060 122.828 122.820 -0.087 0.000 1.917 112 A HA -0.129 4.191 4.320 0.000 0.000 0.219 112 A C 2.364 179.897 177.584 -0.085 0.000 1.182 112 A CA 1.934 53.918 52.037 -0.088 0.000 0.633 112 A CB -1.557 17.371 19.000 -0.120 0.000 0.819 112 A HN 0.584 nan 8.150 nan 0.000 0.448 113 G N -1.336 107.375 108.800 -0.148 0.000 2.421 113 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 113 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 113 G C 1.466 176.329 174.900 -0.062 0.000 1.171 113 G CA 1.116 46.134 45.100 -0.137 0.000 0.775 113 G HN 0.668 nan 8.290 nan 0.000 0.543 114 H N 0.456 119.528 119.070 0.003 0.000 2.387 114 H HA 0.024 4.580 4.556 0.000 0.000 0.299 114 H C 2.733 178.080 175.328 0.032 0.000 1.099 114 H CA 1.012 57.069 56.048 0.014 0.000 1.315 114 H CB -0.389 29.370 29.762 -0.004 0.000 1.380 114 H HN 0.279 nan 8.280 nan 0.000 0.513 115 L N 0.050 121.366 121.223 0.155 0.000 2.027 115 L HA -0.166 4.174 4.340 0.000 0.000 0.206 115 L C 2.719 179.674 176.870 0.143 0.000 1.074 115 L CA 0.779 55.715 54.840 0.160 0.000 0.745 115 L CB -0.528 41.628 42.059 0.162 0.000 0.898 115 L HN 0.145 nan 8.230 nan 0.000 0.433 116 L N -0.715 120.554 121.223 0.078 0.000 2.012 116 L HA -0.326 4.014 4.340 0.000 0.000 0.210 116 L C 2.988 179.896 176.870 0.063 0.000 1.073 116 L CA 1.515 56.316 54.840 -0.064 0.000 0.748 116 L CB -0.744 41.146 42.059 -0.281 0.000 0.891 116 L HN 0.536 nan 8.230 nan 0.000 0.431 117 C N 0.762 120.162 119.300 0.166 0.000 2.393 117 C HA -0.240 4.220 4.460 0.000 0.000 0.276 117 C C 2.471 177.534 174.990 0.122 0.000 1.215 117 C CA 1.659 60.795 59.018 0.198 0.000 1.743 117 C CB -0.831 27.007 27.740 0.163 0.000 2.044 117 C HN 0.556 nan 8.230 nan 0.000 0.464 118 D N 0.071 120.522 120.400 0.085 0.000 2.178 118 D HA -0.127 4.513 4.640 0.000 0.000 0.201 118 D C 2.203 178.507 176.300 0.008 0.000 0.980 118 D CA 1.205 55.233 54.000 0.047 0.000 0.842 118 D CB -0.532 40.293 40.800 0.042 0.000 0.948 118 D HN 0.689 nan 8.370 nan 0.000 0.472 119 K N 0.574 120.944 120.400 -0.050 0.000 2.062 119 K HA -0.017 4.303 4.320 0.000 0.000 0.205 119 K C 1.997 178.592 176.600 -0.009 0.000 1.051 119 K CA 0.970 57.164 56.287 -0.156 0.000 0.941 119 K CB 0.075 32.279 32.500 -0.492 0.000 0.719 119 K HN 0.006 nan 8.250 nan 0.000 0.440 120 A N 1.246 124.100 122.820 0.058 0.000 1.873 120 A HA -0.200 4.120 4.320 0.000 0.000 0.215 120 A C 2.118 179.807 177.584 0.175 0.000 1.186 120 A CA 1.334 53.505 52.037 0.223 0.000 0.616 120 A CB -0.702 18.492 19.000 0.323 0.000 0.823 120 A HN 0.414 nan 8.150 nan 0.000 0.442 121 Q N 0.368 120.229 119.800 0.101 0.000 2.197 121 Q HA -0.235 4.105 4.340 0.000 0.000 0.207 121 Q C 1.766 177.790 176.000 0.041 0.000 0.984 121 Q CA 2.069 57.906 55.803 0.058 0.000 0.869 121 Q CB -0.235 28.529 28.738 0.043 0.000 0.906 121 Q HN 0.737 nan 8.270 nan 0.000 0.426 122 K N -0.008 120.418 120.400 0.043 0.000 2.209 122 K HA -0.090 4.230 4.320 0.000 0.000 0.204 122 K C 0.991 177.598 176.600 0.012 0.000 1.048 122 K CA 1.238 57.538 56.287 0.022 0.000 0.940 122 K CB -0.090 32.417 32.500 0.012 0.000 0.729 122 K HN 0.362 nan 8.250 nan 0.000 0.451 123 N N 0.392 119.110 118.700 0.031 0.000 2.327 123 N HA -0.008 4.732 4.740 0.000 0.000 0.231 123 N C 0.249 175.741 175.510 -0.029 0.000 1.130 123 N CA 0.271 53.309 53.050 -0.021 0.000 0.845 123 N CB 0.686 39.129 38.487 -0.073 0.000 1.073 123 N HN 0.168 nan 8.380 nan 0.000 0.496 124 T N -4.029 110.511 114.554 -0.024 0.000 3.130 124 T HA 0.082 4.432 4.350 0.000 0.000 0.288 124 T C 0.975 175.626 174.700 -0.081 0.000 0.936 124 T CA -0.251 61.817 62.100 -0.054 0.000 0.897 124 T CB 0.446 69.287 68.868 -0.045 0.000 1.178 124 T HN 0.032 nan 8.240 nan 0.000 0.543 125 Q N 0.401 120.170 119.800 -0.052 0.000 2.126 125 Q HA 0.410 4.750 4.340 0.000 0.000 0.233 125 Q C -0.660 175.327 176.000 -0.022 0.000 0.788 125 Q CA -0.098 55.672 55.803 -0.055 0.000 0.968 125 Q CB 1.149 29.868 28.738 -0.031 0.000 1.163 125 Q HN 0.377 nan 8.270 nan 0.000 0.471 126 S N 0.691 116.388 115.700 -0.005 0.000 2.478 126 S HA 0.264 4.734 4.470 0.000 0.000 0.312 126 S C -1.106 173.533 174.600 0.065 0.000 1.094 126 S CA -0.587 57.630 58.200 0.029 0.000 1.081 126 S CB 0.770 63.977 63.200 0.013 0.000 1.007 126 S HN 0.294 nan 8.310 nan 0.000 0.475 127 Y N 2.650 122.924 120.300 -0.045 0.000 2.805 127 Y HA 0.309 4.859 4.550 0.000 0.000 0.337 127 Y C 1.391 177.267 175.900 -0.040 0.000 1.252 127 Y CA 1.705 59.779 58.100 -0.042 0.000 1.515 127 Y CB -0.093 38.348 38.460 -0.033 0.000 1.305 127 Y HN 0.965 nan 8.280 nan 0.000 0.600 128 G N 2.645 111.104 108.800 -0.569 0.000 2.358 128 G HA2 -0.235 3.725 3.960 0.000 0.000 0.224 128 G HA3 -0.235 3.725 3.960 0.000 0.000 0.224 128 G C 0.576 175.317 174.900 -0.265 0.000 1.073 128 G CA 0.059 44.835 45.100 -0.540 0.000 0.635 128 G HN 1.327 nan 8.290 nan 0.000 0.509 129 G N 0.306 109.004 108.800 -0.170 0.000 2.537 129 G HA2 0.670 4.630 3.960 0.000 0.000 0.273 129 G HA3 0.670 4.630 3.960 0.000 0.000 0.273 129 G C 0.083 174.902 174.900 -0.134 0.000 1.189 129 G CA 0.229 45.243 45.100 -0.144 0.000 0.881 129 G HN 1.126 nan 8.290 nan 0.000 0.535 130 R N 0.732 121.136 120.500 -0.161 0.000 2.803 130 R HA 0.634 4.974 4.340 0.000 0.000 0.276 130 R C -2.994 173.199 176.300 -0.178 0.000 0.978 130 R CA -1.695 54.324 56.100 -0.136 0.000 0.939 130 R CB 1.644 31.871 30.300 -0.121 0.000 1.179 130 R HN 0.234 nan 8.270 nan 0.000 0.472 131 P HA 0.056 nan 4.420 nan 0.000 0.273 131 P C -1.170 176.079 177.300 -0.085 0.000 1.250 131 P CA -0.239 62.830 63.100 -0.052 0.000 0.793 131 P CB 0.231 31.934 31.700 0.006 0.000 1.011 132 Y N -0.682 119.646 120.300 0.046 0.000 2.309 132 Y HA 0.412 4.962 4.550 0.000 0.000 0.327 132 Y C 1.743 177.683 175.900 0.068 0.000 1.172 132 Y CA 0.351 58.494 58.100 0.073 0.000 1.280 132 Y CB 0.268 38.812 38.460 0.141 0.000 1.234 132 Y HN 0.379 nan 8.280 nan 0.000 0.512 133 G N 2.013 110.928 108.800 0.193 0.000 4.178 133 G HA2 0.427 4.387 3.960 0.000 0.000 0.287 133 G HA3 0.427 4.387 3.960 0.000 0.000 0.287 133 G C -1.266 173.721 174.900 0.144 0.000 1.293 133 G CA -0.110 45.070 45.100 0.134 0.000 1.393 133 G HN 0.479 nan 8.290 nan 0.000 0.623 134 V N -0.310 119.717 119.914 0.189 0.000 3.048 134 V HA 0.857 4.977 4.120 0.000 0.000 0.303 134 V C -0.044 176.170 176.094 0.199 0.000 1.214 134 V CA -0.285 62.119 62.300 0.174 0.000 0.984 134 V CB 2.223 34.154 31.823 0.180 0.000 1.054 134 V HN 0.436 nan 8.190 nan 0.000 0.430 135 G N 4.566 113.458 108.800 0.152 0.000 2.389 135 G HA2 0.745 4.705 3.960 0.000 0.000 0.328 135 G HA3 0.745 4.705 3.960 0.000 0.000 0.328 135 G C -1.497 173.535 174.900 0.220 0.000 1.133 135 G CA -0.651 44.540 45.100 0.153 0.000 0.891 135 G HN 0.792 nan 8.290 nan 0.000 0.485 136 L N 0.842 122.250 121.223 0.309 0.000 2.422 136 L HA 0.503 4.843 4.340 0.000 0.000 0.264 136 L C -0.644 176.326 176.870 0.167 0.000 0.984 136 L CA -0.737 54.232 54.840 0.215 0.000 0.819 136 L CB 2.495 44.653 42.059 0.165 0.000 1.330 136 L HN 0.211 nan 8.230 nan 0.000 0.410 137 L N 4.167 125.454 121.223 0.106 0.000 2.319 137 L HA 0.573 4.913 4.340 0.000 0.000 0.281 137 L C -0.849 176.063 176.870 0.071 0.000 1.005 137 L CA -0.427 54.468 54.840 0.091 0.000 0.828 137 L CB 1.860 43.971 42.059 0.087 0.000 1.227 137 L HN 0.470 nan 8.230 nan 0.000 0.415 138 I N 5.003 125.606 120.570 0.055 0.000 2.404 138 I HA 0.471 4.641 4.170 0.000 0.000 0.293 138 I C -0.033 176.119 176.117 0.057 0.000 0.992 138 I CA -0.413 60.901 61.300 0.024 0.000 1.149 138 I CB 1.799 39.780 38.000 -0.031 0.000 1.315 138 I HN 0.452 nan 8.210 nan 0.000 0.446 139 I N 2.140 122.762 120.570 0.086 0.000 2.646 139 I HA 1.063 5.233 4.170 0.000 0.000 0.299 139 I C -0.217 175.981 176.117 0.135 0.000 1.036 139 I CA -0.462 60.924 61.300 0.142 0.000 1.074 139 I CB 2.277 40.396 38.000 0.198 0.000 1.258 139 I HN 0.641 nan 8.210 nan 0.000 0.430 140 G N 2.823 111.732 108.800 0.183 0.000 2.547 140 G HA2 0.450 4.410 3.960 0.000 0.000 0.291 140 G HA3 0.450 4.410 3.960 0.000 0.000 0.291 140 G C -2.698 172.391 174.900 0.315 0.000 1.471 140 G CA -0.574 44.643 45.100 0.195 0.000 0.798 140 G HN 0.674 nan 8.290 nan 0.000 0.504 141 Y N 1.999 122.419 120.300 0.199 0.000 2.326 141 Y HA 0.538 5.088 4.550 0.000 0.000 0.331 141 Y C -0.385 175.638 175.900 0.204 0.000 0.962 141 Y CA -0.698 57.500 58.100 0.163 0.000 1.167 141 Y CB 1.435 39.940 38.460 0.076 0.000 1.148 141 Y HN 0.862 nan 8.280 nan 0.000 0.463 142 D N 2.182 122.490 120.400 -0.153 0.000 2.808 142 D HA 0.262 4.902 4.640 0.000 0.000 0.249 142 D C 0.375 176.525 176.300 -0.249 0.000 1.151 142 D CA -0.530 53.401 54.000 -0.115 0.000 1.089 142 D CB 0.640 41.438 40.800 -0.004 0.000 1.295 142 D HN 0.296 nan 8.370 nan 0.000 0.631 143 K N -0.799 119.517 120.400 -0.141 0.000 2.442 143 K HA -0.000 4.320 4.320 0.000 0.000 0.198 143 K C 0.999 177.536 176.600 -0.105 0.000 1.042 143 K CA 1.125 57.340 56.287 -0.119 0.000 0.958 143 K CB -0.118 32.336 32.500 -0.078 0.000 0.766 143 K HN 0.471 nan 8.250 nan 0.000 0.474 144 S N -1.095 114.569 115.700 -0.059 0.000 2.593 144 S HA 0.328 4.798 4.470 0.000 0.000 0.236 144 S C 0.727 175.256 174.600 -0.118 0.000 0.991 144 S CA -0.056 58.139 58.200 -0.008 0.000 0.963 144 S CB 0.836 64.099 63.200 0.105 0.000 0.865 144 S HN 0.399 nan 8.310 nan 0.000 0.488 145 G N 1.291 109.860 108.800 -0.385 0.000 2.418 145 G HA2 0.278 4.238 3.960 0.000 0.000 0.206 145 G HA3 0.278 4.238 3.960 0.000 0.000 0.206 145 G C -0.246 174.217 174.900 -0.729 0.000 1.202 145 G CA -0.440 44.258 45.100 -0.669 0.000 1.061 145 G HN 1.292 nan 8.290 nan 0.000 0.563 146 A N 0.400 123.032 122.820 -0.314 0.000 2.310 146 A HA 0.806 5.126 4.320 0.000 0.000 0.299 146 A C -0.082 177.223 177.584 -0.466 0.000 1.147 146 A CA -0.064 51.934 52.037 -0.065 0.000 0.818 146 A CB 0.499 19.602 19.000 0.172 0.000 1.096 146 A HN 1.025 nan 8.150 nan 0.000 0.495 147 H N 0.559 119.678 119.070 0.082 0.000 2.980 147 H HA 0.623 5.179 4.556 0.000 0.000 0.367 147 H C -1.744 173.610 175.328 0.044 0.000 1.206 147 H CA -0.614 55.452 56.048 0.030 0.000 1.126 147 H CB 1.872 31.627 29.762 -0.012 0.000 1.838 147 H HN 0.577 nan 8.280 nan 0.000 0.552 148 L N 2.280 123.591 121.223 0.147 0.000 2.470 148 L HA 0.442 4.782 4.340 0.000 0.000 0.268 148 L C -1.972 174.933 176.870 0.058 0.000 0.964 148 L CA -0.524 54.373 54.840 0.097 0.000 0.839 148 L CB 1.531 43.642 42.059 0.086 0.000 1.276 148 L HN 0.338 nan 8.230 nan 0.000 0.403 149 L N 3.612 124.865 121.223 0.050 0.000 2.354 149 L HA 0.623 4.963 4.340 0.000 0.000 0.269 149 L C -0.512 176.394 176.870 0.060 0.000 1.005 149 L CA -0.245 54.615 54.840 0.033 0.000 0.819 149 L CB 2.010 44.074 42.059 0.009 0.000 1.311 149 L HN 0.699 nan 8.230 nan 0.000 0.423 150 E N 2.072 122.309 120.200 0.062 0.000 2.155 150 E HA 0.306 4.656 4.350 0.000 0.000 0.264 150 E C -1.824 174.841 176.600 0.108 0.000 0.886 150 E CA -0.564 55.883 56.400 0.079 0.000 0.752 150 E CB 1.214 30.941 29.700 0.045 0.000 1.133 150 E HN 0.400 nan 8.360 nan 0.000 0.414 151 F N 4.351 124.295 119.950 -0.010 0.000 2.427 151 F HA 0.388 4.915 4.527 0.000 0.000 0.346 151 F C -0.808 174.990 175.800 -0.004 0.000 1.120 151 F CA -0.466 57.523 58.000 -0.017 0.000 1.033 151 F CB 1.147 40.126 39.000 -0.034 0.000 1.126 151 F HN 0.309 nan 8.300 nan 0.000 0.462 152 Q N 7.015 126.282 119.800 -0.888 0.000 2.342 152 Q HA 0.322 4.662 4.340 0.000 0.000 0.267 152 Q C -2.116 173.267 176.000 -1.028 0.000 1.038 152 Q CA -2.279 53.091 55.803 -0.721 0.000 0.832 152 Q CB 1.815 30.362 28.738 -0.318 0.000 1.323 152 Q HN 0.428 nan 8.270 nan 0.000 0.448 153 P HA -0.159 nan 4.420 nan 0.000 0.224 153 P C 0.976 178.195 177.300 -0.135 0.000 1.142 153 P CA 1.304 64.263 63.100 -0.236 0.000 0.778 153 P CB 0.328 32.018 31.700 -0.016 0.000 0.764 154 S N -2.447 113.139 115.700 -0.190 0.000 2.489 154 S HA 0.183 4.653 4.470 0.000 0.000 0.228 154 S C 1.766 176.315 174.600 -0.086 0.000 0.995 154 S CA 0.768 58.906 58.200 -0.104 0.000 0.934 154 S CB -0.925 62.216 63.200 -0.097 0.000 0.771 154 S HN 0.276 nan 8.310 nan 0.000 0.522 155 G N 1.232 109.935 108.800 -0.163 0.000 2.201 155 G HA2 -0.203 3.757 3.960 0.000 0.000 0.212 155 G HA3 -0.203 3.757 3.960 0.000 0.000 0.212 155 G C -0.250 174.623 174.900 -0.045 0.000 0.994 155 G CA -0.261 44.813 45.100 -0.043 0.000 0.644 155 G HN 0.472 nan 8.290 nan 0.000 0.508 156 N N 1.005 119.637 118.700 -0.112 0.000 2.416 156 N HA 0.390 5.130 4.740 0.000 0.000 0.265 156 N C -0.192 175.282 175.510 -0.059 0.000 1.195 156 N CA 0.446 53.458 53.050 -0.064 0.000 0.943 156 N CB 1.723 40.169 38.487 -0.069 0.000 1.115 156 N HN 0.190 nan 8.380 nan 0.000 0.481 157 V N 2.489 122.417 119.914 0.023 0.000 2.448 157 V HA 0.427 4.547 4.120 0.000 0.000 0.295 157 V C 0.225 176.330 176.094 0.019 0.000 1.025 157 V CA -0.461 61.874 62.300 0.059 0.000 0.859 157 V CB 1.947 33.840 31.823 0.117 0.000 0.988 157 V HN 0.547 nan 8.190 nan 0.000 0.431 158 T N 3.792 118.353 114.554 0.011 0.000 2.893 158 T HA 0.410 4.760 4.350 0.000 0.000 0.293 158 T C -0.669 174.022 174.700 -0.015 0.000 1.027 158 T CA -0.537 61.560 62.100 -0.006 0.000 0.988 158 T CB 2.058 70.924 68.868 -0.004 0.000 1.043 158 T HN 0.764 nan 8.240 nan 0.000 0.461 159 E N 2.735 122.913 120.200 -0.037 0.000 2.174 159 E HA 0.608 4.958 4.350 0.000 0.000 0.282 159 E C -1.057 175.494 176.600 -0.083 0.000 0.992 159 E CA -0.465 55.905 56.400 -0.049 0.000 0.803 159 E CB 0.519 30.185 29.700 -0.057 0.000 1.090 159 E HN 0.441 nan 8.360 nan 0.000 0.396 160 L N 2.954 124.129 121.223 -0.080 0.000 2.301 160 L HA 0.345 4.685 4.340 0.000 0.000 0.249 160 L C -0.137 176.652 176.870 -0.134 0.000 1.069 160 L CA -0.945 53.831 54.840 -0.107 0.000 0.865 160 L CB 0.657 42.717 42.059 0.001 0.000 1.467 160 L HN 0.591 nan 8.230 nan 0.000 0.419 161 Y N -0.112 120.210 120.300 0.036 0.000 2.397 161 Y HA 0.422 4.972 4.550 0.000 0.000 0.292 161 Y C 1.124 177.046 175.900 0.038 0.000 1.115 161 Y CA 0.449 58.569 58.100 0.032 0.000 1.208 161 Y CB 0.587 39.057 38.460 0.018 0.000 1.046 161 Y HN 0.593 nan 8.280 nan 0.000 0.552 162 G N -1.871 107.041 108.800 0.188 0.000 2.523 162 G HA2 0.478 4.438 3.960 0.000 0.000 0.291 162 G HA3 0.478 4.438 3.960 0.000 0.000 0.291 162 G C -1.311 173.652 174.900 0.104 0.000 1.450 162 G CA -0.077 45.102 45.100 0.131 0.000 0.790 162 G HN -0.087 nan 8.290 nan 0.000 0.496 163 T N -1.854 112.756 114.554 0.093 0.000 2.652 163 T HA 0.794 5.144 4.350 0.000 0.000 0.303 163 T C -1.652 173.096 174.700 0.079 0.000 1.738 163 T CA 0.733 62.882 62.100 0.080 0.000 0.969 163 T CB 0.986 69.894 68.868 0.066 0.000 1.778 163 T HN 2.394 nan 8.240 nan 0.000 0.494 164 A N 1.193 124.055 122.820 0.070 0.000 2.594 164 A HA 0.883 5.203 4.320 0.000 0.000 0.295 164 A C -1.348 176.270 177.584 0.057 0.000 1.071 164 A CA -0.672 51.405 52.037 0.066 0.000 0.685 164 A CB 1.083 20.124 19.000 0.069 0.000 1.285 164 A HN 1.357 nan 8.150 nan 0.000 0.405 165 I N -1.464 119.140 120.570 0.055 0.000 2.894 165 I HA 0.957 5.127 4.170 0.000 0.000 0.302 165 I C 0.178 176.325 176.117 0.050 0.000 1.188 165 I CA -0.349 60.981 61.300 0.050 0.000 1.014 165 I CB 2.147 40.178 38.000 0.052 0.000 1.242 165 I HN 2.039 nan 8.210 nan 0.000 0.430 166 G N 2.307 111.135 108.800 0.046 0.000 2.384 166 G HA2 0.398 4.358 3.960 0.000 0.000 0.668 166 G HA3 0.398 4.358 3.960 0.000 0.000 0.668 166 G C -0.597 174.328 174.900 0.040 0.000 1.280 166 G CA -0.425 44.702 45.100 0.045 0.000 0.992 166 G HN 1.521 nan 8.290 nan 0.000 0.512 167 A N -0.208 122.635 122.820 0.038 0.000 2.511 167 A HA 0.602 4.922 4.320 0.000 0.000 0.242 167 A C 1.542 179.145 177.584 0.033 0.000 1.069 167 A CA 1.577 53.634 52.037 0.034 0.000 0.763 167 A CB -0.362 18.657 19.000 0.031 0.000 1.001 167 A HN 2.021 nan 8.150 nan 0.000 0.498 168 R N 0.675 121.194 120.500 0.031 0.000 4.000 168 R HA -0.249 4.091 4.340 0.000 0.000 0.362 168 R C 1.548 177.868 176.300 0.034 0.000 1.183 168 R CA 1.137 57.255 56.100 0.030 0.000 1.011 168 R CB -2.615 27.700 30.300 0.026 0.000 1.501 168 R HN 1.127 nan 8.270 nan 0.000 0.553 169 S N 0.162 115.885 115.700 0.038 0.000 2.400 169 S HA -0.292 4.178 4.470 0.000 0.000 0.232 169 S C 1.774 176.403 174.600 0.049 0.000 1.025 169 S CA 1.341 59.567 58.200 0.044 0.000 0.993 169 S CB -0.075 63.152 63.200 0.045 0.000 0.808 169 S HN 0.417 nan 8.310 nan 0.000 0.478 170 Q N 2.234 122.061 119.800 0.045 0.000 2.248 170 Q HA -0.013 4.327 4.340 0.000 0.000 0.208 170 Q C 1.909 177.943 176.000 0.056 0.000 0.984 170 Q CA 1.866 57.698 55.803 0.048 0.000 0.875 170 Q CB -1.373 27.390 28.738 0.041 0.000 0.910 170 Q HN 0.654 nan 8.270 nan 0.000 0.433 171 G N -0.111 108.720 108.800 0.051 0.000 2.511 171 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 171 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 171 G C 1.472 176.423 174.900 0.085 0.000 1.218 171 G CA 1.350 46.483 45.100 0.056 0.000 0.788 171 G HN 0.560 nan 8.290 nan 0.000 0.560 172 A N 0.536 123.403 122.820 0.078 0.000 1.908 172 A HA -0.072 4.248 4.320 0.000 0.000 0.218 172 A C 2.244 179.931 177.584 0.171 0.000 1.181 172 A CA 2.284 54.395 52.037 0.122 0.000 0.627 172 A CB -0.499 18.551 19.000 0.083 0.000 0.818 172 A HN 0.418 nan 8.150 nan 0.000 0.445 173 K N -1.071 119.397 120.400 0.114 0.000 2.103 173 K HA -0.146 4.174 4.320 0.000 0.000 0.207 173 K C 1.987 178.641 176.600 0.089 0.000 1.048 173 K CA 1.854 58.199 56.287 0.096 0.000 0.930 173 K CB -0.251 32.291 32.500 0.071 0.000 0.716 173 K HN 0.494 nan 8.250 nan 0.000 0.444 174 T N -0.161 114.450 114.554 0.096 0.000 2.812 174 T HA -0.157 4.193 4.350 0.000 0.000 0.264 174 T C 1.358 176.109 174.700 0.085 0.000 1.042 174 T CA 1.291 63.438 62.100 0.077 0.000 1.140 174 T CB -0.417 68.496 68.868 0.076 0.000 0.870 174 T HN 0.362 nan 8.240 nan 0.000 0.445 175 Y N 2.053 122.364 120.300 0.020 0.000 2.081 175 Y HA -0.156 4.394 4.550 0.000 0.000 0.280 175 Y C 1.964 177.874 175.900 0.017 0.000 1.163 175 Y CA 1.283 59.393 58.100 0.017 0.000 1.135 175 Y CB -0.654 37.816 38.460 0.017 0.000 0.970 175 Y HN 0.120 nan 8.280 nan 0.000 0.498 176 L N 0.181 121.362 121.223 -0.070 0.000 2.046 176 L HA -0.220 4.120 4.340 0.000 0.000 0.208 176 L C 2.523 179.309 176.870 -0.139 0.000 1.077 176 L CA 1.953 56.703 54.840 -0.151 0.000 0.747 176 L CB -0.673 41.414 42.059 0.047 0.000 0.896 176 L HN 0.284 nan 8.230 nan 0.000 0.432 177 E N -0.298 119.870 120.200 -0.055 0.000 2.333 177 E HA -0.224 4.126 4.350 0.000 0.000 0.198 177 E C 2.301 178.855 176.600 -0.076 0.000 1.007 177 E CA 0.601 56.980 56.400 -0.035 0.000 0.845 177 E CB 0.201 29.903 29.700 0.004 0.000 0.766 177 E HN 0.193 nan 8.360 nan 0.000 0.507 178 R N -0.716 119.703 120.500 -0.136 0.000 2.123 178 R HA 0.049 4.389 4.340 0.000 0.000 0.209 178 R C 1.726 177.901 176.300 -0.208 0.000 1.078 178 R CA 1.266 57.280 56.100 -0.143 0.000 1.028 178 R CB -0.171 30.057 30.300 -0.119 0.000 0.939 178 R HN 0.102 nan 8.270 nan 0.000 0.463 179 T N 2.214 116.552 114.554 -0.361 0.000 3.023 179 T HA -0.012 4.338 4.350 0.000 0.000 0.266 179 T C 1.098 175.666 174.700 -0.220 0.000 1.093 179 T CA -0.150 61.737 62.100 -0.356 0.000 1.129 179 T CB -0.220 68.272 68.868 -0.627 0.000 0.899 179 T HN 0.019 nan 8.240 nan 0.000 0.491 184 G N 1.921 110.786 108.800 0.109 0.000 2.176 184 G HA2 -0.302 3.658 3.960 0.000 0.000 0.252 184 G HA3 -0.302 3.658 3.960 0.000 0.000 0.252 184 G C 0.084 174.978 174.900 -0.010 0.000 1.024 184 G CA 0.500 45.648 45.100 0.081 0.000 0.755 184 G HN 0.672 nan 8.290 nan 0.000 0.507 185 N N -0.256 118.383 118.700 -0.101 0.000 2.751 185 N HA 0.295 5.035 4.740 0.000 0.000 0.238 185 N C -1.037 174.346 175.510 -0.211 0.000 1.351 185 N CA -0.991 51.987 53.050 -0.119 0.000 0.751 185 N CB 1.269 39.724 38.487 -0.053 0.000 1.342 185 N HN 0.017 nan 8.380 nan 0.000 0.540 186 P HA -0.158 nan 4.420 nan 0.000 0.214 186 P C 0.438 177.673 177.300 -0.108 0.000 1.163 186 P CA 1.263 64.159 63.100 -0.340 0.000 0.883 186 P CB 0.329 31.845 31.700 -0.307 0.000 0.788 187 D N -0.278 120.111 120.400 -0.018 0.000 2.228 187 D HA -0.167 4.473 4.640 0.000 0.000 0.203 187 D C 1.931 178.293 176.300 0.103 0.000 0.988 187 D CA 1.012 55.085 54.000 0.122 0.000 0.864 187 D CB -0.148 40.699 40.800 0.078 0.000 0.928 187 D HN 0.264 nan 8.370 nan 0.000 0.469 188 E N 0.508 120.719 120.200 0.018 0.000 2.076 188 E HA -0.003 4.347 4.350 0.000 0.000 0.190 188 E C 2.382 178.991 176.600 0.016 0.000 0.979 188 E CA -0.075 56.338 56.400 0.021 0.000 0.807 188 E CB -0.229 29.471 29.700 -0.000 0.000 0.761 188 E HN 0.320 nan 8.360 nan 0.000 0.454 189 L N 0.693 121.904 121.223 -0.019 0.000 2.056 189 L HA -0.125 4.215 4.340 0.000 0.000 0.207 189 L C 2.361 179.222 176.870 -0.015 0.000 1.078 189 L CA 0.885 55.719 54.840 -0.010 0.000 0.749 189 L CB -0.215 41.828 42.059 -0.028 0.000 0.901 189 L HN 0.127 nan 8.230 nan 0.000 0.433 190 I N -0.327 120.208 120.570 -0.058 0.000 2.226 190 I HA -0.346 3.824 4.170 0.000 0.000 0.245 190 I C 2.481 178.540 176.117 -0.097 0.000 1.100 190 I CA 1.335 62.539 61.300 -0.160 0.000 1.374 190 I CB -0.306 37.437 38.000 -0.428 0.000 1.057 190 I HN 0.235 nan 8.210 nan 0.000 0.413 191 K N 0.908 121.327 120.400 0.031 0.000 2.057 191 K HA -0.147 4.173 4.320 0.000 0.000 0.207 191 K C 2.252 178.886 176.600 0.057 0.000 1.049 191 K CA 1.510 57.851 56.287 0.090 0.000 0.931 191 K CB -0.233 32.339 32.500 0.120 0.000 0.714 191 K HN 0.306 nan 8.250 nan 0.000 0.440 192 A N 0.907 123.768 122.820 0.068 0.000 1.972 192 A HA -0.089 4.231 4.320 0.000 0.000 0.219 192 A C 2.306 179.969 177.584 0.131 0.000 1.169 192 A CA 1.885 53.998 52.037 0.126 0.000 0.635 192 A CB -0.904 18.165 19.000 0.115 0.000 0.810 192 A HN 0.448 nan 8.150 nan 0.000 0.446 193 G N -0.721 108.114 108.800 0.057 0.000 2.394 193 G HA2 -0.032 3.928 3.960 0.000 0.000 0.215 193 G HA3 -0.032 3.928 3.960 0.000 0.000 0.215 193 G C 1.440 176.339 174.900 -0.001 0.000 1.165 193 G CA 1.110 46.233 45.100 0.039 0.000 0.784 193 G HN 0.309 nan 8.290 nan 0.000 0.535 194 V N 0.783 120.680 119.914 -0.029 0.000 2.515 194 V HA -0.121 3.999 4.120 0.000 0.000 0.250 194 V C 2.505 178.552 176.094 -0.079 0.000 1.058 194 V CA 2.086 64.361 62.300 -0.041 0.000 1.064 194 V CB -0.204 31.610 31.823 -0.015 0.000 0.675 194 V HN 0.596 nan 8.190 nan 0.000 0.461 195 E N 0.454 120.592 120.200 -0.103 0.000 2.152 195 E HA -0.149 4.201 4.350 0.000 0.000 0.192 195 E C 2.173 178.439 176.600 -0.556 0.000 0.983 195 E CA 1.109 57.352 56.400 -0.260 0.000 0.818 195 E CB -0.150 29.430 29.700 -0.200 0.000 0.758 195 E HN 0.569 nan 8.360 nan 0.000 0.467 196 A N 1.324 123.920 122.820 -0.374 0.000 1.872 196 A HA -0.115 4.205 4.320 0.000 0.000 0.214 196 A C 2.229 179.730 177.584 -0.139 0.000 1.187 196 A CA 1.106 52.979 52.037 -0.274 0.000 0.614 196 A CB -0.625 18.510 19.000 0.226 0.000 0.826 196 A HN 0.459 nan 8.150 nan 0.000 0.442 197 I N 0.802 121.330 120.570 -0.070 0.000 2.286 197 I HA -0.237 3.933 4.170 0.000 0.000 0.248 197 I C 2.477 178.561 176.117 -0.056 0.000 1.115 197 I CA 1.759 63.038 61.300 -0.035 0.000 1.392 197 I CB -0.044 37.947 38.000 -0.014 0.000 1.065 197 I HN 0.454 nan 8.210 nan 0.000 0.418 198 S N -0.328 115.315 115.700 -0.096 0.000 2.469 198 S HA -0.228 4.242 4.470 0.000 0.000 0.238 198 S C 1.727 176.277 174.600 -0.083 0.000 0.998 198 S CA 0.757 58.907 58.200 -0.082 0.000 0.957 198 S CB -0.383 62.759 63.200 -0.096 0.000 0.764 198 S HN 0.468 nan 8.310 nan 0.000 0.514 199 Q N 1.102 120.834 119.800 -0.112 0.000 2.515 199 Q HA 0.261 4.601 4.340 0.000 0.000 0.212 199 Q C 1.167 177.156 176.000 -0.018 0.000 0.970 199 Q CA 0.518 56.278 55.803 -0.071 0.000 0.941 199 Q CB -0.168 28.526 28.738 -0.074 0.000 0.998 199 Q HN 0.571 nan 8.270 nan 0.000 0.518 200 S N -1.023 114.669 115.700 -0.013 0.000 2.629 200 S HA 0.291 4.761 4.470 0.000 0.000 0.236 200 S C 0.169 174.773 174.600 0.008 0.000 1.010 200 S CA -0.291 57.913 58.200 0.008 0.000 0.981 200 S CB 0.499 63.710 63.200 0.018 0.000 0.919 200 S HN 0.206 nan 8.310 nan 0.000 0.514 201 L N 1.003 122.225 121.223 -0.001 0.000 2.475 201 L HA 0.479 4.819 4.340 0.000 0.000 0.253 201 L C 1.340 178.214 176.870 0.007 0.000 1.198 201 L CA -0.068 54.774 54.840 0.004 0.000 0.814 201 L CB 0.550 42.606 42.059 -0.004 0.000 1.134 201 L HN 0.157 nan 8.230 nan 0.000 0.478 202 R N -0.689 119.818 120.500 0.011 0.000 4.561 202 R HA -0.073 4.267 4.340 0.000 0.000 0.041 202 R C 1.109 177.417 176.300 0.013 0.000 0.784 202 R CA 0.444 56.551 56.100 0.012 0.000 2.141 202 R CB -0.703 29.605 30.300 0.014 0.000 1.281 202 R HN 0.747 nan 8.270 nan 0.000 0.448 203 D N 0.786 121.196 120.400 0.018 0.000 2.137 203 D HA -0.180 4.460 4.640 0.000 0.000 0.193 203 D C 0.421 176.733 176.300 0.020 0.000 0.993 203 D CA 2.177 56.188 54.000 0.020 0.000 0.846 203 D CB 0.126 40.941 40.800 0.026 0.000 0.990 203 D HN 0.448 nan 8.370 nan 0.000 0.448 211 S N 3.920 119.619 115.700 -0.001 0.000 2.619 211 S HA 0.904 5.374 4.470 0.000 0.000 0.280 211 S C -1.338 173.260 174.600 -0.003 0.000 1.150 211 S CA -0.420 57.786 58.200 0.010 0.000 0.978 211 S CB 0.804 64.018 63.200 0.023 0.000 1.041 211 S HN 0.557 nan 8.310 nan 0.000 0.485 212 I N 3.035 123.604 120.570 -0.001 0.000 2.686 212 I HA 0.777 4.947 4.170 0.000 0.000 0.295 212 I C -0.304 175.766 176.117 -0.078 0.000 1.114 212 I CA -0.890 60.390 61.300 -0.033 0.000 1.038 212 I CB 2.208 40.165 38.000 -0.070 0.000 1.238 212 I HN 0.732 nan 8.210 nan 0.000 0.420 213 A N 6.104 128.829 122.820 -0.158 0.000 2.498 213 A HA 0.932 5.252 4.320 0.000 0.000 0.298 213 A C -1.406 175.975 177.584 -0.339 0.000 1.075 213 A CA -0.561 51.237 52.037 -0.400 0.000 0.714 213 A CB 2.143 20.849 19.000 -0.490 0.000 1.299 213 A HN 0.745 nan 8.150 nan 0.000 0.407 214 I N 0.967 121.255 120.570 -0.470 0.000 2.827 214 I HA 0.738 4.908 4.170 0.000 0.000 0.298 214 I C -1.857 174.149 176.117 -0.184 0.000 1.235 214 I CA -0.875 60.304 61.300 -0.202 0.000 1.021 214 I CB 2.085 40.077 38.000 -0.014 0.000 1.259 214 I HN 0.682 nan 8.210 nan 0.000 0.427 215 V N 6.070 126.000 119.914 0.027 0.000 2.971 215 V HA 1.034 5.154 4.120 0.000 0.000 0.309 215 V C -0.492 175.617 176.094 0.025 0.000 1.130 215 V CA 0.460 62.822 62.300 0.104 0.000 0.964 215 V CB 1.841 33.844 31.823 0.301 0.000 1.029 215 V HN 1.068 nan 8.190 nan 0.000 0.427 216 G N 3.397 112.094 108.800 -0.171 0.000 2.488 216 G HA2 0.310 4.270 3.960 0.000 0.000 0.301 216 G HA3 0.310 4.270 3.960 0.000 0.000 0.301 216 G C -0.111 174.155 174.900 -1.056 0.000 1.339 216 G CA 0.078 44.740 45.100 -0.731 0.000 0.803 216 G HN 0.883 nan 8.290 nan 0.000 0.482 217 K N -0.939 118.460 120.400 -1.669 0.000 2.008 217 K HA -0.231 4.089 4.320 0.000 0.000 0.231 217 K C 0.450 176.798 176.600 -0.420 0.000 1.031 217 K CA 2.580 58.198 56.287 -1.115 0.000 0.995 217 K CB -0.071 32.083 32.500 -0.578 0.000 0.747 217 K HN 0.383 nan 8.250 nan 0.000 0.447 218 D N -0.368 119.866 120.400 -0.277 0.000 2.772 218 D HA 0.132 4.772 4.640 0.000 0.000 0.272 218 D C -1.052 175.208 176.300 -0.066 0.000 1.314 218 D CA 0.161 54.099 54.000 -0.103 0.000 0.835 218 D CB 1.212 41.984 40.800 -0.047 0.000 1.080 218 D HN 0.069 nan 8.370 nan 0.000 0.482 219 T N 2.587 117.078 114.554 -0.106 0.000 2.934 219 T HA 0.301 4.651 4.350 0.000 0.000 0.328 219 T C -2.631 172.080 174.700 0.018 0.000 1.068 219 T CA -1.365 60.721 62.100 -0.023 0.000 1.018 219 T CB 2.412 71.283 68.868 0.006 0.000 1.009 219 T HN -0.051 nan 8.240 nan 0.000 0.471 220 P HA 0.131 nan 4.420 nan 0.000 0.271 220 P C 0.021 177.386 177.300 0.108 0.000 1.216 220 P CA -0.594 62.565 63.100 0.099 0.000 0.771 220 P CB 0.486 32.235 31.700 0.082 0.000 0.864 221 F N 4.329 124.278 119.950 -0.001 0.000 2.512 221 F HA 0.024 4.551 4.527 0.000 0.000 0.406 221 F C 0.206 175.956 175.800 -0.083 0.000 0.990 221 F CA 1.155 59.134 58.000 -0.035 0.000 1.137 221 F CB -0.102 38.876 39.000 -0.036 0.000 0.960 221 F HN 0.337 nan 8.300 nan 0.000 0.533 222 T N 4.979 119.190 114.554 -0.571 0.000 2.912 222 T HA 0.690 5.040 4.350 0.000 0.000 0.299 222 T C -0.676 173.505 174.700 -0.865 0.000 1.052 222 T CA -0.934 60.838 62.100 -0.547 0.000 0.996 222 T CB 1.563 70.169 68.868 -0.436 0.000 1.070 222 T HN 0.386 nan 8.240 nan 0.000 0.465 223 I N 2.346 122.545 120.570 -0.619 0.000 2.437 223 I HA 0.510 4.680 4.170 0.000 0.000 0.298 223 I C -0.987 174.830 176.117 -0.501 0.000 0.984 223 I CA -0.732 60.264 61.300 -0.505 0.000 1.214 223 I CB 1.001 38.889 38.000 -0.187 0.000 1.365 223 I HN 0.604 nan 8.210 nan 0.000 0.469 224 Y N 3.550 123.800 120.300 -0.085 0.000 2.376 224 Y HA 0.605 5.155 4.550 0.000 0.000 0.340 224 Y C -0.392 175.490 175.900 -0.030 0.000 0.965 224 Y CA -1.055 57.019 58.100 -0.044 0.000 1.078 224 Y CB 1.403 39.839 38.460 -0.039 0.000 1.193 224 Y HN 0.467 nan 8.280 nan 0.000 0.452 225 D N 0.763 121.252 120.400 0.148 0.000 2.596 225 D HA 0.508 5.148 4.640 0.000 0.000 0.234 225 D C 0.411 176.743 176.300 0.054 0.000 1.181 225 D CA 0.302 54.345 54.000 0.072 0.000 0.856 225 D CB 2.608 43.433 40.800 0.042 0.000 1.498 225 D HN 0.731 nan 8.370 nan 0.000 0.446 226 G N 1.817 110.625 108.800 0.013 0.000 2.566 226 G HA2 -0.360 3.600 3.960 0.000 0.000 0.280 226 G HA3 -0.360 3.600 3.960 0.000 0.000 0.280 226 G C 0.922 175.827 174.900 0.008 0.000 1.225 226 G CA 0.963 46.061 45.100 -0.003 0.000 0.966 226 G HN 0.534 nan 8.290 nan 0.000 0.560 227 E N 0.287 120.489 120.200 0.004 0.000 2.233 227 E HA 0.016 4.366 4.350 0.000 0.000 0.199 227 E C 2.727 179.328 176.600 0.001 0.000 1.004 227 E CA 2.671 59.068 56.400 -0.004 0.000 0.819 227 E CB -0.963 28.733 29.700 -0.006 0.000 0.738 227 E HN 1.401 nan 8.360 nan 0.000 0.478 228 A N 0.934 123.771 122.820 0.030 0.000 2.024 228 A HA -0.129 4.191 4.320 0.000 0.000 0.220 228 A C 2.296 179.897 177.584 0.028 0.000 1.164 228 A CA 1.835 53.892 52.037 0.034 0.000 0.643 228 A CB -0.598 18.488 19.000 0.144 0.000 0.806 228 A HN 0.359 nan 8.150 nan 0.000 0.451 229 V N -4.337 115.625 119.914 0.081 0.000 3.621 229 V HA 0.526 4.646 4.120 0.000 0.000 0.285 229 V C 1.996 178.174 176.094 0.141 0.000 1.346 229 V CA 0.696 63.101 62.300 0.174 0.000 1.104 229 V CB -0.697 31.194 31.823 0.113 0.000 0.913 229 V HN 0.439 nan 8.190 nan 0.000 0.432 230 A N 2.727 125.564 122.820 0.027 0.000 1.917 230 A HA -0.217 4.103 4.320 0.000 0.000 0.219 230 A C 2.144 179.683 177.584 -0.075 0.000 1.182 230 A CA 2.282 54.307 52.037 -0.020 0.000 0.633 230 A CB -0.600 18.376 19.000 -0.041 0.000 0.819 230 A HN 0.722 nan 8.150 nan 0.000 0.448 231 K N -1.076 119.213 120.400 -0.185 0.000 2.585 231 K HA -0.115 4.205 4.320 0.000 0.000 0.194 231 K C 0.267 176.542 176.600 -0.542 0.000 1.037 231 K CA 1.235 57.296 56.287 -0.376 0.000 0.964 231 K CB -0.464 31.727 32.500 -0.514 0.000 0.787 231 K HN 0.652 nan 8.250 nan 0.000 0.488 232 Y N 0.271 120.527 120.300 -0.073 0.000 2.453 232 Y HA 0.373 4.923 4.550 0.000 0.000 0.247 232 Y C 1.070 176.940 175.900 -0.050 0.000 1.124 232 Y CA -0.763 57.300 58.100 -0.062 0.000 1.243 232 Y CB 0.569 38.991 38.460 -0.063 0.000 1.213 232 Y HN -0.127 nan 8.280 nan 0.000 0.523 233 I N 0.000 120.604 120.570 0.057 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.315 61.300 0.025 0.000 1.566 233 I CB 0.000 38.005 38.000 0.009 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494