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 3dy3_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 0.000 175.416 175.510 -0.157 0.000 1.280 2 N CA 0.000 52.750 53.050 -0.500 0.000 0.885 2 N CB 0.000 38.275 38.487 -0.353 0.000 1.341 5 R N 1.208 121.475 120.500 -0.388 0.000 2.234 5 R HA -0.329 4.011 4.340 0.000 0.000 0.262 5 R C 1.621 177.716 176.300 -0.341 0.000 1.150 5 R CA 2.691 58.419 56.100 -0.621 0.000 0.981 5 R CB -0.932 29.000 30.300 -0.613 0.000 0.899 5 R HN 0.598 nan 8.270 nan 0.000 0.458 6 N N 0.226 118.820 118.700 -0.176 0.000 2.137 6 N HA -0.179 4.561 4.740 0.000 0.000 0.190 6 N C 0.949 176.354 175.510 -0.176 0.000 1.017 6 N CA 2.116 55.090 53.050 -0.127 0.000 0.859 6 N CB -0.222 38.221 38.487 -0.073 0.000 1.002 6 N HN 0.403 nan 8.380 nan 0.000 0.428 7 N N -1.892 116.624 118.700 -0.306 0.000 2.461 7 N HA -0.020 4.720 4.740 0.000 0.000 0.188 7 N C -0.095 174.979 175.510 -0.726 0.000 1.134 7 N CA 0.271 53.001 53.050 -0.532 0.000 0.878 7 N CB 0.200 38.256 38.487 -0.719 0.000 0.972 7 N HN 0.396 nan 8.380 nan 0.000 0.456 8 Y N -1.122 119.120 120.300 -0.097 0.000 2.563 8 Y HA 0.142 4.692 4.550 0.000 0.000 0.250 8 Y C 0.292 176.234 175.900 0.070 0.000 1.126 8 Y CA -0.520 57.573 58.100 -0.011 0.000 1.231 8 Y CB 0.381 38.846 38.460 0.009 0.000 1.288 8 Y HN 0.040 nan 8.280 nan 0.000 0.537 9 D N -1.072 119.393 120.400 0.108 0.000 2.463 9 D HA 0.162 4.802 4.640 0.000 0.000 0.224 9 D C 1.584 177.935 176.300 0.083 0.000 1.174 9 D CA 0.144 54.202 54.000 0.096 0.000 0.829 9 D CB -0.047 40.764 40.800 0.019 0.000 0.993 9 D HN 0.250 nan 8.370 nan 0.000 0.497 10 G N 0.243 109.075 108.800 0.054 0.000 2.712 10 G HA2 0.207 4.167 3.960 0.000 0.000 0.212 10 G HA3 0.207 4.167 3.960 0.000 0.000 0.212 10 G C -0.155 174.781 174.900 0.059 0.000 1.142 10 G CA 0.366 45.497 45.100 0.051 0.000 0.789 10 G HN 0.512 nan 8.290 nan 0.000 0.535 11 D N -3.690 116.739 120.400 0.049 0.000 2.769 11 D HA 0.214 4.854 4.640 0.000 0.000 0.309 11 D C 0.283 176.579 176.300 -0.007 0.000 1.315 11 D CA -0.273 53.753 54.000 0.043 0.000 0.780 11 D CB 0.019 40.886 40.800 0.112 0.000 1.312 11 D HN -0.139 nan 8.370 nan 0.000 0.437 12 T N -1.456 113.082 114.554 -0.027 0.000 3.107 12 T HA 0.117 4.467 4.350 0.000 0.000 0.249 12 T C 1.145 175.764 174.700 -0.135 0.000 1.096 12 T CA -0.034 62.007 62.100 -0.098 0.000 1.012 12 T CB 0.121 68.932 68.868 -0.095 0.000 0.977 12 T HN 0.240 nan 8.240 nan 0.000 0.527 13 V N 2.172 122.049 119.914 -0.062 0.000 3.499 13 V HA 0.239 4.359 4.120 0.000 0.000 0.308 13 V C -0.096 175.938 176.094 -0.100 0.000 1.319 13 V CA 0.570 62.824 62.300 -0.076 0.000 1.194 13 V CB -0.614 31.215 31.823 0.011 0.000 1.072 13 V HN 0.441 nan 8.190 nan 0.000 0.426 14 T N 0.596 115.076 114.554 -0.123 0.000 2.879 14 T HA 0.489 4.839 4.350 0.000 0.000 0.290 14 T C -0.896 173.745 174.700 -0.100 0.000 0.993 14 T CA -0.188 61.888 62.100 -0.041 0.000 0.975 14 T CB 1.334 70.241 68.868 0.066 0.000 0.981 14 T HN 0.023 nan 8.240 nan 0.000 0.439 15 F N 2.554 122.497 119.950 -0.012 0.000 2.379 15 F HA 0.525 5.053 4.527 -0.000 0.000 0.332 15 F C 1.323 177.022 175.800 -0.167 0.000 1.096 15 F CA -0.569 57.372 58.000 -0.098 0.000 1.105 15 F CB 1.274 40.217 39.000 -0.095 0.000 1.189 15 F HN 0.572 nan 8.300 nan 0.000 0.515 16 S N 2.095 117.760 115.700 -0.059 0.000 2.669 16 S HA 0.389 4.859 4.470 0.000 0.000 0.270 16 S C -2.178 172.212 174.600 -0.350 0.000 1.225 16 S CA -1.265 56.677 58.200 -0.431 0.000 0.991 16 S CB 1.279 64.301 63.200 -0.297 0.000 0.987 16 S HN 0.375 nan 8.310 nan 0.000 0.552 17 P HA 0.101 nan 4.420 nan 0.000 0.240 17 P C 0.532 177.804 177.300 -0.047 0.000 1.186 17 P CA 0.833 63.839 63.100 -0.157 0.000 0.755 17 P CB -0.603 31.088 31.700 -0.015 0.000 0.870 18 I N -5.026 115.553 120.570 0.016 0.000 4.471 18 I HA -0.311 3.859 4.170 0.000 0.000 0.057 18 I C 1.484 177.623 176.117 0.037 0.000 0.605 18 I CA 0.926 62.237 61.300 0.018 0.000 1.033 18 I CB -2.384 35.624 38.000 0.012 0.000 0.926 18 I HN 0.178 nan 8.210 nan 0.000 0.163 19 G N 2.646 111.387 108.800 -0.097 0.000 2.352 19 G HA2 -0.328 3.632 3.960 0.000 0.000 0.295 19 G HA3 -0.328 3.632 3.960 0.000 0.000 0.295 19 G C 0.229 175.158 174.900 0.047 0.000 0.991 19 G CA 1.361 46.392 45.100 -0.116 0.000 0.796 19 G HN 0.624 nan 8.290 nan 0.000 0.511 20 R N -1.314 119.146 120.500 -0.067 0.000 2.674 20 R HA 0.734 5.074 4.340 0.000 0.000 0.266 20 R C 0.124 176.213 176.300 -0.352 0.000 1.016 20 R CA -0.881 55.064 56.100 -0.257 0.000 1.062 20 R CB 1.091 31.046 30.300 -0.574 0.000 1.142 20 R HN 0.143 nan 8.270 nan 0.000 0.517 21 L N 2.911 123.886 121.223 -0.412 0.000 2.408 21 L HA 0.272 4.612 4.340 0.000 0.000 0.257 21 L C 0.174 176.792 176.870 -0.421 0.000 1.053 21 L CA -0.355 54.245 54.840 -0.400 0.000 0.922 21 L CB 0.591 42.453 42.059 -0.327 0.000 1.261 21 L HN 0.640 nan 8.230 nan 0.000 0.458 22 F N 0.216 119.998 119.950 -0.280 0.000 2.091 22 F HA -0.238 4.289 4.527 0.000 0.000 0.299 22 F C 2.517 177.859 175.800 -0.764 0.000 1.103 22 F CA 1.330 58.997 58.000 -0.555 0.000 1.228 22 F CB -0.217 38.418 39.000 -0.609 0.000 0.984 22 F HN 0.522 nan 8.300 nan 0.000 0.477 23 Q N 0.210 119.829 119.800 -0.302 0.000 2.152 23 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 23 Q C 2.582 178.518 176.000 -0.106 0.000 0.985 23 Q CA 1.467 57.163 55.803 -0.178 0.000 0.863 23 Q CB -0.909 27.788 28.738 -0.068 0.000 0.904 23 Q HN 0.326 nan 8.270 nan 0.000 0.422 24 V N 0.869 120.704 119.914 -0.132 0.000 2.358 24 V HA -0.217 3.903 4.120 0.000 0.000 0.246 24 V C 2.124 178.194 176.094 -0.040 0.000 1.047 24 V CA 1.705 63.958 62.300 -0.079 0.000 1.035 24 V CB -0.439 31.320 31.823 -0.107 0.000 0.658 24 V HN 0.375 nan 8.190 nan 0.000 0.452 25 E N -0.703 119.452 120.200 -0.076 0.000 2.110 25 E HA -0.223 4.127 4.350 0.000 0.000 0.193 25 E C 2.236 178.951 176.600 0.192 0.000 0.988 25 E CA 1.545 57.962 56.400 0.029 0.000 0.804 25 E CB -0.189 29.533 29.700 0.036 0.000 0.745 25 E HN 0.634 nan 8.360 nan 0.000 0.458 26 Y N 0.371 120.727 120.300 0.094 0.000 2.224 26 Y HA -0.120 4.430 4.550 0.000 0.000 0.289 26 Y C 2.361 178.288 175.900 0.045 0.000 1.146 26 Y CA 0.578 58.721 58.100 0.071 0.000 1.182 26 Y CB -1.151 37.349 38.460 0.066 0.000 0.983 26 Y HN 0.034 nan 8.280 nan 0.000 0.524 27 A N 0.056 122.989 122.820 0.188 0.000 1.883 27 A HA -0.169 4.151 4.320 0.000 0.000 0.217 27 A C 2.203 179.843 177.584 0.094 0.000 1.186 27 A CA 1.590 53.695 52.037 0.114 0.000 0.624 27 A CB -1.048 17.995 19.000 0.072 0.000 0.822 27 A HN 0.309 nan 8.150 nan 0.000 0.444 28 L N -0.225 121.045 121.223 0.079 0.000 2.127 28 L HA -0.170 4.170 4.340 0.000 0.000 0.211 28 L C 2.347 179.261 176.870 0.073 0.000 1.089 28 L CA 2.215 57.089 54.840 0.055 0.000 0.757 28 L CB -0.959 41.123 42.059 0.039 0.000 0.899 28 L HN 0.538 nan 8.230 nan 0.000 0.434 29 E N -0.316 119.946 120.200 0.104 0.000 2.110 29 E HA -0.159 4.191 4.350 0.000 0.000 0.193 29 E C 2.265 178.903 176.600 0.063 0.000 0.988 29 E CA 1.222 57.673 56.400 0.087 0.000 0.804 29 E CB -0.196 29.563 29.700 0.098 0.000 0.745 29 E HN 0.380 nan 8.360 nan 0.000 0.458 30 A N 0.518 123.379 122.820 0.067 0.000 1.986 30 A HA -0.203 4.117 4.320 0.000 0.000 0.220 30 A C 2.264 179.880 177.584 0.054 0.000 1.171 30 A CA 1.656 53.726 52.037 0.055 0.000 0.640 30 A CB -0.747 18.291 19.000 0.063 0.000 0.811 30 A HN 0.374 nan 8.150 nan 0.000 0.451 31 I N -1.247 119.357 120.570 0.058 0.000 2.163 31 I HA -0.227 3.943 4.170 0.000 0.000 0.240 31 I C 2.445 178.591 176.117 0.047 0.000 1.081 31 I CA 1.621 62.954 61.300 0.055 0.000 1.353 31 I CB -0.331 37.699 38.000 0.050 0.000 1.054 31 I HN 0.138 nan 8.210 nan 0.000 0.407 32 K N 0.745 121.172 120.400 0.045 0.000 2.074 32 K HA -0.264 4.056 4.320 0.000 0.000 0.209 32 K C 2.093 178.714 176.600 0.036 0.000 1.048 32 K CA 1.412 57.724 56.287 0.041 0.000 0.926 32 K CB -0.292 32.233 32.500 0.042 0.000 0.713 32 K HN 0.294 nan 8.250 nan 0.000 0.444 33 Q N -0.254 119.566 119.800 0.035 0.000 2.436 33 Q HA 0.002 4.342 4.340 0.000 0.000 0.209 33 Q C 0.557 176.575 176.000 0.030 0.000 0.965 33 Q CA 0.412 56.232 55.803 0.028 0.000 0.910 33 Q CB 0.079 28.831 28.738 0.023 0.000 0.980 33 Q HN 0.308 nan 8.270 nan 0.000 0.491 34 G N -0.052 108.770 108.800 0.037 0.000 2.580 34 G HA2 0.187 4.147 3.960 0.000 0.000 0.278 34 G HA3 0.187 4.147 3.960 0.000 0.000 0.278 34 G C -0.983 173.940 174.900 0.040 0.000 1.212 34 G CA -0.462 44.661 45.100 0.039 0.000 0.939 34 G HN 0.178 nan 8.290 nan 0.000 0.513 35 S N -1.260 114.466 115.700 0.043 0.000 2.548 35 S HA 0.213 4.683 4.470 0.000 0.000 0.277 35 S C 0.449 175.078 174.600 0.048 0.000 1.315 35 S CA -0.609 57.618 58.200 0.046 0.000 1.050 35 S CB 0.994 64.226 63.200 0.053 0.000 0.918 35 S HN 0.811 nan 8.310 nan 0.000 0.497 36 V N 5.087 125.028 119.914 0.045 0.000 2.694 36 V HA 0.375 4.495 4.120 0.000 0.000 0.306 36 V C 0.373 176.494 176.094 0.046 0.000 1.054 36 V CA 1.056 63.382 62.300 0.044 0.000 1.161 36 V CB 0.950 32.795 31.823 0.038 0.000 0.916 36 V HN 1.020 nan 8.190 nan 0.000 0.490 37 T N 5.031 119.613 114.554 0.048 0.000 2.933 37 T HA 0.619 4.969 4.350 0.000 0.000 0.305 37 T C -1.242 173.490 174.700 0.052 0.000 1.092 37 T CA -0.392 61.737 62.100 0.049 0.000 1.008 37 T CB 1.463 70.364 68.868 0.056 0.000 1.102 37 T HN 0.634 nan 8.240 nan 0.000 0.469 38 V N 2.675 122.618 119.914 0.050 0.000 2.864 38 V HA 0.956 5.076 4.120 0.000 0.000 0.314 38 V C 0.572 176.703 176.094 0.061 0.000 1.073 38 V CA -0.492 61.844 62.300 0.059 0.000 0.956 38 V CB 2.127 33.986 31.823 0.059 0.000 1.023 38 V HN 1.111 nan 8.190 nan 0.000 0.435 39 G N 3.016 111.860 108.800 0.073 0.000 2.682 39 G HA2 0.805 4.765 3.960 0.000 0.000 0.300 39 G HA3 0.805 4.765 3.960 0.000 0.000 0.300 39 G C -1.499 173.454 174.900 0.089 0.000 1.391 39 G CA -0.530 44.616 45.100 0.078 0.000 0.990 39 G HN 1.083 nan 8.290 nan 0.000 0.501 40 L N -0.224 121.054 121.223 0.092 0.000 2.710 40 L HA 0.982 5.322 4.340 0.000 0.000 0.260 40 L C -1.110 175.828 176.870 0.112 0.000 0.993 40 L CA -1.465 53.439 54.840 0.107 0.000 0.877 40 L CB 2.471 44.590 42.059 0.101 0.000 1.461 40 L HN 0.857 nan 8.230 nan 0.000 0.413 41 R N 0.446 121.026 120.500 0.133 0.000 2.707 41 R HA 0.805 5.145 4.340 0.000 0.000 0.272 41 R C -0.972 175.413 176.300 0.142 0.000 1.011 41 R CA -0.082 56.102 56.100 0.139 0.000 0.893 41 R CB 1.867 32.249 30.300 0.137 0.000 1.233 41 R HN 0.939 nan 8.270 nan 0.000 0.464 42 S N 0.487 116.269 115.700 0.136 0.000 2.638 42 S HA 0.328 4.798 4.470 0.000 0.000 0.256 42 S C 0.221 174.897 174.600 0.126 0.000 1.089 42 S CA -0.823 57.447 58.200 0.116 0.000 1.020 42 S CB 0.444 63.710 63.200 0.110 0.000 1.252 42 S HN 0.716 nan 8.310 nan 0.000 0.542 43 N N 0.850 119.620 118.700 0.117 0.000 2.282 43 N HA 0.114 4.854 4.740 0.000 0.000 0.185 43 N C 1.018 176.620 175.510 0.153 0.000 1.099 43 N CA 1.151 54.268 53.050 0.111 0.000 0.878 43 N CB 0.409 38.947 38.487 0.085 0.000 0.993 43 N HN 0.846 nan 8.380 nan 0.000 0.481 44 T N -3.186 111.461 114.554 0.156 0.000 2.959 44 T HA 0.218 4.568 4.350 0.000 0.000 0.254 44 T C 0.210 174.766 174.700 -0.240 0.000 1.003 44 T CA 0.226 62.355 62.100 0.049 0.000 0.950 44 T CB 0.375 69.322 68.868 0.132 0.000 1.090 44 T HN 0.008 nan 8.240 nan 0.000 0.503 45 H N 0.292 119.386 119.070 0.039 0.000 3.008 45 H HA 0.805 5.361 4.556 0.000 0.000 0.354 45 H C -1.080 174.294 175.328 0.077 0.000 1.252 45 H CA -0.625 55.440 56.048 0.029 0.000 1.117 45 H CB 1.844 31.603 29.762 -0.004 0.000 1.857 45 H HN 0.379 nan 8.280 nan 0.000 0.547 46 A N 1.341 124.282 122.820 0.202 0.000 2.374 46 A HA 0.702 5.022 4.320 0.000 0.000 0.305 46 A C -1.259 176.392 177.584 0.112 0.000 1.053 46 A CA -0.595 51.535 52.037 0.155 0.000 0.726 46 A CB 1.049 20.149 19.000 0.166 0.000 1.229 46 A HN 0.377 nan 8.150 nan 0.000 0.431 47 V N 2.728 122.692 119.914 0.082 0.000 2.769 47 V HA 0.569 4.689 4.120 0.000 0.000 0.312 47 V C -0.562 175.550 176.094 0.029 0.000 1.061 47 V CA -0.468 61.850 62.300 0.030 0.000 0.931 47 V CB 1.859 33.688 31.823 0.010 0.000 1.010 47 V HN 0.797 nan 8.190 nan 0.000 0.433 48 L N 4.035 125.254 121.223 -0.007 0.000 2.381 48 L HA 0.728 5.068 4.340 0.000 0.000 0.274 48 L C -1.124 175.737 176.870 -0.016 0.000 0.988 48 L CA -0.674 54.175 54.840 0.014 0.000 0.824 48 L CB 2.161 44.245 42.059 0.041 0.000 1.263 48 L HN 0.363 nan 8.230 nan 0.000 0.410 49 V N 2.184 122.098 119.914 0.001 0.000 2.588 49 V HA 0.877 4.997 4.120 0.000 0.000 0.304 49 V C -0.301 175.800 176.094 0.012 0.000 1.042 49 V CA -0.500 61.792 62.300 -0.013 0.000 0.877 49 V CB 1.758 33.568 31.823 -0.022 0.000 0.996 49 V HN 0.837 nan 8.190 nan 0.000 0.425 50 A N 3.883 126.710 122.820 0.013 0.000 2.515 50 A HA 0.866 5.186 4.320 0.000 0.000 0.298 50 A C -1.517 176.087 177.584 0.033 0.000 1.059 50 A CA -0.628 51.428 52.037 0.031 0.000 0.698 50 A CB 1.737 20.763 19.000 0.043 0.000 1.289 50 A HN 0.855 nan 8.150 nan 0.000 0.404 51 L N 1.801 123.051 121.223 0.044 0.000 2.255 51 L HA 0.419 4.759 4.340 0.000 0.000 0.289 51 L C 0.045 176.970 176.870 0.091 0.000 1.046 51 L CA 0.082 54.956 54.840 0.056 0.000 0.816 51 L CB 0.272 42.362 42.059 0.053 0.000 1.197 51 L HN 0.641 nan 8.230 nan 0.000 0.427 52 K N 4.882 125.355 120.400 0.122 0.000 2.270 52 K HA 0.367 4.687 4.320 0.000 0.000 0.276 52 K C -0.330 176.463 176.600 0.322 0.000 1.023 52 K CA -0.474 55.937 56.287 0.205 0.000 0.955 52 K CB 1.164 33.803 32.500 0.232 0.000 0.975 52 K HN 0.550 nan 8.250 nan 0.000 0.471 53 R N 1.878 122.494 120.500 0.193 0.000 2.778 53 R HA 0.220 4.560 4.340 0.000 0.000 0.277 53 R C -0.844 175.331 176.300 -0.207 0.000 0.977 53 R CA -0.682 55.445 56.100 0.045 0.000 0.950 53 R CB 0.931 31.243 30.300 0.020 0.000 1.165 53 R HN 0.841 nan 8.270 nan 0.000 0.474 54 N N 1.792 120.218 118.700 -0.456 0.000 2.469 54 N HA 0.351 5.091 4.740 0.000 0.000 0.286 54 N C -0.535 174.803 175.510 -0.287 0.000 1.275 54 N CA -0.547 52.154 53.050 -0.581 0.000 0.790 54 N CB 1.652 39.409 38.487 -1.217 0.000 1.446 54 N HN 0.509 nan 8.380 nan 0.000 0.501 55 A N 0.179 122.873 122.820 -0.210 0.000 1.859 55 A HA 0.195 4.515 4.320 0.000 0.000 0.212 55 A C 0.094 177.618 177.584 -0.101 0.000 1.238 55 A CA 1.235 53.201 52.037 -0.119 0.000 0.613 55 A CB -0.588 18.363 19.000 -0.081 0.000 0.904 55 A HN 0.741 nan 8.150 nan 0.000 0.457 56 D N -2.617 117.725 120.400 -0.097 0.000 2.658 56 D HA 0.517 5.157 4.640 0.000 0.000 0.243 56 D C 0.080 176.338 176.300 -0.069 0.000 1.159 56 D CA -0.349 53.614 54.000 -0.062 0.000 1.084 56 D CB 0.568 41.346 40.800 -0.037 0.000 1.227 56 D HN 0.048 nan 8.370 nan 0.000 0.636 57 E N -0.753 119.431 120.200 -0.027 0.000 2.526 57 E HA 0.249 4.599 4.350 0.000 0.000 0.208 57 E C 0.504 177.114 176.600 0.016 0.000 0.997 57 E CA 0.165 56.568 56.400 0.004 0.000 0.961 57 E CB 0.366 30.080 29.700 0.023 0.000 1.030 57 E HN 0.135 nan 8.360 nan 0.000 0.483 58 L N -0.392 120.830 121.223 -0.001 0.000 2.590 58 L HA 0.241 4.581 4.340 0.000 0.000 0.227 58 L C 1.015 177.886 176.870 0.003 0.000 1.099 58 L CA 0.156 55.000 54.840 0.007 0.000 0.872 58 L CB 0.084 42.145 42.059 0.002 0.000 1.088 58 L HN -0.009 nan 8.230 nan 0.000 0.479 59 S N -1.287 114.400 115.700 -0.022 0.000 2.713 59 S HA 0.617 5.087 4.470 0.000 0.000 0.277 59 S C 0.467 175.056 174.600 -0.017 0.000 1.168 59 S CA -0.093 58.087 58.200 -0.032 0.000 0.994 59 S CB 1.307 64.463 63.200 -0.073 0.000 1.054 59 S HN 0.218 nan 8.310 nan 0.000 0.555 64 Q N 4.107 123.968 119.800 0.100 0.000 2.311 64 Q HA 0.243 4.583 4.340 0.000 0.000 0.272 64 Q C -0.303 175.755 176.000 0.096 0.000 1.012 64 Q CA -0.456 55.392 55.803 0.075 0.000 0.891 64 Q CB 0.652 29.414 28.738 0.041 0.000 1.201 64 Q HN 0.537 nan 8.270 nan 0.000 0.391 65 K N 3.249 123.696 120.400 0.077 0.000 2.401 65 K HA 0.092 4.412 4.320 0.000 0.000 0.278 65 K C -0.277 176.362 176.600 0.066 0.000 1.018 65 K CA -0.247 56.083 56.287 0.072 0.000 0.981 65 K CB 0.928 33.464 32.500 0.060 0.000 0.933 65 K HN 0.469 nan 8.250 nan 0.000 0.477 66 K N 2.492 122.932 120.400 0.067 0.000 2.402 66 K HA 0.260 4.580 4.320 0.000 0.000 0.203 66 K C 0.085 176.725 176.600 0.066 0.000 1.077 66 K CA 0.021 56.346 56.287 0.064 0.000 1.051 66 K CB 0.485 33.024 32.500 0.065 0.000 0.907 66 K HN 0.624 nan 8.250 nan 0.000 0.554 67 I N 1.955 122.568 120.570 0.072 0.000 2.465 67 I HA 0.400 4.570 4.170 0.000 0.000 0.291 67 I C -0.571 175.609 176.117 0.105 0.000 1.014 67 I CA -0.874 60.487 61.300 0.101 0.000 1.093 67 I CB 1.740 39.805 38.000 0.108 0.000 1.267 67 I HN -0.207 nan 8.210 nan 0.000 0.431 68 I N 5.703 126.327 120.570 0.090 0.000 2.498 68 I HA 0.340 4.510 4.170 0.000 0.000 0.290 68 I C -0.282 175.774 176.117 -0.102 0.000 1.032 68 I CA -0.791 60.521 61.300 0.019 0.000 1.073 68 I CB 2.224 40.209 38.000 -0.025 0.000 1.251 68 I HN 0.480 nan 8.210 nan 0.000 0.426 69 K N 4.474 124.791 120.400 -0.138 0.000 2.234 69 K HA 0.345 4.665 4.320 0.000 0.000 0.282 69 K C -0.086 176.293 176.600 -0.368 0.000 1.039 69 K CA -0.421 55.590 56.287 -0.460 0.000 0.928 69 K CB 1.247 33.656 32.500 -0.152 0.000 1.039 69 K HN 0.816 nan 8.250 nan 0.000 0.470 70 C N 2.886 121.891 119.300 -0.491 0.000 3.019 70 C HA 0.292 4.752 4.460 0.000 0.000 0.295 70 C C 0.251 175.078 174.990 -0.272 0.000 1.256 70 C CA -0.206 58.620 59.018 -0.321 0.000 1.706 70 C CB -0.504 27.045 27.740 -0.319 0.000 2.153 70 C HN 0.904 nan 8.230 nan 0.000 0.618 71 D N -1.339 118.867 120.400 -0.324 0.000 2.804 71 D HA 0.071 4.711 4.640 0.000 0.000 0.309 71 D C -0.085 176.134 176.300 -0.136 0.000 1.311 71 D CA -0.310 53.578 54.000 -0.188 0.000 0.765 71 D CB 0.499 41.187 40.800 -0.187 0.000 1.293 71 D HN -0.227 nan 8.370 nan 0.000 0.434 72 E N -0.545 119.679 120.200 0.040 0.000 2.338 72 E HA -0.112 4.238 4.350 0.000 0.000 0.197 72 E C 0.796 177.510 176.600 0.190 0.000 1.007 72 E CA 1.075 57.547 56.400 0.119 0.000 0.849 72 E CB -0.309 29.474 29.700 0.138 0.000 0.774 72 E HN 0.561 nan 8.360 nan 0.000 0.506 73 H N -2.764 116.341 119.070 0.058 0.000 2.785 73 H HA 0.531 5.087 4.556 0.000 0.000 0.268 73 H C 0.351 175.732 175.328 0.088 0.000 1.153 73 H CA -0.370 55.745 56.048 0.113 0.000 1.111 73 H CB 0.420 30.245 29.762 0.104 0.000 1.633 73 H HN -0.118 nan 8.280 nan 0.000 0.576 74 M N 0.818 120.142 119.600 -0.460 0.000 2.465 74 M HA 0.578 5.058 4.480 0.000 0.000 0.284 74 M C -1.655 174.164 176.300 -0.802 0.000 1.212 74 M CA -0.431 54.578 55.300 -0.485 0.000 0.910 74 M CB 2.426 34.658 32.600 -0.614 0.000 1.725 74 M HN 0.460 nan 8.290 nan 0.000 0.477 75 G N 3.060 111.444 108.800 -0.694 0.000 2.550 75 G HA2 0.721 4.681 3.960 0.000 0.000 0.293 75 G HA3 0.721 4.681 3.960 0.000 0.000 0.293 75 G C -2.266 172.517 174.900 -0.195 0.000 1.402 75 G CA -0.777 43.764 45.100 -0.931 0.000 0.784 75 G HN 1.046 nan 8.290 nan 0.000 0.482 76 L N -1.778 119.403 121.223 -0.071 0.000 2.600 76 L HA 0.969 5.309 4.340 0.000 0.000 0.257 76 L C -0.588 176.333 176.870 0.084 0.000 1.048 76 L CA -0.891 53.968 54.840 0.032 0.000 0.869 76 L CB 1.804 43.839 42.059 -0.039 0.000 1.482 76 L HN 0.979 nan 8.230 nan 0.000 0.408 77 S N 1.248 116.996 115.700 0.081 0.000 2.566 77 S HA 0.851 5.321 4.470 0.000 0.000 0.298 77 S C -0.654 173.986 174.600 0.067 0.000 1.083 77 S CA -0.704 57.543 58.200 0.078 0.000 0.978 77 S CB 1.951 65.199 63.200 0.079 0.000 1.073 77 S HN 0.935 nan 8.310 nan 0.000 0.491 78 L N -0.692 120.570 121.223 0.064 0.000 2.323 78 L HA 1.077 5.417 4.340 0.000 0.000 0.265 78 L C -0.668 176.244 176.870 0.070 0.000 1.012 78 L CA -1.200 53.681 54.840 0.069 0.000 0.820 78 L CB 1.781 43.876 42.059 0.060 0.000 1.334 78 L HN 0.984 nan 8.230 nan 0.000 0.427 79 A N 0.905 123.771 122.820 0.077 0.000 2.476 79 A HA 0.911 5.231 4.320 0.000 0.000 0.280 79 A C -0.005 177.623 177.584 0.075 0.000 1.081 79 A CA 0.266 52.344 52.037 0.069 0.000 0.753 79 A CB 0.576 19.615 19.000 0.065 0.000 1.248 79 A HN 1.889 nan 8.150 nan 0.000 0.424 80 G N 0.389 109.229 108.800 0.067 0.000 2.236 80 G HA2 0.179 4.139 3.960 0.000 0.000 0.231 80 G HA3 0.179 4.139 3.960 0.000 0.000 0.231 80 G C -0.809 174.131 174.900 0.067 0.000 1.334 80 G CA -0.602 44.540 45.100 0.070 0.000 1.137 80 G HN 1.136 nan 8.290 nan 0.000 0.482 81 L N 1.918 123.187 121.223 0.076 0.000 2.678 81 L HA 0.359 4.699 4.340 0.000 0.000 0.276 81 L C 2.235 179.147 176.870 0.070 0.000 1.142 81 L CA 0.315 55.196 54.840 0.068 0.000 0.961 81 L CB 0.495 42.599 42.059 0.076 0.000 1.291 81 L HN 0.955 nan 8.230 nan 0.000 0.476 82 A N 6.169 129.021 122.820 0.054 0.000 1.903 82 A HA -0.164 4.156 4.320 0.000 0.000 0.219 82 A C -0.182 177.433 177.584 0.052 0.000 1.191 82 A CA 1.731 53.798 52.037 0.049 0.000 0.638 82 A CB -1.431 17.593 19.000 0.039 0.000 0.823 82 A HN 0.622 nan 8.150 nan 0.000 0.451 83 P HA -0.161 nan 4.420 nan 0.000 0.216 83 P C 0.560 177.906 177.300 0.076 0.000 1.157 83 P CA 1.660 64.791 63.100 0.051 0.000 0.880 83 P CB -0.162 31.563 31.700 0.042 0.000 0.791 84 D N -0.943 119.522 120.400 0.108 0.000 2.149 84 D HA -0.134 4.506 4.640 0.000 0.000 0.198 84 D C 2.002 178.372 176.300 0.117 0.000 0.990 84 D CA 1.555 55.668 54.000 0.187 0.000 0.839 84 D CB -0.926 40.041 40.800 0.279 0.000 0.948 84 D HN 0.067 nan 8.370 nan 0.000 0.460 85 A N 0.715 123.579 122.820 0.074 0.000 1.940 85 A HA -0.223 4.097 4.320 0.000 0.000 0.219 85 A C 2.172 179.758 177.584 0.002 0.000 1.176 85 A CA 1.772 53.823 52.037 0.023 0.000 0.631 85 A CB -0.515 18.506 19.000 0.034 0.000 0.814 85 A HN 0.171 nan 8.150 nan 0.000 0.446 86 R N -0.541 119.974 120.500 0.025 0.000 2.066 86 R HA -0.070 4.270 4.340 0.000 0.000 0.232 86 R C 1.922 178.235 176.300 0.022 0.000 1.131 86 R CA 1.686 57.797 56.100 0.018 0.000 0.955 86 R CB -0.434 29.882 30.300 0.027 0.000 0.851 86 R HN 0.262 nan 8.270 nan 0.000 0.432 87 V N 1.397 121.341 119.914 0.050 0.000 2.295 87 V HA -0.262 3.858 4.120 0.000 0.000 0.246 87 V C 2.365 178.474 176.094 0.026 0.000 1.049 87 V CA 1.814 64.157 62.300 0.071 0.000 1.024 87 V CB -0.370 31.549 31.823 0.160 0.000 0.648 87 V HN 0.350 nan 8.190 nan 0.000 0.447 88 L N 0.534 121.719 121.223 -0.064 0.000 2.027 88 L HA -0.124 4.216 4.340 0.000 0.000 0.206 88 L C 2.745 179.559 176.870 -0.093 0.000 1.074 88 L CA 1.834 56.565 54.840 -0.182 0.000 0.745 88 L CB -0.812 41.006 42.059 -0.402 0.000 0.898 88 L HN 0.552 nan 8.230 nan 0.000 0.433 89 S N -0.817 114.827 115.700 -0.093 0.000 2.399 89 S HA -0.198 4.272 4.470 0.000 0.000 0.231 89 S C 1.773 176.331 174.600 -0.071 0.000 1.022 89 S CA 1.236 59.377 58.200 -0.097 0.000 0.983 89 S CB -0.546 62.602 63.200 -0.087 0.000 0.803 89 S HN 0.426 nan 8.310 nan 0.000 0.480 90 N N 0.184 118.868 118.700 -0.026 0.000 2.270 90 N HA -0.096 4.644 4.740 0.000 0.000 0.181 90 N C 1.582 177.089 175.510 -0.005 0.000 1.016 90 N CA 1.250 54.292 53.050 -0.014 0.000 0.870 90 N CB -0.249 38.246 38.487 0.014 0.000 0.979 90 N HN 0.685 nan 8.380 nan 0.000 0.431 91 Y N 0.934 121.180 120.300 -0.091 0.000 2.263 91 Y HA -0.102 4.448 4.550 0.000 0.000 0.292 91 Y C 2.158 177.997 175.900 -0.102 0.000 1.130 91 Y CA 0.783 58.828 58.100 -0.090 0.000 1.179 91 Y CB -0.269 38.123 38.460 -0.114 0.000 0.998 91 Y HN -0.038 nan 8.280 nan 0.000 0.532 92 L N 1.005 122.111 121.223 -0.195 0.000 2.141 92 L HA -0.078 4.262 4.340 0.000 0.000 0.209 92 L C 2.259 178.983 176.870 -0.244 0.000 1.094 92 L CA 1.493 56.174 54.840 -0.264 0.000 0.763 92 L CB -0.713 41.242 42.059 -0.173 0.000 0.908 92 L HN 0.148 nan 8.230 nan 0.000 0.437 93 R N -1.117 119.273 120.500 -0.185 0.000 2.075 93 R HA -0.145 4.195 4.340 0.000 0.000 0.232 93 R C 2.198 178.420 176.300 -0.129 0.000 1.126 93 R CA 1.652 57.666 56.100 -0.143 0.000 0.963 93 R CB -0.265 29.973 30.300 -0.104 0.000 0.858 93 R HN 0.530 nan 8.270 nan 0.000 0.435 94 Q N -0.012 119.691 119.800 -0.163 0.000 2.084 94 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 94 Q C 2.158 178.080 176.000 -0.130 0.000 0.978 94 Q CA 1.060 56.785 55.803 -0.130 0.000 0.844 94 Q CB 0.019 28.666 28.738 -0.150 0.000 0.898 94 Q HN 0.266 nan 8.270 nan 0.000 0.426 95 Q N 0.016 119.645 119.800 -0.286 0.000 2.084 95 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 95 Q C 2.254 178.234 176.000 -0.034 0.000 0.978 95 Q CA 1.080 56.759 55.803 -0.207 0.000 0.844 95 Q CB -0.631 27.887 28.738 -0.367 0.000 0.898 95 Q HN 0.441 nan 8.270 nan 0.000 0.426 96 C N 0.827 120.090 119.300 -0.060 0.000 2.432 96 C HA -0.095 4.365 4.460 0.000 0.000 0.277 96 C C 2.555 177.576 174.990 0.051 0.000 1.249 96 C CA 0.587 59.614 59.018 0.016 0.000 1.725 96 C CB -1.278 26.451 27.740 -0.018 0.000 2.028 96 C HN 0.611 nan 8.230 nan 0.000 0.477 97 N N -0.910 117.806 118.700 0.026 0.000 2.084 97 N HA -0.209 4.531 4.740 0.000 0.000 0.190 97 N C 1.780 177.331 175.510 0.068 0.000 1.030 97 N CA 1.490 54.561 53.050 0.036 0.000 0.849 97 N CB -0.264 38.234 38.487 0.018 0.000 1.012 97 N HN 0.657 nan 8.380 nan 0.000 0.423 98 Y N 1.372 121.662 120.300 -0.017 0.000 2.128 98 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 98 Y C 2.862 178.812 175.900 0.084 0.000 1.154 98 Y CA 1.817 59.928 58.100 0.017 0.000 1.149 98 Y CB -0.715 37.749 38.460 0.007 0.000 0.976 98 Y HN -0.028 nan 8.280 nan 0.000 0.505 99 S N -1.059 114.762 115.700 0.201 0.000 2.383 99 S HA -0.202 4.268 4.470 0.000 0.000 0.229 99 S C 2.195 176.851 174.600 0.094 0.000 1.030 99 S CA 1.709 60.018 58.200 0.181 0.000 1.002 99 S CB -0.557 62.721 63.200 0.130 0.000 0.829 99 S HN 0.586 nan 8.310 nan 0.000 0.467 100 S N 1.237 116.956 115.700 0.032 0.000 2.345 100 S HA 0.121 4.591 4.470 0.000 0.000 0.219 100 S C 1.800 176.367 174.600 -0.054 0.000 1.031 100 S CA 1.161 59.361 58.200 0.001 0.000 0.984 100 S CB -0.431 62.772 63.200 0.005 0.000 0.874 100 S HN 0.451 nan 8.310 nan 0.000 0.451 101 L N 1.025 122.186 121.223 -0.104 0.000 2.017 101 L HA -0.067 4.273 4.340 0.000 0.000 0.208 101 L C 2.310 179.028 176.870 -0.255 0.000 1.073 101 L CA 0.991 55.738 54.840 -0.155 0.000 0.745 101 L CB -0.655 41.314 42.059 -0.149 0.000 0.894 101 L HN 0.194 nan 8.230 nan 0.000 0.432 102 V N -1.490 118.170 119.914 -0.424 0.000 2.488 102 V HA -0.155 3.965 4.120 0.000 0.000 0.246 102 V C 1.561 177.226 176.094 -0.715 0.000 1.046 102 V CA 1.576 63.486 62.300 -0.650 0.000 1.053 102 V CB -0.296 30.909 31.823 -1.030 0.000 0.679 102 V HN 0.278 nan 8.190 nan 0.000 0.458 103 F N -0.847 118.992 119.950 -0.186 0.000 2.706 103 F HA 0.352 4.879 4.527 0.000 0.000 0.313 103 F C 1.125 176.877 175.800 -0.081 0.000 1.096 103 F CA -0.028 57.908 58.000 -0.106 0.000 1.219 103 F CB -0.447 38.507 39.000 -0.076 0.000 1.051 103 F HN 0.150 nan 8.300 nan 0.000 0.568 104 N N 1.879 120.602 118.700 0.039 0.000 2.725 104 N HA -0.265 4.475 4.740 0.000 0.000 0.251 104 N C -0.053 175.479 175.510 0.036 0.000 1.031 104 N CA 0.095 53.154 53.050 0.015 0.000 0.720 104 N CB -0.338 38.147 38.487 -0.003 0.000 0.930 104 N HN 0.390 nan 8.380 nan 0.000 0.543 105 R N 1.177 121.709 120.500 0.053 0.000 2.574 105 R HA 0.263 4.603 4.340 0.000 0.000 0.288 105 R C -0.972 175.314 176.300 -0.024 0.000 1.004 105 R CA -0.756 55.354 56.100 0.016 0.000 0.895 105 R CB 0.969 31.292 30.300 0.038 0.000 1.191 105 R HN 0.075 nan 8.270 nan 0.000 0.444 106 K N 3.554 123.893 120.400 -0.102 0.000 2.379 106 K HA 0.068 4.388 4.320 0.000 0.000 0.284 106 K C -0.129 176.404 176.600 -0.112 0.000 1.044 106 K CA -0.451 55.708 56.287 -0.213 0.000 0.974 106 K CB 0.647 32.834 32.500 -0.522 0.000 0.962 106 K HN 0.312 nan 8.250 nan 0.000 0.474 107 L N 3.218 124.463 121.223 0.037 0.000 2.513 107 L HA 0.046 4.386 4.340 0.000 0.000 0.272 107 L C -0.188 176.744 176.870 0.104 0.000 1.187 107 L CA 0.575 55.459 54.840 0.073 0.000 0.895 107 L CB 0.189 42.301 42.059 0.089 0.000 1.147 107 L HN 0.744 nan 8.230 nan 0.000 0.483 108 A N 4.754 127.575 122.820 0.002 0.000 2.425 108 A HA 0.342 4.662 4.320 0.000 0.000 0.249 108 A C 1.265 178.801 177.584 -0.081 0.000 1.084 108 A CA -0.126 51.883 52.037 -0.045 0.000 0.781 108 A CB 0.473 19.418 19.000 -0.092 0.000 1.019 108 A HN 0.788 nan 8.150 nan 0.000 0.490 109 V N 1.910 121.733 119.914 -0.151 0.000 2.332 109 V HA -0.271 3.849 4.120 0.000 0.000 0.248 109 V C 2.480 178.428 176.094 -0.244 0.000 1.055 109 V CA 2.598 64.784 62.300 -0.189 0.000 1.038 109 V CB -0.997 30.689 31.823 -0.228 0.000 0.651 109 V HN 1.120 nan 8.190 nan 0.000 0.450 110 E N 0.341 120.343 120.200 -0.329 0.000 2.110 110 E HA -0.298 4.052 4.350 0.000 0.000 0.193 110 E C 2.290 178.694 176.600 -0.328 0.000 0.988 110 E CA 1.585 57.788 56.400 -0.327 0.000 0.804 110 E CB -0.107 29.444 29.700 -0.249 0.000 0.745 110 E HN 0.485 nan 8.360 nan 0.000 0.458 111 R N 0.419 120.848 120.500 -0.119 0.000 2.066 111 R HA -0.041 4.299 4.340 0.000 0.000 0.232 111 R C 2.186 178.474 176.300 -0.021 0.000 1.131 111 R CA 1.651 57.769 56.100 0.030 0.000 0.955 111 R CB -0.677 29.632 30.300 0.014 0.000 0.851 111 R HN 0.232 nan 8.270 nan 0.000 0.432 112 A N -0.059 122.717 122.820 -0.073 0.000 1.917 112 A HA -0.103 4.217 4.320 0.000 0.000 0.219 112 A C 2.404 179.942 177.584 -0.077 0.000 1.182 112 A CA 1.878 53.873 52.037 -0.071 0.000 0.633 112 A CB -1.590 17.350 19.000 -0.099 0.000 0.819 112 A HN 0.574 nan 8.150 nan 0.000 0.448 113 G N -1.183 107.526 108.800 -0.152 0.000 2.440 113 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 113 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 113 G C 1.479 176.325 174.900 -0.091 0.000 1.154 113 G CA 1.212 46.221 45.100 -0.151 0.000 0.767 113 G HN 0.679 nan 8.290 nan 0.000 0.552 114 H N 0.455 119.530 119.070 0.008 0.000 2.353 114 H HA 0.035 4.591 4.556 0.000 0.000 0.300 114 H C 2.789 178.138 175.328 0.035 0.000 1.090 114 H CA 1.084 57.142 56.048 0.018 0.000 1.327 114 H CB -0.491 29.270 29.762 -0.002 0.000 1.383 114 H HN 0.284 nan 8.280 nan 0.000 0.508 115 L N 0.181 121.500 121.223 0.160 0.000 2.017 115 L HA -0.183 4.157 4.340 0.000 0.000 0.208 115 L C 2.768 179.721 176.870 0.138 0.000 1.073 115 L CA 0.855 55.794 54.840 0.165 0.000 0.745 115 L CB -0.565 41.600 42.059 0.176 0.000 0.894 115 L HN 0.142 nan 8.230 nan 0.000 0.432 116 L N -0.782 120.486 121.223 0.074 0.000 1.989 116 L HA -0.314 4.026 4.340 0.000 0.000 0.211 116 L C 2.987 179.905 176.870 0.079 0.000 1.071 116 L CA 1.533 56.333 54.840 -0.067 0.000 0.749 116 L CB -0.669 41.239 42.059 -0.251 0.000 0.890 116 L HN 0.540 nan 8.230 nan 0.000 0.431 117 C N 0.719 120.127 119.300 0.180 0.000 2.393 117 C HA -0.244 4.216 4.460 0.000 0.000 0.276 117 C C 2.466 177.534 174.990 0.129 0.000 1.215 117 C CA 1.628 60.769 59.018 0.206 0.000 1.743 117 C CB -0.836 27.000 27.740 0.159 0.000 2.044 117 C HN 0.554 nan 8.230 nan 0.000 0.464 118 D N 0.092 120.546 120.400 0.090 0.000 2.178 118 D HA -0.137 4.503 4.640 0.000 0.000 0.201 118 D C 2.203 178.511 176.300 0.013 0.000 0.980 118 D CA 1.308 55.339 54.000 0.050 0.000 0.842 118 D CB -0.512 40.315 40.800 0.046 0.000 0.948 118 D HN 0.692 nan 8.370 nan 0.000 0.472 119 K N 0.571 120.943 120.400 -0.046 0.000 2.031 119 K HA -0.013 4.307 4.320 0.000 0.000 0.205 119 K C 2.047 178.658 176.600 0.019 0.000 1.049 119 K CA 1.012 57.216 56.287 -0.138 0.000 0.939 119 K CB 0.015 32.233 32.500 -0.469 0.000 0.717 119 K HN -0.004 nan 8.250 nan 0.000 0.438 120 A N 1.328 124.198 122.820 0.083 0.000 1.933 120 A HA -0.214 4.106 4.320 0.000 0.000 0.218 120 A C 2.120 179.815 177.584 0.184 0.000 1.175 120 A CA 1.449 53.642 52.037 0.259 0.000 0.628 120 A CB -0.634 18.591 19.000 0.375 0.000 0.814 120 A HN 0.440 nan 8.150 nan 0.000 0.444 121 Q N 0.255 120.117 119.800 0.103 0.000 2.170 121 Q HA -0.184 4.156 4.340 0.000 0.000 0.203 121 Q C 1.781 177.803 176.000 0.037 0.000 0.976 121 Q CA 1.843 57.679 55.803 0.054 0.000 0.858 121 Q CB -0.198 28.563 28.738 0.039 0.000 0.907 121 Q HN 0.739 nan 8.270 nan 0.000 0.433 122 K N 0.121 120.546 120.400 0.041 0.000 2.147 122 K HA -0.088 4.232 4.320 0.000 0.000 0.205 122 K C 1.120 177.725 176.600 0.008 0.000 1.049 122 K CA 1.252 57.551 56.287 0.019 0.000 0.936 122 K CB -0.094 32.413 32.500 0.011 0.000 0.722 122 K HN 0.345 nan 8.250 nan 0.000 0.446 123 N N 0.518 119.233 118.700 0.025 0.000 2.346 123 N HA -0.024 4.716 4.740 0.000 0.000 0.225 123 N C 0.235 175.723 175.510 -0.036 0.000 1.144 123 N CA 0.381 53.413 53.050 -0.030 0.000 0.837 123 N CB 0.527 38.958 38.487 -0.093 0.000 1.069 123 N HN 0.184 nan 8.380 nan 0.000 0.487 124 T N -3.914 110.623 114.554 -0.029 0.000 3.192 124 T HA 0.103 4.453 4.350 0.000 0.000 0.295 124 T C 0.790 175.439 174.700 -0.086 0.000 0.947 124 T CA -0.345 61.718 62.100 -0.061 0.000 0.916 124 T CB 0.468 69.302 68.868 -0.057 0.000 1.169 124 T HN 0.035 nan 8.240 nan 0.000 0.540 125 Q N 0.339 120.107 119.800 -0.054 0.000 2.089 125 Q HA 0.394 4.734 4.340 0.000 0.000 0.227 125 Q C -0.692 175.297 176.000 -0.018 0.000 0.774 125 Q CA -0.099 55.673 55.803 -0.052 0.000 0.960 125 Q CB 1.186 29.907 28.738 -0.029 0.000 1.179 125 Q HN 0.405 nan 8.270 nan 0.000 0.460 126 S N 0.420 116.118 115.700 -0.003 0.000 2.482 126 S HA 0.316 4.786 4.470 0.000 0.000 0.303 126 S C -1.145 173.499 174.600 0.074 0.000 1.091 126 S CA -0.587 57.632 58.200 0.033 0.000 1.057 126 S CB 0.961 64.170 63.200 0.015 0.000 1.031 126 S HN 0.269 nan 8.310 nan 0.000 0.485 127 Y N 2.196 122.472 120.300 -0.040 0.000 2.578 127 Y HA 0.383 4.933 4.550 -0.000 0.000 0.339 127 Y C 1.384 177.261 175.900 -0.038 0.000 1.231 127 Y CA 1.534 59.611 58.100 -0.038 0.000 1.461 127 Y CB -0.051 38.392 38.460 -0.029 0.000 1.323 127 Y HN 0.963 nan 8.280 nan 0.000 0.590 128 G N 2.592 111.059 108.800 -0.554 0.000 2.527 128 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 128 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 128 G C 0.684 175.434 174.900 -0.251 0.000 1.177 128 G CA 0.103 44.909 45.100 -0.490 0.000 0.695 128 G HN 1.291 nan 8.290 nan 0.000 0.517 129 G N 0.454 109.156 108.800 -0.162 0.000 2.651 129 G HA2 0.635 4.595 3.960 0.000 0.000 0.260 129 G HA3 0.635 4.595 3.960 0.000 0.000 0.260 129 G C 0.148 174.968 174.900 -0.134 0.000 1.216 129 G CA 0.460 45.475 45.100 -0.142 0.000 0.913 129 G HN 1.318 nan 8.290 nan 0.000 0.535 130 R N -0.382 120.023 120.500 -0.159 0.000 2.771 130 R HA 0.582 4.922 4.340 0.000 0.000 0.274 130 R C -3.144 173.049 176.300 -0.178 0.000 0.987 130 R CA -1.694 54.325 56.100 -0.135 0.000 0.908 130 R CB 1.538 31.766 30.300 -0.120 0.000 1.213 130 R HN 0.249 nan 8.270 nan 0.000 0.468 131 P HA 0.065 nan 4.420 nan 0.000 0.272 131 P C -1.145 176.103 177.300 -0.087 0.000 1.240 131 P CA -0.236 62.827 63.100 -0.062 0.000 0.791 131 P CB 0.234 31.932 31.700 -0.004 0.000 0.978 132 Y N -0.442 119.885 120.300 0.044 0.000 2.346 132 Y HA 0.387 4.937 4.550 0.000 0.000 0.330 132 Y C 1.787 177.728 175.900 0.069 0.000 1.178 132 Y CA 0.501 58.645 58.100 0.072 0.000 1.331 132 Y CB 0.268 38.814 38.460 0.143 0.000 1.253 132 Y HN 0.394 nan 8.280 nan 0.000 0.529 133 G N 2.103 111.021 108.800 0.197 0.000 4.420 133 G HA2 0.426 4.386 3.960 0.000 0.000 0.299 133 G HA3 0.426 4.386 3.960 0.000 0.000 0.299 133 G C -1.304 173.684 174.900 0.147 0.000 1.343 133 G CA -0.103 45.079 45.100 0.137 0.000 1.272 133 G HN 0.478 nan 8.290 nan 0.000 0.610 134 V N -0.313 119.718 119.914 0.194 0.000 3.012 134 V HA 0.866 4.986 4.120 0.000 0.000 0.307 134 V C -0.059 176.159 176.094 0.208 0.000 1.166 134 V CA -0.287 62.119 62.300 0.177 0.000 0.974 134 V CB 2.241 34.170 31.823 0.176 0.000 1.040 134 V HN 0.426 nan 8.190 nan 0.000 0.428 135 G N 4.596 113.492 108.800 0.160 0.000 2.400 135 G HA2 0.747 4.707 3.960 0.000 0.000 0.333 135 G HA3 0.747 4.707 3.960 0.000 0.000 0.333 135 G C -1.509 173.517 174.900 0.210 0.000 1.143 135 G CA -0.661 44.538 45.100 0.165 0.000 0.914 135 G HN 0.789 nan 8.290 nan 0.000 0.480 136 L N 0.987 122.377 121.223 0.280 0.000 2.431 136 L HA 0.495 4.835 4.340 0.000 0.000 0.266 136 L C -0.661 176.297 176.870 0.147 0.000 0.978 136 L CA -0.754 54.197 54.840 0.185 0.000 0.822 136 L CB 2.463 44.596 42.059 0.123 0.000 1.310 136 L HN 0.205 nan 8.230 nan 0.000 0.409 137 L N 4.284 125.564 121.223 0.096 0.000 2.298 137 L HA 0.575 4.915 4.340 0.000 0.000 0.284 137 L C -0.756 176.157 176.870 0.071 0.000 1.013 137 L CA -0.433 54.459 54.840 0.086 0.000 0.824 137 L CB 1.939 44.047 42.059 0.082 0.000 1.221 137 L HN 0.488 nan 8.230 nan 0.000 0.418 138 I N 5.198 125.803 120.570 0.059 0.000 2.378 138 I HA 0.447 4.617 4.170 0.000 0.000 0.291 138 I C -0.067 176.091 176.117 0.070 0.000 0.992 138 I CA -0.457 60.864 61.300 0.035 0.000 1.154 138 I CB 1.704 39.695 38.000 -0.015 0.000 1.315 138 I HN 0.471 nan 8.210 nan 0.000 0.448 139 I N 2.490 123.125 120.570 0.109 0.000 2.646 139 I HA 1.050 5.220 4.170 0.000 0.000 0.299 139 I C -0.189 176.028 176.117 0.167 0.000 1.036 139 I CA -0.466 60.928 61.300 0.157 0.000 1.074 139 I CB 2.218 40.332 38.000 0.191 0.000 1.258 139 I HN 0.621 nan 8.210 nan 0.000 0.430 140 G N 3.083 112.002 108.800 0.198 0.000 2.632 140 G HA2 0.466 4.426 3.960 0.000 0.000 0.292 140 G HA3 0.466 4.426 3.960 0.000 0.000 0.292 140 G C -2.672 172.420 174.900 0.321 0.000 1.465 140 G CA -0.584 44.644 45.100 0.213 0.000 0.824 140 G HN 0.666 nan 8.290 nan 0.000 0.509 141 Y N 1.937 122.363 120.300 0.210 0.000 2.326 141 Y HA 0.544 5.094 4.550 0.000 0.000 0.331 141 Y C -0.480 175.546 175.900 0.210 0.000 0.962 141 Y CA -0.652 57.548 58.100 0.167 0.000 1.167 141 Y CB 1.494 39.997 38.460 0.071 0.000 1.148 141 Y HN 0.853 nan 8.280 nan 0.000 0.463 142 D N 2.242 122.550 120.400 -0.153 0.000 2.758 142 D HA 0.264 4.904 4.640 0.000 0.000 0.262 142 D C 0.353 176.519 176.300 -0.224 0.000 1.113 142 D CA -0.656 53.286 54.000 -0.096 0.000 1.114 142 D CB 0.735 41.540 40.800 0.008 0.000 1.363 142 D HN 0.320 nan 8.370 nan 0.000 0.617 143 K N -0.874 119.456 120.400 -0.118 0.000 2.442 143 K HA -0.049 4.271 4.320 0.000 0.000 0.199 143 K C 0.954 177.498 176.600 -0.093 0.000 1.044 143 K CA 1.345 57.574 56.287 -0.097 0.000 0.941 143 K CB -0.201 32.263 32.500 -0.060 0.000 0.759 143 K HN 0.479 nan 8.250 nan 0.000 0.472 144 S N -1.091 114.571 115.700 -0.062 0.000 2.602 144 S HA 0.332 4.802 4.470 0.000 0.000 0.240 144 S C 0.607 175.114 174.600 -0.154 0.000 0.992 144 S CA -0.063 58.121 58.200 -0.026 0.000 0.971 144 S CB 0.797 64.046 63.200 0.082 0.000 0.855 144 S HN 0.410 nan 8.310 nan 0.000 0.481 145 G N 1.134 109.672 108.800 -0.437 0.000 2.416 145 G HA2 0.296 4.256 3.960 0.000 0.000 0.203 145 G HA3 0.296 4.256 3.960 0.000 0.000 0.203 145 G C -0.169 174.192 174.900 -0.898 0.000 1.227 145 G CA -0.470 44.198 45.100 -0.721 0.000 1.041 145 G HN 1.296 nan 8.290 nan 0.000 0.546 146 A N 0.186 122.750 122.820 -0.427 0.000 2.340 146 A HA 0.782 5.102 4.320 0.000 0.000 0.268 146 A C 0.000 177.269 177.584 -0.526 0.000 1.100 146 A CA 0.080 52.033 52.037 -0.140 0.000 0.803 146 A CB 0.443 19.527 19.000 0.142 0.000 1.043 146 A HN 1.124 nan 8.150 nan 0.000 0.488 147 H N 0.237 119.349 119.070 0.069 0.000 2.996 147 H HA 0.557 5.113 4.556 0.000 0.000 0.368 147 H C -1.780 173.573 175.328 0.042 0.000 1.185 147 H CA -0.587 55.476 56.048 0.024 0.000 1.160 147 H CB 1.744 31.498 29.762 -0.014 0.000 1.820 147 H HN 0.583 nan 8.280 nan 0.000 0.547 148 L N 2.653 123.963 121.223 0.145 0.000 2.438 148 L HA 0.469 4.809 4.340 0.000 0.000 0.270 148 L C -1.939 174.966 176.870 0.058 0.000 0.972 148 L CA -0.529 54.369 54.840 0.097 0.000 0.831 148 L CB 1.465 43.575 42.059 0.085 0.000 1.273 148 L HN 0.356 nan 8.230 nan 0.000 0.405 149 L N 3.697 124.950 121.223 0.050 0.000 2.354 149 L HA 0.622 4.962 4.340 0.000 0.000 0.269 149 L C -0.543 176.359 176.870 0.054 0.000 1.005 149 L CA -0.200 54.657 54.840 0.029 0.000 0.819 149 L CB 2.015 44.076 42.059 0.004 0.000 1.311 149 L HN 0.703 nan 8.230 nan 0.000 0.423 150 E N 2.140 122.372 120.200 0.055 0.000 2.185 150 E HA 0.271 4.621 4.350 0.000 0.000 0.261 150 E C -1.803 174.859 176.600 0.103 0.000 0.879 150 E CA -0.577 55.868 56.400 0.074 0.000 0.756 150 E CB 1.213 30.938 29.700 0.042 0.000 1.152 150 E HN 0.397 nan 8.360 nan 0.000 0.416 151 F N 4.105 124.045 119.950 -0.016 0.000 2.420 151 F HA 0.366 4.893 4.527 0.000 0.000 0.342 151 F C -0.691 175.104 175.800 -0.010 0.000 1.113 151 F CA -0.368 57.618 58.000 -0.024 0.000 1.059 151 F CB 1.072 40.047 39.000 -0.041 0.000 1.128 151 F HN 0.309 nan 8.300 nan 0.000 0.475 152 Q N 7.098 126.369 119.800 -0.881 0.000 2.365 152 Q HA 0.307 4.647 4.340 0.000 0.000 0.269 152 Q C -2.070 173.327 176.000 -1.005 0.000 1.061 152 Q CA -2.198 53.193 55.803 -0.687 0.000 0.816 152 Q CB 1.839 30.388 28.738 -0.316 0.000 1.325 152 Q HN 0.406 nan 8.270 nan 0.000 0.446 153 P HA -0.210 nan 4.420 nan 0.000 0.219 153 P C 1.097 178.301 177.300 -0.159 0.000 1.144 153 P CA 1.656 64.617 63.100 -0.232 0.000 0.806 153 P CB 0.323 32.013 31.700 -0.018 0.000 0.771 154 S N -2.452 113.128 115.700 -0.201 0.000 2.453 154 S HA 0.092 4.562 4.470 0.000 0.000 0.231 154 S C 1.821 176.355 174.600 -0.110 0.000 1.005 154 S CA 1.114 59.241 58.200 -0.122 0.000 0.949 154 S CB -1.011 62.122 63.200 -0.111 0.000 0.774 154 S HN 0.306 nan 8.310 nan 0.000 0.510 155 G N 1.108 109.787 108.800 -0.202 0.000 2.284 155 G HA2 -0.189 3.771 3.960 0.000 0.000 0.201 155 G HA3 -0.189 3.771 3.960 0.000 0.000 0.201 155 G C -0.257 174.589 174.900 -0.090 0.000 0.998 155 G CA -0.301 44.747 45.100 -0.086 0.000 0.651 155 G HN 0.448 nan 8.290 nan 0.000 0.489 156 N N 1.145 119.762 118.700 -0.139 0.000 2.434 156 N HA 0.365 5.105 4.740 0.000 0.000 0.268 156 N C -0.203 175.254 175.510 -0.089 0.000 1.256 156 N CA 0.665 53.663 53.050 -0.088 0.000 0.914 156 N CB 1.720 40.157 38.487 -0.084 0.000 1.088 156 N HN 0.241 nan 8.380 nan 0.000 0.478 157 V N 2.353 122.264 119.914 -0.004 0.000 2.540 157 V HA 0.455 4.575 4.120 0.000 0.000 0.302 157 V C 0.167 176.262 176.094 0.001 0.000 1.035 157 V CA -0.554 61.766 62.300 0.033 0.000 0.873 157 V CB 2.082 33.958 31.823 0.089 0.000 0.992 157 V HN 0.570 nan 8.190 nan 0.000 0.428 158 T N 3.355 117.908 114.554 -0.002 0.000 2.893 158 T HA 0.419 4.769 4.350 0.000 0.000 0.293 158 T C -0.711 173.975 174.700 -0.023 0.000 1.027 158 T CA -0.557 61.534 62.100 -0.016 0.000 0.988 158 T CB 2.142 71.003 68.868 -0.012 0.000 1.043 158 T HN 0.774 nan 8.240 nan 0.000 0.461 159 E N 2.580 122.754 120.200 -0.044 0.000 2.200 159 E HA 0.595 4.945 4.350 0.000 0.000 0.283 159 E C -1.111 175.434 176.600 -0.092 0.000 1.015 159 E CA -0.475 55.892 56.400 -0.056 0.000 0.819 159 E CB 0.474 30.137 29.700 -0.063 0.000 1.081 159 E HN 0.434 nan 8.360 nan 0.000 0.397 160 L N 3.124 124.295 121.223 -0.086 0.000 2.341 160 L HA 0.332 4.672 4.340 0.000 0.000 0.254 160 L C -0.131 176.669 176.870 -0.117 0.000 1.040 160 L CA -0.963 53.811 54.840 -0.110 0.000 0.837 160 L CB 0.768 42.825 42.059 -0.003 0.000 1.425 160 L HN 0.596 nan 8.230 nan 0.000 0.414 161 Y N 0.207 120.528 120.300 0.035 0.000 2.365 161 Y HA 0.347 4.897 4.550 0.000 0.000 0.293 161 Y C 1.226 177.149 175.900 0.037 0.000 1.119 161 Y CA 0.594 58.713 58.100 0.031 0.000 1.203 161 Y CB 0.362 38.833 38.460 0.018 0.000 1.026 161 Y HN 0.614 nan 8.280 nan 0.000 0.549 162 G N -1.966 106.946 108.800 0.187 0.000 2.601 162 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 -1.332 173.629 174.900 0.101 0.000 1.456 162 G CA -0.100 45.078 45.100 0.129 0.000 0.804 162 G HN -0.079 nan 8.290 nan 0.000 0.499 163 T N -1.762 112.846 114.554 0.089 0.000 2.663 163 T HA 0.825 5.175 4.350 0.000 0.000 0.305 163 T C -1.676 173.069 174.700 0.075 0.000 1.660 163 T CA 0.689 62.835 62.100 0.076 0.000 0.976 163 T CB 1.105 70.011 68.868 0.063 0.000 1.705 163 T HN 2.391 nan 8.240 nan 0.000 0.494 164 A N 1.276 124.136 122.820 0.067 0.000 2.589 164 A HA 0.834 5.154 4.320 0.000 0.000 0.296 164 A C -1.270 176.347 177.584 0.055 0.000 1.062 164 A CA -0.666 51.409 52.037 0.064 0.000 0.686 164 A CB 0.975 20.015 19.000 0.067 0.000 1.282 164 A HN 1.307 nan 8.150 nan 0.000 0.404 165 I N -1.160 119.443 120.570 0.054 0.000 2.934 165 I HA 0.985 5.155 4.170 0.000 0.000 0.306 165 I C 0.293 176.439 176.117 0.049 0.000 1.110 165 I CA -0.435 60.895 61.300 0.049 0.000 1.019 165 I CB 2.174 40.205 38.000 0.052 0.000 1.227 165 I HN 2.048 nan 8.210 nan 0.000 0.434 166 G N 1.878 110.706 108.800 0.045 0.000 2.434 166 G HA2 0.362 4.322 3.960 0.000 0.000 0.671 166 G HA3 0.362 4.322 3.960 0.000 0.000 0.671 166 G C -0.638 174.285 174.900 0.039 0.000 1.280 166 G CA -0.417 44.710 45.100 0.044 0.000 0.975 166 G HN 1.484 nan 8.290 nan 0.000 0.510 167 A N -0.262 122.580 122.820 0.037 0.000 2.488 167 A HA 0.656 4.976 4.320 0.000 0.000 0.249 167 A C 1.503 179.106 177.584 0.032 0.000 1.083 167 A CA 1.482 53.538 52.037 0.033 0.000 0.768 167 A CB -0.283 18.734 19.000 0.029 0.000 1.017 167 A HN 1.996 nan 8.150 nan 0.000 0.496 168 R N 0.611 121.129 120.500 0.031 0.000 3.989 168 R HA -0.244 4.096 4.340 0.000 0.000 0.377 168 R C 1.608 177.929 176.300 0.034 0.000 1.158 168 R CA 1.149 57.267 56.100 0.030 0.000 1.035 168 R CB -2.593 27.723 30.300 0.026 0.000 1.557 168 R HN 1.121 nan 8.270 nan 0.000 0.551 169 S N 0.242 115.965 115.700 0.038 0.000 2.387 169 S HA -0.330 4.140 4.470 0.000 0.000 0.230 169 S C 1.757 176.386 174.600 0.048 0.000 1.035 169 S CA 1.493 59.719 58.200 0.044 0.000 1.014 169 S CB -0.146 63.080 63.200 0.045 0.000 0.836 169 S HN 0.408 nan 8.310 nan 0.000 0.466 170 Q N 2.268 122.095 119.800 0.044 0.000 2.217 170 Q HA -0.043 4.297 4.340 0.000 0.000 0.209 170 Q C 2.021 178.055 176.000 0.056 0.000 0.988 170 Q CA 2.031 57.862 55.803 0.047 0.000 0.878 170 Q CB -1.448 27.314 28.738 0.040 0.000 0.909 170 Q HN 0.651 nan 8.270 nan 0.000 0.424 171 G N -0.149 108.682 108.800 0.052 0.000 2.545 171 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 171 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 171 G C 1.478 176.432 174.900 0.089 0.000 1.218 171 G CA 1.607 46.741 45.100 0.057 0.000 0.787 171 G HN 0.578 nan 8.290 nan 0.000 0.571 172 A N 0.510 123.381 122.820 0.084 0.000 1.908 172 A HA -0.062 4.258 4.320 0.000 0.000 0.218 172 A C 2.249 179.931 177.584 0.164 0.000 1.181 172 A CA 2.275 54.391 52.037 0.132 0.000 0.627 172 A CB -0.512 18.544 19.000 0.093 0.000 0.818 172 A HN 0.414 nan 8.150 nan 0.000 0.445 173 K N -1.047 119.418 120.400 0.108 0.000 2.160 173 K HA -0.154 4.166 4.320 0.000 0.000 0.206 173 K C 1.986 178.636 176.600 0.084 0.000 1.047 173 K CA 1.895 58.236 56.287 0.090 0.000 0.930 173 K CB -0.240 32.300 32.500 0.067 0.000 0.720 173 K HN 0.521 nan 8.250 nan 0.000 0.450 174 T N -0.358 114.252 114.554 0.093 0.000 2.770 174 T HA -0.153 4.197 4.350 0.000 0.000 0.263 174 T C 1.374 176.123 174.700 0.082 0.000 1.039 174 T CA 1.280 63.426 62.100 0.076 0.000 1.142 174 T CB -0.451 68.464 68.868 0.077 0.000 0.868 174 T HN 0.352 nan 8.240 nan 0.000 0.435 175 Y N 1.939 122.251 120.300 0.020 0.000 2.151 175 Y HA -0.136 4.414 4.550 0.000 0.000 0.284 175 Y C 1.939 177.850 175.900 0.018 0.000 1.166 175 Y CA 1.221 59.331 58.100 0.017 0.000 1.163 175 Y CB -0.576 37.895 38.460 0.017 0.000 0.974 175 Y HN 0.130 nan 8.280 nan 0.000 0.511 176 L N -0.031 121.166 121.223 -0.044 0.000 2.056 176 L HA -0.187 4.153 4.340 0.000 0.000 0.207 176 L C 2.511 179.311 176.870 -0.116 0.000 1.078 176 L CA 1.844 56.618 54.840 -0.110 0.000 0.749 176 L CB -0.614 41.479 42.059 0.056 0.000 0.901 176 L HN 0.234 nan 8.230 nan 0.000 0.433 177 E N -0.273 119.901 120.200 -0.044 0.000 2.265 177 E HA -0.222 4.128 4.350 0.000 0.000 0.196 177 E C 2.344 178.900 176.600 -0.073 0.000 0.996 177 E CA 0.640 57.023 56.400 -0.029 0.000 0.832 177 E CB 0.205 29.908 29.700 0.006 0.000 0.756 177 E HN 0.176 nan 8.360 nan 0.000 0.491 178 R N -0.561 119.862 120.500 -0.129 0.000 2.090 178 R HA 0.025 4.365 4.340 0.000 0.000 0.219 178 R C 1.706 177.881 176.300 -0.209 0.000 1.100 178 R CA 1.402 57.414 56.100 -0.146 0.000 0.991 178 R CB -0.223 29.998 30.300 -0.133 0.000 0.893 178 R HN 0.113 nan 8.270 nan 0.000 0.443 179 T N 1.974 116.316 114.554 -0.354 0.000 3.088 179 T HA 0.017 4.367 4.350 0.000 0.000 0.259 179 T C 1.018 175.592 174.700 -0.210 0.000 1.122 179 T CA -0.336 61.562 62.100 -0.336 0.000 1.095 179 T CB -0.165 68.362 68.868 -0.567 0.000 0.930 179 T HN 0.010 nan 8.240 nan 0.000 0.508 184 G N 1.959 110.823 108.800 0.107 0.000 2.160 184 G HA2 -0.308 3.652 3.960 0.000 0.000 0.251 184 G HA3 -0.308 3.652 3.960 0.000 0.000 0.251 184 G C 0.135 175.031 174.900 -0.008 0.000 1.008 184 G CA 0.476 45.620 45.100 0.073 0.000 0.724 184 G HN 0.664 nan 8.290 nan 0.000 0.514 185 N N -0.146 118.506 118.700 -0.080 0.000 2.732 185 N HA 0.278 5.018 4.740 0.000 0.000 0.235 185 N C -0.929 174.478 175.510 -0.172 0.000 1.466 185 N CA -0.971 52.021 53.050 -0.096 0.000 0.751 185 N CB 1.091 39.553 38.487 -0.042 0.000 1.317 185 N HN 0.033 nan 8.380 nan 0.000 0.525 186 P HA -0.197 nan 4.420 nan 0.000 0.216 186 P C 0.442 177.678 177.300 -0.108 0.000 1.154 186 P CA 1.298 64.181 63.100 -0.362 0.000 0.865 186 P CB 0.351 31.814 31.700 -0.395 0.000 0.789 187 D N -0.292 120.096 120.400 -0.021 0.000 2.149 187 D HA -0.153 4.487 4.640 0.000 0.000 0.198 187 D C 1.996 178.359 176.300 0.104 0.000 0.990 187 D CA 0.994 55.064 54.000 0.116 0.000 0.839 187 D CB -0.203 40.637 40.800 0.067 0.000 0.948 187 D HN 0.219 nan 8.370 nan 0.000 0.460 188 E N 0.893 121.108 120.200 0.026 0.000 2.047 188 E HA -0.068 4.282 4.350 0.000 0.000 0.191 188 E C 2.373 178.990 176.600 0.029 0.000 0.987 188 E CA 0.033 56.451 56.400 0.029 0.000 0.799 188 E CB -0.448 29.256 29.700 0.007 0.000 0.752 188 E HN 0.312 nan 8.360 nan 0.000 0.449 189 L N 0.653 121.875 121.223 -0.003 0.000 2.042 189 L HA -0.176 4.164 4.340 0.000 0.000 0.210 189 L C 2.350 179.221 176.870 0.002 0.000 1.076 189 L CA 1.016 55.858 54.840 0.004 0.000 0.749 189 L CB -0.214 41.836 42.059 -0.016 0.000 0.893 189 L HN 0.136 nan 8.230 nan 0.000 0.432 190 I N -0.387 120.165 120.570 -0.030 0.000 2.226 190 I HA -0.334 3.836 4.170 0.000 0.000 0.245 190 I C 2.477 178.558 176.117 -0.061 0.000 1.100 190 I CA 1.279 62.509 61.300 -0.117 0.000 1.374 190 I CB -0.326 37.475 38.000 -0.333 0.000 1.057 190 I HN 0.214 nan 8.210 nan 0.000 0.413 191 K N 0.908 121.344 120.400 0.059 0.000 2.152 191 K HA -0.155 4.165 4.320 0.000 0.000 0.206 191 K C 2.230 178.870 176.600 0.067 0.000 1.048 191 K CA 1.470 57.818 56.287 0.103 0.000 0.933 191 K CB -0.203 32.374 32.500 0.128 0.000 0.721 191 K HN 0.329 nan 8.250 nan 0.000 0.447 192 A N 0.928 123.795 122.820 0.079 0.000 1.930 192 A HA -0.058 4.262 4.320 0.000 0.000 0.217 192 A C 2.352 180.022 177.584 0.142 0.000 1.175 192 A CA 1.772 53.892 52.037 0.138 0.000 0.627 192 A CB -0.869 18.206 19.000 0.125 0.000 0.815 192 A HN 0.420 nan 8.150 nan 0.000 0.443 193 G N -0.542 108.300 108.800 0.069 0.000 2.402 193 G HA2 -0.060 3.900 3.960 0.000 0.000 0.216 193 G HA3 -0.060 3.900 3.960 0.000 0.000 0.216 193 G C 1.455 176.359 174.900 0.007 0.000 1.162 193 G CA 1.181 46.311 45.100 0.050 0.000 0.777 193 G HN 0.310 nan 8.290 nan 0.000 0.539 194 V N 0.605 120.505 119.914 -0.023 0.000 2.427 194 V HA -0.141 3.979 4.120 0.000 0.000 0.248 194 V C 2.508 178.558 176.094 -0.072 0.000 1.051 194 V CA 2.121 64.398 62.300 -0.038 0.000 1.048 194 V CB -0.329 31.484 31.823 -0.017 0.000 0.666 194 V HN 0.526 nan 8.190 nan 0.000 0.456 195 E N 0.215 120.356 120.200 -0.097 0.000 2.106 195 E HA -0.167 4.183 4.350 0.000 0.000 0.192 195 E C 2.267 178.569 176.600 -0.497 0.000 0.984 195 E CA 1.141 57.389 56.400 -0.254 0.000 0.806 195 E CB -0.196 29.369 29.700 -0.224 0.000 0.750 195 E HN 0.575 nan 8.360 nan 0.000 0.458 196 A N 1.198 123.807 122.820 -0.350 0.000 1.877 196 A HA -0.166 4.154 4.320 0.000 0.000 0.216 196 A C 2.208 179.726 177.584 -0.109 0.000 1.186 196 A CA 1.196 53.104 52.037 -0.214 0.000 0.620 196 A CB -0.607 18.529 19.000 0.226 0.000 0.822 196 A HN 0.448 nan 8.150 nan 0.000 0.443 197 I N 0.695 121.230 120.570 -0.059 0.000 2.493 197 I HA -0.198 3.972 4.170 0.000 0.000 0.254 197 I C 2.312 178.399 176.117 -0.049 0.000 1.160 197 I CA 1.568 62.851 61.300 -0.029 0.000 1.445 197 I CB -0.000 37.993 38.000 -0.010 0.000 1.086 197 I HN 0.450 nan 8.210 nan 0.000 0.433 198 S N -0.583 115.063 115.700 -0.090 0.000 2.515 198 S HA -0.158 4.312 4.470 0.000 0.000 0.231 198 S C 1.687 176.237 174.600 -0.084 0.000 0.987 198 S CA 0.393 58.546 58.200 -0.079 0.000 0.936 198 S CB -0.178 62.968 63.200 -0.090 0.000 0.766 198 S HN 0.427 nan 8.310 nan 0.000 0.528 199 Q N 1.136 120.868 119.800 -0.113 0.000 2.482 199 Q HA 0.293 4.633 4.340 0.000 0.000 0.209 199 Q C 1.025 177.013 176.000 -0.021 0.000 0.961 199 Q CA 0.386 56.141 55.803 -0.079 0.000 0.945 199 Q CB -0.100 28.583 28.738 -0.092 0.000 1.012 199 Q HN 0.540 nan 8.270 nan 0.000 0.515 200 S N -1.152 114.539 115.700 -0.014 0.000 2.701 200 S HA 0.299 4.769 4.470 0.000 0.000 0.242 200 S C 0.149 174.754 174.600 0.007 0.000 1.025 200 S CA -0.319 57.886 58.200 0.007 0.000 1.016 200 S CB 0.532 63.743 63.200 0.018 0.000 0.977 200 S HN 0.204 nan 8.310 nan 0.000 0.546 201 L N 1.065 122.287 121.223 -0.001 0.000 2.479 201 L HA 0.454 4.794 4.340 0.000 0.000 0.248 201 L C 1.410 178.285 176.870 0.007 0.000 1.205 201 L CA 0.024 54.867 54.840 0.004 0.000 0.817 201 L CB 0.362 42.419 42.059 -0.003 0.000 1.162 201 L HN 0.178 nan 8.230 nan 0.000 0.486 202 R N -0.860 119.646 120.500 0.011 0.000 3.812 202 R HA -0.096 4.244 4.340 0.000 0.000 0.036 202 R C 1.143 177.451 176.300 0.014 0.000 0.803 202 R CA 0.496 56.603 56.100 0.011 0.000 2.637 202 R CB -0.788 29.520 30.300 0.013 0.000 1.197 202 R HN 0.722 nan 8.270 nan 0.000 0.488 203 D N 0.805 121.215 120.400 0.018 0.000 2.095 203 D HA -0.149 4.491 4.640 0.000 0.000 0.192 203 D C 0.434 176.747 176.300 0.022 0.000 0.990 203 D CA 2.118 56.130 54.000 0.020 0.000 0.836 203 D CB 0.188 41.003 40.800 0.025 0.000 0.979 203 D HN 0.476 nan 8.370 nan 0.000 0.447 211 S N 4.746 120.443 115.700 -0.004 0.000 2.672 211 S HA 0.876 5.346 4.470 0.000 0.000 0.291 211 S C -1.159 173.436 174.600 -0.008 0.000 1.145 211 S CA -0.431 57.774 58.200 0.008 0.000 1.013 211 S CB 0.662 63.876 63.200 0.022 0.000 1.017 211 S HN 0.544 nan 8.310 nan 0.000 0.487 212 I N 3.274 123.839 120.570 -0.009 0.000 2.689 212 I HA 0.795 4.965 4.170 0.000 0.000 0.299 212 I C -0.146 175.906 176.117 -0.108 0.000 1.059 212 I CA -0.920 60.351 61.300 -0.049 0.000 1.055 212 I CB 2.175 40.124 38.000 -0.086 0.000 1.243 212 I HN 0.730 nan 8.210 nan 0.000 0.425 213 A N 6.095 128.804 122.820 -0.185 0.000 2.475 213 A HA 0.915 5.235 4.320 0.000 0.000 0.301 213 A C -1.355 175.999 177.584 -0.383 0.000 1.059 213 A CA -0.520 51.263 52.037 -0.423 0.000 0.710 213 A CB 2.022 20.752 19.000 -0.451 0.000 1.288 213 A HN 0.728 nan 8.150 nan 0.000 0.408 214 I N 0.920 121.171 120.570 -0.531 0.000 2.913 214 I HA 0.765 4.935 4.170 0.000 0.000 0.302 214 I C -1.770 174.194 176.117 -0.256 0.000 1.246 214 I CA -0.892 60.254 61.300 -0.257 0.000 1.010 214 I CB 2.177 40.146 38.000 -0.052 0.000 1.259 214 I HN 0.738 nan 8.210 nan 0.000 0.434 215 V N 5.570 125.468 119.914 -0.026 0.000 3.048 215 V HA 1.014 5.134 4.120 0.000 0.000 0.303 215 V C -0.690 175.397 176.094 -0.012 0.000 1.214 215 V CA 0.567 62.896 62.300 0.048 0.000 0.984 215 V CB 1.828 33.783 31.823 0.222 0.000 1.054 215 V HN 1.098 nan 8.190 nan 0.000 0.430 216 G N 3.346 112.019 108.800 -0.212 0.000 2.430 216 G HA2 0.305 4.265 3.960 0.000 0.000 0.300 216 G HA3 0.305 4.265 3.960 0.000 0.000 0.300 216 G C -0.074 174.177 174.900 -1.081 0.000 1.330 216 G CA 0.094 44.727 45.100 -0.779 0.000 0.813 216 G HN 0.957 nan 8.290 nan 0.000 0.487 217 K N -0.994 118.415 120.400 -1.651 0.000 2.037 217 K HA -0.241 4.079 4.320 0.000 0.000 0.229 217 K C 0.371 176.710 176.600 -0.436 0.000 1.040 217 K CA 2.613 58.255 56.287 -1.075 0.000 0.981 217 K CB -0.073 32.102 32.500 -0.541 0.000 0.749 217 K HN 0.370 nan 8.250 nan 0.000 0.451 218 D N -0.448 119.783 120.400 -0.282 0.000 2.891 218 D HA 0.148 4.788 4.640 0.000 0.000 0.312 218 D C -1.148 175.112 176.300 -0.066 0.000 1.354 218 D CA 0.121 54.054 54.000 -0.110 0.000 0.838 218 D CB 1.306 42.075 40.800 -0.051 0.000 1.117 218 D HN 0.063 nan 8.370 nan 0.000 0.473 219 T N 2.482 116.974 114.554 -0.102 0.000 2.963 219 T HA 0.304 4.654 4.350 0.000 0.000 0.328 219 T C -2.598 172.108 174.700 0.010 0.000 1.048 219 T CA -1.297 60.791 62.100 -0.021 0.000 1.033 219 T CB 2.448 71.326 68.868 0.016 0.000 1.010 219 T HN -0.050 nan 8.240 nan 0.000 0.469 220 P HA 0.117 nan 4.420 nan 0.000 0.269 220 P C -0.007 177.356 177.300 0.105 0.000 1.209 220 P CA -0.604 62.553 63.100 0.094 0.000 0.776 220 P CB 0.564 32.314 31.700 0.084 0.000 0.876 221 F N 3.726 123.674 119.950 -0.004 0.000 2.569 221 F HA 0.068 4.595 4.527 -0.000 0.000 0.395 221 F C 0.280 176.029 175.800 -0.084 0.000 1.028 221 F CA 0.989 58.965 58.000 -0.039 0.000 1.158 221 F CB -0.173 38.801 39.000 -0.043 0.000 1.023 221 F HN 0.318 nan 8.300 nan 0.000 0.547 222 T N 5.501 119.756 114.554 -0.499 0.000 2.900 222 T HA 0.700 5.050 4.350 0.000 0.000 0.295 222 T C -0.517 173.698 174.700 -0.808 0.000 1.044 222 T CA -0.955 60.861 62.100 -0.473 0.000 0.995 222 T CB 1.603 70.241 68.868 -0.384 0.000 1.072 222 T HN 0.487 nan 8.240 nan 0.000 0.473 223 I N 2.133 122.363 120.570 -0.566 0.000 2.412 223 I HA 0.474 4.644 4.170 0.000 0.000 0.296 223 I C -1.102 174.741 176.117 -0.458 0.000 0.987 223 I CA -1.170 59.841 61.300 -0.481 0.000 1.180 223 I CB 1.467 39.379 38.000 -0.147 0.000 1.340 223 I HN 0.625 nan 8.210 nan 0.000 0.455 224 Y N 3.287 123.545 120.300 -0.069 0.000 2.364 224 Y HA 0.543 5.093 4.550 0.000 0.000 0.340 224 Y C -0.296 175.589 175.900 -0.025 0.000 0.975 224 Y CA -1.070 57.009 58.100 -0.035 0.000 1.089 224 Y CB 1.379 39.818 38.460 -0.034 0.000 1.192 224 Y HN 0.424 nan 8.280 nan 0.000 0.454 225 D N 0.372 120.866 120.400 0.156 0.000 2.596 225 D HA 0.487 5.127 4.640 0.000 0.000 0.234 225 D C 0.452 176.785 176.300 0.056 0.000 1.181 225 D CA 0.327 54.373 54.000 0.076 0.000 0.856 225 D CB 2.573 43.402 40.800 0.049 0.000 1.498 225 D HN 0.724 nan 8.370 nan 0.000 0.446 226 G N 1.697 110.506 108.800 0.014 0.000 2.596 226 G HA2 -0.383 3.577 3.960 0.000 0.000 0.295 226 G HA3 -0.383 3.577 3.960 0.000 0.000 0.295 226 G C 0.958 175.863 174.900 0.008 0.000 1.240 226 G CA 1.179 46.277 45.100 -0.002 0.000 0.985 226 G HN 0.558 nan 8.290 nan 0.000 0.555 227 E N 0.360 120.563 120.200 0.004 0.000 2.187 227 E HA 0.019 4.369 4.350 0.000 0.000 0.199 227 E C 2.707 179.306 176.600 -0.002 0.000 1.004 227 E CA 2.678 59.075 56.400 -0.003 0.000 0.813 227 E CB -0.925 28.772 29.700 -0.005 0.000 0.736 227 E HN 1.347 nan 8.360 nan 0.000 0.468 228 A N 0.939 123.773 122.820 0.023 0.000 2.019 228 A HA -0.099 4.221 4.320 0.000 0.000 0.219 228 A C 2.312 179.908 177.584 0.021 0.000 1.164 228 A CA 1.672 53.718 52.037 0.015 0.000 0.644 228 A CB -0.570 18.499 19.000 0.114 0.000 0.805 228 A HN 0.350 nan 8.150 nan 0.000 0.449 229 V N -4.151 115.811 119.914 0.081 0.000 3.621 229 V HA 0.475 4.595 4.120 0.000 0.000 0.285 229 V C 2.060 178.251 176.094 0.160 0.000 1.346 229 V CA 0.724 63.130 62.300 0.178 0.000 1.104 229 V CB -0.765 31.120 31.823 0.103 0.000 0.913 229 V HN 0.436 nan 8.190 nan 0.000 0.432 230 A N 2.791 125.636 122.820 0.040 0.000 1.903 230 A HA -0.244 4.076 4.320 0.000 0.000 0.219 230 A C 2.134 179.681 177.584 -0.061 0.000 1.191 230 A CA 2.449 54.479 52.037 -0.011 0.000 0.638 230 A CB -0.665 18.313 19.000 -0.037 0.000 0.823 230 A HN 0.712 nan 8.150 nan 0.000 0.451 231 K N -0.915 119.383 120.400 -0.170 0.000 2.633 231 K HA -0.105 4.215 4.320 0.000 0.000 0.193 231 K C 0.299 176.604 176.600 -0.491 0.000 1.033 231 K CA 1.225 57.305 56.287 -0.345 0.000 0.980 231 K CB -0.520 31.698 32.500 -0.471 0.000 0.800 231 K HN 0.662 nan 8.250 nan 0.000 0.493 232 Y N 0.085 120.344 120.300 -0.068 0.000 2.432 232 Y HA 0.364 4.914 4.550 0.000 0.000 0.252 232 Y C 1.124 176.996 175.900 -0.046 0.000 1.097 232 Y CA -0.774 57.292 58.100 -0.056 0.000 1.250 232 Y CB 0.539 38.966 38.460 -0.055 0.000 1.245 232 Y HN -0.137 nan 8.280 nan 0.000 0.522 233 I N 0.000 120.614 120.570 0.073 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.319 61.300 0.032 0.000 1.566 233 I CB 0.000 38.008 38.000 0.013 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494