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 3dpw_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.282 176.300 -0.031 0.000 2.045 -2 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 -2 D CB 0.000 40.773 40.800 -0.044 0.000 0.688 -1 P HA -0.146 nan 4.420 nan 0.000 0.216 -1 P C 1.638 178.920 177.300 -0.030 0.000 1.150 -1 P CA 0.882 63.967 63.100 -0.025 0.000 0.843 -1 P CB 0.192 31.879 31.700 -0.022 0.000 0.787 0 M N -0.248 119.330 119.600 -0.036 0.000 2.065 0 M HA -0.139 4.361 4.480 0.034 0.000 0.259 0 M C 1.890 178.160 176.300 -0.049 0.000 1.071 0 M CA 1.927 57.200 55.300 -0.044 0.000 1.109 0 M CB -1.344 31.224 32.600 -0.053 0.000 1.313 0 M HN -0.271 nan 8.290 nan 0.000 0.408 1 V N -0.460 119.419 119.914 -0.058 0.000 2.332 1 V HA -0.277 3.864 4.120 0.034 0.000 0.248 1 V C 2.570 178.645 176.094 -0.033 0.000 1.055 1 V CA 2.133 64.396 62.300 -0.060 0.000 1.038 1 V CB -1.431 30.350 31.823 -0.070 0.000 0.651 1 V HN 0.738 nan 8.190 nan 0.000 0.450 2 S N -0.373 115.311 115.700 -0.026 0.000 2.383 2 S HA -0.306 4.185 4.470 0.034 0.000 0.229 2 S C 2.124 176.719 174.600 -0.009 0.000 1.030 2 S CA 2.271 60.462 58.200 -0.015 0.000 1.002 2 S CB -0.329 62.861 63.200 -0.017 0.000 0.829 2 S HN 0.705 nan 8.310 nan 0.000 0.467 3 K N 0.106 120.498 120.400 -0.014 0.000 2.026 3 K HA -0.037 4.303 4.320 0.034 0.000 0.208 3 K C 2.186 178.795 176.600 0.015 0.000 1.048 3 K CA 1.619 57.898 56.287 -0.013 0.000 0.929 3 K CB -0.964 31.524 32.500 -0.020 0.000 0.713 3 K HN 0.399 nan 8.250 nan 0.000 0.439 4 G N 0.598 109.424 108.800 0.044 0.000 2.394 4 G HA2 -0.212 3.769 3.960 0.034 0.000 0.215 4 G HA3 -0.212 3.769 3.960 0.034 0.000 0.215 4 G C 1.356 176.403 174.900 0.245 0.000 1.165 4 G CA 0.472 45.662 45.100 0.150 0.000 0.784 4 G HN 0.456 nan 8.290 nan 0.000 0.535 5 E N 0.189 120.459 120.200 0.115 0.000 2.110 5 E HA -0.122 4.248 4.350 0.034 0.000 0.193 5 E C 2.291 178.949 176.600 0.096 0.000 0.988 5 E CA 0.765 57.230 56.400 0.109 0.000 0.804 5 E CB -0.033 29.689 29.700 0.037 0.000 0.745 5 E HN 0.555 nan 8.360 nan 0.000 0.458 6 E N 0.053 120.278 120.200 0.043 0.000 2.110 6 E HA -0.172 4.199 4.350 0.034 0.000 0.193 6 E C 2.108 178.679 176.600 -0.048 0.000 0.988 6 E CA 0.740 57.137 56.400 -0.004 0.000 0.804 6 E CB 0.057 29.738 29.700 -0.032 0.000 0.745 6 E HN 0.253 nan 8.360 nan 0.000 0.458 7 L N -0.687 120.490 121.223 -0.077 0.000 2.217 7 L HA -0.097 4.264 4.340 0.034 0.000 0.211 7 L C 1.315 177.940 176.870 -0.409 0.000 1.107 7 L CA 0.747 55.387 54.840 -0.332 0.000 0.783 7 L CB 0.035 41.800 42.059 -0.489 0.000 0.919 7 L HN 0.103 nan 8.230 nan 0.000 0.442 8 F N -1.476 118.503 119.950 0.050 0.000 2.653 8 F HA 0.040 4.587 4.527 0.032 0.000 0.304 8 F C 2.277 178.143 175.800 0.111 0.000 1.092 8 F CA 0.326 58.389 58.000 0.106 0.000 1.279 8 F CB -0.304 38.725 39.000 0.050 0.000 1.044 8 F HN 0.016 nan 8.300 nan 0.000 0.564 9 T N -2.783 111.866 114.554 0.159 0.000 2.951 9 T HA 0.190 4.561 4.350 0.034 0.000 0.268 9 T C 1.365 176.148 174.700 0.138 0.000 1.073 9 T CA 0.891 63.067 62.100 0.127 0.000 1.134 9 T CB -0.318 68.592 68.868 0.070 0.000 0.884 9 T HN 0.194 nan 8.240 nan 0.000 0.479 10 G N 0.590 109.473 108.800 0.138 0.000 3.122 10 G HA2 0.561 4.541 3.960 0.034 0.000 0.180 10 G HA3 0.561 4.541 3.960 0.034 0.000 0.180 10 G C -1.087 173.919 174.900 0.177 0.000 1.279 10 G CA -0.657 44.528 45.100 0.141 0.000 0.987 10 G HN 0.238 nan 8.290 nan 0.000 0.589 11 V N 0.583 120.575 119.914 0.130 0.000 2.432 11 V HA 0.404 4.545 4.120 0.034 0.000 0.271 11 V C -0.190 175.971 176.094 0.113 0.000 1.046 11 V CA -0.394 61.974 62.300 0.114 0.000 0.945 11 V CB 1.036 32.892 31.823 0.055 0.000 0.992 11 V HN 0.344 nan 8.190 nan 0.000 0.471 12 V N 7.971 127.979 119.914 0.156 0.000 2.417 12 V HA 0.383 4.523 4.120 0.034 0.000 0.291 12 V C -2.309 173.840 176.094 0.091 0.000 1.024 12 V CA -2.052 60.363 62.300 0.191 0.000 0.861 12 V CB 1.833 33.896 31.823 0.401 0.000 0.985 12 V HN 0.733 nan 8.190 nan 0.000 0.436 13 P HA 0.390 nan 4.420 nan 0.000 0.271 13 P C -0.762 176.542 177.300 0.005 0.000 1.218 13 P CA -0.013 63.090 63.100 0.006 0.000 0.780 13 P CB 0.673 32.380 31.700 0.011 0.000 0.901 14 I N 2.481 123.016 120.570 -0.059 0.000 2.509 14 I HA 0.436 4.626 4.170 0.034 0.000 0.293 14 I C -0.573 175.504 176.117 -0.067 0.000 1.020 14 I CA -0.920 60.347 61.300 -0.055 0.000 1.088 14 I CB 1.851 39.778 38.000 -0.121 0.000 1.267 14 I HN 0.136 nan 8.210 nan 0.000 0.430 15 L N 7.257 128.462 121.223 -0.029 0.000 2.386 15 L HA 0.717 5.077 4.340 0.034 0.000 0.271 15 L C -1.138 175.746 176.870 0.024 0.000 0.993 15 L CA -0.469 54.356 54.840 -0.024 0.000 0.819 15 L CB 1.980 44.033 42.059 -0.010 0.000 1.294 15 L HN 0.313 nan 8.230 nan 0.000 0.414 16 V N 3.879 123.817 119.914 0.040 0.000 2.588 16 V HA 0.661 4.801 4.120 0.034 0.000 0.304 16 V C -0.977 175.212 176.094 0.157 0.000 1.042 16 V CA -0.648 61.743 62.300 0.151 0.000 0.877 16 V CB 1.919 33.925 31.823 0.305 0.000 0.996 16 V HN 0.686 nan 8.190 nan 0.000 0.425 17 E N 4.576 124.878 120.200 0.170 0.000 2.260 17 E HA 0.519 4.890 4.350 0.034 0.000 0.266 17 E C -1.308 175.394 176.600 0.171 0.000 0.887 17 E CA -0.409 56.081 56.400 0.151 0.000 0.777 17 E CB 3.152 32.905 29.700 0.089 0.000 1.205 17 E HN 0.641 nan 8.360 nan 0.000 0.414 18 L N 2.337 123.681 121.223 0.203 0.000 2.385 18 L HA 0.503 4.863 4.340 0.034 0.000 0.273 18 L C -1.249 175.629 176.870 0.014 0.000 0.990 18 L CA -0.676 54.248 54.840 0.140 0.000 0.821 18 L CB 1.556 43.766 42.059 0.252 0.000 1.279 18 L HN 0.199 nan 8.230 nan 0.000 0.412 19 D N 3.980 124.329 120.400 -0.086 0.000 2.349 19 D HA 0.621 5.282 4.640 0.034 0.000 0.232 19 D C -0.171 175.905 176.300 -0.374 0.000 1.071 19 D CA 0.129 54.012 54.000 -0.196 0.000 0.832 19 D CB 2.075 42.803 40.800 -0.120 0.000 1.086 19 D HN 0.747 nan 8.370 nan 0.000 0.504 20 G N 0.840 109.198 108.800 -0.736 0.000 2.533 20 G HA2 0.523 4.503 3.960 0.034 0.000 0.304 20 G HA3 0.523 4.503 3.960 0.034 0.000 0.304 20 G C -1.453 172.946 174.900 -0.834 0.000 1.263 20 G CA -0.530 43.955 45.100 -1.026 0.000 0.964 20 G HN 0.288 nan 8.290 nan 0.000 0.479 21 D N 0.113 120.255 120.400 -0.429 0.000 2.613 21 D HA 0.347 5.008 4.640 0.034 0.000 0.230 21 D C -1.377 174.924 176.300 0.001 0.000 1.365 21 D CA -0.247 53.673 54.000 -0.134 0.000 0.976 21 D CB 1.853 42.588 40.800 -0.107 0.000 1.415 21 D HN 0.221 nan 8.370 nan 0.000 0.589 22 V N 4.432 124.430 119.914 0.140 0.000 2.378 22 V HA 0.332 4.472 4.120 0.034 0.000 0.288 22 V C 0.233 176.407 176.094 0.134 0.000 1.016 22 V CA -0.814 61.552 62.300 0.109 0.000 0.840 22 V CB 1.189 32.999 31.823 -0.021 0.000 0.994 22 V HN 0.672 nan 8.190 nan 0.000 0.431 23 N N 4.306 123.097 118.700 0.152 0.000 2.707 23 N HA -0.229 4.532 4.740 0.034 0.000 0.253 23 N C 1.279 176.745 175.510 -0.074 0.000 0.998 23 N CA 1.686 54.789 53.050 0.088 0.000 0.751 23 N CB -0.983 37.592 38.487 0.146 0.000 0.920 23 N HN 1.413 nan 8.380 nan 0.000 0.539 24 G N -1.434 107.333 108.800 -0.056 0.000 2.257 24 G HA2 -0.378 3.602 3.960 0.034 0.000 0.267 24 G HA3 -0.378 3.602 3.960 0.034 0.000 0.267 24 G C -0.107 174.705 174.900 -0.145 0.000 0.984 24 G CA 0.535 45.568 45.100 -0.113 0.000 0.626 24 G HN 0.710 nan 8.290 nan 0.000 0.540 25 H N 1.966 121.061 119.070 0.043 0.000 3.289 25 H HA 0.238 4.814 4.556 0.034 0.000 0.248 25 H C 0.839 176.261 175.328 0.156 0.000 1.175 25 H CA 0.551 56.642 56.048 0.072 0.000 1.496 25 H CB 0.152 29.937 29.762 0.039 0.000 1.571 25 H HN 0.412 nan 8.280 nan 0.000 0.495 26 K N 3.674 124.186 120.400 0.188 0.000 2.218 26 K HA 0.369 4.710 4.320 0.034 0.000 0.276 26 K C -0.179 176.545 176.600 0.207 0.000 1.022 26 K CA -0.285 56.055 56.287 0.090 0.000 0.946 26 K CB 0.998 33.504 32.500 0.009 0.000 1.000 26 K HN 0.402 nan 8.250 nan 0.000 0.468 27 F N -2.437 117.498 119.950 -0.025 0.000 2.719 27 F HA 0.481 5.019 4.527 0.017 0.000 0.309 27 F C -1.225 174.570 175.800 -0.007 0.000 1.138 27 F CA -1.022 56.965 58.000 -0.023 0.000 0.943 27 F CB 1.255 40.218 39.000 -0.062 0.000 1.304 27 F HN 0.219 nan 8.300 nan 0.000 0.445 28 S N 1.118 116.914 115.700 0.159 0.000 2.526 28 S HA 0.844 5.334 4.470 0.034 0.000 0.293 28 S C -1.319 173.440 174.600 0.264 0.000 1.092 28 S CA -0.770 57.500 58.200 0.116 0.000 0.980 28 S CB 2.033 65.277 63.200 0.074 0.000 1.048 28 S HN 0.639 nan 8.310 nan 0.000 0.483 29 V N 2.052 122.137 119.914 0.286 0.000 2.709 29 V HA 0.597 4.737 4.120 0.034 0.000 0.308 29 V C -0.371 175.899 176.094 0.294 0.000 1.062 29 V CA -0.574 61.955 62.300 0.381 0.000 0.901 29 V CB 2.175 34.365 31.823 0.611 0.000 1.003 29 V HN 0.849 nan 8.190 nan 0.000 0.425 30 S N 2.087 117.929 115.700 0.236 0.000 2.472 30 S HA 0.856 5.346 4.470 0.034 0.000 0.303 30 S C 0.142 174.782 174.600 0.067 0.000 1.099 30 S CA -0.414 57.867 58.200 0.135 0.000 1.077 30 S CB 1.788 65.035 63.200 0.077 0.000 1.031 30 S HN 1.124 nan 8.310 nan 0.000 0.487 31 G N 1.609 110.381 108.800 -0.047 0.000 2.563 31 G HA2 0.705 4.685 3.960 0.034 0.000 0.302 31 G HA3 0.705 4.685 3.960 0.034 0.000 0.302 31 G C -1.574 173.116 174.900 -0.350 0.000 1.301 31 G CA -0.634 44.199 45.100 -0.446 0.000 0.965 31 G HN 0.583 nan 8.290 nan 0.000 0.480 32 E N -0.590 119.343 120.200 -0.445 0.000 2.340 32 E HA 0.712 5.083 4.350 0.034 0.000 0.273 32 E C 0.037 176.436 176.600 -0.335 0.000 0.891 32 E CA -0.662 55.561 56.400 -0.296 0.000 0.757 32 E CB 2.715 32.300 29.700 -0.192 0.000 1.231 32 E HN 0.905 nan 8.360 nan 0.000 0.439 33 G N 1.265 109.917 108.800 -0.246 0.000 2.485 33 G HA2 0.294 4.275 3.960 0.034 0.000 0.182 33 G HA3 0.294 4.275 3.960 0.034 0.000 0.182 33 G C -1.629 173.160 174.900 -0.185 0.000 1.172 33 G CA -0.581 44.386 45.100 -0.223 0.000 0.996 33 G HN 0.566 nan 8.290 nan 0.000 0.496 34 E N -1.047 119.025 120.200 -0.213 0.000 2.392 34 E HA 0.610 4.981 4.350 0.034 0.000 0.279 34 E C -0.643 175.749 176.600 -0.346 0.000 0.964 34 E CA -0.895 55.376 56.400 -0.216 0.000 0.777 34 E CB 1.980 31.603 29.700 -0.128 0.000 1.249 34 E HN 1.169 nan 8.360 nan 0.000 0.449 35 G N 0.523 109.034 108.800 -0.483 0.000 2.524 35 G HA2 0.476 4.457 3.960 0.034 0.000 0.310 35 G HA3 0.476 4.457 3.960 0.034 0.000 0.310 35 G C -1.545 173.289 174.900 -0.110 0.000 1.279 35 G CA -0.472 44.209 45.100 -0.699 0.000 0.974 35 G HN 0.440 nan 8.290 nan 0.000 0.484 36 D N 1.070 121.520 120.400 0.083 0.000 2.346 36 D HA 0.459 5.119 4.640 0.034 0.000 0.255 36 D C 1.024 177.539 176.300 0.359 0.000 1.276 36 D CA -0.152 54.015 54.000 0.279 0.000 0.941 36 D CB 1.349 42.291 40.800 0.238 0.000 1.199 36 D HN 0.364 nan 8.370 nan 0.000 0.537 37 A N 2.171 125.261 122.820 0.451 0.000 2.066 37 A HA -0.070 4.270 4.320 0.034 0.000 0.218 37 A C 1.952 179.620 177.584 0.140 0.000 1.157 37 A CA 1.310 53.544 52.037 0.329 0.000 0.670 37 A CB -0.265 18.904 19.000 0.282 0.000 0.804 37 A HN 0.525 nan 8.150 nan 0.000 0.453 38 T N -0.828 113.770 114.554 0.072 0.000 2.737 38 T HA -0.189 4.182 4.350 0.034 0.000 0.269 38 T C 1.098 175.512 174.700 -0.477 0.000 1.040 38 T CA 1.947 63.901 62.100 -0.243 0.000 1.142 38 T CB -0.445 68.186 68.868 -0.396 0.000 0.861 38 T HN 0.703 nan 8.240 nan 0.000 0.456 39 Y N -0.041 120.334 120.300 0.124 0.000 2.507 39 Y HA 0.455 5.023 4.550 0.031 0.000 0.254 39 Y C 1.742 177.742 175.900 0.166 0.000 1.171 39 Y CA -0.566 57.614 58.100 0.133 0.000 1.238 39 Y CB -0.141 38.409 38.460 0.150 0.000 1.148 39 Y HN 0.224 nan 8.280 nan 0.000 0.525 40 G N 1.603 110.525 108.800 0.204 0.000 2.321 40 G HA2 -0.370 3.611 3.960 0.034 0.000 0.287 40 G HA3 -0.370 3.611 3.960 0.034 0.000 0.287 40 G C 0.115 175.090 174.900 0.124 0.000 1.018 40 G CA 0.526 45.717 45.100 0.152 0.000 0.855 40 G HN 0.400 nan 8.290 nan 0.000 0.507 41 K N -0.487 119.978 120.400 0.109 0.000 2.185 41 K HA 0.705 5.046 4.320 0.034 0.000 0.269 41 K C -0.202 176.265 176.600 -0.221 0.000 0.987 41 K CA -0.923 55.269 56.287 -0.157 0.000 0.865 41 K CB 0.583 33.053 32.500 -0.050 0.000 1.090 41 K HN 0.096 nan 8.250 nan 0.000 0.450 42 L N 2.650 123.665 121.223 -0.347 0.000 2.365 42 L HA 0.457 4.817 4.340 0.034 0.000 0.273 42 L C -0.635 176.064 176.870 -0.286 0.000 1.000 42 L CA -0.496 54.166 54.840 -0.297 0.000 0.819 42 L CB 2.296 44.234 42.059 -0.201 0.000 1.284 42 L HN 0.573 nan 8.230 nan 0.000 0.418 43 T N 4.058 118.464 114.554 -0.246 0.000 2.906 43 T HA 0.738 5.108 4.350 0.034 0.000 0.302 43 T C -0.578 173.994 174.700 -0.213 0.000 1.002 43 T CA -0.329 61.650 62.100 -0.201 0.000 0.988 43 T CB 0.566 69.329 68.868 -0.175 0.000 0.972 43 T HN 0.245 nan 8.240 nan 0.000 0.447 44 L N 2.568 123.665 121.223 -0.210 0.000 2.370 44 L HA 0.668 5.029 4.340 0.034 0.000 0.266 44 L C -0.234 176.390 176.870 -0.409 0.000 1.002 44 L CA -0.948 53.667 54.840 -0.374 0.000 0.818 44 L CB 2.404 44.218 42.059 -0.408 0.000 1.325 44 L HN 0.338 nan 8.230 nan 0.000 0.418 45 K N 2.122 122.182 120.400 -0.568 0.000 2.376 45 K HA 0.572 4.913 4.320 0.034 0.000 0.257 45 K C -1.760 174.409 176.600 -0.718 0.000 0.939 45 K CA -0.455 55.554 56.287 -0.463 0.000 0.809 45 K CB 1.181 33.535 32.500 -0.242 0.000 1.121 45 K HN 0.316 nan 8.250 nan 0.000 0.425 46 F N 4.573 124.372 119.950 -0.252 0.000 2.420 46 F HA 0.479 5.096 4.527 0.150 0.000 0.342 46 F C 0.121 175.844 175.800 -0.129 0.000 1.113 46 F CA -0.748 57.094 58.000 -0.263 0.000 1.059 46 F CB 1.228 39.970 39.000 -0.431 0.000 1.128 46 F HN 0.261 nan 8.300 nan 0.000 0.475 47 I N 2.861 123.555 120.570 0.208 0.000 2.436 47 I HA 0.239 4.430 4.170 0.034 0.000 0.289 47 I C -0.736 175.636 176.117 0.425 0.000 1.010 47 I CA -0.650 60.809 61.300 0.264 0.000 1.098 47 I CB 1.673 39.738 38.000 0.108 0.000 1.266 47 I HN 0.582 nan 8.210 nan 0.000 0.434 48 C N 5.173 124.804 119.300 0.551 0.000 2.566 48 C HA 0.246 4.726 4.460 0.034 0.000 0.393 48 C C 1.786 176.926 174.990 0.251 0.000 1.309 48 C CA 0.071 59.327 59.018 0.398 0.000 1.801 48 C CB -0.554 27.372 27.740 0.310 0.000 2.493 48 C HN 0.960 nan 8.230 nan 0.000 0.575 49 T N 0.450 115.126 114.554 0.203 0.000 3.086 49 T HA 0.029 4.399 4.350 0.034 0.000 0.250 49 T C 0.964 175.732 174.700 0.114 0.000 1.074 49 T CA 0.780 62.963 62.100 0.138 0.000 0.988 49 T CB -0.303 68.634 68.868 0.115 0.000 0.988 49 T HN 0.834 nan 8.240 nan 0.000 0.530 50 T N -1.809 112.823 114.554 0.130 0.000 3.215 50 T HA 0.630 5.001 4.350 0.034 0.000 0.271 50 T C 1.319 176.073 174.700 0.090 0.000 1.012 50 T CA 0.114 62.278 62.100 0.106 0.000 0.899 50 T CB -0.017 68.925 68.868 0.125 0.000 1.089 50 T HN 0.835 nan 8.240 nan 0.000 0.552 51 G N 2.078 110.932 108.800 0.090 0.000 2.662 51 G HA2 -0.205 3.776 3.960 0.034 0.000 0.236 51 G HA3 -0.205 3.776 3.960 0.034 0.000 0.236 51 G C -0.536 174.400 174.900 0.060 0.000 1.212 51 G CA -0.337 44.804 45.100 0.069 0.000 0.968 51 G HN 0.686 nan 8.290 nan 0.000 0.576 52 K N 0.740 121.148 120.400 0.014 0.000 2.312 52 K HA 0.506 4.847 4.320 0.034 0.000 0.287 52 K C 0.192 176.724 176.600 -0.114 0.000 1.062 52 K CA -0.721 55.545 56.287 -0.034 0.000 0.934 52 K CB 0.699 33.156 32.500 -0.071 0.000 1.027 52 K HN 0.533 nan 8.250 nan 0.000 0.478 53 L N 8.179 129.283 121.223 -0.199 0.000 2.584 53 L HA 0.044 4.405 4.340 0.034 0.000 0.272 53 L C -1.713 174.909 176.870 -0.414 0.000 1.195 53 L CA -0.697 53.841 54.840 -0.503 0.000 0.920 53 L CB 0.709 42.221 42.059 -0.910 0.000 1.173 53 L HN 0.644 nan 8.230 nan 0.000 0.489 54 P HA 0.042 nan 4.420 nan 0.000 0.257 54 P C -0.601 176.396 177.300 -0.505 0.000 1.281 54 P CA 0.327 63.201 63.100 -0.378 0.000 0.826 54 P CB 0.076 31.517 31.700 -0.432 0.000 1.237 55 V N -5.070 114.468 119.914 -0.626 0.000 3.078 55 V HA 0.697 4.838 4.120 0.034 0.000 0.311 55 V C -3.260 172.515 176.094 -0.532 0.000 1.138 55 V CA -3.374 58.512 62.300 -0.691 0.000 1.007 55 V CB 1.589 33.049 31.823 -0.605 0.000 1.045 55 V HN -0.353 nan 8.190 nan 0.000 0.432 56 P HA 0.193 nan 4.420 nan 0.000 0.271 56 P C 0.002 177.257 177.300 -0.075 0.000 1.226 56 P CA 0.248 63.264 63.100 -0.140 0.000 0.765 56 P CB 0.340 31.969 31.700 -0.118 0.000 0.835 57 W N 5.101 126.454 121.300 0.087 0.000 2.277 57 W HA -0.219 4.430 4.660 -0.019 0.000 0.327 57 W C -0.583 175.995 176.519 0.098 0.000 1.284 57 W CA 1.762 59.190 57.345 0.138 0.000 1.277 57 W CB -2.748 26.879 29.460 0.279 0.000 1.141 57 W HN 0.531 nan 8.180 nan 0.000 0.482 58 P HA -0.238 nan 4.420 nan 0.000 0.217 58 P C 1.616 179.059 177.300 0.238 0.000 1.148 58 P CA 3.054 66.319 63.100 0.275 0.000 0.834 58 P CB -0.640 31.188 31.700 0.213 0.000 0.783 59 T N -3.747 110.824 114.554 0.029 0.000 2.962 59 T HA -0.057 4.313 4.350 0.034 0.000 0.270 59 T C 1.545 176.459 174.700 0.357 0.000 1.088 59 T CA 0.915 63.120 62.100 0.174 0.000 1.127 59 T CB -0.973 67.918 68.868 0.038 0.000 0.883 59 T HN 0.089 nan 8.240 nan 0.000 0.493 60 L N 0.243 121.555 121.223 0.149 0.000 2.554 60 L HA 0.233 4.593 4.340 0.034 0.000 0.225 60 L C 2.584 179.374 176.870 -0.135 0.000 1.104 60 L CA -0.109 54.652 54.840 -0.131 0.000 0.866 60 L CB -0.175 41.599 42.059 -0.474 0.000 1.047 60 L HN 0.113 nan 8.230 nan 0.000 0.468 61 V N 0.759 120.734 119.914 0.101 0.000 2.252 61 V HA -0.354 3.787 4.120 0.034 0.000 0.249 61 V C 2.808 178.910 176.094 0.013 0.000 1.056 61 V CA 2.806 65.118 62.300 0.019 0.000 1.022 61 V CB -0.946 30.707 31.823 -0.284 0.000 0.641 61 V HN 0.692 nan 8.190 nan 0.000 0.445 62 T N -3.394 111.220 114.554 0.100 0.000 2.881 62 T HA -0.193 4.178 4.350 0.034 0.000 0.270 62 T C 1.703 176.477 174.700 0.122 0.000 1.068 62 T CA 1.923 64.090 62.100 0.111 0.000 1.131 62 T CB -0.602 68.413 68.868 0.246 0.000 0.871 62 T HN 0.476 nan 8.240 nan 0.000 0.479 63 T N 1.271 115.853 114.554 0.046 0.000 2.857 63 T HA 0.214 4.585 4.350 0.034 0.000 0.266 63 T C 0.483 175.199 174.700 0.025 0.000 1.048 63 T CA 0.376 62.467 62.100 -0.016 0.000 1.139 63 T CB -0.368 68.385 68.868 -0.191 0.000 0.874 63 T HN 0.284 nan 8.240 nan 0.000 0.455 69 M N -0.596 119.019 119.600 0.026 0.000 2.346 69 M HA -0.180 4.321 4.480 0.034 0.000 0.263 69 M C 2.361 178.424 176.300 -0.394 0.000 1.064 69 M CA 1.929 56.983 55.300 -0.409 0.000 1.083 69 M CB -0.508 31.308 32.600 -1.306 0.000 1.399 69 M HN 0.828 nan 8.290 nan 0.000 0.435 70 C N -0.905 118.315 119.300 -0.134 0.000 2.409 70 C HA -0.113 4.367 4.460 0.034 0.000 0.288 70 C C 1.949 176.537 174.990 -0.670 0.000 1.395 70 C CA 0.021 58.845 59.018 -0.323 0.000 1.792 70 C CB -2.007 25.522 27.740 -0.351 0.000 1.847 70 C HN 0.391 nan 8.230 nan 0.000 0.534 71 F N 1.856 121.744 119.950 -0.104 0.000 2.765 71 F HA 0.461 5.004 4.527 0.026 0.000 0.302 71 F C 1.811 177.587 175.800 -0.040 0.000 1.111 71 F CA -0.063 57.914 58.000 -0.040 0.000 1.359 71 F CB -0.704 38.323 39.000 0.045 0.000 1.097 71 F HN 0.201 nan 8.300 nan 0.000 0.577 72 A N 1.290 124.141 122.820 0.052 0.000 2.540 72 A HA 0.071 4.412 4.320 0.034 0.000 0.239 72 A C 0.839 178.475 177.584 0.086 0.000 1.061 72 A CA -0.282 51.766 52.037 0.018 0.000 0.758 72 A CB -0.051 18.964 19.000 0.024 0.000 0.991 72 A HN 0.386 nan 8.150 nan 0.000 0.502 73 R N 2.736 123.238 120.500 0.004 0.000 2.248 73 R HA 0.233 4.594 4.340 0.034 0.000 0.337 73 R C -1.462 174.793 176.300 -0.074 0.000 1.106 73 R CA -0.171 55.934 56.100 0.008 0.000 0.959 73 R CB -0.053 30.239 30.300 -0.013 0.000 1.075 73 R HN 0.672 nan 8.270 nan 0.000 0.480 74 Y N 6.227 126.468 120.300 -0.098 0.000 2.480 74 Y HA 0.175 4.743 4.550 0.031 0.000 0.341 74 Y C -1.590 174.211 175.900 -0.165 0.000 1.031 74 Y CA -1.937 56.083 58.100 -0.134 0.000 1.295 74 Y CB 0.487 38.874 38.460 -0.120 0.000 1.162 74 Y HN 0.572 nan 8.280 nan 0.000 0.523 75 P HA -0.095 nan 4.420 nan 0.000 0.267 75 P C 0.519 177.706 177.300 -0.188 0.000 1.201 75 P CA 0.247 63.225 63.100 -0.203 0.000 0.775 75 P CB 0.808 32.286 31.700 -0.370 0.000 0.854 76 D N 1.040 121.385 120.400 -0.091 0.000 2.133 76 D HA -0.264 4.396 4.640 0.034 0.000 0.195 76 D C 1.551 177.832 176.300 -0.032 0.000 0.997 76 D CA 1.273 55.252 54.000 -0.036 0.000 0.840 76 D CB -0.230 40.576 40.800 0.011 0.000 0.947 76 D HN 0.591 nan 8.370 nan 0.000 0.452 77 H N -0.595 118.485 119.070 0.017 0.000 2.560 77 H HA -0.034 4.543 4.556 0.035 0.000 0.283 77 H C 1.114 176.477 175.328 0.058 0.000 1.028 77 H CA 0.675 56.738 56.048 0.025 0.000 1.221 77 H CB -0.291 29.484 29.762 0.022 0.000 1.363 77 H HN 0.345 nan 8.280 nan 0.000 0.594 78 M N 0.387 119.861 119.600 -0.210 0.000 2.346 78 M HA 0.151 4.652 4.480 0.034 0.000 0.280 78 M C 1.426 177.745 176.300 0.033 0.000 1.075 78 M CA -0.127 55.183 55.300 0.018 0.000 0.989 78 M CB 0.682 33.249 32.600 -0.055 0.000 1.447 78 M HN 0.010 nan 8.290 nan 0.000 0.511 79 K N 0.897 121.263 120.400 -0.056 0.000 2.280 79 K HA -0.114 4.227 4.320 0.034 0.000 0.202 79 K C 1.414 177.885 176.600 -0.215 0.000 1.047 79 K CA 1.060 57.273 56.287 -0.124 0.000 0.942 79 K CB -0.038 32.407 32.500 -0.091 0.000 0.739 79 K HN 0.529 nan 8.250 nan 0.000 0.457 80 Q N -0.203 119.438 119.800 -0.265 0.000 2.500 80 Q HA -0.102 4.258 4.340 0.034 0.000 0.213 80 Q C 0.893 176.607 176.000 -0.477 0.000 0.974 80 Q CA 0.729 56.312 55.803 -0.367 0.000 0.918 80 Q CB 0.110 28.616 28.738 -0.387 0.000 0.980 80 Q HN 0.443 nan 8.270 nan 0.000 0.505 81 H N -0.805 118.180 119.070 -0.142 0.000 2.586 81 H HA 0.084 4.660 4.556 0.033 0.000 0.273 81 H C -0.126 175.036 175.328 -0.276 0.000 0.997 81 H CA 0.093 56.052 56.048 -0.149 0.000 1.177 81 H CB 0.454 30.110 29.762 -0.177 0.000 1.471 81 H HN 0.097 nan 8.280 nan 0.000 0.538 82 D N 1.016 121.123 120.400 -0.488 0.000 2.483 82 D HA -0.064 4.597 4.640 0.034 0.000 0.220 82 D C 1.079 177.155 176.300 -0.374 0.000 1.173 82 D CA -0.501 53.010 54.000 -0.816 0.000 0.964 82 D CB -0.426 39.690 40.800 -1.140 0.000 1.046 82 D HN 0.073 nan 8.370 nan 0.000 0.517 83 F N 3.288 122.975 119.950 -0.438 0.000 2.161 83 F HA -0.178 4.366 4.527 0.029 0.000 0.300 83 F C 1.128 176.680 175.800 -0.413 0.000 1.089 83 F CA 1.432 59.161 58.000 -0.452 0.000 1.282 83 F CB -0.208 38.412 39.000 -0.634 0.000 1.010 83 F HN 0.211 nan 8.300 nan 0.000 0.485 84 F N 0.987 120.803 119.950 -0.225 0.000 2.102 84 F HA -0.107 4.451 4.527 0.051 0.000 0.298 84 F C 2.389 178.057 175.800 -0.220 0.000 1.105 84 F CA 1.671 59.519 58.000 -0.253 0.000 1.239 84 F CB -0.975 37.979 39.000 -0.076 0.000 0.991 84 F HN -0.140 nan 8.300 nan 0.000 0.474 85 K N 0.130 120.447 120.400 -0.138 0.000 2.103 85 K HA -0.105 4.236 4.320 0.034 0.000 0.204 85 K C 2.348 178.904 176.600 -0.074 0.000 1.052 85 K CA 1.346 57.533 56.287 -0.167 0.000 0.945 85 K CB -0.449 31.875 32.500 -0.294 0.000 0.722 85 K HN 0.280 nan 8.250 nan 0.000 0.443 86 S N 1.264 116.842 115.700 -0.203 0.000 2.402 86 S HA -0.177 4.314 4.470 0.034 0.000 0.233 86 S C 2.081 176.564 174.600 -0.194 0.000 1.030 86 S CA 1.258 59.340 58.200 -0.197 0.000 1.003 86 S CB -0.234 62.823 63.200 -0.238 0.000 0.813 86 S HN 0.292 nan 8.310 nan 0.000 0.477 87 A N 0.977 123.624 122.820 -0.288 0.000 2.206 87 A HA 0.383 4.723 4.320 0.034 0.000 0.211 87 A C 1.062 178.659 177.584 0.020 0.000 1.158 87 A CA 0.217 52.148 52.037 -0.178 0.000 0.761 87 A CB -0.337 18.492 19.000 -0.285 0.000 0.801 87 A HN 0.529 nan 8.150 nan 0.000 0.473 88 M N -0.097 119.561 119.600 0.096 0.000 2.247 88 M HA 0.224 4.724 4.480 0.034 0.000 0.326 88 M C -1.678 174.697 176.300 0.126 0.000 1.134 88 M CA -2.409 53.014 55.300 0.205 0.000 1.136 88 M CB 0.114 32.983 32.600 0.449 0.000 1.454 88 M HN -0.053 nan 8.290 nan 0.000 0.467 89 P HA -0.001 nan 4.420 nan 0.000 0.236 89 P C 0.473 177.881 177.300 0.180 0.000 1.177 89 P CA 0.936 64.171 63.100 0.226 0.000 0.773 89 P CB 0.210 31.951 31.700 0.067 0.000 0.878 90 E N 0.410 120.670 120.200 0.099 0.000 2.160 90 E HA 0.100 4.470 4.350 0.034 0.000 0.195 90 E C 1.398 178.035 176.600 0.062 0.000 0.991 90 E CA 1.335 57.778 56.400 0.072 0.000 0.810 90 E CB -0.743 28.989 29.700 0.053 0.000 0.742 90 E HN 0.343 nan 8.360 nan 0.000 0.466 91 G N -0.685 108.153 108.800 0.063 0.000 2.610 91 G HA2 -0.053 3.928 3.960 0.034 0.000 0.304 91 G HA3 -0.053 3.928 3.960 0.034 0.000 0.304 91 G C -1.141 173.815 174.900 0.093 0.000 1.309 91 G CA -0.547 44.547 45.100 -0.010 0.000 0.906 91 G HN 0.302 nan 8.290 nan 0.000 0.521 92 Y N -3.304 117.063 120.300 0.112 0.000 2.597 92 Y HA 0.762 5.326 4.550 0.023 0.000 0.340 92 Y C -0.340 175.667 175.900 0.178 0.000 1.097 92 Y CA -1.617 56.586 58.100 0.171 0.000 1.037 92 Y CB 1.131 39.752 38.460 0.269 0.000 1.305 92 Y HN 0.778 nan 8.280 nan 0.000 0.463 93 V N 2.859 123.026 119.914 0.422 0.000 2.407 93 V HA 0.351 4.491 4.120 0.034 0.000 0.278 93 V C -0.505 175.830 176.094 0.402 0.000 1.037 93 V CA -0.460 62.028 62.300 0.313 0.000 0.900 93 V CB 1.234 33.172 31.823 0.192 0.000 0.983 93 V HN 0.835 nan 8.190 nan 0.000 0.459 94 Q N 4.267 124.293 119.800 0.377 0.000 2.333 94 Q HA 0.476 4.837 4.340 0.034 0.000 0.265 94 Q C -0.835 175.296 176.000 0.220 0.000 0.989 94 Q CA -0.465 55.543 55.803 0.342 0.000 0.842 94 Q CB 1.355 30.351 28.738 0.430 0.000 1.262 94 Q HN 0.789 nan 8.270 nan 0.000 0.451 95 E N 3.599 123.904 120.200 0.176 0.000 2.212 95 E HA 0.557 4.927 4.350 0.034 0.000 0.268 95 E C -0.960 175.712 176.600 0.120 0.000 0.902 95 E CA -0.841 55.635 56.400 0.126 0.000 0.779 95 E CB 2.183 31.943 29.700 0.100 0.000 1.172 95 E HN 0.453 nan 8.360 nan 0.000 0.409 96 R N 0.820 121.375 120.500 0.090 0.000 2.808 96 R HA 0.519 4.880 4.340 0.034 0.000 0.272 96 R C -1.023 175.282 176.300 0.008 0.000 0.995 96 R CA -0.856 55.285 56.100 0.068 0.000 0.917 96 R CB 2.411 32.752 30.300 0.068 0.000 1.217 96 R HN 0.388 nan 8.270 nan 0.000 0.471 97 T N 2.445 116.981 114.554 -0.030 0.000 2.786 97 T HA 0.467 4.837 4.350 0.034 0.000 0.283 97 T C 0.015 174.539 174.700 -0.292 0.000 0.992 97 T CA -0.514 61.456 62.100 -0.215 0.000 0.954 97 T CB 0.752 69.426 68.868 -0.324 0.000 0.934 97 T HN 0.312 nan 8.240 nan 0.000 0.440 98 I N 3.695 124.035 120.570 -0.384 0.000 2.307 98 I HA 0.350 4.540 4.170 0.034 0.000 0.289 98 I C -0.676 175.079 176.117 -0.603 0.000 1.021 98 I CA -0.685 60.269 61.300 -0.577 0.000 1.224 98 I CB 0.532 38.129 38.000 -0.672 0.000 1.376 98 I HN 0.535 nan 8.210 nan 0.000 0.470 99 F N 6.246 125.976 119.950 -0.366 0.000 2.375 99 F HA 0.332 4.881 4.527 0.036 0.000 0.362 99 F C 0.095 175.666 175.800 -0.383 0.000 1.129 99 F CA -0.341 57.505 58.000 -0.256 0.000 1.154 99 F CB 0.136 39.055 39.000 -0.134 0.000 1.205 99 F HN 0.253 nan 8.300 nan 0.000 0.513 100 F N 2.985 122.888 119.950 -0.078 0.000 2.471 100 F HA 0.205 4.735 4.527 0.005 0.000 0.365 100 F C 0.757 176.536 175.800 -0.035 0.000 1.095 100 F CA -0.772 57.194 58.000 -0.057 0.000 1.174 100 F CB 0.470 39.428 39.000 -0.070 0.000 1.105 100 F HN 0.265 nan 8.300 nan 0.000 0.535 101 K N 3.863 124.319 120.400 0.094 0.000 2.491 101 K HA -0.074 4.266 4.320 0.034 0.000 0.279 101 K C 0.356 176.992 176.600 0.060 0.000 1.026 101 K CA 0.598 56.917 56.287 0.054 0.000 1.070 101 K CB -0.072 32.449 32.500 0.034 0.000 0.887 101 K HN 0.663 nan 8.250 nan 0.000 0.481 102 D N 1.613 122.028 120.400 0.025 0.000 3.012 102 D HA -0.227 4.433 4.640 0.034 0.000 0.222 102 D C -0.306 175.995 176.300 0.002 0.000 1.167 102 D CA 1.441 55.448 54.000 0.012 0.000 0.854 102 D CB -0.543 40.269 40.800 0.019 0.000 1.107 102 D HN 0.712 nan 8.370 nan 0.000 0.421 103 D N -1.973 118.416 120.400 -0.018 0.000 3.057 103 D HA 0.539 5.200 4.640 0.034 0.000 0.328 103 D C 0.629 176.738 176.300 -0.318 0.000 1.317 103 D CA 0.284 54.219 54.000 -0.107 0.000 0.973 103 D CB 0.647 41.439 40.800 -0.012 0.000 1.424 103 D HN -0.004 nan 8.370 nan 0.000 0.569 104 G N -0.809 107.454 108.800 -0.894 0.000 2.494 104 G HA2 0.498 4.478 3.960 0.034 0.000 0.270 104 G HA3 0.498 4.478 3.960 0.034 0.000 0.270 104 G C -0.517 173.821 174.900 -0.936 0.000 1.423 104 G CA -0.247 44.046 45.100 -1.346 0.000 1.055 104 G HN 0.675 nan 8.290 nan 0.000 0.536 105 N N -2.950 115.359 118.700 -0.652 0.000 2.284 105 N HA 0.466 5.226 4.740 0.034 0.000 0.289 105 N C -1.847 173.839 175.510 0.294 0.000 1.179 105 N CA -0.833 52.140 53.050 -0.128 0.000 0.774 105 N CB 1.592 39.856 38.487 -0.371 0.000 1.548 105 N HN 0.323 nan 8.380 nan 0.000 0.473 106 Y N 0.144 120.587 120.300 0.239 0.000 2.342 106 Y HA 0.482 5.032 4.550 -0.001 0.000 0.334 106 Y C 0.046 175.917 175.900 -0.049 0.000 1.067 106 Y CA -0.989 57.201 58.100 0.150 0.000 1.128 106 Y CB 1.464 40.043 38.460 0.197 0.000 1.200 106 Y HN 0.386 nan 8.280 nan 0.000 0.464 107 K N 2.073 122.543 120.400 0.116 0.000 2.323 107 K HA 0.556 4.896 4.320 0.034 0.000 0.259 107 K C -0.601 176.013 176.600 0.023 0.000 0.947 107 K CA -0.699 55.601 56.287 0.022 0.000 0.819 107 K CB 1.804 34.299 32.500 -0.009 0.000 1.109 107 K HN 0.758 nan 8.250 nan 0.000 0.429 108 T N 0.012 114.581 114.554 0.025 0.000 2.893 108 T HA 0.511 4.882 4.350 0.034 0.000 0.291 108 T C -0.594 174.130 174.700 0.040 0.000 1.028 108 T CA -1.018 61.093 62.100 0.018 0.000 0.995 108 T CB 1.971 70.854 68.868 0.026 0.000 1.051 108 T HN 0.537 nan 8.240 nan 0.000 0.470 109 R N 1.184 121.706 120.500 0.037 0.000 2.502 109 R HA 0.696 5.056 4.340 0.034 0.000 0.300 109 R C -1.546 174.796 176.300 0.069 0.000 0.984 109 R CA -0.634 55.503 56.100 0.061 0.000 0.882 109 R CB 1.623 31.952 30.300 0.047 0.000 1.180 109 R HN 0.995 nan 8.270 nan 0.000 0.444 110 A N 3.845 126.727 122.820 0.104 0.000 2.371 110 A HA 0.473 4.814 4.320 0.034 0.000 0.311 110 A C -1.090 176.561 177.584 0.111 0.000 1.068 110 A CA -0.733 51.370 52.037 0.109 0.000 0.744 110 A CB 1.525 20.612 19.000 0.145 0.000 1.239 110 A HN 0.753 nan 8.150 nan 0.000 0.435 111 E N 1.206 121.446 120.200 0.068 0.000 2.133 111 E HA 0.492 4.862 4.350 0.034 0.000 0.274 111 E C -1.238 175.337 176.600 -0.042 0.000 0.930 111 E CA -0.641 55.777 56.400 0.030 0.000 0.770 111 E CB 2.151 31.869 29.700 0.030 0.000 1.104 111 E HN 0.360 nan 8.360 nan 0.000 0.403 112 V N 4.413 124.216 119.914 -0.185 0.000 2.384 112 V HA 0.450 4.591 4.120 0.034 0.000 0.287 112 V C -0.157 175.719 176.094 -0.363 0.000 1.020 112 V CA -0.535 61.561 62.300 -0.340 0.000 0.850 112 V CB 0.905 32.341 31.823 -0.645 0.000 0.987 112 V HN 0.710 nan 8.190 nan 0.000 0.436 113 K N 3.341 123.601 120.400 -0.233 0.000 2.658 113 K HA 0.559 4.900 4.320 0.034 0.000 0.293 113 K C -1.581 174.913 176.600 -0.176 0.000 1.026 113 K CA -0.940 55.256 56.287 -0.151 0.000 0.871 113 K CB 1.190 33.666 32.500 -0.041 0.000 1.524 113 K HN 0.188 nan 8.250 nan 0.000 0.400 114 F N 1.538 121.476 119.950 -0.021 0.000 2.429 114 F HA 0.221 4.774 4.527 0.043 0.000 0.348 114 F C 0.406 176.197 175.800 -0.014 0.000 1.109 114 F CA 0.239 58.226 58.000 -0.022 0.000 1.232 114 F CB 0.944 39.914 39.000 -0.050 0.000 1.157 114 F HN 0.317 nan 8.300 nan 0.000 0.564 115 E N 2.815 123.124 120.200 0.181 0.000 2.255 115 E HA 0.351 4.722 4.350 0.034 0.000 0.245 115 E C 0.709 177.384 176.600 0.125 0.000 0.909 115 E CA 0.016 56.485 56.400 0.116 0.000 0.747 115 E CB 1.105 30.842 29.700 0.061 0.000 1.215 115 E HN 0.816 nan 8.360 nan 0.000 0.424 116 G N 4.609 113.471 108.800 0.104 0.000 2.591 116 G HA2 -0.367 3.613 3.960 0.034 0.000 0.298 116 G HA3 -0.367 3.613 3.960 0.034 0.000 0.298 116 G C 0.559 175.518 174.900 0.098 0.000 1.195 116 G CA 0.471 45.609 45.100 0.063 0.000 0.989 116 G HN 0.509 nan 8.290 nan 0.000 0.551 117 D N 1.210 121.661 120.400 0.085 0.000 2.347 117 D HA 0.170 4.831 4.640 0.034 0.000 0.213 117 D C 1.192 177.648 176.300 0.261 0.000 0.985 117 D CA 1.204 55.269 54.000 0.108 0.000 0.879 117 D CB -0.055 40.769 40.800 0.041 0.000 0.919 117 D HN 0.342 nan 8.370 nan 0.000 0.526 118 T N 2.127 116.814 114.554 0.223 0.000 2.771 118 T HA 0.178 4.549 4.350 0.034 0.000 0.291 118 T C 0.113 174.843 174.700 0.049 0.000 0.954 118 T CA -0.589 61.593 62.100 0.137 0.000 1.045 118 T CB 1.654 70.558 68.868 0.061 0.000 0.917 118 T HN -0.080 nan 8.240 nan 0.000 0.484 119 L N 5.924 127.092 121.223 -0.093 0.000 2.281 119 L HA 0.500 4.860 4.340 0.034 0.000 0.285 119 L C -0.852 175.943 176.870 -0.125 0.000 1.074 119 L CA -0.149 54.463 54.840 -0.379 0.000 0.817 119 L CB 0.400 42.284 42.059 -0.291 0.000 1.168 119 L HN 0.379 nan 8.230 nan 0.000 0.434 120 V N 5.280 125.109 119.914 -0.141 0.000 2.555 120 V HA 0.426 4.567 4.120 0.034 0.000 0.302 120 V C -0.177 175.900 176.094 -0.028 0.000 1.038 120 V CA -0.854 61.420 62.300 -0.042 0.000 0.887 120 V CB 1.953 33.764 31.823 -0.021 0.000 0.991 120 V HN 0.801 nan 8.190 nan 0.000 0.434 121 N N 3.710 122.433 118.700 0.038 0.000 2.623 121 N HA 0.352 5.113 4.740 0.034 0.000 0.256 121 N C -0.614 174.956 175.510 0.099 0.000 1.045 121 N CA -0.531 52.566 53.050 0.078 0.000 0.863 121 N CB 0.867 39.446 38.487 0.153 0.000 1.182 121 N HN 0.600 nan 8.380 nan 0.000 0.523 122 R N 3.366 123.906 120.500 0.068 0.000 2.229 122 R HA 0.519 4.879 4.340 0.034 0.000 0.328 122 R C -0.236 176.109 176.300 0.075 0.000 1.009 122 R CA -0.402 55.740 56.100 0.071 0.000 0.864 122 R CB 1.088 31.415 30.300 0.045 0.000 1.085 122 R HN 0.459 nan 8.270 nan 0.000 0.453 123 I N 1.950 122.570 120.570 0.084 0.000 2.569 123 I HA 0.286 4.477 4.170 0.034 0.000 0.296 123 I C -0.210 175.913 176.117 0.010 0.000 1.028 123 I CA -0.933 60.404 61.300 0.062 0.000 1.082 123 I CB 2.244 40.294 38.000 0.085 0.000 1.264 123 I HN 0.502 nan 8.210 nan 0.000 0.429 124 E N 6.376 126.569 120.200 -0.012 0.000 2.222 124 E HA 0.724 5.094 4.350 0.034 0.000 0.267 124 E C -1.224 175.328 176.600 -0.080 0.000 0.884 124 E CA -0.864 55.502 56.400 -0.056 0.000 0.764 124 E CB 3.136 32.814 29.700 -0.038 0.000 1.169 124 E HN 0.431 nan 8.360 nan 0.000 0.413 125 L N 2.034 123.168 121.223 -0.149 0.000 2.410 125 L HA 0.607 4.967 4.340 0.034 0.000 0.270 125 L C -1.613 175.152 176.870 -0.174 0.000 0.983 125 L CA -0.818 53.914 54.840 -0.179 0.000 0.822 125 L CB 1.704 43.590 42.059 -0.289 0.000 1.285 125 L HN 0.406 nan 8.230 nan 0.000 0.409 126 K N 2.790 123.137 120.400 -0.089 0.000 2.507 126 K HA 0.707 5.048 4.320 0.034 0.000 0.252 126 K C -0.696 175.958 176.600 0.091 0.000 0.943 126 K CA -0.301 55.969 56.287 -0.027 0.000 0.808 126 K CB 2.097 34.593 32.500 -0.007 0.000 1.142 126 K HN 0.679 nan 8.250 nan 0.000 0.426 127 G N 4.294 113.193 108.800 0.164 0.000 2.416 127 G HA2 0.678 4.659 3.960 0.034 0.000 0.324 127 G HA3 0.678 4.659 3.960 0.034 0.000 0.324 127 G C -0.653 174.503 174.900 0.427 0.000 1.194 127 G CA -0.687 44.707 45.100 0.491 0.000 0.922 127 G HN 0.660 nan 8.290 nan 0.000 0.467 128 I N -1.400 119.414 120.570 0.407 0.000 3.074 128 I HA 0.733 4.923 4.170 0.034 0.000 0.310 128 I C -0.302 175.856 176.117 0.069 0.000 1.153 128 I CA -1.054 60.381 61.300 0.226 0.000 0.993 128 I CB 2.493 40.544 38.000 0.086 0.000 1.237 128 I HN 0.562 nan 8.210 nan 0.000 0.443 129 D N 0.933 121.361 120.400 0.046 0.000 2.981 129 D HA -0.194 4.467 4.640 0.034 0.000 0.223 129 D C -0.814 175.385 176.300 -0.168 0.000 1.151 129 D CA 0.972 54.932 54.000 -0.066 0.000 0.827 129 D CB -0.991 39.731 40.800 -0.131 0.000 1.101 129 D HN 0.431 nan 8.370 nan 0.000 0.426 130 F N 0.880 120.831 119.950 0.001 0.000 2.418 130 F HA 0.273 4.819 4.527 0.031 0.000 0.341 130 F C 1.370 177.160 175.800 -0.017 0.000 1.120 130 F CA -0.054 57.929 58.000 -0.028 0.000 1.232 130 F CB 0.704 39.673 39.000 -0.052 0.000 1.175 130 F HN -0.294 nan 8.300 nan 0.000 0.569 131 K N 2.829 123.308 120.400 0.131 0.000 2.297 131 K HA 0.081 4.421 4.320 0.034 0.000 0.286 131 K C 0.789 177.443 176.600 0.090 0.000 1.053 131 K CA -0.562 55.775 56.287 0.082 0.000 0.940 131 K CB 1.001 33.526 32.500 0.042 0.000 1.019 131 K HN 0.521 nan 8.250 nan 0.000 0.475 132 E N 2.161 122.407 120.200 0.076 0.000 2.108 132 E HA -0.228 4.142 4.350 0.034 0.000 0.203 132 E C 0.567 177.189 176.600 0.036 0.000 1.022 132 E CA 1.854 58.292 56.400 0.063 0.000 0.823 132 E CB -0.076 29.660 29.700 0.060 0.000 0.744 132 E HN 0.715 nan 8.360 nan 0.000 0.456 133 D N -0.812 119.607 120.400 0.031 0.000 2.525 133 D HA 0.211 4.871 4.640 0.034 0.000 0.229 133 D C 0.769 177.080 176.300 0.018 0.000 1.202 133 D CA 0.000 54.013 54.000 0.021 0.000 0.828 133 D CB -0.129 40.684 40.800 0.022 0.000 1.008 133 D HN 0.048 nan 8.370 nan 0.000 0.493 134 G N -0.035 108.777 108.800 0.020 0.000 2.510 134 G HA2 0.053 4.033 3.960 0.034 0.000 0.280 134 G HA3 0.053 4.033 3.960 0.034 0.000 0.280 134 G C 0.865 175.762 174.900 -0.005 0.000 1.386 134 G CA -0.625 44.488 45.100 0.021 0.000 1.047 134 G HN 0.001 nan 8.290 nan 0.000 0.527 135 N N -0.960 117.739 118.700 -0.001 0.000 2.331 135 N HA -0.058 4.703 4.740 0.034 0.000 0.180 135 N C 1.969 177.410 175.510 -0.114 0.000 1.019 135 N CA 0.548 53.584 53.050 -0.024 0.000 0.881 135 N CB -0.015 38.484 38.487 0.021 0.000 0.972 135 N HN 0.293 nan 8.380 nan 0.000 0.435 136 I N 0.809 121.275 120.570 -0.173 0.000 2.272 136 I HA -0.043 4.147 4.170 0.034 0.000 0.235 136 I C 2.201 178.041 176.117 -0.462 0.000 1.071 136 I CA 0.596 61.671 61.300 -0.375 0.000 1.374 136 I CB -0.754 36.923 38.000 -0.538 0.000 1.121 136 I HN -0.046 nan 8.210 nan 0.000 0.420 137 L N 0.355 121.384 121.223 -0.323 0.000 2.191 137 L HA -0.125 4.236 4.340 0.034 0.000 0.212 137 L C 2.268 179.003 176.870 -0.224 0.000 1.103 137 L CA 1.372 56.031 54.840 -0.302 0.000 0.769 137 L CB -1.017 40.969 42.059 -0.122 0.000 0.908 137 L HN 0.436 nan 8.230 nan 0.000 0.438 138 G N -2.763 105.955 108.800 -0.137 0.000 2.744 138 G HA2 -0.114 3.866 3.960 0.034 0.000 0.211 138 G HA3 -0.114 3.866 3.960 0.034 0.000 0.211 138 G C 0.338 175.266 174.900 0.046 0.000 1.143 138 G CA -0.199 44.888 45.100 -0.021 0.000 0.788 138 G HN 0.576 nan 8.290 nan 0.000 0.534 139 H N -0.359 118.655 119.070 -0.093 0.000 2.680 139 H HA -0.108 4.468 4.556 0.034 0.000 0.328 139 H C 0.600 175.908 175.328 -0.034 0.000 1.139 139 H CA 1.253 57.254 56.048 -0.079 0.000 1.124 139 H CB -1.137 28.576 29.762 -0.082 0.000 1.584 139 H HN 0.490 nan 8.280 nan 0.000 0.410 140 K N 0.723 121.138 120.400 0.024 0.000 2.373 140 K HA 0.266 4.607 4.320 0.034 0.000 0.202 140 K C 0.754 177.386 176.600 0.054 0.000 1.025 140 K CA 0.028 56.341 56.287 0.043 0.000 1.115 140 K CB 1.053 33.571 32.500 0.029 0.000 0.858 140 K HN 0.162 nan 8.250 nan 0.000 0.525 141 L N 1.472 122.726 121.223 0.052 0.000 2.343 141 L HA 0.292 4.653 4.340 0.034 0.000 0.275 141 L C 0.275 177.218 176.870 0.121 0.000 1.056 141 L CA -0.791 54.093 54.840 0.073 0.000 0.804 141 L CB 1.072 43.148 42.059 0.029 0.000 1.203 141 L HN 0.014 nan 8.230 nan 0.000 0.440 142 E N 0.410 120.689 120.200 0.131 0.000 2.366 142 E HA 0.008 4.379 4.350 0.034 0.000 0.266 142 E C -1.105 175.628 176.600 0.221 0.000 1.051 142 E CA -0.282 56.215 56.400 0.160 0.000 0.884 142 E CB 0.796 30.573 29.700 0.129 0.000 1.006 142 E HN 0.347 nan 8.360 nan 0.000 0.417 143 Y N 4.877 125.244 120.300 0.110 0.000 2.570 143 Y HA 0.081 4.661 4.550 0.049 0.000 0.336 143 Y C -0.780 175.205 175.900 0.142 0.000 1.284 143 Y CA -0.161 58.017 58.100 0.131 0.000 1.761 143 Y CB -0.856 37.661 38.460 0.096 0.000 1.724 143 Y HN 0.490 nan 8.280 nan 0.000 0.455 144 N N 1.133 119.848 118.700 0.025 0.000 3.308 144 N HA 0.395 5.155 4.740 0.034 0.000 0.276 144 N C -2.358 173.269 175.510 0.195 0.000 1.533 144 N CA -1.048 52.040 53.050 0.062 0.000 0.878 144 N CB 1.278 39.821 38.487 0.093 0.000 1.566 144 N HN 0.115 nan 8.380 nan 0.000 0.546 145 Y N -0.771 119.557 120.300 0.047 0.000 2.424 145 Y HA 0.426 5.041 4.550 0.108 0.000 0.323 145 Y C -1.479 174.470 175.900 0.080 0.000 1.174 145 Y CA -0.725 57.436 58.100 0.102 0.000 1.060 145 Y CB 1.600 40.116 38.460 0.094 0.000 1.314 145 Y HN 0.603 nan 8.280 nan 0.000 0.439 146 N N 1.734 120.373 118.700 -0.101 0.000 2.476 146 N HA 0.352 5.113 4.740 0.034 0.000 0.275 146 N C -0.831 174.599 175.510 -0.134 0.000 1.190 146 N CA -0.526 52.443 53.050 -0.135 0.000 0.977 146 N CB 1.507 39.821 38.487 -0.288 0.000 1.200 146 N HN 0.457 nan 8.380 nan 0.000 0.515 147 S N 0.114 115.697 115.700 -0.194 0.000 2.548 147 S HA 0.233 4.723 4.470 0.034 0.000 0.277 147 S C -0.534 173.815 174.600 -0.418 0.000 1.315 147 S CA -0.174 57.948 58.200 -0.131 0.000 1.050 147 S CB 0.013 63.188 63.200 -0.041 0.000 0.918 147 S HN 0.451 nan 8.310 nan 0.000 0.497 148 H N 0.722 119.826 119.070 0.057 0.000 2.946 148 H HA 0.459 5.039 4.556 0.040 0.000 0.365 148 H C -0.675 174.631 175.328 -0.036 0.000 1.197 148 H CA -0.847 55.193 56.048 -0.013 0.000 1.131 148 H CB 1.169 30.891 29.762 -0.066 0.000 1.849 148 H HN 0.552 nan 8.280 nan 0.000 0.555 149 N N -0.135 118.574 118.700 0.016 0.000 2.370 149 N HA 0.549 5.309 4.740 0.034 0.000 0.303 149 N C -1.450 173.826 175.510 -0.390 0.000 1.103 149 N CA -0.739 52.188 53.050 -0.205 0.000 0.848 149 N CB 2.367 40.567 38.487 -0.478 0.000 1.235 149 N HN 0.064 nan 8.380 nan 0.000 0.496 150 V N 2.742 122.362 119.914 -0.490 0.000 2.407 150 V HA 0.279 4.419 4.120 0.034 0.000 0.291 150 V C -1.225 174.623 176.094 -0.410 0.000 1.018 150 V CA -0.646 61.373 62.300 -0.470 0.000 0.842 150 V CB 0.334 31.890 31.823 -0.445 0.000 0.996 150 V HN 0.594 nan 8.190 nan 0.000 0.426 151 Y N 5.153 125.496 120.300 0.071 0.000 2.367 151 Y HA 0.569 5.141 4.550 0.036 0.000 0.342 151 Y C 0.347 176.256 175.900 0.015 0.000 0.979 151 Y CA -0.468 57.664 58.100 0.053 0.000 1.161 151 Y CB 0.954 39.437 38.460 0.038 0.000 1.155 151 Y HN 0.446 nan 8.280 nan 0.000 0.503 152 I N 5.962 126.522 120.570 -0.017 0.000 2.359 152 I HA 0.463 4.653 4.170 0.034 0.000 0.294 152 I C -0.180 175.891 176.117 -0.076 0.000 0.987 152 I CA -0.620 60.622 61.300 -0.098 0.000 1.225 152 I CB 0.975 38.787 38.000 -0.314 0.000 1.366 152 I HN 0.581 nan 8.210 nan 0.000 0.466 153 M N 4.479 124.065 119.600 -0.024 0.000 2.550 153 M HA 0.771 5.272 4.480 0.034 0.000 0.292 153 M C -0.865 175.411 176.300 -0.040 0.000 1.221 153 M CA -0.897 54.398 55.300 -0.008 0.000 0.873 153 M CB 2.007 34.619 32.600 0.021 0.000 1.727 153 M HN 0.462 nan 8.290 nan 0.000 0.459 154 A N 0.989 123.795 122.820 -0.023 0.000 2.462 154 A HA 0.310 4.650 4.320 0.034 0.000 0.243 154 A C -0.567 176.986 177.584 -0.051 0.000 1.076 154 A CA 0.127 52.133 52.037 -0.052 0.000 0.773 154 A CB 0.025 19.020 19.000 -0.008 0.000 1.010 154 A HN 0.816 nan 8.150 nan 0.000 0.493 155 D N 1.465 121.816 120.400 -0.082 0.000 2.432 155 D HA 0.327 4.987 4.640 0.034 0.000 0.265 155 D C 0.707 176.983 176.300 -0.041 0.000 1.160 155 D CA -0.395 53.575 54.000 -0.050 0.000 0.911 155 D CB 0.843 41.609 40.800 -0.057 0.000 1.052 155 D HN 0.432 nan 8.370 nan 0.000 0.508 156 K N 1.069 121.458 120.400 -0.017 0.000 2.057 156 K HA -0.171 4.170 4.320 0.034 0.000 0.207 156 K C 2.216 178.817 176.600 0.002 0.000 1.049 156 K CA 1.383 57.668 56.287 -0.004 0.000 0.931 156 K CB 0.165 32.669 32.500 0.006 0.000 0.714 156 K HN 0.443 nan 8.250 nan 0.000 0.440 157 Q N 0.925 120.726 119.800 0.003 0.000 2.197 157 Q HA -0.194 4.166 4.340 0.034 0.000 0.207 157 Q C 0.614 176.620 176.000 0.009 0.000 0.984 157 Q CA 1.398 57.205 55.803 0.007 0.000 0.869 157 Q CB -0.287 28.455 28.738 0.007 0.000 0.906 157 Q HN 0.294 nan 8.270 nan 0.000 0.426 158 K N 1.103 121.504 120.400 0.001 0.000 2.446 158 K HA 0.075 4.416 4.320 0.034 0.000 0.203 158 K C -0.042 176.565 176.600 0.012 0.000 1.027 158 K CA 0.017 56.308 56.287 0.007 0.000 1.166 158 K CB -0.129 32.370 32.500 -0.001 0.000 0.869 158 K HN 0.157 nan 8.250 nan 0.000 0.504 159 N N 1.219 119.928 118.700 0.016 0.000 2.708 159 N HA -0.216 4.545 4.740 0.034 0.000 0.251 159 N C -0.311 175.220 175.510 0.035 0.000 1.017 159 N CA 1.113 54.187 53.050 0.039 0.000 0.742 159 N CB -0.809 37.719 38.487 0.067 0.000 0.943 159 N HN 0.540 nan 8.380 nan 0.000 0.539 160 G N -1.129 107.616 108.800 -0.091 0.000 2.793 160 G HA2 0.648 4.628 3.960 0.034 0.000 0.248 160 G HA3 0.648 4.628 3.960 0.034 0.000 0.248 160 G C -0.915 173.682 174.900 -0.506 0.000 1.198 160 G CA -0.303 44.587 45.100 -0.350 0.000 0.865 160 G HN 0.713 nan 8.290 nan 0.000 0.534 161 I N -2.210 117.983 120.570 -0.629 0.000 2.730 161 I HA 0.791 4.981 4.170 0.034 0.000 0.298 161 I C -1.016 174.975 176.117 -0.209 0.000 1.089 161 I CA -1.131 59.900 61.300 -0.448 0.000 1.041 161 I CB 2.568 40.183 38.000 -0.642 0.000 1.235 161 I HN 0.356 nan 8.210 nan 0.000 0.423 162 K N 4.070 124.414 120.400 -0.094 0.000 2.203 162 K HA 0.860 5.200 4.320 0.034 0.000 0.251 162 K C -1.399 175.228 176.600 0.045 0.000 0.944 162 K CA -1.028 55.260 56.287 0.002 0.000 0.829 162 K CB 2.852 35.372 32.500 0.032 0.000 1.125 162 K HN 0.453 nan 8.250 nan 0.000 0.430 163 V N 1.627 121.604 119.914 0.106 0.000 2.760 163 V HA 0.394 4.535 4.120 0.034 0.000 0.309 163 V C -0.799 175.383 176.094 0.147 0.000 1.077 163 V CA -0.929 61.474 62.300 0.172 0.000 0.910 163 V CB 1.831 33.805 31.823 0.251 0.000 1.008 163 V HN 0.919 nan 8.190 nan 0.000 0.424 164 N N 3.438 122.226 118.700 0.146 0.000 2.284 164 N HA 0.802 5.562 4.740 0.034 0.000 0.289 164 N C -1.677 173.918 175.510 0.141 0.000 1.179 164 N CA -0.305 52.697 53.050 -0.080 0.000 0.774 164 N CB 3.270 41.583 38.487 -0.290 0.000 1.548 164 N HN 0.686 nan 8.380 nan 0.000 0.473 165 F N -0.984 118.873 119.950 -0.156 0.000 2.804 165 F HA 0.418 4.934 4.527 -0.020 0.000 0.320 165 F C -2.145 173.574 175.800 -0.135 0.000 1.135 165 F CA -1.043 56.905 58.000 -0.086 0.000 0.947 165 F CB 0.740 39.698 39.000 -0.070 0.000 1.260 165 F HN 0.211 nan 8.300 nan 0.000 0.447 166 K N 3.512 123.966 120.400 0.090 0.000 2.244 166 K HA 0.662 5.003 4.320 0.034 0.000 0.260 166 K C -1.272 175.265 176.600 -0.104 0.000 0.951 166 K CA -0.899 55.366 56.287 -0.037 0.000 0.826 166 K CB 2.139 34.626 32.500 -0.021 0.000 1.108 166 K HN 0.493 nan 8.250 nan 0.000 0.433 167 I N 3.316 123.735 120.570 -0.252 0.000 2.377 167 I HA 0.316 4.507 4.170 0.034 0.000 0.293 167 I C -0.009 175.891 176.117 -0.362 0.000 0.987 167 I CA -0.687 60.274 61.300 -0.566 0.000 1.185 167 I CB 1.512 39.156 38.000 -0.594 0.000 1.341 167 I HN 0.479 nan 8.210 nan 0.000 0.455 168 R N 5.457 125.846 120.500 -0.186 0.000 2.246 168 R HA 0.370 4.730 4.340 0.034 0.000 0.332 168 R C -0.626 175.572 176.300 -0.170 0.000 0.974 168 R CA -0.718 55.315 56.100 -0.112 0.000 0.837 168 R CB 1.041 31.348 30.300 0.012 0.000 1.145 168 R HN 0.476 nan 8.270 nan 0.000 0.467 169 H N 2.031 121.105 119.070 0.007 0.000 2.580 169 H HA 0.141 4.694 4.556 -0.006 0.000 0.322 169 H C 0.013 175.359 175.328 0.029 0.000 1.082 169 H CA -0.469 55.584 56.048 0.008 0.000 1.383 169 H CB 0.895 30.709 29.762 0.086 0.000 1.450 169 H HN 0.329 nan 8.280 nan 0.000 0.505 170 N N 3.394 122.181 118.700 0.145 0.000 2.468 170 N HA 0.078 4.839 4.740 0.034 0.000 0.265 170 N C 0.361 175.938 175.510 0.111 0.000 1.199 170 N CA 0.127 53.239 53.050 0.103 0.000 0.928 170 N CB 0.879 39.413 38.487 0.078 0.000 1.059 170 N HN 0.450 nan 8.380 nan 0.000 0.467 171 I N 1.215 121.839 120.570 0.090 0.000 2.488 171 I HA 0.049 4.239 4.170 0.034 0.000 0.299 171 I C 1.870 178.027 176.117 0.067 0.000 0.984 171 I CA -0.564 60.783 61.300 0.079 0.000 1.250 171 I CB 1.354 39.395 38.000 0.068 0.000 1.389 171 I HN 0.600 nan 8.210 nan 0.000 0.488 172 E N 2.909 123.147 120.200 0.063 0.000 2.265 172 E HA -0.252 4.119 4.350 0.034 0.000 0.196 172 E C 0.698 177.326 176.600 0.046 0.000 0.996 172 E CA 1.349 57.783 56.400 0.058 0.000 0.832 172 E CB -0.173 29.561 29.700 0.057 0.000 0.756 172 E HN 0.783 nan 8.360 nan 0.000 0.491 173 D N -0.146 120.279 120.400 0.042 0.000 2.349 173 D HA 0.053 4.714 4.640 0.034 0.000 0.224 173 D C 1.367 177.687 176.300 0.033 0.000 1.029 173 D CA 0.750 54.771 54.000 0.035 0.000 0.879 173 D CB 0.387 41.205 40.800 0.031 0.000 0.906 173 D HN 0.384 nan 8.370 nan 0.000 0.528 174 G N -0.925 107.898 108.800 0.038 0.000 2.213 174 G HA2 -0.279 3.701 3.960 0.034 0.000 0.236 174 G HA3 -0.279 3.701 3.960 0.034 0.000 0.236 174 G C 0.525 175.445 174.900 0.033 0.000 0.991 174 G CA 0.330 45.450 45.100 0.034 0.000 0.629 174 G HN 0.603 nan 8.290 nan 0.000 0.517 175 S N -0.873 114.849 115.700 0.036 0.000 2.546 175 S HA 0.774 5.265 4.470 0.034 0.000 0.265 175 S C 0.365 174.994 174.600 0.047 0.000 1.190 175 S CA 0.673 58.895 58.200 0.037 0.000 1.014 175 S CB 1.119 64.340 63.200 0.035 0.000 1.087 175 S HN 1.781 nan 8.310 nan 0.000 0.525 176 V N 0.733 120.677 119.914 0.051 0.000 2.851 176 V HA 0.655 4.795 4.120 0.034 0.000 0.307 176 V C -1.298 174.843 176.094 0.078 0.000 1.129 176 V CA -0.954 61.384 62.300 0.063 0.000 0.932 176 V CB 1.434 33.282 31.823 0.040 0.000 1.024 176 V HN 0.745 nan 8.190 nan 0.000 0.426 177 Q N 3.983 123.857 119.800 0.124 0.000 2.390 177 Q HA 0.571 4.932 4.340 0.034 0.000 0.249 177 Q C -0.970 175.114 176.000 0.140 0.000 0.996 177 Q CA -0.244 55.661 55.803 0.169 0.000 0.899 177 Q CB 1.015 29.913 28.738 0.267 0.000 1.216 177 Q HN 0.886 nan 8.270 nan 0.000 0.465 178 L N 3.046 124.313 121.223 0.075 0.000 2.360 178 L HA 0.537 4.898 4.340 0.034 0.000 0.276 178 L C -0.098 176.734 176.870 -0.063 0.000 1.121 178 L CA -0.718 54.118 54.840 -0.007 0.000 0.845 178 L CB 0.870 42.919 42.059 -0.016 0.000 1.143 178 L HN 0.718 nan 8.230 nan 0.000 0.452 179 A N 3.697 126.403 122.820 -0.190 0.000 2.316 179 A HA 0.271 4.612 4.320 0.034 0.000 0.324 179 A C -0.386 177.032 177.584 -0.277 0.000 1.375 179 A CA -0.646 51.116 52.037 -0.459 0.000 0.882 179 A CB 0.184 18.804 19.000 -0.633 0.000 1.152 179 A HN 0.662 nan 8.150 nan 0.000 0.512 180 D N 2.025 122.281 120.400 -0.240 0.000 2.325 180 D HA 0.197 4.858 4.640 0.034 0.000 0.251 180 D C -0.681 175.498 176.300 -0.202 0.000 1.196 180 D CA 0.529 54.452 54.000 -0.129 0.000 0.866 180 D CB 0.490 41.316 40.800 0.043 0.000 1.101 180 D HN 0.572 nan 8.370 nan 0.000 0.476 181 H N 2.169 120.915 119.070 -0.541 0.000 2.488 181 H HA 0.277 4.833 4.556 0.000 0.000 0.322 181 H C -0.763 174.196 175.328 -0.616 0.000 1.078 181 H CA -0.171 55.487 56.048 -0.651 0.000 1.260 181 H CB 0.491 29.398 29.762 -1.425 0.000 1.425 181 H HN 0.310 nan 8.280 nan 0.000 0.471 182 Y N 1.453 121.698 120.300 -0.091 0.000 2.376 182 Y HA 0.359 4.930 4.550 0.035 0.000 0.340 182 Y C 0.024 175.932 175.900 0.013 0.000 0.965 182 Y CA -0.659 57.440 58.100 -0.002 0.000 1.078 182 Y CB 1.870 40.378 38.460 0.081 0.000 1.193 182 Y HN 0.558 nan 8.280 nan 0.000 0.452 183 Q N 2.613 122.517 119.800 0.173 0.000 2.379 183 Q HA 0.547 4.907 4.340 0.034 0.000 0.278 183 Q C -1.893 174.189 176.000 0.137 0.000 1.068 183 Q CA -0.865 55.032 55.803 0.157 0.000 0.816 183 Q CB 2.410 31.264 28.738 0.193 0.000 1.387 183 Q HN 0.793 nan 8.270 nan 0.000 0.413 184 Q N 1.770 121.640 119.800 0.117 0.000 2.331 184 Q HA 0.499 4.860 4.340 0.034 0.000 0.272 184 Q C -1.697 174.349 176.000 0.076 0.000 1.062 184 Q CA -0.739 55.105 55.803 0.068 0.000 0.806 184 Q CB 2.207 30.981 28.738 0.060 0.000 1.312 184 Q HN 0.581 nan 8.270 nan 0.000 0.431 185 N N 0.359 119.054 118.700 -0.009 0.000 2.238 185 N HA 0.651 5.412 4.740 0.034 0.000 0.302 185 N C -1.640 173.855 175.510 -0.025 0.000 1.072 185 N CA -0.482 52.584 53.050 0.026 0.000 0.792 185 N CB 2.209 40.663 38.487 -0.056 0.000 1.425 185 N HN 0.534 nan 8.380 nan 0.000 0.478 186 T N -1.957 112.710 114.554 0.187 0.000 2.916 186 T HA 0.610 4.981 4.350 0.034 0.000 0.305 186 T C -3.098 171.833 174.700 0.384 0.000 1.119 186 T CA -1.915 60.319 62.100 0.225 0.000 1.008 186 T CB 2.115 71.067 68.868 0.140 0.000 1.129 186 T HN 0.118 nan 8.240 nan 0.000 0.480 187 P HA 0.381 nan 4.420 nan 0.000 0.272 187 P C 0.515 177.932 177.300 0.195 0.000 1.223 187 P CA -0.573 62.701 63.100 0.290 0.000 0.784 187 P CB 0.910 32.730 31.700 0.199 0.000 0.923 188 I N 0.094 120.759 120.570 0.158 0.000 2.494 188 I HA 0.039 4.229 4.170 0.034 0.000 0.250 188 I C 1.692 177.858 176.117 0.082 0.000 1.112 188 I CA 0.683 62.050 61.300 0.110 0.000 1.438 188 I CB -0.730 37.324 38.000 0.089 0.000 1.111 188 I HN 0.420 nan 8.210 nan 0.000 0.431 189 G N 0.162 109.005 108.800 0.073 0.000 2.716 189 G HA2 -0.121 3.860 3.960 0.034 0.000 0.251 189 G HA3 -0.121 3.860 3.960 0.034 0.000 0.251 189 G C -0.050 174.882 174.900 0.054 0.000 1.224 189 G CA 0.103 45.236 45.100 0.054 0.000 0.891 189 G HN 0.194 nan 8.290 nan 0.000 0.561 190 D N -1.271 119.153 120.400 0.041 0.000 2.363 190 D HA 0.201 4.862 4.640 0.034 0.000 0.214 190 D C 1.443 177.762 176.300 0.032 0.000 1.093 190 D CA 0.228 54.251 54.000 0.039 0.000 0.837 190 D CB -0.197 40.621 40.800 0.032 0.000 0.948 190 D HN 0.482 nan 8.370 nan 0.000 0.507 191 G N 0.960 109.777 108.800 0.027 0.000 2.606 191 G HA2 0.383 4.363 3.960 0.034 0.000 0.252 191 G HA3 0.383 4.363 3.960 0.034 0.000 0.252 191 G C -2.070 172.839 174.900 0.015 0.000 1.206 191 G CA -0.830 44.280 45.100 0.016 0.000 0.861 191 G HN 0.088 nan 8.290 nan 0.000 0.561 192 P HA 0.374 nan 4.420 nan 0.000 0.274 192 P C -0.224 177.070 177.300 -0.009 0.000 1.237 192 P CA -0.304 62.800 63.100 0.007 0.000 0.793 192 P CB 1.383 33.083 31.700 0.000 0.000 0.977 193 V N -1.174 118.744 119.914 0.006 0.000 3.074 193 V HA 0.530 4.670 4.120 0.034 0.000 0.314 193 V C -0.373 175.727 176.094 0.010 0.000 1.117 193 V CA -1.306 60.980 62.300 -0.024 0.000 1.014 193 V CB 1.592 33.435 31.823 0.034 0.000 1.057 193 V HN 0.269 nan 8.190 nan 0.000 0.438 194 L N 3.079 124.289 121.223 -0.022 0.000 2.278 194 L HA 0.440 4.801 4.340 0.034 0.000 0.287 194 L C -0.279 176.657 176.870 0.109 0.000 1.072 194 L CA -0.171 54.670 54.840 0.002 0.000 0.819 194 L CB 0.633 42.644 42.059 -0.081 0.000 1.176 194 L HN 0.472 nan 8.230 nan 0.000 0.435 195 L N 6.274 127.555 121.223 0.097 0.000 2.265 195 L HA 0.415 4.776 4.340 0.034 0.000 0.288 195 L C -1.785 175.168 176.870 0.137 0.000 1.058 195 L CA -1.746 53.155 54.840 0.102 0.000 0.809 195 L CB 1.011 43.109 42.059 0.064 0.000 1.179 195 L HN 0.409 nan 8.230 nan 0.000 0.429 196 P HA 0.173 nan 4.420 nan 0.000 0.277 196 P C -0.987 176.451 177.300 0.230 0.000 1.240 196 P CA -0.601 62.690 63.100 0.319 0.000 0.798 196 P CB 1.204 33.129 31.700 0.375 0.000 0.979 197 D N 1.081 121.567 120.400 0.143 0.000 2.357 197 D HA 0.075 4.735 4.640 0.034 0.000 0.242 197 D C 0.354 176.706 176.300 0.087 0.000 1.153 197 D CA 0.191 54.191 54.000 0.000 0.000 0.918 197 D CB 0.072 40.775 40.800 -0.161 0.000 1.181 197 D HN 0.262 nan 8.370 nan 0.000 0.435 198 N N 1.865 120.610 118.700 0.075 0.000 2.294 198 N HA -0.006 4.754 4.740 0.034 0.000 0.263 198 N C 0.133 175.741 175.510 0.163 0.000 1.281 198 N CA 0.710 53.818 53.050 0.096 0.000 0.846 198 N CB 0.057 38.595 38.487 0.085 0.000 1.061 198 N HN 0.475 nan 8.380 nan 0.000 0.478 199 H N -0.578 118.545 119.070 0.088 0.000 2.883 199 H HA 0.388 4.965 4.556 0.034 0.000 0.277 199 H C -1.369 174.031 175.328 0.120 0.000 1.451 199 H CA -0.882 55.197 56.048 0.050 0.000 1.157 199 H CB 0.679 30.395 29.762 -0.076 0.000 1.851 199 H HN 0.490 nan 8.280 nan 0.000 0.566 200 Y N -0.230 120.048 120.300 -0.036 0.000 2.581 200 Y HA 0.685 5.253 4.550 0.029 0.000 0.345 200 Y C -1.615 174.195 175.900 -0.149 0.000 1.036 200 Y CA -1.456 56.495 58.100 -0.248 0.000 1.042 200 Y CB 1.515 39.672 38.460 -0.504 0.000 1.289 200 Y HN 0.516 nan 8.280 nan 0.000 0.471 201 L N 2.817 124.004 121.223 -0.059 0.000 2.309 201 L HA 0.574 4.935 4.340 0.034 0.000 0.282 201 L C -0.498 176.386 176.870 0.025 0.000 1.036 201 L CA -0.881 53.900 54.840 -0.098 0.000 0.806 201 L CB 1.904 43.925 42.059 -0.064 0.000 1.220 201 L HN 0.751 nan 8.230 nan 0.000 0.429 202 S N 2.020 117.700 115.700 -0.033 0.000 2.429 202 S HA 0.548 5.039 4.470 0.034 0.000 0.302 202 S C -0.930 173.643 174.600 -0.045 0.000 1.115 202 S CA -0.519 57.714 58.200 0.055 0.000 1.095 202 S CB 0.591 63.838 63.200 0.078 0.000 0.987 202 S HN 0.238 nan 8.310 nan 0.000 0.474 203 Y N 1.675 121.974 120.300 -0.001 0.000 2.377 203 Y HA 0.513 5.112 4.550 0.081 0.000 0.339 203 Y C 0.282 176.234 175.900 0.086 0.000 1.011 203 Y CA -0.667 57.454 58.100 0.035 0.000 1.093 203 Y CB 1.536 40.004 38.460 0.012 0.000 1.201 203 Y HN 0.516 nan 8.280 nan 0.000 0.455 204 Q N 1.463 121.418 119.800 0.260 0.000 2.321 204 Q HA 0.654 5.014 4.340 0.034 0.000 0.270 204 Q C -1.358 174.799 176.000 0.262 0.000 1.032 204 Q CA -0.602 55.348 55.803 0.244 0.000 0.784 204 Q CB 2.260 31.145 28.738 0.245 0.000 1.264 204 Q HN 0.559 nan 8.270 nan 0.000 0.448 205 S N 0.969 116.811 115.700 0.236 0.000 2.571 205 S HA 0.896 5.386 4.470 0.034 0.000 0.284 205 S C -1.486 173.197 174.600 0.139 0.000 1.128 205 S CA -0.763 57.524 58.200 0.146 0.000 0.970 205 S CB 1.725 64.936 63.200 0.017 0.000 1.039 205 S HN 0.605 nan 8.310 nan 0.000 0.485 206 A N 3.414 126.282 122.820 0.080 0.000 2.359 206 A HA 0.766 5.106 4.320 0.034 0.000 0.303 206 A C -0.986 176.603 177.584 0.010 0.000 1.066 206 A CA -0.628 51.451 52.037 0.070 0.000 0.730 206 A CB 0.651 19.708 19.000 0.096 0.000 1.211 206 A HN 0.764 nan 8.150 nan 0.000 0.439 207 L N 2.431 123.631 121.223 -0.039 0.000 2.309 207 L HA 0.740 5.100 4.340 0.034 0.000 0.282 207 L C 0.517 177.400 176.870 0.023 0.000 1.036 207 L CA -0.371 54.386 54.840 -0.139 0.000 0.806 207 L CB 1.682 43.391 42.059 -0.584 0.000 1.220 207 L HN 0.920 nan 8.230 nan 0.000 0.429 208 S N 1.459 117.246 115.700 0.144 0.000 2.705 208 S HA 0.697 5.188 4.470 0.034 0.000 0.280 208 S C -1.259 173.459 174.600 0.197 0.000 1.174 208 S CA -1.164 57.178 58.200 0.237 0.000 0.823 208 S CB 2.486 65.756 63.200 0.116 0.000 1.162 208 S HN 0.334 nan 8.310 nan 0.000 0.487 209 K N 1.022 121.482 120.400 0.100 0.000 2.208 209 K HA 0.533 4.874 4.320 0.034 0.000 0.247 209 K C -1.361 175.358 176.600 0.198 0.000 0.953 209 K CA -0.668 55.665 56.287 0.077 0.000 0.837 209 K CB 1.290 33.759 32.500 -0.053 0.000 1.131 209 K HN 0.784 nan 8.250 nan 0.000 0.431 210 D N 3.025 123.656 120.400 0.384 0.000 2.316 210 D HA 0.138 4.798 4.640 0.034 0.000 0.245 210 D C -1.522 174.795 176.300 0.028 0.000 1.171 210 D CA -2.017 52.016 54.000 0.055 0.000 0.856 210 D CB 1.125 41.821 40.800 -0.174 0.000 1.090 210 D HN 0.097 nan 8.370 nan 0.000 0.476 211 P HA -0.022 nan 4.420 nan 0.000 0.234 211 P C 0.289 177.576 177.300 -0.022 0.000 1.167 211 P CA 0.394 63.498 63.100 0.006 0.000 0.763 211 P CB 0.456 32.159 31.700 0.004 0.000 0.835 212 N N -0.122 118.544 118.700 -0.057 0.000 2.280 212 N HA 0.009 4.770 4.740 0.034 0.000 0.192 212 N C 0.247 175.696 175.510 -0.101 0.000 1.109 212 N CA 0.299 53.308 53.050 -0.068 0.000 0.855 212 N CB 0.307 38.756 38.487 -0.064 0.000 0.974 212 N HN 0.210 nan 8.380 nan 0.000 0.482 213 E N 1.303 121.402 120.200 -0.168 0.000 2.109 213 E HA 0.180 4.551 4.350 0.034 0.000 0.278 213 E C 0.475 177.000 176.600 -0.125 0.000 0.954 213 E CA -0.282 55.959 56.400 -0.264 0.000 0.779 213 E CB 0.710 29.977 29.700 -0.721 0.000 1.093 213 E HN -0.236 nan 8.360 nan 0.000 0.401 214 K N 3.283 123.647 120.400 -0.060 0.000 2.361 214 K HA 0.156 4.497 4.320 0.034 0.000 0.196 214 K C 0.238 176.867 176.600 0.048 0.000 1.039 214 K CA 0.221 56.511 56.287 0.005 0.000 1.001 214 K CB 0.146 32.644 32.500 -0.003 0.000 0.795 214 K HN 0.407 nan 8.250 nan 0.000 0.495 215 R N 1.466 121.993 120.500 0.044 0.000 2.615 215 R HA 0.063 4.423 4.340 0.034 0.000 0.270 215 R C 0.002 176.445 176.300 0.237 0.000 1.081 215 R CA -0.485 55.680 56.100 0.109 0.000 1.154 215 R CB 0.302 30.654 30.300 0.087 0.000 1.063 215 R HN -0.074 nan 8.270 nan 0.000 0.519 216 D N 1.868 122.421 120.400 0.256 0.000 2.417 216 D HA 0.013 4.673 4.640 0.034 0.000 0.250 216 D C -0.503 176.100 176.300 0.504 0.000 1.166 216 D CA 0.633 54.853 54.000 0.367 0.000 0.881 216 D CB 0.349 41.363 40.800 0.356 0.000 1.164 216 D HN 0.530 nan 8.370 nan 0.000 0.467 217 H N 1.443 120.552 119.070 0.065 0.000 2.960 217 H HA 0.535 5.112 4.556 0.035 0.000 0.323 217 H C -1.645 173.027 175.328 -1.094 0.000 1.326 217 H CA -1.133 54.648 56.048 -0.446 0.000 1.124 217 H CB 1.023 30.659 29.762 -0.210 0.000 1.853 217 H HN 0.417 nan 8.280 nan 0.000 0.536 218 M N 2.335 121.330 119.600 -1.008 0.000 2.255 218 M HA 0.381 4.882 4.480 0.034 0.000 0.275 218 M C -2.086 174.130 176.300 -0.141 0.000 1.050 218 M CA -0.715 54.189 55.300 -0.659 0.000 0.978 218 M CB 1.930 34.100 32.600 -0.717 0.000 1.761 218 M HN 0.356 nan 8.290 nan 0.000 0.479 219 V N 5.239 125.142 119.914 -0.017 0.000 2.406 219 V HA 0.398 4.539 4.120 0.034 0.000 0.272 219 V C -0.629 175.484 176.094 0.032 0.000 1.043 219 V CA -0.618 61.691 62.300 0.015 0.000 0.915 219 V CB 1.211 33.050 31.823 0.028 0.000 0.988 219 V HN 0.736 nan 8.190 nan 0.000 0.466 220 L N 6.938 128.192 121.223 0.052 0.000 2.305 220 L HA 0.633 4.993 4.340 0.034 0.000 0.284 220 L C -0.785 176.073 176.870 -0.019 0.000 1.013 220 L CA -0.380 54.492 54.840 0.054 0.000 0.819 220 L CB 1.416 43.600 42.059 0.208 0.000 1.227 220 L HN 0.619 nan 8.230 nan 0.000 0.417 221 L N 5.216 126.414 121.223 -0.041 0.000 2.287 221 L HA 0.593 4.953 4.340 0.034 0.000 0.287 221 L C -0.781 176.015 176.870 -0.123 0.000 1.022 221 L CA 0.254 55.027 54.840 -0.113 0.000 0.814 221 L CB 1.071 43.093 42.059 -0.063 0.000 1.217 221 L HN 0.666 nan 8.230 nan 0.000 0.420 222 E N 4.862 124.920 120.200 -0.238 0.000 2.266 222 E HA 0.435 4.806 4.350 0.034 0.000 0.268 222 E C -1.623 174.721 176.600 -0.426 0.000 0.879 222 E CA -0.483 55.825 56.400 -0.154 0.000 0.762 222 E CB 2.198 31.901 29.700 0.004 0.000 1.199 222 E HN 0.431 nan 8.360 nan 0.000 0.422 223 F N 0.791 120.742 119.950 0.001 0.000 2.507 223 F HA 0.444 4.995 4.527 0.040 0.000 0.325 223 F C -0.256 175.441 175.800 -0.171 0.000 1.116 223 F CA -0.924 57.048 58.000 -0.048 0.000 0.930 223 F CB 1.771 40.760 39.000 -0.019 0.000 1.146 223 F HN 0.063 nan 8.300 nan 0.000 0.447 224 V N 1.834 121.697 119.914 -0.085 0.000 2.623 224 V HA 0.665 4.806 4.120 0.034 0.000 0.304 224 V C -0.760 175.195 176.094 -0.231 0.000 1.054 224 V CA -0.651 61.412 62.300 -0.394 0.000 0.882 224 V CB 2.119 33.550 31.823 -0.653 0.000 1.002 224 V HN 0.822 nan 8.190 nan 0.000 0.424 225 T N 3.079 117.478 114.554 -0.260 0.000 2.928 225 T HA 0.697 5.067 4.350 0.034 0.000 0.296 225 T C -0.006 174.492 174.700 -0.338 0.000 1.000 225 T CA -0.330 61.629 62.100 -0.235 0.000 0.989 225 T CB 1.806 70.587 68.868 -0.145 0.000 1.005 225 T HN 1.005 nan 8.240 nan 0.000 0.442 226 A N 2.294 124.809 122.820 -0.508 0.000 2.425 226 A HA 0.839 5.179 4.320 0.034 0.000 0.249 226 A C 0.428 177.706 177.584 -0.510 0.000 1.084 226 A CA -0.067 51.579 52.037 -0.652 0.000 0.781 226 A CB -0.024 18.195 19.000 -1.302 0.000 1.019 226 A HN 1.317 nan 8.150 nan 0.000 0.490 227 A N -0.003 122.443 122.820 -0.623 0.000 2.529 227 A HA 0.810 5.151 4.320 0.034 0.000 0.296 227 A C 0.630 177.789 177.584 -0.710 0.000 1.205 227 A CA -0.026 51.628 52.037 -0.639 0.000 0.671 227 A CB 0.130 18.724 19.000 -0.677 0.000 1.301 227 A HN 2.633 nan 8.150 nan 0.000 0.450 228 G N -1.413 107.164 108.800 -0.372 0.000 2.179 228 G HA2 -0.091 3.889 3.960 0.034 0.000 0.220 228 G HA3 -0.091 3.889 3.960 0.034 0.000 0.220 228 G C -0.159 174.776 174.900 0.057 0.000 0.990 228 G CA 0.243 45.323 45.100 -0.033 0.000 0.646 228 G HN 1.114 nan 8.290 nan 0.000 0.517 229 I N 2.397 122.992 120.570 0.041 0.000 2.448 229 I HA 0.377 4.567 4.170 0.034 0.000 0.281 229 I C 0.857 177.077 176.117 0.171 0.000 1.027 229 I CA -0.250 61.103 61.300 0.089 0.000 1.111 229 I CB 1.724 39.746 38.000 0.037 0.000 1.236 229 I HN 0.256 nan 8.210 nan 0.000 0.452 230 T N 0.000 114.580 114.554 0.043 0.000 3.816 230 T HA 0.000 4.370 4.350 0.034 0.000 0.228 230 T CA 0.000 62.046 62.100 -0.090 0.000 1.349 230 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658