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_S DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.412 175.510 -0.163 0.000 1.280 2 N CA 0.000 52.748 53.050 -0.504 0.000 0.885 2 N CB 0.000 38.271 38.487 -0.359 0.000 1.341 5 R N 1.210 121.473 120.500 -0.394 0.000 2.196 5 R HA -0.326 4.014 4.340 0.000 0.000 0.259 5 R C 1.621 177.709 176.300 -0.353 0.000 1.154 5 R CA 2.683 58.402 56.100 -0.635 0.000 0.976 5 R CB -0.925 29.008 30.300 -0.611 0.000 0.888 5 R HN 0.597 nan 8.270 nan 0.000 0.453 6 N N 0.242 118.832 118.700 -0.183 0.000 2.137 6 N HA -0.179 4.561 4.740 0.000 0.000 0.190 6 N C 0.935 176.334 175.510 -0.184 0.000 1.017 6 N CA 2.109 55.079 53.050 -0.132 0.000 0.859 6 N CB -0.221 38.221 38.487 -0.076 0.000 1.002 6 N HN 0.402 nan 8.380 nan 0.000 0.428 7 N N -1.880 116.630 118.700 -0.317 0.000 2.461 7 N HA -0.019 4.721 4.740 0.000 0.000 0.188 7 N C -0.104 174.962 175.510 -0.739 0.000 1.134 7 N CA 0.263 52.987 53.050 -0.544 0.000 0.878 7 N CB 0.203 38.249 38.487 -0.735 0.000 0.972 7 N HN 0.396 nan 8.380 nan 0.000 0.456 8 Y N -1.148 119.089 120.300 -0.105 0.000 2.563 8 Y HA 0.139 4.689 4.550 0.000 0.000 0.250 8 Y C 0.307 176.241 175.900 0.057 0.000 1.126 8 Y CA -0.529 57.559 58.100 -0.021 0.000 1.231 8 Y CB 0.373 38.833 38.460 -0.000 0.000 1.288 8 Y HN 0.040 nan 8.280 nan 0.000 0.537 9 D N -1.019 119.437 120.400 0.095 0.000 2.525 9 D HA 0.161 4.801 4.640 0.000 0.000 0.229 9 D C 1.585 177.933 176.300 0.080 0.000 1.202 9 D CA 0.158 54.210 54.000 0.086 0.000 0.828 9 D CB -0.046 40.759 40.800 0.008 0.000 1.008 9 D HN 0.255 nan 8.370 nan 0.000 0.493 10 G N 0.236 109.067 108.800 0.051 0.000 2.712 10 G HA2 0.201 4.161 3.960 0.000 0.000 0.212 10 G HA3 0.201 4.161 3.960 0.000 0.000 0.212 10 G C -0.146 174.789 174.900 0.059 0.000 1.142 10 G CA 0.372 45.502 45.100 0.050 0.000 0.789 10 G HN 0.512 nan 8.290 nan 0.000 0.535 11 D N -3.654 116.775 120.400 0.049 0.000 2.769 11 D HA 0.221 4.861 4.640 0.000 0.000 0.309 11 D C 0.289 176.585 176.300 -0.006 0.000 1.315 11 D CA -0.265 53.762 54.000 0.044 0.000 0.780 11 D CB 0.028 40.895 40.800 0.112 0.000 1.312 11 D HN -0.139 nan 8.370 nan 0.000 0.437 12 T N -1.479 113.060 114.554 -0.025 0.000 3.107 12 T HA 0.117 4.467 4.350 0.000 0.000 0.249 12 T C 1.146 175.765 174.700 -0.135 0.000 1.096 12 T CA -0.036 62.006 62.100 -0.097 0.000 1.012 12 T CB 0.128 68.940 68.868 -0.093 0.000 0.977 12 T HN 0.237 nan 8.240 nan 0.000 0.527 13 V N 2.218 122.094 119.914 -0.063 0.000 3.499 13 V HA 0.240 4.360 4.120 0.000 0.000 0.308 13 V C -0.111 175.920 176.094 -0.104 0.000 1.319 13 V CA 0.563 62.816 62.300 -0.078 0.000 1.194 13 V CB -0.638 31.190 31.823 0.008 0.000 1.072 13 V HN 0.441 nan 8.190 nan 0.000 0.426 14 T N 0.613 115.090 114.554 -0.127 0.000 2.841 14 T HA 0.488 4.838 4.350 0.000 0.000 0.285 14 T C -0.889 173.747 174.700 -0.108 0.000 0.991 14 T CA -0.191 61.881 62.100 -0.047 0.000 0.966 14 T CB 1.325 70.231 68.868 0.063 0.000 0.962 14 T HN 0.022 nan 8.240 nan 0.000 0.438 15 F N 2.599 122.543 119.950 -0.011 0.000 2.379 15 F HA 0.517 5.044 4.527 0.000 0.000 0.332 15 F C 1.339 177.039 175.800 -0.167 0.000 1.096 15 F CA -0.580 57.362 58.000 -0.096 0.000 1.105 15 F CB 1.254 40.197 39.000 -0.094 0.000 1.189 15 F HN 0.576 nan 8.300 nan 0.000 0.515 16 S N 2.206 117.874 115.700 -0.053 0.000 2.669 16 S HA 0.382 4.852 4.470 0.000 0.000 0.270 16 S C -2.169 172.225 174.600 -0.344 0.000 1.225 16 S CA -1.245 56.703 58.200 -0.419 0.000 0.991 16 S CB 1.227 64.271 63.200 -0.261 0.000 0.987 16 S HN 0.377 nan 8.310 nan 0.000 0.552 17 P HA 0.115 nan 4.420 nan 0.000 0.240 17 P C 0.531 177.806 177.300 -0.042 0.000 1.186 17 P CA 0.792 63.800 63.100 -0.153 0.000 0.755 17 P CB -0.609 31.083 31.700 -0.013 0.000 0.870 18 I N -4.967 115.612 120.570 0.015 0.000 4.471 18 I HA -0.314 3.856 4.170 0.000 0.000 0.057 18 I C 1.503 177.640 176.117 0.033 0.000 0.605 18 I CA 0.935 62.244 61.300 0.016 0.000 1.033 18 I CB -2.384 35.622 38.000 0.010 0.000 0.926 18 I HN 0.180 nan 8.210 nan 0.000 0.163 19 G N 2.585 111.329 108.800 -0.094 0.000 2.352 19 G HA2 -0.331 3.629 3.960 0.000 0.000 0.295 19 G HA3 -0.331 3.629 3.960 0.000 0.000 0.295 19 G C 0.241 175.169 174.900 0.046 0.000 0.991 19 G CA 1.372 46.403 45.100 -0.115 0.000 0.796 19 G HN 0.626 nan 8.290 nan 0.000 0.511 20 R N -1.284 119.175 120.500 -0.067 0.000 2.596 20 R HA 0.735 5.075 4.340 0.000 0.000 0.267 20 R C 0.121 176.211 176.300 -0.349 0.000 1.026 20 R CA -0.862 55.083 56.100 -0.258 0.000 1.087 20 R CB 1.065 31.020 30.300 -0.575 0.000 1.132 20 R HN 0.145 nan 8.270 nan 0.000 0.531 21 L N 2.865 123.841 121.223 -0.412 0.000 2.408 21 L HA 0.275 4.615 4.340 0.000 0.000 0.257 21 L C 0.156 176.776 176.870 -0.417 0.000 1.053 21 L CA -0.353 54.251 54.840 -0.393 0.000 0.922 21 L CB 0.609 42.476 42.059 -0.321 0.000 1.261 21 L HN 0.641 nan 8.230 nan 0.000 0.458 22 F N 0.197 119.979 119.950 -0.280 0.000 2.091 22 F HA -0.231 4.296 4.527 0.000 0.000 0.299 22 F C 2.515 177.856 175.800 -0.764 0.000 1.103 22 F CA 1.304 58.972 58.000 -0.553 0.000 1.228 22 F CB -0.195 38.439 39.000 -0.610 0.000 0.984 22 F HN 0.524 nan 8.300 nan 0.000 0.477 23 Q N 0.211 119.831 119.800 -0.299 0.000 2.152 23 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 23 Q C 2.586 178.525 176.000 -0.102 0.000 0.985 23 Q CA 1.449 57.148 55.803 -0.174 0.000 0.863 23 Q CB -0.896 27.803 28.738 -0.066 0.000 0.904 23 Q HN 0.323 nan 8.270 nan 0.000 0.422 24 V N 0.869 120.706 119.914 -0.129 0.000 2.358 24 V HA -0.217 3.903 4.120 0.000 0.000 0.246 24 V C 2.128 178.198 176.094 -0.040 0.000 1.047 24 V CA 1.702 63.956 62.300 -0.077 0.000 1.035 24 V CB -0.441 31.319 31.823 -0.105 0.000 0.658 24 V HN 0.375 nan 8.190 nan 0.000 0.452 25 E N -0.686 119.467 120.200 -0.080 0.000 2.077 25 E HA -0.225 4.125 4.350 0.000 0.000 0.193 25 E C 2.240 178.951 176.600 0.186 0.000 0.989 25 E CA 1.573 57.987 56.400 0.024 0.000 0.800 25 E CB -0.197 29.519 29.700 0.025 0.000 0.746 25 E HN 0.632 nan 8.360 nan 0.000 0.452 26 Y N 0.388 120.745 120.300 0.094 0.000 2.224 26 Y HA -0.130 4.420 4.550 0.000 0.000 0.289 26 Y C 2.367 178.295 175.900 0.046 0.000 1.146 26 Y CA 0.586 58.729 58.100 0.072 0.000 1.182 26 Y CB -1.160 37.340 38.460 0.067 0.000 0.983 26 Y HN 0.035 nan 8.280 nan 0.000 0.524 27 A N 0.058 122.992 122.820 0.189 0.000 1.883 27 A HA -0.173 4.147 4.320 0.000 0.000 0.217 27 A C 2.210 179.851 177.584 0.095 0.000 1.186 27 A CA 1.618 53.724 52.037 0.115 0.000 0.624 27 A CB -1.055 17.989 19.000 0.074 0.000 0.822 27 A HN 0.311 nan 8.150 nan 0.000 0.444 28 L N -0.237 121.034 121.223 0.079 0.000 2.127 28 L HA -0.173 4.167 4.340 0.000 0.000 0.211 28 L C 2.353 179.267 176.870 0.073 0.000 1.089 28 L CA 2.226 57.099 54.840 0.056 0.000 0.757 28 L CB -0.956 41.126 42.059 0.038 0.000 0.899 28 L HN 0.540 nan 8.230 nan 0.000 0.434 29 E N -0.312 119.951 120.200 0.104 0.000 2.110 29 E HA -0.164 4.186 4.350 0.000 0.000 0.193 29 E C 2.262 178.901 176.600 0.064 0.000 0.988 29 E CA 1.228 57.681 56.400 0.087 0.000 0.804 29 E CB -0.201 29.559 29.700 0.099 0.000 0.745 29 E HN 0.383 nan 8.360 nan 0.000 0.458 30 A N 0.514 123.374 122.820 0.068 0.000 1.986 30 A HA -0.203 4.117 4.320 0.000 0.000 0.220 30 A C 2.262 179.878 177.584 0.054 0.000 1.171 30 A CA 1.648 53.719 52.037 0.056 0.000 0.640 30 A CB -0.743 18.296 19.000 0.064 0.000 0.811 30 A HN 0.376 nan 8.150 nan 0.000 0.451 31 I N -1.255 119.350 120.570 0.058 0.000 2.163 31 I HA -0.226 3.944 4.170 0.000 0.000 0.240 31 I C 2.445 178.590 176.117 0.047 0.000 1.081 31 I CA 1.627 62.960 61.300 0.055 0.000 1.353 31 I CB -0.338 37.691 38.000 0.050 0.000 1.054 31 I HN 0.140 nan 8.210 nan 0.000 0.407 32 K N 0.737 121.163 120.400 0.045 0.000 2.113 32 K HA -0.265 4.055 4.320 0.000 0.000 0.208 32 K C 2.090 178.712 176.600 0.037 0.000 1.047 32 K CA 1.410 57.721 56.287 0.041 0.000 0.928 32 K CB -0.288 32.237 32.500 0.042 0.000 0.716 32 K HN 0.295 nan 8.250 nan 0.000 0.446 33 Q N -0.255 119.566 119.800 0.035 0.000 2.436 33 Q HA 0.003 4.343 4.340 0.000 0.000 0.209 33 Q C 0.556 176.574 176.000 0.030 0.000 0.965 33 Q CA 0.402 56.222 55.803 0.028 0.000 0.910 33 Q CB 0.082 28.834 28.738 0.024 0.000 0.980 33 Q HN 0.309 nan 8.270 nan 0.000 0.491 34 G N -0.023 108.799 108.800 0.037 0.000 2.580 34 G HA2 0.180 4.140 3.960 0.000 0.000 0.278 34 G HA3 0.180 4.140 3.960 0.000 0.000 0.278 34 G C -0.962 173.962 174.900 0.040 0.000 1.212 34 G CA -0.451 44.673 45.100 0.040 0.000 0.939 34 G HN 0.180 nan 8.290 nan 0.000 0.513 35 S N -1.213 114.513 115.700 0.044 0.000 2.548 35 S HA 0.209 4.679 4.470 0.000 0.000 0.277 35 S C 0.458 175.087 174.600 0.048 0.000 1.315 35 S CA -0.613 57.615 58.200 0.047 0.000 1.050 35 S CB 0.995 64.228 63.200 0.054 0.000 0.918 35 S HN 0.821 nan 8.310 nan 0.000 0.497 36 V N 5.082 125.023 119.914 0.045 0.000 2.694 36 V HA 0.374 4.494 4.120 0.000 0.000 0.306 36 V C 0.375 176.497 176.094 0.046 0.000 1.054 36 V CA 1.059 63.385 62.300 0.044 0.000 1.161 36 V CB 0.949 32.794 31.823 0.037 0.000 0.916 36 V HN 1.023 nan 8.190 nan 0.000 0.490 37 T N 5.010 119.592 114.554 0.048 0.000 2.933 37 T HA 0.620 4.970 4.350 0.000 0.000 0.305 37 T C -1.239 173.492 174.700 0.052 0.000 1.092 37 T CA -0.389 61.740 62.100 0.049 0.000 1.008 37 T CB 1.469 70.371 68.868 0.056 0.000 1.102 37 T HN 0.636 nan 8.240 nan 0.000 0.469 38 V N 2.630 122.574 119.914 0.050 0.000 2.864 38 V HA 0.957 5.077 4.120 0.000 0.000 0.314 38 V C 0.566 176.697 176.094 0.061 0.000 1.073 38 V CA -0.487 61.848 62.300 0.059 0.000 0.956 38 V CB 2.135 33.994 31.823 0.059 0.000 1.023 38 V HN 1.110 nan 8.190 nan 0.000 0.435 39 G N 2.966 111.810 108.800 0.073 0.000 2.682 39 G HA2 0.807 4.767 3.960 0.000 0.000 0.300 39 G HA3 0.807 4.767 3.960 0.000 0.000 0.300 39 G C -1.507 173.446 174.900 0.089 0.000 1.391 39 G CA -0.531 44.615 45.100 0.078 0.000 0.990 39 G HN 1.096 nan 8.290 nan 0.000 0.501 40 L N -0.254 121.024 121.223 0.093 0.000 2.710 40 L HA 0.977 5.317 4.340 0.000 0.000 0.260 40 L C -1.135 175.802 176.870 0.113 0.000 0.993 40 L CA -1.459 53.446 54.840 0.108 0.000 0.877 40 L CB 2.451 44.571 42.059 0.101 0.000 1.461 40 L HN 0.862 nan 8.230 nan 0.000 0.413 41 R N 0.462 121.042 120.500 0.134 0.000 2.707 41 R HA 0.801 5.141 4.340 0.000 0.000 0.272 41 R C -0.952 175.434 176.300 0.143 0.000 1.011 41 R CA -0.080 56.103 56.100 0.139 0.000 0.893 41 R CB 1.865 32.247 30.300 0.137 0.000 1.233 41 R HN 0.937 nan 8.270 nan 0.000 0.464 42 S N 0.515 116.298 115.700 0.137 0.000 2.869 42 S HA 0.323 4.793 4.470 0.000 0.000 0.237 42 S C 0.236 174.913 174.600 0.127 0.000 1.077 42 S CA -0.796 57.474 58.200 0.117 0.000 1.140 42 S CB 0.410 63.675 63.200 0.109 0.000 1.187 42 S HN 0.717 nan 8.310 nan 0.000 0.571 43 N N 0.841 119.612 118.700 0.119 0.000 2.282 43 N HA 0.114 4.854 4.740 0.000 0.000 0.185 43 N C 1.052 176.655 175.510 0.156 0.000 1.099 43 N CA 1.166 54.284 53.050 0.113 0.000 0.878 43 N CB 0.402 38.940 38.487 0.086 0.000 0.993 43 N HN 0.844 nan 8.380 nan 0.000 0.481 44 T N -3.116 111.534 114.554 0.161 0.000 2.971 44 T HA 0.219 4.569 4.350 0.000 0.000 0.252 44 T C 0.210 174.779 174.700 -0.218 0.000 1.022 44 T CA 0.236 62.373 62.100 0.061 0.000 0.980 44 T CB 0.361 69.316 68.868 0.145 0.000 1.044 44 T HN 0.008 nan 8.240 nan 0.000 0.501 45 H N 0.282 119.375 119.070 0.038 0.000 3.008 45 H HA 0.804 5.360 4.556 0.000 0.000 0.354 45 H C -1.092 174.283 175.328 0.078 0.000 1.252 45 H CA -0.639 55.426 56.048 0.029 0.000 1.117 45 H CB 1.834 31.593 29.762 -0.004 0.000 1.857 45 H HN 0.372 nan 8.280 nan 0.000 0.547 46 A N 1.324 124.265 122.820 0.201 0.000 2.374 46 A HA 0.695 5.015 4.320 0.000 0.000 0.305 46 A C -1.277 176.374 177.584 0.112 0.000 1.053 46 A CA -0.590 51.540 52.037 0.154 0.000 0.726 46 A CB 1.044 20.143 19.000 0.166 0.000 1.229 46 A HN 0.376 nan 8.150 nan 0.000 0.431 47 V N 2.793 122.757 119.914 0.082 0.000 2.769 47 V HA 0.567 4.687 4.120 0.000 0.000 0.312 47 V C -0.548 175.564 176.094 0.030 0.000 1.061 47 V CA -0.469 61.849 62.300 0.030 0.000 0.931 47 V CB 1.852 33.682 31.823 0.011 0.000 1.010 47 V HN 0.797 nan 8.190 nan 0.000 0.433 48 L N 4.109 125.329 121.223 -0.006 0.000 2.381 48 L HA 0.729 5.069 4.340 0.000 0.000 0.274 48 L C -1.118 175.743 176.870 -0.015 0.000 0.988 48 L CA -0.669 54.179 54.840 0.014 0.000 0.824 48 L CB 2.148 44.232 42.059 0.042 0.000 1.263 48 L HN 0.362 nan 8.230 nan 0.000 0.410 49 V N 2.205 122.120 119.914 0.002 0.000 2.588 49 V HA 0.874 4.994 4.120 0.000 0.000 0.304 49 V C -0.315 175.786 176.094 0.012 0.000 1.042 49 V CA -0.500 61.793 62.300 -0.012 0.000 0.877 49 V CB 1.769 33.579 31.823 -0.022 0.000 0.996 49 V HN 0.837 nan 8.190 nan 0.000 0.425 50 A N 3.876 126.703 122.820 0.013 0.000 2.515 50 A HA 0.867 5.187 4.320 0.000 0.000 0.298 50 A C -1.513 176.090 177.584 0.032 0.000 1.059 50 A CA -0.632 51.424 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 0.854 nan 8.150 nan 0.000 0.404 51 L N 1.804 123.053 121.223 0.043 0.000 2.255 51 L HA 0.412 4.752 4.340 0.000 0.000 0.289 51 L C 0.054 176.977 176.870 0.089 0.000 1.046 51 L CA 0.088 54.961 54.840 0.054 0.000 0.816 51 L CB 0.230 42.320 42.059 0.052 0.000 1.197 51 L HN 0.639 nan 8.230 nan 0.000 0.427 52 K N 4.878 125.348 120.400 0.117 0.000 2.270 52 K HA 0.357 4.677 4.320 0.000 0.000 0.276 52 K C -0.310 176.484 176.600 0.324 0.000 1.023 52 K CA -0.455 55.953 56.287 0.202 0.000 0.955 52 K CB 1.149 33.782 32.500 0.223 0.000 0.975 52 K HN 0.550 nan 8.250 nan 0.000 0.471 53 R N 1.887 122.508 120.500 0.202 0.000 2.732 53 R HA 0.219 4.559 4.340 0.000 0.000 0.278 53 R C -0.816 175.369 176.300 -0.190 0.000 0.976 53 R CA -0.681 55.454 56.100 0.059 0.000 0.963 53 R CB 0.921 31.237 30.300 0.025 0.000 1.150 53 R HN 0.840 nan 8.270 nan 0.000 0.478 54 N N 1.739 120.172 118.700 -0.444 0.000 2.469 54 N HA 0.349 5.089 4.740 0.000 0.000 0.286 54 N C -0.547 174.792 175.510 -0.286 0.000 1.275 54 N CA -0.547 52.155 53.050 -0.580 0.000 0.790 54 N CB 1.651 39.398 38.487 -1.234 0.000 1.446 54 N HN 0.509 nan 8.380 nan 0.000 0.501 55 A N 0.139 122.832 122.820 -0.210 0.000 1.862 55 A HA 0.201 4.521 4.320 0.000 0.000 0.211 55 A C 0.074 177.597 177.584 -0.101 0.000 1.220 55 A CA 1.226 53.191 52.037 -0.119 0.000 0.616 55 A CB -0.566 18.386 19.000 -0.081 0.000 0.878 55 A HN 0.740 nan 8.150 nan 0.000 0.453 56 D N -2.667 117.673 120.400 -0.099 0.000 2.668 56 D HA 0.519 5.159 4.640 0.000 0.000 0.249 56 D C 0.044 176.300 176.300 -0.072 0.000 1.150 56 D CA -0.361 53.601 54.000 -0.064 0.000 1.090 56 D CB 0.604 41.381 40.800 -0.039 0.000 1.244 56 D HN 0.038 nan 8.370 nan 0.000 0.636 57 E N -0.728 119.454 120.200 -0.029 0.000 2.538 57 E HA 0.251 4.601 4.350 0.000 0.000 0.207 57 E C 0.495 177.103 176.600 0.014 0.000 1.002 57 E CA 0.170 56.571 56.400 0.001 0.000 0.952 57 E CB 0.362 30.075 29.700 0.022 0.000 1.031 57 E HN 0.138 nan 8.360 nan 0.000 0.476 58 L N -0.413 120.808 121.223 -0.004 0.000 2.590 58 L HA 0.241 4.581 4.340 0.000 0.000 0.227 58 L C 1.008 177.879 176.870 0.001 0.000 1.099 58 L CA 0.150 54.993 54.840 0.005 0.000 0.872 58 L CB 0.101 42.161 42.059 0.001 0.000 1.088 58 L HN -0.009 nan 8.230 nan 0.000 0.479 59 S N -1.299 114.386 115.700 -0.024 0.000 2.713 59 S HA 0.619 5.089 4.470 0.000 0.000 0.277 59 S C 0.464 175.051 174.600 -0.022 0.000 1.168 59 S CA -0.091 58.088 58.200 -0.035 0.000 0.994 59 S CB 1.309 64.464 63.200 -0.075 0.000 1.054 59 S HN 0.217 nan 8.310 nan 0.000 0.555 64 Q N 4.125 123.987 119.800 0.103 0.000 2.311 64 Q HA 0.232 4.572 4.340 0.000 0.000 0.272 64 Q C -0.284 175.774 176.000 0.096 0.000 1.012 64 Q CA -0.433 55.416 55.803 0.076 0.000 0.891 64 Q CB 0.649 29.412 28.738 0.042 0.000 1.201 64 Q HN 0.539 nan 8.270 nan 0.000 0.391 65 K N 3.278 123.725 120.400 0.078 0.000 2.401 65 K HA 0.088 4.408 4.320 0.000 0.000 0.278 65 K C -0.279 176.360 176.600 0.066 0.000 1.018 65 K CA -0.242 56.088 56.287 0.072 0.000 0.981 65 K CB 0.924 33.460 32.500 0.060 0.000 0.933 65 K HN 0.470 nan 8.250 nan 0.000 0.477 66 K N 2.529 122.969 120.400 0.067 0.000 2.402 66 K HA 0.258 4.578 4.320 0.000 0.000 0.203 66 K C 0.095 176.735 176.600 0.066 0.000 1.077 66 K CA 0.028 56.353 56.287 0.064 0.000 1.051 66 K CB 0.479 33.018 32.500 0.065 0.000 0.907 66 K HN 0.625 nan 8.250 nan 0.000 0.554 67 I N 1.978 122.591 120.570 0.071 0.000 2.433 67 I HA 0.396 4.566 4.170 0.000 0.000 0.292 67 I C -0.553 175.626 176.117 0.103 0.000 1.001 67 I CA -0.862 60.498 61.300 0.101 0.000 1.119 67 I CB 1.715 39.781 38.000 0.109 0.000 1.289 67 I HN -0.208 nan 8.210 nan 0.000 0.438 68 I N 5.748 126.369 120.570 0.085 0.000 2.498 68 I HA 0.339 4.509 4.170 0.000 0.000 0.290 68 I C -0.259 175.791 176.117 -0.112 0.000 1.032 68 I CA -0.792 60.517 61.300 0.014 0.000 1.073 68 I CB 2.201 40.184 38.000 -0.028 0.000 1.251 68 I HN 0.484 nan 8.210 nan 0.000 0.426 69 K N 4.486 124.796 120.400 -0.150 0.000 2.234 69 K HA 0.341 4.661 4.320 0.000 0.000 0.282 69 K C -0.076 176.298 176.600 -0.377 0.000 1.039 69 K CA -0.420 55.581 56.287 -0.477 0.000 0.928 69 K CB 1.243 33.642 32.500 -0.170 0.000 1.039 69 K HN 0.814 nan 8.250 nan 0.000 0.470 70 C N 2.869 121.871 119.300 -0.497 0.000 3.019 70 C HA 0.291 4.751 4.460 0.000 0.000 0.295 70 C C 0.252 175.077 174.990 -0.274 0.000 1.256 70 C CA -0.213 58.611 59.018 -0.323 0.000 1.706 70 C CB -0.510 27.039 27.740 -0.319 0.000 2.153 70 C HN 0.906 nan 8.230 nan 0.000 0.618 71 D N -1.319 118.885 120.400 -0.326 0.000 2.804 71 D HA 0.068 4.708 4.640 0.000 0.000 0.309 71 D C -0.078 176.139 176.300 -0.138 0.000 1.311 71 D CA -0.308 53.578 54.000 -0.190 0.000 0.765 71 D CB 0.488 41.173 40.800 -0.191 0.000 1.293 71 D HN -0.226 nan 8.370 nan 0.000 0.434 72 E N -0.548 119.674 120.200 0.037 0.000 2.338 72 E HA -0.114 4.236 4.350 0.000 0.000 0.197 72 E C 0.802 177.517 176.600 0.192 0.000 1.007 72 E CA 1.086 57.557 56.400 0.118 0.000 0.849 72 E CB -0.314 29.469 29.700 0.137 0.000 0.774 72 E HN 0.562 nan 8.360 nan 0.000 0.506 73 H N -2.758 116.349 119.070 0.061 0.000 2.785 73 H HA 0.534 5.090 4.556 0.000 0.000 0.268 73 H C 0.346 175.730 175.328 0.094 0.000 1.153 73 H CA -0.370 55.748 56.048 0.116 0.000 1.111 73 H CB 0.412 30.238 29.762 0.105 0.000 1.633 73 H HN -0.119 nan 8.280 nan 0.000 0.576 74 M N 0.809 120.137 119.600 -0.453 0.000 2.465 74 M HA 0.578 5.058 4.480 0.000 0.000 0.284 74 M C -1.637 174.189 176.300 -0.790 0.000 1.212 74 M CA -0.436 54.579 55.300 -0.474 0.000 0.910 74 M CB 2.434 34.671 32.600 -0.606 0.000 1.725 74 M HN 0.462 nan 8.290 nan 0.000 0.477 75 G N 3.018 111.410 108.800 -0.681 0.000 2.550 75 G HA2 0.723 4.683 3.960 0.000 0.000 0.293 75 G HA3 0.723 4.683 3.960 0.000 0.000 0.293 75 G C -2.269 172.516 174.900 -0.192 0.000 1.402 75 G CA -0.779 43.761 45.100 -0.934 0.000 0.784 75 G HN 1.042 nan 8.290 nan 0.000 0.482 76 L N -1.788 119.393 121.223 -0.070 0.000 2.600 76 L HA 0.970 5.310 4.340 0.000 0.000 0.257 76 L C -0.602 176.319 176.870 0.085 0.000 1.048 76 L CA -0.893 53.967 54.840 0.034 0.000 0.869 76 L CB 1.802 43.839 42.059 -0.037 0.000 1.482 76 L HN 0.983 nan 8.230 nan 0.000 0.408 77 S N 1.248 116.997 115.700 0.082 0.000 2.566 77 S HA 0.849 5.319 4.470 0.000 0.000 0.298 77 S C -0.662 173.979 174.600 0.068 0.000 1.083 77 S CA -0.703 57.545 58.200 0.079 0.000 0.978 77 S CB 1.951 65.199 63.200 0.080 0.000 1.073 77 S HN 0.936 nan 8.310 nan 0.000 0.491 78 L N -0.636 120.626 121.223 0.065 0.000 2.323 78 L HA 1.080 5.420 4.340 0.000 0.000 0.265 78 L C -0.664 176.249 176.870 0.071 0.000 1.012 78 L CA -1.202 53.680 54.840 0.070 0.000 0.820 78 L CB 1.775 43.870 42.059 0.061 0.000 1.334 78 L HN 0.987 nan 8.230 nan 0.000 0.427 79 A N 0.869 123.736 122.820 0.078 0.000 2.442 79 A HA 0.911 5.231 4.320 0.000 0.000 0.284 79 A C -0.001 177.628 177.584 0.075 0.000 1.058 79 A CA 0.262 52.340 52.037 0.070 0.000 0.738 79 A CB 0.599 19.639 19.000 0.066 0.000 1.242 79 A HN 1.902 nan 8.150 nan 0.000 0.421 80 G N 0.386 109.226 108.800 0.067 0.000 2.255 80 G HA2 0.162 4.122 3.960 0.000 0.000 0.216 80 G HA3 0.162 4.122 3.960 0.000 0.000 0.216 80 G C -0.771 174.169 174.900 0.067 0.000 1.307 80 G CA -0.577 44.565 45.100 0.070 0.000 1.162 80 G HN 1.153 nan 8.290 nan 0.000 0.494 81 L N 1.955 123.224 121.223 0.077 0.000 2.678 81 L HA 0.356 4.696 4.340 0.000 0.000 0.276 81 L C 2.250 179.162 176.870 0.070 0.000 1.142 81 L CA 0.324 55.206 54.840 0.069 0.000 0.961 81 L CB 0.432 42.537 42.059 0.077 0.000 1.291 81 L HN 0.956 nan 8.230 nan 0.000 0.476 82 A N 6.140 128.992 122.820 0.054 0.000 1.884 82 A HA -0.173 4.147 4.320 0.000 0.000 0.219 82 A C -0.182 177.433 177.584 0.051 0.000 1.197 82 A CA 1.778 53.845 52.037 0.049 0.000 0.637 82 A CB -1.453 17.571 19.000 0.039 0.000 0.827 82 A HN 0.617 nan 8.150 nan 0.000 0.450 83 P HA -0.159 nan 4.420 nan 0.000 0.215 83 P C 0.560 177.905 177.300 0.076 0.000 1.157 83 P CA 1.660 64.790 63.100 0.051 0.000 0.874 83 P CB -0.167 31.558 31.700 0.041 0.000 0.790 84 D N -0.960 119.505 120.400 0.108 0.000 2.149 84 D HA -0.131 4.509 4.640 0.000 0.000 0.198 84 D C 1.996 178.366 176.300 0.117 0.000 0.990 84 D CA 1.530 55.643 54.000 0.187 0.000 0.839 84 D CB -0.908 40.059 40.800 0.280 0.000 0.948 84 D HN 0.069 nan 8.370 nan 0.000 0.460 85 A N 0.683 123.548 122.820 0.074 0.000 1.940 85 A HA -0.216 4.104 4.320 0.000 0.000 0.219 85 A C 2.171 179.756 177.584 0.002 0.000 1.176 85 A CA 1.723 53.775 52.037 0.024 0.000 0.631 85 A CB -0.500 18.521 19.000 0.035 0.000 0.814 85 A HN 0.167 nan 8.150 nan 0.000 0.446 86 R N -0.538 119.977 120.500 0.025 0.000 2.066 86 R HA -0.067 4.273 4.340 0.000 0.000 0.232 86 R C 1.919 178.231 176.300 0.020 0.000 1.131 86 R CA 1.665 57.776 56.100 0.017 0.000 0.955 86 R CB -0.420 29.896 30.300 0.027 0.000 0.851 86 R HN 0.264 nan 8.270 nan 0.000 0.432 87 V N 1.411 121.354 119.914 0.048 0.000 2.295 87 V HA -0.262 3.858 4.120 0.000 0.000 0.246 87 V C 2.374 178.481 176.094 0.022 0.000 1.049 87 V CA 1.808 64.149 62.300 0.069 0.000 1.024 87 V CB -0.376 31.541 31.823 0.158 0.000 0.648 87 V HN 0.349 nan 8.190 nan 0.000 0.447 88 L N 0.568 121.750 121.223 -0.068 0.000 2.027 88 L HA -0.133 4.207 4.340 0.000 0.000 0.206 88 L C 2.746 179.558 176.870 -0.096 0.000 1.074 88 L CA 1.883 56.610 54.840 -0.189 0.000 0.745 88 L CB -0.815 41.001 42.059 -0.406 0.000 0.898 88 L HN 0.558 nan 8.230 nan 0.000 0.433 89 S N -0.848 114.796 115.700 -0.093 0.000 2.402 89 S HA -0.195 4.275 4.470 0.000 0.000 0.229 89 S C 1.776 176.334 174.600 -0.071 0.000 1.021 89 S CA 1.211 59.353 58.200 -0.097 0.000 0.974 89 S CB -0.534 62.614 63.200 -0.087 0.000 0.800 89 S HN 0.424 nan 8.310 nan 0.000 0.484 90 N N 0.208 118.892 118.700 -0.027 0.000 2.270 90 N HA -0.093 4.647 4.740 0.000 0.000 0.181 90 N C 1.566 177.074 175.510 -0.003 0.000 1.016 90 N CA 1.230 54.271 53.050 -0.014 0.000 0.870 90 N CB -0.251 38.244 38.487 0.012 0.000 0.979 90 N HN 0.687 nan 8.380 nan 0.000 0.431 91 Y N 0.873 121.118 120.300 -0.093 0.000 2.263 91 Y HA -0.093 4.457 4.550 0.000 0.000 0.292 91 Y C 2.138 177.976 175.900 -0.103 0.000 1.130 91 Y CA 0.754 58.798 58.100 -0.092 0.000 1.179 91 Y CB -0.244 38.146 38.460 -0.116 0.000 0.998 91 Y HN -0.040 nan 8.280 nan 0.000 0.532 92 L N 0.976 122.089 121.223 -0.182 0.000 2.141 92 L HA -0.067 4.273 4.340 0.000 0.000 0.209 92 L C 2.262 178.988 176.870 -0.241 0.000 1.094 92 L CA 1.475 56.161 54.840 -0.256 0.000 0.763 92 L CB -0.713 41.245 42.059 -0.168 0.000 0.908 92 L HN 0.143 nan 8.230 nan 0.000 0.437 93 R N -1.093 119.298 120.500 -0.182 0.000 2.075 93 R HA -0.152 4.188 4.340 0.000 0.000 0.232 93 R C 2.197 178.419 176.300 -0.129 0.000 1.126 93 R CA 1.689 57.704 56.100 -0.142 0.000 0.963 93 R CB -0.280 29.957 30.300 -0.104 0.000 0.858 93 R HN 0.527 nan 8.270 nan 0.000 0.435 94 Q N 0.012 119.715 119.800 -0.161 0.000 2.084 94 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 94 Q C 2.177 178.097 176.000 -0.133 0.000 0.978 94 Q CA 1.097 56.821 55.803 -0.131 0.000 0.844 94 Q CB 0.001 28.647 28.738 -0.153 0.000 0.898 94 Q HN 0.270 nan 8.270 nan 0.000 0.426 95 Q N 0.026 119.653 119.800 -0.290 0.000 2.084 95 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 95 Q C 2.260 178.240 176.000 -0.034 0.000 0.978 95 Q CA 1.098 56.775 55.803 -0.209 0.000 0.844 95 Q CB -0.658 27.860 28.738 -0.367 0.000 0.898 95 Q HN 0.442 nan 8.270 nan 0.000 0.426 96 C N 0.836 120.101 119.300 -0.060 0.000 2.432 96 C HA -0.097 4.363 4.460 0.000 0.000 0.277 96 C C 2.557 177.578 174.990 0.051 0.000 1.249 96 C CA 0.599 59.627 59.018 0.016 0.000 1.725 96 C CB -1.282 26.448 27.740 -0.018 0.000 2.028 96 C HN 0.612 nan 8.230 nan 0.000 0.477 97 N N -0.951 117.764 118.700 0.025 0.000 2.084 97 N HA -0.208 4.532 4.740 0.000 0.000 0.190 97 N C 1.773 177.324 175.510 0.068 0.000 1.030 97 N CA 1.468 54.539 53.050 0.035 0.000 0.849 97 N CB -0.256 38.242 38.487 0.018 0.000 1.012 97 N HN 0.660 nan 8.380 nan 0.000 0.423 98 Y N 1.352 121.641 120.300 -0.018 0.000 2.128 98 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 98 Y C 2.857 178.807 175.900 0.082 0.000 1.154 98 Y CA 1.782 59.891 58.100 0.015 0.000 1.149 98 Y CB -0.719 37.743 38.460 0.005 0.000 0.976 98 Y HN -0.034 nan 8.280 nan 0.000 0.505 99 S N -1.048 114.772 115.700 0.199 0.000 2.383 99 S HA -0.203 4.267 4.470 0.000 0.000 0.229 99 S C 2.198 176.854 174.600 0.093 0.000 1.030 99 S CA 1.707 60.014 58.200 0.179 0.000 1.002 99 S CB -0.559 62.719 63.200 0.130 0.000 0.829 99 S HN 0.585 nan 8.310 nan 0.000 0.467 100 S N 1.249 116.968 115.700 0.032 0.000 2.345 100 S HA 0.116 4.586 4.470 0.000 0.000 0.219 100 S C 1.802 176.370 174.600 -0.053 0.000 1.031 100 S CA 1.185 59.386 58.200 0.001 0.000 0.984 100 S CB -0.446 62.758 63.200 0.006 0.000 0.874 100 S HN 0.454 nan 8.310 nan 0.000 0.451 101 L N 1.044 122.205 121.223 -0.102 0.000 2.017 101 L HA -0.074 4.266 4.340 0.000 0.000 0.208 101 L C 2.314 179.031 176.870 -0.255 0.000 1.073 101 L CA 1.010 55.758 54.840 -0.154 0.000 0.745 101 L CB -0.669 41.301 42.059 -0.147 0.000 0.894 101 L HN 0.196 nan 8.230 nan 0.000 0.432 102 V N -1.507 118.151 119.914 -0.426 0.000 2.488 102 V HA -0.156 3.964 4.120 0.000 0.000 0.246 102 V C 1.570 177.236 176.094 -0.714 0.000 1.046 102 V CA 1.580 63.487 62.300 -0.655 0.000 1.053 102 V CB -0.295 30.900 31.823 -1.046 0.000 0.679 102 V HN 0.279 nan 8.190 nan 0.000 0.458 103 F N -0.871 118.967 119.950 -0.186 0.000 2.706 103 F HA 0.351 4.878 4.527 0.000 0.000 0.313 103 F C 1.127 176.879 175.800 -0.081 0.000 1.096 103 F CA -0.000 57.936 58.000 -0.107 0.000 1.219 103 F CB -0.405 38.548 39.000 -0.078 0.000 1.051 103 F HN 0.147 nan 8.300 nan 0.000 0.568 104 N N 1.876 120.602 118.700 0.043 0.000 2.725 104 N HA -0.265 4.475 4.740 0.000 0.000 0.251 104 N C -0.058 175.474 175.510 0.037 0.000 1.031 104 N CA 0.089 53.149 53.050 0.016 0.000 0.720 104 N CB -0.338 38.148 38.487 -0.001 0.000 0.930 104 N HN 0.386 nan 8.380 nan 0.000 0.543 105 R N 1.193 121.724 120.500 0.053 0.000 2.538 105 R HA 0.264 4.604 4.340 0.000 0.000 0.292 105 R C -0.951 175.334 176.300 -0.025 0.000 1.008 105 R CA -0.756 55.353 56.100 0.015 0.000 0.896 105 R CB 0.966 31.286 30.300 0.034 0.000 1.187 105 R HN 0.076 nan 8.270 nan 0.000 0.440 106 K N 3.518 123.857 120.400 -0.101 0.000 2.368 106 K HA 0.065 4.385 4.320 0.000 0.000 0.282 106 K C -0.129 176.403 176.600 -0.113 0.000 1.035 106 K CA -0.440 55.721 56.287 -0.210 0.000 0.973 106 K CB 0.646 32.836 32.500 -0.517 0.000 0.957 106 K HN 0.311 nan 8.250 nan 0.000 0.474 107 L N 3.145 124.390 121.223 0.037 0.000 2.462 107 L HA 0.069 4.409 4.340 0.000 0.000 0.272 107 L C -0.224 176.708 176.870 0.103 0.000 1.166 107 L CA 0.542 55.426 54.840 0.072 0.000 0.880 107 L CB 0.260 42.374 42.059 0.090 0.000 1.142 107 L HN 0.742 nan 8.230 nan 0.000 0.473 108 A N 4.740 127.561 122.820 0.001 0.000 2.388 108 A HA 0.349 4.669 4.320 0.000 0.000 0.257 108 A C 1.257 178.793 177.584 -0.080 0.000 1.095 108 A CA -0.154 51.855 52.037 -0.046 0.000 0.791 108 A CB 0.487 19.432 19.000 -0.092 0.000 1.029 108 A HN 0.791 nan 8.150 nan 0.000 0.489 109 V N 1.990 121.815 119.914 -0.148 0.000 2.332 109 V HA -0.275 3.845 4.120 0.000 0.000 0.248 109 V C 2.474 178.422 176.094 -0.244 0.000 1.055 109 V CA 2.604 64.793 62.300 -0.186 0.000 1.038 109 V CB -0.996 30.694 31.823 -0.222 0.000 0.651 109 V HN 1.118 nan 8.190 nan 0.000 0.450 110 E N 0.343 120.346 120.200 -0.328 0.000 2.110 110 E HA -0.294 4.056 4.350 0.000 0.000 0.193 110 E C 2.288 178.691 176.600 -0.329 0.000 0.988 110 E CA 1.548 57.750 56.400 -0.330 0.000 0.804 110 E CB -0.103 29.445 29.700 -0.252 0.000 0.745 110 E HN 0.488 nan 8.360 nan 0.000 0.458 111 R N 0.424 120.853 120.500 -0.118 0.000 2.066 111 R HA -0.034 4.306 4.340 0.000 0.000 0.232 111 R C 2.183 178.474 176.300 -0.015 0.000 1.131 111 R CA 1.649 57.768 56.100 0.032 0.000 0.955 111 R CB -0.683 29.627 30.300 0.016 0.000 0.851 111 R HN 0.230 nan 8.270 nan 0.000 0.432 112 A N -0.054 122.725 122.820 -0.068 0.000 1.917 112 A HA -0.104 4.216 4.320 0.000 0.000 0.219 112 A C 2.404 179.946 177.584 -0.070 0.000 1.182 112 A CA 1.885 53.882 52.037 -0.066 0.000 0.633 112 A CB -1.594 17.350 19.000 -0.095 0.000 0.819 112 A HN 0.573 nan 8.150 nan 0.000 0.448 113 G N -1.183 107.530 108.800 -0.144 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 1.480 176.332 174.900 -0.080 0.000 1.154 113 G CA 1.210 46.224 45.100 -0.142 0.000 0.767 113 G HN 0.678 nan 8.290 nan 0.000 0.552 114 H N 0.458 119.534 119.070 0.010 0.000 2.353 114 H HA 0.032 4.588 4.556 0.000 0.000 0.300 114 H C 2.788 178.137 175.328 0.035 0.000 1.090 114 H CA 1.091 57.150 56.048 0.018 0.000 1.327 114 H CB -0.485 29.276 29.762 -0.001 0.000 1.383 114 H HN 0.284 nan 8.280 nan 0.000 0.508 115 L N 0.175 121.496 121.223 0.163 0.000 2.017 115 L HA -0.184 4.156 4.340 0.000 0.000 0.208 115 L C 2.776 179.726 176.870 0.135 0.000 1.073 115 L CA 0.860 55.799 54.840 0.165 0.000 0.745 115 L CB -0.576 41.590 42.059 0.178 0.000 0.894 115 L HN 0.142 nan 8.230 nan 0.000 0.432 116 L N -0.748 120.518 121.223 0.072 0.000 1.989 116 L HA -0.319 4.021 4.340 0.000 0.000 0.211 116 L C 2.992 179.907 176.870 0.075 0.000 1.071 116 L CA 1.563 56.358 54.840 -0.075 0.000 0.749 116 L CB -0.676 41.231 42.059 -0.252 0.000 0.890 116 L HN 0.548 nan 8.230 nan 0.000 0.431 117 C N 0.713 120.121 119.300 0.181 0.000 2.388 117 C HA -0.242 4.218 4.460 0.000 0.000 0.277 117 C C 2.472 177.539 174.990 0.129 0.000 1.210 117 C CA 1.617 60.760 59.018 0.207 0.000 1.743 117 C CB -0.837 26.999 27.740 0.161 0.000 2.047 117 C HN 0.554 nan 8.230 nan 0.000 0.458 118 D N 0.115 120.569 120.400 0.090 0.000 2.182 118 D HA -0.143 4.497 4.640 0.000 0.000 0.201 118 D C 2.203 178.511 176.300 0.013 0.000 0.986 118 D CA 1.343 55.373 54.000 0.050 0.000 0.847 118 D CB -0.516 40.311 40.800 0.045 0.000 0.942 118 D HN 0.694 nan 8.370 nan 0.000 0.467 119 K N 0.550 120.922 120.400 -0.047 0.000 2.031 119 K HA -0.017 4.303 4.320 0.000 0.000 0.205 119 K C 2.048 178.656 176.600 0.013 0.000 1.049 119 K CA 1.024 57.226 56.287 -0.141 0.000 0.939 119 K CB 0.013 32.228 32.500 -0.476 0.000 0.717 119 K HN -0.001 nan 8.250 nan 0.000 0.438 120 A N 1.316 124.181 122.820 0.075 0.000 1.933 120 A HA -0.213 4.107 4.320 0.000 0.000 0.218 120 A C 2.118 179.814 177.584 0.186 0.000 1.175 120 A CA 1.437 53.627 52.037 0.254 0.000 0.628 120 A CB -0.636 18.593 19.000 0.381 0.000 0.814 120 A HN 0.437 nan 8.150 nan 0.000 0.444 121 Q N 0.263 120.126 119.800 0.105 0.000 2.170 121 Q HA -0.187 4.153 4.340 0.000 0.000 0.203 121 Q C 1.775 177.799 176.000 0.040 0.000 0.976 121 Q CA 1.850 57.687 55.803 0.057 0.000 0.858 121 Q CB -0.197 28.566 28.738 0.041 0.000 0.907 121 Q HN 0.741 nan 8.270 nan 0.000 0.433 122 K N 0.101 120.527 120.400 0.044 0.000 2.147 122 K HA -0.085 4.235 4.320 0.000 0.000 0.205 122 K C 1.094 177.701 176.600 0.012 0.000 1.049 122 K CA 1.237 57.538 56.287 0.022 0.000 0.936 122 K CB -0.091 32.417 32.500 0.014 0.000 0.722 122 K HN 0.342 nan 8.250 nan 0.000 0.446 123 N N 0.555 119.272 118.700 0.029 0.000 2.346 123 N HA -0.023 4.717 4.740 0.000 0.000 0.225 123 N C 0.212 175.703 175.510 -0.032 0.000 1.144 123 N CA 0.360 53.395 53.050 -0.025 0.000 0.837 123 N CB 0.528 38.963 38.487 -0.087 0.000 1.069 123 N HN 0.182 nan 8.380 nan 0.000 0.487 124 T N -3.960 110.579 114.554 -0.025 0.000 3.192 124 T HA 0.100 4.450 4.350 0.000 0.000 0.295 124 T C 0.778 175.429 174.700 -0.082 0.000 0.947 124 T CA -0.345 61.720 62.100 -0.057 0.000 0.916 124 T CB 0.450 69.286 68.868 -0.053 0.000 1.169 124 T HN 0.040 nan 8.240 nan 0.000 0.540 125 Q N 0.342 120.112 119.800 -0.051 0.000 2.089 125 Q HA 0.395 4.735 4.340 0.000 0.000 0.227 125 Q C -0.698 175.292 176.000 -0.017 0.000 0.774 125 Q CA -0.096 55.677 55.803 -0.051 0.000 0.960 125 Q CB 1.191 29.913 28.738 -0.027 0.000 1.179 125 Q HN 0.406 nan 8.270 nan 0.000 0.460 126 S N 0.436 116.135 115.700 -0.001 0.000 2.482 126 S HA 0.313 4.783 4.470 0.000 0.000 0.303 126 S C -1.140 173.505 174.600 0.074 0.000 1.091 126 S CA -0.587 57.633 58.200 0.034 0.000 1.057 126 S CB 0.956 64.166 63.200 0.017 0.000 1.031 126 S HN 0.269 nan 8.310 nan 0.000 0.485 127 Y N 2.242 122.518 120.300 -0.040 0.000 2.578 127 Y HA 0.373 4.923 4.550 0.000 0.000 0.339 127 Y C 1.389 177.267 175.900 -0.038 0.000 1.231 127 Y CA 1.562 59.639 58.100 -0.038 0.000 1.461 127 Y CB -0.071 38.372 38.460 -0.028 0.000 1.323 127 Y HN 0.967 nan 8.280 nan 0.000 0.590 128 G N 2.608 111.077 108.800 -0.552 0.000 2.527 128 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 128 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 128 G C 0.683 175.433 174.900 -0.250 0.000 1.177 128 G CA 0.110 44.915 45.100 -0.492 0.000 0.695 128 G HN 1.294 nan 8.290 nan 0.000 0.517 129 G N 0.444 109.147 108.800 -0.161 0.000 2.651 129 G HA2 0.638 4.598 3.960 0.000 0.000 0.260 129 G HA3 0.638 4.598 3.960 0.000 0.000 0.260 129 G C 0.146 174.966 174.900 -0.133 0.000 1.216 129 G CA 0.447 45.463 45.100 -0.141 0.000 0.913 129 G HN 1.314 nan 8.290 nan 0.000 0.535 130 R N -0.403 120.002 120.500 -0.159 0.000 2.771 130 R HA 0.585 4.925 4.340 0.000 0.000 0.274 130 R C -3.145 173.047 176.300 -0.179 0.000 0.987 130 R CA -1.704 54.315 56.100 -0.136 0.000 0.908 130 R CB 1.528 31.756 30.300 -0.120 0.000 1.213 130 R HN 0.245 nan 8.270 nan 0.000 0.468 131 P HA 0.063 nan 4.420 nan 0.000 0.272 131 P C -1.143 176.106 177.300 -0.084 0.000 1.240 131 P CA -0.225 62.840 63.100 -0.058 0.000 0.791 131 P CB 0.234 31.934 31.700 -0.001 0.000 0.978 132 Y N -0.366 119.963 120.300 0.047 0.000 2.346 132 Y HA 0.383 4.933 4.550 -0.000 0.000 0.330 132 Y C 1.788 177.731 175.900 0.071 0.000 1.178 132 Y CA 0.526 58.671 58.100 0.074 0.000 1.331 132 Y CB 0.255 38.802 38.460 0.144 0.000 1.253 132 Y HN 0.394 nan 8.280 nan 0.000 0.529 133 G N 2.100 111.020 108.800 0.199 0.000 4.420 133 G HA2 0.431 4.391 3.960 0.000 0.000 0.299 133 G HA3 0.431 4.391 3.960 0.000 0.000 0.299 133 G C -1.322 173.666 174.900 0.148 0.000 1.343 133 G CA -0.113 45.069 45.100 0.138 0.000 1.272 133 G HN 0.481 nan 8.290 nan 0.000 0.610 134 V N -0.297 119.734 119.914 0.196 0.000 3.048 134 V HA 0.868 4.988 4.120 0.000 0.000 0.303 134 V C -0.057 176.162 176.094 0.208 0.000 1.214 134 V CA -0.279 62.128 62.300 0.179 0.000 0.984 134 V CB 2.249 34.179 31.823 0.178 0.000 1.054 134 V HN 0.439 nan 8.190 nan 0.000 0.430 135 G N 4.504 113.400 108.800 0.160 0.000 2.417 135 G HA2 0.751 4.711 3.960 0.000 0.000 0.334 135 G HA3 0.751 4.711 3.960 0.000 0.000 0.334 135 G C -1.523 173.504 174.900 0.212 0.000 1.150 135 G CA -0.665 44.533 45.100 0.163 0.000 0.923 135 G HN 0.791 nan 8.290 nan 0.000 0.485 136 L N 0.940 122.332 121.223 0.282 0.000 2.431 136 L HA 0.486 4.826 4.340 0.000 0.000 0.266 136 L C -0.670 176.291 176.870 0.152 0.000 0.978 136 L CA -0.744 54.211 54.840 0.192 0.000 0.822 136 L CB 2.473 44.614 42.059 0.137 0.000 1.310 136 L HN 0.206 nan 8.230 nan 0.000 0.409 137 L N 4.344 125.627 121.223 0.099 0.000 2.298 137 L HA 0.570 4.910 4.340 0.000 0.000 0.284 137 L C -0.745 176.170 176.870 0.074 0.000 1.013 137 L CA -0.419 54.474 54.840 0.088 0.000 0.824 137 L CB 1.856 43.965 42.059 0.084 0.000 1.221 137 L HN 0.489 nan 8.230 nan 0.000 0.418 138 I N 5.244 125.851 120.570 0.062 0.000 2.378 138 I HA 0.444 4.614 4.170 0.000 0.000 0.291 138 I C -0.045 176.116 176.117 0.073 0.000 0.992 138 I CA -0.457 60.866 61.300 0.039 0.000 1.154 138 I CB 1.688 39.682 38.000 -0.010 0.000 1.315 138 I HN 0.473 nan 8.210 nan 0.000 0.448 139 I N 2.513 123.150 120.570 0.112 0.000 2.646 139 I HA 1.051 5.221 4.170 0.000 0.000 0.299 139 I C -0.190 176.030 176.117 0.172 0.000 1.036 139 I CA -0.451 60.945 61.300 0.160 0.000 1.074 139 I CB 2.215 40.330 38.000 0.192 0.000 1.258 139 I HN 0.623 nan 8.210 nan 0.000 0.430 140 G N 3.121 112.043 108.800 0.203 0.000 2.601 140 G HA2 0.463 4.423 3.960 0.000 0.000 0.291 140 G HA3 0.463 4.423 3.960 0.000 0.000 0.291 140 G C -2.674 172.420 174.900 0.323 0.000 1.456 140 G CA -0.586 44.646 45.100 0.220 0.000 0.804 140 G HN 0.667 nan 8.290 nan 0.000 0.499 141 Y N 1.938 122.367 120.300 0.215 0.000 2.326 141 Y HA 0.543 5.093 4.550 -0.000 0.000 0.331 141 Y C -0.491 175.532 175.900 0.205 0.000 0.962 141 Y CA -0.664 57.537 58.100 0.168 0.000 1.167 141 Y CB 1.478 39.981 38.460 0.071 0.000 1.148 141 Y HN 0.851 nan 8.280 nan 0.000 0.463 142 D N 2.248 122.548 120.400 -0.165 0.000 2.758 142 D HA 0.264 4.904 4.640 0.000 0.000 0.262 142 D C 0.373 176.537 176.300 -0.228 0.000 1.113 142 D CA -0.660 53.277 54.000 -0.105 0.000 1.114 142 D CB 0.740 41.541 40.800 0.002 0.000 1.363 142 D HN 0.319 nan 8.370 nan 0.000 0.617 143 K N -0.873 119.454 120.400 -0.121 0.000 2.442 143 K HA -0.054 4.266 4.320 0.000 0.000 0.199 143 K C 0.975 177.519 176.600 -0.094 0.000 1.044 143 K CA 1.375 57.603 56.287 -0.098 0.000 0.941 143 K CB -0.202 32.261 32.500 -0.062 0.000 0.759 143 K HN 0.481 nan 8.250 nan 0.000 0.472 144 S N -1.081 114.583 115.700 -0.061 0.000 2.602 144 S HA 0.330 4.800 4.470 0.000 0.000 0.240 144 S C 0.609 175.115 174.600 -0.157 0.000 0.992 144 S CA -0.060 58.125 58.200 -0.026 0.000 0.971 144 S CB 0.784 64.033 63.200 0.081 0.000 0.855 144 S HN 0.415 nan 8.310 nan 0.000 0.481 145 G N 1.139 109.678 108.800 -0.435 0.000 2.451 145 G HA2 0.291 4.251 3.960 0.000 0.000 0.208 145 G HA3 0.291 4.251 3.960 0.000 0.000 0.208 145 G C -0.162 174.202 174.900 -0.893 0.000 1.248 145 G CA -0.469 44.200 45.100 -0.719 0.000 0.989 145 G HN 1.300 nan 8.290 nan 0.000 0.559 146 A N 0.206 122.772 122.820 -0.423 0.000 2.340 146 A HA 0.778 5.098 4.320 0.000 0.000 0.268 146 A C 0.010 177.283 177.584 -0.518 0.000 1.100 146 A CA 0.095 52.051 52.037 -0.135 0.000 0.803 146 A CB 0.429 19.515 19.000 0.145 0.000 1.043 146 A HN 1.118 nan 8.150 nan 0.000 0.488 147 H N 0.237 119.349 119.070 0.069 0.000 3.012 147 H HA 0.562 5.118 4.556 0.000 0.000 0.367 147 H C -1.777 173.576 175.328 0.043 0.000 1.211 147 H CA -0.586 55.476 56.048 0.024 0.000 1.139 147 H CB 1.753 31.507 29.762 -0.014 0.000 1.838 147 H HN 0.584 nan 8.280 nan 0.000 0.550 148 L N 2.613 123.924 121.223 0.146 0.000 2.438 148 L HA 0.465 4.805 4.340 0.000 0.000 0.270 148 L C -1.947 174.958 176.870 0.059 0.000 0.972 148 L CA -0.523 54.375 54.840 0.098 0.000 0.831 148 L CB 1.468 43.579 42.059 0.086 0.000 1.273 148 L HN 0.353 nan 8.230 nan 0.000 0.405 149 L N 3.666 124.919 121.223 0.051 0.000 2.341 149 L HA 0.628 4.968 4.340 0.000 0.000 0.267 149 L C -0.548 176.355 176.870 0.055 0.000 1.009 149 L CA -0.206 54.652 54.840 0.029 0.000 0.819 149 L CB 2.015 44.077 42.059 0.005 0.000 1.323 149 L HN 0.704 nan 8.230 nan 0.000 0.425 150 E N 2.026 122.258 120.200 0.055 0.000 2.185 150 E HA 0.269 4.619 4.350 0.000 0.000 0.261 150 E C -1.812 174.846 176.600 0.098 0.000 0.879 150 E CA -0.578 55.865 56.400 0.073 0.000 0.756 150 E CB 1.243 30.967 29.700 0.040 0.000 1.152 150 E HN 0.394 nan 8.360 nan 0.000 0.416 151 F N 4.116 124.057 119.950 -0.015 0.000 2.420 151 F HA 0.364 4.891 4.527 0.000 0.000 0.342 151 F C -0.686 175.108 175.800 -0.009 0.000 1.113 151 F CA -0.354 57.632 58.000 -0.023 0.000 1.059 151 F CB 1.055 40.031 39.000 -0.040 0.000 1.128 151 F HN 0.309 nan 8.300 nan 0.000 0.475 152 Q N 7.159 126.411 119.800 -0.913 0.000 2.365 152 Q HA 0.307 4.647 4.340 0.000 0.000 0.269 152 Q C -2.064 173.336 176.000 -1.000 0.000 1.061 152 Q CA -2.211 53.172 55.803 -0.701 0.000 0.816 152 Q CB 1.835 30.380 28.738 -0.322 0.000 1.325 152 Q HN 0.405 nan 8.270 nan 0.000 0.446 153 P HA -0.209 nan 4.420 nan 0.000 0.219 153 P C 1.077 178.288 177.300 -0.149 0.000 1.144 153 P CA 1.643 64.612 63.100 -0.219 0.000 0.806 153 P CB 0.330 32.022 31.700 -0.013 0.000 0.771 154 S N -2.533 113.049 115.700 -0.197 0.000 2.453 154 S HA 0.110 4.580 4.470 0.000 0.000 0.231 154 S C 1.813 176.349 174.600 -0.106 0.000 1.005 154 S CA 1.067 59.196 58.200 -0.118 0.000 0.949 154 S CB -0.958 62.176 63.200 -0.109 0.000 0.774 154 S HN 0.303 nan 8.310 nan 0.000 0.510 155 G N 1.138 109.820 108.800 -0.197 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 -0.259 174.587 174.900 -0.090 0.000 0.998 155 G CA -0.312 44.738 45.100 -0.083 0.000 0.651 155 G HN 0.445 nan 8.290 nan 0.000 0.489 156 N N 1.152 119.768 118.700 -0.140 0.000 2.434 156 N HA 0.363 5.103 4.740 0.000 0.000 0.268 156 N C -0.201 175.252 175.510 -0.094 0.000 1.256 156 N CA 0.671 53.667 53.050 -0.090 0.000 0.914 156 N CB 1.718 40.154 38.487 -0.086 0.000 1.088 156 N HN 0.241 nan 8.380 nan 0.000 0.478 157 V N 2.355 122.264 119.914 -0.008 0.000 2.540 157 V HA 0.451 4.571 4.120 0.000 0.000 0.302 157 V C 0.177 176.270 176.094 -0.001 0.000 1.035 157 V CA -0.556 61.762 62.300 0.030 0.000 0.873 157 V CB 2.079 33.955 31.823 0.089 0.000 0.992 157 V HN 0.566 nan 8.190 nan 0.000 0.428 158 T N 3.382 117.934 114.554 -0.004 0.000 2.893 158 T HA 0.419 4.769 4.350 0.000 0.000 0.293 158 T C -0.707 173.979 174.700 -0.024 0.000 1.027 158 T CA -0.551 61.539 62.100 -0.017 0.000 0.988 158 T CB 2.133 70.993 68.868 -0.013 0.000 1.043 158 T HN 0.779 nan 8.240 nan 0.000 0.461 159 E N 2.637 122.811 120.200 -0.044 0.000 2.200 159 E HA 0.599 4.949 4.350 0.000 0.000 0.283 159 E C -1.111 175.435 176.600 -0.091 0.000 1.015 159 E CA -0.481 55.886 56.400 -0.056 0.000 0.819 159 E CB 0.481 30.144 29.700 -0.062 0.000 1.081 159 E HN 0.437 nan 8.360 nan 0.000 0.397 160 L N 3.115 124.287 121.223 -0.086 0.000 2.341 160 L HA 0.332 4.672 4.340 0.000 0.000 0.254 160 L C -0.131 176.667 176.870 -0.120 0.000 1.040 160 L CA -0.968 53.806 54.840 -0.109 0.000 0.837 160 L CB 0.764 42.821 42.059 -0.002 0.000 1.425 160 L HN 0.599 nan 8.230 nan 0.000 0.414 161 Y N 0.184 120.505 120.300 0.035 0.000 2.365 161 Y HA 0.350 4.900 4.550 0.000 0.000 0.293 161 Y C 1.222 177.144 175.900 0.037 0.000 1.119 161 Y CA 0.596 58.715 58.100 0.032 0.000 1.203 161 Y CB 0.376 38.847 38.460 0.018 0.000 1.026 161 Y HN 0.614 nan 8.280 nan 0.000 0.549 162 G N -1.962 106.950 108.800 0.186 0.000 2.547 162 G HA2 0.479 4.439 3.960 0.000 0.000 0.291 162 G HA3 0.479 4.439 3.960 0.000 0.000 0.291 162 G C -1.329 173.632 174.900 0.102 0.000 1.471 162 G CA -0.083 45.095 45.100 0.130 0.000 0.798 162 G HN -0.076 nan 8.290 nan 0.000 0.504 163 T N -1.781 112.827 114.554 0.089 0.000 2.652 163 T HA 0.824 5.174 4.350 0.000 0.000 0.303 163 T C -1.683 173.062 174.700 0.075 0.000 1.738 163 T CA 0.705 62.851 62.100 0.077 0.000 0.969 163 T CB 1.077 69.982 68.868 0.062 0.000 1.778 163 T HN 2.409 nan 8.240 nan 0.000 0.494 164 A N 1.256 124.116 122.820 0.067 0.000 2.589 164 A HA 0.830 5.150 4.320 0.000 0.000 0.296 164 A C -1.267 176.350 177.584 0.055 0.000 1.062 164 A CA -0.659 51.416 52.037 0.063 0.000 0.686 164 A CB 0.969 20.009 19.000 0.067 0.000 1.282 164 A HN 1.318 nan 8.150 nan 0.000 0.404 165 I N -1.135 119.467 120.570 0.053 0.000 2.934 165 I HA 0.985 5.155 4.170 0.000 0.000 0.306 165 I C 0.298 176.444 176.117 0.048 0.000 1.110 165 I CA -0.431 60.898 61.300 0.049 0.000 1.019 165 I CB 2.173 40.203 38.000 0.051 0.000 1.227 165 I HN 2.046 nan 8.210 nan 0.000 0.434 166 G N 1.907 110.734 108.800 0.045 0.000 2.434 166 G HA2 0.360 4.320 3.960 0.000 0.000 0.671 166 G HA3 0.360 4.320 3.960 0.000 0.000 0.671 166 G C -0.647 174.276 174.900 0.039 0.000 1.280 166 G CA -0.416 44.710 45.100 0.044 0.000 0.975 166 G HN 1.480 nan 8.290 nan 0.000 0.510 167 A N -0.264 122.578 122.820 0.037 0.000 2.488 167 A HA 0.660 4.980 4.320 0.000 0.000 0.249 167 A C 1.494 179.098 177.584 0.032 0.000 1.083 167 A CA 1.466 53.522 52.037 0.033 0.000 0.768 167 A CB -0.285 18.732 19.000 0.030 0.000 1.017 167 A HN 1.989 nan 8.150 nan 0.000 0.496 168 R N 0.649 121.168 120.500 0.031 0.000 3.989 168 R HA -0.243 4.097 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 1.136 57.254 56.100 0.030 0.000 1.035 168 R CB -2.594 27.722 30.300 0.026 0.000 1.557 168 R HN 1.123 nan 8.270 nan 0.000 0.551 169 S N 0.249 115.972 115.700 0.038 0.000 2.387 169 S HA -0.331 4.139 4.470 0.000 0.000 0.230 169 S C 1.759 176.388 174.600 0.048 0.000 1.035 169 S CA 1.492 59.718 58.200 0.043 0.000 1.014 169 S CB -0.149 63.078 63.200 0.044 0.000 0.836 169 S HN 0.409 nan 8.310 nan 0.000 0.466 170 Q N 2.267 122.093 119.800 0.044 0.000 2.217 170 Q HA -0.047 4.293 4.340 0.000 0.000 0.209 170 Q C 2.017 178.050 176.000 0.055 0.000 0.988 170 Q CA 2.040 57.871 55.803 0.047 0.000 0.878 170 Q CB -1.452 27.310 28.738 0.040 0.000 0.909 170 Q HN 0.654 nan 8.270 nan 0.000 0.424 171 G N -0.162 108.669 108.800 0.051 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 1.477 176.430 174.900 0.088 0.000 1.218 171 G CA 1.608 46.742 45.100 0.057 0.000 0.787 171 G HN 0.579 nan 8.290 nan 0.000 0.571 172 A N 0.502 123.371 122.820 0.083 0.000 1.908 172 A HA -0.059 4.261 4.320 0.000 0.000 0.218 172 A C 2.249 179.930 177.584 0.163 0.000 1.181 172 A CA 2.270 54.384 52.037 0.130 0.000 0.627 172 A CB -0.508 18.546 19.000 0.091 0.000 0.818 172 A HN 0.415 nan 8.150 nan 0.000 0.445 173 K N -1.040 119.424 120.400 0.108 0.000 2.160 173 K HA -0.153 4.167 4.320 0.000 0.000 0.206 173 K C 1.979 178.630 176.600 0.084 0.000 1.047 173 K CA 1.888 58.229 56.287 0.090 0.000 0.930 173 K CB -0.235 32.305 32.500 0.067 0.000 0.720 173 K HN 0.521 nan 8.250 nan 0.000 0.450 174 T N -0.369 114.241 114.554 0.093 0.000 2.770 174 T HA -0.152 4.198 4.350 0.000 0.000 0.263 174 T C 1.374 176.124 174.700 0.083 0.000 1.039 174 T CA 1.270 63.416 62.100 0.077 0.000 1.142 174 T CB -0.449 68.465 68.868 0.077 0.000 0.868 174 T HN 0.351 nan 8.240 nan 0.000 0.435 175 Y N 1.940 122.252 120.300 0.020 0.000 2.151 175 Y HA -0.132 4.418 4.550 -0.000 0.000 0.284 175 Y C 1.935 177.846 175.900 0.018 0.000 1.166 175 Y CA 1.212 59.323 58.100 0.017 0.000 1.163 175 Y CB -0.572 37.898 38.460 0.017 0.000 0.974 175 Y HN 0.130 nan 8.280 nan 0.000 0.511 176 L N -0.037 121.164 121.223 -0.036 0.000 2.027 176 L HA -0.187 4.153 4.340 0.000 0.000 0.206 176 L C 2.509 179.311 176.870 -0.113 0.000 1.074 176 L CA 1.849 56.625 54.840 -0.105 0.000 0.745 176 L CB -0.622 41.472 42.059 0.059 0.000 0.898 176 L HN 0.228 nan 8.230 nan 0.000 0.433 177 E N -0.268 119.907 120.200 -0.043 0.000 2.265 177 E HA -0.225 4.125 4.350 0.000 0.000 0.196 177 E C 2.348 178.904 176.600 -0.073 0.000 0.996 177 E CA 0.666 57.049 56.400 -0.029 0.000 0.832 177 E CB 0.199 29.903 29.700 0.006 0.000 0.756 177 E HN 0.175 nan 8.360 nan 0.000 0.491 178 R N -0.570 119.854 120.500 -0.127 0.000 2.090 178 R HA 0.024 4.364 4.340 0.000 0.000 0.219 178 R C 1.710 177.884 176.300 -0.210 0.000 1.100 178 R CA 1.413 57.426 56.100 -0.146 0.000 0.991 178 R CB -0.229 29.991 30.300 -0.133 0.000 0.893 178 R HN 0.115 nan 8.270 nan 0.000 0.443 179 T N 1.970 116.312 114.554 -0.354 0.000 3.088 179 T HA 0.018 4.368 4.350 0.000 0.000 0.259 179 T C 1.015 175.589 174.700 -0.209 0.000 1.122 179 T CA -0.337 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 0.011 nan 8.240 nan 0.000 0.508 184 G N 1.954 110.814 108.800 0.101 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 0.133 175.025 174.900 -0.013 0.000 1.008 184 G CA 0.492 45.632 45.100 0.068 0.000 0.724 184 G HN 0.664 nan 8.290 nan 0.000 0.514 185 N N -0.158 118.489 118.700 -0.087 0.000 2.732 185 N HA 0.280 5.020 4.740 0.000 0.000 0.235 185 N C -0.952 174.451 175.510 -0.178 0.000 1.466 185 N CA -0.980 52.010 53.050 -0.100 0.000 0.751 185 N CB 1.111 39.572 38.487 -0.045 0.000 1.317 185 N HN 0.032 nan 8.380 nan 0.000 0.525 186 P HA -0.190 nan 4.420 nan 0.000 0.216 186 P C 0.435 177.671 177.300 -0.107 0.000 1.154 186 P CA 1.286 64.169 63.100 -0.362 0.000 0.865 186 P CB 0.357 31.823 31.700 -0.389 0.000 0.789 187 D N -0.268 120.119 120.400 -0.021 0.000 2.149 187 D HA -0.154 4.486 4.640 0.000 0.000 0.198 187 D C 1.993 178.356 176.300 0.105 0.000 0.990 187 D CA 0.994 55.063 54.000 0.116 0.000 0.839 187 D CB -0.201 40.637 40.800 0.064 0.000 0.948 187 D HN 0.218 nan 8.370 nan 0.000 0.460 188 E N 0.899 121.115 120.200 0.026 0.000 2.047 188 E HA -0.067 4.283 4.350 0.000 0.000 0.191 188 E C 2.371 178.989 176.600 0.029 0.000 0.987 188 E CA 0.032 56.449 56.400 0.028 0.000 0.799 188 E CB -0.458 29.245 29.700 0.005 0.000 0.752 188 E HN 0.310 nan 8.360 nan 0.000 0.449 189 L N 0.663 121.884 121.223 -0.003 0.000 2.042 189 L HA -0.177 4.163 4.340 0.000 0.000 0.210 189 L C 2.345 179.217 176.870 0.004 0.000 1.076 189 L CA 1.014 55.856 54.840 0.004 0.000 0.749 189 L CB -0.211 41.839 42.059 -0.016 0.000 0.893 189 L HN 0.137 nan 8.230 nan 0.000 0.432 190 I N -0.388 120.165 120.570 -0.027 0.000 2.226 190 I HA -0.332 3.838 4.170 0.000 0.000 0.245 190 I C 2.474 178.558 176.117 -0.056 0.000 1.100 190 I CA 1.275 62.508 61.300 -0.112 0.000 1.374 190 I CB -0.322 37.483 38.000 -0.324 0.000 1.057 190 I HN 0.212 nan 8.210 nan 0.000 0.413 191 K N 0.911 121.349 120.400 0.063 0.000 2.152 191 K HA -0.153 4.167 4.320 0.000 0.000 0.206 191 K C 2.227 178.868 176.600 0.068 0.000 1.048 191 K CA 1.461 57.811 56.287 0.105 0.000 0.933 191 K CB -0.200 32.377 32.500 0.128 0.000 0.721 191 K HN 0.328 nan 8.250 nan 0.000 0.447 192 A N 0.933 123.800 122.820 0.079 0.000 1.930 192 A HA -0.058 4.262 4.320 0.000 0.000 0.217 192 A C 2.356 180.025 177.584 0.141 0.000 1.175 192 A CA 1.773 53.892 52.037 0.137 0.000 0.627 192 A CB -0.873 18.201 19.000 0.123 0.000 0.815 192 A HN 0.419 nan 8.150 nan 0.000 0.443 193 G N -0.568 108.274 108.800 0.070 0.000 2.402 193 G HA2 -0.056 3.904 3.960 0.000 0.000 0.216 193 G HA3 -0.056 3.904 3.960 0.000 0.000 0.216 193 G C 1.450 176.354 174.900 0.007 0.000 1.162 193 G CA 1.172 46.303 45.100 0.050 0.000 0.777 193 G HN 0.310 nan 8.290 nan 0.000 0.539 194 V N 0.586 120.487 119.914 -0.022 0.000 2.515 194 V HA -0.135 3.985 4.120 0.000 0.000 0.250 194 V C 2.503 178.554 176.094 -0.071 0.000 1.058 194 V CA 2.105 64.382 62.300 -0.038 0.000 1.064 194 V CB -0.299 31.515 31.823 -0.016 0.000 0.675 194 V HN 0.526 nan 8.190 nan 0.000 0.461 195 E N 0.212 120.355 120.200 -0.095 0.000 2.106 195 E HA -0.159 4.191 4.350 0.000 0.000 0.192 195 E C 2.267 178.571 176.600 -0.493 0.000 0.984 195 E CA 1.116 57.365 56.400 -0.250 0.000 0.806 195 E CB -0.188 29.382 29.700 -0.217 0.000 0.750 195 E HN 0.574 nan 8.360 nan 0.000 0.458 196 A N 1.203 123.816 122.820 -0.345 0.000 1.877 196 A HA -0.164 4.156 4.320 0.000 0.000 0.216 196 A C 2.204 179.721 177.584 -0.110 0.000 1.186 196 A CA 1.175 53.083 52.037 -0.216 0.000 0.620 196 A CB -0.600 18.534 19.000 0.222 0.000 0.822 196 A HN 0.446 nan 8.150 nan 0.000 0.443 197 I N 0.692 121.226 120.570 -0.059 0.000 2.493 197 I HA -0.199 3.971 4.170 0.000 0.000 0.254 197 I C 2.330 178.417 176.117 -0.049 0.000 1.160 197 I CA 1.574 62.856 61.300 -0.029 0.000 1.445 197 I CB -0.004 37.989 38.000 -0.011 0.000 1.086 197 I HN 0.451 nan 8.210 nan 0.000 0.433 198 S N -0.565 115.082 115.700 -0.089 0.000 2.515 198 S HA -0.164 4.306 4.470 0.000 0.000 0.231 198 S C 1.686 176.235 174.600 -0.084 0.000 0.987 198 S CA 0.422 58.575 58.200 -0.079 0.000 0.936 198 S CB -0.193 62.954 63.200 -0.089 0.000 0.766 198 S HN 0.430 nan 8.310 nan 0.000 0.528 199 Q N 1.098 120.830 119.800 -0.113 0.000 2.444 199 Q HA 0.297 4.637 4.340 0.000 0.000 0.206 199 Q C 1.016 177.004 176.000 -0.021 0.000 0.948 199 Q CA 0.369 56.125 55.803 -0.079 0.000 0.946 199 Q CB -0.090 28.592 28.738 -0.094 0.000 1.027 199 Q HN 0.539 nan 8.270 nan 0.000 0.513 200 S N -1.163 114.529 115.700 -0.015 0.000 2.701 200 S HA 0.300 4.770 4.470 0.000 0.000 0.242 200 S C 0.148 174.752 174.600 0.007 0.000 1.025 200 S CA -0.320 57.884 58.200 0.007 0.000 1.016 200 S CB 0.537 63.748 63.200 0.018 0.000 0.977 200 S HN 0.205 nan 8.310 nan 0.000 0.546 201 L N 1.072 122.294 121.223 -0.002 0.000 2.475 201 L HA 0.449 4.789 4.340 0.000 0.000 0.250 201 L C 1.414 178.289 176.870 0.007 0.000 1.224 201 L CA 0.044 54.886 54.840 0.004 0.000 0.821 201 L CB 0.356 42.413 42.059 -0.003 0.000 1.141 201 L HN 0.181 nan 8.230 nan 0.000 0.494 202 R N -0.870 119.637 120.500 0.011 0.000 3.812 202 R HA -0.096 4.244 4.340 0.000 0.000 0.036 202 R C 1.145 177.453 176.300 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 0.014 0.000 1.197 202 R HN 0.721 nan 8.270 nan 0.000 0.488 203 D N 0.804 121.215 120.400 0.018 0.000 2.095 203 D HA -0.148 4.492 4.640 0.000 0.000 0.192 203 D C 0.435 176.748 176.300 0.022 0.000 0.990 203 D CA 2.114 56.126 54.000 0.020 0.000 0.836 203 D CB 0.190 41.005 40.800 0.026 0.000 0.979 203 D HN 0.475 nan 8.370 nan 0.000 0.447 211 S N 4.787 120.483 115.700 -0.005 0.000 2.672 211 S HA 0.876 5.346 4.470 0.000 0.000 0.291 211 S C -1.143 173.452 174.600 -0.008 0.000 1.145 211 S CA -0.430 57.774 58.200 0.007 0.000 1.013 211 S CB 0.660 63.873 63.200 0.022 0.000 1.017 211 S HN 0.542 nan 8.310 nan 0.000 0.487 212 I N 3.282 123.847 120.570 -0.008 0.000 2.689 212 I HA 0.790 4.960 4.170 0.000 0.000 0.299 212 I C -0.153 175.903 176.117 -0.102 0.000 1.059 212 I CA -0.915 60.357 61.300 -0.046 0.000 1.055 212 I CB 2.166 40.115 38.000 -0.085 0.000 1.243 212 I HN 0.724 nan 8.210 nan 0.000 0.425 213 A N 6.182 128.896 122.820 -0.178 0.000 2.475 213 A HA 0.910 5.230 4.320 0.000 0.000 0.301 213 A C -1.347 176.012 177.584 -0.375 0.000 1.059 213 A CA -0.515 51.275 52.037 -0.412 0.000 0.710 213 A CB 1.978 20.716 19.000 -0.436 0.000 1.288 213 A HN 0.729 nan 8.150 nan 0.000 0.408 214 I N 1.071 121.331 120.570 -0.517 0.000 2.894 214 I HA 0.769 4.939 4.170 0.000 0.000 0.302 214 I C -1.736 174.226 176.117 -0.259 0.000 1.188 214 I CA -0.903 60.246 61.300 -0.251 0.000 1.014 214 I CB 2.170 40.145 38.000 -0.042 0.000 1.242 214 I HN 0.721 nan 8.210 nan 0.000 0.430 215 V N 5.632 125.526 119.914 -0.034 0.000 3.048 215 V HA 1.019 5.139 4.120 0.000 0.000 0.303 215 V C -0.677 175.405 176.094 -0.021 0.000 1.214 215 V CA 0.545 62.868 62.300 0.039 0.000 0.984 215 V CB 1.842 33.792 31.823 0.212 0.000 1.054 215 V HN 1.089 nan 8.190 nan 0.000 0.430 216 G N 3.296 111.964 108.800 -0.220 0.000 2.430 216 G HA2 0.302 4.262 3.960 0.000 0.000 0.300 216 G HA3 0.302 4.262 3.960 0.000 0.000 0.300 216 G C -0.077 174.168 174.900 -1.090 0.000 1.330 216 G CA 0.093 44.721 45.100 -0.787 0.000 0.813 216 G HN 0.961 nan 8.290 nan 0.000 0.487 217 K N -0.997 118.394 120.400 -1.681 0.000 2.054 217 K HA -0.243 4.077 4.320 0.000 0.000 0.227 217 K C 0.372 176.709 176.600 -0.438 0.000 1.019 217 K CA 2.620 58.254 56.287 -1.088 0.000 0.978 217 K CB -0.077 32.095 32.500 -0.548 0.000 0.782 217 K HN 0.370 nan 8.250 nan 0.000 0.454 218 D N -0.435 119.794 120.400 -0.286 0.000 2.891 218 D HA 0.151 4.791 4.640 0.000 0.000 0.312 218 D C -1.153 175.106 176.300 -0.068 0.000 1.354 218 D CA 0.121 54.053 54.000 -0.112 0.000 0.838 218 D CB 1.306 42.075 40.800 -0.052 0.000 1.117 218 D HN 0.064 nan 8.370 nan 0.000 0.473 219 T N 2.462 116.953 114.554 -0.105 0.000 2.963 219 T HA 0.306 4.656 4.350 0.000 0.000 0.328 219 T C -2.610 172.094 174.700 0.007 0.000 1.048 219 T CA -1.289 60.796 62.100 -0.024 0.000 1.033 219 T CB 2.486 71.359 68.868 0.008 0.000 1.010 219 T HN -0.053 nan 8.240 nan 0.000 0.469 220 P HA 0.124 nan 4.420 nan 0.000 0.269 220 P C -0.009 177.352 177.300 0.102 0.000 1.209 220 P CA -0.609 62.547 63.100 0.093 0.000 0.776 220 P CB 0.559 32.309 31.700 0.083 0.000 0.876 221 F N 3.744 123.692 119.950 -0.004 0.000 2.549 221 F HA 0.067 4.594 4.527 0.000 0.000 0.400 221 F C 0.262 176.011 175.800 -0.085 0.000 1.011 221 F CA 0.984 58.961 58.000 -0.039 0.000 1.148 221 F CB -0.193 38.781 39.000 -0.043 0.000 0.993 221 F HN 0.318 nan 8.300 nan 0.000 0.540 222 T N 5.519 119.766 114.554 -0.512 0.000 2.900 222 T HA 0.700 5.050 4.350 0.000 0.000 0.295 222 T C -0.518 173.699 174.700 -0.805 0.000 1.044 222 T CA -0.956 60.859 62.100 -0.475 0.000 0.995 222 T CB 1.591 70.226 68.868 -0.388 0.000 1.072 222 T HN 0.488 nan 8.240 nan 0.000 0.473 223 I N 2.153 122.384 120.570 -0.565 0.000 2.412 223 I HA 0.475 4.645 4.170 0.000 0.000 0.296 223 I C -1.101 174.737 176.117 -0.466 0.000 0.987 223 I CA -1.170 59.841 61.300 -0.482 0.000 1.180 223 I CB 1.456 39.369 38.000 -0.145 0.000 1.340 223 I HN 0.627 nan 8.210 nan 0.000 0.455 224 Y N 3.293 123.553 120.300 -0.067 0.000 2.376 224 Y HA 0.543 5.093 4.550 0.000 0.000 0.340 224 Y C -0.294 175.591 175.900 -0.025 0.000 0.965 224 Y CA -1.054 57.026 58.100 -0.034 0.000 1.078 224 Y CB 1.384 39.824 38.460 -0.034 0.000 1.193 224 Y HN 0.425 nan 8.280 nan 0.000 0.452 225 D N 0.350 120.844 120.400 0.157 0.000 2.570 225 D HA 0.487 5.127 4.640 0.000 0.000 0.244 225 D C 0.455 176.789 176.300 0.057 0.000 1.178 225 D CA 0.324 54.370 54.000 0.076 0.000 0.881 225 D CB 2.558 43.387 40.800 0.049 0.000 1.453 225 D HN 0.726 nan 8.370 nan 0.000 0.447 226 G N 1.656 110.465 108.800 0.015 0.000 2.596 226 G HA2 -0.384 3.576 3.960 0.000 0.000 0.295 226 G HA3 -0.384 3.576 3.960 0.000 0.000 0.295 226 G C 0.959 175.865 174.900 0.011 0.000 1.240 226 G CA 1.198 46.297 45.100 -0.001 0.000 0.985 226 G HN 0.561 nan 8.290 nan 0.000 0.555 227 E N 0.312 120.516 120.200 0.006 0.000 2.253 227 E HA 0.007 4.357 4.350 0.000 0.000 0.202 227 E C 2.703 179.304 176.600 0.002 0.000 1.014 227 E CA 2.696 59.096 56.400 -0.001 0.000 0.823 227 E CB -0.944 28.755 29.700 -0.003 0.000 0.736 227 E HN 1.352 nan 8.360 nan 0.000 0.478 228 A N 0.936 123.773 122.820 0.028 0.000 2.019 228 A HA -0.099 4.221 4.320 0.000 0.000 0.219 228 A C 2.312 179.913 177.584 0.028 0.000 1.164 228 A CA 1.677 53.727 52.037 0.022 0.000 0.644 228 A CB -0.569 18.505 19.000 0.123 0.000 0.805 228 A HN 0.354 nan 8.150 nan 0.000 0.449 229 V N -4.145 115.820 119.914 0.084 0.000 3.621 229 V HA 0.477 4.597 4.120 0.000 0.000 0.285 229 V C 2.053 178.246 176.094 0.164 0.000 1.346 229 V CA 0.725 63.131 62.300 0.177 0.000 1.104 229 V CB -0.763 31.121 31.823 0.101 0.000 0.913 229 V HN 0.437 nan 8.190 nan 0.000 0.432 230 A N 2.780 125.627 122.820 0.045 0.000 1.892 230 A HA -0.243 4.077 4.320 0.000 0.000 0.218 230 A C 2.132 179.682 177.584 -0.056 0.000 1.188 230 A CA 2.433 54.466 52.037 -0.007 0.000 0.631 230 A CB -0.663 18.317 19.000 -0.033 0.000 0.822 230 A HN 0.713 nan 8.150 nan 0.000 0.447 231 K N -0.918 119.384 120.400 -0.163 0.000 2.633 231 K HA -0.105 4.215 4.320 0.000 0.000 0.193 231 K C 0.281 176.584 176.600 -0.494 0.000 1.033 231 K CA 1.219 57.301 56.287 -0.342 0.000 0.980 231 K CB -0.517 31.702 32.500 -0.469 0.000 0.800 231 K HN 0.661 nan 8.250 nan 0.000 0.493 232 Y N 0.068 120.327 120.300 -0.068 0.000 2.432 232 Y HA 0.365 4.915 4.550 -0.000 0.000 0.252 232 Y C 1.119 176.991 175.900 -0.046 0.000 1.097 232 Y CA -0.773 57.293 58.100 -0.057 0.000 1.250 232 Y CB 0.543 38.970 38.460 -0.056 0.000 1.245 232 Y HN -0.136 nan 8.280 nan 0.000 0.522 233 I N 0.000 120.615 120.570 0.074 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 0.033 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