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 2iov_1_D DATA FIRST_RESID -1 DATA SEQUENCE DPMSVIKPDM KIKLRMEGAV NGHPFAIEGV GLGKPFEGKQ SMDLKVKEGG DATA SEQUENCE PLPFAYDILT TVFXXXNRVF AKYPENIVDY FKQSFPEGYS WERSMNYEDG DATA SEQUENCE GICNATNDIT LDGDCYIYEI RFDGVNFPAN GPVMQKRTVK WEPSTEKLYV DATA SEQUENCE RDGVLKGDVN MALSLEGGGH YRCDFKTTYK AKKVVQLPDY HFVDHHIEIK DATA SEQUENCE SHDKDYSNVN LHEHAEAHSE LP 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 -1 D HA 0.000 nan 4.640 nan 0.000 0.175 -1 D C 0.000 176.330 176.300 0.050 0.000 2.045 -1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 -1 D CB 0.000 40.812 40.800 0.021 0.000 0.688 0 P HA -0.012 nan 4.420 nan 0.000 0.218 0 P C 1.613 178.976 177.300 0.105 0.000 1.149 0 P CA 1.234 64.388 63.100 0.090 0.000 0.817 0 P CB -0.035 31.707 31.700 0.070 0.000 0.785 1 M N -0.560 119.095 119.600 0.093 0.000 2.476 1 M HA -0.016 4.464 4.480 0.000 0.000 0.262 1 M C 1.770 178.125 176.300 0.091 0.000 1.079 1 M CA 1.398 56.767 55.300 0.115 0.000 1.104 1 M CB -1.544 31.114 32.600 0.098 0.000 1.409 1 M HN 0.036 nan 8.290 nan 0.000 0.467 2 S N 0.045 115.785 115.700 0.067 0.000 2.562 2 S HA 0.044 4.514 4.470 0.000 0.000 0.221 2 S C 1.175 175.805 174.600 0.049 0.000 0.975 2 S CA 0.459 58.690 58.200 0.051 0.000 0.918 2 S CB -0.493 62.730 63.200 0.039 0.000 0.772 2 S HN 0.358 nan 8.310 nan 0.000 0.531 3 V N -1.903 118.048 119.914 0.061 0.000 3.166 3 V HA 0.612 4.732 4.120 0.000 0.000 0.332 3 V C -0.125 175.970 176.094 0.001 0.000 1.434 3 V CA -0.671 61.653 62.300 0.039 0.000 1.121 3 V CB -0.474 31.393 31.823 0.073 0.000 1.062 3 V HN 0.473 nan 8.190 nan 0.000 0.489 4 I N 0.581 121.176 120.570 0.042 0.000 2.828 4 I HA 0.656 4.826 4.170 0.000 0.000 0.302 4 I C -0.806 175.383 176.117 0.121 0.000 1.101 4 I CA -0.746 60.581 61.300 0.045 0.000 1.031 4 I CB 2.467 40.511 38.000 0.074 0.000 1.231 4 I HN 0.105 nan 8.210 nan 0.000 0.427 5 K N 5.641 126.120 120.400 0.131 0.000 2.435 5 K HA 0.436 4.756 4.320 0.000 0.000 0.251 5 K C -2.200 174.557 176.600 0.263 0.000 0.954 5 K CA -1.499 54.884 56.287 0.160 0.000 0.820 5 K CB 2.101 34.647 32.500 0.077 0.000 1.292 5 K HN 0.209 nan 8.250 nan 0.000 0.436 6 P HA -0.166 nan 4.420 nan 0.000 0.217 6 P C -0.750 176.698 177.300 0.246 0.000 1.148 6 P CA 1.425 64.701 63.100 0.292 0.000 0.828 6 P CB 0.260 32.058 31.700 0.164 0.000 0.783 7 D N -0.549 119.958 120.400 0.178 0.000 2.492 7 D HA 0.303 4.943 4.640 0.000 0.000 0.248 7 D C -0.067 176.319 176.300 0.143 0.000 1.101 7 D CA -0.189 53.910 54.000 0.165 0.000 0.840 7 D CB 1.440 42.308 40.800 0.114 0.000 1.209 7 D HN -0.110 nan 8.370 nan 0.000 0.524 8 M N 1.358 121.083 119.600 0.208 0.000 2.535 8 M HA 0.352 4.832 4.480 0.000 0.000 0.314 8 M C 0.035 176.449 176.300 0.189 0.000 1.153 8 M CA -0.648 54.745 55.300 0.155 0.000 0.924 8 M CB 2.530 35.249 32.600 0.199 0.000 1.710 8 M HN 0.026 nan 8.290 nan 0.000 0.451 9 K N 1.479 121.927 120.400 0.080 0.000 2.109 9 K HA 0.838 5.158 4.320 0.000 0.000 0.243 9 K C -0.803 175.870 176.600 0.122 0.000 1.006 9 K CA -0.549 55.782 56.287 0.075 0.000 0.917 9 K CB 1.497 34.005 32.500 0.014 0.000 1.081 9 K HN 0.528 nan 8.250 nan 0.000 0.468 10 I N 1.029 121.632 120.570 0.055 0.000 2.619 10 I HA 0.329 4.499 4.170 0.000 0.000 0.292 10 I C -0.943 175.101 176.117 -0.122 0.000 1.100 10 I CA -0.764 60.517 61.300 -0.031 0.000 1.043 10 I CB 2.132 40.097 38.000 -0.059 0.000 1.239 10 I HN 0.338 nan 8.210 nan 0.000 0.420 11 K N 6.362 126.643 120.400 -0.198 0.000 2.427 11 K HA 0.799 5.119 4.320 0.000 0.000 0.252 11 K C -1.630 174.852 176.600 -0.197 0.000 0.931 11 K CA -0.750 55.453 56.287 -0.141 0.000 0.793 11 K CB 2.904 35.368 32.500 -0.060 0.000 1.211 11 K HN 0.437 nan 8.250 nan 0.000 0.426 12 L N -1.045 120.123 121.223 -0.091 0.000 2.415 12 L HA 0.698 5.038 4.340 0.000 0.000 0.256 12 L C -1.109 175.820 176.870 0.098 0.000 1.010 12 L CA -0.900 53.959 54.840 0.033 0.000 0.826 12 L CB 2.018 44.175 42.059 0.162 0.000 1.405 12 L HN 0.603 nan 8.230 nan 0.000 0.410 13 R N 2.146 122.735 120.500 0.149 0.000 2.538 13 R HA 0.727 5.067 4.340 0.000 0.000 0.292 13 R C -1.687 174.715 176.300 0.170 0.000 1.008 13 R CA -0.663 55.520 56.100 0.139 0.000 0.896 13 R CB 1.801 32.150 30.300 0.081 0.000 1.187 13 R HN 1.007 nan 8.270 nan 0.000 0.440 14 M N 3.770 123.499 119.600 0.214 0.000 2.268 14 M HA 0.398 4.878 4.480 0.000 0.000 0.344 14 M C -1.282 175.026 176.300 0.013 0.000 1.106 14 M CA -0.225 55.171 55.300 0.161 0.000 1.010 14 M CB 1.636 34.420 32.600 0.307 0.000 1.649 14 M HN 0.627 nan 8.290 nan 0.000 0.443 15 E N 2.928 123.081 120.200 -0.078 0.000 2.199 15 E HA 0.771 5.121 4.350 0.000 0.000 0.269 15 E C -0.641 175.776 176.600 -0.305 0.000 0.899 15 E CA -0.758 55.524 56.400 -0.197 0.000 0.772 15 E CB 2.398 32.034 29.700 -0.106 0.000 1.155 15 E HN 0.936 nan 8.360 nan 0.000 0.408 16 G N 0.581 109.025 108.800 -0.594 0.000 2.645 16 G HA2 0.735 4.695 3.960 0.000 0.000 0.292 16 G HA3 0.735 4.695 3.960 0.000 0.000 0.292 16 G C -1.782 172.899 174.900 -0.364 0.000 1.415 16 G CA -0.351 44.398 45.100 -0.585 0.000 0.785 16 G HN 0.565 nan 8.290 nan 0.000 0.483 17 A N -0.978 121.918 122.820 0.126 0.000 2.547 17 A HA 0.762 5.082 4.320 0.000 0.000 0.297 17 A C -1.593 176.225 177.584 0.389 0.000 1.056 17 A CA -0.489 51.737 52.037 0.315 0.000 0.688 17 A CB 1.949 21.029 19.000 0.134 0.000 1.282 17 A HN 1.517 nan 8.150 nan 0.000 0.400 18 V N 2.561 122.666 119.914 0.317 0.000 2.483 18 V HA 0.400 4.520 4.120 0.000 0.000 0.297 18 V C -0.028 176.192 176.094 0.211 0.000 1.027 18 V CA -0.549 61.827 62.300 0.128 0.000 0.855 18 V CB 1.366 32.944 31.823 -0.407 0.000 0.995 18 V HN 1.012 nan 8.190 nan 0.000 0.424 19 N N 3.782 122.597 118.700 0.192 0.000 2.708 19 N HA -0.212 4.529 4.740 0.000 0.000 0.249 19 N C 1.141 176.730 175.510 0.132 0.000 1.097 19 N CA 1.850 55.012 53.050 0.186 0.000 0.710 19 N CB -1.136 37.501 38.487 0.250 0.000 1.032 19 N HN 1.567 nan 8.380 nan 0.000 0.551 20 G N -2.070 106.765 108.800 0.058 0.000 2.179 20 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 20 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 20 G C -0.261 174.521 174.900 -0.195 0.000 0.977 20 G CA 0.539 45.591 45.100 -0.080 0.000 0.641 20 G HN 0.727 nan 8.290 nan 0.000 0.533 21 H N 1.608 120.764 119.070 0.144 0.000 2.556 21 H HA 0.503 5.059 4.556 -0.000 0.000 0.310 21 H C -2.076 173.412 175.328 0.267 0.000 1.057 21 H CA -1.305 54.849 56.048 0.178 0.000 1.264 21 H CB 1.721 31.591 29.762 0.179 0.000 1.404 21 H HN 0.210 nan 8.280 nan 0.000 0.462 22 P HA 0.225 nan 4.420 nan 0.000 0.279 22 P C -0.953 176.568 177.300 0.368 0.000 1.252 22 P CA -0.494 62.752 63.100 0.243 0.000 0.811 22 P CB 1.163 32.925 31.700 0.104 0.000 1.035 23 F N -1.788 118.256 119.950 0.156 0.000 2.713 23 F HA 0.841 5.368 4.527 -0.000 0.000 0.311 23 F C -2.050 173.830 175.800 0.133 0.000 1.141 23 F CA -1.412 56.680 58.000 0.154 0.000 0.939 23 F CB 0.926 40.051 39.000 0.210 0.000 1.325 23 F HN 0.508 nan 8.300 nan 0.000 0.453 24 A N 2.034 124.950 122.820 0.160 0.000 2.520 24 A HA 0.860 5.180 4.320 0.000 0.000 0.298 24 A C -1.728 175.993 177.584 0.229 0.000 1.051 24 A CA -0.693 51.387 52.037 0.072 0.000 0.690 24 A CB 1.394 20.417 19.000 0.038 0.000 1.281 24 A HN 0.844 nan 8.150 nan 0.000 0.402 25 I N 1.130 121.843 120.570 0.237 0.000 2.686 25 I HA 0.415 4.585 4.170 0.000 0.000 0.295 25 I C -0.469 175.754 176.117 0.177 0.000 1.114 25 I CA -0.310 61.146 61.300 0.260 0.000 1.038 25 I CB 2.574 40.827 38.000 0.422 0.000 1.238 25 I HN 0.760 nan 8.210 nan 0.000 0.420 26 E N 2.769 123.026 120.200 0.096 0.000 2.299 26 E HA 0.779 5.129 4.350 0.000 0.000 0.265 26 E C -0.613 175.974 176.600 -0.021 0.000 0.911 26 E CA -0.921 55.509 56.400 0.050 0.000 0.789 26 E CB 2.867 32.592 29.700 0.041 0.000 1.246 26 E HN 0.756 nan 8.360 nan 0.000 0.427 27 G N 0.008 108.784 108.800 -0.040 0.000 2.696 27 G HA2 0.546 4.506 3.960 0.000 0.000 0.295 27 G HA3 0.546 4.506 3.960 0.000 0.000 0.295 27 G C -1.225 173.636 174.900 -0.065 0.000 1.398 27 G CA -0.641 44.405 45.100 -0.089 0.000 0.920 27 G HN 0.378 nan 8.290 nan 0.000 0.492 28 V N -0.752 119.127 119.914 -0.059 0.000 2.709 28 V HA 1.049 5.169 4.120 0.000 0.000 0.308 28 V C 0.199 176.269 176.094 -0.040 0.000 1.062 28 V CA 0.098 62.369 62.300 -0.048 0.000 0.901 28 V CB 1.348 33.153 31.823 -0.030 0.000 1.003 28 V HN 1.641 nan 8.190 nan 0.000 0.425 29 G N 3.309 112.087 108.800 -0.038 0.000 2.749 29 G HA2 0.858 4.818 3.960 0.000 0.000 0.300 29 G HA3 0.858 4.818 3.960 0.000 0.000 0.300 29 G C -1.303 173.589 174.900 -0.013 0.000 1.352 29 G CA -0.416 44.667 45.100 -0.027 0.000 0.789 29 G HN 1.839 nan 8.290 nan 0.000 0.509 30 L N -2.766 118.441 121.223 -0.027 0.000 2.545 30 L HA 0.925 5.265 4.340 0.000 0.000 0.258 30 L C -0.386 176.443 176.870 -0.069 0.000 0.942 30 L CA -0.848 53.993 54.840 0.001 0.000 0.855 30 L CB 1.700 43.778 42.059 0.031 0.000 1.374 30 L HN 1.215 nan 8.230 nan 0.000 0.411 31 G N 1.276 110.069 108.800 -0.012 0.000 2.695 31 G HA2 0.621 4.581 3.960 0.000 0.000 0.290 31 G HA3 0.621 4.581 3.960 0.000 0.000 0.290 31 G C -1.829 173.258 174.900 0.312 0.000 1.410 31 G CA -0.841 44.201 45.100 -0.096 0.000 0.844 31 G HN 0.571 nan 8.290 nan 0.000 0.478 32 K N 1.686 122.299 120.400 0.354 0.000 2.530 32 K HA 0.287 4.607 4.320 0.000 0.000 0.230 32 K C -2.001 174.848 176.600 0.414 0.000 1.002 32 K CA -1.652 54.853 56.287 0.363 0.000 1.014 32 K CB 2.925 35.578 32.500 0.254 0.000 1.286 32 K HN 0.089 nan 8.250 nan 0.000 0.480 33 P HA -0.170 nan 4.420 nan 0.000 0.216 33 P C 0.563 177.783 177.300 -0.135 0.000 1.153 33 P CA 1.365 64.411 63.100 -0.091 0.000 0.858 33 P CB 0.124 31.536 31.700 -0.479 0.000 0.789 34 F N -0.986 119.053 119.950 0.149 0.000 2.367 34 F HA -0.029 4.499 4.527 0.000 0.000 0.298 34 F C 2.290 178.170 175.800 0.134 0.000 1.094 34 F CA 0.816 58.892 58.000 0.128 0.000 1.409 34 F CB -0.611 38.448 39.000 0.097 0.000 1.064 34 F HN -0.087 nan 8.300 nan 0.000 0.528 35 E N 0.253 120.629 120.200 0.294 0.000 2.385 35 E HA 0.130 4.480 4.350 0.000 0.000 0.194 35 E C 1.606 178.323 176.600 0.194 0.000 1.013 35 E CA 0.704 57.232 56.400 0.213 0.000 0.866 35 E CB -0.154 29.658 29.700 0.186 0.000 0.832 35 E HN 0.232 nan 8.360 nan 0.000 0.500 36 G N 1.394 110.328 108.800 0.224 0.000 2.225 36 G HA2 -0.311 3.649 3.960 0.000 0.000 0.264 36 G HA3 -0.311 3.649 3.960 0.000 0.000 0.264 36 G C -0.310 174.728 174.900 0.230 0.000 1.060 36 G CA 0.742 45.979 45.100 0.228 0.000 0.833 36 G HN 0.360 nan 8.290 nan 0.000 0.498 37 K N -0.710 119.823 120.400 0.222 0.000 2.385 37 K HA 0.787 5.107 4.320 0.000 0.000 0.248 37 K C -0.217 176.360 176.600 -0.039 0.000 0.955 37 K CA -1.027 55.331 56.287 0.118 0.000 0.816 37 K CB 1.936 34.564 32.500 0.214 0.000 1.250 37 K HN 0.587 nan 8.250 nan 0.000 0.434 38 Q N -0.382 119.273 119.800 -0.241 0.000 2.472 38 Q HA 0.521 4.861 4.340 0.000 0.000 0.281 38 Q C -1.518 174.389 176.000 -0.155 0.000 0.997 38 Q CA -1.004 54.594 55.803 -0.341 0.000 0.828 38 Q CB 2.108 30.408 28.738 -0.730 0.000 1.443 38 Q HN 0.809 nan 8.270 nan 0.000 0.390 39 S N 1.407 117.090 115.700 -0.027 0.000 2.588 39 S HA 0.902 5.372 4.470 0.000 0.000 0.275 39 S C -0.573 174.043 174.600 0.027 0.000 1.130 39 S CA -0.781 57.478 58.200 0.098 0.000 0.855 39 S CB 1.812 65.147 63.200 0.225 0.000 1.116 39 S HN 0.955 nan 8.310 nan 0.000 0.472 40 M N 0.278 119.905 119.600 0.045 0.000 2.603 40 M HA 0.656 5.136 4.480 0.000 0.000 0.275 40 M C -2.418 173.883 176.300 0.001 0.000 1.226 40 M CA -0.648 54.657 55.300 0.009 0.000 0.870 40 M CB 2.058 34.656 32.600 -0.003 0.000 1.716 40 M HN 0.435 nan 8.290 nan 0.000 0.482 41 D N 2.631 123.015 120.400 -0.026 0.000 2.256 41 D HA 0.744 5.384 4.640 0.000 0.000 0.246 41 D C -1.284 174.973 176.300 -0.072 0.000 1.042 41 D CA -0.150 53.827 54.000 -0.038 0.000 0.841 41 D CB 2.625 43.408 40.800 -0.029 0.000 1.223 41 D HN 0.562 nan 8.370 nan 0.000 0.470 42 L N 1.629 122.802 121.223 -0.084 0.000 2.386 42 L HA 0.468 4.808 4.340 0.000 0.000 0.271 42 L C -0.161 176.690 176.870 -0.032 0.000 0.993 42 L CA -0.700 54.070 54.840 -0.117 0.000 0.819 42 L CB 2.285 44.218 42.059 -0.211 0.000 1.294 42 L HN 0.070 nan 8.230 nan 0.000 0.414 43 K N 1.832 122.233 120.400 0.002 0.000 2.443 43 K HA 0.574 4.894 4.320 0.000 0.000 0.252 43 K C -1.238 175.421 176.600 0.098 0.000 0.933 43 K CA -0.666 55.647 56.287 0.043 0.000 0.792 43 K CB 2.125 34.638 32.500 0.022 0.000 1.185 43 K HN 0.305 nan 8.250 nan 0.000 0.425 44 V N 5.894 125.886 119.914 0.130 0.000 2.479 44 V HA 0.035 4.155 4.120 0.000 0.000 0.281 44 V C 0.823 176.990 176.094 0.121 0.000 1.031 44 V CA 0.191 62.590 62.300 0.165 0.000 1.038 44 V CB 0.994 32.914 31.823 0.162 0.000 0.981 44 V HN 0.812 nan 8.190 nan 0.000 0.478 45 K N 3.107 123.586 120.400 0.132 0.000 2.313 45 K HA 0.284 4.604 4.320 0.000 0.000 0.197 45 K C 0.320 176.979 176.600 0.099 0.000 1.061 45 K CA 0.468 56.813 56.287 0.096 0.000 0.980 45 K CB 0.804 33.353 32.500 0.082 0.000 0.888 45 K HN 0.716 nan 8.250 nan 0.000 0.502 46 E N -1.031 119.249 120.200 0.134 0.000 2.340 46 E HA 0.433 4.783 4.350 0.000 0.000 0.273 46 E C -0.254 176.464 176.600 0.196 0.000 0.891 46 E CA -0.279 56.201 56.400 0.133 0.000 0.757 46 E CB 2.121 31.885 29.700 0.107 0.000 1.231 46 E HN 0.190 nan 8.360 nan 0.000 0.439 47 G N 1.376 110.278 108.800 0.170 0.000 2.159 47 G HA2 -0.233 3.727 3.960 0.000 0.000 0.256 47 G HA3 -0.233 3.727 3.960 0.000 0.000 0.256 47 G C 0.446 175.424 174.900 0.131 0.000 0.977 47 G CA -0.168 45.054 45.100 0.203 0.000 0.652 47 G HN 0.746 nan 8.290 nan 0.000 0.531 48 G N 0.438 109.294 108.800 0.094 0.000 2.476 48 G HA2 0.654 4.614 3.960 0.000 0.000 0.269 48 G HA3 0.654 4.614 3.960 0.000 0.000 0.269 48 G C -1.168 173.744 174.900 0.020 0.000 1.195 48 G CA -0.350 44.773 45.100 0.039 0.000 0.843 48 G HN 0.347 nan 8.290 nan 0.000 0.545 49 P HA 0.219 nan 4.420 nan 0.000 0.276 49 P C -0.023 177.209 177.300 -0.114 0.000 1.235 49 P CA -0.401 62.674 63.100 -0.041 0.000 0.772 49 P CB 1.134 32.815 31.700 -0.033 0.000 0.871 50 L N 5.756 126.850 121.223 -0.215 0.000 2.513 50 L HA 0.051 4.391 4.340 0.000 0.000 0.272 50 L C -1.056 175.521 176.870 -0.488 0.000 1.187 50 L CA -1.091 53.445 54.840 -0.507 0.000 0.895 50 L CB 0.091 41.606 42.059 -0.907 0.000 1.147 50 L HN 0.328 nan 8.230 nan 0.000 0.483 51 P HA 0.072 nan 4.420 nan 0.000 0.256 51 P C -0.719 176.496 177.300 -0.141 0.000 1.384 51 P CA 0.202 63.188 63.100 -0.191 0.000 0.879 51 P CB -0.186 31.461 31.700 -0.090 0.000 1.403 52 F N -2.543 117.261 119.950 -0.243 0.000 2.643 52 F HA 0.797 5.324 4.527 0.000 0.000 0.314 52 F C -0.629 174.959 175.800 -0.352 0.000 1.096 52 F CA -2.441 55.373 58.000 -0.311 0.000 0.953 52 F CB 0.435 39.218 39.000 -0.362 0.000 1.345 52 F HN -0.209 nan 8.300 nan 0.000 0.468 53 A N 1.517 124.257 122.820 -0.133 0.000 2.522 53 A HA 0.093 4.413 4.320 0.000 0.000 0.256 53 A C 0.436 177.924 177.584 -0.160 0.000 1.086 53 A CA -0.098 51.795 52.037 -0.240 0.000 0.763 53 A CB -0.851 18.006 19.000 -0.240 0.000 1.024 53 A HN 0.985 nan 8.150 nan 0.000 0.502 54 Y N 1.834 121.838 120.300 -0.493 0.000 2.256 54 Y HA -0.253 4.298 4.550 0.000 0.000 0.288 54 Y C 1.657 177.519 175.900 -0.064 0.000 1.155 54 Y CA 2.492 60.393 58.100 -0.332 0.000 1.203 54 Y CB 0.170 38.314 38.460 -0.527 0.000 0.980 54 Y HN 0.793 nan 8.280 nan 0.000 0.530 55 D N 0.307 120.742 120.400 0.058 0.000 2.221 55 D HA -0.214 4.426 4.640 0.000 0.000 0.204 55 D C 2.110 178.642 176.300 0.387 0.000 0.982 55 D CA 1.725 55.828 54.000 0.172 0.000 0.857 55 D CB -0.515 40.190 40.800 -0.158 0.000 0.934 55 D HN 0.685 nan 8.370 nan 0.000 0.475 56 I N -2.228 118.478 120.570 0.227 0.000 2.756 56 I HA -0.127 4.043 4.170 0.000 0.000 0.262 56 I C 1.740 178.027 176.117 0.284 0.000 1.225 56 I CA 0.909 62.455 61.300 0.411 0.000 1.472 56 I CB -0.232 37.890 38.000 0.204 0.000 1.094 56 I HN -0.092 nan 8.210 nan 0.000 0.454 57 L N 1.118 122.323 121.223 -0.030 0.000 2.416 57 L HA 0.027 4.367 4.340 0.000 0.000 0.216 57 L C 2.751 179.530 176.870 -0.153 0.000 1.098 57 L CA 1.027 55.644 54.840 -0.372 0.000 0.840 57 L CB -0.586 41.082 42.059 -0.652 0.000 0.981 57 L HN 0.386 nan 8.230 nan 0.000 0.462 58 T N -3.606 111.088 114.554 0.233 0.000 2.821 58 T HA -0.173 4.177 4.350 0.000 0.000 0.267 58 T C 1.864 176.722 174.700 0.264 0.000 1.046 58 T CA 1.583 63.926 62.100 0.405 0.000 1.139 58 T CB -0.749 68.436 68.868 0.527 0.000 0.871 58 T HN 0.389 nan 8.240 nan 0.000 0.454 59 T N -0.326 114.309 114.554 0.136 0.000 3.118 59 T HA 0.125 4.475 4.350 0.000 0.000 0.260 59 T C 1.805 176.518 174.700 0.022 0.000 1.139 59 T CA 0.426 62.525 62.100 -0.002 0.000 1.085 59 T CB -0.601 68.197 68.868 -0.117 0.000 0.934 59 T HN 0.282 nan 8.240 nan 0.000 0.518 60 V N -0.121 119.831 119.914 0.062 0.000 2.535 60 V HA 0.225 4.345 4.120 0.000 0.000 0.246 60 V C 1.354 177.571 176.094 0.205 0.000 1.045 60 V CA 0.412 62.822 62.300 0.184 0.000 1.058 60 V CB -0.682 31.203 31.823 0.104 0.000 0.689 60 V HN 0.449 nan 8.190 nan 0.000 0.461 66 R N 2.225 122.604 120.500 -0.201 0.000 2.323 66 R HA 0.160 4.500 4.340 0.000 0.000 0.198 66 R C 1.432 177.432 176.300 -0.500 0.000 0.988 66 R CA 0.335 56.051 56.100 -0.640 0.000 1.041 66 R CB -0.273 28.998 30.300 -1.715 0.000 0.926 66 R HN 0.510 nan 8.270 nan 0.000 0.476 67 V N -0.024 119.706 119.914 -0.305 0.000 2.759 67 V HA -0.090 4.030 4.120 0.000 0.000 0.256 67 V C 0.184 176.001 176.094 -0.462 0.000 1.080 67 V CA 1.222 63.310 62.300 -0.353 0.000 1.101 67 V CB -0.253 31.241 31.823 -0.549 0.000 0.698 67 V HN 0.196 nan 8.190 nan 0.000 0.477 68 F N 1.044 120.958 119.950 -0.061 0.000 2.606 68 F HA 0.620 5.147 4.527 -0.000 0.000 0.347 68 F C 0.333 176.148 175.800 0.024 0.000 1.207 68 F CA 0.266 58.264 58.000 -0.003 0.000 1.306 68 F CB -0.020 39.001 39.000 0.035 0.000 1.657 68 F HN 0.111 nan 8.300 nan 0.000 0.606 69 A N 1.559 124.470 122.820 0.152 0.000 2.488 69 A HA 0.457 4.777 4.320 0.000 0.000 0.298 69 A C -0.827 176.877 177.584 0.201 0.000 1.044 69 A CA -1.000 51.128 52.037 0.152 0.000 0.693 69 A CB 1.219 20.309 19.000 0.149 0.000 1.272 69 A HN 0.312 nan 8.150 nan 0.000 0.402 70 K N 2.485 122.968 120.400 0.138 0.000 2.315 70 K HA 0.321 4.641 4.320 0.000 0.000 0.291 70 K C -1.574 175.093 176.600 0.111 0.000 1.074 70 K CA 0.152 56.534 56.287 0.158 0.000 0.936 70 K CB 0.049 32.626 32.500 0.129 0.000 1.049 70 K HN 0.650 nan 8.250 nan 0.000 0.471 71 Y N 5.862 126.214 120.300 0.086 0.000 2.335 71 Y HA 0.234 4.784 4.550 -0.000 0.000 0.339 71 Y C -1.653 174.292 175.900 0.075 0.000 0.987 71 Y CA -2.014 56.123 58.100 0.063 0.000 1.140 71 Y CB 1.054 39.534 38.460 0.033 0.000 1.173 71 Y HN 0.632 nan 8.280 nan 0.000 0.486 72 P HA -0.010 nan 4.420 nan 0.000 0.272 72 P C 0.543 177.921 177.300 0.131 0.000 1.240 72 P CA -0.150 63.023 63.100 0.121 0.000 0.791 72 P CB 0.963 32.712 31.700 0.081 0.000 0.978 73 E N 1.346 121.605 120.200 0.099 0.000 2.118 73 E HA -0.249 4.101 4.350 0.000 0.000 0.195 73 E C 1.226 177.866 176.600 0.066 0.000 0.992 73 E CA 1.680 58.128 56.400 0.080 0.000 0.804 73 E CB -0.271 29.463 29.700 0.058 0.000 0.741 73 E HN 0.620 nan 8.360 nan 0.000 0.458 74 N N -0.354 118.383 118.700 0.063 0.000 2.449 74 N HA 0.048 4.788 4.740 0.000 0.000 0.191 74 N C 0.062 175.598 175.510 0.044 0.000 1.161 74 N CA -0.045 53.035 53.050 0.049 0.000 0.863 74 N CB 0.208 38.725 38.487 0.049 0.000 0.980 74 N HN 0.027 nan 8.380 nan 0.000 0.458 75 I N 1.154 121.756 120.570 0.055 0.000 2.436 75 I HA 0.236 4.406 4.170 0.000 0.000 0.289 75 I C -0.188 175.946 176.117 0.028 0.000 1.010 75 I CA -1.367 59.945 61.300 0.019 0.000 1.098 75 I CB 2.251 40.240 38.000 -0.018 0.000 1.266 75 I HN -0.156 nan 8.210 nan 0.000 0.434 76 V N 4.671 124.556 119.914 -0.050 0.000 2.617 76 V HA -0.077 4.043 4.120 0.000 0.000 0.304 76 V C 0.265 176.212 176.094 -0.245 0.000 1.040 76 V CA 0.552 62.793 62.300 -0.099 0.000 1.149 76 V CB 0.602 32.379 31.823 -0.077 0.000 0.914 76 V HN 0.676 nan 8.190 nan 0.000 0.487 77 D N 3.647 123.843 120.400 -0.340 0.000 2.473 77 D HA 0.114 4.754 4.640 0.000 0.000 0.226 77 D C 0.472 176.467 176.300 -0.508 0.000 1.089 77 D CA -0.436 53.143 54.000 -0.701 0.000 0.883 77 D CB 0.573 41.030 40.800 -0.573 0.000 1.029 77 D HN 0.555 nan 8.370 nan 0.000 0.517 78 Y N 3.633 123.474 120.300 -0.765 0.000 2.224 78 Y HA -0.197 4.353 4.550 0.000 0.000 0.289 78 Y C 1.088 176.464 175.900 -0.873 0.000 1.146 78 Y CA 1.735 59.334 58.100 -0.835 0.000 1.182 78 Y CB -0.062 37.725 38.460 -1.121 0.000 0.983 78 Y HN 0.355 nan 8.280 nan 0.000 0.524 79 F N -0.155 119.542 119.950 -0.421 0.000 2.118 79 F HA -0.049 4.478 4.527 -0.000 0.000 0.293 79 F C 2.272 177.947 175.800 -0.207 0.000 1.102 79 F CA 1.212 58.916 58.000 -0.494 0.000 1.247 79 F CB -0.530 38.180 39.000 -0.483 0.000 1.017 79 F HN -0.259 nan 8.300 nan 0.000 0.475 80 K N 0.328 120.711 120.400 -0.028 0.000 2.147 80 K HA -0.200 4.120 4.320 0.000 0.000 0.205 80 K C 1.951 178.584 176.600 0.055 0.000 1.049 80 K CA 1.356 57.664 56.287 0.036 0.000 0.936 80 K CB -0.378 32.067 32.500 -0.092 0.000 0.722 80 K HN 0.413 nan 8.250 nan 0.000 0.446 81 Q N 0.314 120.046 119.800 -0.113 0.000 2.226 81 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 81 Q C 2.100 177.997 176.000 -0.172 0.000 0.975 81 Q CA 1.593 57.310 55.803 -0.143 0.000 0.866 81 Q CB -0.017 28.578 28.738 -0.239 0.000 0.915 81 Q HN 0.360 nan 8.270 nan 0.000 0.440 82 S N -0.502 115.033 115.700 -0.275 0.000 2.481 82 S HA -0.018 4.452 4.470 0.000 0.000 0.231 82 S C 0.447 174.825 174.600 -0.369 0.000 0.996 82 S CA -0.035 57.919 58.200 -0.410 0.000 0.942 82 S CB -0.129 62.720 63.200 -0.585 0.000 0.768 82 S HN 0.076 nan 8.310 nan 0.000 0.520 83 F N 2.465 122.420 119.950 0.009 0.000 2.370 83 F HA 0.424 4.951 4.527 0.000 0.000 0.324 83 F C -1.200 174.618 175.800 0.029 0.000 1.116 83 F CA -2.395 55.645 58.000 0.066 0.000 1.123 83 F CB 0.718 39.802 39.000 0.140 0.000 1.238 83 F HN -0.113 nan 8.300 nan 0.000 0.536 84 P HA -0.056 nan 4.420 nan 0.000 0.236 84 P C 0.596 178.019 177.300 0.206 0.000 1.177 84 P CA 1.052 64.321 63.100 0.281 0.000 0.773 84 P CB 0.238 32.031 31.700 0.154 0.000 0.878 85 E N 0.227 120.454 120.200 0.045 0.000 2.110 85 E HA 0.123 4.473 4.350 0.000 0.000 0.193 85 E C 1.400 177.947 176.600 -0.088 0.000 0.988 85 E CA 1.299 57.689 56.400 -0.016 0.000 0.804 85 E CB -0.693 28.976 29.700 -0.052 0.000 0.745 85 E HN 0.306 nan 8.360 nan 0.000 0.458 86 G N -0.687 107.893 108.800 -0.366 0.000 2.587 86 G HA2 -0.124 3.836 3.960 0.000 0.000 0.212 86 G HA3 -0.124 3.836 3.960 0.000 0.000 0.212 86 G C -0.904 173.803 174.900 -0.322 0.000 1.327 86 G CA -0.401 44.282 45.100 -0.695 0.000 0.898 86 G HN 0.342 nan 8.290 nan 0.000 0.551 87 Y N -1.826 118.281 120.300 -0.321 0.000 2.670 87 Y HA 0.854 5.404 4.550 -0.000 0.000 0.334 87 Y C -0.041 175.869 175.900 0.017 0.000 1.185 87 Y CA -0.460 57.575 58.100 -0.109 0.000 1.053 87 Y CB 0.934 39.376 38.460 -0.031 0.000 1.298 87 Y HN 1.848 nan 8.280 nan 0.000 0.459 88 S N 1.112 116.843 115.700 0.052 0.000 2.634 88 S HA 0.844 5.314 4.470 0.000 0.000 0.296 88 S C -1.422 173.294 174.600 0.194 0.000 1.104 88 S CA -0.636 57.504 58.200 -0.101 0.000 0.920 88 S CB 2.153 65.292 63.200 -0.101 0.000 1.111 88 S HN 1.426 nan 8.310 nan 0.000 0.493 89 W N 0.612 121.897 121.300 -0.026 0.000 3.031 89 W HA 0.765 5.425 4.660 -0.000 0.000 0.337 89 W C -1.397 175.040 176.519 -0.138 0.000 1.187 89 W CA -0.821 56.495 57.345 -0.049 0.000 1.166 89 W CB 0.999 30.437 29.460 -0.037 0.000 1.437 89 W HN 0.968 nan 8.180 nan 0.000 0.551 90 E N 1.996 122.343 120.200 0.246 0.000 2.343 90 E HA 0.769 5.120 4.350 0.000 0.000 0.270 90 E C -1.581 175.106 176.600 0.145 0.000 0.895 90 E CA -1.222 55.257 56.400 0.131 0.000 0.767 90 E CB 3.523 33.213 29.700 -0.017 0.000 1.248 90 E HN 0.543 nan 8.360 nan 0.000 0.440 91 R N 0.986 121.536 120.500 0.084 0.000 2.604 91 R HA 0.324 4.664 4.340 0.000 0.000 0.270 91 R C -1.610 174.592 176.300 -0.164 0.000 1.052 91 R CA -0.409 55.639 56.100 -0.086 0.000 0.902 91 R CB 2.167 32.380 30.300 -0.144 0.000 1.233 91 R HN 0.808 nan 8.270 nan 0.000 0.455 92 S N 3.749 119.327 115.700 -0.203 0.000 2.501 92 S HA 0.616 5.086 4.470 0.000 0.000 0.301 92 S C -0.273 174.154 174.600 -0.288 0.000 1.096 92 S CA -0.895 57.178 58.200 -0.212 0.000 1.063 92 S CB 1.593 64.706 63.200 -0.145 0.000 1.042 92 S HN 0.570 nan 8.310 nan 0.000 0.494 93 M N 3.455 122.878 119.600 -0.296 0.000 2.053 93 M HA 0.358 4.838 4.480 0.000 0.000 0.297 93 M C -0.792 175.384 176.300 -0.207 0.000 0.921 93 M CA -0.419 54.662 55.300 -0.365 0.000 0.918 93 M CB 1.535 33.820 32.600 -0.525 0.000 1.499 93 M HN 0.698 nan 8.290 nan 0.000 0.422 94 N N 3.100 121.687 118.700 -0.187 0.000 2.501 94 N HA 0.292 5.032 4.740 0.000 0.000 0.245 94 N C -1.752 173.676 175.510 -0.137 0.000 0.974 94 N CA -0.140 52.848 53.050 -0.103 0.000 0.941 94 N CB 0.574 39.019 38.487 -0.071 0.000 1.122 94 N HN 0.367 nan 8.380 nan 0.000 0.507 95 Y N 0.861 121.150 120.300 -0.019 0.000 2.301 95 Y HA 0.092 4.642 4.550 -0.000 0.000 0.328 95 Y C 1.927 177.787 175.900 -0.067 0.000 1.242 95 Y CA -0.402 57.656 58.100 -0.070 0.000 1.323 95 Y CB 0.960 39.435 38.460 0.026 0.000 1.266 95 Y HN 0.547 nan 8.280 nan 0.000 0.527 96 E N -0.191 120.025 120.200 0.028 0.000 2.204 96 E HA -0.224 4.126 4.350 0.000 0.000 0.195 96 E C 0.387 177.077 176.600 0.150 0.000 0.990 96 E CA 1.596 58.039 56.400 0.071 0.000 0.821 96 E CB -0.200 29.538 29.700 0.064 0.000 0.750 96 E HN 0.758 nan 8.360 nan 0.000 0.477 97 D N -0.423 120.135 120.400 0.263 0.000 2.325 97 D HA 0.111 4.751 4.640 0.000 0.000 0.225 97 D C 1.290 177.664 176.300 0.123 0.000 1.096 97 D CA 0.413 54.545 54.000 0.221 0.000 0.844 97 D CB 0.470 41.450 40.800 0.300 0.000 0.925 97 D HN 0.361 nan 8.370 nan 0.000 0.513 98 G N -0.574 108.274 108.800 0.081 0.000 2.217 98 G HA2 -0.191 3.769 3.960 0.000 0.000 0.246 98 G HA3 -0.191 3.769 3.960 0.000 0.000 0.246 98 G C 0.728 175.556 174.900 -0.120 0.000 0.990 98 G CA -0.065 45.031 45.100 -0.007 0.000 0.627 98 G HN 0.792 nan 8.290 nan 0.000 0.522 99 G N 0.135 108.807 108.800 -0.214 0.000 2.340 99 G HA2 0.491 4.451 3.960 0.000 0.000 0.245 99 G HA3 0.491 4.451 3.960 0.000 0.000 0.245 99 G C -0.181 174.443 174.900 -0.460 0.000 1.294 99 G CA 0.322 44.914 45.100 -0.846 0.000 0.896 99 G HN 0.862 nan 8.290 nan 0.000 0.522 100 I N 0.909 121.193 120.570 -0.478 0.000 2.569 100 I HA 0.282 4.452 4.170 0.000 0.000 0.290 100 I C -0.517 175.511 176.117 -0.148 0.000 1.088 100 I CA -0.663 60.544 61.300 -0.156 0.000 1.047 100 I CB 2.457 40.376 38.000 -0.135 0.000 1.237 100 I HN 0.335 nan 8.210 nan 0.000 0.421 101 C N 4.063 123.329 119.300 -0.057 0.000 2.408 101 C HA 0.534 4.994 4.460 0.000 0.000 0.321 101 C C -0.263 174.521 174.990 -0.344 0.000 1.245 101 C CA -0.781 58.087 59.018 -0.249 0.000 1.523 101 C CB 0.903 28.513 27.740 -0.216 0.000 2.178 101 C HN 0.618 nan 8.230 nan 0.000 0.488 102 N N 1.695 120.155 118.700 -0.401 0.000 2.399 102 N HA 0.778 5.518 4.740 0.000 0.000 0.295 102 N C -0.544 174.740 175.510 -0.377 0.000 1.048 102 N CA -0.006 52.855 53.050 -0.314 0.000 0.886 102 N CB 1.862 40.221 38.487 -0.213 0.000 1.185 102 N HN 0.907 nan 8.380 nan 0.000 0.487 103 A N 0.577 123.262 122.820 -0.225 0.000 2.498 103 A HA 0.827 5.147 4.320 0.000 0.000 0.298 103 A C -0.519 176.982 177.584 -0.138 0.000 1.075 103 A CA -0.635 51.320 52.037 -0.137 0.000 0.714 103 A CB 1.176 20.203 19.000 0.045 0.000 1.299 103 A HN 0.607 nan 8.150 nan 0.000 0.407 104 T N -0.645 113.716 114.554 -0.322 0.000 2.909 104 T HA 0.718 5.068 4.350 0.000 0.000 0.299 104 T C -1.112 173.076 174.700 -0.853 0.000 1.073 104 T CA -0.813 60.954 62.100 -0.555 0.000 0.999 104 T CB 1.808 70.484 68.868 -0.320 0.000 1.098 104 T HN 0.661 nan 8.240 nan 0.000 0.477 105 N N 0.879 118.815 118.700 -1.273 0.000 2.371 105 N HA 0.413 5.153 4.740 0.000 0.000 0.291 105 N C -2.247 172.826 175.510 -0.728 0.000 1.053 105 N CA -0.480 51.948 53.050 -1.037 0.000 0.870 105 N CB 2.368 39.997 38.487 -1.430 0.000 1.503 105 N HN 0.858 nan 8.380 nan 0.000 0.485 106 D N 3.061 123.225 120.400 -0.393 0.000 2.349 106 D HA 0.407 5.047 4.640 0.000 0.000 0.232 106 D C -0.523 175.680 176.300 -0.162 0.000 1.071 106 D CA -0.266 53.580 54.000 -0.256 0.000 0.832 106 D CB 0.536 41.250 40.800 -0.143 0.000 1.086 106 D HN 0.454 nan 8.370 nan 0.000 0.504 107 I N 3.771 124.217 120.570 -0.207 0.000 2.339 107 I HA 0.300 4.470 4.170 0.000 0.000 0.290 107 I C 0.707 176.920 176.117 0.161 0.000 0.994 107 I CA -0.489 60.815 61.300 0.006 0.000 1.191 107 I CB 1.534 39.450 38.000 -0.140 0.000 1.343 107 I HN 0.371 nan 8.210 nan 0.000 0.458 108 T N 3.648 118.375 114.554 0.288 0.000 2.905 108 T HA 0.750 5.100 4.350 0.000 0.000 0.283 108 T C -0.764 174.198 174.700 0.436 0.000 1.031 108 T CA -0.879 61.405 62.100 0.307 0.000 1.002 108 T CB 2.178 71.147 68.868 0.169 0.000 1.200 108 T HN 0.294 nan 8.240 nan 0.000 0.560 109 L N 1.122 122.547 121.223 0.336 0.000 2.406 109 L HA 0.676 5.016 4.340 0.000 0.000 0.272 109 L C -1.779 175.143 176.870 0.087 0.000 0.980 109 L CA -0.346 54.619 54.840 0.209 0.000 0.831 109 L CB 1.793 44.003 42.059 0.253 0.000 1.253 109 L HN 0.829 nan 8.230 nan 0.000 0.406 110 D N 4.134 124.544 120.400 0.016 0.000 2.446 110 D HA 0.610 5.250 4.640 0.000 0.000 0.251 110 D C 0.746 177.023 176.300 -0.038 0.000 1.137 110 D CA 0.983 54.985 54.000 0.003 0.000 0.890 110 D CB 1.111 41.920 40.800 0.015 0.000 1.071 110 D HN 0.913 nan 8.370 nan 0.000 0.528 111 G N 4.521 113.300 108.800 -0.035 0.000 2.602 111 G HA2 -0.331 3.629 3.960 0.000 0.000 0.310 111 G HA3 -0.331 3.629 3.960 0.000 0.000 0.310 111 G C 0.550 175.388 174.900 -0.104 0.000 1.183 111 G CA 0.607 45.677 45.100 -0.049 0.000 0.979 111 G HN 0.634 nan 8.290 nan 0.000 0.545 112 D N 0.209 120.544 120.400 -0.108 0.000 2.427 112 D HA 0.362 5.002 4.640 0.000 0.000 0.224 112 D C 0.231 176.406 176.300 -0.209 0.000 1.157 112 D CA 0.407 54.313 54.000 -0.156 0.000 0.828 112 D CB -0.281 40.473 40.800 -0.077 0.000 0.974 112 D HN 0.665 nan 8.370 nan 0.000 0.498 113 C N 1.246 120.416 119.300 -0.217 0.000 2.346 113 C HA 0.487 4.947 4.460 0.000 0.000 0.326 113 C C -0.770 174.112 174.990 -0.181 0.000 1.224 113 C CA -0.784 58.135 59.018 -0.166 0.000 1.408 113 C CB -0.714 26.986 27.740 -0.065 0.000 2.089 113 C HN 0.271 nan 8.230 nan 0.000 0.456 114 Y N 5.839 126.162 120.300 0.038 0.000 2.359 114 Y HA 0.497 5.047 4.550 0.000 0.000 0.330 114 Y C 0.837 176.754 175.900 0.027 0.000 1.143 114 Y CA -0.318 57.845 58.100 0.105 0.000 1.318 114 Y CB 0.501 39.119 38.460 0.263 0.000 1.234 114 Y HN 0.392 nan 8.280 nan 0.000 0.522 115 I N 4.603 125.347 120.570 0.291 0.000 2.389 115 I HA 0.187 4.357 4.170 0.000 0.000 0.288 115 I C -1.045 175.284 176.117 0.354 0.000 0.999 115 I CA -1.403 59.996 61.300 0.165 0.000 1.129 115 I CB 0.789 38.865 38.000 0.127 0.000 1.288 115 I HN 0.443 nan 8.210 nan 0.000 0.444 116 Y N 3.415 123.790 120.300 0.125 0.000 2.341 116 Y HA 0.445 4.995 4.550 0.000 0.000 0.337 116 Y C 0.538 176.459 175.900 0.035 0.000 1.014 116 Y CA -1.791 56.352 58.100 0.072 0.000 1.111 116 Y CB 1.097 39.624 38.460 0.111 0.000 1.194 116 Y HN 0.524 nan 8.280 nan 0.000 0.462 117 E N 3.987 124.268 120.200 0.134 0.000 2.073 117 E HA 0.553 4.903 4.350 0.000 0.000 0.269 117 E C -1.388 175.189 176.600 -0.039 0.000 0.917 117 E CA -0.232 56.194 56.400 0.043 0.000 0.757 117 E CB 0.525 30.227 29.700 0.004 0.000 1.111 117 E HN 0.637 nan 8.360 nan 0.000 0.410 118 I N 3.646 124.214 120.570 -0.003 0.000 2.441 118 I HA 0.450 4.620 4.170 0.000 0.000 0.295 118 I C -0.209 175.873 176.117 -0.057 0.000 0.994 118 I CA -0.958 60.301 61.300 -0.068 0.000 1.144 118 I CB 1.787 39.806 38.000 0.030 0.000 1.314 118 I HN 0.370 nan 8.210 nan 0.000 0.445 119 R N 5.517 125.956 120.500 -0.100 0.000 2.599 119 R HA 0.593 4.933 4.340 0.000 0.000 0.295 119 R C -1.983 174.316 176.300 -0.001 0.000 0.963 119 R CA -0.441 55.620 56.100 -0.064 0.000 0.883 119 R CB 1.263 31.506 30.300 -0.095 0.000 1.171 119 R HN 0.507 nan 8.270 nan 0.000 0.450 120 F N 3.551 123.425 119.950 -0.127 0.000 2.562 120 F HA 0.479 5.006 4.527 0.000 0.000 0.319 120 F C -1.433 174.345 175.800 -0.036 0.000 1.154 120 F CA -0.526 57.435 58.000 -0.065 0.000 0.931 120 F CB 1.910 40.910 39.000 0.001 0.000 1.198 120 F HN 0.514 nan 8.300 nan 0.000 0.444 121 D N 4.910 125.094 120.400 -0.360 0.000 2.476 121 D HA 0.328 4.968 4.640 0.000 0.000 0.251 121 D C -0.521 175.616 176.300 -0.272 0.000 1.291 121 D CA -0.319 53.577 54.000 -0.174 0.000 0.939 121 D CB 2.051 42.779 40.800 -0.121 0.000 1.221 121 D HN 0.754 nan 8.370 nan 0.000 0.567 122 G N 0.488 109.252 108.800 -0.060 0.000 2.416 122 G HA2 0.646 4.606 3.960 0.000 0.000 0.329 122 G HA3 0.646 4.606 3.960 0.000 0.000 0.329 122 G C -0.122 174.806 174.900 0.047 0.000 1.173 122 G CA -0.586 44.532 45.100 0.030 0.000 0.929 122 G HN 0.313 nan 8.290 nan 0.000 0.475 123 V N -0.598 119.259 119.914 -0.095 0.000 3.130 123 V HA 0.709 4.829 4.120 0.000 0.000 0.310 123 V C 0.210 176.163 176.094 -0.235 0.000 1.158 123 V CA -1.163 61.084 62.300 -0.087 0.000 1.029 123 V CB 1.858 33.635 31.823 -0.077 0.000 1.057 123 V HN 0.751 nan 8.190 nan 0.000 0.436 124 N N -0.434 118.200 118.700 -0.109 0.000 2.776 124 N HA -0.175 4.565 4.740 0.000 0.000 0.250 124 N C -0.739 174.674 175.510 -0.161 0.000 1.112 124 N CA 1.061 54.041 53.050 -0.117 0.000 0.733 124 N CB -1.504 36.903 38.487 -0.134 0.000 1.097 124 N HN 0.752 nan 8.380 nan 0.000 0.558 125 F N 1.493 121.447 119.950 0.007 0.000 2.472 125 F HA 0.274 4.801 4.527 0.000 0.000 0.364 125 F C -1.329 174.471 175.800 0.000 0.000 1.090 125 F CA -1.709 56.288 58.000 -0.006 0.000 1.188 125 F CB 0.316 39.290 39.000 -0.044 0.000 1.105 125 F HN -0.110 nan 8.300 nan 0.000 0.536 126 P HA 0.063 nan 4.420 nan 0.000 0.268 126 P C 0.191 177.538 177.300 0.078 0.000 1.205 126 P CA -0.005 63.153 63.100 0.097 0.000 0.771 126 P CB 0.905 32.648 31.700 0.071 0.000 0.858 127 A N 3.587 126.439 122.820 0.054 0.000 1.940 127 A HA -0.188 4.132 4.320 0.000 0.000 0.219 127 A C 1.378 178.964 177.584 0.002 0.000 1.176 127 A CA 1.532 53.588 52.037 0.031 0.000 0.631 127 A CB -0.790 18.226 19.000 0.026 0.000 0.814 127 A HN 0.582 nan 8.150 nan 0.000 0.446 128 N N -0.008 118.691 118.700 -0.000 0.000 2.279 128 N HA 0.155 4.895 4.740 0.000 0.000 0.226 128 N C 0.519 176.005 175.510 -0.041 0.000 1.126 128 N CA 0.572 53.609 53.050 -0.022 0.000 0.846 128 N CB 0.587 39.066 38.487 -0.014 0.000 1.050 128 N HN 0.410 nan 8.380 nan 0.000 0.502 129 G N 1.324 110.098 108.800 -0.044 0.000 2.522 129 G HA2 0.233 4.193 3.960 0.000 0.000 0.304 129 G HA3 0.233 4.193 3.960 0.000 0.000 0.304 129 G C -1.424 173.363 174.900 -0.189 0.000 1.210 129 G CA -0.962 44.079 45.100 -0.099 0.000 0.960 129 G HN -0.097 nan 8.290 nan 0.000 0.497 130 P HA -0.060 nan 4.420 nan 0.000 0.223 130 P C 1.774 178.866 177.300 -0.346 0.000 1.151 130 P CA 0.447 63.325 63.100 -0.370 0.000 0.787 130 P CB 0.252 31.620 31.700 -0.553 0.000 0.788 131 V N 0.107 119.794 119.914 -0.378 0.000 2.302 131 V HA -0.164 3.956 4.120 0.000 0.000 0.243 131 V C 2.620 178.546 176.094 -0.280 0.000 1.036 131 V CA 1.679 63.733 62.300 -0.410 0.000 1.020 131 V CB -1.056 30.293 31.823 -0.790 0.000 0.657 131 V HN 0.008 nan 8.190 nan 0.000 0.453 132 M N -0.449 119.031 119.600 -0.200 0.000 2.394 132 M HA -0.075 4.405 4.480 0.000 0.000 0.264 132 M C 1.889 178.128 176.300 -0.101 0.000 1.073 132 M CA 1.318 56.555 55.300 -0.104 0.000 1.111 132 M CB -1.102 31.478 32.600 -0.034 0.000 1.401 132 M HN 0.414 nan 8.290 nan 0.000 0.448 133 Q N 0.274 120.002 119.800 -0.121 0.000 2.360 133 Q HA 0.085 4.425 4.340 0.000 0.000 0.202 133 Q C -0.272 175.652 176.000 -0.126 0.000 0.915 133 Q CA -0.170 55.569 55.803 -0.108 0.000 0.943 133 Q CB 0.264 28.944 28.738 -0.096 0.000 1.064 133 Q HN 0.377 nan 8.270 nan 0.000 0.511 134 K N 0.606 120.909 120.400 -0.162 0.000 3.278 134 K HA -0.229 4.091 4.320 0.000 0.000 0.270 134 K C 0.078 176.587 176.600 -0.152 0.000 0.955 134 K CA 0.371 56.550 56.287 -0.180 0.000 0.723 134 K CB -0.782 31.615 32.500 -0.171 0.000 1.382 134 K HN 0.241 nan 8.250 nan 0.000 0.461 135 R N 0.377 120.777 120.500 -0.166 0.000 2.427 135 R HA 0.007 4.347 4.340 0.000 0.000 0.262 135 R C 0.563 176.773 176.300 -0.151 0.000 0.943 135 R CA 0.460 56.475 56.100 -0.141 0.000 1.081 135 R CB 0.541 30.756 30.300 -0.141 0.000 1.166 135 R HN 0.413 nan 8.270 nan 0.000 0.534 136 T N -3.173 111.276 114.554 -0.175 0.000 2.909 136 T HA 0.280 4.630 4.350 0.000 0.000 0.289 136 T C 1.092 175.709 174.700 -0.139 0.000 1.005 136 T CA -0.721 61.272 62.100 -0.178 0.000 1.084 136 T CB 2.021 70.754 68.868 -0.225 0.000 0.975 136 T HN -0.213 nan 8.240 nan 0.000 0.509 137 V N 1.720 121.558 119.914 -0.127 0.000 2.840 137 V HA 0.370 4.490 4.120 0.000 0.000 0.234 137 V C 0.496 176.557 176.094 -0.054 0.000 1.159 137 V CA 0.862 63.121 62.300 -0.068 0.000 1.194 137 V CB -0.286 31.508 31.823 -0.049 0.000 0.971 137 V HN 1.154 nan 8.190 nan 0.000 0.494 138 K N -1.484 118.863 120.400 -0.088 0.000 2.597 138 K HA 0.277 4.597 4.320 0.000 0.000 0.282 138 K C -2.112 174.436 176.600 -0.087 0.000 0.975 138 K CA -0.824 55.434 56.287 -0.048 0.000 0.867 138 K CB 0.819 33.343 32.500 0.041 0.000 1.465 138 K HN 0.031 nan 8.250 nan 0.000 0.417 139 W N 2.100 123.434 121.300 0.056 0.000 2.266 139 W HA 0.194 4.854 4.660 -0.000 0.000 0.317 139 W C 0.321 176.838 176.519 -0.003 0.000 1.310 139 W CA -0.208 57.157 57.345 0.034 0.000 1.207 139 W CB 0.803 30.264 29.460 0.002 0.000 1.199 139 W HN 0.309 nan 8.180 nan 0.000 0.544 140 E N 3.806 124.176 120.200 0.283 0.000 2.373 140 E HA 0.107 4.457 4.350 0.000 0.000 0.267 140 E C -1.958 174.703 176.600 0.103 0.000 1.032 140 E CA -1.761 54.735 56.400 0.160 0.000 0.889 140 E CB -0.083 29.683 29.700 0.110 0.000 0.984 140 E HN 0.023 nan 8.360 nan 0.000 0.425 141 P HA -0.060 nan 4.420 nan 0.000 0.265 141 P C -0.475 176.855 177.300 0.050 0.000 1.187 141 P CA 0.421 63.563 63.100 0.071 0.000 0.766 141 P CB 0.548 32.335 31.700 0.146 0.000 0.820 142 S N 0.827 116.555 115.700 0.047 0.000 2.667 142 S HA 0.763 5.233 4.470 0.000 0.000 0.292 142 S C -0.908 173.739 174.600 0.078 0.000 1.126 142 S CA -0.623 57.589 58.200 0.020 0.000 0.881 142 S CB 1.460 64.614 63.200 -0.077 0.000 1.132 142 S HN 0.230 nan 8.310 nan 0.000 0.492 143 T N 1.353 115.950 114.554 0.071 0.000 2.906 143 T HA 0.427 4.777 4.350 0.000 0.000 0.302 143 T C -0.969 173.806 174.700 0.124 0.000 1.002 143 T CA -0.462 61.709 62.100 0.119 0.000 0.988 143 T CB 1.178 70.117 68.868 0.119 0.000 0.972 143 T HN 0.734 nan 8.240 nan 0.000 0.447 144 E N 2.877 123.166 120.200 0.149 0.000 2.283 144 E HA 0.278 4.628 4.350 0.000 0.000 0.278 144 E C -0.652 175.975 176.600 0.045 0.000 1.027 144 E CA -0.681 55.778 56.400 0.098 0.000 0.843 144 E CB 0.681 30.481 29.700 0.166 0.000 1.062 144 E HN 0.359 nan 8.360 nan 0.000 0.401 145 K N 3.882 124.284 120.400 0.003 0.000 2.234 145 K HA 0.317 4.637 4.320 0.000 0.000 0.277 145 K C -1.033 175.370 176.600 -0.329 0.000 1.038 145 K CA -0.490 55.672 56.287 -0.209 0.000 0.888 145 K CB 0.851 33.315 32.500 -0.060 0.000 1.091 145 K HN 0.315 nan 8.250 nan 0.000 0.467 146 L N 4.554 125.368 121.223 -0.681 0.000 2.346 146 L HA 0.544 4.884 4.340 0.000 0.000 0.276 146 L C -0.880 175.576 176.870 -0.689 0.000 1.006 146 L CA -0.701 53.752 54.840 -0.646 0.000 0.817 146 L CB 0.702 42.317 42.059 -0.740 0.000 1.272 146 L HN 0.563 nan 8.230 nan 0.000 0.421 147 Y N 0.352 120.326 120.300 -0.543 0.000 2.624 147 Y HA 0.756 5.306 4.550 0.000 0.000 0.334 147 Y C -1.282 174.495 175.900 -0.205 0.000 1.155 147 Y CA -1.596 56.272 58.100 -0.386 0.000 1.046 147 Y CB 0.797 39.023 38.460 -0.390 0.000 1.316 147 Y HN 0.146 nan 8.280 nan 0.000 0.457 148 V N 3.082 122.974 119.914 -0.036 0.000 2.509 148 V HA 0.611 4.731 4.120 0.000 0.000 0.284 148 V C -0.250 175.861 176.094 0.027 0.000 1.047 148 V CA -0.438 61.806 62.300 -0.093 0.000 0.952 148 V CB 1.226 33.016 31.823 -0.055 0.000 0.988 148 V HN 0.800 nan 8.190 nan 0.000 0.469 149 R N 3.190 123.663 120.500 -0.046 0.000 2.538 149 R HA 0.394 4.734 4.340 0.000 0.000 0.292 149 R C -0.871 175.422 176.300 -0.012 0.000 1.008 149 R CA -0.412 55.703 56.100 0.025 0.000 0.896 149 R CB 1.079 31.427 30.300 0.080 0.000 1.187 149 R HN 0.788 nan 8.270 nan 0.000 0.440 150 D N 3.591 123.995 120.400 0.006 0.000 2.723 150 D HA -0.176 4.464 4.640 0.000 0.000 0.236 150 D C 0.636 176.932 176.300 -0.007 0.000 1.138 150 D CA 1.842 55.842 54.000 -0.000 0.000 0.676 150 D CB -1.171 39.628 40.800 -0.002 0.000 1.069 150 D HN 1.096 nan 8.370 nan 0.000 0.430 151 G N -2.004 106.790 108.800 -0.009 0.000 2.168 151 G HA2 -0.261 3.699 3.960 0.000 0.000 0.263 151 G HA3 -0.261 3.699 3.960 0.000 0.000 0.263 151 G C 0.298 175.192 174.900 -0.009 0.000 0.977 151 G CA 0.551 45.648 45.100 -0.004 0.000 0.659 151 G HN 0.805 nan 8.290 nan 0.000 0.533 152 V N -0.297 119.586 119.914 -0.051 0.000 3.046 152 V HA 0.841 4.961 4.120 0.000 0.000 0.316 152 V C -0.302 175.655 176.094 -0.228 0.000 1.104 152 V CA -1.054 61.196 62.300 -0.084 0.000 1.006 152 V CB 1.932 33.734 31.823 -0.035 0.000 1.058 152 V HN 0.543 nan 8.190 nan 0.000 0.440 153 L N 4.868 125.872 121.223 -0.364 0.000 2.289 153 L HA 0.591 4.931 4.340 0.000 0.000 0.285 153 L C -0.291 176.426 176.870 -0.254 0.000 1.049 153 L CA 0.094 54.656 54.840 -0.464 0.000 0.804 153 L CB 1.035 42.562 42.059 -0.886 0.000 1.195 153 L HN 0.511 nan 8.230 nan 0.000 0.428 154 K N 3.487 123.602 120.400 -0.476 0.000 2.156 154 K HA 0.782 5.102 4.320 0.000 0.000 0.254 154 K C -0.326 176.011 176.600 -0.439 0.000 0.950 154 K CA -0.579 55.380 56.287 -0.546 0.000 0.849 154 K CB 1.860 33.765 32.500 -0.991 0.000 1.100 154 K HN 0.775 nan 8.250 nan 0.000 0.434 155 G N 1.897 110.584 108.800 -0.188 0.000 2.683 155 G HA2 0.426 4.386 3.960 0.000 0.000 0.299 155 G HA3 0.426 4.386 3.960 0.000 0.000 0.299 155 G C -1.255 173.623 174.900 -0.037 0.000 1.432 155 G CA -0.465 44.615 45.100 -0.033 0.000 0.978 155 G HN 0.334 nan 8.290 nan 0.000 0.513 156 D N 0.604 121.026 120.400 0.035 0.000 2.362 156 D HA 0.567 5.207 4.640 0.000 0.000 0.247 156 D C -0.816 175.502 176.300 0.030 0.000 1.050 156 D CA -0.332 53.704 54.000 0.060 0.000 0.839 156 D CB 2.803 43.682 40.800 0.131 0.000 1.283 156 D HN 0.310 nan 8.370 nan 0.000 0.477 157 V N 2.162 122.073 119.914 -0.006 0.000 2.777 157 V HA 0.330 4.450 4.120 0.000 0.000 0.306 157 V C -1.374 174.622 176.094 -0.163 0.000 1.112 157 V CA -0.768 61.474 62.300 -0.098 0.000 0.917 157 V CB 1.932 33.643 31.823 -0.186 0.000 1.018 157 V HN 0.450 nan 8.190 nan 0.000 0.426 158 N N 7.482 126.106 118.700 -0.127 0.000 2.408 158 N HA 0.525 5.265 4.740 0.000 0.000 0.257 158 N C -0.457 174.933 175.510 -0.200 0.000 1.064 158 N CA -0.299 52.672 53.050 -0.131 0.000 0.952 158 N CB 0.784 39.233 38.487 -0.064 0.000 1.093 158 N HN 0.536 nan 8.380 nan 0.000 0.490 159 M N 1.655 121.098 119.600 -0.262 0.000 2.644 159 M HA 0.666 5.146 4.480 0.000 0.000 0.316 159 M C -0.542 175.781 176.300 0.039 0.000 1.200 159 M CA -0.866 54.285 55.300 -0.248 0.000 0.944 159 M CB 1.787 33.953 32.600 -0.724 0.000 1.691 159 M HN 0.490 nan 8.290 nan 0.000 0.471 160 A N 2.646 125.589 122.820 0.205 0.000 2.408 160 A HA 0.746 5.066 4.320 0.000 0.000 0.295 160 A C -1.269 176.501 177.584 0.310 0.000 1.040 160 A CA -0.654 51.518 52.037 0.224 0.000 0.707 160 A CB 1.191 20.228 19.000 0.061 0.000 1.235 160 A HN 0.817 nan 8.150 nan 0.000 0.418 161 L N 2.531 123.837 121.223 0.138 0.000 2.305 161 L HA 0.408 4.748 4.340 0.000 0.000 0.281 161 L C 0.999 177.931 176.870 0.102 0.000 1.085 161 L CA -0.368 54.425 54.840 -0.078 0.000 0.813 161 L CB 1.668 43.551 42.059 -0.294 0.000 1.157 161 L HN 0.850 nan 8.230 nan 0.000 0.436 162 S N 4.312 120.025 115.700 0.022 0.000 2.545 162 S HA 0.568 5.038 4.470 0.000 0.000 0.275 162 S C -0.288 174.221 174.600 -0.152 0.000 1.299 162 S CA -0.834 57.255 58.200 -0.185 0.000 1.048 162 S CB 0.806 63.919 63.200 -0.146 0.000 0.938 162 S HN 0.438 nan 8.310 nan 0.000 0.496 163 L N 1.533 122.651 121.223 -0.176 0.000 2.365 163 L HA 0.468 4.808 4.340 0.000 0.000 0.267 163 L C 0.728 177.530 176.870 -0.113 0.000 1.033 163 L CA -1.078 53.683 54.840 -0.131 0.000 0.802 163 L CB 0.675 42.665 42.059 -0.115 0.000 1.267 163 L HN 0.703 nan 8.230 nan 0.000 0.457 164 E N 0.631 120.776 120.200 -0.092 0.000 2.465 164 E HA 0.146 4.496 4.350 0.000 0.000 0.260 164 E C 0.692 177.253 176.600 -0.065 0.000 0.980 164 E CA 0.888 57.248 56.400 -0.067 0.000 0.927 164 E CB 0.344 30.009 29.700 -0.059 0.000 0.934 164 E HN 0.855 nan 8.360 nan 0.000 0.459 165 G N 2.420 111.188 108.800 -0.053 0.000 2.175 165 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 165 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 165 G C 0.703 175.569 174.900 -0.057 0.000 0.982 165 G CA -0.144 44.929 45.100 -0.046 0.000 0.641 165 G HN 1.226 nan 8.290 nan 0.000 0.527 166 G N -0.445 108.303 108.800 -0.086 0.000 2.569 166 G HA2 0.393 4.353 3.960 0.000 0.000 0.259 166 G HA3 0.393 4.353 3.960 0.000 0.000 0.259 166 G C 1.655 176.454 174.900 -0.168 0.000 1.263 166 G CA 1.624 46.642 45.100 -0.137 0.000 0.928 166 G HN 2.662 nan 8.290 nan 0.000 0.572 167 G N -1.428 107.262 108.800 -0.183 0.000 2.915 167 G HA2 0.154 4.114 3.960 0.000 0.000 0.291 167 G HA3 0.154 4.114 3.960 0.000 0.000 0.291 167 G C -0.147 174.499 174.900 -0.423 0.000 1.445 167 G CA 0.895 45.882 45.100 -0.188 0.000 0.938 167 G HN 1.739 nan 8.290 nan 0.000 0.556 168 H N -1.475 117.636 119.070 0.069 0.000 2.768 168 H HA 0.492 5.048 4.556 -0.000 0.000 0.371 168 H C -1.292 174.138 175.328 0.170 0.000 1.151 168 H CA -0.399 55.707 56.048 0.097 0.000 1.165 168 H CB 2.132 31.940 29.762 0.077 0.000 1.722 168 H HN 0.594 nan 8.280 nan 0.000 0.543 169 Y N 2.457 122.847 120.300 0.150 0.000 2.328 169 Y HA 0.357 4.907 4.550 -0.000 0.000 0.333 169 Y C -0.477 175.544 175.900 0.201 0.000 0.958 169 Y CA -0.742 57.444 58.100 0.144 0.000 1.167 169 Y CB 0.686 39.203 38.460 0.095 0.000 1.151 169 Y HN 0.495 nan 8.280 nan 0.000 0.470 170 R N 3.991 124.460 120.500 -0.051 0.000 2.536 170 R HA 0.703 5.043 4.340 0.000 0.000 0.279 170 R C -1.358 174.831 176.300 -0.185 0.000 1.001 170 R CA -0.655 55.410 56.100 -0.059 0.000 1.027 170 R CB 1.462 31.757 30.300 -0.009 0.000 1.096 170 R HN 0.762 nan 8.270 nan 0.000 0.502 171 C N 1.574 120.799 119.300 -0.126 0.000 2.701 171 C HA 0.320 4.780 4.460 0.000 0.000 0.336 171 C C -1.600 173.327 174.990 -0.104 0.000 1.123 171 C CA -0.765 58.109 59.018 -0.239 0.000 1.326 171 C CB 1.285 28.779 27.740 -0.410 0.000 1.833 171 C HN 0.726 nan 8.230 nan 0.000 0.473 172 D N 4.157 124.518 120.400 -0.066 0.000 2.317 172 D HA 0.375 5.015 4.640 0.000 0.000 0.234 172 D C -0.543 175.841 176.300 0.139 0.000 1.112 172 D CA 0.361 54.364 54.000 0.005 0.000 0.840 172 D CB 0.721 41.509 40.800 -0.020 0.000 1.078 172 D HN 0.496 nan 8.370 nan 0.000 0.486 173 F N 1.718 121.551 119.950 -0.195 0.000 2.408 173 F HA 0.337 4.864 4.527 -0.000 0.000 0.344 173 F C 1.041 176.740 175.800 -0.167 0.000 1.112 173 F CA -0.687 57.184 58.000 -0.215 0.000 1.096 173 F CB 1.451 40.288 39.000 -0.272 0.000 1.129 173 F HN -0.169 nan 8.300 nan 0.000 0.486 174 K N 2.745 123.123 120.400 -0.035 0.000 2.579 174 K HA 0.358 4.678 4.320 0.000 0.000 0.250 174 K C -1.140 175.364 176.600 -0.161 0.000 0.952 174 K CA -0.561 55.684 56.287 -0.071 0.000 0.857 174 K CB 2.182 34.650 32.500 -0.053 0.000 1.123 174 K HN 0.479 nan 8.250 nan 0.000 0.433 175 T N 1.333 115.755 114.554 -0.220 0.000 2.855 175 T HA 0.388 4.738 4.350 0.000 0.000 0.281 175 T C -0.304 174.154 174.700 -0.404 0.000 1.007 175 T CA -0.549 61.318 62.100 -0.387 0.000 1.009 175 T CB 1.612 70.080 68.868 -0.667 0.000 0.983 175 T HN 0.306 nan 8.240 nan 0.000 0.455 176 T N 2.920 117.264 114.554 -0.350 0.000 2.792 176 T HA 0.525 4.875 4.350 0.000 0.000 0.280 176 T C -1.178 173.404 174.700 -0.197 0.000 0.990 176 T CA -0.517 61.437 62.100 -0.245 0.000 0.960 176 T CB 0.404 69.207 68.868 -0.110 0.000 0.939 176 T HN 0.415 nan 8.240 nan 0.000 0.439 177 Y N 1.688 122.044 120.300 0.093 0.000 2.352 177 Y HA 0.558 5.108 4.550 0.000 0.000 0.339 177 Y C 0.546 176.594 175.900 0.247 0.000 0.992 177 Y CA -1.024 57.251 58.100 0.292 0.000 1.100 177 Y CB 1.515 40.170 38.460 0.325 0.000 1.192 177 Y HN 0.372 nan 8.280 nan 0.000 0.458 178 K N 2.426 123.129 120.400 0.506 0.000 2.616 178 K HA 0.655 4.975 4.320 0.000 0.000 0.241 178 K C -0.726 176.062 176.600 0.314 0.000 0.961 178 K CA -0.619 55.870 56.287 0.337 0.000 0.942 178 K CB 1.640 34.245 32.500 0.176 0.000 1.153 178 K HN 0.778 nan 8.250 nan 0.000 0.452 179 A N 2.419 125.376 122.820 0.227 0.000 2.483 179 A HA 0.069 4.389 4.320 0.000 0.000 0.238 179 A C 0.821 178.386 177.584 -0.032 0.000 1.070 179 A CA 0.066 52.065 52.037 -0.064 0.000 0.770 179 A CB 0.336 19.044 19.000 -0.486 0.000 1.008 179 A HN 0.644 nan 8.150 nan 0.000 0.497 180 K N 0.522 120.880 120.400 -0.071 0.000 2.366 180 K HA -0.013 4.307 4.320 0.000 0.000 0.198 180 K C 0.324 176.887 176.600 -0.062 0.000 1.044 180 K CA 1.146 57.401 56.287 -0.052 0.000 0.973 180 K CB -0.198 32.267 32.500 -0.057 0.000 0.767 180 K HN 0.829 nan 8.250 nan 0.000 0.475 181 K N -0.888 119.453 120.400 -0.100 0.000 2.443 181 K HA 0.374 4.694 4.320 0.000 0.000 0.251 181 K C -0.407 176.127 176.600 -0.111 0.000 0.972 181 K CA -0.887 55.347 56.287 -0.089 0.000 0.833 181 K CB 1.822 34.269 32.500 -0.087 0.000 1.317 181 K HN -0.349 nan 8.250 nan 0.000 0.441 182 V N 2.151 122.018 119.914 -0.078 0.000 2.557 182 V HA 0.091 4.211 4.120 0.000 0.000 0.301 182 V C 0.336 176.360 176.094 -0.117 0.000 1.026 182 V CA -0.036 62.219 62.300 -0.075 0.000 1.137 182 V CB 0.171 31.968 31.823 -0.043 0.000 0.917 182 V HN 0.613 nan 8.190 nan 0.000 0.484 183 V N 2.395 122.221 119.914 -0.146 0.000 3.141 183 V HA 0.586 4.706 4.120 0.000 0.000 0.312 183 V C -0.321 175.716 176.094 -0.096 0.000 1.157 183 V CA -1.228 60.963 62.300 -0.183 0.000 1.041 183 V CB 1.760 33.347 31.823 -0.393 0.000 1.071 183 V HN 0.749 nan 8.190 nan 0.000 0.441 184 Q N 0.826 120.573 119.800 -0.087 0.000 2.311 184 Q HA 0.417 4.757 4.340 0.000 0.000 0.272 184 Q C -1.016 174.988 176.000 0.006 0.000 1.012 184 Q CA -0.081 55.698 55.803 -0.040 0.000 0.891 184 Q CB 0.711 29.420 28.738 -0.048 0.000 1.201 184 Q HN 0.718 nan 8.270 nan 0.000 0.391 185 L N 7.251 128.491 121.223 0.027 0.000 2.292 185 L HA 0.476 4.816 4.340 0.000 0.000 0.284 185 L C -1.898 174.975 176.870 0.005 0.000 1.065 185 L CA -2.098 52.766 54.840 0.041 0.000 0.806 185 L CB 0.910 42.981 42.059 0.019 0.000 1.175 185 L HN 0.656 nan 8.230 nan 0.000 0.431 186 P HA 0.196 nan 4.420 nan 0.000 0.279 186 P C -1.080 176.252 177.300 0.053 0.000 1.252 186 P CA -0.631 62.470 63.100 0.002 0.000 0.811 186 P CB 0.882 32.580 31.700 -0.003 0.000 1.035 187 D N -0.099 120.347 120.400 0.076 0.000 2.361 187 D HA 0.029 4.669 4.640 0.000 0.000 0.239 187 D C 0.028 176.457 176.300 0.215 0.000 1.200 187 D CA 0.126 54.201 54.000 0.124 0.000 0.915 187 D CB 0.024 40.886 40.800 0.104 0.000 1.170 187 D HN 0.348 nan 8.370 nan 0.000 0.444 188 Y N 1.976 122.304 120.300 0.046 0.000 2.810 188 Y HA -0.067 4.483 4.550 -0.000 0.000 0.332 188 Y C 0.858 176.694 175.900 -0.107 0.000 1.243 188 Y CA 0.924 58.992 58.100 -0.054 0.000 1.537 188 Y CB 0.072 38.467 38.460 -0.108 0.000 1.265 188 Y HN 0.375 nan 8.280 nan 0.000 0.572 189 H N 3.350 122.145 119.070 -0.458 0.000 2.918 189 H HA 0.433 4.990 4.556 0.000 0.000 0.303 189 H C -2.050 172.756 175.328 -0.870 0.000 1.380 189 H CA -1.302 54.438 56.048 -0.513 0.000 1.134 189 H CB 0.701 30.354 29.762 -0.182 0.000 1.842 189 H HN 0.501 nan 8.280 nan 0.000 0.533 190 F N -0.187 119.624 119.950 -0.233 0.000 2.563 190 F HA 0.564 5.091 4.527 -0.000 0.000 0.316 190 F C -0.311 175.245 175.800 -0.406 0.000 1.076 190 F CA -1.052 56.699 58.000 -0.415 0.000 0.921 190 F CB 2.525 41.153 39.000 -0.620 0.000 1.209 190 F HN 0.259 nan 8.300 nan 0.000 0.462 191 V N 1.976 121.815 119.914 -0.125 0.000 2.443 191 V HA 0.288 4.408 4.120 0.000 0.000 0.293 191 V C -0.928 175.049 176.094 -0.194 0.000 1.021 191 V CA -0.936 61.247 62.300 -0.195 0.000 0.848 191 V CB 1.557 33.218 31.823 -0.269 0.000 0.998 191 V HN 0.594 nan 8.190 nan 0.000 0.424 192 D N 3.550 123.911 120.400 -0.064 0.000 2.389 192 D HA 0.323 4.963 4.640 0.000 0.000 0.247 192 D C -0.158 175.998 176.300 -0.239 0.000 1.128 192 D CA 0.281 54.265 54.000 -0.026 0.000 0.884 192 D CB 0.536 41.394 40.800 0.097 0.000 1.194 192 D HN 0.481 nan 8.370 nan 0.000 0.441 193 H N 0.962 120.037 119.070 0.009 0.000 2.600 193 H HA 0.318 4.874 4.556 0.000 0.000 0.357 193 H C -0.863 174.433 175.328 -0.054 0.000 1.106 193 H CA -0.474 55.547 56.048 -0.045 0.000 1.193 193 H CB 1.724 31.432 29.762 -0.090 0.000 1.594 193 H HN 0.482 nan 8.280 nan 0.000 0.526 194 H N 2.515 121.493 119.070 -0.153 0.000 3.013 194 H HA 0.437 4.993 4.556 0.000 0.000 0.326 194 H C -1.404 173.857 175.328 -0.111 0.000 0.973 194 H CA -0.441 55.482 56.048 -0.210 0.000 1.369 194 H CB 0.801 30.238 29.762 -0.541 0.000 1.598 194 H HN 0.528 nan 8.280 nan 0.000 0.518 195 I N 4.272 124.744 120.570 -0.163 0.000 2.509 195 I HA 0.404 4.574 4.170 0.000 0.000 0.293 195 I C -1.343 174.804 176.117 0.049 0.000 1.020 195 I CA -0.561 60.753 61.300 0.022 0.000 1.088 195 I CB 1.491 39.531 38.000 0.066 0.000 1.267 195 I HN 0.789 nan 8.210 nan 0.000 0.430 196 E N 7.559 127.865 120.200 0.177 0.000 2.291 196 E HA 0.367 4.717 4.350 0.000 0.000 0.276 196 E C -1.501 175.237 176.600 0.231 0.000 0.896 196 E CA -0.677 55.841 56.400 0.196 0.000 0.774 196 E CB 1.767 31.607 29.700 0.234 0.000 1.227 196 E HN 0.596 nan 8.360 nan 0.000 0.413 197 I N 5.741 126.443 120.570 0.220 0.000 2.494 197 I HA 0.017 4.187 4.170 0.000 0.000 0.289 197 I C 1.277 177.500 176.117 0.176 0.000 1.106 197 I CA -0.082 61.342 61.300 0.207 0.000 1.369 197 I CB 0.531 38.664 38.000 0.221 0.000 1.410 197 I HN 0.490 nan 8.210 nan 0.000 0.523 198 K N 3.938 124.425 120.400 0.145 0.000 2.186 198 K HA 0.060 4.380 4.320 0.000 0.000 0.202 198 K C 0.622 177.252 176.600 0.051 0.000 1.052 198 K CA 0.603 56.949 56.287 0.099 0.000 0.965 198 K CB 0.170 32.718 32.500 0.080 0.000 0.746 198 K HN 0.751 nan 8.250 nan 0.000 0.457 199 S N -0.132 115.588 115.700 0.034 0.000 2.588 199 S HA 0.557 5.027 4.470 0.000 0.000 0.269 199 S C -1.110 173.449 174.600 -0.068 0.000 1.157 199 S CA -1.015 57.145 58.200 -0.066 0.000 0.824 199 S CB 1.736 64.876 63.200 -0.100 0.000 1.126 199 S HN 0.472 nan 8.310 nan 0.000 0.464 200 H N -1.655 117.265 119.070 -0.250 0.000 3.024 200 H HA 0.659 5.215 4.556 0.000 0.000 0.324 200 H C -1.625 173.478 175.328 -0.374 0.000 1.347 200 H CA -0.820 54.992 56.048 -0.395 0.000 1.182 200 H CB 0.102 29.407 29.762 -0.761 0.000 1.889 200 H HN 0.650 nan 8.280 nan 0.000 0.528 201 D N 0.405 120.649 120.400 -0.260 0.000 2.451 201 D HA 0.120 4.760 4.640 0.000 0.000 0.259 201 D C 1.171 177.374 176.300 -0.162 0.000 1.201 201 D CA -0.843 53.027 54.000 -0.217 0.000 1.028 201 D CB 1.092 41.814 40.800 -0.129 0.000 1.095 201 D HN 0.706 nan 8.370 nan 0.000 0.539 202 K N -0.595 119.741 120.400 -0.108 0.000 2.020 202 K HA -0.220 4.100 4.320 0.000 0.000 0.212 202 K C 0.749 177.366 176.600 0.027 0.000 1.050 202 K CA 2.058 58.321 56.287 -0.041 0.000 0.929 202 K CB -0.219 32.262 32.500 -0.032 0.000 0.714 202 K HN 0.611 nan 8.250 nan 0.000 0.443 203 D N -1.768 118.651 120.400 0.031 0.000 2.342 203 D HA -0.069 4.571 4.640 0.000 0.000 0.221 203 D C -0.503 175.912 176.300 0.192 0.000 1.101 203 D CA -0.313 53.748 54.000 0.102 0.000 0.837 203 D CB -0.317 40.502 40.800 0.032 0.000 0.938 203 D HN 0.344 nan 8.370 nan 0.000 0.508 204 Y N -0.430 119.829 120.300 -0.068 0.000 4.409 204 Y HA -0.307 4.243 4.550 0.000 0.000 0.228 204 Y C 1.724 177.548 175.900 -0.127 0.000 1.108 204 Y CA 0.515 58.506 58.100 -0.182 0.000 1.955 204 Y CB -2.663 35.608 38.460 -0.315 0.000 1.615 204 Y HN 0.037 nan 8.280 nan 0.000 0.665 205 S N -0.372 115.353 115.700 0.042 0.000 2.419 205 S HA -0.061 4.409 4.470 0.000 0.000 0.233 205 S C 0.722 175.331 174.600 0.014 0.000 1.016 205 S CA 1.045 59.273 58.200 0.047 0.000 0.974 205 S CB -0.047 63.168 63.200 0.026 0.000 0.786 205 S HN 0.481 nan 8.310 nan 0.000 0.492 206 N N 0.841 119.512 118.700 -0.047 0.000 2.346 206 N HA 0.461 5.201 4.740 0.000 0.000 0.289 206 N C -1.576 173.859 175.510 -0.125 0.000 1.027 206 N CA -0.137 52.873 53.050 -0.068 0.000 0.864 206 N CB 2.463 40.914 38.487 -0.060 0.000 1.370 206 N HN -0.101 nan 8.380 nan 0.000 0.481 207 V N 2.043 121.880 119.914 -0.130 0.000 2.760 207 V HA 0.355 4.475 4.120 0.000 0.000 0.309 207 V C -0.230 175.826 176.094 -0.062 0.000 1.077 207 V CA -0.963 61.245 62.300 -0.153 0.000 0.910 207 V CB 2.466 34.071 31.823 -0.362 0.000 1.008 207 V HN 0.646 nan 8.190 nan 0.000 0.424 208 N N 3.824 122.512 118.700 -0.019 0.000 2.444 208 N HA 0.507 5.247 4.740 0.000 0.000 0.262 208 N C -1.667 173.893 175.510 0.084 0.000 0.974 208 N CA -0.418 52.645 53.050 0.022 0.000 0.933 208 N CB 1.818 40.313 38.487 0.013 0.000 1.137 208 N HN 0.553 nan 8.380 nan 0.000 0.498 209 L N 3.759 125.050 121.223 0.114 0.000 2.362 209 L HA 0.469 4.809 4.340 0.000 0.000 0.275 209 L C -1.227 175.771 176.870 0.214 0.000 0.998 209 L CA -0.521 54.429 54.840 0.184 0.000 0.820 209 L CB 1.437 43.628 42.059 0.219 0.000 1.270 209 L HN 0.684 nan 8.230 nan 0.000 0.415 210 H N 2.914 122.069 119.070 0.141 0.000 2.637 210 H HA 0.666 5.222 4.556 0.000 0.000 0.363 210 H C -1.570 173.861 175.328 0.172 0.000 1.131 210 H CA -0.447 55.684 56.048 0.138 0.000 1.183 210 H CB 1.594 31.441 29.762 0.143 0.000 1.637 210 H HN 0.720 nan 8.280 nan 0.000 0.531 211 E N 2.893 122.822 120.200 -0.451 0.000 2.331 211 E HA 0.228 4.578 4.350 0.000 0.000 0.275 211 E C -1.586 174.859 176.600 -0.258 0.000 0.895 211 E CA -0.954 55.328 56.400 -0.196 0.000 0.753 211 E CB 1.518 31.202 29.700 -0.026 0.000 1.216 211 E HN 0.875 nan 8.360 nan 0.000 0.434 212 H N 0.466 119.536 119.070 0.001 0.000 2.768 212 H HA 0.863 5.419 4.556 0.000 0.000 0.371 212 H C -1.637 173.748 175.328 0.095 0.000 1.151 212 H CA -0.757 55.322 56.048 0.053 0.000 1.165 212 H CB 1.943 31.774 29.762 0.116 0.000 1.722 212 H HN 0.473 nan 8.280 nan 0.000 0.543 213 A N 2.348 125.281 122.820 0.188 0.000 2.488 213 A HA 0.642 4.962 4.320 0.000 0.000 0.298 213 A C -1.483 176.125 177.584 0.039 0.000 1.044 213 A CA -0.922 51.126 52.037 0.019 0.000 0.693 213 A CB 1.515 20.474 19.000 -0.069 0.000 1.272 213 A HN 0.747 nan 8.150 nan 0.000 0.402 214 E N 0.714 120.903 120.200 -0.018 0.000 2.263 214 E HA 0.620 4.970 4.350 0.000 0.000 0.268 214 E C -0.286 176.282 176.600 -0.053 0.000 0.884 214 E CA -0.333 56.069 56.400 0.004 0.000 0.766 214 E CB 2.037 31.780 29.700 0.072 0.000 1.196 214 E HN 0.989 nan 8.360 nan 0.000 0.416 215 A N 2.916 125.606 122.820 -0.217 0.000 2.340 215 A HA 0.705 5.025 4.320 0.000 0.000 0.268 215 A C -0.610 176.958 177.584 -0.028 0.000 1.100 215 A CA -0.185 51.654 52.037 -0.329 0.000 0.803 215 A CB -0.006 18.338 19.000 -1.093 0.000 1.043 215 A HN 0.850 nan 8.150 nan 0.000 0.488 216 H N -2.237 116.837 119.070 0.007 0.000 3.037 216 H HA 0.593 5.149 4.556 0.000 0.000 0.355 216 H C 0.008 175.491 175.328 0.258 0.000 1.263 216 H CA -0.122 55.983 56.048 0.094 0.000 1.129 216 H CB 0.961 30.766 29.762 0.072 0.000 1.861 216 H HN 0.201 nan 8.280 nan 0.000 0.546 217 S N -0.156 115.738 115.700 0.324 0.000 2.486 217 S HA 0.075 4.545 4.470 0.000 0.000 0.220 217 S C 0.095 174.971 174.600 0.460 0.000 1.011 217 S CA 0.298 58.690 58.200 0.319 0.000 0.921 217 S CB 0.034 63.355 63.200 0.202 0.000 0.785 217 S HN 0.520 nan 8.310 nan 0.000 0.517 218 E N 0.256 120.711 120.200 0.425 0.000 2.336 218 E HA 0.465 4.815 4.350 0.000 0.000 0.267 218 E C -1.414 175.207 176.600 0.036 0.000 0.906 218 E CA -0.685 55.868 56.400 0.254 0.000 0.781 218 E CB 2.126 31.910 29.700 0.141 0.000 1.261 218 E HN 0.019 nan 8.360 nan 0.000 0.436 219 L N 3.085 124.194 121.223 -0.190 0.000 2.366 219 L HA 0.381 4.721 4.340 0.000 0.000 0.266 219 L C -2.296 174.481 176.870 -0.154 0.000 1.010 219 L CA -1.078 53.553 54.840 -0.348 0.000 0.879 219 L CB 0.576 42.245 42.059 -0.651 0.000 1.228 219 L HN 0.360 nan 8.230 nan 0.000 0.439 220 P HA 0.000 nan 4.420 nan 0.000 0.216 220 P CA 0.000 63.022 63.100 -0.130 0.000 0.800 220 P CB 0.000 31.628 31.700 -0.120 0.000 0.726