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 3mle_1_F DATA FIRST_RESID -3 DATA SEQUENCE FQGHMLFISA TNTNAGKTTC ARLLAQYCNA CGVKTILLKP IETGVNDAIN DATA SEQUENCE HSSDAHLFLQ DNRLLDRSLT LKDISFYRYH KVSAPLIAQQ EEDPNAPIDT DATA SEQUENCE DNLTQRLHNF TKTYDLVIVE GAGGLCVPIT LEENMLDFAL KLKAKMLLIS DATA SEQUENCE HDNLGLINDC LLNDFLLKSH QLDYKIAINL KGNNTAFHSI SLPYIELFNT DATA SEQUENCE RSNNPIVIFQ QSLKVLMSFA LKG 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 -3 F HA 0.000 nan 4.527 nan 0.000 0.279 -3 F C 0.000 175.758 175.800 -0.069 0.000 0.967 -3 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 -3 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 -2 Q N 4.615 124.059 119.800 -0.592 0.000 2.325 -2 Q HA 0.642 4.981 4.340 -0.001 0.000 0.270 -2 Q C -0.202 175.154 176.000 -1.074 0.000 1.020 -2 Q CA -0.452 54.884 55.803 -0.778 0.000 0.785 -2 Q CB 2.123 30.623 28.738 -0.396 0.000 1.259 -2 Q HN 0.893 nan 8.270 nan 0.000 0.452 -1 G N 1.984 110.094 108.800 -1.149 0.000 2.621 -1 G HA2 0.223 4.182 3.960 -0.001 0.000 0.271 -1 G HA3 0.223 4.182 3.960 -0.001 0.000 0.271 -1 G C -0.662 173.947 174.900 -0.485 0.000 1.236 -1 G CA -0.295 44.433 45.100 -0.620 0.000 0.958 -1 G HN 0.680 nan 8.290 nan 0.000 0.512 0 H N -0.868 118.150 119.070 -0.086 0.000 2.533 0 H HA 0.436 4.992 4.556 -0.001 0.000 0.343 0 H C -0.492 174.817 175.328 -0.033 0.000 1.160 0 H CA -0.289 55.724 56.048 -0.058 0.000 1.218 0 H CB 1.977 31.714 29.762 -0.043 0.000 1.566 0 H HN 0.314 nan 8.280 nan 0.000 0.522 1 M N 3.031 122.690 119.600 0.098 0.000 2.259 1 M HA 0.227 4.707 4.480 -0.001 0.000 0.304 1 M C -1.772 174.571 176.300 0.071 0.000 1.019 1 M CA -1.132 54.207 55.300 0.065 0.000 0.922 1 M CB 1.415 34.048 32.600 0.056 0.000 1.600 1 M HN 0.273 nan 8.290 nan 0.000 0.433 2 L N 5.850 127.112 121.223 0.066 0.000 2.298 2 L HA 0.533 4.873 4.340 -0.001 0.000 0.284 2 L C -1.819 175.119 176.870 0.113 0.000 1.013 2 L CA -0.074 54.827 54.840 0.101 0.000 0.824 2 L CB 1.183 43.302 42.059 0.099 0.000 1.221 2 L HN 0.668 nan 8.230 nan 0.000 0.418 3 F N 5.746 125.712 119.950 0.026 0.000 2.410 3 F HA 0.568 5.095 4.527 -0.001 0.000 0.348 3 F C -0.169 175.664 175.800 0.056 0.000 1.106 3 F CA -0.287 57.717 58.000 0.008 0.000 1.163 3 F CB 0.724 39.700 39.000 -0.040 0.000 1.129 3 F HN 0.326 nan 8.300 nan 0.000 0.516 4 I N 5.518 126.025 120.570 -0.105 0.000 2.389 4 I HA 0.289 4.458 4.170 -0.001 0.000 0.288 4 I C -0.242 175.921 176.117 0.077 0.000 0.999 4 I CA -0.244 61.083 61.300 0.044 0.000 1.129 4 I CB 1.564 39.553 38.000 -0.018 0.000 1.288 4 I HN 0.543 nan 8.210 nan 0.000 0.444 5 S N 4.368 120.208 115.700 0.233 0.000 2.841 5 S HA 0.974 5.444 4.470 -0.001 0.000 0.318 5 S C -1.014 173.661 174.600 0.124 0.000 1.127 5 S CA -0.311 58.029 58.200 0.233 0.000 0.883 5 S CB 2.067 65.459 63.200 0.321 0.000 1.271 5 S HN 0.734 nan 8.310 nan 0.000 0.567 6 A N -0.118 122.764 122.820 0.102 0.000 2.602 6 A HA 0.595 4.915 4.320 -0.001 0.000 0.290 6 A C 0.845 178.466 177.584 0.061 0.000 1.114 6 A CA 0.190 52.265 52.037 0.064 0.000 0.683 6 A CB 0.222 19.249 19.000 0.046 0.000 1.281 6 A HN 1.060 nan 8.150 nan 0.000 0.416 7 T N -0.948 113.639 114.554 0.056 0.000 2.746 7 T HA -0.005 4.345 4.350 -0.001 0.000 0.267 7 T C 0.814 175.562 174.700 0.079 0.000 1.039 7 T CA 1.795 63.935 62.100 0.066 0.000 1.142 7 T CB -0.272 68.647 68.868 0.086 0.000 0.866 7 T HN 0.666 nan 8.240 nan 0.000 0.444 8 N N -1.085 117.665 118.700 0.084 0.000 3.364 8 N HA 0.231 4.970 4.740 -0.001 0.000 0.294 8 N C -1.272 174.266 175.510 0.046 0.000 1.562 8 N CA -0.383 52.703 53.050 0.059 0.000 0.862 8 N CB 1.527 40.044 38.487 0.050 0.000 1.691 8 N HN 0.158 nan 8.380 nan 0.000 0.572 9 T N 0.409 114.981 114.554 0.030 0.000 2.903 9 T HA 0.079 4.428 4.350 -0.001 0.000 0.314 9 T C 0.610 175.314 174.700 0.007 0.000 1.078 9 T CA 0.946 63.056 62.100 0.017 0.000 1.114 9 T CB -0.302 68.572 68.868 0.010 0.000 0.987 9 T HN 0.694 nan 8.240 nan 0.000 0.548 10 N N 0.958 119.656 118.700 -0.003 0.000 2.754 10 N HA -0.202 4.538 4.740 -0.001 0.000 0.248 10 N C 0.480 175.988 175.510 -0.004 0.000 1.093 10 N CA 1.142 54.185 53.050 -0.012 0.000 0.699 10 N CB -1.212 37.263 38.487 -0.019 0.000 1.016 10 N HN 0.682 nan 8.380 nan 0.000 0.552 11 A N -0.822 122.003 122.820 0.008 0.000 2.140 11 A HA 0.624 4.943 4.320 -0.001 0.000 0.209 11 A C 1.729 179.306 177.584 -0.012 0.000 1.181 11 A CA 1.267 53.323 52.037 0.031 0.000 0.824 11 A CB 0.144 19.176 19.000 0.054 0.000 0.879 11 A HN 1.428 nan 8.150 nan 0.000 0.480 12 G N -0.641 108.135 108.800 -0.040 0.000 2.200 12 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.145 12 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.145 12 G C 0.815 175.648 174.900 -0.112 0.000 1.021 12 G CA 0.419 45.468 45.100 -0.085 0.000 0.720 12 G HN 0.315 nan 8.290 nan 0.000 0.494 13 K N 0.098 120.458 120.400 -0.067 0.000 2.015 13 K HA -0.160 4.160 4.320 -0.001 0.000 0.216 13 K C 2.560 179.148 176.600 -0.021 0.000 1.052 13 K CA 2.289 58.547 56.287 -0.049 0.000 0.937 13 K CB -0.427 32.068 32.500 -0.008 0.000 0.719 13 K HN 0.332 nan 8.250 nan 0.000 0.446 14 T N 0.538 115.093 114.554 0.001 0.000 2.708 14 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 14 T C 2.034 176.787 174.700 0.088 0.000 1.037 14 T CA 1.882 64.025 62.100 0.070 0.000 1.146 14 T CB -0.462 68.374 68.868 -0.054 0.000 0.865 14 T HN 0.291 nan 8.240 nan 0.000 0.435 15 T N 1.234 115.788 114.554 0.000 0.000 2.684 15 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 15 T C 2.329 177.004 174.700 -0.043 0.000 1.036 15 T CA 1.383 63.478 62.100 -0.009 0.000 1.148 15 T CB -0.684 68.159 68.868 -0.041 0.000 0.863 15 T HN 0.449 nan 8.240 nan 0.000 0.436 16 C N 1.457 120.635 119.300 -0.203 0.000 2.446 16 C HA 0.121 4.580 4.460 -0.001 0.000 0.277 16 C C 3.176 178.113 174.990 -0.089 0.000 1.275 16 C CA 0.204 58.932 59.018 -0.484 0.000 1.727 16 C CB -1.460 25.607 27.740 -1.123 0.000 2.010 16 C HN 0.661 nan 8.230 nan 0.000 0.486 17 A N 0.936 123.736 122.820 -0.034 0.000 1.873 17 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 17 A C 2.232 179.830 177.584 0.022 0.000 1.193 17 A CA 1.854 53.904 52.037 0.022 0.000 0.629 17 A CB -0.590 18.443 19.000 0.056 0.000 0.826 17 A HN 0.680 nan 8.150 nan 0.000 0.447 18 R N -0.812 119.731 120.500 0.071 0.000 2.073 18 R HA -0.045 4.295 4.340 -0.001 0.000 0.234 18 R C 2.183 178.541 176.300 0.098 0.000 1.134 18 R CA 1.460 57.601 56.100 0.067 0.000 0.952 18 R CB -0.607 29.768 30.300 0.125 0.000 0.850 18 R HN 0.520 nan 8.270 nan 0.000 0.433 19 L N 0.577 121.892 121.223 0.152 0.000 2.043 19 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 19 L C 2.449 179.455 176.870 0.226 0.000 1.075 19 L CA 0.903 55.870 54.840 0.212 0.000 0.752 19 L CB -0.422 41.834 42.059 0.328 0.000 0.891 19 L HN 0.208 nan 8.230 nan 0.000 0.432 20 L N -0.191 121.198 121.223 0.276 0.000 2.027 20 L HA -0.088 4.251 4.340 -0.001 0.000 0.206 20 L C 2.625 179.589 176.870 0.156 0.000 1.074 20 L CA 2.018 56.988 54.840 0.216 0.000 0.745 20 L CB -0.837 41.377 42.059 0.258 0.000 0.898 20 L HN 0.131 nan 8.230 nan 0.000 0.433 21 A N -0.869 121.999 122.820 0.080 0.000 1.883 21 A HA -0.320 4.000 4.320 -0.001 0.000 0.217 21 A C 2.322 179.934 177.584 0.047 0.000 1.186 21 A CA 1.979 54.026 52.037 0.017 0.000 0.624 21 A CB -0.835 18.114 19.000 -0.086 0.000 0.822 21 A HN 0.676 nan 8.150 nan 0.000 0.444 22 Q N -1.879 117.963 119.800 0.070 0.000 2.077 22 Q HA -0.275 4.064 4.340 -0.001 0.000 0.206 22 Q C 1.993 178.047 176.000 0.089 0.000 0.989 22 Q CA 2.369 58.216 55.803 0.074 0.000 0.853 22 Q CB -0.401 28.392 28.738 0.092 0.000 0.907 22 Q HN 0.755 nan 8.270 nan 0.000 0.418 23 Y N 0.331 120.639 120.300 0.014 0.000 2.145 23 Y HA -0.272 4.278 4.550 -0.001 0.000 0.286 23 Y C 2.370 178.272 175.900 0.003 0.000 1.145 23 Y CA 1.617 59.718 58.100 0.002 0.000 1.148 23 Y CB -0.673 37.777 38.460 -0.016 0.000 0.981 23 Y HN 0.311 nan 8.280 nan 0.000 0.507 24 C N 0.903 120.258 119.300 0.091 0.000 2.393 24 C HA -0.238 4.222 4.460 -0.001 0.000 0.276 24 C C 2.588 177.545 174.990 -0.056 0.000 1.215 24 C CA 1.587 60.610 59.018 0.009 0.000 1.743 24 C CB -1.365 26.421 27.740 0.076 0.000 2.044 24 C HN 0.634 nan 8.230 nan 0.000 0.464 25 N N 0.946 119.635 118.700 -0.018 0.000 2.149 25 N HA -0.103 4.637 4.740 -0.001 0.000 0.188 25 N C 1.795 177.274 175.510 -0.051 0.000 1.019 25 N CA 1.661 54.703 53.050 -0.013 0.000 0.857 25 N CB -0.463 38.030 38.487 0.010 0.000 0.997 25 N HN 0.584 nan 8.380 nan 0.000 0.426 26 A N 0.166 122.929 122.820 -0.094 0.000 1.969 26 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 26 A C 2.232 179.716 177.584 -0.166 0.000 1.169 26 A CA 0.874 52.838 52.037 -0.122 0.000 0.635 26 A CB -0.576 18.341 19.000 -0.138 0.000 0.810 26 A HN 0.431 nan 8.150 nan 0.000 0.445 27 C N -0.641 118.513 119.300 -0.242 0.000 2.551 27 C HA 0.435 4.895 4.460 -0.001 0.000 0.284 27 C C 1.926 176.850 174.990 -0.110 0.000 1.329 27 C CA 0.139 59.026 59.018 -0.218 0.000 1.683 27 C CB -1.465 26.088 27.740 -0.312 0.000 1.730 27 C HN 1.033 nan 8.230 nan 0.000 0.591 28 G N 0.439 109.193 108.800 -0.076 0.000 2.148 28 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.254 28 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.254 28 G C 0.063 174.955 174.900 -0.014 0.000 0.981 28 G CA 0.343 45.420 45.100 -0.039 0.000 0.670 28 G HN 0.440 nan 8.290 nan 0.000 0.528 29 V N 1.106 121.015 119.914 -0.008 0.000 2.339 29 V HA 0.632 4.751 4.120 -0.001 0.000 0.261 29 V C 1.018 177.155 176.094 0.072 0.000 1.058 29 V CA 0.189 62.511 62.300 0.038 0.000 0.897 29 V CB 0.609 32.457 31.823 0.041 0.000 1.052 29 V HN 0.760 nan 8.190 nan 0.000 0.480 30 K N 2.851 123.315 120.400 0.106 0.000 2.351 30 K HA 0.432 4.752 4.320 -0.001 0.000 0.287 30 K C 0.270 177.032 176.600 0.270 0.000 1.068 30 K CA -0.012 56.379 56.287 0.173 0.000 0.998 30 K CB -0.276 32.310 32.500 0.143 0.000 0.968 30 K HN 0.709 nan 8.250 nan 0.000 0.464 31 T N 2.623 117.288 114.554 0.184 0.000 2.809 31 T HA 0.480 4.829 4.350 -0.001 0.000 0.284 31 T C -0.460 174.162 174.700 -0.131 0.000 0.992 31 T CA -0.406 61.726 62.100 0.054 0.000 0.957 31 T CB 0.648 69.522 68.868 0.010 0.000 0.942 31 T HN 0.619 nan 8.240 nan 0.000 0.439 32 I N 3.428 123.762 120.570 -0.394 0.000 2.498 32 I HA 0.572 4.741 4.170 -0.001 0.000 0.301 32 I C -1.213 174.593 176.117 -0.518 0.000 0.984 32 I CA -1.293 59.622 61.300 -0.643 0.000 1.204 32 I CB 0.994 38.265 38.000 -1.215 0.000 1.362 32 I HN 0.523 nan 8.210 nan 0.000 0.471 33 L N 7.690 128.580 121.223 -0.556 0.000 2.325 33 L HA 0.512 4.851 4.340 -0.001 0.000 0.281 33 L C -1.103 175.432 176.870 -0.557 0.000 1.004 33 L CA -0.470 53.921 54.840 -0.748 0.000 0.823 33 L CB 1.465 42.774 42.059 -1.250 0.000 1.236 33 L HN 0.459 nan 8.230 nan 0.000 0.415 34 L N 3.620 124.618 121.223 -0.375 0.000 2.365 34 L HA 0.533 4.873 4.340 -0.001 0.000 0.273 34 L C -0.428 176.524 176.870 0.137 0.000 1.000 34 L CA -0.789 53.980 54.840 -0.119 0.000 0.819 34 L CB 2.162 44.108 42.059 -0.187 0.000 1.284 34 L HN 0.389 nan 8.230 nan 0.000 0.418 35 K N 4.339 124.811 120.400 0.121 0.000 2.606 35 K HA 0.337 4.657 4.320 -0.001 0.000 0.196 35 K C -2.024 174.560 176.600 -0.028 0.000 1.048 35 K CA -1.845 54.470 56.287 0.046 0.000 1.017 35 K CB 0.900 33.330 32.500 -0.117 0.000 1.413 35 K HN 0.091 nan 8.250 nan 0.000 0.568 36 P HA -0.108 nan 4.420 nan 0.000 0.216 36 P C -0.147 177.310 177.300 0.262 0.000 1.153 36 P CA 1.066 64.327 63.100 0.268 0.000 0.848 36 P CB 0.352 32.386 31.700 0.556 0.000 0.787 37 I N -0.631 120.076 120.570 0.228 0.000 2.436 37 I HA 0.401 4.571 4.170 -0.001 0.000 0.289 37 I C -0.000 176.193 176.117 0.127 0.000 1.010 37 I CA -0.763 60.667 61.300 0.216 0.000 1.098 37 I CB 2.375 40.499 38.000 0.206 0.000 1.266 37 I HN -0.156 nan 8.210 nan 0.000 0.434 38 E N 4.319 124.583 120.200 0.107 0.000 2.321 38 E HA 0.580 4.930 4.350 -0.001 0.000 0.278 38 E C -1.237 175.430 176.600 0.111 0.000 0.902 38 E CA -0.545 55.887 56.400 0.054 0.000 0.758 38 E CB 2.118 31.794 29.700 -0.040 0.000 1.213 38 E HN 0.687 nan 8.360 nan 0.000 0.426 39 T N -0.051 114.563 114.554 0.100 0.000 2.907 39 T HA 0.671 5.020 4.350 -0.001 0.000 0.290 39 T C 0.790 175.528 174.700 0.062 0.000 1.066 39 T CA -0.192 61.986 62.100 0.130 0.000 1.012 39 T CB 1.526 70.464 68.868 0.116 0.000 1.184 39 T HN 1.010 nan 8.240 nan 0.000 0.522 40 G N -0.082 108.761 108.800 0.072 0.000 2.198 40 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.257 40 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.257 40 G C 0.020 174.944 174.900 0.039 0.000 1.042 40 G CA 0.205 45.336 45.100 0.052 0.000 0.791 40 G HN 1.867 nan 8.290 nan 0.000 0.502 41 V N -3.104 116.830 119.914 0.033 0.000 2.715 41 V HA 0.910 5.030 4.120 -0.001 0.000 0.310 41 V C -0.245 175.880 176.094 0.051 0.000 1.054 41 V CA -1.466 60.839 62.300 0.009 0.000 0.928 41 V CB 2.343 34.149 31.823 -0.029 0.000 1.007 41 V HN 0.361 nan 8.190 nan 0.000 0.437 42 N N 1.685 120.424 118.700 0.064 0.000 2.607 42 N HA 0.334 5.074 4.740 -0.001 0.000 0.271 42 N C -0.098 175.412 175.510 -0.000 0.000 1.142 42 N CA -0.266 52.870 53.050 0.144 0.000 0.810 42 N CB 1.696 40.285 38.487 0.169 0.000 1.306 42 N HN 0.757 nan 8.380 nan 0.000 0.536 43 D N 1.658 122.055 120.400 -0.004 0.000 2.312 43 D HA 0.021 4.660 4.640 -0.001 0.000 0.211 43 D C 1.566 177.788 176.300 -0.129 0.000 0.964 43 D CA 0.585 54.558 54.000 -0.046 0.000 0.877 43 D CB 0.289 41.104 40.800 0.025 0.000 0.924 43 D HN 0.650 nan 8.370 nan 0.000 0.515 44 A N 0.327 123.120 122.820 -0.045 0.000 1.968 44 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 44 A C 1.916 179.457 177.584 -0.073 0.000 1.169 44 A CA 0.859 52.884 52.037 -0.020 0.000 0.638 44 A CB -0.023 18.991 19.000 0.024 0.000 0.812 44 A HN 0.101 nan 8.150 nan 0.000 0.446 45 I N -1.297 119.196 120.570 -0.128 0.000 3.300 45 I HA 0.111 4.281 4.170 -0.001 0.000 0.279 45 I C 0.470 176.469 176.117 -0.197 0.000 1.172 45 I CA 0.419 61.657 61.300 -0.102 0.000 1.431 45 I CB -1.110 36.857 38.000 -0.056 0.000 1.240 45 I HN 0.432 nan 8.210 nan 0.000 0.453 46 N N 0.092 118.597 118.700 -0.325 0.000 2.342 46 N HA 0.220 4.960 4.740 -0.001 0.000 0.293 46 N C -0.530 174.574 175.510 -0.677 0.000 1.026 46 N CA -0.150 52.701 53.050 -0.332 0.000 0.857 46 N CB 0.718 39.099 38.487 -0.177 0.000 1.256 46 N HN 0.053 nan 8.380 nan 0.000 0.484 47 H N 1.107 119.935 119.070 -0.404 0.000 2.467 47 H HA 0.313 4.869 4.556 -0.001 0.000 0.275 47 H C -0.040 174.889 175.328 -0.666 0.000 1.131 47 H CA -0.258 55.279 56.048 -0.851 0.000 0.989 47 H CB 0.687 30.208 29.762 -0.401 0.000 1.696 47 H HN 0.473 nan 8.280 nan 0.000 0.574 48 S N 0.295 115.779 115.700 -0.361 0.000 2.730 48 S HA 0.096 4.565 4.470 -0.001 0.000 0.244 48 S C 0.527 175.081 174.600 -0.076 0.000 1.022 48 S CA -0.255 57.861 58.200 -0.139 0.000 1.014 48 S CB -0.168 62.980 63.200 -0.086 0.000 0.963 48 S HN 0.500 nan 8.310 nan 0.000 0.540 49 S N 0.916 116.601 115.700 -0.025 0.000 2.587 49 S HA 0.138 4.608 4.470 -0.001 0.000 0.260 49 S C 0.710 175.275 174.600 -0.058 0.000 1.353 49 S CA -0.100 58.115 58.200 0.027 0.000 0.995 49 S CB 0.279 63.572 63.200 0.155 0.000 0.912 49 S HN 0.274 nan 8.310 nan 0.000 0.568 50 D N 1.502 121.779 120.400 -0.205 0.000 2.149 50 D HA -0.055 4.584 4.640 -0.001 0.000 0.198 50 D C 2.199 178.105 176.300 -0.658 0.000 0.990 50 D CA 1.888 55.592 54.000 -0.494 0.000 0.839 50 D CB -0.926 39.537 40.800 -0.562 0.000 0.948 50 D HN 0.705 nan 8.370 nan 0.000 0.460 51 A N 0.247 122.832 122.820 -0.391 0.000 1.902 51 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 51 A C 1.861 179.336 177.584 -0.182 0.000 1.181 51 A CA 1.600 53.455 52.037 -0.304 0.000 0.623 51 A CB -0.869 17.958 19.000 -0.288 0.000 0.818 51 A HN 0.293 nan 8.150 nan 0.000 0.443 52 H N -0.147 118.852 119.070 -0.118 0.000 2.321 52 H HA -0.017 4.539 4.556 -0.001 0.000 0.300 52 H C 1.958 177.281 175.328 -0.007 0.000 1.087 52 H CA 1.838 57.865 56.048 -0.036 0.000 1.319 52 H CB -0.225 29.531 29.762 -0.010 0.000 1.379 52 H HN 0.362 nan 8.280 nan 0.000 0.501 53 L N -0.616 120.661 121.223 0.090 0.000 2.012 53 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 53 L C 1.986 178.985 176.870 0.214 0.000 1.073 53 L CA 0.865 55.764 54.840 0.098 0.000 0.748 53 L CB -0.427 41.655 42.059 0.038 0.000 0.891 53 L HN 0.258 nan 8.230 nan 0.000 0.431 54 F N -0.111 119.822 119.950 -0.029 0.000 2.126 54 F HA -0.242 4.285 4.527 -0.001 0.000 0.299 54 F C 2.375 178.133 175.800 -0.070 0.000 1.096 54 F CA 1.078 59.037 58.000 -0.068 0.000 1.255 54 F CB -1.075 37.856 39.000 -0.115 0.000 0.997 54 F HN 0.029 nan 8.300 nan 0.000 0.479 55 L N 0.218 121.522 121.223 0.135 0.000 2.012 55 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 55 L C 2.300 179.202 176.870 0.053 0.000 1.073 55 L CA 1.795 56.663 54.840 0.046 0.000 0.748 55 L CB -1.046 41.012 42.059 -0.001 0.000 0.891 55 L HN 0.036 nan 8.230 nan 0.000 0.431 56 Q N -0.562 119.282 119.800 0.074 0.000 2.224 56 Q HA -0.158 4.182 4.340 -0.001 0.000 0.203 56 Q C 1.802 177.834 176.000 0.054 0.000 0.970 56 Q CA 1.535 57.376 55.803 0.063 0.000 0.865 56 Q CB -0.211 28.569 28.738 0.069 0.000 0.922 56 Q HN 0.564 nan 8.270 nan 0.000 0.445 57 D N -0.727 119.708 120.400 0.060 0.000 2.103 57 D HA -0.071 4.569 4.640 -0.001 0.000 0.199 57 D C 1.290 177.596 176.300 0.009 0.000 0.978 57 D CA 0.706 54.725 54.000 0.032 0.000 0.829 57 D CB -0.241 40.572 40.800 0.022 0.000 0.981 57 D HN 0.181 nan 8.370 nan 0.000 0.464 58 N N 0.754 119.448 118.700 -0.009 0.000 2.205 58 N HA -0.103 4.636 4.740 -0.001 0.000 0.186 58 N C 1.577 177.109 175.510 0.037 0.000 1.015 58 N CA 0.520 53.557 53.050 -0.022 0.000 0.862 58 N CB -0.124 38.325 38.487 -0.063 0.000 0.986 58 N HN 0.215 nan 8.380 nan 0.000 0.429 59 R N 0.393 120.917 120.500 0.041 0.000 2.285 59 R HA 0.082 4.421 4.340 -0.001 0.000 0.213 59 R C 1.801 178.132 176.300 0.051 0.000 1.068 59 R CA 0.297 56.428 56.100 0.051 0.000 1.004 59 R CB -0.137 30.189 30.300 0.043 0.000 0.873 59 R HN 0.257 nan 8.270 nan 0.000 0.467 60 L N 0.080 121.331 121.223 0.046 0.000 2.376 60 L HA -0.124 4.216 4.340 -0.001 0.000 0.219 60 L C 1.721 178.624 176.870 0.055 0.000 1.133 60 L CA 0.906 55.771 54.840 0.042 0.000 0.816 60 L CB -0.072 42.007 42.059 0.034 0.000 0.933 60 L HN 0.202 nan 8.230 nan 0.000 0.449 61 L N -1.569 119.704 121.223 0.083 0.000 2.362 61 L HA 0.150 4.490 4.340 -0.001 0.000 0.204 61 L C 0.316 177.259 176.870 0.121 0.000 1.060 61 L CA 0.390 55.302 54.840 0.119 0.000 0.827 61 L CB 0.301 42.492 42.059 0.220 0.000 1.027 61 L HN 0.035 nan 8.230 nan 0.000 0.474 62 D N -0.911 119.571 120.400 0.136 0.000 2.336 62 D HA 0.132 4.771 4.640 -0.001 0.000 0.248 62 D C 0.684 177.042 176.300 0.097 0.000 1.326 62 D CA -0.314 53.762 54.000 0.127 0.000 0.973 62 D CB 1.059 41.978 40.800 0.199 0.000 1.255 62 D HN -0.290 nan 8.370 nan 0.000 0.558 63 R N 1.605 122.145 120.500 0.068 0.000 2.127 63 R HA -0.102 4.237 4.340 -0.001 0.000 0.238 63 R C 1.698 178.030 176.300 0.053 0.000 1.134 63 R CA 1.629 57.761 56.100 0.053 0.000 0.975 63 R CB -0.770 29.553 30.300 0.039 0.000 0.865 63 R HN 0.470 nan 8.270 nan 0.000 0.447 64 S N -0.536 115.200 115.700 0.059 0.000 2.507 64 S HA -0.012 4.458 4.470 -0.001 0.000 0.235 64 S C 1.054 175.694 174.600 0.066 0.000 0.988 64 S CA -0.023 58.210 58.200 0.056 0.000 0.944 64 S CB -0.360 62.873 63.200 0.054 0.000 0.762 64 S HN 0.212 nan 8.310 nan 0.000 0.526 65 L N 2.398 123.670 121.223 0.082 0.000 2.461 65 L HA 0.298 4.637 4.340 -0.001 0.000 0.272 65 L C 0.871 177.775 176.870 0.056 0.000 1.197 65 L CA 0.170 55.064 54.840 0.091 0.000 0.836 65 L CB 0.699 42.821 42.059 0.105 0.000 1.105 65 L HN 0.429 nan 8.230 nan 0.000 0.477 66 T N -0.694 113.889 114.554 0.049 0.000 2.901 66 T HA 0.287 4.637 4.350 -0.001 0.000 0.293 66 T C 0.549 175.232 174.700 -0.029 0.000 1.084 66 T CA -0.883 61.225 62.100 0.013 0.000 1.008 66 T CB 1.413 70.292 68.868 0.018 0.000 1.170 66 T HN 0.416 nan 8.240 nan 0.000 0.509 67 L N 1.594 122.769 121.223 -0.080 0.000 2.013 67 L HA -0.044 4.295 4.340 -0.001 0.000 0.212 67 L C 2.773 179.541 176.870 -0.170 0.000 1.073 67 L CA 2.493 57.231 54.840 -0.171 0.000 0.753 67 L CB -0.678 41.232 42.059 -0.249 0.000 0.890 67 L HN 0.939 nan 8.230 nan 0.000 0.432 68 K N -1.676 118.664 120.400 -0.100 0.000 2.360 68 K HA -0.177 4.143 4.320 -0.001 0.000 0.201 68 K C 1.302 177.914 176.600 0.020 0.000 1.046 68 K CA 1.598 57.846 56.287 -0.066 0.000 0.945 68 K CB -0.430 32.062 32.500 -0.013 0.000 0.750 68 K HN 0.364 nan 8.250 nan 0.000 0.464 69 D N 1.385 121.816 120.400 0.053 0.000 2.224 69 D HA -0.058 4.581 4.640 -0.001 0.000 0.205 69 D C 1.846 178.272 176.300 0.210 0.000 0.965 69 D CA 1.308 55.445 54.000 0.228 0.000 0.852 69 D CB 0.174 41.109 40.800 0.225 0.000 0.947 69 D HN 0.630 nan 8.370 nan 0.000 0.494 70 I N -3.582 116.871 120.570 -0.196 0.000 4.240 70 I HA 0.268 4.438 4.170 -0.001 0.000 0.331 70 I C 0.115 175.779 176.117 -0.756 0.000 1.381 70 I CA -0.228 60.841 61.300 -0.385 0.000 1.136 70 I CB 0.990 38.850 38.000 -0.234 0.000 1.137 70 I HN -0.262 nan 8.210 nan 0.000 0.411 71 S N -0.208 114.894 115.700 -0.996 0.000 2.572 71 S HA 0.621 5.091 4.470 -0.001 0.000 0.274 71 S C -0.486 173.598 174.600 -0.859 0.000 1.150 71 S CA -0.465 57.208 58.200 -0.880 0.000 0.944 71 S CB 1.196 64.146 63.200 -0.417 0.000 1.071 71 S HN 0.230 nan 8.310 nan 0.000 0.479 72 F N 2.308 122.222 119.950 -0.061 0.000 2.619 72 F HA 0.475 5.001 4.527 -0.001 0.000 0.281 72 F C -0.170 175.360 175.800 -0.450 0.000 1.065 72 F CA -0.327 57.541 58.000 -0.220 0.000 1.304 72 F CB 0.100 38.997 39.000 -0.170 0.000 1.059 72 F HN 0.476 nan 8.300 nan 0.000 0.648 73 Y N 1.531 121.860 120.300 0.048 0.000 2.328 73 Y HA 0.633 5.182 4.550 -0.001 0.000 0.333 73 Y C -0.193 175.500 175.900 -0.345 0.000 0.958 73 Y CA -1.103 56.907 58.100 -0.149 0.000 1.167 73 Y CB 1.101 39.591 38.460 0.050 0.000 1.151 73 Y HN -0.276 nan 8.280 nan 0.000 0.470 74 R N 3.580 123.745 120.500 -0.559 0.000 2.532 74 R HA 0.556 4.895 4.340 -0.001 0.000 0.297 74 R C -1.861 174.016 176.300 -0.707 0.000 0.984 74 R CA -1.005 54.812 56.100 -0.471 0.000 0.884 74 R CB 1.884 32.005 30.300 -0.299 0.000 1.182 74 R HN 0.584 nan 8.270 nan 0.000 0.442 75 Y N 0.370 120.608 120.300 -0.103 0.000 2.512 75 Y HA 0.300 4.850 4.550 -0.001 0.000 0.348 75 Y C 1.288 177.090 175.900 -0.162 0.000 0.990 75 Y CA -1.051 56.964 58.100 -0.141 0.000 1.033 75 Y CB 1.386 39.826 38.460 -0.033 0.000 1.259 75 Y HN 0.516 nan 8.280 nan 0.000 0.461 76 H N 0.187 119.354 119.070 0.162 0.000 2.395 76 H HA -0.038 4.518 4.556 -0.001 0.000 0.299 76 H C 0.512 175.881 175.328 0.070 0.000 1.070 76 H CA 0.824 56.920 56.048 0.080 0.000 1.356 76 H CB 0.339 30.133 29.762 0.054 0.000 1.401 76 H HN 0.452 nan 8.280 nan 0.000 0.524 77 K N 1.817 122.334 120.400 0.196 0.000 2.451 77 K HA 0.070 4.390 4.320 -0.001 0.000 0.280 77 K C -0.369 176.271 176.600 0.068 0.000 1.020 77 K CA -0.095 56.254 56.287 0.103 0.000 1.008 77 K CB 0.645 33.178 32.500 0.056 0.000 0.917 77 K HN -0.150 nan 8.250 nan 0.000 0.478 78 V N 5.092 125.032 119.914 0.044 0.000 2.223 78 V HA 0.092 4.212 4.120 -0.001 0.000 0.249 78 V C -0.016 176.085 176.094 0.011 0.000 1.233 78 V CA -0.009 62.307 62.300 0.027 0.000 1.131 78 V CB -0.652 31.182 31.823 0.019 0.000 1.298 78 V HN 0.857 nan 8.190 nan 0.000 0.498 79 S N 2.867 118.570 115.700 0.005 0.000 2.672 79 S HA 0.824 5.293 4.470 -0.001 0.000 0.271 79 S C -0.291 174.295 174.600 -0.022 0.000 1.171 79 S CA -0.294 57.898 58.200 -0.014 0.000 0.817 79 S CB 1.582 64.764 63.200 -0.030 0.000 1.150 79 S HN 1.123 nan 8.310 nan 0.000 0.478 80 A N 1.404 124.205 122.820 -0.031 0.000 2.531 80 A HA 0.512 4.832 4.320 -0.001 0.000 0.236 80 A C -1.575 175.957 177.584 -0.087 0.000 1.062 80 A CA -0.820 51.194 52.037 -0.038 0.000 0.760 80 A CB -0.854 18.124 19.000 -0.036 0.000 0.995 80 A HN 0.680 nan 8.150 nan 0.000 0.501 81 P HA -0.174 nan 4.420 nan 0.000 0.215 81 P C 1.640 178.769 177.300 -0.286 0.000 1.153 81 P CA 0.887 63.881 63.100 -0.177 0.000 0.853 81 P CB 0.023 31.684 31.700 -0.065 0.000 0.788 82 L N -0.870 120.245 121.223 -0.179 0.000 2.042 82 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 82 L C 2.031 178.792 176.870 -0.181 0.000 1.076 82 L CA 2.047 56.785 54.840 -0.170 0.000 0.749 82 L CB -1.234 40.760 42.059 -0.108 0.000 0.893 82 L HN -0.141 nan 8.230 nan 0.000 0.432 83 I N 0.047 120.525 120.570 -0.154 0.000 2.202 83 I HA -0.217 3.953 4.170 -0.001 0.000 0.242 83 I C 2.729 178.742 176.117 -0.173 0.000 1.091 83 I CA 1.420 62.644 61.300 -0.127 0.000 1.368 83 I CB -2.074 35.876 38.000 -0.085 0.000 1.058 83 I HN 0.366 nan 8.210 nan 0.000 0.410 84 A N 0.507 123.170 122.820 -0.261 0.000 1.865 84 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 84 A C 2.339 179.627 177.584 -0.492 0.000 1.191 84 A CA 2.066 53.887 52.037 -0.359 0.000 0.623 84 A CB -0.870 17.835 19.000 -0.490 0.000 0.826 84 A HN 0.516 nan 8.150 nan 0.000 0.444 85 Q N -0.211 119.143 119.800 -0.743 0.000 2.014 85 Q HA -0.291 4.048 4.340 -0.001 0.000 0.207 85 Q C 2.175 178.095 176.000 -0.133 0.000 0.993 85 Q CA 2.504 58.038 55.803 -0.448 0.000 0.850 85 Q CB -0.501 28.051 28.738 -0.310 0.000 0.916 85 Q HN 0.795 nan 8.270 nan 0.000 0.417 86 Q N -0.057 119.666 119.800 -0.129 0.000 2.152 86 Q HA -0.207 4.133 4.340 -0.001 0.000 0.206 86 Q C 2.036 178.018 176.000 -0.030 0.000 0.985 86 Q CA 1.805 57.572 55.803 -0.060 0.000 0.863 86 Q CB -0.087 28.614 28.738 -0.062 0.000 0.904 86 Q HN 0.520 nan 8.270 nan 0.000 0.422 87 E N 0.339 120.515 120.200 -0.040 0.000 2.112 87 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 87 E C 1.329 177.950 176.600 0.035 0.000 0.979 87 E CA 0.731 57.128 56.400 -0.005 0.000 0.814 87 E CB 0.289 29.983 29.700 -0.010 0.000 0.762 87 E HN 0.336 nan 8.360 nan 0.000 0.460 88 E N -0.613 119.624 120.200 0.061 0.000 2.340 88 E HA -0.010 4.339 4.350 -0.001 0.000 0.198 88 E C -0.052 176.640 176.600 0.153 0.000 0.961 88 E CA 0.239 56.722 56.400 0.138 0.000 0.905 88 E CB 0.645 30.489 29.700 0.240 0.000 0.884 88 E HN -0.026 nan 8.360 nan 0.000 0.491 89 D N -0.452 120.039 120.400 0.152 0.000 2.849 89 D HA 0.125 4.765 4.640 -0.001 0.000 0.314 89 D C -2.195 174.166 176.300 0.101 0.000 1.210 89 D CA -1.877 52.215 54.000 0.153 0.000 0.756 89 D CB 0.804 41.755 40.800 0.252 0.000 1.222 89 D HN -0.165 nan 8.370 nan 0.000 0.521 90 P HA -0.077 nan 4.420 nan 0.000 0.216 90 P C 0.881 178.203 177.300 0.037 0.000 1.150 90 P CA 0.861 63.982 63.100 0.035 0.000 0.837 90 P CB 0.348 32.064 31.700 0.026 0.000 0.786 91 N N -0.837 117.891 118.700 0.048 0.000 2.449 91 N HA 0.131 4.871 4.740 -0.001 0.000 0.191 91 N C 0.250 175.793 175.510 0.055 0.000 1.161 91 N CA 0.329 53.405 53.050 0.043 0.000 0.863 91 N CB -0.005 38.506 38.487 0.040 0.000 0.980 91 N HN 0.060 nan 8.380 nan 0.000 0.458 92 A N 1.056 123.922 122.820 0.076 0.000 3.082 92 A HA 0.439 4.758 4.320 -0.001 0.000 0.328 92 A C -2.584 175.062 177.584 0.103 0.000 1.089 92 A CA -1.155 50.946 52.037 0.108 0.000 0.802 92 A CB 0.703 19.793 19.000 0.151 0.000 1.138 92 A HN -0.122 nan 8.150 nan 0.000 0.474 93 P HA 0.144 nan 4.420 nan 0.000 0.268 93 P C 0.018 177.278 177.300 -0.066 0.000 1.208 93 P CA 0.140 63.228 63.100 -0.019 0.000 0.777 93 P CB 0.505 32.188 31.700 -0.029 0.000 0.875 94 I N 2.039 122.473 120.570 -0.226 0.000 2.618 94 I HA -0.009 4.160 4.170 -0.001 0.000 0.284 94 I C 0.872 176.798 176.117 -0.319 0.000 1.146 94 I CA 0.543 61.502 61.300 -0.569 0.000 1.425 94 I CB 0.104 37.688 38.000 -0.694 0.000 1.383 94 I HN 0.236 nan 8.210 nan 0.000 0.562 95 D N 5.373 125.654 120.400 -0.199 0.000 2.443 95 D HA 0.095 4.735 4.640 -0.001 0.000 0.221 95 D C 1.188 177.453 176.300 -0.058 0.000 1.097 95 D CA -0.332 53.642 54.000 -0.043 0.000 0.865 95 D CB 1.198 42.044 40.800 0.076 0.000 1.034 95 D HN 0.656 nan 8.370 nan 0.000 0.511 96 T N 0.534 115.019 114.554 -0.115 0.000 2.904 96 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 96 T C 1.222 175.948 174.700 0.044 0.000 1.059 96 T CA 0.683 62.713 62.100 -0.116 0.000 1.137 96 T CB 0.156 68.948 68.868 -0.126 0.000 0.879 96 T HN 0.136 nan 8.240 nan 0.000 0.467 97 D N 1.715 122.135 120.400 0.032 0.000 2.084 97 D HA -0.095 4.545 4.640 -0.001 0.000 0.194 97 D C 2.163 178.492 176.300 0.048 0.000 0.990 97 D CA 1.217 55.243 54.000 0.045 0.000 0.826 97 D CB -0.673 40.139 40.800 0.021 0.000 0.971 97 D HN 0.416 nan 8.370 nan 0.000 0.453 98 N N 0.605 119.328 118.700 0.038 0.000 2.018 98 N HA -0.148 4.591 4.740 -0.001 0.000 0.196 98 N C 1.940 177.463 175.510 0.022 0.000 1.043 98 N CA 1.142 54.205 53.050 0.022 0.000 0.856 98 N CB -0.581 37.928 38.487 0.036 0.000 1.042 98 N HN 0.144 nan 8.380 nan 0.000 0.423 99 L N -0.258 121.011 121.223 0.078 0.000 2.043 99 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 99 L C 2.211 179.222 176.870 0.235 0.000 1.075 99 L CA 1.731 56.657 54.840 0.144 0.000 0.752 99 L CB -0.935 41.250 42.059 0.209 0.000 0.891 99 L HN 0.326 nan 8.230 nan 0.000 0.432 100 T N -1.613 113.095 114.554 0.258 0.000 2.708 100 T HA -0.251 4.099 4.350 -0.001 0.000 0.266 100 T C 2.036 176.830 174.700 0.157 0.000 1.037 100 T CA 1.473 63.716 62.100 0.239 0.000 1.146 100 T CB -0.187 68.789 68.868 0.179 0.000 0.865 100 T HN 0.270 nan 8.240 nan 0.000 0.435 101 Q N 0.579 120.430 119.800 0.086 0.000 2.030 101 Q HA -0.083 4.257 4.340 -0.001 0.000 0.204 101 Q C 2.758 178.814 176.000 0.093 0.000 0.986 101 Q CA 1.281 57.119 55.803 0.059 0.000 0.843 101 Q CB -0.332 28.412 28.738 0.009 0.000 0.904 101 Q HN 0.559 nan 8.270 nan 0.000 0.420 102 R N -0.180 120.340 120.500 0.034 0.000 2.091 102 R HA -0.039 4.301 4.340 -0.001 0.000 0.238 102 R C 2.456 178.902 176.300 0.243 0.000 1.136 102 R CA 1.404 57.508 56.100 0.007 0.000 0.959 102 R CB -0.579 29.548 30.300 -0.288 0.000 0.856 102 R HN 0.388 nan 8.270 nan 0.000 0.437 103 L N -0.654 120.747 121.223 0.296 0.000 2.044 103 L HA -0.167 4.172 4.340 -0.001 0.000 0.205 103 L C 2.791 179.862 176.870 0.335 0.000 1.075 103 L CA 1.226 56.295 54.840 0.382 0.000 0.747 103 L CB -0.899 41.339 42.059 0.299 0.000 0.903 103 L HN 0.338 nan 8.230 nan 0.000 0.435 104 H N 0.820 119.980 119.070 0.149 0.000 2.353 104 H HA -0.208 4.348 4.556 -0.001 0.000 0.298 104 H C 2.003 177.375 175.328 0.073 0.000 1.103 104 H CA 1.929 58.026 56.048 0.082 0.000 1.293 104 H CB 0.113 29.899 29.762 0.040 0.000 1.372 104 H HN 0.294 nan 8.280 nan 0.000 0.501 105 N N 0.445 119.222 118.700 0.127 0.000 2.091 105 N HA -0.180 4.560 4.740 -0.001 0.000 0.193 105 N C 1.870 177.336 175.510 -0.074 0.000 1.021 105 N CA 1.328 54.365 53.050 -0.021 0.000 0.862 105 N CB -0.802 37.625 38.487 -0.100 0.000 1.018 105 N HN 0.293 nan 8.380 nan 0.000 0.429 106 F N 0.689 120.679 119.950 0.067 0.000 2.293 106 F HA -0.108 4.419 4.527 -0.001 0.000 0.300 106 F C 2.522 178.394 175.800 0.121 0.000 1.086 106 F CA 1.361 59.448 58.000 0.145 0.000 1.375 106 F CB -0.852 38.223 39.000 0.125 0.000 1.045 106 F HN 0.140 nan 8.300 nan 0.000 0.516 107 T N -2.097 112.516 114.554 0.099 0.000 3.007 107 T HA -0.116 4.233 4.350 -0.001 0.000 0.270 107 T C 2.088 176.645 174.700 -0.238 0.000 1.107 107 T CA 1.388 63.423 62.100 -0.108 0.000 1.118 107 T CB -0.615 68.069 68.868 -0.307 0.000 0.889 107 T HN 0.298 nan 8.240 nan 0.000 0.506 108 K N 1.456 121.771 120.400 -0.141 0.000 2.147 108 K HA -0.020 4.299 4.320 -0.001 0.000 0.205 108 K C 2.339 179.047 176.600 0.180 0.000 1.049 108 K CA 1.912 58.168 56.287 -0.051 0.000 0.936 108 K CB -1.394 31.082 32.500 -0.040 0.000 0.722 108 K HN 0.837 nan 8.250 nan 0.000 0.446 109 T N -4.271 110.384 114.554 0.168 0.000 3.003 109 T HA 0.354 4.703 4.350 -0.001 0.000 0.261 109 T C 0.035 174.691 174.700 -0.074 0.000 1.003 109 T CA -0.419 61.721 62.100 0.067 0.000 0.917 109 T CB -0.212 68.599 68.868 -0.095 0.000 1.084 109 T HN 0.305 nan 8.240 nan 0.000 0.522 110 Y N 1.491 121.961 120.300 0.283 0.000 2.393 110 Y HA 0.463 5.013 4.550 -0.001 0.000 0.341 110 Y C 0.730 176.805 175.900 0.291 0.000 0.988 110 Y CA -1.405 56.838 58.100 0.239 0.000 1.078 110 Y CB 1.594 40.153 38.460 0.166 0.000 1.203 110 Y HN -0.142 nan 8.280 nan 0.000 0.453 111 D N 1.304 121.967 120.400 0.438 0.000 2.123 111 D HA -0.121 4.519 4.640 -0.001 0.000 0.196 111 D C -0.195 176.272 176.300 0.278 0.000 0.992 111 D CA 1.748 55.989 54.000 0.401 0.000 0.833 111 D CB 0.317 41.275 40.800 0.263 0.000 0.954 111 D HN 0.234 nan 8.370 nan 0.000 0.455 112 L N 0.110 121.472 121.223 0.232 0.000 2.470 112 L HA 0.309 4.649 4.340 -0.001 0.000 0.268 112 L C -1.432 175.477 176.870 0.065 0.000 0.964 112 L CA -0.667 54.258 54.840 0.142 0.000 0.839 112 L CB 2.438 44.562 42.059 0.107 0.000 1.276 112 L HN -0.352 nan 8.230 nan 0.000 0.403 113 V N 6.621 126.553 119.914 0.030 0.000 2.313 113 V HA 0.451 4.570 4.120 -0.001 0.000 0.278 113 V C 0.228 176.275 176.094 -0.079 0.000 1.017 113 V CA -0.374 61.892 62.300 -0.058 0.000 0.823 113 V CB 1.162 32.982 31.823 -0.004 0.000 1.010 113 V HN 0.586 nan 8.190 nan 0.000 0.443 114 I N 5.250 125.725 120.570 -0.158 0.000 2.342 114 I HA 0.357 4.526 4.170 -0.001 0.000 0.291 114 I C -0.385 175.603 176.117 -0.215 0.000 1.010 114 I CA -0.434 60.769 61.300 -0.163 0.000 1.308 114 I CB 1.642 39.523 38.000 -0.199 0.000 1.400 114 I HN 0.264 nan 8.210 nan 0.000 0.488 115 V N 6.280 126.075 119.914 -0.200 0.000 2.350 115 V HA 0.213 4.333 4.120 -0.001 0.000 0.285 115 V C 0.119 175.945 176.094 -0.446 0.000 1.014 115 V CA -0.709 61.431 62.300 -0.268 0.000 0.831 115 V CB 1.389 33.062 31.823 -0.250 0.000 1.000 115 V HN 0.712 nan 8.190 nan 0.000 0.433 116 E N 3.480 123.560 120.200 -0.200 0.000 2.259 116 E HA 0.487 4.837 4.350 -0.001 0.000 0.281 116 E C 0.764 177.198 176.600 -0.275 0.000 1.037 116 E CA -0.089 56.207 56.400 -0.172 0.000 0.854 116 E CB 1.259 31.034 29.700 0.125 0.000 1.051 116 E HN 0.810 nan 8.360 nan 0.000 0.409 117 G N 2.787 111.351 108.800 -0.393 0.000 2.486 117 G HA2 0.460 4.420 3.960 -0.001 0.000 0.272 117 G HA3 0.460 4.420 3.960 -0.001 0.000 0.272 117 G C -0.828 174.123 174.900 0.086 0.000 1.426 117 G CA 0.044 45.139 45.100 -0.009 0.000 1.058 117 G HN 0.643 nan 8.290 nan 0.000 0.531 118 A N -1.912 121.003 122.820 0.159 0.000 2.374 118 A HA 0.780 5.100 4.320 -0.001 0.000 0.305 118 A C 0.719 178.362 177.584 0.099 0.000 1.053 118 A CA 0.680 52.776 52.037 0.099 0.000 0.726 118 A CB 0.855 19.912 19.000 0.096 0.000 1.229 118 A HN 2.560 nan 8.150 nan 0.000 0.431 119 G N 1.556 110.395 108.800 0.065 0.000 2.582 119 G HA2 0.179 4.139 3.960 -0.001 0.000 0.288 119 G HA3 0.179 4.139 3.960 -0.001 0.000 0.288 119 G C 0.812 175.760 174.900 0.080 0.000 1.247 119 G CA 0.436 45.570 45.100 0.058 0.000 0.972 119 G HN 2.074 nan 8.290 nan 0.000 0.557 120 G N -1.973 106.870 108.800 0.071 0.000 2.583 120 G HA2 0.591 4.550 3.960 -0.001 0.000 0.280 120 G HA3 0.591 4.550 3.960 -0.001 0.000 0.280 120 G C 1.313 176.262 174.900 0.081 0.000 1.376 120 G CA 0.019 45.164 45.100 0.075 0.000 1.043 120 G HN 0.865 nan 8.290 nan 0.000 0.538 121 L N -0.923 120.329 121.223 0.050 0.000 2.109 121 L HA -0.038 4.301 4.340 -0.001 0.000 0.207 121 L C 2.249 179.117 176.870 -0.003 0.000 1.086 121 L CA 0.824 55.670 54.840 0.011 0.000 0.760 121 L CB -0.150 41.887 42.059 -0.036 0.000 0.910 121 L HN 0.397 nan 8.230 nan 0.000 0.437 122 C N -0.611 118.692 119.300 0.005 0.000 2.673 122 C HA 0.190 4.650 4.460 -0.001 0.000 0.274 122 C C 1.098 176.095 174.990 0.011 0.000 1.276 122 C CA -1.003 58.016 59.018 0.001 0.000 1.701 122 C CB -0.856 26.888 27.740 0.005 0.000 1.836 122 C HN 0.041 nan 8.230 nan 0.000 0.596 123 V N 4.944 124.873 119.914 0.026 0.000 2.485 123 V HA 0.123 4.243 4.120 -0.001 0.000 0.287 123 V C -1.716 174.388 176.094 0.017 0.000 1.022 123 V CA -0.440 61.876 62.300 0.026 0.000 1.067 123 V CB 0.217 32.068 31.823 0.046 0.000 0.967 123 V HN 0.306 nan 8.190 nan 0.000 0.479 124 P HA 0.323 nan 4.420 nan 0.000 0.280 124 P C 0.442 177.719 177.300 -0.040 0.000 1.244 124 P CA -0.098 62.989 63.100 -0.021 0.000 0.784 124 P CB 1.600 33.282 31.700 -0.030 0.000 0.913 125 I N 1.111 121.648 120.570 -0.054 0.000 2.947 125 I HA 0.053 4.223 4.170 -0.001 0.000 0.263 125 I C 1.339 177.378 176.117 -0.131 0.000 1.130 125 I CA 0.937 62.176 61.300 -0.102 0.000 1.448 125 I CB 0.025 37.942 38.000 -0.138 0.000 1.222 125 I HN 0.418 nan 8.210 nan 0.000 0.453 126 T N -2.582 111.908 114.554 -0.106 0.000 2.864 126 T HA 0.437 4.786 4.350 -0.001 0.000 0.289 126 T C 0.833 175.494 174.700 -0.064 0.000 1.082 126 T CA -0.682 61.360 62.100 -0.097 0.000 1.009 126 T CB 1.620 70.428 68.868 -0.100 0.000 1.234 126 T HN -0.017 nan 8.240 nan 0.000 0.526 127 L N 0.127 121.317 121.223 -0.055 0.000 2.089 127 L HA -0.107 4.232 4.340 -0.001 0.000 0.213 127 L C 2.401 179.254 176.870 -0.029 0.000 1.079 127 L CA 1.517 56.334 54.840 -0.038 0.000 0.758 127 L CB -0.376 41.664 42.059 -0.031 0.000 0.891 127 L HN 0.685 nan 8.230 nan 0.000 0.433 128 E N -0.737 119.445 120.200 -0.030 0.000 2.460 128 E HA 0.173 4.522 4.350 -0.001 0.000 0.200 128 E C -0.015 176.575 176.600 -0.016 0.000 1.011 128 E CA 0.274 56.663 56.400 -0.019 0.000 0.912 128 E CB 0.659 30.350 29.700 -0.015 0.000 0.953 128 E HN 0.515 nan 8.360 nan 0.000 0.494 129 E N 1.138 121.322 120.200 -0.026 0.000 2.314 129 E HA 0.259 4.608 4.350 -0.001 0.000 0.272 129 E C -0.662 175.925 176.600 -0.021 0.000 0.884 129 E CA -0.747 55.641 56.400 -0.020 0.000 0.753 129 E CB 1.570 31.255 29.700 -0.026 0.000 1.213 129 E HN -0.013 nan 8.360 nan 0.000 0.432 130 N N 1.381 120.078 118.700 -0.004 0.000 2.619 130 N HA 0.276 5.016 4.740 -0.001 0.000 0.294 130 N C 0.600 176.136 175.510 0.044 0.000 1.279 130 N CA -0.712 52.342 53.050 0.006 0.000 0.867 130 N CB 0.466 38.950 38.487 -0.005 0.000 1.329 130 N HN 0.320 nan 8.380 nan 0.000 0.557 131 M N -0.406 119.236 119.600 0.070 0.000 2.108 131 M HA -0.086 4.394 4.480 -0.001 0.000 0.261 131 M C 1.640 177.896 176.300 -0.074 0.000 1.066 131 M CA 1.244 56.626 55.300 0.136 0.000 1.107 131 M CB -1.088 31.629 32.600 0.195 0.000 1.356 131 M HN 0.658 nan 8.290 nan 0.000 0.406 132 L N 1.114 122.259 121.223 -0.129 0.000 2.012 132 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 132 L C 1.892 178.629 176.870 -0.220 0.000 1.073 132 L CA 2.035 56.724 54.840 -0.252 0.000 0.748 132 L CB -0.988 40.912 42.059 -0.264 0.000 0.891 132 L HN 0.237 nan 8.230 nan 0.000 0.431 133 D N -0.810 119.527 120.400 -0.105 0.000 2.116 133 D HA -0.266 4.374 4.640 -0.001 0.000 0.193 133 D C 2.054 178.375 176.300 0.035 0.000 0.998 133 D CA 1.659 55.639 54.000 -0.033 0.000 0.836 133 D CB -0.363 40.442 40.800 0.009 0.000 0.951 133 D HN 0.387 nan 8.370 nan 0.000 0.449 134 F N 1.993 121.871 119.950 -0.120 0.000 2.069 134 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 134 F C 2.287 178.004 175.800 -0.138 0.000 1.113 134 F CA 1.388 59.343 58.000 -0.074 0.000 1.214 134 F CB -0.857 38.146 39.000 0.005 0.000 0.978 134 F HN -0.066 nan 8.300 nan 0.000 0.474 135 A N 0.535 123.030 122.820 -0.543 0.000 1.940 135 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 135 A C 2.424 179.820 177.584 -0.314 0.000 1.176 135 A CA 1.886 53.478 52.037 -0.742 0.000 0.631 135 A CB -1.190 17.133 19.000 -1.128 0.000 0.814 135 A HN 0.510 nan 8.150 nan 0.000 0.446 136 L N -0.862 120.239 121.223 -0.203 0.000 2.056 136 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 136 L C 2.610 179.458 176.870 -0.037 0.000 1.078 136 L CA 1.815 56.602 54.840 -0.088 0.000 0.749 136 L CB -0.400 41.627 42.059 -0.052 0.000 0.901 136 L HN 0.458 nan 8.230 nan 0.000 0.433 137 K N 0.814 121.211 120.400 -0.006 0.000 2.103 137 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 137 K C 2.009 178.627 176.600 0.030 0.000 1.048 137 K CA 1.340 57.653 56.287 0.045 0.000 0.930 137 K CB -0.111 32.467 32.500 0.131 0.000 0.716 137 K HN 0.253 nan 8.250 nan 0.000 0.444 138 L N 0.863 122.074 121.223 -0.020 0.000 2.549 138 L HA -0.100 4.240 4.340 -0.001 0.000 0.229 138 L C 0.853 177.725 176.870 0.004 0.000 1.158 138 L CA 0.462 55.291 54.840 -0.018 0.000 0.842 138 L CB -0.164 41.829 42.059 -0.109 0.000 0.952 138 L HN -0.001 nan 8.230 nan 0.000 0.452 139 K N -0.569 119.826 120.400 -0.008 0.000 2.975 139 K HA -0.207 4.113 4.320 -0.001 0.000 0.257 139 K C 0.438 177.047 176.600 0.015 0.000 1.005 139 K CA 0.593 56.884 56.287 0.006 0.000 0.738 139 K CB -2.520 29.990 32.500 0.017 0.000 1.236 139 K HN 0.577 nan 8.250 nan 0.000 0.483 140 A N 0.219 123.042 122.820 0.006 0.000 2.271 140 A HA 0.618 4.938 4.320 -0.001 0.000 0.288 140 A C 0.480 178.092 177.584 0.047 0.000 1.094 140 A CA -0.403 51.658 52.037 0.039 0.000 0.828 140 A CB 0.431 19.478 19.000 0.079 0.000 1.091 140 A HN 0.404 nan 8.150 nan 0.000 0.493 141 K N -0.394 120.041 120.400 0.058 0.000 2.118 141 K HA 0.418 4.737 4.320 -0.001 0.000 0.264 141 K C -0.715 176.014 176.600 0.214 0.000 1.000 141 K CA -0.308 56.025 56.287 0.076 0.000 0.929 141 K CB 1.122 33.544 32.500 -0.129 0.000 1.021 141 K HN 0.628 nan 8.250 nan 0.000 0.463 142 M N 3.511 123.309 119.600 0.329 0.000 2.227 142 M HA 0.297 4.776 4.480 -0.001 0.000 0.335 142 M C -1.838 174.710 176.300 0.413 0.000 1.053 142 M CA -0.939 54.568 55.300 0.346 0.000 0.973 142 M CB 1.034 33.788 32.600 0.256 0.000 1.623 142 M HN 0.425 nan 8.290 nan 0.000 0.434 143 L N 6.658 128.084 121.223 0.338 0.000 2.316 143 L HA 0.626 4.965 4.340 -0.001 0.000 0.280 143 L C -2.090 174.898 176.870 0.197 0.000 1.006 143 L CA -0.440 54.549 54.840 0.249 0.000 0.836 143 L CB 1.346 43.550 42.059 0.241 0.000 1.221 143 L HN 0.865 nan 8.230 nan 0.000 0.418 144 L N 6.026 127.346 121.223 0.161 0.000 2.262 144 L HA 0.539 4.878 4.340 -0.001 0.000 0.288 144 L C -0.692 176.220 176.870 0.071 0.000 1.035 144 L CA -0.317 54.595 54.840 0.120 0.000 0.820 144 L CB 0.703 42.828 42.059 0.110 0.000 1.204 144 L HN 0.487 nan 8.230 nan 0.000 0.424 145 I N 3.592 124.184 120.570 0.037 0.000 2.428 145 I HA 0.261 4.430 4.170 -0.001 0.000 0.289 145 I C 0.440 176.546 176.117 -0.018 0.000 1.019 145 I CA 0.138 61.427 61.300 -0.018 0.000 1.351 145 I CB 1.357 39.306 38.000 -0.085 0.000 1.412 145 I HN 0.557 nan 8.210 nan 0.000 0.513 146 S N 5.188 120.860 115.700 -0.047 0.000 2.537 146 S HA 0.488 4.957 4.470 -0.001 0.000 0.301 146 S C -0.259 174.283 174.600 -0.096 0.000 1.092 146 S CA -0.597 57.547 58.200 -0.095 0.000 1.048 146 S CB 0.750 63.859 63.200 -0.151 0.000 1.053 146 S HN 0.716 nan 8.310 nan 0.000 0.501 147 H N 1.395 120.455 119.070 -0.017 0.000 2.730 147 H HA 0.364 4.920 4.556 -0.001 0.000 0.376 147 H C 0.359 175.681 175.328 -0.010 0.000 1.299 147 H CA 0.161 56.196 56.048 -0.022 0.000 1.447 147 H CB 0.273 30.030 29.762 -0.010 0.000 1.493 147 H HN 0.576 nan 8.280 nan 0.000 0.619 148 D N -0.317 120.159 120.400 0.126 0.000 2.501 148 D HA 0.054 4.694 4.640 -0.001 0.000 0.226 148 D C -0.606 175.840 176.300 0.244 0.000 1.198 148 D CA -0.497 53.539 54.000 0.060 0.000 0.830 148 D CB -0.515 40.209 40.800 -0.127 0.000 1.014 148 D HN 0.407 nan 8.370 nan 0.000 0.496 149 N N 0.602 119.558 118.700 0.427 0.000 2.485 149 N HA 0.226 4.966 4.740 -0.001 0.000 0.280 149 N C -0.132 175.541 175.510 0.272 0.000 1.205 149 N CA -0.810 52.417 53.050 0.296 0.000 0.959 149 N CB 1.320 39.900 38.487 0.156 0.000 1.206 149 N HN 0.042 nan 8.380 nan 0.000 0.545 150 L N 0.899 122.215 121.223 0.155 0.000 2.640 150 L HA 0.105 4.445 4.340 -0.001 0.000 0.280 150 L C 1.279 178.231 176.870 0.136 0.000 1.229 150 L CA 1.506 56.409 54.840 0.104 0.000 0.919 150 L CB -0.867 41.222 42.059 0.049 0.000 1.168 150 L HN 0.911 nan 8.230 nan 0.000 0.496 151 G N 2.981 111.852 108.800 0.119 0.000 2.201 151 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.212 151 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.212 151 G C 0.531 175.522 174.900 0.151 0.000 0.994 151 G CA 0.330 45.507 45.100 0.127 0.000 0.644 151 G HN 1.069 nan 8.290 nan 0.000 0.508 152 L N -0.124 121.173 121.223 0.123 0.000 2.141 152 L HA 0.340 4.680 4.340 -0.001 0.000 0.209 152 L C 2.545 179.363 176.870 -0.086 0.000 1.094 152 L CA 1.904 56.656 54.840 -0.147 0.000 0.763 152 L CB -0.774 41.151 42.059 -0.224 0.000 0.908 152 L HN 0.329 nan 8.230 nan 0.000 0.437 153 I N 0.657 121.205 120.570 -0.038 0.000 2.127 153 I HA -0.294 3.876 4.170 -0.001 0.000 0.241 153 I C 2.503 178.573 176.117 -0.078 0.000 1.075 153 I CA 1.913 63.177 61.300 -0.060 0.000 1.334 153 I CB -0.655 37.278 38.000 -0.111 0.000 1.040 153 I HN 0.443 nan 8.210 nan 0.000 0.405 154 N N 1.103 119.765 118.700 -0.063 0.000 2.069 154 N HA -0.219 4.521 4.740 -0.001 0.000 0.191 154 N C 1.485 176.981 175.510 -0.024 0.000 1.031 154 N CA 1.828 54.849 53.050 -0.048 0.000 0.852 154 N CB -0.133 38.335 38.487 -0.031 0.000 1.018 154 N HN 0.220 nan 8.380 nan 0.000 0.423 155 D N -0.416 119.982 120.400 -0.005 0.000 2.097 155 D HA -0.117 4.523 4.640 -0.001 0.000 0.195 155 D C 2.101 178.389 176.300 -0.020 0.000 0.989 155 D CA 0.880 54.886 54.000 0.010 0.000 0.827 155 D CB -0.788 40.043 40.800 0.052 0.000 0.966 155 D HN 0.330 nan 8.370 nan 0.000 0.456 156 C N 0.611 119.874 119.300 -0.062 0.000 2.413 156 C HA -0.092 4.368 4.460 -0.001 0.000 0.276 156 C C 2.934 177.894 174.990 -0.050 0.000 1.236 156 C CA 0.324 59.300 59.018 -0.071 0.000 1.735 156 C CB -1.045 26.622 27.740 -0.121 0.000 2.031 156 C HN 0.368 nan 8.230 nan 0.000 0.474 157 L N -0.085 121.101 121.223 -0.061 0.000 2.093 157 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 157 L C 2.522 179.439 176.870 0.079 0.000 1.085 157 L CA 1.189 56.025 54.840 -0.006 0.000 0.755 157 L CB -0.668 41.390 42.059 -0.002 0.000 0.904 157 L HN 0.411 nan 8.230 nan 0.000 0.435 158 L N -0.168 121.081 121.223 0.043 0.000 2.012 158 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 158 L C 2.448 179.388 176.870 0.116 0.000 1.073 158 L CA 1.461 56.341 54.840 0.067 0.000 0.748 158 L CB -0.565 41.510 42.059 0.028 0.000 0.891 158 L HN 0.400 nan 8.230 nan 0.000 0.431 159 N N -0.373 118.365 118.700 0.063 0.000 2.188 159 N HA -0.207 4.532 4.740 -0.001 0.000 0.184 159 N C 1.449 176.962 175.510 0.006 0.000 1.018 159 N CA 1.607 54.674 53.050 0.028 0.000 0.858 159 N CB -0.165 38.326 38.487 0.007 0.000 0.989 159 N HN 0.348 nan 8.380 nan 0.000 0.426 160 D N 0.498 120.938 120.400 0.067 0.000 2.123 160 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 160 D C 1.798 178.169 176.300 0.118 0.000 0.992 160 D CA 0.831 54.902 54.000 0.119 0.000 0.833 160 D CB -0.156 40.791 40.800 0.244 0.000 0.954 160 D HN 0.117 nan 8.370 nan 0.000 0.455 161 F N 0.243 120.219 119.950 0.044 0.000 2.095 161 F HA -0.117 4.410 4.527 -0.001 0.000 0.298 161 F C 1.960 177.777 175.800 0.028 0.000 1.104 161 F CA 1.046 59.077 58.000 0.052 0.000 1.232 161 F CB -0.460 38.569 39.000 0.049 0.000 0.987 161 F HN 0.086 nan 8.300 nan 0.000 0.475 162 L N 0.127 121.413 121.223 0.105 0.000 2.027 162 L HA -0.143 4.197 4.340 -0.001 0.000 0.206 162 L C 2.108 178.950 176.870 -0.047 0.000 1.074 162 L CA 1.757 56.617 54.840 0.033 0.000 0.745 162 L CB -0.933 41.158 42.059 0.054 0.000 0.898 162 L HN 0.219 nan 8.230 nan 0.000 0.433 163 L N -0.050 121.043 121.223 -0.217 0.000 1.994 163 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 163 L C 2.666 179.361 176.870 -0.291 0.000 1.071 163 L CA 1.985 56.563 54.840 -0.438 0.000 0.745 163 L CB -0.808 40.582 42.059 -1.115 0.000 0.892 163 L HN 0.381 nan 8.230 nan 0.000 0.431 164 K N -0.460 119.807 120.400 -0.222 0.000 2.281 164 K HA -0.124 4.196 4.320 -0.001 0.000 0.203 164 K C 1.689 178.251 176.600 -0.062 0.000 1.046 164 K CA 1.698 58.003 56.287 0.029 0.000 0.938 164 K CB -0.295 32.267 32.500 0.105 0.000 0.737 164 K HN 0.085 nan 8.250 nan 0.000 0.458 165 S N 0.028 115.631 115.700 -0.161 0.000 2.607 165 S HA 0.025 4.494 4.470 -0.001 0.000 0.224 165 S C -0.571 173.856 174.600 -0.288 0.000 0.969 165 S CA 0.123 58.180 58.200 -0.239 0.000 0.927 165 S CB -0.230 62.770 63.200 -0.333 0.000 0.772 165 S HN 0.443 nan 8.310 nan 0.000 0.533 166 H N -0.673 118.341 119.070 -0.093 0.000 2.821 166 H HA 0.517 5.073 4.556 -0.001 0.000 0.373 166 H C 0.213 175.535 175.328 -0.010 0.000 1.165 166 H CA -0.513 55.502 56.048 -0.056 0.000 1.154 166 H CB 0.760 30.479 29.762 -0.072 0.000 1.765 166 H HN 0.004 nan 8.280 nan 0.000 0.549 167 Q N 2.448 122.317 119.800 0.114 0.000 2.837 167 Q HA 0.476 4.816 4.340 -0.001 0.000 0.235 167 Q C -0.415 175.642 176.000 0.096 0.000 1.348 167 Q CA -0.249 55.603 55.803 0.081 0.000 0.990 167 Q CB -1.012 27.754 28.738 0.046 0.000 1.570 167 Q HN 0.585 nan 8.270 nan 0.000 0.575 168 L N -2.809 118.494 121.223 0.134 0.000 2.518 168 L HA 0.792 5.132 4.340 -0.001 0.000 0.257 168 L C -1.791 175.226 176.870 0.245 0.000 0.980 168 L CA -1.320 53.607 54.840 0.145 0.000 0.837 168 L CB 2.288 44.411 42.059 0.106 0.000 1.410 168 L HN 0.081 nan 8.230 nan 0.000 0.410 169 D N 2.026 122.556 120.400 0.217 0.000 2.277 169 D HA 0.488 5.128 4.640 -0.001 0.000 0.249 169 D C -1.191 175.392 176.300 0.472 0.000 1.134 169 D CA 0.758 54.925 54.000 0.279 0.000 0.863 169 D CB 0.939 41.837 40.800 0.163 0.000 1.143 169 D HN 0.557 nan 8.370 nan 0.000 0.458 170 Y N -0.325 120.165 120.300 0.316 0.000 2.588 170 Y HA 0.651 5.200 4.550 -0.001 0.000 0.343 170 Y C -1.016 174.888 175.900 0.007 0.000 1.065 170 Y CA -1.137 57.113 58.100 0.249 0.000 1.038 170 Y CB 1.585 40.122 38.460 0.128 0.000 1.297 170 Y HN -0.139 nan 8.280 nan 0.000 0.467 171 K N 3.150 123.466 120.400 -0.140 0.000 2.422 171 K HA 0.531 4.850 4.320 -0.001 0.000 0.251 171 K C -1.533 175.070 176.600 0.004 0.000 0.933 171 K CA -0.676 55.414 56.287 -0.329 0.000 0.798 171 K CB 2.721 34.768 32.500 -0.756 0.000 1.238 171 K HN 0.863 nan 8.250 nan 0.000 0.428 172 I N 2.060 122.657 120.570 0.045 0.000 2.321 172 I HA 0.362 4.532 4.170 -0.001 0.000 0.291 172 I C -0.105 176.033 176.117 0.035 0.000 0.998 172 I CA -0.652 60.697 61.300 0.082 0.000 1.227 172 I CB 1.700 39.767 38.000 0.112 0.000 1.368 172 I HN 0.487 nan 8.210 nan 0.000 0.466 173 A N 7.582 130.432 122.820 0.049 0.000 2.343 173 A HA 0.747 5.067 4.320 -0.001 0.000 0.316 173 A C -0.646 176.966 177.584 0.046 0.000 1.104 173 A CA -0.513 51.570 52.037 0.076 0.000 0.768 173 A CB 0.830 19.942 19.000 0.187 0.000 1.213 173 A HN 0.669 nan 8.150 nan 0.000 0.456 174 I N 2.221 122.809 120.570 0.030 0.000 2.371 174 I HA 0.108 4.278 4.170 -0.001 0.000 0.290 174 I C 0.377 176.469 176.117 -0.042 0.000 1.028 174 I CA -0.342 60.934 61.300 -0.041 0.000 1.345 174 I CB 1.116 39.067 38.000 -0.083 0.000 1.407 174 I HN 0.700 nan 8.210 nan 0.000 0.501 175 N N 7.433 126.080 118.700 -0.089 0.000 2.555 175 N HA 0.119 4.859 4.740 -0.001 0.000 0.244 175 N C -1.088 174.351 175.510 -0.118 0.000 1.114 175 N CA -0.404 52.584 53.050 -0.102 0.000 0.963 175 N CB 0.342 38.744 38.487 -0.141 0.000 1.276 175 N HN 0.383 nan 8.380 nan 0.000 0.510 176 L N 3.941 125.083 121.223 -0.135 0.000 2.261 176 L HA 0.384 4.724 4.340 -0.001 0.000 0.289 176 L C -0.166 176.636 176.870 -0.112 0.000 1.059 176 L CA -0.456 54.246 54.840 -0.230 0.000 0.816 176 L CB 0.233 42.084 42.059 -0.346 0.000 1.191 176 L HN 0.274 nan 8.230 nan 0.000 0.431 177 K N 3.675 124.025 120.400 -0.083 0.000 2.414 177 K HA 0.150 4.470 4.320 -0.001 0.000 0.272 177 K C 1.122 177.709 176.600 -0.020 0.000 0.993 177 K CA 0.582 56.850 56.287 -0.032 0.000 0.964 177 K CB 0.613 33.107 32.500 -0.011 0.000 0.925 177 K HN 0.835 nan 8.250 nan 0.000 0.487 178 G N 2.016 110.815 108.800 -0.002 0.000 2.448 178 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 178 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 178 G C 0.924 175.836 174.900 0.019 0.000 1.135 178 G CA 0.339 45.443 45.100 0.007 0.000 0.784 178 G HN 0.676 nan 8.290 nan 0.000 0.543 179 N N 0.483 119.196 118.700 0.022 0.000 2.322 179 N HA 0.002 4.742 4.740 -0.001 0.000 0.194 179 N C 0.336 175.875 175.510 0.048 0.000 1.126 179 N CA -0.375 52.694 53.050 0.032 0.000 0.845 179 N CB -0.377 38.125 38.487 0.025 0.000 0.976 179 N HN 0.076 nan 8.380 nan 0.000 0.475 180 N N 1.295 120.028 118.700 0.055 0.000 2.807 180 N HA 0.032 4.771 4.740 -0.001 0.000 0.259 180 N C 0.821 176.420 175.510 0.149 0.000 1.149 180 N CA 0.081 53.185 53.050 0.091 0.000 1.042 180 N CB 0.374 38.908 38.487 0.078 0.000 1.367 180 N HN 0.313 nan 8.380 nan 0.000 0.516 181 T N -0.285 114.351 114.554 0.138 0.000 2.777 181 T HA -0.062 4.288 4.350 -0.001 0.000 0.266 181 T C 1.833 176.673 174.700 0.234 0.000 1.040 181 T CA 0.938 63.147 62.100 0.182 0.000 1.141 181 T CB -0.279 68.669 68.868 0.133 0.000 0.868 181 T HN 0.265 nan 8.240 nan 0.000 0.444 182 A N 1.345 124.260 122.820 0.158 0.000 1.940 182 A HA 0.013 4.332 4.320 -0.001 0.000 0.219 182 A C 2.030 179.665 177.584 0.085 0.000 1.176 182 A CA 1.691 53.786 52.037 0.096 0.000 0.631 182 A CB -1.323 17.722 19.000 0.075 0.000 0.814 182 A HN 0.578 nan 8.150 nan 0.000 0.446 183 F N 1.472 121.448 119.950 0.043 0.000 2.087 183 F HA -0.344 4.182 4.527 -0.001 0.000 0.299 183 F C 2.466 178.287 175.800 0.035 0.000 1.100 183 F CA 2.542 60.567 58.000 0.042 0.000 1.226 183 F CB -0.529 38.511 39.000 0.065 0.000 0.983 183 F HN 0.649 nan 8.300 nan 0.000 0.479 184 H N -0.544 118.511 119.070 -0.025 0.000 2.421 184 H HA -0.093 4.463 4.556 -0.001 0.000 0.298 184 H C 1.962 177.185 175.328 -0.175 0.000 1.087 184 H CA 1.716 57.684 56.048 -0.133 0.000 1.330 184 H CB -0.668 29.131 29.762 0.063 0.000 1.388 184 H HN 0.438 nan 8.280 nan 0.000 0.526 185 S N -0.055 115.120 115.700 -0.876 0.000 2.483 185 S HA 0.139 4.609 4.470 -0.001 0.000 0.221 185 S C 2.186 176.591 174.600 -0.325 0.000 1.030 185 S CA 0.069 57.875 58.200 -0.656 0.000 0.925 185 S CB -0.146 62.679 63.200 -0.626 0.000 0.795 185 S HN 0.373 nan 8.310 nan 0.000 0.511 186 I N 1.091 121.497 120.570 -0.274 0.000 2.494 186 I HA 0.034 4.204 4.170 -0.001 0.000 0.250 186 I C 2.033 178.047 176.117 -0.170 0.000 1.112 186 I CA 0.916 62.116 61.300 -0.167 0.000 1.438 186 I CB 0.056 38.002 38.000 -0.090 0.000 1.111 186 I HN 0.328 nan 8.210 nan 0.000 0.431 187 S N 0.117 115.644 115.700 -0.289 0.000 2.691 187 S HA 0.058 4.528 4.470 -0.001 0.000 0.241 187 S C 1.611 176.011 174.600 -0.334 0.000 1.077 187 S CA -0.183 57.864 58.200 -0.255 0.000 0.900 187 S CB -0.140 62.955 63.200 -0.174 0.000 0.805 187 S HN 0.168 nan 8.310 nan 0.000 0.529 188 L N 3.636 124.427 121.223 -0.720 0.000 2.051 188 L HA -0.054 4.285 4.340 -0.001 0.000 0.214 188 L C -1.390 175.381 176.870 -0.165 0.000 1.076 188 L CA 2.126 56.662 54.840 -0.506 0.000 0.758 188 L CB -1.440 40.307 42.059 -0.520 0.000 0.890 188 L HN 0.124 nan 8.230 nan 0.000 0.433 189 P HA -0.252 nan 4.420 nan 0.000 0.214 189 P C 1.407 178.715 177.300 0.014 0.000 1.163 189 P CA 1.690 64.767 63.100 -0.037 0.000 0.889 189 P CB -0.310 31.372 31.700 -0.031 0.000 0.790 190 Y N 0.022 120.291 120.300 -0.052 0.000 2.224 190 Y HA -0.174 4.375 4.550 -0.001 0.000 0.289 190 Y C 2.064 177.997 175.900 0.055 0.000 1.146 190 Y CA 1.201 59.302 58.100 0.002 0.000 1.182 190 Y CB -0.771 37.681 38.460 -0.014 0.000 0.983 190 Y HN -0.188 nan 8.280 nan 0.000 0.524 191 I N 0.510 121.095 120.570 0.024 0.000 2.163 191 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 191 I C 2.177 178.303 176.117 0.015 0.000 1.085 191 I CA 1.662 62.974 61.300 0.021 0.000 1.347 191 I CB -1.324 36.724 38.000 0.080 0.000 1.044 191 I HN 0.362 nan 8.210 nan 0.000 0.408 192 E N 0.805 120.998 120.200 -0.013 0.000 2.058 192 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 192 E C 2.586 179.149 176.600 -0.061 0.000 0.997 192 E CA 1.908 58.299 56.400 -0.015 0.000 0.801 192 E CB -0.352 29.341 29.700 -0.012 0.000 0.746 192 E HN 0.519 nan 8.360 nan 0.000 0.450 193 L N 0.650 121.798 121.223 -0.125 0.000 2.056 193 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 193 L C 2.442 179.178 176.870 -0.222 0.000 1.078 193 L CA 2.114 56.853 54.840 -0.168 0.000 0.749 193 L CB -1.655 40.300 42.059 -0.173 0.000 0.901 193 L HN 0.189 nan 8.230 nan 0.000 0.433 194 F N 1.261 120.900 119.950 -0.519 0.000 2.091 194 F HA -0.267 4.260 4.527 -0.001 0.000 0.299 194 F C 2.471 178.166 175.800 -0.175 0.000 1.103 194 F CA 2.428 60.193 58.000 -0.393 0.000 1.228 194 F CB -0.266 38.491 39.000 -0.405 0.000 0.984 194 F HN 0.365 nan 8.300 nan 0.000 0.477 195 N N -0.084 118.589 118.700 -0.046 0.000 2.244 195 N HA -0.151 4.588 4.740 -0.001 0.000 0.183 195 N C 1.990 177.408 175.510 -0.153 0.000 1.016 195 N CA 1.938 54.940 53.050 -0.080 0.000 0.866 195 N CB -1.047 37.458 38.487 0.030 0.000 0.980 195 N HN 0.539 nan 8.380 nan 0.000 0.430 196 T N -1.315 113.157 114.554 -0.136 0.000 2.962 196 T HA -0.015 4.334 4.350 -0.001 0.000 0.270 196 T C 1.472 176.084 174.700 -0.147 0.000 1.088 196 T CA 0.795 62.825 62.100 -0.116 0.000 1.127 196 T CB -0.011 68.804 68.868 -0.087 0.000 0.883 196 T HN 0.247 nan 8.240 nan 0.000 0.493 197 R N 0.286 120.649 120.500 -0.228 0.000 2.437 197 R HA 0.425 4.764 4.340 -0.001 0.000 0.257 197 R C 0.451 176.567 176.300 -0.306 0.000 0.927 197 R CA -0.127 55.836 56.100 -0.228 0.000 1.078 197 R CB 0.667 30.842 30.300 -0.208 0.000 1.161 197 R HN 0.259 nan 8.270 nan 0.000 0.529 198 S N 1.158 116.617 115.700 -0.401 0.000 2.503 198 S HA 0.153 4.623 4.470 -0.001 0.000 0.301 198 S C 0.235 174.710 174.600 -0.209 0.000 1.087 198 S CA -0.917 57.042 58.200 -0.402 0.000 1.042 198 S CB 0.949 63.678 63.200 -0.786 0.000 1.043 198 S HN 0.352 nan 8.310 nan 0.000 0.489 199 N N 3.258 121.879 118.700 -0.133 0.000 2.461 199 N HA 0.067 4.806 4.740 -0.001 0.000 0.188 199 N C -0.082 175.377 175.510 -0.084 0.000 1.134 199 N CA 0.200 53.198 53.050 -0.087 0.000 0.878 199 N CB -0.111 38.342 38.487 -0.057 0.000 0.972 199 N HN 0.349 nan 8.380 nan 0.000 0.456 200 N N 0.959 119.608 118.700 -0.085 0.000 2.813 200 N HA 0.275 5.015 4.740 -0.001 0.000 0.282 200 N C -2.815 172.692 175.510 -0.004 0.000 1.748 200 N CA -1.871 51.120 53.050 -0.098 0.000 0.860 200 N CB 0.719 39.102 38.487 -0.174 0.000 1.204 200 N HN 0.091 nan 8.380 nan 0.000 0.490 201 P HA 0.048 nan 4.420 nan 0.000 0.266 201 P C 0.119 177.474 177.300 0.093 0.000 1.193 201 P CA 0.191 63.332 63.100 0.068 0.000 0.770 201 P CB 1.190 32.894 31.700 0.006 0.000 0.836 202 I N 2.305 122.983 120.570 0.179 0.000 2.371 202 I HA 0.132 4.302 4.170 -0.001 0.000 0.290 202 I C 1.006 177.163 176.117 0.067 0.000 1.028 202 I CA -0.562 60.800 61.300 0.102 0.000 1.345 202 I CB 0.950 38.998 38.000 0.080 0.000 1.407 202 I HN 0.158 nan 8.210 nan 0.000 0.501 203 V N 5.383 125.315 119.914 0.028 0.000 3.193 203 V HA 0.562 4.681 4.120 -0.001 0.000 0.320 203 V C -0.216 175.900 176.094 0.038 0.000 1.112 203 V CA -0.885 61.426 62.300 0.018 0.000 1.026 203 V CB 2.018 33.821 31.823 -0.033 0.000 1.128 203 V HN 0.371 nan 8.190 nan 0.000 0.452 204 I N 2.018 122.604 120.570 0.027 0.000 2.312 204 I HA 0.280 4.450 4.170 -0.001 0.000 0.290 204 I C 0.808 176.937 176.117 0.020 0.000 1.008 204 I CA -0.633 60.680 61.300 0.021 0.000 1.226 204 I CB 0.480 38.483 38.000 0.006 0.000 1.371 204 I HN 0.910 nan 8.210 nan 0.000 0.468 205 F N 5.207 125.108 119.950 -0.082 0.000 2.120 205 F HA -0.281 4.245 4.527 -0.001 0.000 0.300 205 F C 2.012 177.760 175.800 -0.086 0.000 1.095 205 F CA 1.860 59.813 58.000 -0.078 0.000 1.249 205 F CB 0.229 39.190 39.000 -0.066 0.000 0.995 205 F HN 0.493 nan 8.300 nan 0.000 0.480 206 Q N 0.072 119.898 119.800 0.043 0.000 2.369 206 Q HA -0.116 4.223 4.340 -0.001 0.000 0.206 206 Q C 1.115 177.021 176.000 -0.157 0.000 0.963 206 Q CA 1.248 57.028 55.803 -0.039 0.000 0.894 206 Q CB -0.195 28.570 28.738 0.045 0.000 0.965 206 Q HN 0.699 nan 8.270 nan 0.000 0.475 207 Q N -2.112 117.596 119.800 -0.153 0.000 2.165 207 Q HA 0.377 4.716 4.340 -0.001 0.000 0.245 207 Q C 0.021 175.908 176.000 -0.187 0.000 0.841 207 Q CA -0.041 55.676 55.803 -0.144 0.000 1.078 207 Q CB 0.875 29.570 28.738 -0.073 0.000 1.169 207 Q HN -0.067 nan 8.270 nan 0.000 0.475 208 S N 0.127 115.648 115.700 -0.298 0.000 3.031 208 S HA 0.248 4.718 4.470 -0.001 0.000 0.253 208 S C 0.989 175.337 174.600 -0.421 0.000 0.996 208 S CA -0.348 57.676 58.200 -0.294 0.000 1.098 208 S CB 0.254 63.320 63.200 -0.224 0.000 1.042 208 S HN 0.298 nan 8.310 nan 0.000 0.593 209 L N 1.540 122.418 121.223 -0.573 0.000 1.989 209 L HA -0.148 4.191 4.340 -0.001 0.000 0.211 209 L C 2.609 179.122 176.870 -0.595 0.000 1.071 209 L CA 1.570 55.961 54.840 -0.749 0.000 0.749 209 L CB -0.421 40.987 42.059 -1.085 0.000 0.890 209 L HN 0.306 nan 8.230 nan 0.000 0.431 210 K N 0.070 120.164 120.400 -0.510 0.000 2.009 210 K HA -0.190 4.129 4.320 -0.001 0.000 0.210 210 K C 1.993 178.558 176.600 -0.057 0.000 1.049 210 K CA 1.810 58.015 56.287 -0.137 0.000 0.929 210 K CB -0.113 32.365 32.500 -0.037 0.000 0.714 210 K HN 0.060 nan 8.250 nan 0.000 0.440 211 V N 1.570 121.426 119.914 -0.097 0.000 2.392 211 V HA -0.255 3.864 4.120 -0.001 0.000 0.249 211 V C 2.246 178.338 176.094 -0.004 0.000 1.059 211 V CA 1.641 63.913 62.300 -0.046 0.000 1.051 211 V CB -0.338 31.439 31.823 -0.076 0.000 0.658 211 V HN 0.340 nan 8.190 nan 0.000 0.455 212 L N -1.373 119.818 121.223 -0.052 0.000 2.179 212 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 212 L C 2.391 179.337 176.870 0.127 0.000 1.096 212 L CA 1.216 56.076 54.840 0.034 0.000 0.779 212 L CB -0.335 41.691 42.059 -0.056 0.000 0.922 212 L HN 0.346 nan 8.230 nan 0.000 0.443 213 M N -0.741 118.904 119.600 0.074 0.000 2.117 213 M HA -0.212 4.268 4.480 -0.001 0.000 0.262 213 M C 2.424 178.776 176.300 0.086 0.000 1.065 213 M CA 1.641 57.012 55.300 0.119 0.000 1.114 213 M CB 0.075 32.797 32.600 0.204 0.000 1.361 213 M HN 0.126 nan 8.290 nan 0.000 0.408 214 S N 0.454 116.203 115.700 0.083 0.000 2.353 214 S HA -0.197 4.273 4.470 -0.001 0.000 0.222 214 S C 1.513 176.142 174.600 0.047 0.000 1.035 214 S CA 1.778 60.010 58.200 0.052 0.000 1.025 214 S CB -0.640 62.595 63.200 0.058 0.000 0.902 214 S HN 0.635 nan 8.310 nan 0.000 0.440 215 F N 2.461 122.388 119.950 -0.039 0.000 2.095 215 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 215 F C 2.265 178.037 175.800 -0.047 0.000 1.104 215 F CA 1.261 59.238 58.000 -0.039 0.000 1.232 215 F CB -0.794 38.193 39.000 -0.023 0.000 0.987 215 F HN 0.176 nan 8.300 nan 0.000 0.475 216 A N 0.294 123.074 122.820 -0.067 0.000 1.972 216 A HA -0.083 4.237 4.320 -0.001 0.000 0.219 216 A C 2.215 179.618 177.584 -0.301 0.000 1.169 216 A CA 1.724 53.655 52.037 -0.177 0.000 0.635 216 A CB -0.973 18.048 19.000 0.036 0.000 0.810 216 A HN 0.508 nan 8.150 nan 0.000 0.446 217 L N -0.993 120.051 121.223 -0.298 0.000 2.529 217 L HA 0.083 4.423 4.340 -0.001 0.000 0.223 217 L C 1.132 177.600 176.870 -0.670 0.000 1.113 217 L CA -0.045 54.476 54.840 -0.532 0.000 0.861 217 L CB -0.282 41.648 42.059 -0.215 0.000 1.012 217 L HN 0.346 nan 8.230 nan 0.000 0.461 218 K N 1.052 121.213 120.400 -0.398 0.000 2.440 218 K HA 0.287 4.606 4.320 -0.001 0.000 0.270 218 K C 0.692 177.141 176.600 -0.251 0.000 0.980 218 K CA 0.812 56.946 56.287 -0.254 0.000 0.953 218 K CB 0.345 32.748 32.500 -0.162 0.000 0.925 218 K HN 0.115 nan 8.250 nan 0.000 0.497 219 G N 0.000 108.752 108.800 -0.080 0.000 5.446 219 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 219 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 219 G CA 0.000 45.120 45.100 0.034 0.000 0.502 219 G HN 0.000 nan 8.290 nan 0.000 0.925