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 3d29_1_E 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 52.765 53.050 -0.475 0.000 0.885 2 N CB 0.000 38.287 38.487 -0.333 0.000 1.341 5 R N 1.166 121.446 120.500 -0.366 0.000 2.165 5 R HA -0.292 4.048 4.340 0.000 0.000 0.254 5 R C 1.578 177.677 176.300 -0.335 0.000 1.153 5 R CA 2.545 58.264 56.100 -0.634 0.000 0.971 5 R CB -0.871 29.074 30.300 -0.593 0.000 0.878 5 R HN 0.567 nan 8.270 nan 0.000 0.449 6 N N 0.106 118.708 118.700 -0.163 0.000 2.348 6 N HA -0.141 4.599 4.740 0.000 0.000 0.185 6 N C 0.840 176.265 175.510 -0.142 0.000 1.019 6 N CA 1.606 54.591 53.050 -0.108 0.000 0.880 6 N CB -0.095 38.357 38.487 -0.059 0.000 0.965 6 N HN 0.388 nan 8.380 nan 0.000 0.437 7 N N -1.867 116.692 118.700 -0.235 0.000 2.353 7 N HA 0.025 4.765 4.740 0.000 0.000 0.185 7 N C -0.144 174.972 175.510 -0.655 0.000 1.098 7 N CA 0.231 53.007 53.050 -0.456 0.000 0.872 7 N CB 0.295 38.410 38.487 -0.621 0.000 0.970 7 N HN 0.340 nan 8.380 nan 0.000 0.467 8 Y N -0.852 119.385 120.300 -0.106 0.000 2.626 8 Y HA 0.156 4.706 4.550 0.000 0.000 0.248 8 Y C 0.296 176.227 175.900 0.052 0.000 1.147 8 Y CA -0.463 57.624 58.100 -0.021 0.000 1.219 8 Y CB 0.434 38.892 38.460 -0.003 0.000 1.279 8 Y HN 0.041 nan 8.280 nan 0.000 0.541 9 D N -1.386 119.071 120.400 0.094 0.000 2.462 9 D HA 0.135 4.775 4.640 0.000 0.000 0.221 9 D C 1.673 178.018 176.300 0.075 0.000 1.173 9 D CA 0.171 54.222 54.000 0.085 0.000 0.831 9 D CB -0.103 40.714 40.800 0.028 0.000 1.001 9 D HN 0.225 nan 8.370 nan 0.000 0.499 10 G N 0.314 109.140 108.800 0.043 0.000 2.650 10 G HA2 0.175 4.135 3.960 0.000 0.000 0.214 10 G HA3 0.175 4.135 3.960 0.000 0.000 0.214 10 G C -0.158 174.772 174.900 0.051 0.000 1.136 10 G CA 0.563 45.688 45.100 0.041 0.000 0.789 10 G HN 0.543 nan 8.290 nan 0.000 0.536 11 D N -4.160 116.265 120.400 0.042 0.000 2.764 11 D HA 0.190 4.830 4.640 0.000 0.000 0.293 11 D C 0.229 176.524 176.300 -0.008 0.000 1.287 11 D CA -0.448 53.575 54.000 0.037 0.000 0.768 11 D CB 0.002 40.866 40.800 0.106 0.000 1.288 11 D HN -0.176 nan 8.370 nan 0.000 0.426 12 T N -0.785 113.752 114.554 -0.028 0.000 3.129 12 T HA 0.087 4.437 4.350 0.000 0.000 0.251 12 T C 1.148 175.772 174.700 -0.126 0.000 1.117 12 T CA 0.076 62.121 62.100 -0.092 0.000 1.034 12 T CB 0.085 68.897 68.868 -0.093 0.000 0.968 12 T HN 0.257 nan 8.240 nan 0.000 0.526 13 V N 2.162 122.039 119.914 -0.061 0.000 3.421 13 V HA 0.213 4.333 4.120 0.000 0.000 0.316 13 V C 0.010 176.040 176.094 -0.107 0.000 1.347 13 V CA 0.516 62.767 62.300 -0.081 0.000 1.183 13 V CB -0.450 31.376 31.823 0.006 0.000 1.092 13 V HN 0.392 nan 8.190 nan 0.000 0.433 14 T N 0.652 115.133 114.554 -0.121 0.000 2.812 14 T HA 0.496 4.846 4.350 0.000 0.000 0.282 14 T C -0.847 173.798 174.700 -0.092 0.000 0.990 14 T CA -0.192 61.885 62.100 -0.038 0.000 0.960 14 T CB 1.355 70.262 68.868 0.066 0.000 0.948 14 T HN 0.017 nan 8.240 nan 0.000 0.438 15 F N 2.688 122.651 119.950 0.022 0.000 2.385 15 F HA 0.483 5.010 4.527 0.000 0.000 0.336 15 F C 1.317 177.059 175.800 -0.098 0.000 1.100 15 F CA -0.639 57.327 58.000 -0.057 0.000 1.116 15 F CB 1.217 40.179 39.000 -0.064 0.000 1.166 15 F HN 0.574 nan 8.300 nan 0.000 0.511 16 S N 2.975 118.676 115.700 0.002 0.000 2.632 16 S HA 0.346 4.816 4.470 0.000 0.000 0.267 16 S C -2.104 172.306 174.600 -0.316 0.000 1.276 16 S CA -1.215 56.773 58.200 -0.354 0.000 0.998 16 S CB 1.232 64.304 63.200 -0.215 0.000 0.953 16 S HN 0.391 nan 8.310 nan 0.000 0.547 17 P HA 0.053 nan 4.420 nan 0.000 0.247 17 P C 0.653 177.927 177.300 -0.044 0.000 1.215 17 P CA 0.845 63.849 63.100 -0.160 0.000 0.752 17 P CB -0.593 31.089 31.700 -0.029 0.000 0.927 18 I N -5.009 115.571 120.570 0.016 0.000 4.471 18 I HA -0.330 3.840 4.170 0.000 0.000 0.057 18 I C 1.568 177.706 176.117 0.036 0.000 0.605 18 I CA 1.025 62.336 61.300 0.017 0.000 1.033 18 I CB -2.348 35.658 38.000 0.011 0.000 0.926 18 I HN 0.213 nan 8.210 nan 0.000 0.163 19 G N 2.538 111.284 108.800 -0.089 0.000 2.280 19 G HA2 -0.337 3.623 3.960 0.000 0.000 0.282 19 G HA3 -0.337 3.623 3.960 0.000 0.000 0.282 19 G C 0.268 175.203 174.900 0.059 0.000 1.000 19 G CA 1.395 46.428 45.100 -0.113 0.000 0.751 19 G HN 0.618 nan 8.290 nan 0.000 0.515 20 R N -1.159 119.309 120.500 -0.053 0.000 2.573 20 R HA 0.723 5.063 4.340 0.000 0.000 0.272 20 R C 0.121 176.218 176.300 -0.338 0.000 1.009 20 R CA -0.778 55.164 56.100 -0.263 0.000 1.059 20 R CB 1.012 30.938 30.300 -0.623 0.000 1.112 20 R HN 0.156 nan 8.270 nan 0.000 0.517 21 L N 2.949 123.922 121.223 -0.417 0.000 2.384 21 L HA 0.277 4.617 4.340 0.000 0.000 0.261 21 L C 0.116 176.728 176.870 -0.430 0.000 1.024 21 L CA -0.354 54.249 54.840 -0.395 0.000 0.899 21 L CB 0.728 42.597 42.059 -0.316 0.000 1.243 21 L HN 0.646 nan 8.230 nan 0.000 0.449 22 F N 0.247 120.022 119.950 -0.291 0.000 2.134 22 F HA -0.181 4.346 4.527 0.000 0.000 0.299 22 F C 2.490 177.822 175.800 -0.779 0.000 1.097 22 F CA 1.143 58.800 58.000 -0.572 0.000 1.264 22 F CB -0.145 38.472 39.000 -0.639 0.000 1.001 22 F HN 0.529 nan 8.300 nan 0.000 0.479 23 Q N 0.208 119.824 119.800 -0.308 0.000 2.135 23 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 23 Q C 2.569 178.499 176.000 -0.116 0.000 0.981 23 Q CA 1.336 57.027 55.803 -0.187 0.000 0.856 23 Q CB -0.800 27.889 28.738 -0.081 0.000 0.902 23 Q HN 0.313 nan 8.270 nan 0.000 0.425 24 V N 0.825 120.654 119.914 -0.141 0.000 2.379 24 V HA -0.207 3.913 4.120 0.000 0.000 0.245 24 V C 2.089 178.152 176.094 -0.052 0.000 1.044 24 V CA 1.624 63.871 62.300 -0.089 0.000 1.036 24 V CB -0.411 31.344 31.823 -0.114 0.000 0.664 24 V HN 0.362 nan 8.190 nan 0.000 0.453 25 E N -0.691 119.456 120.200 -0.088 0.000 2.072 25 E HA -0.201 4.149 4.350 0.000 0.000 0.191 25 E C 2.243 178.950 176.600 0.179 0.000 0.985 25 E CA 1.422 57.832 56.400 0.016 0.000 0.801 25 E CB -0.174 29.538 29.700 0.020 0.000 0.750 25 E HN 0.628 nan 8.360 nan 0.000 0.452 26 Y N 0.458 120.813 120.300 0.091 0.000 2.224 26 Y HA -0.115 4.436 4.550 0.000 0.000 0.289 26 Y C 2.343 178.267 175.900 0.040 0.000 1.146 26 Y CA 0.584 58.724 58.100 0.066 0.000 1.182 26 Y CB -1.130 37.365 38.460 0.059 0.000 0.983 26 Y HN 0.034 nan 8.280 nan 0.000 0.524 27 A N -0.017 122.911 122.820 0.180 0.000 1.877 27 A HA -0.158 4.162 4.320 0.000 0.000 0.216 27 A C 2.204 179.840 177.584 0.086 0.000 1.186 27 A CA 1.480 53.580 52.037 0.105 0.000 0.620 27 A CB -1.077 17.959 19.000 0.060 0.000 0.822 27 A HN 0.314 nan 8.150 nan 0.000 0.443 28 L N -0.177 121.088 121.223 0.069 0.000 2.189 28 L HA -0.173 4.167 4.340 0.000 0.000 0.214 28 L C 2.320 179.230 176.870 0.067 0.000 1.097 28 L CA 2.208 57.076 54.840 0.047 0.000 0.764 28 L CB -0.764 41.313 42.059 0.030 0.000 0.900 28 L HN 0.562 nan 8.230 nan 0.000 0.436 29 E N -0.428 119.831 120.200 0.100 0.000 2.072 29 E HA -0.143 4.207 4.350 0.000 0.000 0.191 29 E C 2.261 178.899 176.600 0.063 0.000 0.985 29 E CA 1.205 57.657 56.400 0.087 0.000 0.801 29 E CB -0.204 29.558 29.700 0.103 0.000 0.750 29 E HN 0.374 nan 8.360 nan 0.000 0.452 30 A N 0.213 123.073 122.820 0.066 0.000 1.986 30 A HA -0.210 4.110 4.320 0.000 0.000 0.220 30 A C 2.118 179.734 177.584 0.052 0.000 1.171 30 A CA 1.736 53.806 52.037 0.055 0.000 0.640 30 A CB -0.695 18.342 19.000 0.061 0.000 0.811 30 A HN 0.330 nan 8.150 nan 0.000 0.451 31 I N -0.683 119.920 120.570 0.055 0.000 2.252 31 I HA -0.165 4.005 4.170 0.000 0.000 0.245 31 I C 2.220 178.364 176.117 0.046 0.000 1.102 31 I CA 1.643 62.974 61.300 0.052 0.000 1.385 31 I CB -0.275 37.753 38.000 0.046 0.000 1.064 31 I HN 0.087 nan 8.210 nan 0.000 0.414 32 K N 0.165 120.591 120.400 0.044 0.000 2.209 32 K HA -0.190 4.130 4.320 0.000 0.000 0.204 32 K C 2.043 178.665 176.600 0.036 0.000 1.048 32 K CA 0.963 57.275 56.287 0.040 0.000 0.940 32 K CB -0.198 32.327 32.500 0.042 0.000 0.729 32 K HN 0.367 nan 8.250 nan 0.000 0.451 33 Q N -0.264 119.557 119.800 0.035 0.000 2.425 33 Q HA 0.058 4.398 4.340 0.000 0.000 0.204 33 Q C 0.387 176.405 176.000 0.030 0.000 0.933 33 Q CA 0.043 55.863 55.803 0.029 0.000 0.939 33 Q CB 0.328 29.080 28.738 0.024 0.000 1.044 33 Q HN 0.255 nan 8.270 nan 0.000 0.513 34 G N 0.238 109.060 108.800 0.037 0.000 2.537 34 G HA2 0.211 4.171 3.960 0.000 0.000 0.273 34 G HA3 0.211 4.171 3.960 0.000 0.000 0.273 34 G C -0.832 174.092 174.900 0.041 0.000 1.189 34 G CA -0.440 44.684 45.100 0.040 0.000 0.881 34 G HN 0.178 nan 8.290 nan 0.000 0.535 35 S N -0.940 114.786 115.700 0.043 0.000 2.568 35 S HA 0.103 4.573 4.470 0.000 0.000 0.282 35 S C 0.601 175.230 174.600 0.048 0.000 1.338 35 S CA -0.541 57.687 58.200 0.046 0.000 1.045 35 S CB 0.871 64.104 63.200 0.054 0.000 0.873 35 S HN 0.778 nan 8.310 nan 0.000 0.516 36 V N 4.387 124.328 119.914 0.045 0.000 2.843 36 V HA 0.497 4.617 4.120 0.000 0.000 0.305 36 V C 0.408 176.530 176.094 0.047 0.000 1.065 36 V CA 0.737 63.064 62.300 0.045 0.000 1.116 36 V CB 1.295 33.142 31.823 0.039 0.000 0.968 36 V HN 1.033 nan 8.190 nan 0.000 0.487 37 T N 4.809 119.393 114.554 0.050 0.000 2.956 37 T HA 0.610 4.960 4.350 0.000 0.000 0.312 37 T C -1.280 173.453 174.700 0.056 0.000 1.151 37 T CA -0.397 61.734 62.100 0.051 0.000 1.024 37 T CB 1.417 70.320 68.868 0.058 0.000 1.140 37 T HN 0.602 nan 8.240 nan 0.000 0.473 38 V N 2.726 122.672 119.914 0.054 0.000 2.815 38 V HA 0.960 5.080 4.120 0.000 0.000 0.314 38 V C 0.655 176.789 176.094 0.067 0.000 1.064 38 V CA -0.528 61.810 62.300 0.064 0.000 0.952 38 V CB 2.052 33.914 31.823 0.066 0.000 1.020 38 V HN 1.121 nan 8.190 nan 0.000 0.439 39 G N 2.935 111.782 108.800 0.078 0.000 2.701 39 G HA2 0.780 4.740 3.960 0.000 0.000 0.300 39 G HA3 0.780 4.740 3.960 0.000 0.000 0.300 39 G C -1.458 173.497 174.900 0.092 0.000 1.410 39 G CA -0.503 44.647 45.100 0.082 0.000 1.014 39 G HN 1.034 nan 8.290 nan 0.000 0.509 40 L N -0.099 121.181 121.223 0.095 0.000 2.671 40 L HA 1.015 5.355 4.340 0.000 0.000 0.259 40 L C -1.031 175.907 176.870 0.113 0.000 1.021 40 L CA -1.522 53.382 54.840 0.107 0.000 0.871 40 L CB 2.510 44.628 42.059 0.098 0.000 1.472 40 L HN 0.870 nan 8.230 nan 0.000 0.410 41 R N 0.165 120.743 120.500 0.130 0.000 2.710 41 R HA 0.803 5.143 4.340 0.000 0.000 0.270 41 R C -1.129 175.255 176.300 0.139 0.000 1.021 41 R CA -0.088 56.094 56.100 0.137 0.000 0.889 41 R CB 1.712 32.092 30.300 0.133 0.000 1.243 41 R HN 0.952 nan 8.270 nan 0.000 0.464 42 S N 0.069 115.852 115.700 0.138 0.000 2.702 42 S HA 0.378 4.848 4.470 0.000 0.000 0.272 42 S C 0.068 174.745 174.600 0.129 0.000 1.068 42 S CA -0.895 57.377 58.200 0.121 0.000 0.964 42 S CB 0.673 63.942 63.200 0.115 0.000 1.307 42 S HN 0.702 nan 8.310 nan 0.000 0.567 43 N N 0.891 119.663 118.700 0.120 0.000 2.299 43 N HA 0.100 4.840 4.740 0.000 0.000 0.187 43 N C 1.084 176.689 175.510 0.159 0.000 1.099 43 N CA 1.191 54.306 53.050 0.109 0.000 0.867 43 N CB 0.340 38.877 38.487 0.084 0.000 0.974 43 N HN 0.853 nan 8.380 nan 0.000 0.477 44 T N -3.221 111.443 114.554 0.183 0.000 2.955 44 T HA 0.202 4.552 4.350 0.000 0.000 0.251 44 T C 0.256 174.891 174.700 -0.108 0.000 1.002 44 T CA 0.237 62.411 62.100 0.124 0.000 0.970 44 T CB 0.358 69.339 68.868 0.189 0.000 1.091 44 T HN 0.009 nan 8.240 nan 0.000 0.495 45 H N 0.312 119.426 119.070 0.074 0.000 2.985 45 H HA 0.820 5.376 4.556 0.000 0.000 0.360 45 H C -1.043 174.341 175.328 0.095 0.000 1.221 45 H CA -0.569 55.514 56.048 0.058 0.000 1.121 45 H CB 1.903 31.675 29.762 0.018 0.000 1.854 45 H HN 0.402 nan 8.280 nan 0.000 0.551 46 A N 1.271 124.224 122.820 0.220 0.000 2.393 46 A HA 0.717 5.037 4.320 0.000 0.000 0.306 46 A C -1.320 176.341 177.584 0.129 0.000 1.050 46 A CA -0.579 51.558 52.037 0.166 0.000 0.724 46 A CB 1.098 20.202 19.000 0.173 0.000 1.248 46 A HN 0.376 nan 8.150 nan 0.000 0.424 47 V N 2.481 122.453 119.914 0.097 0.000 2.876 47 V HA 0.596 4.716 4.120 0.000 0.000 0.312 47 V C -0.611 175.510 176.094 0.046 0.000 1.085 47 V CA -0.484 61.845 62.300 0.047 0.000 0.945 47 V CB 1.959 33.797 31.823 0.025 0.000 1.017 47 V HN 0.814 nan 8.190 nan 0.000 0.428 48 L N 3.343 124.574 121.223 0.013 0.000 2.386 48 L HA 0.794 5.134 4.340 0.000 0.000 0.271 48 L C -1.206 175.661 176.870 -0.005 0.000 0.993 48 L CA -0.790 54.067 54.840 0.028 0.000 0.819 48 L CB 2.266 44.359 42.059 0.057 0.000 1.294 48 L HN 0.360 nan 8.230 nan 0.000 0.414 49 V N 1.713 121.632 119.914 0.009 0.000 2.638 49 V HA 0.853 4.973 4.120 0.000 0.000 0.306 49 V C -0.421 175.681 176.094 0.014 0.000 1.052 49 V CA -0.509 61.786 62.300 -0.009 0.000 0.885 49 V CB 1.741 33.553 31.823 -0.017 0.000 0.999 49 V HN 0.848 nan 8.190 nan 0.000 0.424 50 A N 3.950 126.778 122.820 0.013 0.000 2.475 50 A HA 0.901 5.221 4.320 0.000 0.000 0.301 50 A C -1.435 176.168 177.584 0.031 0.000 1.059 50 A CA -0.654 51.402 52.037 0.031 0.000 0.710 50 A CB 1.766 20.792 19.000 0.043 0.000 1.288 50 A HN 0.926 nan 8.150 nan 0.000 0.408 51 L N 1.633 122.882 121.223 0.043 0.000 2.255 51 L HA 0.440 4.780 4.340 0.000 0.000 0.289 51 L C -0.123 176.799 176.870 0.086 0.000 1.046 51 L CA 0.047 54.919 54.840 0.053 0.000 0.816 51 L CB 0.430 42.520 42.059 0.051 0.000 1.197 51 L HN 0.607 nan 8.230 nan 0.000 0.427 52 K N 5.445 125.916 120.400 0.117 0.000 2.234 52 K HA 0.350 4.670 4.320 0.000 0.000 0.282 52 K C -0.336 176.453 176.600 0.316 0.000 1.039 52 K CA -0.488 55.917 56.287 0.196 0.000 0.928 52 K CB 1.233 33.864 32.500 0.219 0.000 1.039 52 K HN 0.560 nan 8.250 nan 0.000 0.470 53 R N 2.493 123.099 120.500 0.176 0.000 2.486 53 R HA 0.167 4.507 4.340 0.000 0.000 0.286 53 R C -0.490 175.720 176.300 -0.149 0.000 0.999 53 R CA -0.594 55.544 56.100 0.063 0.000 0.993 53 R CB 0.729 31.044 30.300 0.026 0.000 1.084 53 R HN 0.799 nan 8.270 nan 0.000 0.487 54 N N 2.050 120.511 118.700 -0.399 0.000 2.381 54 N HA 0.298 5.038 4.740 0.000 0.000 0.294 54 N C -0.459 174.877 175.510 -0.291 0.000 1.216 54 N CA -0.568 52.128 53.050 -0.590 0.000 0.803 54 N CB 1.754 39.438 38.487 -1.338 0.000 1.372 54 N HN 0.504 nan 8.380 nan 0.000 0.500 55 A N 0.675 123.365 122.820 -0.216 0.000 1.843 55 A HA 0.142 4.462 4.320 0.000 0.000 0.213 55 A C 0.101 177.621 177.584 -0.106 0.000 1.239 55 A CA 1.244 53.208 52.037 -0.122 0.000 0.606 55 A CB -0.688 18.262 19.000 -0.084 0.000 0.903 55 A HN 0.766 nan 8.150 nan 0.000 0.455 56 D N -2.468 117.870 120.400 -0.103 0.000 2.616 56 D HA 0.518 5.158 4.640 0.000 0.000 0.260 56 D C 0.041 176.293 176.300 -0.079 0.000 1.158 56 D CA -0.385 53.574 54.000 -0.068 0.000 1.085 56 D CB 0.668 41.443 40.800 -0.042 0.000 1.222 56 D HN 0.068 nan 8.370 nan 0.000 0.626 57 E N -0.538 119.642 120.200 -0.033 0.000 2.463 57 E HA 0.208 4.558 4.350 0.000 0.000 0.193 57 E C 0.430 177.036 176.600 0.011 0.000 1.041 57 E CA 0.188 56.587 56.400 -0.002 0.000 0.879 57 E CB 0.244 29.957 29.700 0.022 0.000 0.997 57 E HN 0.175 nan 8.360 nan 0.000 0.478 58 L N -0.669 120.550 121.223 -0.008 0.000 2.638 58 L HA 0.225 4.565 4.340 0.000 0.000 0.232 58 L C 0.921 177.789 176.870 -0.004 0.000 1.099 58 L CA 0.113 54.954 54.840 0.002 0.000 0.883 58 L CB 0.174 42.232 42.059 -0.002 0.000 1.136 58 L HN -0.025 nan 8.230 nan 0.000 0.492 59 S N -1.390 114.289 115.700 -0.034 0.000 2.738 59 S HA 0.640 5.110 4.470 0.000 0.000 0.284 59 S C 0.450 175.025 174.600 -0.042 0.000 1.146 59 S CA -0.119 58.054 58.200 -0.046 0.000 0.997 59 S CB 1.411 64.562 63.200 -0.082 0.000 1.081 59 S HN 0.206 nan 8.310 nan 0.000 0.553 64 Q N 4.516 124.370 119.800 0.091 0.000 2.300 64 Q HA 0.184 4.524 4.340 0.000 0.000 0.280 64 Q C -0.088 175.966 176.000 0.090 0.000 1.033 64 Q CA -0.441 55.404 55.803 0.071 0.000 0.903 64 Q CB 0.688 29.448 28.738 0.037 0.000 1.195 64 Q HN 0.599 nan 8.270 nan 0.000 0.386 65 K N 3.428 123.873 120.400 0.075 0.000 2.448 65 K HA 0.001 4.321 4.320 0.000 0.000 0.278 65 K C -0.231 176.408 176.600 0.064 0.000 1.009 65 K CA -0.013 56.315 56.287 0.070 0.000 0.995 65 K CB 0.798 33.333 32.500 0.058 0.000 0.917 65 K HN 0.483 nan 8.250 nan 0.000 0.481 66 K N 2.360 122.799 120.400 0.066 0.000 2.380 66 K HA 0.247 4.567 4.320 0.000 0.000 0.198 66 K C 0.221 176.861 176.600 0.067 0.000 1.070 66 K CA 0.089 56.414 56.287 0.064 0.000 1.040 66 K CB 0.441 32.980 32.500 0.065 0.000 0.903 66 K HN 0.627 nan 8.250 nan 0.000 0.549 67 I N 1.947 122.560 120.570 0.073 0.000 2.474 67 I HA 0.403 4.573 4.170 0.000 0.000 0.294 67 I C -0.421 175.760 176.117 0.108 0.000 1.005 67 I CA -0.895 60.467 61.300 0.104 0.000 1.113 67 I CB 1.739 39.806 38.000 0.113 0.000 1.289 67 I HN -0.214 nan 8.210 nan 0.000 0.436 68 I N 5.236 125.868 120.570 0.104 0.000 2.533 68 I HA 0.333 4.503 4.170 0.000 0.000 0.290 68 I C -0.337 175.743 176.117 -0.062 0.000 1.056 68 I CA -0.816 60.506 61.300 0.037 0.000 1.057 68 I CB 2.204 40.193 38.000 -0.018 0.000 1.240 68 I HN 0.517 nan 8.210 nan 0.000 0.423 69 K N 4.296 124.656 120.400 -0.068 0.000 2.234 69 K HA 0.338 4.658 4.320 0.000 0.000 0.282 69 K C -0.038 176.361 176.600 -0.336 0.000 1.039 69 K CA -0.382 55.696 56.287 -0.348 0.000 0.928 69 K CB 1.324 33.815 32.500 -0.015 0.000 1.039 69 K HN 0.816 nan 8.250 nan 0.000 0.470 70 C N 2.714 121.721 119.300 -0.488 0.000 2.820 70 C HA 0.291 4.751 4.460 0.000 0.000 0.323 70 C C 0.217 175.060 174.990 -0.245 0.000 1.279 70 C CA -0.150 58.679 59.018 -0.315 0.000 1.790 70 C CB -0.318 27.224 27.740 -0.330 0.000 2.328 70 C HN 0.912 nan 8.230 nan 0.000 0.579 71 D N -1.338 118.893 120.400 -0.282 0.000 2.764 71 D HA 0.093 4.733 4.640 0.000 0.000 0.293 71 D C 0.066 176.322 176.300 -0.072 0.000 1.287 71 D CA -0.295 53.626 54.000 -0.131 0.000 0.768 71 D CB 0.658 41.398 40.800 -0.101 0.000 1.288 71 D HN -0.219 nan 8.370 nan 0.000 0.426 72 E N -0.436 119.814 120.200 0.085 0.000 2.209 72 E HA -0.175 4.175 4.350 0.000 0.000 0.196 72 E C 1.046 177.770 176.600 0.206 0.000 0.993 72 E CA 1.370 57.853 56.400 0.139 0.000 0.819 72 E CB -0.369 29.413 29.700 0.137 0.000 0.745 72 E HN 0.608 nan 8.360 nan 0.000 0.477 73 H N -2.879 116.225 119.070 0.057 0.000 2.672 73 H HA 0.516 5.072 4.556 0.000 0.000 0.277 73 H C 0.611 175.987 175.328 0.080 0.000 1.074 73 H CA -0.348 55.764 56.048 0.106 0.000 1.173 73 H CB 0.470 30.293 29.762 0.102 0.000 1.558 73 H HN -0.103 nan 8.280 nan 0.000 0.539 74 M N 0.818 120.147 119.600 -0.452 0.000 2.520 74 M HA 0.573 5.053 4.480 0.000 0.000 0.283 74 M C -1.513 174.274 176.300 -0.855 0.000 1.237 74 M CA -0.465 54.523 55.300 -0.520 0.000 0.885 74 M CB 2.576 34.786 32.600 -0.650 0.000 1.727 74 M HN 0.460 nan 8.290 nan 0.000 0.468 75 G N 2.592 110.900 108.800 -0.821 0.000 2.495 75 G HA2 0.669 4.629 3.960 0.000 0.000 0.294 75 G HA3 0.669 4.629 3.960 0.000 0.000 0.294 75 G C -2.292 172.426 174.900 -0.303 0.000 1.397 75 G CA -0.740 43.667 45.100 -1.155 0.000 0.790 75 G HN 1.040 nan 8.290 nan 0.000 0.486 76 L N -1.973 119.181 121.223 -0.115 0.000 2.600 76 L HA 0.973 5.313 4.340 0.000 0.000 0.257 76 L C -0.630 176.295 176.870 0.093 0.000 1.048 76 L CA -0.904 53.952 54.840 0.026 0.000 0.869 76 L CB 1.748 43.776 42.059 -0.051 0.000 1.482 76 L HN 1.037 nan 8.230 nan 0.000 0.408 77 S N 1.081 116.832 115.700 0.085 0.000 2.566 77 S HA 0.847 5.317 4.470 0.000 0.000 0.298 77 S C -0.694 173.947 174.600 0.069 0.000 1.083 77 S CA -0.719 57.530 58.200 0.083 0.000 0.978 77 S CB 1.944 65.195 63.200 0.085 0.000 1.073 77 S HN 0.917 nan 8.310 nan 0.000 0.491 78 L N -0.833 120.430 121.223 0.066 0.000 2.301 78 L HA 1.084 5.424 4.340 0.000 0.000 0.264 78 L C -0.615 176.298 176.870 0.071 0.000 1.016 78 L CA -1.180 53.702 54.840 0.070 0.000 0.821 78 L CB 1.601 43.696 42.059 0.059 0.000 1.346 78 L HN 1.009 nan 8.230 nan 0.000 0.429 79 A N 0.613 123.480 122.820 0.078 0.000 2.442 79 A HA 0.908 5.228 4.320 0.000 0.000 0.284 79 A C 0.007 177.635 177.584 0.074 0.000 1.058 79 A CA 0.266 52.344 52.037 0.070 0.000 0.738 79 A CB 0.515 19.555 19.000 0.066 0.000 1.242 79 A HN 1.974 nan 8.150 nan 0.000 0.421 80 G N 0.467 109.306 108.800 0.065 0.000 2.255 80 G HA2 0.154 4.114 3.960 0.000 0.000 0.216 80 G HA3 0.154 4.114 3.960 0.000 0.000 0.216 80 G C -0.752 174.186 174.900 0.064 0.000 1.307 80 G CA -0.575 44.566 45.100 0.067 0.000 1.162 80 G HN 1.171 nan 8.290 nan 0.000 0.494 81 L N 1.806 123.073 121.223 0.073 0.000 2.638 81 L HA 0.356 4.696 4.340 0.000 0.000 0.273 81 L C 2.193 179.103 176.870 0.068 0.000 1.147 81 L CA 0.310 55.190 54.840 0.067 0.000 0.941 81 L CB 0.536 42.641 42.059 0.076 0.000 1.251 81 L HN 0.953 nan 8.230 nan 0.000 0.479 82 A N 6.355 129.207 122.820 0.052 0.000 1.892 82 A HA -0.121 4.199 4.320 0.000 0.000 0.218 82 A C -0.162 177.451 177.584 0.049 0.000 1.188 82 A CA 1.531 53.597 52.037 0.047 0.000 0.631 82 A CB -1.320 17.702 19.000 0.038 0.000 0.822 82 A HN 0.632 nan 8.150 nan 0.000 0.447 83 P HA -0.139 nan 4.420 nan 0.000 0.215 83 P C 0.481 177.825 177.300 0.074 0.000 1.157 83 P CA 1.554 64.685 63.100 0.052 0.000 0.874 83 P CB -0.150 31.577 31.700 0.045 0.000 0.790 84 D N -0.961 119.503 120.400 0.107 0.000 2.182 84 D HA -0.118 4.522 4.640 0.000 0.000 0.201 84 D C 1.943 178.299 176.300 0.094 0.000 0.986 84 D CA 1.416 55.522 54.000 0.177 0.000 0.847 84 D CB -0.750 40.211 40.800 0.267 0.000 0.942 84 D HN 0.095 nan 8.370 nan 0.000 0.467 85 A N 0.502 123.357 122.820 0.058 0.000 1.929 85 A HA -0.139 4.181 4.320 0.000 0.000 0.216 85 A C 2.156 179.733 177.584 -0.012 0.000 1.176 85 A CA 1.304 53.346 52.037 0.009 0.000 0.628 85 A CB -0.397 18.618 19.000 0.026 0.000 0.816 85 A HN 0.138 nan 8.150 nan 0.000 0.444 86 R N -0.329 120.180 120.500 0.014 0.000 2.075 86 R HA -0.075 4.265 4.340 0.000 0.000 0.232 86 R C 1.821 178.126 176.300 0.009 0.000 1.126 86 R CA 1.691 57.796 56.100 0.010 0.000 0.963 86 R CB -0.359 29.954 30.300 0.022 0.000 0.858 86 R HN 0.272 nan 8.270 nan 0.000 0.435 87 V N 1.333 121.264 119.914 0.028 0.000 2.307 87 V HA -0.236 3.884 4.120 0.000 0.000 0.245 87 V C 2.359 178.446 176.094 -0.012 0.000 1.045 87 V CA 1.684 64.009 62.300 0.041 0.000 1.024 87 V CB -0.358 31.534 31.823 0.116 0.000 0.651 87 V HN 0.344 nan 8.190 nan 0.000 0.449 88 L N 0.670 121.827 121.223 -0.110 0.000 2.093 88 L HA -0.124 4.216 4.340 0.000 0.000 0.208 88 L C 2.697 179.498 176.870 -0.114 0.000 1.085 88 L CA 1.772 56.481 54.840 -0.219 0.000 0.755 88 L CB -0.689 41.113 42.059 -0.428 0.000 0.904 88 L HN 0.557 nan 8.230 nan 0.000 0.435 89 S N -1.116 114.525 115.700 -0.098 0.000 2.406 89 S HA -0.159 4.311 4.470 0.000 0.000 0.228 89 S C 1.777 176.337 174.600 -0.066 0.000 1.020 89 S CA 0.886 59.027 58.200 -0.097 0.000 0.965 89 S CB -0.480 62.666 63.200 -0.089 0.000 0.798 89 S HN 0.411 nan 8.310 nan 0.000 0.488 90 N N 0.374 119.058 118.700 -0.026 0.000 2.244 90 N HA -0.110 4.630 4.740 0.000 0.000 0.183 90 N C 1.560 177.071 175.510 0.003 0.000 1.016 90 N CA 1.337 54.381 53.050 -0.011 0.000 0.866 90 N CB -0.260 38.234 38.487 0.013 0.000 0.980 90 N HN 0.667 nan 8.380 nan 0.000 0.430 91 Y N 0.893 121.136 120.300 -0.095 0.000 2.314 91 Y HA -0.080 4.470 4.550 0.000 0.000 0.293 91 Y C 2.122 177.959 175.900 -0.106 0.000 1.129 91 Y CA 0.654 58.697 58.100 -0.094 0.000 1.201 91 Y CB -0.217 38.174 38.460 -0.114 0.000 0.999 91 Y HN -0.035 nan 8.280 nan 0.000 0.541 92 L N 0.934 122.082 121.223 -0.125 0.000 2.156 92 L HA -0.059 4.281 4.340 0.000 0.000 0.208 92 L C 2.215 178.953 176.870 -0.221 0.000 1.095 92 L CA 1.507 56.221 54.840 -0.210 0.000 0.770 92 L CB -0.716 41.250 42.059 -0.154 0.000 0.914 92 L HN 0.130 nan 8.230 nan 0.000 0.439 93 R N -1.055 119.345 120.500 -0.167 0.000 2.075 93 R HA -0.139 4.201 4.340 0.000 0.000 0.232 93 R C 2.214 178.440 176.300 -0.123 0.000 1.126 93 R CA 1.647 57.669 56.100 -0.131 0.000 0.963 93 R CB -0.292 29.952 30.300 -0.094 0.000 0.858 93 R HN 0.519 nan 8.270 nan 0.000 0.435 94 Q N -0.015 119.688 119.800 -0.161 0.000 2.084 94 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 94 Q C 2.151 178.060 176.000 -0.152 0.000 0.978 94 Q CA 1.062 56.781 55.803 -0.140 0.000 0.844 94 Q CB 0.065 28.707 28.738 -0.160 0.000 0.898 94 Q HN 0.257 nan 8.270 nan 0.000 0.426 95 Q N -0.170 119.444 119.800 -0.309 0.000 2.119 95 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 95 Q C 2.200 178.175 176.000 -0.041 0.000 0.972 95 Q CA 0.974 56.640 55.803 -0.229 0.000 0.847 95 Q CB -0.544 27.963 28.738 -0.384 0.000 0.903 95 Q HN 0.433 nan 8.270 nan 0.000 0.433 96 C N 0.846 120.110 119.300 -0.060 0.000 2.446 96 C HA -0.076 4.384 4.460 0.000 0.000 0.277 96 C C 2.561 177.584 174.990 0.054 0.000 1.275 96 C CA 0.521 59.550 59.018 0.017 0.000 1.727 96 C CB -1.206 26.529 27.740 -0.010 0.000 2.010 96 C HN 0.614 nan 8.230 nan 0.000 0.486 97 N N -0.804 117.913 118.700 0.029 0.000 2.069 97 N HA -0.216 4.524 4.740 0.000 0.000 0.191 97 N C 1.802 177.355 175.510 0.072 0.000 1.031 97 N CA 1.571 54.644 53.050 0.038 0.000 0.852 97 N CB -0.287 38.213 38.487 0.021 0.000 1.018 97 N HN 0.664 nan 8.380 nan 0.000 0.423 98 Y N 1.330 121.618 120.300 -0.020 0.000 2.181 98 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 98 Y C 2.865 178.812 175.900 0.078 0.000 1.146 98 Y CA 1.750 59.855 58.100 0.009 0.000 1.164 98 Y CB -0.639 37.820 38.460 -0.002 0.000 0.982 98 Y HN -0.011 nan 8.280 nan 0.000 0.515 99 S N -0.952 114.874 115.700 0.210 0.000 2.370 99 S HA -0.203 4.267 4.470 0.000 0.000 0.226 99 S C 2.176 176.836 174.600 0.101 0.000 1.033 99 S CA 1.739 60.058 58.200 0.197 0.000 1.011 99 S CB -0.551 62.733 63.200 0.139 0.000 0.852 99 S HN 0.607 nan 8.310 nan 0.000 0.457 100 S N 1.585 117.306 115.700 0.035 0.000 2.335 100 S HA 0.067 4.537 4.470 0.000 0.000 0.217 100 S C 1.851 176.415 174.600 -0.059 0.000 1.032 100 S CA 1.297 59.496 58.200 -0.001 0.000 0.985 100 S CB -0.631 62.569 63.200 -0.000 0.000 0.896 100 S HN 0.444 nan 8.310 nan 0.000 0.445 101 L N 1.170 122.333 121.223 -0.101 0.000 2.013 101 L HA -0.126 4.214 4.340 0.000 0.000 0.212 101 L C 2.371 179.084 176.870 -0.262 0.000 1.073 101 L CA 1.113 55.861 54.840 -0.154 0.000 0.753 101 L CB -0.698 41.276 42.059 -0.142 0.000 0.890 101 L HN 0.197 nan 8.230 nan 0.000 0.432 102 V N -1.640 118.005 119.914 -0.447 0.000 2.535 102 V HA -0.158 3.962 4.120 0.000 0.000 0.246 102 V C 1.577 177.242 176.094 -0.716 0.000 1.045 102 V CA 1.567 63.453 62.300 -0.690 0.000 1.058 102 V CB -0.259 30.863 31.823 -1.168 0.000 0.689 102 V HN 0.280 nan 8.190 nan 0.000 0.461 103 F N -0.887 118.946 119.950 -0.196 0.000 2.682 103 F HA 0.351 4.879 4.527 0.000 0.000 0.308 103 F C 1.135 176.883 175.800 -0.086 0.000 1.093 103 F CA 0.040 57.972 58.000 -0.114 0.000 1.244 103 F CB -0.408 38.541 39.000 -0.085 0.000 1.052 103 F HN 0.142 nan 8.300 nan 0.000 0.573 104 N N 1.795 120.521 118.700 0.043 0.000 2.725 104 N HA -0.257 4.483 4.740 0.000 0.000 0.251 104 N C -0.063 175.467 175.510 0.034 0.000 1.031 104 N CA 0.073 53.132 53.050 0.015 0.000 0.720 104 N CB -0.337 38.149 38.487 -0.001 0.000 0.930 104 N HN 0.373 nan 8.380 nan 0.000 0.543 105 R N 1.087 121.617 120.500 0.050 0.000 2.574 105 R HA 0.286 4.626 4.340 0.000 0.000 0.288 105 R C -1.034 175.250 176.300 -0.027 0.000 1.004 105 R CA -0.743 55.363 56.100 0.011 0.000 0.895 105 R CB 1.007 31.324 30.300 0.027 0.000 1.191 105 R HN 0.064 nan 8.270 nan 0.000 0.444 106 K N 3.462 123.800 120.400 -0.104 0.000 2.322 106 K HA 0.111 4.431 4.320 0.000 0.000 0.283 106 K C -0.253 176.294 176.600 -0.090 0.000 1.042 106 K CA -0.564 55.597 56.287 -0.209 0.000 0.958 106 K CB 0.802 32.975 32.500 -0.544 0.000 0.984 106 K HN 0.311 nan 8.250 nan 0.000 0.473 107 L N 3.376 124.637 121.223 0.064 0.000 2.534 107 L HA 0.023 4.363 4.340 0.000 0.000 0.271 107 L C -0.152 176.794 176.870 0.128 0.000 1.178 107 L CA 0.586 55.480 54.840 0.089 0.000 0.907 107 L CB -0.007 42.106 42.059 0.090 0.000 1.164 107 L HN 0.740 nan 8.230 nan 0.000 0.482 108 A N 4.789 127.617 122.820 0.012 0.000 2.462 108 A HA 0.280 4.600 4.320 0.000 0.000 0.243 108 A C 1.323 178.855 177.584 -0.086 0.000 1.076 108 A CA -0.000 52.014 52.037 -0.038 0.000 0.773 108 A CB 0.347 19.292 19.000 -0.092 0.000 1.010 108 A HN 0.786 nan 8.150 nan 0.000 0.493 109 V N 2.004 121.827 119.914 -0.152 0.000 2.332 109 V HA -0.267 3.853 4.120 0.000 0.000 0.248 109 V C 2.441 178.378 176.094 -0.261 0.000 1.055 109 V CA 2.561 64.741 62.300 -0.200 0.000 1.038 109 V CB -1.019 30.665 31.823 -0.231 0.000 0.651 109 V HN 1.109 nan 8.190 nan 0.000 0.450 110 E N 0.245 120.238 120.200 -0.346 0.000 2.153 110 E HA -0.281 4.069 4.350 0.000 0.000 0.194 110 E C 2.314 178.675 176.600 -0.397 0.000 0.988 110 E CA 1.466 57.645 56.400 -0.368 0.000 0.811 110 E CB -0.069 29.449 29.700 -0.303 0.000 0.746 110 E HN 0.524 nan 8.360 nan 0.000 0.466 111 R N 0.011 120.403 120.500 -0.179 0.000 2.075 111 R HA 0.014 4.354 4.340 0.000 0.000 0.226 111 R C 2.200 178.468 176.300 -0.053 0.000 1.114 111 R CA 1.318 57.397 56.100 -0.035 0.000 0.972 111 R CB -0.394 29.905 30.300 -0.001 0.000 0.869 111 R HN 0.202 nan 8.270 nan 0.000 0.437 112 A N 0.085 122.850 122.820 -0.091 0.000 1.948 112 A HA -0.110 4.210 4.320 0.000 0.000 0.220 112 A C 2.320 179.856 177.584 -0.082 0.000 1.177 112 A CA 1.842 53.830 52.037 -0.083 0.000 0.636 112 A CB -1.415 17.516 19.000 -0.115 0.000 0.815 112 A HN 0.578 nan 8.150 nan 0.000 0.449 113 G N -1.415 107.296 108.800 -0.148 0.000 2.418 113 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 113 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 113 G C 1.480 176.350 174.900 -0.051 0.000 1.158 113 G CA 1.087 46.108 45.100 -0.132 0.000 0.771 113 G HN 0.655 nan 8.290 nan 0.000 0.545 114 H N 0.438 119.511 119.070 0.006 0.000 2.353 114 H HA 0.066 4.622 4.556 0.000 0.000 0.300 114 H C 2.748 178.096 175.328 0.035 0.000 1.090 114 H CA 0.886 56.944 56.048 0.017 0.000 1.327 114 H CB -0.439 29.323 29.762 -0.000 0.000 1.383 114 H HN 0.263 nan 8.280 nan 0.000 0.508 115 L N 0.098 121.418 121.223 0.163 0.000 2.046 115 L HA -0.161 4.179 4.340 0.000 0.000 0.208 115 L C 2.687 179.640 176.870 0.138 0.000 1.077 115 L CA 0.746 55.682 54.840 0.161 0.000 0.747 115 L CB -0.462 41.697 42.059 0.167 0.000 0.896 115 L HN 0.159 nan 8.230 nan 0.000 0.432 116 L N -0.788 120.478 121.223 0.073 0.000 2.046 116 L HA -0.296 4.044 4.340 0.000 0.000 0.208 116 L C 2.958 179.877 176.870 0.082 0.000 1.077 116 L CA 1.369 56.175 54.840 -0.057 0.000 0.747 116 L CB -0.576 41.335 42.059 -0.246 0.000 0.896 116 L HN 0.527 nan 8.230 nan 0.000 0.432 117 C N 0.552 119.957 119.300 0.175 0.000 2.413 117 C HA -0.211 4.249 4.460 0.000 0.000 0.276 117 C C 2.419 177.489 174.990 0.133 0.000 1.236 117 C CA 1.402 60.544 59.018 0.207 0.000 1.735 117 C CB -0.766 27.076 27.740 0.170 0.000 2.031 117 C HN 0.539 nan 8.230 nan 0.000 0.474 118 D N 0.190 120.646 120.400 0.094 0.000 2.178 118 D HA -0.118 4.522 4.640 0.000 0.000 0.202 118 D C 2.220 178.535 176.300 0.025 0.000 0.974 118 D CA 1.086 55.120 54.000 0.056 0.000 0.841 118 D CB -0.497 40.332 40.800 0.049 0.000 0.953 118 D HN 0.656 nan 8.370 nan 0.000 0.478 119 K N 0.602 120.986 120.400 -0.028 0.000 2.025 119 K HA -0.041 4.279 4.320 0.000 0.000 0.207 119 K C 2.051 178.689 176.600 0.063 0.000 1.049 119 K CA 1.029 57.247 56.287 -0.114 0.000 0.933 119 K CB 0.026 32.264 32.500 -0.437 0.000 0.714 119 K HN 0.000 nan 8.250 nan 0.000 0.438 120 A N 1.324 124.226 122.820 0.136 0.000 1.902 120 A HA -0.221 4.099 4.320 0.000 0.000 0.217 120 A C 2.127 179.824 177.584 0.187 0.000 1.181 120 A CA 1.430 53.653 52.037 0.311 0.000 0.623 120 A CB -0.666 18.563 19.000 0.382 0.000 0.818 120 A HN 0.397 nan 8.150 nan 0.000 0.443 121 Q N 0.359 120.224 119.800 0.109 0.000 2.077 121 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 121 Q C 1.837 177.858 176.000 0.034 0.000 0.989 121 Q CA 2.186 58.022 55.803 0.055 0.000 0.853 121 Q CB -0.295 28.469 28.738 0.042 0.000 0.907 121 Q HN 0.732 nan 8.270 nan 0.000 0.418 122 K N 0.222 120.644 120.400 0.036 0.000 2.286 122 K HA -0.096 4.224 4.320 0.000 0.000 0.203 122 K C 1.133 177.730 176.600 -0.004 0.000 1.045 122 K CA 1.014 57.309 56.287 0.013 0.000 0.935 122 K CB -0.016 32.489 32.500 0.009 0.000 0.737 122 K HN 0.216 nan 8.250 nan 0.000 0.460 123 N N 0.522 119.222 118.700 0.001 0.000 2.295 123 N HA -0.012 4.728 4.740 0.000 0.000 0.221 123 N C 0.434 175.905 175.510 -0.064 0.000 1.129 123 N CA 0.647 53.661 53.050 -0.059 0.000 0.836 123 N CB 1.073 39.476 38.487 -0.140 0.000 1.040 123 N HN 0.262 nan 8.380 nan 0.000 0.494 124 T N -4.282 110.244 114.554 -0.047 0.000 3.144 124 T HA 0.174 4.524 4.350 0.000 0.000 0.290 124 T C 0.949 175.594 174.700 -0.091 0.000 0.966 124 T CA -0.232 61.823 62.100 -0.074 0.000 0.907 124 T CB 0.496 69.322 68.868 -0.070 0.000 1.152 124 T HN -0.004 nan 8.240 nan 0.000 0.532 125 Q N 0.319 120.084 119.800 -0.058 0.000 2.126 125 Q HA 0.400 4.740 4.340 0.000 0.000 0.233 125 Q C -0.565 175.423 176.000 -0.021 0.000 0.788 125 Q CA -0.092 55.679 55.803 -0.052 0.000 0.968 125 Q CB 1.142 29.863 28.738 -0.028 0.000 1.163 125 Q HN 0.400 nan 8.270 nan 0.000 0.471 126 S N 0.110 115.806 115.700 -0.007 0.000 2.532 126 S HA 0.324 4.794 4.470 0.000 0.000 0.301 126 S C -1.180 173.463 174.600 0.073 0.000 1.083 126 S CA -0.596 57.622 58.200 0.030 0.000 1.025 126 S CB 1.007 64.216 63.200 0.014 0.000 1.056 126 S HN 0.261 nan 8.310 nan 0.000 0.494 127 Y N 1.833 122.107 120.300 -0.044 0.000 2.457 127 Y HA 0.401 4.951 4.550 0.000 0.000 0.341 127 Y C 1.409 177.283 175.900 -0.043 0.000 1.240 127 Y CA 1.289 59.364 58.100 -0.043 0.000 1.437 127 Y CB -0.007 38.434 38.460 -0.032 0.000 1.328 127 Y HN 0.958 nan 8.280 nan 0.000 0.588 128 G N 2.409 110.874 108.800 -0.558 0.000 2.320 128 G HA2 -0.258 3.702 3.960 0.000 0.000 0.242 128 G HA3 -0.258 3.702 3.960 0.000 0.000 0.242 128 G C 0.576 175.323 174.900 -0.255 0.000 1.033 128 G CA 0.210 45.001 45.100 -0.514 0.000 0.620 128 G HN 1.298 nan 8.290 nan 0.000 0.517 129 G N 0.120 108.820 108.800 -0.167 0.000 2.476 129 G HA2 0.682 4.642 3.960 0.000 0.000 0.286 129 G HA3 0.682 4.642 3.960 0.000 0.000 0.286 129 G C 0.074 174.887 174.900 -0.145 0.000 1.177 129 G CA 0.155 45.166 45.100 -0.149 0.000 0.870 129 G HN 1.116 nan 8.290 nan 0.000 0.528 130 R N 0.798 121.193 120.500 -0.175 0.000 2.803 130 R HA 0.649 4.989 4.340 0.000 0.000 0.276 130 R C -2.967 173.204 176.300 -0.214 0.000 0.978 130 R CA -1.668 54.339 56.100 -0.155 0.000 0.939 130 R CB 1.598 31.821 30.300 -0.129 0.000 1.179 130 R HN 0.238 nan 8.270 nan 0.000 0.472 131 P HA 0.064 nan 4.420 nan 0.000 0.272 131 P C -1.154 176.055 177.300 -0.152 0.000 1.240 131 P CA -0.281 62.745 63.100 -0.122 0.000 0.791 131 P CB 0.243 31.920 31.700 -0.037 0.000 0.978 132 Y N -0.592 119.729 120.300 0.035 0.000 2.346 132 Y HA 0.395 4.945 4.550 0.000 0.000 0.330 132 Y C 1.762 177.697 175.900 0.058 0.000 1.178 132 Y CA 0.396 58.534 58.100 0.063 0.000 1.331 132 Y CB 0.310 38.849 38.460 0.132 0.000 1.253 132 Y HN 0.385 nan 8.280 nan 0.000 0.529 133 G N 2.060 110.979 108.800 0.197 0.000 4.420 133 G HA2 0.433 4.393 3.960 0.000 0.000 0.299 133 G HA3 0.433 4.393 3.960 0.000 0.000 0.299 133 G C -1.367 173.618 174.900 0.142 0.000 1.343 133 G CA -0.133 45.047 45.100 0.133 0.000 1.272 133 G HN 0.482 nan 8.290 nan 0.000 0.610 134 V N -0.236 119.787 119.914 0.183 0.000 3.048 134 V HA 0.846 4.966 4.120 0.000 0.000 0.303 134 V C -0.052 176.162 176.094 0.200 0.000 1.214 134 V CA -0.246 62.154 62.300 0.167 0.000 0.984 134 V CB 2.167 34.088 31.823 0.163 0.000 1.054 134 V HN 0.468 nan 8.190 nan 0.000 0.430 135 G N 4.644 113.537 108.800 0.155 0.000 2.410 135 G HA2 0.749 4.709 3.960 0.000 0.000 0.330 135 G HA3 0.749 4.709 3.960 0.000 0.000 0.330 135 G C -1.481 173.553 174.900 0.223 0.000 1.142 135 G CA -0.661 44.539 45.100 0.166 0.000 0.902 135 G HN 0.803 nan 8.290 nan 0.000 0.491 136 L N 0.817 122.225 121.223 0.308 0.000 2.431 136 L HA 0.491 4.831 4.340 0.000 0.000 0.266 136 L C -0.648 176.317 176.870 0.159 0.000 0.978 136 L CA -0.715 54.244 54.840 0.199 0.000 0.822 136 L CB 2.444 44.575 42.059 0.120 0.000 1.310 136 L HN 0.211 nan 8.230 nan 0.000 0.409 137 L N 4.338 125.622 121.223 0.100 0.000 2.305 137 L HA 0.603 4.943 4.340 0.000 0.000 0.284 137 L C -0.783 176.128 176.870 0.068 0.000 1.013 137 L CA -0.459 54.434 54.840 0.089 0.000 0.819 137 L CB 1.935 44.046 42.059 0.086 0.000 1.227 137 L HN 0.481 nan 8.230 nan 0.000 0.417 138 I N 4.984 125.586 120.570 0.054 0.000 2.406 138 I HA 0.471 4.641 4.170 0.000 0.000 0.290 138 I C -0.134 176.019 176.117 0.061 0.000 0.999 138 I CA -0.554 60.761 61.300 0.025 0.000 1.124 138 I CB 1.880 39.861 38.000 -0.032 0.000 1.289 138 I HN 0.485 nan 8.210 nan 0.000 0.441 139 I N 2.268 122.898 120.570 0.100 0.000 2.603 139 I HA 1.063 5.233 4.170 0.000 0.000 0.300 139 I C -0.090 176.115 176.117 0.147 0.000 1.017 139 I CA -0.456 60.935 61.300 0.151 0.000 1.098 139 I CB 2.203 40.324 38.000 0.202 0.000 1.279 139 I HN 0.641 nan 8.210 nan 0.000 0.437 140 G N 2.875 111.783 108.800 0.180 0.000 2.547 140 G HA2 0.458 4.418 3.960 0.000 0.000 0.291 140 G HA3 0.458 4.418 3.960 0.000 0.000 0.291 140 G C -2.656 172.421 174.900 0.295 0.000 1.471 140 G CA -0.596 44.614 45.100 0.183 0.000 0.798 140 G HN 0.682 nan 8.290 nan 0.000 0.504 141 Y N 1.922 122.337 120.300 0.191 0.000 2.332 141 Y HA 0.519 5.069 4.550 0.000 0.000 0.326 141 Y C -0.543 175.485 175.900 0.213 0.000 0.978 141 Y CA -0.659 57.541 58.100 0.165 0.000 1.205 141 Y CB 1.372 39.878 38.460 0.076 0.000 1.131 141 Y HN 0.862 nan 8.280 nan 0.000 0.462 142 D N 2.107 122.449 120.400 -0.096 0.000 2.723 142 D HA 0.263 4.903 4.640 0.000 0.000 0.247 142 D C 0.329 176.515 176.300 -0.190 0.000 1.134 142 D CA -0.652 53.317 54.000 -0.051 0.000 1.099 142 D CB 0.697 41.519 40.800 0.036 0.000 1.287 142 D HN 0.295 nan 8.370 nan 0.000 0.634 143 K N -0.901 119.441 120.400 -0.096 0.000 2.585 143 K HA -0.011 4.309 4.320 0.000 0.000 0.194 143 K C 0.742 177.293 176.600 -0.082 0.000 1.037 143 K CA 1.026 57.264 56.287 -0.082 0.000 0.964 143 K CB -0.189 32.281 32.500 -0.051 0.000 0.787 143 K HN 0.466 nan 8.250 nan 0.000 0.488 144 S N -1.391 114.270 115.700 -0.064 0.000 2.650 144 S HA 0.333 4.803 4.470 0.000 0.000 0.240 144 S C 0.665 175.172 174.600 -0.155 0.000 1.007 144 S CA -0.116 58.072 58.200 -0.020 0.000 0.984 144 S CB 0.931 64.193 63.200 0.103 0.000 0.910 144 S HN 0.393 nan 8.310 nan 0.000 0.509 145 G N 1.358 109.895 108.800 -0.438 0.000 2.445 145 G HA2 0.285 4.245 3.960 0.000 0.000 0.212 145 G HA3 0.285 4.245 3.960 0.000 0.000 0.212 145 G C -0.173 174.193 174.900 -0.889 0.000 1.217 145 G CA -0.434 44.221 45.100 -0.742 0.000 1.002 145 G HN 1.308 nan 8.290 nan 0.000 0.574 146 A N 0.253 122.800 122.820 -0.456 0.000 2.316 146 A HA 0.796 5.116 4.320 0.000 0.000 0.284 146 A C -0.036 177.233 177.584 -0.524 0.000 1.115 146 A CA 0.023 51.958 52.037 -0.170 0.000 0.812 146 A CB 0.504 19.576 19.000 0.119 0.000 1.064 146 A HN 1.090 nan 8.150 nan 0.000 0.489 147 H N 0.245 119.345 119.070 0.051 0.000 3.012 147 H HA 0.589 5.145 4.556 0.000 0.000 0.367 147 H C -1.793 173.555 175.328 0.034 0.000 1.211 147 H CA -0.589 55.465 56.048 0.012 0.000 1.139 147 H CB 1.798 31.544 29.762 -0.028 0.000 1.838 147 H HN 0.573 nan 8.280 nan 0.000 0.550 148 L N 2.477 123.786 121.223 0.144 0.000 2.438 148 L HA 0.439 4.779 4.340 0.000 0.000 0.270 148 L C -1.944 174.961 176.870 0.058 0.000 0.972 148 L CA -0.528 54.369 54.840 0.095 0.000 0.831 148 L CB 1.488 43.598 42.059 0.085 0.000 1.273 148 L HN 0.335 nan 8.230 nan 0.000 0.405 149 L N 3.722 124.975 121.223 0.049 0.000 2.354 149 L HA 0.606 4.946 4.340 0.000 0.000 0.269 149 L C -0.400 176.506 176.870 0.060 0.000 1.005 149 L CA -0.212 54.647 54.840 0.031 0.000 0.819 149 L CB 1.953 44.015 42.059 0.005 0.000 1.311 149 L HN 0.665 nan 8.230 nan 0.000 0.423 150 E N 2.198 122.436 120.200 0.063 0.000 2.165 150 E HA 0.284 4.634 4.350 0.000 0.000 0.266 150 E C -1.800 174.872 176.600 0.119 0.000 0.889 150 E CA -0.570 55.879 56.400 0.083 0.000 0.756 150 E CB 1.221 30.950 29.700 0.049 0.000 1.131 150 E HN 0.399 nan 8.360 nan 0.000 0.411 151 F N 4.454 124.399 119.950 -0.008 0.000 2.411 151 F HA 0.354 4.881 4.527 0.000 0.000 0.352 151 F C -0.736 175.063 175.800 -0.002 0.000 1.123 151 F CA -0.502 57.490 58.000 -0.014 0.000 1.044 151 F CB 1.062 40.043 39.000 -0.032 0.000 1.135 151 F HN 0.301 nan 8.300 nan 0.000 0.461 152 Q N 7.138 126.456 119.800 -0.803 0.000 2.309 152 Q HA 0.328 4.668 4.340 0.000 0.000 0.264 152 Q C -2.081 173.312 176.000 -1.011 0.000 1.008 152 Q CA -2.296 53.106 55.803 -0.669 0.000 0.853 152 Q CB 1.808 30.365 28.738 -0.303 0.000 1.314 152 Q HN 0.420 nan 8.270 nan 0.000 0.448 153 P HA -0.153 nan 4.420 nan 0.000 0.226 153 P C 0.986 178.191 177.300 -0.158 0.000 1.146 153 P CA 1.275 64.222 63.100 -0.256 0.000 0.773 153 P CB 0.319 32.002 31.700 -0.027 0.000 0.772 154 S N -2.226 113.353 115.700 -0.202 0.000 2.522 154 S HA 0.142 4.612 4.470 0.000 0.000 0.227 154 S C 1.785 176.325 174.600 -0.100 0.000 0.986 154 S CA 0.820 58.949 58.200 -0.119 0.000 0.929 154 S CB -1.076 62.059 63.200 -0.108 0.000 0.769 154 S HN 0.283 nan 8.310 nan 0.000 0.529 155 G N 1.147 109.842 108.800 -0.176 0.000 2.195 155 G HA2 -0.211 3.749 3.960 0.000 0.000 0.224 155 G HA3 -0.211 3.749 3.960 0.000 0.000 0.224 155 G C -0.215 174.655 174.900 -0.051 0.000 0.990 155 G CA -0.210 44.858 45.100 -0.053 0.000 0.639 155 G HN 0.489 nan 8.290 nan 0.000 0.514 156 N N 0.890 119.520 118.700 -0.117 0.000 2.452 156 N HA 0.416 5.156 4.740 0.000 0.000 0.266 156 N C -0.122 175.355 175.510 -0.055 0.000 1.175 156 N CA 0.407 53.420 53.050 -0.062 0.000 0.945 156 N CB 1.771 40.218 38.487 -0.065 0.000 1.063 156 N HN 0.198 nan 8.380 nan 0.000 0.472 157 V N 2.249 122.181 119.914 0.030 0.000 2.555 157 V HA 0.498 4.618 4.120 0.000 0.000 0.302 157 V C 0.121 176.230 176.094 0.026 0.000 1.038 157 V CA -0.497 61.844 62.300 0.069 0.000 0.887 157 V CB 2.071 33.969 31.823 0.125 0.000 0.991 157 V HN 0.582 nan 8.190 nan 0.000 0.434 158 T N 3.334 117.899 114.554 0.018 0.000 2.916 158 T HA 0.382 4.732 4.350 0.000 0.000 0.298 158 T C -0.714 173.978 174.700 -0.012 0.000 1.031 158 T CA -0.555 61.544 62.100 -0.001 0.000 0.993 158 T CB 1.995 70.863 68.868 -0.000 0.000 1.045 158 T HN 0.768 nan 8.240 nan 0.000 0.454 159 E N 2.807 122.987 120.200 -0.035 0.000 2.259 159 E HA 0.601 4.951 4.350 0.000 0.000 0.281 159 E C -1.080 175.473 176.600 -0.079 0.000 1.027 159 E CA -0.450 55.921 56.400 -0.047 0.000 0.838 159 E CB 0.521 30.187 29.700 -0.057 0.000 1.066 159 E HN 0.444 nan 8.360 nan 0.000 0.401 160 L N 2.988 124.165 121.223 -0.077 0.000 2.322 160 L HA 0.312 4.652 4.340 0.000 0.000 0.252 160 L C -0.169 176.630 176.870 -0.119 0.000 1.055 160 L CA -0.886 53.892 54.840 -0.102 0.000 0.849 160 L CB 0.707 42.769 42.059 0.004 0.000 1.446 160 L HN 0.582 nan 8.230 nan 0.000 0.416 161 Y N -0.045 120.275 120.300 0.033 0.000 2.397 161 Y HA 0.417 4.967 4.550 0.000 0.000 0.292 161 Y C 1.140 177.060 175.900 0.034 0.000 1.115 161 Y CA 0.515 58.632 58.100 0.028 0.000 1.208 161 Y CB 0.474 38.943 38.460 0.015 0.000 1.046 161 Y HN 0.584 nan 8.280 nan 0.000 0.552 162 G N -1.932 106.979 108.800 0.185 0.000 2.547 162 G HA2 0.480 4.440 3.960 0.000 0.000 0.291 162 G HA3 0.480 4.440 3.960 0.000 0.000 0.291 162 G C -1.322 173.638 174.900 0.100 0.000 1.471 162 G CA -0.071 45.106 45.100 0.127 0.000 0.798 162 G HN -0.078 nan 8.290 nan 0.000 0.504 163 T N -1.862 112.745 114.554 0.089 0.000 2.652 163 T HA 0.799 5.149 4.350 0.000 0.000 0.303 163 T C -1.710 173.036 174.700 0.078 0.000 1.738 163 T CA 0.715 62.861 62.100 0.078 0.000 0.969 163 T CB 1.017 69.925 68.868 0.066 0.000 1.778 163 T HN 2.405 nan 8.240 nan 0.000 0.494 164 A N 1.287 124.149 122.820 0.070 0.000 2.574 164 A HA 0.844 5.164 4.320 0.000 0.000 0.297 164 A C -1.211 176.407 177.584 0.058 0.000 1.062 164 A CA -0.659 51.418 52.037 0.067 0.000 0.686 164 A CB 0.966 20.008 19.000 0.071 0.000 1.285 164 A HN 1.315 nan 8.150 nan 0.000 0.403 165 I N -1.145 119.458 120.570 0.056 0.000 3.042 165 I HA 0.988 5.158 4.170 0.000 0.000 0.310 165 I C 0.322 176.469 176.117 0.050 0.000 1.117 165 I CA -0.453 60.877 61.300 0.051 0.000 1.003 165 I CB 2.183 40.215 38.000 0.054 0.000 1.228 165 I HN 2.036 nan 8.210 nan 0.000 0.443 166 G N 1.744 110.571 108.800 0.046 0.000 2.498 166 G HA2 0.358 4.318 3.960 0.000 0.000 0.651 166 G HA3 0.358 4.318 3.960 0.000 0.000 0.651 166 G C -0.585 174.339 174.900 0.040 0.000 1.284 166 G CA -0.433 44.694 45.100 0.045 0.000 0.950 166 G HN 1.497 nan 8.290 nan 0.000 0.511 167 A N -0.175 122.667 122.820 0.037 0.000 2.488 167 A HA 0.643 4.963 4.320 0.000 0.000 0.249 167 A C 1.492 179.095 177.584 0.032 0.000 1.083 167 A CA 1.462 53.519 52.037 0.033 0.000 0.768 167 A CB -0.321 18.697 19.000 0.030 0.000 1.017 167 A HN 2.014 nan 8.150 nan 0.000 0.496 168 R N 0.753 121.271 120.500 0.031 0.000 3.951 168 R HA -0.226 4.114 4.340 0.000 0.000 0.352 168 R C 1.440 177.761 176.300 0.035 0.000 1.178 168 R CA 1.030 57.148 56.100 0.030 0.000 0.949 168 R CB -2.613 27.703 30.300 0.026 0.000 1.452 168 R HN 1.092 nan 8.270 nan 0.000 0.540 169 S N -0.163 115.560 115.700 0.039 0.000 2.419 169 S HA -0.253 4.217 4.470 0.000 0.000 0.233 169 S C 1.739 176.369 174.600 0.050 0.000 1.016 169 S CA 1.225 59.452 58.200 0.045 0.000 0.974 169 S CB 0.007 63.235 63.200 0.046 0.000 0.786 169 S HN 0.380 nan 8.310 nan 0.000 0.492 170 Q N 2.193 122.021 119.800 0.046 0.000 2.248 170 Q HA 0.010 4.350 4.340 0.000 0.000 0.208 170 Q C 1.939 177.974 176.000 0.057 0.000 0.984 170 Q CA 1.843 57.675 55.803 0.048 0.000 0.875 170 Q CB -1.349 27.413 28.738 0.041 0.000 0.910 170 Q HN 0.645 nan 8.270 nan 0.000 0.433 171 G N -0.117 108.714 108.800 0.053 0.000 2.484 171 G HA2 -0.233 3.727 3.960 0.000 0.000 0.215 171 G HA3 -0.233 3.727 3.960 0.000 0.000 0.215 171 G C 1.474 176.429 174.900 0.092 0.000 1.219 171 G CA 1.352 46.487 45.100 0.059 0.000 0.791 171 G HN 0.547 nan 8.290 nan 0.000 0.550 172 A N 0.525 123.396 122.820 0.084 0.000 1.917 172 A HA -0.106 4.214 4.320 0.000 0.000 0.219 172 A C 2.243 179.933 177.584 0.177 0.000 1.182 172 A CA 2.358 54.474 52.037 0.132 0.000 0.633 172 A CB -0.493 18.563 19.000 0.093 0.000 0.819 172 A HN 0.431 nan 8.150 nan 0.000 0.448 173 K N -1.147 119.322 120.400 0.116 0.000 2.032 173 K HA -0.141 4.179 4.320 0.000 0.000 0.209 173 K C 2.115 178.768 176.600 0.088 0.000 1.048 173 K CA 1.926 58.270 56.287 0.095 0.000 0.927 173 K CB -0.340 32.202 32.500 0.070 0.000 0.712 173 K HN 0.472 nan 8.250 nan 0.000 0.441 174 T N 0.026 114.635 114.554 0.092 0.000 2.708 174 T HA -0.199 4.151 4.350 0.000 0.000 0.266 174 T C 1.450 176.200 174.700 0.083 0.000 1.037 174 T CA 1.573 63.719 62.100 0.076 0.000 1.146 174 T CB -0.470 68.444 68.868 0.076 0.000 0.865 174 T HN 0.372 nan 8.240 nan 0.000 0.435 175 Y N 1.720 122.032 120.300 0.020 0.000 2.165 175 Y HA -0.104 4.446 4.550 0.000 0.000 0.286 175 Y C 1.956 177.867 175.900 0.018 0.000 1.155 175 Y CA 1.190 59.300 58.100 0.017 0.000 1.164 175 Y CB -0.551 37.920 38.460 0.018 0.000 0.978 175 Y HN 0.140 nan 8.280 nan 0.000 0.513 176 L N 0.073 121.247 121.223 -0.081 0.000 2.141 176 L HA -0.161 4.179 4.340 0.000 0.000 0.209 176 L C 2.440 179.231 176.870 -0.132 0.000 1.094 176 L CA 1.692 56.441 54.840 -0.152 0.000 0.763 176 L CB -0.489 41.593 42.059 0.037 0.000 0.908 176 L HN 0.270 nan 8.230 nan 0.000 0.437 177 E N -0.316 119.847 120.200 -0.061 0.000 2.418 177 E HA -0.179 4.171 4.350 0.000 0.000 0.197 177 E C 2.261 178.815 176.600 -0.077 0.000 1.026 177 E CA 0.354 56.731 56.400 -0.037 0.000 0.862 177 E CB 0.274 29.976 29.700 0.003 0.000 0.799 177 E HN 0.177 nan 8.360 nan 0.000 0.518 178 R N -0.639 119.780 120.500 -0.135 0.000 2.146 178 R HA 0.065 4.405 4.340 0.000 0.000 0.206 178 R C 1.552 177.730 176.300 -0.204 0.000 1.049 178 R CA 1.116 57.133 56.100 -0.140 0.000 1.029 178 R CB -0.054 30.179 30.300 -0.112 0.000 0.949 178 R HN 0.083 nan 8.270 nan 0.000 0.471 179 T N 1.958 116.302 114.554 -0.350 0.000 3.088 179 T HA 0.020 4.370 4.350 0.000 0.000 0.259 179 T C 1.026 175.598 174.700 -0.214 0.000 1.122 179 T CA -0.305 61.591 62.100 -0.340 0.000 1.095 179 T CB -0.154 68.358 68.868 -0.592 0.000 0.930 179 T HN -0.008 nan 8.240 nan 0.000 0.508 184 G N 1.755 110.622 108.800 0.112 0.000 2.153 184 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 184 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 184 G C 0.134 175.026 174.900 -0.014 0.000 0.994 184 G CA 0.551 45.697 45.100 0.077 0.000 0.698 184 G HN 0.680 nan 8.290 nan 0.000 0.521 185 N N -0.142 118.497 118.700 -0.102 0.000 2.751 185 N HA 0.304 5.044 4.740 0.000 0.000 0.234 185 N C -1.028 174.358 175.510 -0.206 0.000 1.403 185 N CA -1.059 51.919 53.050 -0.120 0.000 0.747 185 N CB 1.204 39.658 38.487 -0.054 0.000 1.326 185 N HN 0.009 nan 8.380 nan 0.000 0.532 186 P HA -0.180 nan 4.420 nan 0.000 0.216 186 P C 0.467 177.712 177.300 -0.092 0.000 1.153 186 P CA 1.235 64.131 63.100 -0.340 0.000 0.858 186 P CB 0.370 31.878 31.700 -0.320 0.000 0.789 187 D N -0.224 120.163 120.400 -0.021 0.000 2.149 187 D HA -0.166 4.474 4.640 0.000 0.000 0.198 187 D C 1.967 178.322 176.300 0.093 0.000 0.990 187 D CA 1.065 55.123 54.000 0.096 0.000 0.839 187 D CB -0.153 40.662 40.800 0.025 0.000 0.948 187 D HN 0.209 nan 8.370 nan 0.000 0.460 188 E N 0.793 121.004 120.200 0.019 0.000 2.072 188 E HA -0.045 4.305 4.350 0.000 0.000 0.190 188 E C 2.380 178.999 176.600 0.032 0.000 0.982 188 E CA 0.012 56.427 56.400 0.025 0.000 0.803 188 E CB -0.410 29.291 29.700 0.002 0.000 0.755 188 E HN 0.319 nan 8.360 nan 0.000 0.453 189 L N 0.573 121.798 121.223 0.003 0.000 2.083 189 L HA -0.154 4.187 4.340 0.000 0.000 0.209 189 L C 2.329 179.212 176.870 0.021 0.000 1.083 189 L CA 0.905 55.752 54.840 0.013 0.000 0.752 189 L CB -0.184 41.871 42.059 -0.006 0.000 0.899 189 L HN 0.133 nan 8.230 nan 0.000 0.433 190 I N -0.411 120.161 120.570 0.003 0.000 2.226 190 I HA -0.330 3.840 4.170 0.000 0.000 0.245 190 I C 2.427 178.539 176.117 -0.008 0.000 1.100 190 I CA 1.286 62.549 61.300 -0.062 0.000 1.374 190 I CB -0.298 37.565 38.000 -0.227 0.000 1.057 190 I HN 0.208 nan 8.210 nan 0.000 0.413 191 K N 0.890 121.348 120.400 0.097 0.000 2.147 191 K HA -0.122 4.198 4.320 0.000 0.000 0.205 191 K C 2.201 178.851 176.600 0.084 0.000 1.049 191 K CA 1.371 57.730 56.287 0.120 0.000 0.936 191 K CB -0.172 32.403 32.500 0.126 0.000 0.722 191 K HN 0.317 nan 8.250 nan 0.000 0.446 192 A N 0.858 123.734 122.820 0.092 0.000 1.968 192 A HA -0.037 4.283 4.320 0.000 0.000 0.217 192 A C 2.305 179.986 177.584 0.161 0.000 1.169 192 A CA 1.662 53.788 52.037 0.149 0.000 0.638 192 A CB -0.733 18.342 19.000 0.124 0.000 0.812 192 A HN 0.411 nan 8.150 nan 0.000 0.446 193 G N -0.664 108.187 108.800 0.085 0.000 2.403 193 G HA2 -0.028 3.932 3.960 0.000 0.000 0.216 193 G HA3 -0.028 3.932 3.960 0.000 0.000 0.216 193 G C 1.426 176.340 174.900 0.024 0.000 1.154 193 G CA 1.118 46.256 45.100 0.063 0.000 0.784 193 G HN 0.288 nan 8.290 nan 0.000 0.538 194 V N 0.561 120.473 119.914 -0.003 0.000 2.515 194 V HA -0.106 4.014 4.120 0.000 0.000 0.250 194 V C 2.497 178.556 176.094 -0.058 0.000 1.058 194 V CA 2.051 64.337 62.300 -0.023 0.000 1.064 194 V CB -0.129 31.693 31.823 -0.000 0.000 0.675 194 V HN 0.538 nan 8.190 nan 0.000 0.461 195 E N 0.226 120.382 120.200 -0.075 0.000 2.107 195 E HA -0.141 4.209 4.350 0.000 0.000 0.191 195 E C 2.237 178.539 176.600 -0.496 0.000 0.982 195 E CA 1.083 57.340 56.400 -0.238 0.000 0.809 195 E CB -0.165 29.422 29.700 -0.188 0.000 0.756 195 E HN 0.573 nan 8.360 nan 0.000 0.459 196 A N 0.945 123.604 122.820 -0.269 0.000 1.873 196 A HA -0.152 4.168 4.320 0.000 0.000 0.215 196 A C 2.170 179.705 177.584 -0.081 0.000 1.186 196 A CA 1.239 53.204 52.037 -0.121 0.000 0.616 196 A CB -0.595 18.579 19.000 0.290 0.000 0.823 196 A HN 0.412 nan 8.150 nan 0.000 0.442 197 I N 0.806 121.352 120.570 -0.041 0.000 2.226 197 I HA -0.236 3.934 4.170 0.000 0.000 0.245 197 I C 2.578 178.667 176.117 -0.046 0.000 1.100 197 I CA 2.080 63.368 61.300 -0.021 0.000 1.374 197 I CB -0.107 37.888 38.000 -0.008 0.000 1.057 197 I HN 0.401 nan 8.210 nan 0.000 0.413 198 S N -0.606 115.044 115.700 -0.082 0.000 2.493 198 S HA -0.232 4.238 4.470 0.000 0.000 0.243 198 S C 1.828 176.377 174.600 -0.086 0.000 0.991 198 S CA 0.933 59.086 58.200 -0.077 0.000 0.957 198 S CB -0.523 62.623 63.200 -0.089 0.000 0.756 198 S HN 0.517 nan 8.310 nan 0.000 0.521 199 Q N 1.088 120.816 119.800 -0.119 0.000 2.472 199 Q HA 0.260 4.600 4.340 0.000 0.000 0.208 199 Q C 1.127 177.112 176.000 -0.025 0.000 0.958 199 Q CA 0.546 56.296 55.803 -0.089 0.000 0.932 199 Q CB -0.149 28.524 28.738 -0.109 0.000 1.007 199 Q HN 0.567 nan 8.270 nan 0.000 0.508 200 S N -0.957 114.733 115.700 -0.016 0.000 2.650 200 S HA 0.303 4.773 4.470 0.000 0.000 0.240 200 S C 0.076 174.679 174.600 0.006 0.000 1.007 200 S CA -0.299 57.905 58.200 0.006 0.000 0.984 200 S CB 0.463 63.675 63.200 0.019 0.000 0.910 200 S HN 0.207 nan 8.310 nan 0.000 0.509 201 L N 1.069 122.290 121.223 -0.003 0.000 2.468 201 L HA 0.499 4.839 4.340 0.000 0.000 0.254 201 L C 1.308 178.181 176.870 0.005 0.000 1.171 201 L CA -0.075 54.766 54.840 0.002 0.000 0.809 201 L CB 0.639 42.694 42.059 -0.006 0.000 1.155 201 L HN 0.178 nan 8.230 nan 0.000 0.473 202 R N -0.620 119.886 120.500 0.010 0.000 4.561 202 R HA -0.082 4.258 4.340 0.000 0.000 0.041 202 R C 1.132 177.439 176.300 0.013 0.000 0.784 202 R CA 0.448 56.554 56.100 0.010 0.000 2.141 202 R CB -0.742 29.566 30.300 0.013 0.000 1.281 202 R HN 0.716 nan 8.270 nan 0.000 0.448 203 D N 0.748 121.158 120.400 0.017 0.000 2.137 203 D HA -0.181 4.459 4.640 0.000 0.000 0.189 203 D C 0.348 176.661 176.300 0.021 0.000 0.998 203 D CA 2.258 56.270 54.000 0.020 0.000 0.839 203 D CB 0.191 41.007 40.800 0.026 0.000 0.962 203 D HN 0.472 nan 8.370 nan 0.000 0.446 211 S N 4.299 119.993 115.700 -0.011 0.000 2.614 211 S HA 0.905 5.375 4.470 0.000 0.000 0.288 211 S C -1.211 173.380 174.600 -0.016 0.000 1.137 211 S CA -0.405 57.796 58.200 0.001 0.000 0.992 211 S CB 0.813 64.025 63.200 0.019 0.000 1.026 211 S HN 0.547 nan 8.310 nan 0.000 0.486 212 I N 3.031 123.590 120.570 -0.018 0.000 2.647 212 I HA 0.779 4.949 4.170 0.000 0.000 0.295 212 I C -0.329 175.735 176.117 -0.087 0.000 1.078 212 I CA -0.798 60.471 61.300 -0.051 0.000 1.048 212 I CB 2.223 40.159 38.000 -0.108 0.000 1.239 212 I HN 0.737 nan 8.210 nan 0.000 0.421 213 A N 6.132 128.858 122.820 -0.157 0.000 2.498 213 A HA 0.920 5.240 4.320 0.000 0.000 0.298 213 A C -1.464 175.931 177.584 -0.315 0.000 1.075 213 A CA -0.523 51.285 52.037 -0.381 0.000 0.714 213 A CB 2.076 20.779 19.000 -0.495 0.000 1.299 213 A HN 0.727 nan 8.150 nan 0.000 0.407 214 I N 0.834 121.149 120.570 -0.425 0.000 2.913 214 I HA 0.775 4.945 4.170 0.000 0.000 0.302 214 I C -1.830 174.174 176.117 -0.189 0.000 1.246 214 I CA -0.911 60.281 61.300 -0.181 0.000 1.010 214 I CB 2.144 40.147 38.000 0.004 0.000 1.259 214 I HN 0.709 nan 8.210 nan 0.000 0.434 215 V N 5.488 125.410 119.914 0.012 0.000 3.048 215 V HA 1.017 5.137 4.120 0.000 0.000 0.303 215 V C -0.526 175.578 176.094 0.017 0.000 1.214 215 V CA 0.539 62.884 62.300 0.075 0.000 0.984 215 V CB 1.883 33.858 31.823 0.254 0.000 1.054 215 V HN 1.101 nan 8.190 nan 0.000 0.430 216 G N 3.232 111.925 108.800 -0.178 0.000 2.428 216 G HA2 0.284 4.244 3.960 0.000 0.000 0.304 216 G HA3 0.284 4.244 3.960 0.000 0.000 0.304 216 G C -0.046 174.185 174.900 -1.114 0.000 1.303 216 G CA 0.110 44.790 45.100 -0.700 0.000 0.825 216 G HN 0.895 nan 8.290 nan 0.000 0.484 217 K N -0.987 118.427 120.400 -1.643 0.000 2.037 217 K HA -0.230 4.090 4.320 0.000 0.000 0.229 217 K C 0.534 176.833 176.600 -0.502 0.000 1.040 217 K CA 2.613 58.217 56.287 -1.138 0.000 0.981 217 K CB -0.058 32.104 32.500 -0.564 0.000 0.749 217 K HN 0.359 nan 8.250 nan 0.000 0.451 218 D N -0.635 119.571 120.400 -0.322 0.000 2.696 218 D HA 0.126 4.766 4.640 0.000 0.000 0.269 218 D C -1.051 175.198 176.300 -0.086 0.000 1.319 218 D CA 0.143 54.061 54.000 -0.137 0.000 0.826 218 D CB 1.259 42.019 40.800 -0.067 0.000 1.086 218 D HN 0.066 nan 8.370 nan 0.000 0.481 219 T N 2.746 117.223 114.554 -0.130 0.000 2.864 219 T HA 0.324 4.674 4.350 0.000 0.000 0.310 219 T C -2.604 172.094 174.700 -0.004 0.000 1.040 219 T CA -1.386 60.692 62.100 -0.037 0.000 0.977 219 T CB 2.457 71.331 68.868 0.011 0.000 0.976 219 T HN -0.065 nan 8.240 nan 0.000 0.459 220 P HA 0.146 nan 4.420 nan 0.000 0.271 220 P C 0.008 177.367 177.300 0.098 0.000 1.216 220 P CA -0.636 62.515 63.100 0.086 0.000 0.776 220 P CB 0.533 32.278 31.700 0.075 0.000 0.881 221 F N 3.899 123.845 119.950 -0.005 0.000 2.512 221 F HA 0.012 4.539 4.527 0.000 0.000 0.406 221 F C 0.201 175.952 175.800 -0.083 0.000 0.990 221 F CA 1.185 59.163 58.000 -0.037 0.000 1.137 221 F CB -0.130 38.846 39.000 -0.039 0.000 0.960 221 F HN 0.308 nan 8.300 nan 0.000 0.533 222 T N 6.300 120.542 114.554 -0.520 0.000 2.916 222 T HA 0.634 4.984 4.350 0.000 0.000 0.298 222 T C -0.668 173.539 174.700 -0.821 0.000 1.031 222 T CA -1.117 60.676 62.100 -0.510 0.000 0.993 222 T CB 1.629 70.240 68.868 -0.428 0.000 1.045 222 T HN 0.351 nan 8.240 nan 0.000 0.454 223 I N 2.394 122.608 120.570 -0.593 0.000 2.488 223 I HA 0.446 4.616 4.170 0.000 0.000 0.299 223 I C -0.846 174.958 176.117 -0.522 0.000 0.984 223 I CA -1.210 59.799 61.300 -0.486 0.000 1.250 223 I CB 0.920 38.818 38.000 -0.170 0.000 1.389 223 I HN 0.709 nan 8.210 nan 0.000 0.488 224 Y N 3.008 123.254 120.300 -0.090 0.000 2.361 224 Y HA 0.519 5.069 4.550 0.000 0.000 0.337 224 Y C -0.088 175.787 175.900 -0.043 0.000 0.965 224 Y CA -0.973 57.094 58.100 -0.055 0.000 1.091 224 Y CB 1.569 39.990 38.460 -0.065 0.000 1.182 224 Y HN 0.463 nan 8.280 nan 0.000 0.450 225 D N 0.727 121.212 120.400 0.142 0.000 2.596 225 D HA 0.503 5.143 4.640 0.000 0.000 0.234 225 D C 0.487 176.819 176.300 0.053 0.000 1.181 225 D CA 0.264 54.304 54.000 0.068 0.000 0.856 225 D CB 2.602 43.427 40.800 0.042 0.000 1.498 225 D HN 0.722 nan 8.370 nan 0.000 0.446 226 G N 1.686 110.494 108.800 0.013 0.000 2.594 226 G HA2 -0.390 3.570 3.960 0.000 0.000 0.297 226 G HA3 -0.390 3.570 3.960 0.000 0.000 0.297 226 G C 0.975 175.883 174.900 0.013 0.000 1.273 226 G CA 1.193 46.292 45.100 -0.001 0.000 0.974 226 G HN 0.558 nan 8.290 nan 0.000 0.552 227 E N 0.131 120.337 120.200 0.010 0.000 2.236 227 E HA -0.073 4.277 4.350 0.000 0.000 0.205 227 E C 2.725 179.333 176.600 0.013 0.000 1.028 227 E CA 2.862 59.266 56.400 0.006 0.000 0.827 227 E CB -1.022 28.681 29.700 0.005 0.000 0.735 227 E HN 1.392 nan 8.360 nan 0.000 0.470 228 A N 0.788 123.631 122.820 0.038 0.000 2.019 228 A HA -0.087 4.233 4.320 0.000 0.000 0.219 228 A C 2.272 179.878 177.584 0.036 0.000 1.164 228 A CA 1.630 53.690 52.037 0.038 0.000 0.644 228 A CB -0.519 18.568 19.000 0.146 0.000 0.805 228 A HN 0.331 nan 8.150 nan 0.000 0.449 229 V N -4.229 115.733 119.914 0.080 0.000 3.621 229 V HA 0.486 4.606 4.120 0.000 0.000 0.285 229 V C 2.044 178.238 176.094 0.167 0.000 1.346 229 V CA 0.621 63.018 62.300 0.161 0.000 1.104 229 V CB -0.789 31.077 31.823 0.072 0.000 0.913 229 V HN 0.416 nan 8.190 nan 0.000 0.432 230 A N 2.788 125.642 122.820 0.056 0.000 1.892 230 A HA -0.239 4.081 4.320 0.000 0.000 0.218 230 A C 2.120 179.684 177.584 -0.033 0.000 1.188 230 A CA 2.406 54.447 52.037 0.006 0.000 0.631 230 A CB -0.641 18.346 19.000 -0.022 0.000 0.822 230 A HN 0.699 nan 8.150 nan 0.000 0.447 231 K N -0.954 119.372 120.400 -0.122 0.000 2.664 231 K HA -0.104 4.216 4.320 0.000 0.000 0.193 231 K C 0.197 176.521 176.600 -0.460 0.000 1.028 231 K CA 1.186 57.290 56.287 -0.304 0.000 1.005 231 K CB -0.520 31.720 32.500 -0.433 0.000 0.815 231 K HN 0.657 nan 8.250 nan 0.000 0.496 232 Y N -0.014 120.244 120.300 -0.070 0.000 2.432 232 Y HA 0.366 4.916 4.550 0.000 0.000 0.252 232 Y C 1.093 176.965 175.900 -0.048 0.000 1.097 232 Y CA -0.757 57.308 58.100 -0.060 0.000 1.250 232 Y CB 0.565 38.988 38.460 -0.061 0.000 1.245 232 Y HN -0.130 nan 8.280 nan 0.000 0.522 233 I N 0.000 120.617 120.570 0.078 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.320 61.300 0.034 0.000 1.566 233 I CB 0.000 38.009 38.000 0.015 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494