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 3gpw_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 0.000 175.399 175.510 -0.186 0.000 1.280 2 N CA 0.000 52.712 53.050 -0.563 0.000 0.885 2 N CB 0.000 38.230 38.487 -0.429 0.000 1.341 5 R N 1.158 121.379 120.500 -0.465 0.000 2.265 5 R HA -0.362 3.978 4.340 0.000 0.000 0.256 5 R C 1.619 177.671 176.300 -0.413 0.000 1.120 5 R CA 2.886 58.512 56.100 -0.790 0.000 0.956 5 R CB -1.087 28.762 30.300 -0.751 0.000 0.925 5 R HN 0.610 nan 8.270 nan 0.000 0.448 6 N N 0.002 118.583 118.700 -0.199 0.000 2.184 6 N HA -0.175 4.565 4.740 0.000 0.000 0.190 6 N C 0.968 176.380 175.510 -0.163 0.000 1.011 6 N CA 2.140 55.112 53.050 -0.129 0.000 0.867 6 N CB -0.210 38.236 38.487 -0.068 0.000 0.993 6 N HN 0.434 nan 8.380 nan 0.000 0.433 7 N N -1.949 116.598 118.700 -0.255 0.000 2.463 7 N HA -0.005 4.735 4.740 0.000 0.000 0.181 7 N C -0.176 174.932 175.510 -0.670 0.000 1.078 7 N CA 0.290 53.052 53.050 -0.481 0.000 0.902 7 N CB 0.236 38.323 38.487 -0.667 0.000 0.970 7 N HN 0.371 nan 8.380 nan 0.000 0.451 8 Y N -0.720 119.499 120.300 -0.135 0.000 2.706 8 Y HA 0.191 4.741 4.550 0.000 0.000 0.255 8 Y C 0.056 175.971 175.900 0.024 0.000 1.163 8 Y CA -0.557 57.515 58.100 -0.047 0.000 1.174 8 Y CB 0.319 38.758 38.460 -0.035 0.000 1.200 8 Y HN 0.048 nan 8.280 nan 0.000 0.544 9 D N -1.925 118.498 120.400 0.037 0.000 2.563 9 D HA 0.146 4.786 4.640 0.000 0.000 0.237 9 D C 1.586 177.903 176.300 0.029 0.000 1.282 9 D CA 0.089 54.105 54.000 0.027 0.000 0.816 9 D CB -0.154 40.601 40.800 -0.075 0.000 1.066 9 D HN 0.235 nan 8.370 nan 0.000 0.501 10 G N 0.508 109.318 108.800 0.016 0.000 2.744 10 G HA2 0.188 4.148 3.960 0.000 0.000 0.211 10 G HA3 0.188 4.148 3.960 0.000 0.000 0.211 10 G C -0.256 174.664 174.900 0.033 0.000 1.143 10 G CA 0.506 45.620 45.100 0.024 0.000 0.788 10 G HN 0.520 nan 8.290 nan 0.000 0.534 11 D N -4.288 116.128 120.400 0.026 0.000 2.766 11 D HA 0.152 4.792 4.640 0.000 0.000 0.244 11 D C 0.490 176.782 176.300 -0.013 0.000 1.198 11 D CA -0.428 53.584 54.000 0.019 0.000 0.739 11 D CB 0.003 40.856 40.800 0.088 0.000 1.379 11 D HN -0.155 nan 8.370 nan 0.000 0.437 12 T N -0.423 114.106 114.554 -0.042 0.000 2.977 12 T HA -0.108 4.242 4.350 0.000 0.000 0.271 12 T C 1.517 176.144 174.700 -0.121 0.000 1.105 12 T CA 0.753 62.799 62.100 -0.091 0.000 1.116 12 T CB -0.056 68.759 68.868 -0.088 0.000 0.878 12 T HN 0.332 nan 8.240 nan 0.000 0.509 13 V N 1.851 121.734 119.914 -0.050 0.000 3.630 13 V HA 0.115 4.235 4.120 0.000 0.000 0.273 13 V C 0.241 176.274 176.094 -0.100 0.000 1.248 13 V CA 0.682 62.943 62.300 -0.065 0.000 1.170 13 V CB -0.778 31.072 31.823 0.045 0.000 0.899 13 V HN 0.429 nan 8.190 nan 0.000 0.457 14 T N 0.734 115.226 114.554 -0.103 0.000 2.792 14 T HA 0.472 4.822 4.350 0.000 0.000 0.280 14 T C -0.804 173.860 174.700 -0.060 0.000 0.990 14 T CA -0.198 61.885 62.100 -0.029 0.000 0.960 14 T CB 1.243 70.153 68.868 0.070 0.000 0.939 14 T HN 0.040 nan 8.240 nan 0.000 0.439 15 F N 2.717 122.691 119.950 0.041 0.000 2.385 15 F HA 0.467 4.994 4.527 0.000 0.000 0.336 15 F C 1.369 177.154 175.800 -0.025 0.000 1.100 15 F CA -0.680 57.309 58.000 -0.019 0.000 1.116 15 F CB 1.140 40.120 39.000 -0.033 0.000 1.166 15 F HN 0.593 nan 8.300 nan 0.000 0.511 16 S N 2.789 118.552 115.700 0.105 0.000 2.655 16 S HA 0.377 4.847 4.470 0.000 0.000 0.265 16 S C -2.119 172.330 174.600 -0.252 0.000 1.240 16 S CA -1.171 56.884 58.200 -0.241 0.000 0.986 16 S CB 1.104 64.223 63.200 -0.134 0.000 0.985 16 S HN 0.384 nan 8.310 nan 0.000 0.562 17 P HA 0.085 nan 4.420 nan 0.000 0.242 17 P C 0.566 177.852 177.300 -0.023 0.000 1.198 17 P CA 0.504 63.523 63.100 -0.134 0.000 0.756 17 P CB -0.386 31.289 31.700 -0.041 0.000 0.911 18 I N -4.538 116.043 120.570 0.019 0.000 4.471 18 I HA -0.271 3.899 4.170 0.000 0.000 0.057 18 I C 1.594 177.728 176.117 0.029 0.000 0.605 18 I CA 1.441 62.750 61.300 0.015 0.000 1.033 18 I CB -2.601 35.406 38.000 0.011 0.000 0.926 18 I HN 0.273 nan 8.210 nan 0.000 0.163 19 G N 3.336 112.087 108.800 -0.082 0.000 2.352 19 G HA2 -0.362 3.598 3.960 0.000 0.000 0.295 19 G HA3 -0.362 3.598 3.960 0.000 0.000 0.295 19 G C 0.508 175.425 174.900 0.029 0.000 0.991 19 G CA 1.448 46.460 45.100 -0.146 0.000 0.796 19 G HN 0.694 nan 8.290 nan 0.000 0.511 20 R N -1.254 119.227 120.500 -0.032 0.000 2.573 20 R HA 0.727 5.067 4.340 0.000 0.000 0.272 20 R C 0.076 176.217 176.300 -0.264 0.000 1.009 20 R CA -0.850 55.118 56.100 -0.220 0.000 1.059 20 R CB 1.072 31.034 30.300 -0.563 0.000 1.112 20 R HN 0.145 nan 8.270 nan 0.000 0.517 21 L N 2.888 123.896 121.223 -0.359 0.000 2.408 21 L HA 0.274 4.614 4.340 0.000 0.000 0.257 21 L C 0.163 176.792 176.870 -0.402 0.000 1.053 21 L CA -0.347 54.293 54.840 -0.333 0.000 0.922 21 L CB 0.611 42.515 42.059 -0.258 0.000 1.261 21 L HN 0.647 nan 8.230 nan 0.000 0.458 22 F N 0.128 119.917 119.950 -0.268 0.000 2.120 22 F HA -0.236 4.291 4.527 0.000 0.000 0.300 22 F C 2.507 177.844 175.800 -0.772 0.000 1.095 22 F CA 1.312 58.984 58.000 -0.547 0.000 1.249 22 F CB -0.164 38.458 39.000 -0.631 0.000 0.995 22 F HN 0.524 nan 8.300 nan 0.000 0.480 23 Q N 0.242 119.841 119.800 -0.335 0.000 2.096 23 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 23 Q C 2.616 178.547 176.000 -0.114 0.000 0.982 23 Q CA 1.439 57.114 55.803 -0.213 0.000 0.850 23 Q CB -0.939 27.739 28.738 -0.099 0.000 0.901 23 Q HN 0.321 nan 8.270 nan 0.000 0.422 24 V N 1.054 120.890 119.914 -0.131 0.000 2.343 24 V HA -0.234 3.886 4.120 0.000 0.000 0.247 24 V C 2.127 178.196 176.094 -0.040 0.000 1.051 24 V CA 1.848 64.101 62.300 -0.078 0.000 1.036 24 V CB -0.465 31.296 31.823 -0.103 0.000 0.654 24 V HN 0.390 nan 8.190 nan 0.000 0.451 25 E N -0.813 119.345 120.200 -0.070 0.000 2.110 25 E HA -0.202 4.148 4.350 0.000 0.000 0.193 25 E C 2.221 178.946 176.600 0.208 0.000 0.988 25 E CA 1.359 57.781 56.400 0.036 0.000 0.804 25 E CB -0.166 29.552 29.700 0.029 0.000 0.745 25 E HN 0.629 nan 8.360 nan 0.000 0.458 26 Y N 0.325 120.673 120.300 0.081 0.000 2.293 26 Y HA -0.069 4.481 4.550 0.000 0.000 0.291 26 Y C 2.279 178.201 175.900 0.037 0.000 1.137 26 Y CA 0.531 58.671 58.100 0.065 0.000 1.202 26 Y CB -0.994 37.505 38.460 0.065 0.000 0.990 26 Y HN 0.037 nan 8.280 nan 0.000 0.537 27 A N -0.158 122.769 122.820 0.178 0.000 1.873 27 A HA -0.116 4.204 4.320 0.000 0.000 0.215 27 A C 2.162 179.794 177.584 0.080 0.000 1.186 27 A CA 1.179 53.278 52.037 0.103 0.000 0.616 27 A CB -0.975 18.063 19.000 0.064 0.000 0.823 27 A HN 0.285 nan 8.150 nan 0.000 0.442 28 L N -0.050 121.212 121.223 0.064 0.000 2.189 28 L HA -0.167 4.173 4.340 0.000 0.000 0.214 28 L C 2.295 179.200 176.870 0.058 0.000 1.097 28 L CA 2.137 57.000 54.840 0.039 0.000 0.764 28 L CB -0.858 41.215 42.059 0.025 0.000 0.900 28 L HN 0.510 nan 8.230 nan 0.000 0.436 29 E N -0.496 119.758 120.200 0.090 0.000 2.150 29 E HA -0.121 4.229 4.350 0.000 0.000 0.193 29 E C 2.248 178.880 176.600 0.052 0.000 0.985 29 E CA 1.124 57.569 56.400 0.075 0.000 0.814 29 E CB -0.138 29.614 29.700 0.086 0.000 0.752 29 E HN 0.391 nan 8.360 nan 0.000 0.466 30 A N 0.106 122.960 122.820 0.057 0.000 1.972 30 A HA -0.140 4.180 4.320 0.000 0.000 0.219 30 A C 2.179 179.790 177.584 0.044 0.000 1.169 30 A CA 1.328 53.392 52.037 0.046 0.000 0.635 30 A CB -0.584 18.448 19.000 0.053 0.000 0.810 30 A HN 0.321 nan 8.150 nan 0.000 0.446 31 I N -0.790 119.807 120.570 0.046 0.000 2.163 31 I HA -0.214 3.956 4.170 0.000 0.000 0.240 31 I C 2.339 178.479 176.117 0.038 0.000 1.081 31 I CA 1.540 62.866 61.300 0.043 0.000 1.353 31 I CB -0.194 37.826 38.000 0.034 0.000 1.054 31 I HN 0.072 nan 8.210 nan 0.000 0.407 32 K N 0.464 120.886 120.400 0.035 0.000 2.160 32 K HA -0.252 4.068 4.320 0.000 0.000 0.206 32 K C 2.043 178.661 176.600 0.030 0.000 1.047 32 K CA 1.261 57.568 56.287 0.033 0.000 0.930 32 K CB -0.276 32.244 32.500 0.033 0.000 0.720 32 K HN 0.334 nan 8.250 nan 0.000 0.450 33 Q N -0.147 119.670 119.800 0.028 0.000 2.472 33 Q HA 0.023 4.363 4.340 0.000 0.000 0.208 33 Q C 0.311 176.326 176.000 0.025 0.000 0.958 33 Q CA 0.178 55.995 55.803 0.023 0.000 0.932 33 Q CB 0.169 28.917 28.738 0.018 0.000 1.007 33 Q HN 0.273 nan 8.270 nan 0.000 0.508 34 G N 0.192 109.011 108.800 0.032 0.000 2.476 34 G HA2 0.219 4.179 3.960 0.000 0.000 0.286 34 G HA3 0.219 4.179 3.960 0.000 0.000 0.286 34 G C -0.852 174.070 174.900 0.036 0.000 1.177 34 G CA -0.457 44.664 45.100 0.035 0.000 0.870 34 G HN 0.172 nan 8.290 nan 0.000 0.528 35 S N -0.684 115.039 115.700 0.038 0.000 2.568 35 S HA 0.100 4.570 4.470 0.000 0.000 0.282 35 S C 0.671 175.297 174.600 0.043 0.000 1.338 35 S CA -0.524 57.701 58.200 0.042 0.000 1.045 35 S CB 0.870 64.100 63.200 0.050 0.000 0.873 35 S HN 0.792 nan 8.310 nan 0.000 0.516 36 V N 4.174 124.112 119.914 0.040 0.000 2.843 36 V HA 0.520 4.640 4.120 0.000 0.000 0.305 36 V C 0.397 176.514 176.094 0.039 0.000 1.065 36 V CA 0.780 63.103 62.300 0.038 0.000 1.116 36 V CB 1.341 33.183 31.823 0.031 0.000 0.968 36 V HN 1.038 nan 8.190 nan 0.000 0.487 37 T N 4.480 119.058 114.554 0.041 0.000 2.923 37 T HA 0.629 4.979 4.350 0.000 0.000 0.311 37 T C -1.359 173.367 174.700 0.044 0.000 1.183 37 T CA -0.376 61.748 62.100 0.041 0.000 1.020 37 T CB 1.455 70.353 68.868 0.050 0.000 1.165 37 T HN 0.647 nan 8.240 nan 0.000 0.482 38 V N 2.189 122.127 119.914 0.040 0.000 2.960 38 V HA 0.979 5.099 4.120 0.000 0.000 0.315 38 V C 0.585 176.711 176.094 0.054 0.000 1.087 38 V CA -0.594 61.736 62.300 0.049 0.000 0.982 38 V CB 2.145 33.994 31.823 0.043 0.000 1.039 38 V HN 1.165 nan 8.190 nan 0.000 0.437 39 G N 2.312 111.153 108.800 0.068 0.000 2.701 39 G HA2 0.793 4.753 3.960 0.000 0.000 0.300 39 G HA3 0.793 4.753 3.960 0.000 0.000 0.300 39 G C -1.517 173.437 174.900 0.089 0.000 1.410 39 G CA -0.543 44.602 45.100 0.074 0.000 1.014 39 G HN 1.109 nan 8.290 nan 0.000 0.509 40 L N -0.218 121.060 121.223 0.092 0.000 2.582 40 L HA 0.973 5.313 4.340 0.000 0.000 0.257 40 L C -0.999 175.938 176.870 0.112 0.000 0.974 40 L CA -1.444 53.462 54.840 0.110 0.000 0.851 40 L CB 2.485 44.610 42.059 0.110 0.000 1.424 40 L HN 0.836 nan 8.230 nan 0.000 0.412 41 R N 0.616 121.195 120.500 0.133 0.000 2.740 41 R HA 0.820 5.160 4.340 0.000 0.000 0.273 41 R C -0.811 175.575 176.300 0.143 0.000 0.998 41 R CA -0.056 56.126 56.100 0.137 0.000 0.900 41 R CB 1.979 32.356 30.300 0.128 0.000 1.223 41 R HN 0.934 nan 8.270 nan 0.000 0.466 42 S N 0.681 116.463 115.700 0.137 0.000 3.006 42 S HA 0.311 4.781 4.470 0.000 0.000 0.225 42 S C 0.261 174.939 174.600 0.129 0.000 1.097 42 S CA -0.724 57.548 58.200 0.120 0.000 1.260 42 S CB 0.329 63.596 63.200 0.111 0.000 1.085 42 S HN 0.723 nan 8.310 nan 0.000 0.568 43 N N 0.720 119.495 118.700 0.125 0.000 2.220 43 N HA 0.150 4.890 4.740 0.000 0.000 0.195 43 N C 1.014 176.626 175.510 0.169 0.000 1.123 43 N CA 1.075 54.196 53.050 0.118 0.000 0.874 43 N CB 0.666 39.207 38.487 0.090 0.000 0.995 43 N HN 0.839 nan 8.380 nan 0.000 0.498 44 T N -3.174 111.492 114.554 0.187 0.000 2.964 44 T HA 0.212 4.562 4.350 0.000 0.000 0.249 44 T C 0.334 174.966 174.700 -0.114 0.000 1.000 44 T CA 0.343 62.514 62.100 0.119 0.000 0.992 44 T CB 0.434 69.421 68.868 0.198 0.000 1.087 44 T HN -0.017 nan 8.240 nan 0.000 0.489 45 H N 0.490 119.587 119.070 0.044 0.000 2.949 45 H HA 0.859 5.415 4.556 0.000 0.000 0.356 45 H C -0.931 174.443 175.328 0.077 0.000 1.212 45 H CA -0.565 55.501 56.048 0.030 0.000 1.136 45 H CB 1.886 31.646 29.762 -0.002 0.000 1.869 45 H HN 0.438 nan 8.280 nan 0.000 0.556 46 A N 0.953 123.894 122.820 0.202 0.000 2.422 46 A HA 0.694 5.014 4.320 0.000 0.000 0.302 46 A C -1.398 176.249 177.584 0.105 0.000 1.041 46 A CA -0.568 51.559 52.037 0.149 0.000 0.708 46 A CB 1.153 20.246 19.000 0.156 0.000 1.257 46 A HN 0.372 nan 8.150 nan 0.000 0.414 47 V N 2.351 122.310 119.914 0.075 0.000 2.823 47 V HA 0.580 4.700 4.120 0.000 0.000 0.312 47 V C -0.643 175.462 176.094 0.019 0.000 1.072 47 V CA -0.487 61.825 62.300 0.020 0.000 0.937 47 V CB 1.948 33.773 31.823 0.003 0.000 1.013 47 V HN 0.794 nan 8.190 nan 0.000 0.430 48 L N 3.780 124.990 121.223 -0.021 0.000 2.376 48 L HA 0.691 5.031 4.340 0.000 0.000 0.275 48 L C -1.188 175.664 176.870 -0.029 0.000 0.987 48 L CA -0.691 54.151 54.840 0.002 0.000 0.828 48 L CB 2.129 44.208 42.059 0.032 0.000 1.249 48 L HN 0.379 nan 8.230 nan 0.000 0.409 49 V N 2.494 122.401 119.914 -0.012 0.000 2.444 49 V HA 0.801 4.921 4.120 0.000 0.000 0.294 49 V C -0.148 175.945 176.094 -0.001 0.000 1.022 49 V CA -0.494 61.790 62.300 -0.027 0.000 0.850 49 V CB 1.587 33.388 31.823 -0.037 0.000 0.992 49 V HN 0.814 nan 8.190 nan 0.000 0.426 50 A N 4.515 127.336 122.820 0.002 0.000 2.393 50 A HA 0.839 5.159 4.320 0.000 0.000 0.306 50 A C -1.210 176.389 177.584 0.025 0.000 1.050 50 A CA -0.655 51.395 52.037 0.022 0.000 0.724 50 A CB 1.599 20.621 19.000 0.036 0.000 1.248 50 A HN 0.847 nan 8.150 nan 0.000 0.424 51 L N 2.208 123.452 121.223 0.035 0.000 2.325 51 L HA 0.353 4.693 4.340 0.000 0.000 0.284 51 L C 0.129 177.049 176.870 0.084 0.000 1.089 51 L CA 0.284 55.153 54.840 0.049 0.000 0.836 51 L CB 0.099 42.186 42.059 0.047 0.000 1.184 51 L HN 0.622 nan 8.230 nan 0.000 0.444 52 K N 5.310 125.779 120.400 0.115 0.000 2.249 52 K HA 0.317 4.637 4.320 0.000 0.000 0.280 52 K C -0.301 176.477 176.600 0.297 0.000 1.033 52 K CA -0.450 55.950 56.287 0.188 0.000 0.946 52 K CB 1.058 33.687 32.500 0.214 0.000 1.005 52 K HN 0.550 nan 8.250 nan 0.000 0.469 53 R N 2.766 123.364 120.500 0.164 0.000 2.532 53 R HA 0.151 4.491 4.340 0.000 0.000 0.295 53 R C -0.664 175.544 176.300 -0.152 0.000 0.968 53 R CA -0.679 55.450 56.100 0.049 0.000 0.916 53 R CB 0.749 31.061 30.300 0.019 0.000 1.124 53 R HN 0.785 nan 8.270 nan 0.000 0.463 54 N N 3.105 121.553 118.700 -0.421 0.000 2.384 54 N HA 0.248 4.988 4.740 0.000 0.000 0.301 54 N C -0.248 175.090 175.510 -0.287 0.000 1.133 54 N CA -0.461 52.240 53.050 -0.581 0.000 0.853 54 N CB 1.953 39.690 38.487 -1.250 0.000 1.241 54 N HN 0.553 nan 8.380 nan 0.000 0.502 55 A N 1.582 124.280 122.820 -0.205 0.000 1.831 55 A HA 0.057 4.377 4.320 0.000 0.000 0.213 55 A C 0.142 177.661 177.584 -0.108 0.000 1.223 55 A CA 1.301 53.267 52.037 -0.118 0.000 0.604 55 A CB -0.651 18.301 19.000 -0.081 0.000 0.878 55 A HN 0.789 nan 8.150 nan 0.000 0.450 56 D N -2.735 117.602 120.400 -0.104 0.000 2.616 56 D HA 0.514 5.154 4.640 0.000 0.000 0.260 56 D C 0.118 176.367 176.300 -0.085 0.000 1.158 56 D CA -0.428 53.528 54.000 -0.072 0.000 1.085 56 D CB 0.647 41.421 40.800 -0.044 0.000 1.222 56 D HN 0.071 nan 8.370 nan 0.000 0.626 57 E N -0.546 119.630 120.200 -0.040 0.000 2.479 57 E HA 0.186 4.536 4.350 0.000 0.000 0.193 57 E C 0.372 176.976 176.600 0.006 0.000 1.049 57 E CA 0.240 56.634 56.400 -0.010 0.000 0.870 57 E CB 0.214 29.922 29.700 0.013 0.000 0.944 57 E HN 0.167 nan 8.360 nan 0.000 0.492 58 L N -0.590 120.626 121.223 -0.011 0.000 2.693 58 L HA 0.238 4.578 4.340 0.000 0.000 0.235 58 L C 0.679 177.546 176.870 -0.005 0.000 1.127 58 L CA 0.006 54.847 54.840 0.001 0.000 0.914 58 L CB 0.266 42.324 42.059 -0.002 0.000 1.193 58 L HN -0.049 nan 8.230 nan 0.000 0.502 59 S N -1.501 114.178 115.700 -0.034 0.000 2.718 59 S HA 0.702 5.172 4.470 0.000 0.000 0.300 59 S C 0.392 174.964 174.600 -0.047 0.000 1.117 59 S CA -0.194 57.978 58.200 -0.047 0.000 1.002 59 S CB 1.678 64.829 63.200 -0.083 0.000 1.092 59 S HN 0.193 nan 8.310 nan 0.000 0.542 64 Q N 4.328 124.185 119.800 0.094 0.000 2.308 64 Q HA 0.019 4.359 4.340 0.000 0.000 0.313 64 Q C 0.073 176.125 176.000 0.086 0.000 1.075 64 Q CA 0.115 55.961 55.803 0.071 0.000 0.995 64 Q CB 0.624 29.385 28.738 0.039 0.000 1.107 64 Q HN 0.602 nan 8.270 nan 0.000 0.380 65 K N 3.687 124.131 120.400 0.073 0.000 2.489 65 K HA -0.015 4.305 4.320 0.000 0.000 0.278 65 K C -0.291 176.346 176.600 0.062 0.000 1.000 65 K CA 0.236 56.563 56.287 0.067 0.000 1.012 65 K CB 0.771 33.305 32.500 0.056 0.000 0.903 65 K HN 0.498 nan 8.250 nan 0.000 0.485 66 K N 2.987 123.425 120.400 0.063 0.000 2.438 66 K HA 0.247 4.567 4.320 0.000 0.000 0.206 66 K C -0.116 176.523 176.600 0.065 0.000 1.081 66 K CA -0.109 56.214 56.287 0.061 0.000 1.053 66 K CB 0.447 32.984 32.500 0.062 0.000 0.908 66 K HN 0.606 nan 8.250 nan 0.000 0.556 67 I N 2.601 123.214 120.570 0.072 0.000 2.433 67 I HA 0.414 4.584 4.170 0.000 0.000 0.292 67 I C -0.397 175.786 176.117 0.110 0.000 1.001 67 I CA -0.922 60.441 61.300 0.105 0.000 1.119 67 I CB 1.747 39.816 38.000 0.114 0.000 1.289 67 I HN -0.199 nan 8.210 nan 0.000 0.438 68 I N 4.966 125.592 120.570 0.095 0.000 2.498 68 I HA 0.364 4.534 4.170 0.000 0.000 0.290 68 I C -0.316 175.736 176.117 -0.108 0.000 1.032 68 I CA -0.821 60.491 61.300 0.020 0.000 1.073 68 I CB 2.184 40.168 38.000 -0.026 0.000 1.251 68 I HN 0.589 nan 8.210 nan 0.000 0.426 69 K N 3.999 124.314 120.400 -0.142 0.000 2.258 69 K HA 0.329 4.649 4.320 0.000 0.000 0.284 69 K C 0.070 176.448 176.600 -0.371 0.000 1.051 69 K CA -0.402 55.596 56.287 -0.483 0.000 0.923 69 K CB 1.440 33.863 32.500 -0.128 0.000 1.046 69 K HN 0.791 nan 8.250 nan 0.000 0.474 70 C N 3.017 122.023 119.300 -0.490 0.000 2.611 70 C HA 0.241 4.701 4.460 0.000 0.000 0.282 70 C C 0.530 175.383 174.990 -0.229 0.000 1.321 70 C CA -0.058 58.778 59.018 -0.304 0.000 1.747 70 C CB -0.481 27.073 27.740 -0.310 0.000 2.124 70 C HN 0.924 nan 8.230 nan 0.000 0.531 71 D N -1.498 118.742 120.400 -0.266 0.000 2.851 71 D HA 0.112 4.752 4.640 0.000 0.000 0.339 71 D C 0.000 176.269 176.300 -0.052 0.000 1.347 71 D CA -0.324 53.616 54.000 -0.100 0.000 0.888 71 D CB 0.533 41.326 40.800 -0.013 0.000 1.431 71 D HN -0.208 nan 8.370 nan 0.000 0.509 72 E N -0.687 119.575 120.200 0.105 0.000 2.347 72 E HA -0.088 4.262 4.350 0.000 0.000 0.196 72 E C 0.821 177.553 176.600 0.221 0.000 1.008 72 E CA 0.910 57.397 56.400 0.145 0.000 0.852 72 E CB -0.230 29.549 29.700 0.133 0.000 0.783 72 E HN 0.562 nan 8.360 nan 0.000 0.505 73 H N -2.767 116.337 119.070 0.057 0.000 2.923 73 H HA 0.509 5.065 4.556 0.000 0.000 0.268 73 H C 0.492 175.872 175.328 0.087 0.000 1.148 73 H CA -0.341 55.772 56.048 0.109 0.000 1.146 73 H CB 0.514 30.335 29.762 0.099 0.000 1.607 73 H HN -0.124 nan 8.280 nan 0.000 0.566 74 M N 0.844 120.168 119.600 -0.460 0.000 2.520 74 M HA 0.589 5.069 4.480 0.000 0.000 0.283 74 M C -1.525 174.285 176.300 -0.817 0.000 1.237 74 M CA -0.454 54.536 55.300 -0.516 0.000 0.885 74 M CB 2.619 34.818 32.600 -0.669 0.000 1.727 74 M HN 0.462 nan 8.290 nan 0.000 0.468 75 G N 2.556 110.930 108.800 -0.711 0.000 2.523 75 G HA2 0.624 4.584 3.960 0.000 0.000 0.291 75 G HA3 0.624 4.584 3.960 0.000 0.000 0.291 75 G C -2.324 172.452 174.900 -0.207 0.000 1.450 75 G CA -0.765 43.743 45.100 -0.987 0.000 0.790 75 G HN 1.005 nan 8.290 nan 0.000 0.496 76 L N -1.771 119.405 121.223 -0.078 0.000 2.502 76 L HA 0.997 5.337 4.340 0.000 0.000 0.253 76 L C -0.563 176.362 176.870 0.092 0.000 1.070 76 L CA -0.914 53.947 54.840 0.034 0.000 0.871 76 L CB 1.783 43.819 42.059 -0.038 0.000 1.487 76 L HN 1.023 nan 8.230 nan 0.000 0.408 77 S N 1.125 116.874 115.700 0.082 0.000 2.526 77 S HA 0.806 5.276 4.470 0.000 0.000 0.293 77 S C -0.720 173.923 174.600 0.072 0.000 1.092 77 S CA -0.733 57.515 58.200 0.080 0.000 0.980 77 S CB 1.829 65.076 63.200 0.079 0.000 1.048 77 S HN 0.868 nan 8.310 nan 0.000 0.483 78 L N -0.358 120.906 121.223 0.069 0.000 2.333 78 L HA 1.068 5.408 4.340 0.000 0.000 0.269 78 L C -0.524 176.390 176.870 0.073 0.000 1.010 78 L CA -1.142 53.743 54.840 0.075 0.000 0.818 78 L CB 1.619 43.718 42.059 0.067 0.000 1.306 78 L HN 0.961 nan 8.230 nan 0.000 0.430 79 A N 1.244 124.112 122.820 0.080 0.000 2.499 79 A HA 0.907 5.227 4.320 0.000 0.000 0.280 79 A C 0.074 177.700 177.584 0.071 0.000 1.135 79 A CA 0.294 52.371 52.037 0.068 0.000 0.744 79 A CB 0.377 19.415 19.000 0.062 0.000 1.213 79 A HN 1.828 nan 8.150 nan 0.000 0.434 80 G N 0.518 109.356 108.800 0.064 0.000 2.225 80 G HA2 0.161 4.121 3.960 0.000 0.000 0.203 80 G HA3 0.161 4.121 3.960 0.000 0.000 0.203 80 G C -0.859 174.079 174.900 0.063 0.000 1.335 80 G CA -0.636 44.503 45.100 0.064 0.000 1.183 80 G HN 1.026 nan 8.290 nan 0.000 0.488 81 L N 1.969 123.235 121.223 0.071 0.000 2.530 81 L HA 0.381 4.721 4.340 0.000 0.000 0.273 81 L C 2.168 179.080 176.870 0.071 0.000 1.141 81 L CA 0.293 55.172 54.840 0.064 0.000 0.905 81 L CB 0.810 42.909 42.059 0.066 0.000 1.202 81 L HN 0.922 nan 8.230 nan 0.000 0.473 82 A N 6.284 129.137 122.820 0.054 0.000 1.892 82 A HA -0.116 4.204 4.320 0.000 0.000 0.218 82 A C -0.203 177.415 177.584 0.055 0.000 1.188 82 A CA 1.489 53.557 52.037 0.052 0.000 0.631 82 A CB -1.359 17.665 19.000 0.040 0.000 0.822 82 A HN 0.638 nan 8.150 nan 0.000 0.447 83 P HA -0.149 nan 4.420 nan 0.000 0.216 83 P C 0.422 177.768 177.300 0.078 0.000 1.153 83 P CA 1.609 64.739 63.100 0.050 0.000 0.858 83 P CB -0.149 31.572 31.700 0.035 0.000 0.789 84 D N -1.245 119.220 120.400 0.109 0.000 2.219 84 D HA -0.073 4.567 4.640 0.000 0.000 0.205 84 D C 1.910 178.309 176.300 0.165 0.000 0.970 84 D CA 1.215 55.338 54.000 0.204 0.000 0.851 84 D CB -0.643 40.323 40.800 0.277 0.000 0.943 84 D HN 0.104 nan 8.370 nan 0.000 0.488 85 A N 0.397 123.276 122.820 0.100 0.000 1.970 85 A HA -0.085 4.235 4.320 0.000 0.000 0.216 85 A C 2.137 179.735 177.584 0.023 0.000 1.170 85 A CA 0.971 53.037 52.037 0.048 0.000 0.645 85 A CB -0.314 18.716 19.000 0.049 0.000 0.816 85 A HN 0.102 nan 8.150 nan 0.000 0.447 86 R N -0.236 120.289 120.500 0.041 0.000 2.081 86 R HA -0.096 4.244 4.340 0.000 0.000 0.235 86 R C 1.856 178.177 176.300 0.035 0.000 1.131 86 R CA 1.828 57.946 56.100 0.030 0.000 0.960 86 R CB -0.402 29.919 30.300 0.034 0.000 0.856 86 R HN 0.267 nan 8.270 nan 0.000 0.436 87 V N 1.313 121.266 119.914 0.065 0.000 2.261 87 V HA -0.252 3.868 4.120 0.000 0.000 0.246 87 V C 2.378 178.502 176.094 0.051 0.000 1.047 87 V CA 1.805 64.157 62.300 0.086 0.000 1.015 87 V CB -0.393 31.531 31.823 0.167 0.000 0.642 87 V HN 0.346 nan 8.190 nan 0.000 0.446 88 L N 0.677 121.888 121.223 -0.020 0.000 2.093 88 L HA -0.148 4.192 4.340 0.000 0.000 0.208 88 L C 2.723 179.546 176.870 -0.078 0.000 1.085 88 L CA 1.834 56.585 54.840 -0.149 0.000 0.755 88 L CB -0.698 41.148 42.059 -0.354 0.000 0.904 88 L HN 0.564 nan 8.230 nan 0.000 0.435 89 S N -0.765 114.894 115.700 -0.069 0.000 2.387 89 S HA -0.201 4.269 4.470 0.000 0.000 0.226 89 S C 1.848 176.419 174.600 -0.048 0.000 1.026 89 S CA 1.159 59.312 58.200 -0.078 0.000 0.972 89 S CB -0.617 62.540 63.200 -0.071 0.000 0.814 89 S HN 0.455 nan 8.310 nan 0.000 0.477 90 N N 0.652 119.348 118.700 -0.006 0.000 2.120 90 N HA -0.207 4.533 4.740 0.000 0.000 0.188 90 N C 1.714 177.236 175.510 0.021 0.000 1.024 90 N CA 1.664 54.718 53.050 0.006 0.000 0.852 90 N CB -0.444 38.062 38.487 0.031 0.000 1.003 90 N HN 0.665 nan 8.380 nan 0.000 0.424 91 Y N 0.901 121.155 120.300 -0.076 0.000 2.242 91 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 91 Y C 2.263 178.106 175.900 -0.095 0.000 1.137 91 Y CA 0.913 58.964 58.100 -0.081 0.000 1.181 91 Y CB -0.272 38.128 38.460 -0.101 0.000 0.989 91 Y HN 0.041 nan 8.280 nan 0.000 0.527 92 L N 0.736 121.886 121.223 -0.122 0.000 2.156 92 L HA -0.077 4.263 4.340 0.000 0.000 0.208 92 L C 2.304 179.052 176.870 -0.204 0.000 1.095 92 L CA 1.484 56.198 54.840 -0.211 0.000 0.770 92 L CB -0.588 41.377 42.059 -0.156 0.000 0.914 92 L HN 0.108 nan 8.230 nan 0.000 0.439 93 R N -1.124 119.287 120.500 -0.149 0.000 2.075 93 R HA -0.146 4.194 4.340 0.000 0.000 0.232 93 R C 2.207 178.446 176.300 -0.103 0.000 1.126 93 R CA 1.703 57.734 56.100 -0.115 0.000 0.963 93 R CB -0.277 29.974 30.300 -0.081 0.000 0.858 93 R HN 0.537 nan 8.270 nan 0.000 0.435 94 Q N -0.046 119.675 119.800 -0.133 0.000 2.079 94 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 94 Q C 2.156 178.081 176.000 -0.125 0.000 0.974 94 Q CA 0.947 56.684 55.803 -0.111 0.000 0.840 94 Q CB 0.026 28.689 28.738 -0.125 0.000 0.898 94 Q HN 0.248 nan 8.270 nan 0.000 0.430 95 Q N 0.049 119.680 119.800 -0.283 0.000 2.124 95 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 95 Q C 2.196 178.171 176.000 -0.041 0.000 0.977 95 Q CA 1.076 56.742 55.803 -0.227 0.000 0.850 95 Q CB -0.548 27.950 28.738 -0.402 0.000 0.901 95 Q HN 0.440 nan 8.270 nan 0.000 0.429 96 C N 0.513 119.781 119.300 -0.052 0.000 2.457 96 C HA -0.053 4.407 4.460 0.000 0.000 0.278 96 C C 2.514 177.539 174.990 0.058 0.000 1.309 96 C CA 0.400 59.434 59.018 0.027 0.000 1.735 96 C CB -1.215 26.532 27.740 0.012 0.000 1.992 96 C HN 0.607 nan 8.230 nan 0.000 0.493 97 N N -0.831 117.890 118.700 0.035 0.000 2.120 97 N HA -0.190 4.550 4.740 0.000 0.000 0.188 97 N C 1.762 177.314 175.510 0.071 0.000 1.024 97 N CA 1.216 54.290 53.050 0.040 0.000 0.852 97 N CB -0.207 38.295 38.487 0.024 0.000 1.003 97 N HN 0.641 nan 8.380 nan 0.000 0.424 98 Y N 1.360 121.648 120.300 -0.021 0.000 2.114 98 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 98 Y C 2.902 178.844 175.900 0.069 0.000 1.143 98 Y CA 1.870 59.974 58.100 0.006 0.000 1.135 98 Y CB -0.786 37.673 38.460 -0.001 0.000 0.980 98 Y HN -0.031 nan 8.280 nan 0.000 0.499 99 S N -0.919 114.924 115.700 0.240 0.000 2.374 99 S HA -0.247 4.223 4.470 0.000 0.000 0.227 99 S C 2.250 176.919 174.600 0.114 0.000 1.037 99 S CA 1.907 60.240 58.200 0.222 0.000 1.024 99 S CB -0.695 62.593 63.200 0.147 0.000 0.861 99 S HN 0.593 nan 8.310 nan 0.000 0.456 100 S N 1.359 117.084 115.700 0.042 0.000 2.338 100 S HA 0.045 4.515 4.470 0.000 0.000 0.218 100 S C 1.843 176.410 174.600 -0.055 0.000 1.032 100 S CA 1.479 59.678 58.200 -0.001 0.000 0.999 100 S CB -0.597 62.601 63.200 -0.004 0.000 0.905 100 S HN 0.480 nan 8.310 nan 0.000 0.439 101 L N 1.034 122.197 121.223 -0.100 0.000 2.012 101 L HA -0.119 4.221 4.340 0.000 0.000 0.210 101 L C 2.358 179.074 176.870 -0.256 0.000 1.073 101 L CA 1.096 55.842 54.840 -0.156 0.000 0.748 101 L CB -0.756 41.209 42.059 -0.156 0.000 0.891 101 L HN 0.204 nan 8.230 nan 0.000 0.431 102 V N -1.369 118.289 119.914 -0.426 0.000 2.346 102 V HA -0.175 3.945 4.120 0.000 0.000 0.244 102 V C 1.668 177.360 176.094 -0.669 0.000 1.037 102 V CA 1.652 63.556 62.300 -0.661 0.000 1.029 102 V CB -0.339 30.817 31.823 -1.111 0.000 0.663 102 V HN 0.267 nan 8.190 nan 0.000 0.454 103 F N -0.632 119.217 119.950 -0.168 0.000 2.678 103 F HA 0.342 4.869 4.527 0.000 0.000 0.305 103 F C 1.188 176.941 175.800 -0.078 0.000 1.090 103 F CA 0.152 58.094 58.000 -0.097 0.000 1.272 103 F CB -0.549 38.411 39.000 -0.067 0.000 1.060 103 F HN 0.189 nan 8.300 nan 0.000 0.576 104 N N 1.839 120.563 118.700 0.040 0.000 2.727 104 N HA -0.264 4.476 4.740 0.000 0.000 0.249 104 N C -0.003 175.525 175.510 0.029 0.000 1.048 104 N CA 0.068 53.125 53.050 0.011 0.000 0.714 104 N CB -0.332 38.152 38.487 -0.006 0.000 0.959 104 N HN 0.401 nan 8.380 nan 0.000 0.544 105 R N 1.014 121.543 120.500 0.049 0.000 2.686 105 R HA 0.317 4.657 4.340 0.000 0.000 0.283 105 R C -1.013 175.269 176.300 -0.029 0.000 0.978 105 R CA -0.740 55.367 56.100 0.011 0.000 0.897 105 R CB 1.080 31.400 30.300 0.034 0.000 1.192 105 R HN 0.069 nan 8.270 nan 0.000 0.457 106 K N 3.090 123.424 120.400 -0.110 0.000 2.249 106 K HA 0.151 4.471 4.320 0.000 0.000 0.280 106 K C -0.319 176.222 176.600 -0.097 0.000 1.033 106 K CA -0.653 55.499 56.287 -0.224 0.000 0.946 106 K CB 0.902 33.065 32.500 -0.563 0.000 1.005 106 K HN 0.296 nan 8.250 nan 0.000 0.469 107 L N 3.072 124.326 121.223 0.051 0.000 2.477 107 L HA 0.064 4.404 4.340 0.000 0.000 0.272 107 L C -0.203 176.742 176.870 0.125 0.000 1.157 107 L CA 0.526 55.420 54.840 0.090 0.000 0.889 107 L CB 0.144 42.258 42.059 0.092 0.000 1.158 107 L HN 0.754 nan 8.230 nan 0.000 0.473 108 A N 4.819 127.646 122.820 0.012 0.000 2.511 108 A HA 0.226 4.546 4.320 0.000 0.000 0.242 108 A C 1.313 178.841 177.584 -0.092 0.000 1.069 108 A CA 0.032 52.042 52.037 -0.045 0.000 0.763 108 A CB 0.248 19.197 19.000 -0.084 0.000 1.001 108 A HN 0.783 nan 8.150 nan 0.000 0.498 109 V N 2.283 122.096 119.914 -0.169 0.000 2.469 109 V HA -0.247 3.873 4.120 0.000 0.000 0.251 109 V C 2.418 178.358 176.094 -0.257 0.000 1.064 109 V CA 2.496 64.669 62.300 -0.212 0.000 1.066 109 V CB -0.907 30.765 31.823 -0.252 0.000 0.667 109 V HN 1.100 nan 8.190 nan 0.000 0.461 110 E N 0.293 120.301 120.200 -0.319 0.000 2.150 110 E HA -0.258 4.092 4.350 0.000 0.000 0.193 110 E C 2.339 178.744 176.600 -0.325 0.000 0.985 110 E CA 1.138 57.343 56.400 -0.325 0.000 0.814 110 E CB -0.030 29.523 29.700 -0.246 0.000 0.752 110 E HN 0.505 nan 8.360 nan 0.000 0.466 111 R N 0.175 120.601 120.500 -0.123 0.000 2.090 111 R HA -0.015 4.325 4.340 0.000 0.000 0.228 111 R C 2.120 178.402 176.300 -0.031 0.000 1.110 111 R CA 1.342 57.454 56.100 0.020 0.000 0.973 111 R CB -0.329 29.979 30.300 0.014 0.000 0.869 111 R HN 0.203 nan 8.270 nan 0.000 0.440 112 A N -0.041 122.724 122.820 -0.091 0.000 1.902 112 A HA -0.047 4.273 4.320 0.000 0.000 0.217 112 A C 2.344 179.868 177.584 -0.100 0.000 1.181 112 A CA 1.650 53.632 52.037 -0.093 0.000 0.623 112 A CB -1.372 17.555 19.000 -0.123 0.000 0.818 112 A HN 0.550 nan 8.150 nan 0.000 0.443 113 G N -1.106 107.593 108.800 -0.169 0.000 2.446 113 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 113 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 113 G C 1.474 176.313 174.900 -0.101 0.000 1.168 113 G CA 1.152 46.153 45.100 -0.166 0.000 0.771 113 G HN 0.659 nan 8.290 nan 0.000 0.551 114 H N 0.404 119.470 119.070 -0.007 0.000 2.387 114 H HA 0.043 4.599 4.556 0.000 0.000 0.299 114 H C 2.728 178.067 175.328 0.019 0.000 1.090 114 H CA 0.968 57.019 56.048 0.005 0.000 1.332 114 H CB -0.361 29.395 29.762 -0.010 0.000 1.386 114 H HN 0.287 nan 8.280 nan 0.000 0.516 115 L N 0.044 121.349 121.223 0.137 0.000 2.093 115 L HA -0.132 4.208 4.340 0.000 0.000 0.208 115 L C 2.603 179.546 176.870 0.123 0.000 1.085 115 L CA 0.606 55.535 54.840 0.148 0.000 0.755 115 L CB -0.345 41.801 42.059 0.146 0.000 0.904 115 L HN 0.145 nan 8.230 nan 0.000 0.435 116 L N -0.956 120.285 121.223 0.029 0.000 2.072 116 L HA -0.248 4.092 4.340 0.000 0.000 0.205 116 L C 2.927 179.799 176.870 0.002 0.000 1.079 116 L CA 1.066 55.827 54.840 -0.131 0.000 0.752 116 L CB -0.541 41.305 42.059 -0.354 0.000 0.906 116 L HN 0.496 nan 8.230 nan 0.000 0.436 117 C N 0.588 119.961 119.300 0.122 0.000 2.413 117 C HA -0.211 4.249 4.460 0.000 0.000 0.277 117 C C 2.411 177.462 174.990 0.102 0.000 1.228 117 C CA 1.442 60.565 59.018 0.175 0.000 1.731 117 C CB -0.717 27.113 27.740 0.149 0.000 2.042 117 C HN 0.529 nan 8.230 nan 0.000 0.468 118 D N 0.169 120.610 120.400 0.068 0.000 2.178 118 D HA -0.112 4.528 4.640 0.000 0.000 0.201 118 D C 2.241 178.535 176.300 -0.011 0.000 0.980 118 D CA 1.098 55.118 54.000 0.035 0.000 0.842 118 D CB -0.500 40.323 40.800 0.038 0.000 0.948 118 D HN 0.666 nan 8.370 nan 0.000 0.472 119 K N 0.352 120.702 120.400 -0.082 0.000 2.116 119 K HA 0.033 4.353 4.320 0.000 0.000 0.203 119 K C 1.925 178.495 176.600 -0.049 0.000 1.052 119 K CA 0.812 56.987 56.287 -0.187 0.000 0.952 119 K CB 0.118 32.304 32.500 -0.523 0.000 0.729 119 K HN 0.011 nan 8.250 nan 0.000 0.446 120 A N 1.085 123.905 122.820 -0.001 0.000 1.929 120 A HA -0.159 4.161 4.320 0.000 0.000 0.216 120 A C 2.070 179.741 177.584 0.144 0.000 1.176 120 A CA 1.017 53.144 52.037 0.150 0.000 0.628 120 A CB -0.450 18.711 19.000 0.268 0.000 0.816 120 A HN 0.336 nan 8.150 nan 0.000 0.444 121 Q N 0.434 120.283 119.800 0.081 0.000 2.084 121 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 121 Q C 1.789 177.812 176.000 0.038 0.000 0.978 121 Q CA 1.931 57.763 55.803 0.049 0.000 0.844 121 Q CB -0.214 28.546 28.738 0.036 0.000 0.898 121 Q HN 0.718 nan 8.270 nan 0.000 0.426 122 K N 0.188 120.611 120.400 0.038 0.000 2.152 122 K HA -0.076 4.244 4.320 0.000 0.000 0.206 122 K C 1.493 178.105 176.600 0.020 0.000 1.048 122 K CA 1.105 57.405 56.287 0.022 0.000 0.933 122 K CB -0.050 32.458 32.500 0.012 0.000 0.721 122 K HN 0.255 nan 8.250 nan 0.000 0.447 123 N N 0.612 119.344 118.700 0.053 0.000 2.434 123 N HA -0.041 4.699 4.740 0.000 0.000 0.196 123 N C 0.625 176.129 175.510 -0.011 0.000 1.183 123 N CA 0.965 54.023 53.050 0.014 0.000 0.849 123 N CB 0.589 39.096 38.487 0.033 0.000 0.992 123 N HN 0.304 nan 8.380 nan 0.000 0.460 124 T N -4.022 110.525 114.554 -0.012 0.000 3.111 124 T HA 0.150 4.500 4.350 0.000 0.000 0.284 124 T C 1.031 175.683 174.700 -0.081 0.000 0.983 124 T CA -0.285 61.785 62.100 -0.051 0.000 0.900 124 T CB 0.595 69.436 68.868 -0.046 0.000 1.132 124 T HN -0.018 nan 8.240 nan 0.000 0.531 125 Q N 0.204 119.973 119.800 -0.052 0.000 2.157 125 Q HA 0.429 4.769 4.340 0.000 0.000 0.235 125 Q C -0.459 175.527 176.000 -0.024 0.000 0.803 125 Q CA -0.117 55.653 55.803 -0.054 0.000 0.967 125 Q CB 1.090 29.810 28.738 -0.029 0.000 1.150 125 Q HN 0.363 nan 8.270 nan 0.000 0.482 126 S N 0.012 115.706 115.700 -0.010 0.000 2.532 126 S HA 0.320 4.790 4.470 0.000 0.000 0.301 126 S C -1.344 173.288 174.600 0.053 0.000 1.083 126 S CA -0.572 57.644 58.200 0.026 0.000 1.025 126 S CB 0.941 64.150 63.200 0.015 0.000 1.056 126 S HN 0.287 nan 8.310 nan 0.000 0.494 127 Y N 1.747 122.022 120.300 -0.043 0.000 2.497 127 Y HA 0.431 4.981 4.550 0.000 0.000 0.334 127 Y C 1.300 177.176 175.900 -0.039 0.000 1.199 127 Y CA 1.509 59.585 58.100 -0.041 0.000 1.425 127 Y CB 0.167 38.608 38.460 -0.032 0.000 1.291 127 Y HN 0.915 nan 8.280 nan 0.000 0.562 128 G N 2.704 111.073 108.800 -0.718 0.000 2.420 128 G HA2 -0.245 3.715 3.960 0.000 0.000 0.221 128 G HA3 -0.245 3.715 3.960 0.000 0.000 0.221 128 G C 0.643 175.366 174.900 -0.296 0.000 1.117 128 G CA 0.036 44.800 45.100 -0.560 0.000 0.657 128 G HN 1.259 nan 8.290 nan 0.000 0.512 129 G N 0.234 108.914 108.800 -0.200 0.000 2.535 129 G HA2 0.698 4.658 3.960 0.000 0.000 0.282 129 G HA3 0.698 4.658 3.960 0.000 0.000 0.282 129 G C 0.086 174.893 174.900 -0.156 0.000 1.350 129 G CA 0.299 45.301 45.100 -0.163 0.000 1.039 129 G HN 1.319 nan 8.290 nan 0.000 0.509 130 R N -1.208 119.194 120.500 -0.164 0.000 2.707 130 R HA 0.547 4.887 4.340 0.000 0.000 0.272 130 R C -3.223 172.981 176.300 -0.159 0.000 1.011 130 R CA -1.578 54.440 56.100 -0.137 0.000 0.893 130 R CB 1.382 31.607 30.300 -0.126 0.000 1.233 130 R HN 0.250 nan 8.270 nan 0.000 0.464 131 P HA 0.088 nan 4.420 nan 0.000 0.272 131 P C -1.132 176.139 177.300 -0.047 0.000 1.240 131 P CA -0.268 62.813 63.100 -0.030 0.000 0.791 131 P CB 0.234 31.939 31.700 0.008 0.000 0.978 132 Y N -0.328 119.991 120.300 0.031 0.000 2.411 132 Y HA 0.382 4.932 4.550 0.000 0.000 0.333 132 Y C 1.747 177.678 175.900 0.052 0.000 1.186 132 Y CA 0.585 58.721 58.100 0.060 0.000 1.381 132 Y CB 0.171 38.712 38.460 0.134 0.000 1.273 132 Y HN 0.379 nan 8.280 nan 0.000 0.546 133 G N 2.132 111.037 108.800 0.175 0.000 4.464 133 G HA2 0.452 4.412 3.960 0.000 0.000 0.297 133 G HA3 0.452 4.412 3.960 0.000 0.000 0.297 133 G C -1.387 173.592 174.900 0.130 0.000 1.342 133 G CA -0.186 44.985 45.100 0.119 0.000 1.335 133 G HN 0.512 nan 8.290 nan 0.000 0.609 134 V N -0.192 119.824 119.914 0.169 0.000 3.077 134 V HA 0.848 4.968 4.120 0.000 0.000 0.299 134 V C -0.221 175.981 176.094 0.180 0.000 1.276 134 V CA -0.210 62.187 62.300 0.161 0.000 0.993 134 V CB 2.170 34.100 31.823 0.179 0.000 1.076 134 V HN 0.538 nan 8.190 nan 0.000 0.434 135 G N 4.456 113.340 108.800 0.139 0.000 2.400 135 G HA2 0.758 4.718 3.960 0.000 0.000 0.333 135 G HA3 0.758 4.718 3.960 0.000 0.000 0.333 135 G C -1.543 173.485 174.900 0.214 0.000 1.143 135 G CA -0.669 44.514 45.100 0.137 0.000 0.914 135 G HN 0.816 nan 8.290 nan 0.000 0.480 136 L N 0.791 122.200 121.223 0.310 0.000 2.401 136 L HA 0.522 4.862 4.340 0.000 0.000 0.266 136 L C -0.666 176.304 176.870 0.167 0.000 0.991 136 L CA -0.748 54.224 54.840 0.220 0.000 0.818 136 L CB 2.538 44.702 42.059 0.175 0.000 1.321 136 L HN 0.225 nan 8.230 nan 0.000 0.413 137 L N 3.931 125.217 121.223 0.104 0.000 2.316 137 L HA 0.524 4.864 4.340 0.000 0.000 0.280 137 L C -0.980 175.932 176.870 0.069 0.000 1.006 137 L CA -0.503 54.389 54.840 0.087 0.000 0.836 137 L CB 1.801 43.908 42.059 0.081 0.000 1.221 137 L HN 0.408 nan 8.230 nan 0.000 0.418 138 I N 4.939 125.540 120.570 0.051 0.000 2.359 138 I HA 0.436 4.606 4.170 0.000 0.000 0.294 138 I C 0.071 176.223 176.117 0.057 0.000 0.987 138 I CA -0.220 61.094 61.300 0.024 0.000 1.225 138 I CB 1.555 39.535 38.000 -0.034 0.000 1.366 138 I HN 0.401 nan 8.210 nan 0.000 0.466 139 I N 2.394 123.021 120.570 0.095 0.000 2.689 139 I HA 1.070 5.240 4.170 0.000 0.000 0.299 139 I C -0.134 176.073 176.117 0.150 0.000 1.059 139 I CA -0.429 60.957 61.300 0.144 0.000 1.055 139 I CB 2.287 40.396 38.000 0.182 0.000 1.243 139 I HN 0.631 nan 8.210 nan 0.000 0.425 140 G N 2.992 111.898 108.800 0.178 0.000 2.579 140 G HA2 0.414 4.374 3.960 0.000 0.000 0.292 140 G HA3 0.414 4.374 3.960 0.000 0.000 0.292 140 G C -2.672 172.406 174.900 0.296 0.000 1.484 140 G CA -0.616 44.593 45.100 0.181 0.000 0.813 140 G HN 0.668 nan 8.290 nan 0.000 0.515 141 Y N 2.166 122.571 120.300 0.176 0.000 2.334 141 Y HA 0.537 5.087 4.550 0.000 0.000 0.336 141 Y C -0.212 175.829 175.900 0.235 0.000 0.960 141 Y CA -0.513 57.687 58.100 0.166 0.000 1.164 141 Y CB 1.335 39.839 38.460 0.074 0.000 1.155 141 Y HN 0.849 nan 8.280 nan 0.000 0.478 142 D N 2.187 122.557 120.400 -0.049 0.000 2.808 142 D HA 0.242 4.882 4.640 0.000 0.000 0.249 142 D C 0.207 176.406 176.300 -0.169 0.000 1.151 142 D CA -0.602 53.393 54.000 -0.009 0.000 1.089 142 D CB 0.633 41.473 40.800 0.067 0.000 1.295 142 D HN 0.314 nan 8.370 nan 0.000 0.631 143 K N -0.893 119.456 120.400 -0.086 0.000 2.574 143 K HA 0.018 4.338 4.320 0.000 0.000 0.193 143 K C 0.639 177.191 176.600 -0.080 0.000 1.035 143 K CA 0.943 57.181 56.287 -0.082 0.000 0.982 143 K CB -0.170 32.299 32.500 -0.051 0.000 0.795 143 K HN 0.457 nan 8.250 nan 0.000 0.491 144 S N -1.306 114.362 115.700 -0.053 0.000 2.855 144 S HA 0.349 4.819 4.470 0.000 0.000 0.249 144 S C 0.548 175.070 174.600 -0.131 0.000 1.033 144 S CA -0.141 58.053 58.200 -0.010 0.000 1.038 144 S CB 0.900 64.160 63.200 0.102 0.000 0.960 144 S HN 0.381 nan 8.310 nan 0.000 0.548 145 G N 1.313 109.860 108.800 -0.422 0.000 2.472 145 G HA2 0.295 4.255 3.960 0.000 0.000 0.205 145 G HA3 0.295 4.255 3.960 0.000 0.000 0.205 145 G C -0.100 174.338 174.900 -0.770 0.000 1.270 145 G CA -0.436 44.245 45.100 -0.698 0.000 0.974 145 G HN 1.382 nan 8.290 nan 0.000 0.542 146 A N 0.283 122.893 122.820 -0.349 0.000 2.340 146 A HA 0.751 5.071 4.320 0.000 0.000 0.268 146 A C 0.067 177.358 177.584 -0.487 0.000 1.100 146 A CA 0.163 52.143 52.037 -0.095 0.000 0.803 146 A CB 0.353 19.438 19.000 0.141 0.000 1.043 146 A HN 1.097 nan 8.150 nan 0.000 0.488 147 H N 0.389 119.498 119.070 0.066 0.000 3.012 147 H HA 0.585 5.141 4.556 0.000 0.000 0.367 147 H C -1.753 173.595 175.328 0.033 0.000 1.211 147 H CA -0.592 55.467 56.048 0.018 0.000 1.139 147 H CB 1.781 31.530 29.762 -0.021 0.000 1.838 147 H HN 0.573 nan 8.280 nan 0.000 0.550 148 L N 2.581 123.886 121.223 0.136 0.000 2.436 148 L HA 0.469 4.809 4.340 0.000 0.000 0.268 148 L C -1.974 174.926 176.870 0.052 0.000 0.974 148 L CA -0.553 54.340 54.840 0.088 0.000 0.826 148 L CB 1.555 43.661 42.059 0.078 0.000 1.291 148 L HN 0.346 nan 8.230 nan 0.000 0.406 149 L N 3.634 124.884 121.223 0.044 0.000 2.370 149 L HA 0.619 4.959 4.340 0.000 0.000 0.266 149 L C -0.491 176.411 176.870 0.053 0.000 1.002 149 L CA -0.274 54.582 54.840 0.026 0.000 0.818 149 L CB 2.013 44.071 42.059 -0.002 0.000 1.325 149 L HN 0.684 nan 8.230 nan 0.000 0.418 150 E N 1.922 122.156 120.200 0.056 0.000 2.165 150 E HA 0.332 4.682 4.350 0.000 0.000 0.266 150 E C -1.834 174.832 176.600 0.110 0.000 0.889 150 E CA -0.584 55.862 56.400 0.076 0.000 0.756 150 E CB 1.371 31.097 29.700 0.043 0.000 1.131 150 E HN 0.398 nan 8.360 nan 0.000 0.411 151 F N 4.413 124.353 119.950 -0.017 0.000 2.444 151 F HA 0.374 4.901 4.527 0.000 0.000 0.342 151 F C -0.853 174.939 175.800 -0.014 0.000 1.121 151 F CA -0.517 57.467 58.000 -0.027 0.000 0.997 151 F CB 1.154 40.128 39.000 -0.044 0.000 1.130 151 F HN 0.297 nan 8.300 nan 0.000 0.454 152 Q N 7.326 126.635 119.800 -0.819 0.000 2.312 152 Q HA 0.322 4.662 4.340 0.000 0.000 0.263 152 Q C -2.065 173.312 176.000 -1.038 0.000 0.995 152 Q CA -2.291 53.086 55.803 -0.710 0.000 0.853 152 Q CB 1.856 30.405 28.738 -0.315 0.000 1.300 152 Q HN 0.423 nan 8.270 nan 0.000 0.448 153 P HA -0.204 nan 4.420 nan 0.000 0.219 153 P C 1.111 178.301 177.300 -0.184 0.000 1.144 153 P CA 1.592 64.500 63.100 -0.320 0.000 0.806 153 P CB 0.313 31.976 31.700 -0.062 0.000 0.771 154 S N -2.051 113.524 115.700 -0.207 0.000 2.442 154 S HA 0.018 4.488 4.470 0.000 0.000 0.236 154 S C 1.792 176.336 174.600 -0.092 0.000 1.007 154 S CA 1.153 59.283 58.200 -0.116 0.000 0.965 154 S CB -1.240 61.896 63.200 -0.106 0.000 0.773 154 S HN 0.303 nan 8.310 nan 0.000 0.504 155 G N 0.801 109.503 108.800 -0.164 0.000 2.192 155 G HA2 -0.177 3.783 3.960 0.000 0.000 0.193 155 G HA3 -0.177 3.783 3.960 0.000 0.000 0.193 155 G C -0.307 174.575 174.900 -0.030 0.000 0.999 155 G CA -0.258 44.820 45.100 -0.036 0.000 0.659 155 G HN 0.470 nan 8.290 nan 0.000 0.503 156 N N 0.718 119.352 118.700 -0.110 0.000 2.430 156 N HA 0.465 5.205 4.740 0.000 0.000 0.265 156 N C -0.335 175.147 175.510 -0.047 0.000 1.100 156 N CA 0.249 53.264 53.050 -0.058 0.000 0.961 156 N CB 2.000 40.448 38.487 -0.065 0.000 1.075 156 N HN 0.132 nan 8.380 nan 0.000 0.478 157 V N 2.227 122.157 119.914 0.027 0.000 2.487 157 V HA 0.455 4.575 4.120 0.000 0.000 0.298 157 V C 0.064 176.166 176.094 0.013 0.000 1.028 157 V CA -0.535 61.798 62.300 0.054 0.000 0.860 157 V CB 1.991 33.873 31.823 0.099 0.000 0.991 157 V HN 0.572 nan 8.190 nan 0.000 0.427 158 T N 3.412 117.970 114.554 0.007 0.000 2.876 158 T HA 0.452 4.802 4.350 0.000 0.000 0.289 158 T C -0.676 174.012 174.700 -0.019 0.000 1.014 158 T CA -0.574 61.521 62.100 -0.010 0.000 0.986 158 T CB 2.204 71.068 68.868 -0.006 0.000 1.021 158 T HN 0.763 nan 8.240 nan 0.000 0.458 159 E N 2.380 122.556 120.200 -0.040 0.000 2.197 159 E HA 0.628 4.978 4.350 0.000 0.000 0.281 159 E C -1.091 175.454 176.600 -0.091 0.000 0.995 159 E CA -0.495 55.873 56.400 -0.054 0.000 0.808 159 E CB 0.554 30.217 29.700 -0.060 0.000 1.093 159 E HN 0.450 nan 8.360 nan 0.000 0.394 160 L N 2.857 124.025 121.223 -0.092 0.000 2.301 160 L HA 0.332 4.672 4.340 0.000 0.000 0.249 160 L C -0.208 176.570 176.870 -0.154 0.000 1.069 160 L CA -0.937 53.828 54.840 -0.125 0.000 0.865 160 L CB 0.718 42.774 42.059 -0.004 0.000 1.467 160 L HN 0.610 nan 8.230 nan 0.000 0.419 161 Y N -0.113 120.209 120.300 0.037 0.000 2.448 161 Y HA 0.421 4.971 4.550 0.000 0.000 0.289 161 Y C 1.141 177.066 175.900 0.042 0.000 1.114 161 Y CA 0.448 58.568 58.100 0.034 0.000 1.235 161 Y CB 0.557 39.030 38.460 0.022 0.000 1.045 161 Y HN 0.583 nan 8.280 nan 0.000 0.554 162 G N -1.807 107.107 108.800 0.191 0.000 2.547 162 G HA2 0.481 4.441 3.960 0.000 0.000 0.291 162 G HA3 0.481 4.441 3.960 0.000 0.000 0.291 162 G C -1.316 173.649 174.900 0.109 0.000 1.471 162 G CA -0.056 45.126 45.100 0.137 0.000 0.798 162 G HN -0.072 nan 8.290 nan 0.000 0.504 163 T N -1.881 112.731 114.554 0.096 0.000 2.636 163 T HA 0.781 5.131 4.350 0.000 0.000 0.298 163 T C -1.666 173.080 174.700 0.077 0.000 1.849 163 T CA 0.760 62.909 62.100 0.082 0.000 0.963 163 T CB 0.908 69.816 68.868 0.067 0.000 1.907 163 T HN 2.429 nan 8.240 nan 0.000 0.496 164 A N 1.202 124.062 122.820 0.067 0.000 2.594 164 A HA 0.885 5.205 4.320 0.000 0.000 0.295 164 A C -1.260 176.355 177.584 0.051 0.000 1.071 164 A CA -0.659 51.414 52.037 0.060 0.000 0.685 164 A CB 1.099 20.135 19.000 0.060 0.000 1.285 164 A HN 1.408 nan 8.150 nan 0.000 0.405 165 I N -1.439 119.160 120.570 0.049 0.000 2.865 165 I HA 0.960 5.130 4.170 0.000 0.000 0.302 165 I C 0.242 176.384 176.117 0.043 0.000 1.140 165 I CA -0.348 60.978 61.300 0.044 0.000 1.021 165 I CB 2.117 40.145 38.000 0.046 0.000 1.233 165 I HN 2.029 nan 8.210 nan 0.000 0.427 166 G N 2.314 111.137 108.800 0.039 0.000 2.422 166 G HA2 0.355 4.315 3.960 0.000 0.000 0.607 166 G HA3 0.355 4.315 3.960 0.000 0.000 0.607 166 G C -0.602 174.318 174.900 0.034 0.000 1.270 166 G CA -0.398 44.725 45.100 0.038 0.000 0.992 166 G HN 1.523 nan 8.290 nan 0.000 0.499 167 A N -0.200 122.639 122.820 0.032 0.000 2.492 167 A HA 0.630 4.950 4.320 0.000 0.000 0.254 167 A C 1.478 179.079 177.584 0.028 0.000 1.091 167 A CA 1.466 53.520 52.037 0.028 0.000 0.768 167 A CB -0.399 18.616 19.000 0.026 0.000 1.028 167 A HN 1.976 nan 8.150 nan 0.000 0.498 168 R N 0.942 121.458 120.500 0.027 0.000 3.953 168 R HA -0.242 4.098 4.340 0.000 0.000 0.340 168 R C 1.511 177.829 176.300 0.030 0.000 1.195 168 R CA 1.066 57.181 56.100 0.027 0.000 0.929 168 R CB -2.664 27.649 30.300 0.023 0.000 1.402 168 R HN 1.113 nan 8.270 nan 0.000 0.540 169 S N 0.093 115.813 115.700 0.033 0.000 2.402 169 S HA -0.309 4.161 4.470 0.000 0.000 0.233 169 S C 1.759 176.386 174.600 0.044 0.000 1.030 169 S CA 1.425 59.648 58.200 0.038 0.000 1.003 169 S CB -0.085 63.139 63.200 0.039 0.000 0.813 169 S HN 0.406 nan 8.310 nan 0.000 0.477 170 Q N 2.192 122.017 119.800 0.042 0.000 2.248 170 Q HA 0.010 4.350 4.340 0.000 0.000 0.208 170 Q C 1.963 177.996 176.000 0.054 0.000 0.984 170 Q CA 1.832 57.662 55.803 0.046 0.000 0.875 170 Q CB -1.359 27.402 28.738 0.038 0.000 0.910 170 Q HN 0.651 nan 8.270 nan 0.000 0.433 171 G N -0.132 108.697 108.800 0.049 0.000 2.484 171 G HA2 -0.229 3.731 3.960 0.000 0.000 0.215 171 G HA3 -0.229 3.731 3.960 0.000 0.000 0.215 171 G C 1.473 176.424 174.900 0.086 0.000 1.219 171 G CA 1.319 46.452 45.100 0.055 0.000 0.791 171 G HN 0.545 nan 8.290 nan 0.000 0.550 172 A N 0.505 123.368 122.820 0.071 0.000 1.940 172 A HA -0.086 4.234 4.320 0.000 0.000 0.219 172 A C 2.243 179.928 177.584 0.170 0.000 1.176 172 A CA 2.305 54.405 52.037 0.105 0.000 0.631 172 A CB -0.470 18.565 19.000 0.058 0.000 0.814 172 A HN 0.425 nan 8.150 nan 0.000 0.446 173 K N -1.132 119.337 120.400 0.114 0.000 2.057 173 K HA -0.128 4.192 4.320 0.000 0.000 0.207 173 K C 2.010 178.669 176.600 0.098 0.000 1.049 173 K CA 1.831 58.179 56.287 0.101 0.000 0.931 173 K CB -0.248 32.295 32.500 0.072 0.000 0.714 173 K HN 0.481 nan 8.250 nan 0.000 0.440 174 T N -0.115 114.498 114.554 0.098 0.000 2.812 174 T HA -0.157 4.194 4.350 0.000 0.000 0.264 174 T C 1.378 176.127 174.700 0.080 0.000 1.042 174 T CA 1.261 63.407 62.100 0.075 0.000 1.140 174 T CB -0.395 68.515 68.868 0.070 0.000 0.870 174 T HN 0.370 nan 8.240 nan 0.000 0.445 175 Y N 1.896 122.208 120.300 0.019 0.000 2.128 175 Y HA -0.137 4.413 4.550 0.000 0.000 0.284 175 Y C 1.945 177.855 175.900 0.018 0.000 1.154 175 Y CA 1.275 59.385 58.100 0.017 0.000 1.149 175 Y CB -0.551 37.920 38.460 0.017 0.000 0.976 175 Y HN 0.115 nan 8.280 nan 0.000 0.505 176 L N 0.225 121.462 121.223 0.023 0.000 2.056 176 L HA -0.196 4.144 4.340 0.000 0.000 0.207 176 L C 2.515 179.324 176.870 -0.101 0.000 1.078 176 L CA 1.857 56.658 54.840 -0.065 0.000 0.749 176 L CB -0.605 41.520 42.059 0.111 0.000 0.901 176 L HN 0.287 nan 8.230 nan 0.000 0.433 177 E N -0.365 119.814 120.200 -0.035 0.000 2.401 177 E HA -0.217 4.133 4.350 0.000 0.000 0.199 177 E C 2.267 178.822 176.600 -0.075 0.000 1.023 177 E CA 0.555 56.939 56.400 -0.027 0.000 0.859 177 E CB 0.237 29.941 29.700 0.007 0.000 0.780 177 E HN 0.196 nan 8.360 nan 0.000 0.523 178 R N -0.632 119.784 120.500 -0.139 0.000 2.087 178 R HA 0.054 4.394 4.340 0.000 0.000 0.213 178 R C 1.833 178.002 176.300 -0.218 0.000 1.137 178 R CA 1.360 57.365 56.100 -0.158 0.000 1.022 178 R CB -0.483 29.720 30.300 -0.161 0.000 0.920 178 R HN 0.078 nan 8.270 nan 0.000 0.451 179 T N 2.700 117.028 114.554 -0.378 0.000 3.155 179 T HA -0.056 4.294 4.350 0.000 0.000 0.264 179 T C 1.071 175.646 174.700 -0.209 0.000 1.160 179 T CA -0.067 61.817 62.100 -0.360 0.000 1.075 179 T CB -0.390 68.096 68.868 -0.637 0.000 0.921 179 T HN -0.015 nan 8.240 nan 0.000 0.533 184 G N 2.241 111.102 108.800 0.101 0.000 2.143 184 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 184 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 184 G C 0.159 175.043 174.900 -0.026 0.000 0.991 184 G CA 0.429 45.572 45.100 0.072 0.000 0.689 184 G HN 0.631 nan 8.290 nan 0.000 0.522 185 N N 0.024 118.653 118.700 -0.118 0.000 2.722 185 N HA 0.327 5.067 4.740 0.000 0.000 0.242 185 N C -0.853 174.528 175.510 -0.215 0.000 1.398 185 N CA -1.167 51.804 53.050 -0.130 0.000 0.755 185 N CB 1.276 39.728 38.487 -0.058 0.000 1.268 185 N HN 0.016 nan 8.380 nan 0.000 0.522 186 P HA -0.209 nan 4.420 nan 0.000 0.215 186 P C 0.489 177.737 177.300 -0.085 0.000 1.163 186 P CA 1.333 64.232 63.100 -0.335 0.000 0.894 186 P CB 0.339 31.873 31.700 -0.276 0.000 0.791 187 D N -0.239 120.158 120.400 -0.006 0.000 2.149 187 D HA -0.181 4.459 4.640 0.000 0.000 0.194 187 D C 1.975 178.340 176.300 0.109 0.000 1.001 187 D CA 1.129 55.203 54.000 0.122 0.000 0.849 187 D CB -0.259 40.564 40.800 0.039 0.000 0.939 187 D HN 0.250 nan 8.370 nan 0.000 0.449 188 E N 0.645 120.860 120.200 0.025 0.000 2.072 188 E HA -0.067 4.283 4.350 0.000 0.000 0.191 188 E C 2.426 179.047 176.600 0.034 0.000 0.985 188 E CA 0.029 56.446 56.400 0.028 0.000 0.801 188 E CB -0.363 29.339 29.700 0.003 0.000 0.750 188 E HN 0.344 nan 8.360 nan 0.000 0.452 189 L N 0.589 121.813 121.223 0.001 0.000 2.017 189 L HA -0.154 4.186 4.340 0.000 0.000 0.208 189 L C 2.404 179.283 176.870 0.014 0.000 1.073 189 L CA 0.945 55.791 54.840 0.010 0.000 0.745 189 L CB -0.232 41.818 42.059 -0.014 0.000 0.894 189 L HN 0.126 nan 8.230 nan 0.000 0.432 190 I N -0.337 120.228 120.570 -0.008 0.000 2.179 190 I HA -0.353 3.817 4.170 0.000 0.000 0.242 190 I C 2.501 178.598 176.117 -0.034 0.000 1.088 190 I CA 1.375 62.620 61.300 -0.093 0.000 1.357 190 I CB -0.355 37.466 38.000 -0.299 0.000 1.051 190 I HN 0.234 nan 8.210 nan 0.000 0.409 191 K N 0.942 121.404 120.400 0.103 0.000 2.063 191 K HA -0.165 4.155 4.320 0.000 0.000 0.208 191 K C 2.257 178.900 176.600 0.070 0.000 1.048 191 K CA 1.572 57.939 56.287 0.132 0.000 0.928 191 K CB -0.265 32.319 32.500 0.140 0.000 0.713 191 K HN 0.323 nan 8.250 nan 0.000 0.442 192 A N 0.941 123.809 122.820 0.080 0.000 1.972 192 A HA -0.092 4.228 4.320 0.000 0.000 0.219 192 A C 2.317 179.966 177.584 0.108 0.000 1.169 192 A CA 1.889 54.001 52.037 0.124 0.000 0.635 192 A CB -0.926 18.152 19.000 0.130 0.000 0.810 192 A HN 0.451 nan 8.150 nan 0.000 0.446 193 G N -0.668 108.161 108.800 0.049 0.000 2.394 193 G HA2 -0.052 3.908 3.960 0.000 0.000 0.215 193 G HA3 -0.052 3.908 3.960 0.000 0.000 0.215 193 G C 1.446 176.329 174.900 -0.028 0.000 1.165 193 G CA 1.123 46.236 45.100 0.022 0.000 0.784 193 G HN 0.311 nan 8.290 nan 0.000 0.535 194 V N 0.663 120.551 119.914 -0.043 0.000 2.515 194 V HA -0.119 4.001 4.120 0.000 0.000 0.250 194 V C 2.484 178.516 176.094 -0.103 0.000 1.058 194 V CA 2.054 64.320 62.300 -0.056 0.000 1.064 194 V CB -0.218 31.594 31.823 -0.019 0.000 0.675 194 V HN 0.548 nan 8.190 nan 0.000 0.461 195 E N 0.141 120.258 120.200 -0.137 0.000 2.208 195 E HA -0.121 4.229 4.350 0.000 0.000 0.193 195 E C 2.177 178.379 176.600 -0.664 0.000 0.988 195 E CA 1.014 57.238 56.400 -0.294 0.000 0.828 195 E CB -0.101 29.478 29.700 -0.201 0.000 0.763 195 E HN 0.595 nan 8.360 nan 0.000 0.478 196 A N 0.872 123.355 122.820 -0.561 0.000 1.898 196 A HA -0.034 4.286 4.320 0.000 0.000 0.214 196 A C 2.119 179.566 177.584 -0.227 0.000 1.183 196 A CA 0.548 52.263 52.037 -0.536 0.000 0.622 196 A CB -0.369 18.660 19.000 0.047 0.000 0.824 196 A HN 0.409 nan 8.150 nan 0.000 0.444 197 I N 0.735 121.224 120.570 -0.135 0.000 2.315 197 I HA -0.196 3.974 4.170 0.000 0.000 0.248 197 I C 2.316 178.387 176.117 -0.076 0.000 1.117 197 I CA 1.643 62.902 61.300 -0.069 0.000 1.404 197 I CB 0.031 38.007 38.000 -0.041 0.000 1.071 197 I HN 0.427 nan 8.210 nan 0.000 0.419 198 S N -0.508 115.125 115.700 -0.112 0.000 2.555 198 S HA -0.171 4.299 4.470 0.000 0.000 0.230 198 S C 1.671 176.218 174.600 -0.088 0.000 0.978 198 S CA 0.443 58.591 58.200 -0.086 0.000 0.934 198 S CB -0.193 62.953 63.200 -0.090 0.000 0.766 198 S HN 0.443 nan 8.310 nan 0.000 0.533 199 Q N 1.167 120.894 119.800 -0.122 0.000 2.444 199 Q HA 0.280 4.620 4.340 0.000 0.000 0.206 199 Q C 0.943 176.929 176.000 -0.024 0.000 0.948 199 Q CA 0.387 56.142 55.803 -0.080 0.000 0.946 199 Q CB -0.103 28.575 28.738 -0.100 0.000 1.027 199 Q HN 0.534 nan 8.270 nan 0.000 0.513 200 S N -1.167 114.521 115.700 -0.021 0.000 2.701 200 S HA 0.304 4.774 4.470 0.000 0.000 0.242 200 S C 0.105 174.707 174.600 0.003 0.000 1.025 200 S CA -0.339 57.862 58.200 0.001 0.000 1.016 200 S CB 0.525 63.731 63.200 0.010 0.000 0.977 200 S HN 0.203 nan 8.310 nan 0.000 0.546 201 L N 1.102 122.322 121.223 -0.005 0.000 2.482 201 L HA 0.472 4.812 4.340 0.000 0.000 0.242 201 L C 1.457 178.331 176.870 0.006 0.000 1.210 201 L CA -0.005 54.837 54.840 0.002 0.000 0.819 201 L CB 0.344 42.401 42.059 -0.005 0.000 1.203 201 L HN 0.197 nan 8.230 nan 0.000 0.495 202 R N -1.010 119.496 120.500 0.010 0.000 2.145 202 R HA -0.108 4.232 4.340 0.000 0.000 0.029 202 R C 1.045 177.354 176.300 0.014 0.000 0.820 202 R CA 0.598 56.705 56.100 0.011 0.000 3.384 202 R CB -0.789 29.519 30.300 0.013 0.000 0.869 202 R HN 0.734 nan 8.270 nan 0.000 0.563 203 D N 0.724 121.134 120.400 0.018 0.000 2.088 203 D HA -0.124 4.516 4.640 0.000 0.000 0.196 203 D C 0.462 176.775 176.300 0.022 0.000 0.983 203 D CA 2.067 56.079 54.000 0.021 0.000 0.846 203 D CB 0.181 40.996 40.800 0.026 0.000 0.992 203 D HN 0.488 nan 8.370 nan 0.000 0.448 211 S N 4.696 120.386 115.700 -0.017 0.000 2.614 211 S HA 0.900 5.370 4.470 0.000 0.000 0.288 211 S C -1.191 173.394 174.600 -0.026 0.000 1.137 211 S CA -0.422 57.774 58.200 -0.006 0.000 0.992 211 S CB 0.741 63.948 63.200 0.012 0.000 1.026 211 S HN 0.556 nan 8.310 nan 0.000 0.486 212 I N 3.109 123.660 120.570 -0.032 0.000 2.730 212 I HA 0.800 4.970 4.170 0.000 0.000 0.298 212 I C -0.321 175.719 176.117 -0.130 0.000 1.089 212 I CA -0.924 60.332 61.300 -0.074 0.000 1.041 212 I CB 2.257 40.185 38.000 -0.121 0.000 1.235 212 I HN 0.754 nan 8.210 nan 0.000 0.423 213 A N 6.028 128.724 122.820 -0.207 0.000 2.486 213 A HA 0.892 5.212 4.320 0.000 0.000 0.300 213 A C -1.446 175.897 177.584 -0.401 0.000 1.048 213 A CA -0.475 51.294 52.037 -0.446 0.000 0.696 213 A CB 1.960 20.636 19.000 -0.541 0.000 1.278 213 A HN 0.728 nan 8.150 nan 0.000 0.405 214 I N 1.280 121.555 120.570 -0.493 0.000 2.994 214 I HA 0.809 4.979 4.170 0.000 0.000 0.306 214 I C -1.696 174.278 176.117 -0.239 0.000 1.195 214 I CA -0.977 60.181 61.300 -0.238 0.000 1.001 214 I CB 2.171 40.157 38.000 -0.023 0.000 1.244 214 I HN 0.722 nan 8.210 nan 0.000 0.437 215 V N 5.247 125.139 119.914 -0.038 0.000 3.120 215 V HA 1.027 5.147 4.120 0.000 0.000 0.303 215 V C -0.643 175.428 176.094 -0.038 0.000 1.238 215 V CA 0.544 62.861 62.300 0.028 0.000 1.008 215 V CB 1.881 33.824 31.823 0.199 0.000 1.064 215 V HN 1.126 nan 8.190 nan 0.000 0.434 216 G N 3.130 111.793 108.800 -0.229 0.000 2.322 216 G HA2 0.268 4.228 3.960 0.000 0.000 0.295 216 G HA3 0.268 4.228 3.960 0.000 0.000 0.295 216 G C -0.067 174.169 174.900 -1.107 0.000 1.369 216 G CA 0.086 44.719 45.100 -0.780 0.000 0.821 216 G HN 0.999 nan 8.290 nan 0.000 0.536 217 K N -1.064 118.275 120.400 -1.769 0.000 2.113 217 K HA -0.267 4.053 4.320 0.000 0.000 0.224 217 K C 0.473 176.806 176.600 -0.444 0.000 0.975 217 K CA 2.703 58.340 56.287 -1.084 0.000 0.973 217 K CB -0.093 32.077 32.500 -0.551 0.000 0.867 217 K HN 0.362 nan 8.250 nan 0.000 0.470 218 D N -0.607 119.608 120.400 -0.308 0.000 2.891 218 D HA 0.172 4.813 4.640 0.000 0.000 0.312 218 D C -1.254 174.999 176.300 -0.078 0.000 1.354 218 D CA 0.117 54.043 54.000 -0.123 0.000 0.838 218 D CB 1.298 42.065 40.800 -0.054 0.000 1.117 218 D HN 0.063 nan 8.370 nan 0.000 0.473 219 T N 2.181 116.662 114.554 -0.121 0.000 3.008 219 T HA 0.312 4.662 4.350 0.000 0.000 0.328 219 T C -2.725 171.972 174.700 -0.005 0.000 1.020 219 T CA -1.268 60.812 62.100 -0.035 0.000 1.043 219 T CB 2.563 71.431 68.868 0.001 0.000 1.010 219 T HN -0.074 nan 8.240 nan 0.000 0.466 220 P HA 0.161 nan 4.420 nan 0.000 0.271 220 P C 0.017 177.378 177.300 0.102 0.000 1.216 220 P CA -0.604 62.550 63.100 0.090 0.000 0.771 220 P CB 0.527 32.277 31.700 0.083 0.000 0.864 221 F N 4.183 124.131 119.950 -0.003 0.000 2.512 221 F HA -0.000 4.527 4.527 0.000 0.000 0.406 221 F C 0.244 175.994 175.800 -0.082 0.000 0.990 221 F CA 1.148 59.125 58.000 -0.039 0.000 1.137 221 F CB -0.223 38.754 39.000 -0.039 0.000 0.960 221 F HN 0.316 nan 8.300 nan 0.000 0.533 222 T N 5.982 120.270 114.554 -0.444 0.000 2.900 222 T HA 0.687 5.037 4.350 0.000 0.000 0.295 222 T C -0.548 173.690 174.700 -0.771 0.000 1.044 222 T CA -1.063 60.779 62.100 -0.431 0.000 0.995 222 T CB 1.783 70.433 68.868 -0.363 0.000 1.072 222 T HN 0.428 nan 8.240 nan 0.000 0.473 223 I N 2.271 122.506 120.570 -0.558 0.000 2.404 223 I HA 0.391 4.561 4.170 0.000 0.000 0.293 223 I C -1.155 174.679 176.117 -0.471 0.000 0.992 223 I CA -1.017 59.989 61.300 -0.490 0.000 1.149 223 I CB 1.354 39.258 38.000 -0.160 0.000 1.315 223 I HN 0.658 nan 8.210 nan 0.000 0.446 224 Y N 3.393 123.646 120.300 -0.079 0.000 2.335 224 Y HA 0.500 5.050 4.550 0.000 0.000 0.338 224 Y C -0.109 175.769 175.900 -0.037 0.000 0.977 224 Y CA -1.007 57.066 58.100 -0.046 0.000 1.114 224 Y CB 1.228 39.659 38.460 -0.049 0.000 1.182 224 Y HN 0.434 nan 8.280 nan 0.000 0.463 225 D N 1.114 121.598 120.400 0.141 0.000 2.732 225 D HA 0.503 5.143 4.640 0.000 0.000 0.229 225 D C 0.492 176.825 176.300 0.056 0.000 1.152 225 D CA 0.376 54.417 54.000 0.069 0.000 0.854 225 D CB 2.592 43.418 40.800 0.044 0.000 1.590 225 D HN 0.727 nan 8.370 nan 0.000 0.468 226 G N 2.461 111.272 108.800 0.019 0.000 2.547 226 G HA2 -0.377 3.583 3.960 0.000 0.000 0.271 226 G HA3 -0.377 3.583 3.960 0.000 0.000 0.271 226 G C 1.034 175.944 174.900 0.015 0.000 1.209 226 G CA 0.997 46.099 45.100 0.003 0.000 0.959 226 G HN 0.523 nan 8.290 nan 0.000 0.563 227 E N 0.003 120.209 120.200 0.010 0.000 2.200 227 E HA -0.151 4.199 4.350 0.000 0.000 0.211 227 E C 2.779 179.384 176.600 0.008 0.000 1.048 227 E CA 3.292 59.695 56.400 0.004 0.000 0.851 227 E CB -1.141 28.561 29.700 0.004 0.000 0.747 227 E HN 1.590 nan 8.360 nan 0.000 0.462 228 A N 0.698 123.535 122.820 0.027 0.000 2.076 228 A HA -0.094 4.226 4.320 0.000 0.000 0.220 228 A C 2.277 179.885 177.584 0.039 0.000 1.160 228 A CA 1.738 53.783 52.037 0.014 0.000 0.653 228 A CB -0.584 18.465 19.000 0.080 0.000 0.801 228 A HN 0.359 nan 8.150 nan 0.000 0.455 229 V N -4.444 115.522 119.914 0.088 0.000 3.621 229 V HA 0.505 4.625 4.120 0.000 0.000 0.285 229 V C 2.013 178.206 176.094 0.164 0.000 1.346 229 V CA 0.646 63.054 62.300 0.180 0.000 1.104 229 V CB -0.715 31.163 31.823 0.092 0.000 0.913 229 V HN 0.405 nan 8.190 nan 0.000 0.432 230 A N 2.619 125.472 122.820 0.056 0.000 1.917 230 A HA -0.214 4.106 4.320 0.000 0.000 0.219 230 A C 2.113 179.680 177.584 -0.028 0.000 1.182 230 A CA 2.246 54.287 52.037 0.007 0.000 0.633 230 A CB -0.552 18.436 19.000 -0.020 0.000 0.819 230 A HN 0.689 nan 8.150 nan 0.000 0.448 231 K N -1.054 119.284 120.400 -0.103 0.000 2.643 231 K HA -0.060 4.260 4.320 0.000 0.000 0.193 231 K C 0.151 176.496 176.600 -0.426 0.000 1.027 231 K CA 0.946 57.069 56.287 -0.273 0.000 1.033 231 K CB -0.505 31.761 32.500 -0.390 0.000 0.827 231 K HN 0.630 nan 8.250 nan 0.000 0.500 232 Y N 0.106 120.371 120.300 -0.059 0.000 2.432 232 Y HA 0.348 4.898 4.550 0.000 0.000 0.252 232 Y C 1.142 177.016 175.900 -0.043 0.000 1.097 232 Y CA -0.736 57.334 58.100 -0.050 0.000 1.250 232 Y CB 0.629 39.060 38.460 -0.048 0.000 1.245 232 Y HN -0.130 nan 8.280 nan 0.000 0.522 233 I N 0.000 120.618 120.570 0.081 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.321 61.300 0.035 0.000 1.566 233 I CB 0.000 38.008 38.000 0.014 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494